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 2wtk_1_E DATA FIRST_RESID 60 DATA SEQUENCE SSFLPXXXCY ELLTVIGKGF EDLMTVNLAR YKPTGEYVTV RRINLEACSN DATA SEQUENCE EMVTFLQGEL HVSKLFNHPN IVPYRATFIA DNELWVVTSF MAYGSAKDLI DATA SEQUENCE CTHFMDGMNE LAIAYILQGV LKALDYIHHM GYVHRSVKAS HILISVDGKV DATA SEQUENCE YLSGLRSNLS MISHGQRQRV VHDFPKYSVK VLPWLSPEVL QQNLQGYDAK DATA SEQUENCE SDIYSVGITA CELANGHVPF XDMPATQMLL EKLXXTVPCX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXFS PHFHHFVEQC DATA SEQUENCE LQRNPDARPS ASTLLNHSFF KQIKRRASEA LPELLRPVTP ITNFEGSQSQ DATA SEQUENCE DHSGIFGLVX XXXXXXXXDW EF 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.543 174.600 -0.095 0.000 1.055 60 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 60 S CB 0.000 63.233 63.200 0.055 0.000 0.593 61 S N 1.223 116.819 115.700 -0.174 0.000 2.601 61 S HA 0.858 5.327 4.470 -0.001 0.000 0.271 61 S C -0.861 173.527 174.600 -0.353 0.000 1.305 61 S CA -0.128 58.017 58.200 -0.090 0.000 1.022 61 S CB 0.196 63.378 63.200 -0.030 0.000 0.940 61 S HN 0.496 nan 8.310 nan 0.000 0.525 62 F N 2.186 122.130 119.950 -0.011 0.000 2.576 62 F HA 0.562 5.089 4.527 0.000 0.000 0.313 62 F C -0.482 175.374 175.800 0.094 0.000 1.078 62 F CA -0.800 57.176 58.000 -0.040 0.000 0.921 62 F CB 1.585 40.546 39.000 -0.065 0.000 1.232 62 F HN 0.319 nan 8.300 nan 0.000 0.459 63 L N 3.541 124.954 121.223 0.316 0.000 2.346 63 L HA 0.620 4.959 4.340 -0.001 0.000 0.276 63 L C -2.384 174.430 176.870 -0.093 0.000 1.006 63 L CA -1.939 52.951 54.840 0.084 0.000 0.817 63 L CB 1.571 43.655 42.059 0.041 0.000 1.272 63 L HN 0.348 nan 8.230 nan 0.000 0.421 69 Y N 1.263 121.689 120.300 0.209 0.000 2.362 69 Y HA 0.407 4.957 4.550 -0.001 0.000 0.326 69 Y C -0.293 175.710 175.900 0.171 0.000 1.083 69 Y CA -0.476 57.781 58.100 0.263 0.000 1.073 69 Y CB 0.752 39.482 38.460 0.450 0.000 1.211 69 Y HN 0.079 nan 8.280 nan 0.000 0.433 70 E N 3.689 124.016 120.200 0.211 0.000 2.105 70 E HA 0.225 4.574 4.350 -0.001 0.000 0.285 70 E C -1.063 175.613 176.600 0.127 0.000 1.055 70 E CA -0.608 55.876 56.400 0.141 0.000 0.843 70 E CB 0.708 30.452 29.700 0.073 0.000 1.067 70 E HN 0.453 nan 8.360 nan 0.000 0.398 71 L N 5.143 126.429 121.223 0.106 0.000 2.380 71 L HA 0.178 4.517 4.340 -0.001 0.000 0.273 71 L C 0.052 176.928 176.870 0.011 0.000 1.138 71 L CA 0.336 55.189 54.840 0.022 0.000 0.832 71 L CB 0.708 42.761 42.059 -0.010 0.000 1.124 71 L HN 0.583 nan 8.230 nan 0.000 0.454 72 L N 0.681 121.890 121.223 -0.024 0.000 2.816 72 L HA 0.491 4.830 4.340 -0.001 0.000 0.245 72 L C 0.372 177.211 176.870 -0.052 0.000 1.687 72 L CA -0.552 54.272 54.840 -0.026 0.000 1.762 72 L CB -0.284 41.761 42.059 -0.023 0.000 2.007 72 L HN 0.489 nan 8.230 nan 0.000 0.558 73 T N 1.302 115.817 114.554 -0.065 0.000 2.720 73 T HA 0.073 4.422 4.350 -0.001 0.000 0.255 73 T C 0.142 174.800 174.700 -0.070 0.000 1.021 73 T CA -0.081 61.973 62.100 -0.077 0.000 1.145 73 T CB -0.490 68.306 68.868 -0.121 0.000 1.036 73 T HN 0.253 nan 8.240 nan 0.000 0.479 74 V N 5.523 125.410 119.914 -0.046 0.000 2.439 74 V HA 0.111 4.231 4.120 -0.001 0.000 0.271 74 V C 1.454 177.541 176.094 -0.013 0.000 1.040 74 V CA 0.122 62.408 62.300 -0.024 0.000 1.002 74 V CB 0.033 31.854 31.823 -0.003 0.000 1.000 74 V HN 0.890 nan 8.190 nan 0.000 0.477 75 I N 2.071 122.659 120.570 0.031 0.000 4.057 75 I HA 0.720 4.889 4.170 -0.001 0.000 0.334 75 I C 0.791 177.068 176.117 0.268 0.000 1.308 75 I CA 0.283 61.659 61.300 0.125 0.000 1.125 75 I CB 0.473 38.612 38.000 0.231 0.000 1.034 75 I HN 0.624 nan 8.210 nan 0.000 0.401 76 G N 1.616 110.509 108.800 0.154 0.000 2.356 76 G HA2 0.428 4.387 3.960 -0.001 0.000 0.294 76 G HA3 0.428 4.387 3.960 -0.001 0.000 0.294 76 G C -1.689 173.262 174.900 0.085 0.000 1.423 76 G CA -0.621 44.563 45.100 0.141 0.000 0.806 76 G HN 0.329 nan 8.290 nan 0.000 0.527 77 K N -1.399 119.051 120.400 0.084 0.000 2.283 77 K HA 0.952 5.272 4.320 -0.001 0.000 0.257 77 K C 0.064 176.719 176.600 0.091 0.000 1.066 77 K CA -0.497 55.833 56.287 0.072 0.000 0.891 77 K CB 2.054 34.592 32.500 0.062 0.000 1.438 77 K HN 2.133 nan 8.250 nan 0.000 0.464 78 G N -0.559 108.304 108.800 0.105 0.000 2.327 78 G HA2 0.274 4.233 3.960 -0.001 0.000 0.291 78 G HA3 0.274 4.233 3.960 -0.001 0.000 0.291 78 G C -1.310 173.719 174.900 0.214 0.000 1.290 78 G CA -0.489 44.701 45.100 0.151 0.000 0.857 78 G HN 0.813 nan 8.290 nan 0.000 0.520 79 F N 1.104 121.088 119.950 0.056 0.000 2.526 79 F HA -0.229 4.298 4.527 -0.001 0.000 0.225 79 F C 1.472 177.268 175.800 -0.006 0.000 1.031 79 F CA 1.380 59.397 58.000 0.028 0.000 0.915 79 F CB -1.051 37.959 39.000 0.016 0.000 0.952 79 F HN 0.922 nan 8.300 nan 0.000 0.834 80 E N 0.481 120.595 120.200 -0.143 0.000 3.253 80 E HA -0.332 4.017 4.350 -0.001 0.000 0.284 80 E C 0.507 177.048 176.600 -0.098 0.000 0.958 80 E CA 1.140 57.428 56.400 -0.187 0.000 0.917 80 E CB -1.338 28.124 29.700 -0.396 0.000 1.466 80 E HN 0.839 nan 8.360 nan 0.000 0.455 81 D N -2.245 118.142 120.400 -0.021 0.000 3.059 81 D HA -0.201 4.438 4.640 -0.001 0.000 0.208 81 D C 1.032 177.340 176.300 0.013 0.000 1.079 81 D CA 1.215 55.221 54.000 0.010 0.000 0.986 81 D CB -1.497 39.305 40.800 0.004 0.000 1.090 81 D HN 0.339 nan 8.370 nan 0.000 0.428 82 L N -0.573 120.660 121.223 0.016 0.000 2.375 82 L HA 0.192 4.531 4.340 -0.001 0.000 0.215 82 L C 1.487 178.419 176.870 0.103 0.000 1.108 82 L CA 0.456 55.326 54.840 0.051 0.000 0.830 82 L CB 0.045 42.127 42.059 0.038 0.000 0.959 82 L HN 0.080 nan 8.230 nan 0.000 0.457 83 M N 0.463 120.142 119.600 0.131 0.000 2.157 83 M HA 0.279 4.758 4.480 -0.001 0.000 0.354 83 M C -0.694 175.633 176.300 0.044 0.000 1.170 83 M CA 0.009 55.365 55.300 0.094 0.000 1.060 83 M CB 1.306 33.983 32.600 0.128 0.000 1.615 83 M HN -0.156 nan 8.290 nan 0.000 0.460 84 T N 4.144 118.696 114.554 -0.005 0.000 2.867 84 T HA 0.513 4.862 4.350 -0.001 0.000 0.282 84 T C -0.738 173.924 174.700 -0.063 0.000 1.000 84 T CA -0.537 61.548 62.100 -0.025 0.000 1.042 84 T CB 1.319 70.159 68.868 -0.047 0.000 0.973 84 T HN 0.502 nan 8.240 nan 0.000 0.465 85 V N 4.368 124.263 119.914 -0.032 0.000 2.394 85 V HA 0.422 4.541 4.120 -0.001 0.000 0.282 85 V C -0.055 176.008 176.094 -0.052 0.000 1.031 85 V CA -0.859 61.414 62.300 -0.044 0.000 0.881 85 V CB 1.168 33.004 31.823 0.022 0.000 0.982 85 V HN 0.831 nan 8.190 nan 0.000 0.451 86 N N 2.978 121.608 118.700 -0.116 0.000 2.321 86 N HA 0.603 5.342 4.740 -0.001 0.000 0.299 86 N C -0.873 174.572 175.510 -0.109 0.000 1.048 86 N CA -0.766 52.211 53.050 -0.121 0.000 0.836 86 N CB 2.193 40.565 38.487 -0.191 0.000 1.269 86 N HN 0.601 nan 8.380 nan 0.000 0.486 87 L N 2.206 123.357 121.223 -0.121 0.000 2.426 87 L HA 0.612 4.952 4.340 -0.001 0.000 0.271 87 L C -0.508 176.274 176.870 -0.147 0.000 1.169 87 L CA 0.395 55.104 54.840 -0.219 0.000 0.836 87 L CB 0.217 42.055 42.059 -0.369 0.000 1.112 87 L HN 0.692 nan 8.230 nan 0.000 0.465 88 A N 5.271 128.027 122.820 -0.107 0.000 2.572 88 A HA 0.673 4.992 4.320 -0.001 0.000 0.295 88 A C -1.031 176.585 177.584 0.054 0.000 1.072 88 A CA -0.832 51.212 52.037 0.011 0.000 0.691 88 A CB 1.161 20.197 19.000 0.060 0.000 1.291 88 A HN 0.714 nan 8.150 nan 0.000 0.404 89 R N 1.196 121.731 120.500 0.057 0.000 2.265 89 R HA 0.358 4.697 4.340 -0.001 0.000 0.328 89 R C -1.589 174.715 176.300 0.006 0.000 0.969 89 R CA -0.452 55.573 56.100 -0.125 0.000 0.832 89 R CB 0.540 30.719 30.300 -0.202 0.000 1.139 89 R HN 0.740 nan 8.270 nan 0.000 0.457 90 Y N 5.014 125.236 120.300 -0.131 0.000 2.587 90 Y HA 0.011 4.559 4.550 -0.002 0.000 0.344 90 Y C 0.615 176.389 175.900 -0.211 0.000 1.061 90 Y CA 0.314 58.317 58.100 -0.162 0.000 1.370 90 Y CB 0.758 39.202 38.460 -0.027 0.000 1.163 90 Y HN 0.654 nan 8.280 nan 0.000 0.527 91 K N 5.050 125.135 120.400 -0.525 0.000 2.026 91 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 91 K C -0.675 175.645 176.600 -0.466 0.000 1.048 91 K CA 1.797 57.840 56.287 -0.405 0.000 0.929 91 K CB -0.997 31.324 32.500 -0.298 0.000 0.713 91 K HN 0.513 nan 8.250 nan 0.000 0.439 92 P HA -0.233 nan 4.420 nan 0.000 0.213 92 P C 1.476 178.586 177.300 -0.317 0.000 1.176 92 P CA 2.055 64.842 63.100 -0.522 0.000 0.919 92 P CB -0.231 31.051 31.700 -0.697 0.000 0.791 93 T N -5.844 108.554 114.554 -0.261 0.000 3.054 93 T HA 0.291 4.640 4.350 -0.001 0.000 0.259 93 T C 1.539 176.178 174.700 -0.102 0.000 1.092 93 T CA 0.727 62.768 62.100 -0.099 0.000 1.121 93 T CB -0.603 68.270 68.868 0.008 0.000 0.912 93 T HN 0.320 nan 8.240 nan 0.000 0.489 94 G N 1.110 109.813 108.800 -0.162 0.000 2.159 94 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.256 94 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.256 94 G C -0.205 174.499 174.900 -0.327 0.000 0.977 94 G CA 0.213 45.178 45.100 -0.225 0.000 0.652 94 G HN 0.801 nan 8.290 nan 0.000 0.531 95 E N -0.037 120.060 120.200 -0.172 0.000 2.313 95 E HA 0.481 4.830 4.350 -0.001 0.000 0.276 95 E C -0.428 176.015 176.600 -0.262 0.000 1.031 95 E CA -0.799 55.522 56.400 -0.131 0.000 0.857 95 E CB 0.349 30.086 29.700 0.062 0.000 1.040 95 E HN 0.319 nan 8.360 nan 0.000 0.408 96 Y N 3.026 123.263 120.300 -0.104 0.000 2.327 96 Y HA 0.297 4.846 4.550 -0.001 0.000 0.336 96 Y C 0.496 176.294 175.900 -0.169 0.000 1.035 96 Y CA -0.457 57.459 58.100 -0.307 0.000 1.165 96 Y CB 1.040 38.960 38.460 -0.899 0.000 1.181 96 Y HN 0.267 nan 8.280 nan 0.000 0.494 97 V N -1.067 118.846 119.914 -0.002 0.000 3.105 97 V HA 0.693 4.812 4.120 -0.001 0.000 0.311 97 V C -0.469 175.618 176.094 -0.012 0.000 1.287 97 V CA -1.087 61.235 62.300 0.036 0.000 1.066 97 V CB 1.846 33.685 31.823 0.026 0.000 1.105 97 V HN 0.554 nan 8.190 nan 0.000 0.462 98 T N 1.151 115.699 114.554 -0.010 0.000 2.795 98 T HA 0.701 5.050 4.350 -0.001 0.000 0.282 98 T C -0.546 174.056 174.700 -0.163 0.000 0.980 98 T CA -0.291 61.782 62.100 -0.046 0.000 1.012 98 T CB 1.332 70.198 68.868 -0.003 0.000 0.936 98 T HN 0.734 nan 8.240 nan 0.000 0.457 99 V N 4.636 124.415 119.914 -0.226 0.000 2.409 99 V HA 0.450 4.569 4.120 -0.001 0.000 0.291 99 V C 0.049 175.907 176.094 -0.393 0.000 1.020 99 V CA -0.974 61.092 62.300 -0.389 0.000 0.848 99 V CB 1.404 32.867 31.823 -0.600 0.000 0.990 99 V HN 0.739 nan 8.190 nan 0.000 0.430 100 R N 4.791 125.074 120.500 -0.360 0.000 2.294 100 R HA 0.732 5.071 4.340 -0.001 0.000 0.319 100 R C -0.575 175.532 176.300 -0.321 0.000 0.984 100 R CA -0.581 55.356 56.100 -0.271 0.000 0.861 100 R CB 1.572 31.758 30.300 -0.189 0.000 1.104 100 R HN 0.629 nan 8.270 nan 0.000 0.451 101 R N 3.328 123.660 120.500 -0.279 0.000 2.575 101 R HA 0.533 4.872 4.340 -0.001 0.000 0.293 101 R C -0.729 175.551 176.300 -0.033 0.000 0.983 101 R CA -0.669 55.289 56.100 -0.237 0.000 0.887 101 R CB 2.048 32.081 30.300 -0.445 0.000 1.184 101 R HN 0.476 nan 8.270 nan 0.000 0.445 102 I N 1.894 122.505 120.570 0.070 0.000 2.497 102 I HA 0.163 4.332 4.170 -0.001 0.000 0.284 102 I C -0.307 175.887 176.117 0.129 0.000 1.060 102 I CA -0.723 60.639 61.300 0.104 0.000 1.071 102 I CB 1.909 39.975 38.000 0.110 0.000 1.216 102 I HN 0.572 nan 8.210 nan 0.000 0.442 103 N N 5.871 124.641 118.700 0.116 0.000 2.418 103 N HA -0.017 4.722 4.740 -0.001 0.000 0.277 103 N C 0.637 176.203 175.510 0.094 0.000 1.317 103 N CA -0.234 52.878 53.050 0.104 0.000 0.922 103 N CB 0.829 39.366 38.487 0.083 0.000 1.194 103 N HN 0.506 nan 8.380 nan 0.000 0.485 104 L N 3.593 124.870 121.223 0.089 0.000 2.291 104 L HA -0.052 4.287 4.340 -0.001 0.000 0.214 104 L C 2.253 179.162 176.870 0.066 0.000 1.120 104 L CA 1.087 55.975 54.840 0.081 0.000 0.799 104 L CB -1.019 41.081 42.059 0.069 0.000 0.925 104 L HN 0.577 nan 8.230 nan 0.000 0.446 105 E N 0.344 120.579 120.200 0.059 0.000 2.209 105 E HA -0.180 4.170 4.350 -0.001 0.000 0.196 105 E C 2.024 178.650 176.600 0.043 0.000 0.993 105 E CA 1.355 57.784 56.400 0.049 0.000 0.819 105 E CB -0.002 29.726 29.700 0.046 0.000 0.745 105 E HN 0.375 nan 8.360 nan 0.000 0.477 106 A N -0.973 121.874 122.820 0.044 0.000 2.275 106 A HA 0.167 4.486 4.320 -0.001 0.000 0.212 106 A C 0.598 178.193 177.584 0.019 0.000 1.201 106 A CA 0.027 52.080 52.037 0.027 0.000 0.843 106 A CB -0.142 18.870 19.000 0.020 0.000 0.873 106 A HN 0.287 nan 8.150 nan 0.000 0.492 107 C N 1.326 120.653 119.300 0.044 0.000 2.365 107 C HA 0.580 5.039 4.460 -0.001 0.000 0.351 107 C C 1.132 176.154 174.990 0.053 0.000 1.240 107 C CA -0.821 58.227 59.018 0.050 0.000 2.062 107 C CB 0.775 28.585 27.740 0.116 0.000 2.387 107 C HN 0.601 nan 8.230 nan 0.000 0.537 108 S N 2.925 118.655 115.700 0.050 0.000 2.576 108 S HA 0.008 4.477 4.470 -0.001 0.000 0.272 108 S C 1.067 175.717 174.600 0.084 0.000 1.352 108 S CA -0.366 57.873 58.200 0.066 0.000 1.021 108 S CB 0.446 63.692 63.200 0.077 0.000 0.887 108 S HN 0.792 nan 8.310 nan 0.000 0.542 109 N N 1.671 120.416 118.700 0.076 0.000 2.192 109 N HA -0.188 4.551 4.740 -0.001 0.000 0.188 109 N C 1.478 177.050 175.510 0.104 0.000 1.013 109 N CA 1.675 54.772 53.050 0.078 0.000 0.863 109 N CB -0.349 38.175 38.487 0.063 0.000 0.990 109 N HN 0.740 nan 8.380 nan 0.000 0.430 110 E N 0.895 121.170 120.200 0.125 0.000 2.028 110 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 110 E C 2.163 178.912 176.600 0.249 0.000 0.988 110 E CA 0.803 57.307 56.400 0.173 0.000 0.799 110 E CB -0.093 29.713 29.700 0.177 0.000 0.755 110 E HN 0.282 nan 8.360 nan 0.000 0.447 111 M N 0.490 120.234 119.600 0.240 0.000 2.089 111 M HA -0.236 4.243 4.480 -0.001 0.000 0.257 111 M C 2.437 178.893 176.300 0.261 0.000 1.071 111 M CA 1.392 56.851 55.300 0.266 0.000 1.096 111 M CB -0.429 32.259 32.600 0.147 0.000 1.330 111 M HN 0.037 nan 8.290 nan 0.000 0.403 112 V N -0.106 119.911 119.914 0.171 0.000 2.287 112 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 112 V C 2.312 178.466 176.094 0.100 0.000 1.053 112 V CA 2.429 64.797 62.300 0.113 0.000 1.027 112 V CB -1.228 30.645 31.823 0.083 0.000 0.646 112 V HN 0.531 nan 8.190 nan 0.000 0.447 113 T N -0.015 114.615 114.554 0.127 0.000 2.720 113 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 113 T C 1.674 176.455 174.700 0.134 0.000 1.037 113 T CA 2.024 64.188 62.100 0.106 0.000 1.144 113 T CB -0.427 68.510 68.868 0.115 0.000 0.864 113 T HN 0.446 nan 8.240 nan 0.000 0.444 114 F N 1.698 121.693 119.950 0.075 0.000 2.102 114 F HA -0.044 4.482 4.527 -0.001 0.000 0.298 114 F C 1.923 177.698 175.800 -0.042 0.000 1.105 114 F CA 1.121 59.170 58.000 0.083 0.000 1.239 114 F CB -0.494 38.666 39.000 0.267 0.000 0.991 114 F HN 0.046 nan 8.300 nan 0.000 0.474 115 L N -0.134 121.079 121.223 -0.016 0.000 2.042 115 L HA -0.275 4.065 4.340 -0.001 0.000 0.210 115 L C 2.504 179.267 176.870 -0.177 0.000 1.076 115 L CA 1.609 56.327 54.840 -0.204 0.000 0.749 115 L CB -0.928 41.033 42.059 -0.164 0.000 0.893 115 L HN 0.212 nan 8.230 nan 0.000 0.432 116 Q N -0.313 119.430 119.800 -0.095 0.000 2.135 116 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 116 Q C 2.328 178.253 176.000 -0.125 0.000 0.981 116 Q CA 1.412 57.164 55.803 -0.086 0.000 0.856 116 Q CB -0.379 28.333 28.738 -0.043 0.000 0.902 116 Q HN 0.632 nan 8.270 nan 0.000 0.425 117 G N 0.722 109.420 108.800 -0.169 0.000 2.418 117 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.217 117 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.217 117 G C 1.173 175.922 174.900 -0.251 0.000 1.158 117 G CA 0.750 45.731 45.100 -0.199 0.000 0.771 117 G HN 0.367 nan 8.290 nan 0.000 0.545 118 E N 0.168 120.150 120.200 -0.363 0.000 2.085 118 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 118 E C 2.539 178.912 176.600 -0.379 0.000 0.994 118 E CA 0.832 57.003 56.400 -0.382 0.000 0.801 118 E CB -0.196 29.273 29.700 -0.385 0.000 0.743 118 E HN 0.490 nan 8.360 nan 0.000 0.453 119 L N -0.280 120.769 121.223 -0.291 0.000 2.017 119 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 119 L C 2.734 179.448 176.870 -0.260 0.000 1.073 119 L CA 1.734 56.405 54.840 -0.282 0.000 0.745 119 L CB -0.892 41.074 42.059 -0.155 0.000 0.894 119 L HN 0.287 nan 8.230 nan 0.000 0.432 120 H N 0.061 118.971 119.070 -0.265 0.000 2.289 120 H HA -0.180 4.375 4.556 -0.001 0.000 0.296 120 H C 2.115 177.242 175.328 -0.336 0.000 1.091 120 H CA 2.343 58.250 56.048 -0.235 0.000 1.274 120 H CB -0.154 29.502 29.762 -0.177 0.000 1.364 120 H HN -0.001 nan 8.280 nan 0.000 0.490 121 V N -0.433 119.247 119.914 -0.391 0.000 2.358 121 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 121 V C 2.712 178.279 176.094 -0.878 0.000 1.047 121 V CA 1.912 63.775 62.300 -0.730 0.000 1.035 121 V CB -0.876 30.544 31.823 -0.672 0.000 0.658 121 V HN 0.578 nan 8.190 nan 0.000 0.452 122 S N -0.450 114.841 115.700 -0.681 0.000 2.370 122 S HA -0.233 4.236 4.470 -0.001 0.000 0.226 122 S C 2.073 176.428 174.600 -0.408 0.000 1.033 122 S CA 1.437 59.257 58.200 -0.634 0.000 1.011 122 S CB -0.229 62.248 63.200 -1.205 0.000 0.852 122 S HN 0.461 nan 8.310 nan 0.000 0.457 123 K N 0.875 121.047 120.400 -0.380 0.000 2.362 123 K HA 0.092 4.411 4.320 -0.001 0.000 0.200 123 K C 1.944 178.412 176.600 -0.220 0.000 1.046 123 K CA 0.530 56.676 56.287 -0.234 0.000 0.952 123 K CB -0.476 31.911 32.500 -0.189 0.000 0.753 123 K HN 0.454 nan 8.250 nan 0.000 0.466 124 L N -0.535 120.465 121.223 -0.371 0.000 2.156 124 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 124 L C 0.982 177.862 176.870 0.017 0.000 1.095 124 L CA 0.515 55.182 54.840 -0.290 0.000 0.770 124 L CB -0.070 41.672 42.059 -0.529 0.000 0.914 124 L HN 0.006 nan 8.230 nan 0.000 0.439 125 F N 0.257 120.168 119.950 -0.065 0.000 2.396 125 F HA 0.214 4.740 4.527 -0.002 0.000 0.343 125 F C 0.549 176.368 175.800 0.032 0.000 1.104 125 F CA -0.630 57.413 58.000 0.072 0.000 1.161 125 F CB 0.807 39.816 39.000 0.015 0.000 1.146 125 F HN -0.007 nan 8.300 nan 0.000 0.522 126 N N 3.211 122.041 118.700 0.217 0.000 2.571 126 N HA 0.157 4.896 4.740 -0.001 0.000 0.286 126 N C -1.867 173.508 175.510 -0.225 0.000 1.138 126 N CA -0.297 52.773 53.050 0.032 0.000 0.859 126 N CB 1.221 39.764 38.487 0.093 0.000 1.414 126 N HN 0.712 nan 8.380 nan 0.000 0.529 127 H N 2.827 121.690 119.070 -0.345 0.000 3.094 127 H HA 0.250 4.806 4.556 -0.001 0.000 0.335 127 H C -2.367 172.826 175.328 -0.225 0.000 1.254 127 H CA -0.653 55.110 56.048 -0.475 0.000 1.240 127 H CB 2.157 31.324 29.762 -0.990 0.000 1.936 127 H HN 0.229 nan 8.280 nan 0.000 0.536 128 P HA 0.050 nan 4.420 nan 0.000 0.226 128 P C -0.028 177.200 177.300 -0.121 0.000 1.153 128 P CA 0.998 63.954 63.100 -0.239 0.000 0.777 128 P CB 0.298 31.794 31.700 -0.340 0.000 0.794 129 N N -0.992 117.792 118.700 0.140 0.000 2.275 129 N HA 0.224 4.963 4.740 -0.001 0.000 0.236 129 N C -0.326 175.221 175.510 0.062 0.000 1.154 129 N CA -0.066 52.959 53.050 -0.041 0.000 0.866 129 N CB 0.212 38.672 38.487 -0.046 0.000 1.093 129 N HN 0.108 nan 8.380 nan 0.000 0.515 130 I N 0.628 121.308 120.570 0.183 0.000 2.418 130 I HA 0.175 4.344 4.170 -0.001 0.000 0.287 130 I C -0.163 176.146 176.117 0.320 0.000 1.008 130 I CA -1.141 60.275 61.300 0.192 0.000 1.104 130 I CB 2.043 40.075 38.000 0.053 0.000 1.264 130 I HN -0.156 nan 8.210 nan 0.000 0.438 131 V N 9.939 130.012 119.914 0.266 0.000 2.475 131 V HA 0.136 4.256 4.120 -0.001 0.000 0.292 131 V C -1.859 174.279 176.094 0.073 0.000 1.003 131 V CA -0.690 61.601 62.300 -0.014 0.000 1.120 131 V CB 0.335 32.055 31.823 -0.171 0.000 0.937 131 V HN 0.555 nan 8.190 nan 0.000 0.476 132 P HA 0.313 nan 4.420 nan 0.000 0.286 132 P C -1.580 175.785 177.300 0.108 0.000 1.261 132 P CA -0.368 62.820 63.100 0.147 0.000 0.821 132 P CB 0.770 32.516 31.700 0.077 0.000 1.013 133 Y N 1.096 121.350 120.300 -0.077 0.000 2.320 133 Y HA 0.364 4.912 4.550 -0.002 0.000 0.334 133 Y C 1.924 177.763 175.900 -0.100 0.000 1.055 133 Y CA -0.375 57.660 58.100 -0.109 0.000 1.143 133 Y CB 1.266 39.659 38.460 -0.112 0.000 1.193 133 Y HN 0.329 nan 8.280 nan 0.000 0.477 134 R N 1.633 122.101 120.500 -0.054 0.000 2.254 134 R HA 0.595 4.934 4.340 -0.001 0.000 0.193 134 R C -0.367 175.888 176.300 -0.075 0.000 0.929 134 R CA 0.466 56.510 56.100 -0.094 0.000 1.038 134 R CB 0.628 30.752 30.300 -0.292 0.000 1.009 134 R HN 0.645 nan 8.270 nan 0.000 0.512 135 A N -0.258 122.508 122.820 -0.091 0.000 2.594 135 A HA 0.486 4.805 4.320 -0.001 0.000 0.296 135 A C -1.234 176.351 177.584 0.003 0.000 1.056 135 A CA -0.495 51.565 52.037 0.039 0.000 0.693 135 A CB 1.888 20.959 19.000 0.119 0.000 1.278 135 A HN -0.075 nan 8.150 nan 0.000 0.408 136 T N 1.419 116.026 114.554 0.089 0.000 2.971 136 T HA 0.824 5.173 4.350 -0.001 0.000 0.304 136 T C -1.249 173.511 174.700 0.101 0.000 1.038 136 T CA -0.119 61.952 62.100 -0.047 0.000 1.007 136 T CB 0.387 69.238 68.868 -0.028 0.000 1.055 136 T HN 1.736 nan 8.240 nan 0.000 0.451 137 F N 2.928 122.899 119.950 0.035 0.000 2.807 137 F HA 0.724 5.250 4.527 -0.001 0.000 0.316 137 F C -1.979 173.792 175.800 -0.047 0.000 1.162 137 F CA -1.557 56.443 58.000 -0.002 0.000 0.910 137 F CB 0.721 39.721 39.000 -0.001 0.000 1.314 137 F HN 0.262 nan 8.300 nan 0.000 0.454 138 I N 2.145 122.848 120.570 0.222 0.000 2.359 138 I HA 0.560 4.729 4.170 -0.001 0.000 0.294 138 I C 0.729 176.871 176.117 0.042 0.000 0.987 138 I CA -0.369 60.971 61.300 0.066 0.000 1.225 138 I CB 0.721 38.742 38.000 0.035 0.000 1.366 138 I HN 1.007 nan 8.210 nan 0.000 0.466 139 A N 4.686 127.397 122.820 -0.182 0.000 1.941 139 A HA 0.110 4.430 4.320 -0.001 0.000 0.214 139 A C 1.335 178.814 177.584 -0.175 0.000 1.368 139 A CA 0.749 52.594 52.037 -0.319 0.000 0.651 139 A CB 0.063 18.525 19.000 -0.896 0.000 1.064 139 A HN 0.693 nan 8.150 nan 0.000 0.492 140 D N -1.551 118.773 120.400 -0.127 0.000 3.074 140 D HA 0.008 4.647 4.640 -0.001 0.000 0.227 140 D C 0.326 176.619 176.300 -0.012 0.000 1.553 140 D CA 0.820 54.792 54.000 -0.046 0.000 1.347 140 D CB -0.081 40.708 40.800 -0.018 0.000 1.021 140 D HN 0.443 nan 8.370 nan 0.000 0.260 141 N N 0.630 119.339 118.700 0.016 0.000 2.234 141 N HA 0.077 4.816 4.740 -0.001 0.000 0.227 141 N C -0.406 175.140 175.510 0.060 0.000 1.151 141 N CA 0.030 53.102 53.050 0.037 0.000 0.865 141 N CB 0.729 39.243 38.487 0.045 0.000 1.066 141 N HN 0.171 nan 8.380 nan 0.000 0.515 142 E N 0.140 120.380 120.200 0.065 0.000 2.244 142 E HA 0.377 4.726 4.350 -0.001 0.000 0.266 142 E C -1.282 175.388 176.600 0.117 0.000 0.914 142 E CA -1.130 55.356 56.400 0.143 0.000 0.794 142 E CB 2.312 32.200 29.700 0.313 0.000 1.210 142 E HN 0.042 nan 8.360 nan 0.000 0.414 143 L N 2.302 123.624 121.223 0.165 0.000 2.282 143 L HA 0.445 4.784 4.340 -0.001 0.000 0.288 143 L C -1.782 175.218 176.870 0.217 0.000 1.033 143 L CA -0.279 54.623 54.840 0.104 0.000 0.807 143 L CB 0.361 42.442 42.059 0.035 0.000 1.209 143 L HN 0.435 nan 8.230 nan 0.000 0.423 144 W N 5.063 126.139 121.300 -0.373 0.000 2.587 144 W HA 0.664 5.323 4.660 -0.002 0.000 0.324 144 W C -1.017 175.135 176.519 -0.612 0.000 1.040 144 W CA -0.975 56.039 57.345 -0.552 0.000 1.222 144 W CB 1.852 30.813 29.460 -0.831 0.000 1.381 144 W HN 0.190 nan 8.180 nan 0.000 0.483 145 V N 4.473 124.236 119.914 -0.252 0.000 2.443 145 V HA 0.384 4.503 4.120 -0.001 0.000 0.293 145 V C -0.364 175.559 176.094 -0.285 0.000 1.021 145 V CA -1.106 61.064 62.300 -0.216 0.000 0.848 145 V CB 1.472 33.253 31.823 -0.070 0.000 0.998 145 V HN 0.224 nan 8.190 nan 0.000 0.424 146 V N 4.895 124.628 119.914 -0.302 0.000 2.465 146 V HA 0.698 4.817 4.120 -0.001 0.000 0.279 146 V C 0.497 176.377 176.094 -0.357 0.000 1.045 146 V CA -0.028 62.062 62.300 -0.350 0.000 0.938 146 V CB 1.616 33.167 31.823 -0.454 0.000 0.986 146 V HN 1.061 nan 8.190 nan 0.000 0.467 147 T N 0.765 115.120 114.554 -0.332 0.000 2.883 147 T HA 0.510 4.859 4.350 -0.001 0.000 0.296 147 T C -0.188 174.387 174.700 -0.209 0.000 1.117 147 T CA -0.692 61.211 62.100 -0.328 0.000 1.006 147 T CB 1.684 70.274 68.868 -0.462 0.000 1.191 147 T HN 0.410 nan 8.240 nan 0.000 0.508 148 S N 0.751 116.342 115.700 -0.183 0.000 2.568 148 S HA 0.347 4.816 4.470 -0.001 0.000 0.282 148 S C -0.475 174.113 174.600 -0.019 0.000 1.338 148 S CA -0.465 57.684 58.200 -0.084 0.000 1.045 148 S CB -0.330 62.799 63.200 -0.118 0.000 0.873 148 S HN 0.571 nan 8.310 nan 0.000 0.516 149 F N 4.414 124.320 119.950 -0.073 0.000 2.444 149 F HA 0.358 4.884 4.527 -0.002 0.000 0.360 149 F C -0.088 175.719 175.800 0.012 0.000 1.106 149 F CA -0.957 57.030 58.000 -0.021 0.000 1.170 149 F CB 0.301 39.303 39.000 0.002 0.000 1.113 149 F HN 0.305 nan 8.300 nan 0.000 0.521 150 M N 7.459 126.743 119.600 -0.526 0.000 2.151 150 M HA 0.254 4.733 4.480 -0.001 0.000 0.349 150 M C 1.110 176.869 176.300 -0.901 0.000 1.284 150 M CA -0.181 54.805 55.300 -0.524 0.000 1.173 150 M CB -0.075 32.361 32.600 -0.274 0.000 1.469 150 M HN 0.794 nan 8.290 nan 0.000 0.439 151 A N 2.922 125.266 122.820 -0.793 0.000 1.972 151 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 151 A C 1.678 179.169 177.584 -0.155 0.000 1.169 151 A CA 1.435 53.103 52.037 -0.614 0.000 0.635 151 A CB -0.533 18.389 19.000 -0.130 0.000 0.810 151 A HN 0.770 nan 8.150 nan 0.000 0.446 152 Y N -0.530 119.691 120.300 -0.131 0.000 2.516 152 Y HA 0.262 4.811 4.550 -0.002 0.000 0.291 152 Y C 1.845 177.570 175.900 -0.292 0.000 1.131 152 Y CA 0.522 58.582 58.100 -0.068 0.000 1.281 152 Y CB -0.049 38.368 38.460 -0.071 0.000 1.013 152 Y HN 0.579 nan 8.280 nan 0.000 0.554 153 G N 0.049 108.561 108.800 -0.480 0.000 2.568 153 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.222 153 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.222 153 G C -0.168 174.432 174.900 -0.499 0.000 1.321 153 G CA -0.340 44.068 45.100 -1.153 0.000 0.893 153 G HN 0.550 nan 8.290 nan 0.000 0.569 154 S N -0.340 115.097 115.700 -0.438 0.000 2.669 154 S HA 0.729 5.198 4.470 -0.001 0.000 0.270 154 S C 1.786 176.312 174.600 -0.123 0.000 1.225 154 S CA 0.646 58.734 58.200 -0.187 0.000 0.991 154 S CB 1.572 64.704 63.200 -0.112 0.000 0.987 154 S HN 2.357 nan 8.310 nan 0.000 0.552 155 A N 0.976 123.758 122.820 -0.064 0.000 2.067 155 A HA 0.030 4.349 4.320 -0.001 0.000 0.219 155 A C 2.039 179.631 177.584 0.014 0.000 1.158 155 A CA 1.625 53.645 52.037 -0.027 0.000 0.661 155 A CB -0.834 18.149 19.000 -0.028 0.000 0.801 155 A HN 0.831 nan 8.150 nan 0.000 0.452 156 K N 0.694 121.093 120.400 -0.001 0.000 2.057 156 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 156 K C 1.381 178.021 176.600 0.067 0.000 1.050 156 K CA 1.665 57.974 56.287 0.037 0.000 0.935 156 K CB -0.281 32.225 32.500 0.010 0.000 0.715 156 K HN 0.465 nan 8.250 nan 0.000 0.439 157 D N 0.575 120.990 120.400 0.025 0.000 2.103 157 D HA -0.222 4.418 4.640 -0.001 0.000 0.190 157 D C 1.973 178.362 176.300 0.148 0.000 0.997 157 D CA 1.600 55.643 54.000 0.071 0.000 0.833 157 D CB -0.308 40.436 40.800 -0.093 0.000 0.961 157 D HN 0.204 nan 8.370 nan 0.000 0.447 158 L N 0.525 121.839 121.223 0.151 0.000 2.079 158 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 158 L C 2.653 179.754 176.870 0.384 0.000 1.081 158 L CA 0.728 55.748 54.840 0.301 0.000 0.752 158 L CB -0.343 41.894 42.059 0.297 0.000 0.896 158 L HN 0.044 nan 8.230 nan 0.000 0.433 159 I N -0.953 119.778 120.570 0.269 0.000 2.094 159 I HA -0.327 3.842 4.170 -0.001 0.000 0.234 159 I C 2.653 178.890 176.117 0.201 0.000 1.063 159 I CA 1.322 62.774 61.300 0.253 0.000 1.328 159 I CB -0.375 37.729 38.000 0.173 0.000 1.058 159 I HN 0.329 nan 8.210 nan 0.000 0.400 160 C N -0.137 119.262 119.300 0.165 0.000 2.403 160 C HA -0.201 4.258 4.460 -0.001 0.000 0.279 160 C C 2.964 178.036 174.990 0.137 0.000 1.269 160 C CA 1.652 60.754 59.018 0.141 0.000 1.774 160 C CB -1.184 26.637 27.740 0.135 0.000 1.993 160 C HN 0.552 nan 8.230 nan 0.000 0.496 161 T N -3.356 111.297 114.554 0.166 0.000 3.031 161 T HA 0.001 4.350 4.350 -0.001 0.000 0.254 161 T C 1.399 176.193 174.700 0.157 0.000 1.060 161 T CA 1.525 63.725 62.100 0.166 0.000 1.135 161 T CB 0.033 69.026 68.868 0.208 0.000 0.896 161 T HN 0.790 nan 8.240 nan 0.000 0.472 162 H N -1.610 117.461 119.070 0.000 0.000 1.874 162 H HA 0.341 4.896 4.556 -0.001 0.000 0.163 162 H C -0.365 174.819 175.328 -0.239 0.000 0.956 162 H CA -0.176 55.761 56.048 -0.185 0.000 0.967 162 H CB 0.136 29.675 29.762 -0.372 0.000 0.950 162 H HN 0.184 nan 8.280 nan 0.000 0.345 163 F N 2.117 122.143 119.950 0.126 0.000 2.669 163 F HA 0.200 4.726 4.527 -0.002 0.000 0.353 163 F C 1.245 177.074 175.800 0.049 0.000 1.192 163 F CA -0.133 57.906 58.000 0.064 0.000 1.317 163 F CB 0.039 39.108 39.000 0.115 0.000 1.652 163 F HN 0.194 nan 8.300 nan 0.000 0.608 164 M N -0.119 119.549 119.600 0.113 0.000 2.296 164 M HA -0.152 4.327 4.480 -0.001 0.000 0.265 164 M C 0.951 177.329 176.300 0.129 0.000 1.064 164 M CA 1.399 56.765 55.300 0.110 0.000 1.109 164 M CB -0.046 32.587 32.600 0.054 0.000 1.396 164 M HN 0.183 nan 8.290 nan 0.000 0.430 165 D N 0.365 120.840 120.400 0.124 0.000 2.342 165 D HA 0.295 4.935 4.640 -0.001 0.000 0.221 165 D C 0.752 177.141 176.300 0.148 0.000 1.101 165 D CA 0.506 54.583 54.000 0.127 0.000 0.837 165 D CB 0.260 41.117 40.800 0.094 0.000 0.938 165 D HN 0.408 nan 8.370 nan 0.000 0.508 166 G N 0.551 109.456 108.800 0.175 0.000 2.555 166 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.686 166 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.686 166 G C -0.433 174.569 174.900 0.169 0.000 1.275 166 G CA -0.863 44.336 45.100 0.165 0.000 0.871 166 G HN 0.017 nan 8.290 nan 0.000 0.603 167 M N 0.342 119.974 119.600 0.054 0.000 2.363 167 M HA 0.383 4.863 4.480 -0.001 0.000 0.280 167 M C 0.566 176.838 176.300 -0.046 0.000 1.182 167 M CA -0.801 54.403 55.300 -0.161 0.000 0.974 167 M CB 0.751 33.170 32.600 -0.301 0.000 1.452 167 M HN 0.648 nan 8.290 nan 0.000 0.507 168 N N 0.462 119.078 118.700 -0.139 0.000 2.525 168 N HA 0.049 4.788 4.740 -0.001 0.000 0.271 168 N C 0.199 175.689 175.510 -0.033 0.000 1.194 168 N CA -0.336 52.686 53.050 -0.047 0.000 0.964 168 N CB 0.642 39.093 38.487 -0.060 0.000 1.126 168 N HN 0.634 nan 8.380 nan 0.000 0.452 169 E N 0.856 121.064 120.200 0.012 0.000 2.110 169 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 169 E C 1.269 177.773 176.600 -0.160 0.000 0.988 169 E CA 0.624 57.005 56.400 -0.032 0.000 0.804 169 E CB 0.061 29.809 29.700 0.079 0.000 0.745 169 E HN 0.567 nan 8.360 nan 0.000 0.458 170 L N 0.258 121.404 121.223 -0.128 0.000 2.017 170 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 170 L C 2.535 179.354 176.870 -0.086 0.000 1.073 170 L CA 1.288 56.031 54.840 -0.161 0.000 0.745 170 L CB -0.372 41.652 42.059 -0.058 0.000 0.894 170 L HN 0.211 nan 8.230 nan 0.000 0.432 171 A N 0.111 122.908 122.820 -0.040 0.000 1.908 171 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 171 A C 2.087 179.636 177.584 -0.058 0.000 1.181 171 A CA 1.903 53.920 52.037 -0.034 0.000 0.627 171 A CB -0.782 18.118 19.000 -0.167 0.000 0.818 171 A HN 0.471 nan 8.150 nan 0.000 0.445 172 I N -0.349 120.154 120.570 -0.113 0.000 2.286 172 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 172 I C 2.933 178.989 176.117 -0.101 0.000 1.115 172 I CA 0.938 62.177 61.300 -0.101 0.000 1.392 172 I CB -0.324 37.577 38.000 -0.166 0.000 1.065 172 I HN 0.357 nan 8.210 nan 0.000 0.418 173 A N 0.353 122.999 122.820 -0.290 0.000 1.902 173 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 173 A C 2.140 179.583 177.584 -0.236 0.000 1.181 173 A CA 1.599 53.298 52.037 -0.565 0.000 0.623 173 A CB -0.945 17.451 19.000 -1.007 0.000 0.818 173 A HN 0.374 nan 8.150 nan 0.000 0.443 174 Y N -0.137 120.084 120.300 -0.131 0.000 2.145 174 Y HA -0.135 4.415 4.550 -0.001 0.000 0.286 174 Y C 2.272 178.124 175.900 -0.079 0.000 1.145 174 Y CA 1.460 59.498 58.100 -0.104 0.000 1.148 174 Y CB -0.521 37.859 38.460 -0.134 0.000 0.981 174 Y HN 0.207 nan 8.280 nan 0.000 0.507 175 I N -0.467 120.152 120.570 0.081 0.000 2.127 175 I HA -0.338 3.831 4.170 -0.001 0.000 0.241 175 I C 2.172 178.322 176.117 0.055 0.000 1.075 175 I CA 1.474 62.791 61.300 0.029 0.000 1.334 175 I CB -0.559 37.441 38.000 0.000 0.000 1.040 175 I HN 0.193 nan 8.210 nan 0.000 0.405 176 L N -0.118 121.180 121.223 0.125 0.000 2.141 176 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 176 L C 2.661 179.627 176.870 0.161 0.000 1.094 176 L CA 1.150 56.125 54.840 0.224 0.000 0.763 176 L CB -0.558 41.719 42.059 0.363 0.000 0.908 176 L HN 0.380 nan 8.230 nan 0.000 0.437 177 Q N 0.061 119.901 119.800 0.067 0.000 2.050 177 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 177 Q C 2.181 178.066 176.000 -0.192 0.000 0.980 177 Q CA 1.845 57.460 55.803 -0.314 0.000 0.840 177 Q CB -0.247 28.300 28.738 -0.318 0.000 0.898 177 Q HN 0.557 nan 8.270 nan 0.000 0.424 178 G N -0.052 108.690 108.800 -0.096 0.000 2.446 178 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 178 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 178 G C 1.455 176.294 174.900 -0.102 0.000 1.168 178 G CA 1.035 46.074 45.100 -0.102 0.000 0.771 178 G HN 0.296 nan 8.290 nan 0.000 0.551 179 V N 0.562 120.434 119.914 -0.071 0.000 2.287 179 V HA -0.134 3.985 4.120 -0.001 0.000 0.248 179 V C 2.848 178.888 176.094 -0.091 0.000 1.053 179 V CA 1.358 63.615 62.300 -0.072 0.000 1.027 179 V CB -0.419 31.395 31.823 -0.016 0.000 0.646 179 V HN 0.234 nan 8.190 nan 0.000 0.447 180 L N -0.285 120.901 121.223 -0.062 0.000 2.083 180 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 180 L C 2.357 179.157 176.870 -0.117 0.000 1.083 180 L CA 1.756 56.557 54.840 -0.064 0.000 0.752 180 L CB -1.060 40.964 42.059 -0.057 0.000 0.899 180 L HN 0.320 nan 8.230 nan 0.000 0.433 181 K N -0.982 119.335 120.400 -0.138 0.000 2.026 181 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 181 K C 2.090 178.540 176.600 -0.250 0.000 1.048 181 K CA 1.435 57.656 56.287 -0.109 0.000 0.929 181 K CB -0.298 32.187 32.500 -0.024 0.000 0.713 181 K HN 0.317 nan 8.250 nan 0.000 0.439 182 A N 1.485 124.100 122.820 -0.341 0.000 1.902 182 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 182 A C 2.160 179.510 177.584 -0.390 0.000 1.181 182 A CA 1.325 53.044 52.037 -0.531 0.000 0.623 182 A CB -0.664 18.137 19.000 -0.332 0.000 0.818 182 A HN 0.164 nan 8.150 nan 0.000 0.443 183 L N -0.560 120.473 121.223 -0.316 0.000 2.093 183 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 183 L C 2.441 179.047 176.870 -0.440 0.000 1.085 183 L CA 1.478 56.053 54.840 -0.443 0.000 0.755 183 L CB -0.533 41.298 42.059 -0.380 0.000 0.904 183 L HN 0.407 nan 8.230 nan 0.000 0.435 184 D N -0.407 119.876 120.400 -0.195 0.000 2.133 184 D HA -0.299 4.340 4.640 -0.001 0.000 0.195 184 D C 2.026 178.313 176.300 -0.022 0.000 0.997 184 D CA 1.574 55.546 54.000 -0.047 0.000 0.840 184 D CB -0.066 40.725 40.800 -0.015 0.000 0.947 184 D HN 0.397 nan 8.370 nan 0.000 0.452 185 Y N 0.928 121.077 120.300 -0.250 0.000 2.153 185 Y HA -0.124 4.425 4.550 -0.002 0.000 0.289 185 Y C 2.342 178.118 175.900 -0.206 0.000 1.127 185 Y CA 2.109 60.074 58.100 -0.225 0.000 1.131 185 Y CB -0.529 37.683 38.460 -0.414 0.000 0.995 185 Y HN 0.073 nan 8.280 nan 0.000 0.505 186 I N -0.913 119.520 120.570 -0.228 0.000 2.361 186 I HA -0.245 3.924 4.170 -0.001 0.000 0.251 186 I C 1.921 178.052 176.117 0.023 0.000 1.133 186 I CA 1.953 63.060 61.300 -0.323 0.000 1.413 186 I CB -0.779 36.967 38.000 -0.423 0.000 1.073 186 I HN 0.263 nan 8.210 nan 0.000 0.424 187 H N -0.844 118.239 119.070 0.021 0.000 2.357 187 H HA -0.142 4.413 4.556 -0.001 0.000 0.301 187 H C 2.022 177.377 175.328 0.045 0.000 1.082 187 H CA 1.285 57.371 56.048 0.062 0.000 1.342 187 H CB -0.263 29.538 29.762 0.064 0.000 1.389 187 H HN 0.461 nan 8.280 nan 0.000 0.511 188 H N 0.647 119.743 119.070 0.043 0.000 2.421 188 H HA -0.100 4.455 4.556 -0.001 0.000 0.298 188 H C 1.548 176.840 175.328 -0.060 0.000 1.087 188 H CA 1.007 57.036 56.048 -0.031 0.000 1.330 188 H CB 0.242 29.956 29.762 -0.081 0.000 1.388 188 H HN 0.260 nan 8.280 nan 0.000 0.526 189 M N -0.168 119.435 119.600 0.005 0.000 2.659 189 M HA 0.068 4.547 4.480 -0.001 0.000 0.243 189 M C 1.331 177.760 176.300 0.216 0.000 1.111 189 M CA 0.861 56.214 55.300 0.088 0.000 1.070 189 M CB -0.892 31.793 32.600 0.141 0.000 1.525 189 M HN 0.508 nan 8.290 nan 0.000 0.517 190 G N 0.217 109.088 108.800 0.118 0.000 2.149 190 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.235 190 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.235 190 G C -0.344 174.516 174.900 -0.068 0.000 1.018 190 G CA -0.164 44.935 45.100 -0.002 0.000 0.728 190 G HN 0.461 nan 8.290 nan 0.000 0.508 191 Y N -1.582 118.810 120.300 0.154 0.000 2.567 191 Y HA 0.664 5.213 4.550 -0.001 0.000 0.333 191 Y C 0.507 176.565 175.900 0.263 0.000 1.106 191 Y CA -1.156 57.070 58.100 0.210 0.000 1.157 191 Y CB 2.254 40.931 38.460 0.362 0.000 1.277 191 Y HN 0.120 nan 8.280 nan 0.000 0.490 192 V N 1.612 121.770 119.914 0.406 0.000 2.540 192 V HA 0.131 4.250 4.120 -0.001 0.000 0.302 192 V C 0.620 176.959 176.094 0.409 0.000 1.035 192 V CA -0.742 61.800 62.300 0.403 0.000 0.873 192 V CB 1.332 33.328 31.823 0.287 0.000 0.992 192 V HN 0.922 nan 8.190 nan 0.000 0.428 193 H N 4.733 124.005 119.070 0.335 0.000 2.261 193 H HA -0.015 4.540 4.556 -0.002 0.000 0.301 193 H C 1.367 176.828 175.328 0.221 0.000 1.067 193 H CA 2.345 58.535 56.048 0.238 0.000 1.297 193 H CB 0.350 30.210 29.762 0.163 0.000 1.377 193 H HN 0.717 nan 8.280 nan 0.000 0.492 194 R N -1.210 119.525 120.500 0.391 0.000 3.840 194 R HA -0.128 4.211 4.340 -0.001 0.000 0.464 194 R C 0.552 177.029 176.300 0.294 0.000 0.986 194 R CA 0.915 57.180 56.100 0.276 0.000 1.305 194 R CB -2.130 28.287 30.300 0.194 0.000 1.950 194 R HN 0.487 nan 8.270 nan 0.000 0.526 195 S N -0.955 115.041 115.700 0.492 0.000 2.902 195 S HA 0.305 4.774 4.470 -0.001 0.000 0.250 195 S C 0.165 175.008 174.600 0.405 0.000 1.046 195 S CA -0.602 57.859 58.200 0.436 0.000 1.069 195 S CB 1.064 64.536 63.200 0.454 0.000 0.967 195 S HN 0.044 nan 8.310 nan 0.000 0.530 196 V N 4.004 124.069 119.914 0.251 0.000 2.425 196 V HA 0.343 4.462 4.120 -0.001 0.000 0.276 196 V C 0.278 176.337 176.094 -0.060 0.000 1.017 196 V CA 0.561 62.869 62.300 0.015 0.000 1.062 196 V CB -0.587 31.236 31.823 -0.001 0.000 0.997 196 V HN 0.769 nan 8.190 nan 0.000 0.476 197 K N 3.949 124.210 120.400 -0.231 0.000 2.597 197 K HA 0.674 4.993 4.320 -0.001 0.000 0.282 197 K C 0.433 176.841 176.600 -0.321 0.000 0.975 197 K CA -0.239 55.707 56.287 -0.569 0.000 0.867 197 K CB 1.561 33.133 32.500 -1.546 0.000 1.465 197 K HN 0.281 nan 8.250 nan 0.000 0.417 198 A N 1.109 123.806 122.820 -0.205 0.000 1.978 198 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 198 A C 2.101 179.615 177.584 -0.118 0.000 1.170 198 A CA 2.374 54.363 52.037 -0.080 0.000 0.636 198 A CB -0.995 18.016 19.000 0.018 0.000 0.810 198 A HN 0.906 nan 8.150 nan 0.000 0.448 199 S N -0.560 115.001 115.700 -0.233 0.000 2.442 199 S HA -0.182 4.288 4.470 -0.001 0.000 0.236 199 S C 1.090 175.626 174.600 -0.107 0.000 1.007 199 S CA 1.245 59.325 58.200 -0.200 0.000 0.965 199 S CB -0.797 62.237 63.200 -0.276 0.000 0.773 199 S HN 0.759 nan 8.310 nan 0.000 0.504 200 H N 0.077 119.082 119.070 -0.107 0.000 2.605 200 H HA 0.489 5.044 4.556 -0.001 0.000 0.308 200 H C -0.766 174.536 175.328 -0.044 0.000 1.080 200 H CA -0.467 55.551 56.048 -0.050 0.000 1.119 200 H CB 0.004 29.763 29.762 -0.006 0.000 1.479 200 H HN 0.364 nan 8.280 nan 0.000 0.537 201 I N 2.203 122.800 120.570 0.046 0.000 2.439 201 I HA 0.194 4.363 4.170 -0.001 0.000 0.283 201 I C -0.858 175.262 176.117 0.005 0.000 1.023 201 I CA -0.438 60.876 61.300 0.022 0.000 1.100 201 I CB 1.966 39.963 38.000 -0.005 0.000 1.238 201 I HN 0.085 nan 8.210 nan 0.000 0.445 202 L N 6.997 128.246 121.223 0.043 0.000 2.307 202 L HA 0.586 4.925 4.340 -0.001 0.000 0.284 202 L C -0.496 176.424 176.870 0.084 0.000 1.023 202 L CA -0.700 54.153 54.840 0.022 0.000 0.810 202 L CB 1.740 43.798 42.059 -0.002 0.000 1.231 202 L HN 0.470 nan 8.230 nan 0.000 0.423 203 I N 2.034 122.617 120.570 0.022 0.000 2.312 203 I HA 0.158 4.327 4.170 -0.001 0.000 0.290 203 I C 0.811 177.018 176.117 0.151 0.000 1.008 203 I CA 0.112 61.441 61.300 0.048 0.000 1.226 203 I CB 1.653 39.583 38.000 -0.118 0.000 1.371 203 I HN 0.592 nan 8.210 nan 0.000 0.468 204 S N 3.623 119.450 115.700 0.212 0.000 2.563 204 S HA 0.011 4.480 4.470 -0.001 0.000 0.269 204 S C 1.560 176.277 174.600 0.196 0.000 1.364 204 S CA -0.532 57.788 58.200 0.200 0.000 1.010 204 S CB 0.769 64.152 63.200 0.305 0.000 0.877 204 S HN 0.460 nan 8.310 nan 0.000 0.549 205 V N 1.568 121.536 119.914 0.090 0.000 3.061 205 V HA -0.143 3.976 4.120 -0.001 0.000 0.269 205 V C 0.573 176.731 176.094 0.106 0.000 1.154 205 V CA 1.928 64.264 62.300 0.060 0.000 1.168 205 V CB -1.410 30.464 31.823 0.085 0.000 0.758 205 V HN 0.912 nan 8.190 nan 0.000 0.530 206 D N -2.320 118.169 120.400 0.148 0.000 3.404 206 D HA 0.384 5.024 4.640 -0.001 0.000 0.329 206 D C 0.828 177.166 176.300 0.064 0.000 1.421 206 D CA 0.274 54.343 54.000 0.116 0.000 0.742 206 D CB 0.045 40.885 40.800 0.068 0.000 1.290 206 D HN 0.254 nan 8.370 nan 0.000 0.600 207 G N 0.566 109.406 108.800 0.066 0.000 2.217 207 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.246 207 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.246 207 G C 0.126 174.958 174.900 -0.113 0.000 0.990 207 G CA -0.162 44.889 45.100 -0.082 0.000 0.627 207 G HN 0.413 nan 8.290 nan 0.000 0.522 208 K N 1.323 121.690 120.400 -0.054 0.000 2.383 208 K HA 0.443 4.762 4.320 -0.001 0.000 0.286 208 K C 0.667 177.118 176.600 -0.250 0.000 1.051 208 K CA 0.220 56.406 56.287 -0.169 0.000 0.974 208 K CB 1.999 34.425 32.500 -0.124 0.000 0.968 208 K HN 0.679 nan 8.250 nan 0.000 0.475 209 V N 1.994 121.709 119.914 -0.331 0.000 2.465 209 V HA 0.389 4.508 4.120 -0.001 0.000 0.279 209 V C -1.049 174.779 176.094 -0.442 0.000 1.045 209 V CA -0.518 61.632 62.300 -0.249 0.000 0.938 209 V CB 0.057 31.799 31.823 -0.135 0.000 0.986 209 V HN 0.516 nan 8.190 nan 0.000 0.467 210 Y N 4.248 124.521 120.300 -0.044 0.000 2.409 210 Y HA 0.591 5.140 4.550 -0.002 0.000 0.343 210 Y C -0.031 175.847 175.900 -0.036 0.000 0.973 210 Y CA -0.845 57.234 58.100 -0.035 0.000 1.064 210 Y CB 2.078 40.516 38.460 -0.037 0.000 1.207 210 Y HN 0.676 nan 8.280 nan 0.000 0.452 211 L N 3.883 125.165 121.223 0.099 0.000 2.292 211 L HA 0.486 4.825 4.340 -0.001 0.000 0.284 211 L C 0.145 177.083 176.870 0.114 0.000 1.065 211 L CA 0.036 54.904 54.840 0.047 0.000 0.806 211 L CB 1.005 43.030 42.059 -0.057 0.000 1.175 211 L HN 0.963 nan 8.230 nan 0.000 0.431 212 S N 2.042 117.808 115.700 0.110 0.000 2.816 212 S HA 0.645 5.115 4.470 -0.001 0.000 0.253 212 S C 0.737 175.350 174.600 0.023 0.000 1.055 212 S CA 0.033 58.279 58.200 0.077 0.000 1.032 212 S CB 0.915 64.118 63.200 0.005 0.000 1.270 212 S HN 1.092 nan 8.310 nan 0.000 0.587 213 G N 0.275 108.865 108.800 -0.351 0.000 2.246 213 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.273 213 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.273 213 G C 0.369 175.077 174.900 -0.320 0.000 1.055 213 G CA 0.476 45.146 45.100 -0.716 0.000 0.851 213 G HN 0.670 nan 8.290 nan 0.000 0.500 214 L N -0.967 120.167 121.223 -0.148 0.000 2.362 214 L HA 0.002 4.341 4.340 -0.001 0.000 0.219 214 L C 2.918 179.642 176.870 -0.244 0.000 1.134 214 L CA 1.378 56.108 54.840 -0.183 0.000 0.807 214 L CB -0.304 41.698 42.059 -0.096 0.000 0.927 214 L HN 0.449 nan 8.230 nan 0.000 0.447 215 R N 0.396 120.769 120.500 -0.212 0.000 2.139 215 R HA -0.203 4.136 4.340 -0.001 0.000 0.243 215 R C 2.264 178.448 176.300 -0.194 0.000 1.145 215 R CA 1.877 57.827 56.100 -0.251 0.000 0.976 215 R CB -0.102 30.125 30.300 -0.122 0.000 0.866 215 R HN 0.473 nan 8.270 nan 0.000 0.449 216 S N -0.616 115.042 115.700 -0.069 0.000 2.593 216 S HA 0.047 4.516 4.470 -0.001 0.000 0.217 216 S C 0.133 174.745 174.600 0.020 0.000 0.966 216 S CA -0.388 57.853 58.200 0.069 0.000 0.914 216 S CB -0.081 63.186 63.200 0.111 0.000 0.776 216 S HN 0.177 nan 8.310 nan 0.000 0.523 217 N N 2.627 121.280 118.700 -0.079 0.000 2.438 217 N HA 0.224 4.963 4.740 -0.001 0.000 0.267 217 N C -0.782 174.844 175.510 0.193 0.000 1.222 217 N CA 0.028 53.112 53.050 0.057 0.000 0.930 217 N CB 0.425 38.929 38.487 0.028 0.000 1.083 217 N HN 0.335 nan 8.380 nan 0.000 0.476 218 L N 1.645 123.022 121.223 0.256 0.000 2.317 218 L HA 0.460 4.799 4.340 -0.001 0.000 0.281 218 L C 0.031 176.972 176.870 0.120 0.000 1.024 218 L CA -0.405 54.548 54.840 0.189 0.000 0.810 218 L CB 1.565 43.717 42.059 0.154 0.000 1.240 218 L HN 0.458 nan 8.230 nan 0.000 0.427 219 S N 4.690 120.312 115.700 -0.130 0.000 2.537 219 S HA 0.340 4.809 4.470 -0.001 0.000 0.275 219 S C 0.747 175.136 174.600 -0.352 0.000 1.272 219 S CA -0.528 57.289 58.200 -0.638 0.000 1.050 219 S CB 0.835 63.602 63.200 -0.722 0.000 0.961 219 S HN 0.764 nan 8.310 nan 0.000 0.496 220 M N 4.031 123.421 119.600 -0.350 0.000 2.428 220 M HA 0.282 4.761 4.480 -0.001 0.000 0.239 220 M C -0.565 175.619 176.300 -0.193 0.000 1.121 220 M CA 0.211 55.377 55.300 -0.224 0.000 1.019 220 M CB 0.002 32.494 32.600 -0.181 0.000 1.485 220 M HN 0.557 nan 8.290 nan 0.000 0.484 221 I N 0.413 120.846 120.570 -0.229 0.000 2.301 221 I HA 0.124 4.293 4.170 -0.001 0.000 0.292 221 I C 0.291 176.320 176.117 -0.147 0.000 1.046 221 I CA -0.162 61.042 61.300 -0.159 0.000 1.282 221 I CB 0.808 38.722 38.000 -0.144 0.000 1.409 221 I HN -0.067 nan 8.210 nan 0.000 0.484 222 S N 5.623 121.254 115.700 -0.114 0.000 2.548 222 S HA 0.409 4.878 4.470 -0.001 0.000 0.276 222 S C -0.093 174.457 174.600 -0.083 0.000 1.129 222 S CA -0.431 57.669 58.200 -0.167 0.000 0.931 222 S CB 0.532 63.617 63.200 -0.190 0.000 1.068 222 S HN 0.773 nan 8.310 nan 0.000 0.480 223 H N 2.402 121.454 119.070 -0.031 0.000 2.839 223 H HA -0.174 4.381 4.556 -0.001 0.000 0.298 223 H C 1.246 176.559 175.328 -0.024 0.000 1.224 223 H CA 1.190 57.224 56.048 -0.023 0.000 1.144 223 H CB -1.671 28.079 29.762 -0.020 0.000 1.372 223 H HN 1.668 nan 8.280 nan 0.000 0.408 224 G N -0.422 108.402 108.800 0.039 0.000 2.200 224 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.267 224 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.267 224 G C 0.272 175.182 174.900 0.016 0.000 0.993 224 G CA 1.218 46.329 45.100 0.019 0.000 0.701 224 G HN 0.565 nan 8.290 nan 0.000 0.524 225 Q N -0.972 118.844 119.800 0.026 0.000 2.359 225 Q HA 0.474 4.813 4.340 -0.001 0.000 0.275 225 Q C -0.060 175.929 176.000 -0.018 0.000 1.082 225 Q CA -0.949 54.859 55.803 0.009 0.000 0.849 225 Q CB 1.416 30.169 28.738 0.026 0.000 1.377 225 Q HN 0.347 nan 8.270 nan 0.000 0.452 226 R N 2.246 122.727 120.500 -0.032 0.000 2.254 226 R HA 0.167 4.506 4.340 -0.001 0.000 0.318 226 R C -0.856 175.415 176.300 -0.049 0.000 1.031 226 R CA -0.307 55.759 56.100 -0.056 0.000 0.905 226 R CB 0.725 30.987 30.300 -0.064 0.000 1.050 226 R HN 0.478 nan 8.270 nan 0.000 0.456 227 Q N 3.454 123.215 119.800 -0.066 0.000 2.259 227 Q HA 0.094 4.433 4.340 -0.001 0.000 0.249 227 Q C 0.789 176.738 176.000 -0.086 0.000 0.914 227 Q CA -0.075 55.691 55.803 -0.062 0.000 0.904 227 Q CB 1.763 30.461 28.738 -0.067 0.000 1.213 227 Q HN 0.630 nan 8.270 nan 0.000 0.428 228 R N 1.543 122.001 120.500 -0.071 0.000 2.066 228 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 228 R C 0.687 176.911 176.300 -0.126 0.000 1.131 228 R CA 1.310 57.363 56.100 -0.080 0.000 0.955 228 R CB 0.306 30.575 30.300 -0.051 0.000 0.851 228 R HN 0.478 nan 8.270 nan 0.000 0.432 229 V N -2.143 117.674 119.914 -0.161 0.000 3.001 229 V HA 0.641 4.760 4.120 -0.001 0.000 0.314 229 V C -0.427 175.430 176.094 -0.395 0.000 1.099 229 V CA -1.088 61.039 62.300 -0.289 0.000 0.989 229 V CB 1.693 33.337 31.823 -0.299 0.000 1.040 229 V HN -0.085 nan 8.190 nan 0.000 0.434 230 V N 1.498 121.047 119.914 -0.609 0.000 3.019 230 V HA 0.675 4.794 4.120 -0.001 0.000 0.317 230 V C -0.129 175.522 176.094 -0.737 0.000 1.094 230 V CA -0.343 61.598 62.300 -0.597 0.000 1.000 230 V CB 2.161 33.633 31.823 -0.586 0.000 1.060 230 V HN 1.098 nan 8.190 nan 0.000 0.443 231 H N 1.606 120.623 119.070 -0.087 0.000 2.649 231 H HA 0.386 4.941 4.556 -0.001 0.000 0.258 231 H C -0.328 175.122 175.328 0.204 0.000 1.165 231 H CA -0.326 55.775 56.048 0.089 0.000 1.006 231 H CB 0.248 30.045 29.762 0.058 0.000 1.743 231 H HN 0.628 nan 8.280 nan 0.000 0.609 232 D N 1.147 121.731 120.400 0.307 0.000 2.313 232 D HA -0.011 4.628 4.640 -0.001 0.000 0.239 232 D C -0.587 175.940 176.300 0.379 0.000 1.142 232 D CA -0.543 53.633 54.000 0.292 0.000 0.847 232 D CB 0.509 41.423 40.800 0.189 0.000 1.082 232 D HN 0.175 nan 8.370 nan 0.000 0.480 233 F N 6.209 126.246 119.950 0.146 0.000 2.471 233 F HA 0.227 4.753 4.527 -0.001 0.000 0.365 233 F C -1.571 174.259 175.800 0.050 0.000 1.095 233 F CA -1.529 56.516 58.000 0.076 0.000 1.174 233 F CB 0.734 39.752 39.000 0.030 0.000 1.105 233 F HN 0.239 nan 8.300 nan 0.000 0.535 234 P HA 0.013 nan 4.420 nan 0.000 0.267 234 P C -0.897 176.221 177.300 -0.303 0.000 1.209 234 P CA -0.105 62.870 63.100 -0.208 0.000 0.763 234 P CB 0.706 32.308 31.700 -0.164 0.000 0.816 235 K N 2.519 122.752 120.400 -0.280 0.000 2.219 235 K HA 0.049 4.368 4.320 -0.001 0.000 0.258 235 K C 0.027 176.292 176.600 -0.559 0.000 1.008 235 K CA -0.174 55.724 56.287 -0.648 0.000 0.928 235 K CB -0.018 31.797 32.500 -1.141 0.000 0.983 235 K HN 0.443 nan 8.250 nan 0.000 0.484 236 Y N -1.113 119.088 120.300 -0.165 0.000 3.389 236 Y HA -0.241 4.308 4.550 -0.002 0.000 0.213 236 Y C 0.874 176.772 175.900 -0.003 0.000 1.272 236 Y CA 0.769 58.806 58.100 -0.105 0.000 1.444 236 Y CB -2.908 35.486 38.460 -0.111 0.000 1.445 236 Y HN 0.616 nan 8.280 nan 0.000 0.583 237 S N -3.673 112.049 115.700 0.037 0.000 2.650 237 S HA 0.295 4.764 4.470 -0.001 0.000 0.240 237 S C 1.399 176.036 174.600 0.061 0.000 1.007 237 S CA 0.206 58.426 58.200 0.033 0.000 0.984 237 S CB 0.092 63.226 63.200 -0.109 0.000 0.910 237 S HN 0.172 nan 8.310 nan 0.000 0.509 238 V N 2.984 122.946 119.914 0.080 0.000 2.250 238 V HA -0.272 3.847 4.120 -0.001 0.000 0.250 238 V C 2.683 178.857 176.094 0.133 0.000 1.060 238 V CA 2.283 64.641 62.300 0.097 0.000 1.030 238 V CB -0.643 31.230 31.823 0.085 0.000 0.643 238 V HN 0.570 nan 8.190 nan 0.000 0.445 239 K N -0.434 120.054 120.400 0.147 0.000 2.057 239 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 239 K C 2.043 178.830 176.600 0.312 0.000 1.049 239 K CA 1.428 57.832 56.287 0.195 0.000 0.931 239 K CB -0.453 32.130 32.500 0.139 0.000 0.714 239 K HN 0.384 nan 8.250 nan 0.000 0.440 240 V N 1.810 121.873 119.914 0.249 0.000 2.626 240 V HA -0.208 3.912 4.120 -0.001 0.000 0.252 240 V C 2.120 178.497 176.094 0.472 0.000 1.067 240 V CA 0.949 63.456 62.300 0.345 0.000 1.081 240 V CB -0.464 31.474 31.823 0.192 0.000 0.686 240 V HN 0.176 nan 8.190 nan 0.000 0.468 241 L N 0.192 121.574 121.223 0.264 0.000 2.125 241 L HA -0.251 4.089 4.340 -0.001 0.000 0.234 241 L C 0.126 177.081 176.870 0.141 0.000 1.110 241 L CA 2.844 57.780 54.840 0.161 0.000 0.832 241 L CB -2.431 39.692 42.059 0.107 0.000 0.922 241 L HN 0.308 nan 8.230 nan 0.000 0.449 242 P HA -0.217 nan 4.420 nan 0.000 0.217 242 P C 1.560 178.835 177.300 -0.042 0.000 1.151 242 P CA 1.675 64.719 63.100 -0.093 0.000 0.849 242 P CB -0.259 31.140 31.700 -0.501 0.000 0.787 243 W N -1.208 120.196 121.300 0.173 0.000 3.047 243 W HA 0.156 4.815 4.660 -0.001 0.000 0.250 243 W C 0.453 177.105 176.519 0.221 0.000 1.314 243 W CA 0.033 57.486 57.345 0.179 0.000 1.540 243 W CB -0.316 29.216 29.460 0.119 0.000 1.127 243 W HN -0.015 nan 8.180 nan 0.000 0.679 244 L N 1.604 123.022 121.223 0.325 0.000 2.350 244 L HA 0.107 4.447 4.340 -0.001 0.000 0.275 244 L C 1.329 178.233 176.870 0.055 0.000 1.099 244 L CA -0.301 54.640 54.840 0.169 0.000 0.808 244 L CB 0.952 43.034 42.059 0.038 0.000 1.149 244 L HN -0.246 nan 8.230 nan 0.000 0.442 245 S N 2.185 117.825 115.700 -0.100 0.000 2.576 245 S HA 0.146 4.615 4.470 -0.001 0.000 0.272 245 S C -1.850 172.467 174.600 -0.471 0.000 1.352 245 S CA -1.000 56.858 58.200 -0.570 0.000 1.021 245 S CB 0.735 63.727 63.200 -0.346 0.000 0.887 245 S HN 0.433 nan 8.310 nan 0.000 0.542 246 P HA -0.172 nan 4.420 nan 0.000 0.216 246 P C 1.501 178.696 177.300 -0.175 0.000 1.150 246 P CA 1.480 64.401 63.100 -0.298 0.000 0.843 246 P CB -0.067 31.474 31.700 -0.265 0.000 0.787 247 E N -0.504 119.598 120.200 -0.164 0.000 2.371 247 E HA -0.030 4.320 4.350 -0.001 0.000 0.194 247 E C 1.787 178.353 176.600 -0.055 0.000 1.012 247 E CA 0.628 56.992 56.400 -0.060 0.000 0.860 247 E CB -1.159 28.535 29.700 -0.009 0.000 0.811 247 E HN 0.073 nan 8.360 nan 0.000 0.502 248 V N 1.783 121.564 119.914 -0.221 0.000 2.261 248 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 248 V C 2.576 178.635 176.094 -0.058 0.000 1.047 248 V CA 1.539 63.587 62.300 -0.419 0.000 1.015 248 V CB -0.433 31.074 31.823 -0.527 0.000 0.642 248 V HN 0.224 nan 8.190 nan 0.000 0.446 249 L N 0.174 121.390 121.223 -0.011 0.000 2.240 249 L HA -0.140 4.199 4.340 -0.001 0.000 0.211 249 L C 2.663 179.562 176.870 0.049 0.000 1.106 249 L CA 1.261 56.176 54.840 0.124 0.000 0.793 249 L CB -0.474 41.608 42.059 0.038 0.000 0.927 249 L HN 0.541 nan 8.230 nan 0.000 0.446 250 Q N 0.073 119.874 119.800 0.001 0.000 2.389 250 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 250 Q C 0.129 176.121 176.000 -0.014 0.000 0.944 250 Q CA 0.210 56.000 55.803 -0.022 0.000 0.908 250 Q CB -0.123 28.600 28.738 -0.025 0.000 1.002 250 Q HN 0.414 nan 8.270 nan 0.000 0.493 251 Q N 1.673 121.499 119.800 0.043 0.000 2.451 251 Q HA -0.223 4.116 4.340 -0.001 0.000 0.305 251 Q C -0.707 175.328 176.000 0.058 0.000 1.345 251 Q CA 0.675 56.519 55.803 0.068 0.000 0.854 251 Q CB -1.898 26.808 28.738 -0.053 0.000 1.162 251 Q HN 0.777 nan 8.270 nan 0.000 0.440 252 N N -0.955 117.797 118.700 0.087 0.000 2.823 252 N HA 0.462 5.201 4.740 -0.001 0.000 0.324 252 N C 0.524 176.113 175.510 0.131 0.000 1.336 252 N CA -0.809 52.282 53.050 0.069 0.000 0.861 252 N CB -0.019 38.489 38.487 0.036 0.000 1.157 252 N HN 0.063 nan 8.380 nan 0.000 0.585 253 L N -0.780 120.493 121.223 0.083 0.000 2.275 253 L HA -0.081 4.258 4.340 -0.001 0.000 0.215 253 L C 2.454 179.454 176.870 0.217 0.000 1.119 253 L CA 1.034 55.928 54.840 0.091 0.000 0.790 253 L CB -0.586 41.490 42.059 0.029 0.000 0.919 253 L HN 0.702 nan 8.230 nan 0.000 0.443 254 Q N 0.455 120.351 119.800 0.160 0.000 2.245 254 Q HA 0.102 4.441 4.340 -0.001 0.000 0.201 254 Q C 1.324 177.369 176.000 0.076 0.000 0.955 254 Q CA 0.775 56.649 55.803 0.119 0.000 0.870 254 Q CB -0.054 28.721 28.738 0.062 0.000 0.945 254 Q HN 0.286 nan 8.270 nan 0.000 0.461 255 G N 1.037 109.910 108.800 0.122 0.000 2.575 255 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.267 255 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.267 255 G C -0.320 174.631 174.900 0.086 0.000 1.264 255 G CA 0.399 45.483 45.100 -0.026 0.000 0.935 255 G HN 0.850 nan 8.290 nan 0.000 0.568 256 Y N -1.108 119.098 120.300 -0.157 0.000 2.705 256 Y HA 0.739 5.288 4.550 -0.002 0.000 0.332 256 Y C -0.236 175.602 175.900 -0.104 0.000 1.221 256 Y CA -0.268 57.776 58.100 -0.094 0.000 1.059 256 Y CB 1.119 39.549 38.460 -0.048 0.000 1.298 256 Y HN 1.054 nan 8.280 nan 0.000 0.459 257 D N -0.302 120.097 120.400 -0.002 0.000 3.158 257 D HA 0.503 5.142 4.640 -0.001 0.000 0.314 257 D C 0.713 176.998 176.300 -0.026 0.000 1.308 257 D CA -0.282 53.650 54.000 -0.114 0.000 1.001 257 D CB 0.455 41.182 40.800 -0.123 0.000 1.389 257 D HN 0.775 nan 8.370 nan 0.000 0.595 258 A N -0.694 122.015 122.820 -0.184 0.000 2.070 258 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 258 A C 1.592 179.008 177.584 -0.279 0.000 1.159 258 A CA 1.090 52.833 52.037 -0.489 0.000 0.656 258 A CB -0.712 17.761 19.000 -0.878 0.000 0.800 258 A HN 0.376 nan 8.150 nan 0.000 0.453 259 K N 0.711 121.061 120.400 -0.084 0.000 2.525 259 K HA -0.029 4.290 4.320 -0.001 0.000 0.192 259 K C 1.858 178.514 176.600 0.094 0.000 1.029 259 K CA 1.017 57.316 56.287 0.020 0.000 1.029 259 K CB -0.116 32.396 32.500 0.021 0.000 0.814 259 K HN 0.704 nan 8.250 nan 0.000 0.503 260 S N 0.884 116.659 115.700 0.124 0.000 2.414 260 S HA -0.077 4.392 4.470 -0.001 0.000 0.227 260 S C 1.339 176.070 174.600 0.218 0.000 1.022 260 S CA 0.689 58.981 58.200 0.153 0.000 0.958 260 S CB -0.016 63.272 63.200 0.146 0.000 0.797 260 S HN 0.138 nan 8.310 nan 0.000 0.493 261 D N 1.724 122.273 120.400 0.248 0.000 2.224 261 D HA 0.055 4.694 4.640 -0.001 0.000 0.205 261 D C 1.750 178.192 176.300 0.238 0.000 0.965 261 D CA 0.467 54.639 54.000 0.286 0.000 0.852 261 D CB -0.192 40.846 40.800 0.396 0.000 0.947 261 D HN 0.323 nan 8.370 nan 0.000 0.494 262 I N 0.279 120.978 120.570 0.216 0.000 2.353 262 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 262 I C 2.206 178.381 176.117 0.097 0.000 1.119 262 I CA 0.673 62.058 61.300 0.141 0.000 1.417 262 I CB -1.169 36.899 38.000 0.113 0.000 1.078 262 I HN 0.036 nan 8.210 nan 0.000 0.421 263 Y N 2.034 122.351 120.300 0.029 0.000 2.165 263 Y HA -0.293 4.256 4.550 -0.002 0.000 0.286 263 Y C 2.750 178.677 175.900 0.046 0.000 1.155 263 Y CA 2.176 60.284 58.100 0.013 0.000 1.164 263 Y CB -0.108 38.369 38.460 0.028 0.000 0.978 263 Y HN 0.100 nan 8.280 nan 0.000 0.513 264 S N -0.939 114.902 115.700 0.234 0.000 2.406 264 S HA -0.149 4.320 4.470 -0.001 0.000 0.228 264 S C 2.107 176.790 174.600 0.138 0.000 1.020 264 S CA 1.043 59.381 58.200 0.230 0.000 0.965 264 S CB -0.572 62.814 63.200 0.310 0.000 0.798 264 S HN 0.314 nan 8.310 nan 0.000 0.488 265 V N 2.076 122.046 119.914 0.092 0.000 2.287 265 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 265 V C 2.687 178.781 176.094 -0.001 0.000 1.053 265 V CA 2.089 64.439 62.300 0.085 0.000 1.027 265 V CB -1.518 30.376 31.823 0.119 0.000 0.646 265 V HN 0.585 nan 8.190 nan 0.000 0.447 266 G N 0.154 108.847 108.800 -0.179 0.000 2.440 266 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 266 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 266 G C 1.460 176.191 174.900 -0.281 0.000 1.154 266 G CA 1.118 46.019 45.100 -0.331 0.000 0.767 266 G HN 0.403 nan 8.290 nan 0.000 0.552 267 I N 1.307 121.721 120.570 -0.259 0.000 2.142 267 I HA -0.133 4.036 4.170 -0.001 0.000 0.240 267 I C 2.910 179.021 176.117 -0.009 0.000 1.078 267 I CA 1.717 62.899 61.300 -0.198 0.000 1.343 267 I CB -1.709 36.196 38.000 -0.158 0.000 1.046 267 I HN 0.114 nan 8.210 nan 0.000 0.405 268 T N 1.567 116.220 114.554 0.165 0.000 2.759 268 T HA -0.128 4.221 4.350 -0.001 0.000 0.269 268 T C 2.086 176.854 174.700 0.113 0.000 1.042 268 T CA 1.475 63.702 62.100 0.212 0.000 1.140 268 T CB -0.339 68.639 68.868 0.184 0.000 0.864 268 T HN 0.475 nan 8.240 nan 0.000 0.455 269 A N 0.776 123.644 122.820 0.081 0.000 1.883 269 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 269 A C 2.691 180.261 177.584 -0.024 0.000 1.186 269 A CA 1.747 53.849 52.037 0.109 0.000 0.624 269 A CB -1.332 17.754 19.000 0.143 0.000 0.822 269 A HN 0.650 nan 8.150 nan 0.000 0.444 270 C N -0.948 118.254 119.300 -0.164 0.000 2.435 270 C HA -0.025 4.434 4.460 -0.001 0.000 0.279 270 C C 2.616 177.500 174.990 -0.176 0.000 1.321 270 C CA 1.013 59.883 59.018 -0.247 0.000 1.752 270 C CB -1.150 26.403 27.740 -0.311 0.000 1.959 270 C HN 0.778 nan 8.230 nan 0.000 0.500 271 E N 0.763 120.917 120.200 -0.076 0.000 2.072 271 E HA -0.138 4.211 4.350 -0.001 0.000 0.190 271 E C 2.006 178.613 176.600 0.012 0.000 0.982 271 E CA 0.943 57.337 56.400 -0.011 0.000 0.803 271 E CB -0.073 29.725 29.700 0.163 0.000 0.755 271 E HN 0.612 nan 8.360 nan 0.000 0.453 272 L N 0.397 121.643 121.223 0.038 0.000 2.056 272 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 272 L C 2.655 179.554 176.870 0.047 0.000 1.078 272 L CA 1.153 56.018 54.840 0.042 0.000 0.749 272 L CB -0.370 41.715 42.059 0.043 0.000 0.901 272 L HN 0.175 nan 8.230 nan 0.000 0.433 273 A N -0.023 122.817 122.820 0.034 0.000 1.968 273 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 273 A C 1.910 179.570 177.584 0.126 0.000 1.169 273 A CA 1.686 53.772 52.037 0.081 0.000 0.638 273 A CB -0.330 18.537 19.000 -0.222 0.000 0.812 273 A HN 0.439 nan 8.150 nan 0.000 0.446 274 N N -1.780 116.894 118.700 -0.044 0.000 2.454 274 N HA 0.215 4.954 4.740 -0.001 0.000 0.177 274 N C 1.273 176.704 175.510 -0.132 0.000 1.049 274 N CA 1.204 54.167 53.050 -0.146 0.000 0.887 274 N CB 0.166 38.382 38.487 -0.453 0.000 1.095 274 N HN 0.592 nan 8.380 nan 0.000 0.446 275 G N 0.545 109.304 108.800 -0.068 0.000 2.176 275 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.253 275 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.253 275 G C -0.158 174.800 174.900 0.096 0.000 0.979 275 G CA 0.608 45.739 45.100 0.053 0.000 0.641 275 G HN 0.672 nan 8.290 nan 0.000 0.530 276 H N -1.753 117.356 119.070 0.066 0.000 2.806 276 H HA 0.684 5.239 4.556 -0.001 0.000 0.367 276 H C -0.155 175.186 175.328 0.022 0.000 1.136 276 H CA -0.504 55.576 56.048 0.054 0.000 1.178 276 H CB 1.728 31.509 29.762 0.032 0.000 1.718 276 H HN 0.530 nan 8.280 nan 0.000 0.540 277 V N 2.997 123.004 119.914 0.154 0.000 2.788 277 V HA 0.071 4.190 4.120 -0.001 0.000 0.307 277 V C -2.058 173.993 176.094 -0.073 0.000 1.069 277 V CA -0.740 61.559 62.300 -0.002 0.000 1.173 277 V CB 0.127 31.911 31.823 -0.064 0.000 0.925 277 V HN 0.701 nan 8.190 nan 0.000 0.492 278 P HA 0.324 nan 4.420 nan 0.000 0.269 278 P C -0.594 176.505 177.300 -0.334 0.000 1.209 278 P CA 0.358 63.202 63.100 -0.427 0.000 0.776 278 P CB 0.091 31.391 31.700 -0.667 0.000 0.876 282 M N 1.239 120.865 119.600 0.043 0.000 2.233 282 M HA 0.276 4.755 4.480 -0.001 0.000 0.307 282 M C -1.915 174.402 176.300 0.029 0.000 1.026 282 M CA -0.434 54.887 55.300 0.035 0.000 1.109 282 M CB -0.726 31.899 32.600 0.042 0.000 1.463 282 M HN -0.209 nan 8.290 nan 0.000 0.436 283 P HA 0.012 nan 4.420 nan 0.000 0.269 283 P C 0.030 177.330 177.300 0.000 0.000 1.211 283 P CA 0.179 63.286 63.100 0.013 0.000 0.781 283 P CB 0.274 31.978 31.700 0.007 0.000 0.877 284 A N 1.895 124.716 122.820 0.002 0.000 1.969 284 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 284 A C 2.022 179.583 177.584 -0.039 0.000 1.169 284 A CA 2.104 54.135 52.037 -0.011 0.000 0.635 284 A CB -1.717 17.293 19.000 0.017 0.000 0.810 284 A HN 0.692 nan 8.150 nan 0.000 0.445 285 T N -2.434 112.102 114.554 -0.030 0.000 2.904 285 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 285 T C 1.851 176.516 174.700 -0.058 0.000 1.059 285 T CA 1.339 63.414 62.100 -0.042 0.000 1.137 285 T CB -0.342 68.509 68.868 -0.029 0.000 0.879 285 T HN 0.560 nan 8.240 nan 0.000 0.467 286 Q N 0.726 120.496 119.800 -0.050 0.000 2.119 286 Q HA -0.048 4.292 4.340 -0.001 0.000 0.201 286 Q C 2.348 178.289 176.000 -0.099 0.000 0.972 286 Q CA 1.718 57.492 55.803 -0.048 0.000 0.847 286 Q CB -0.355 28.373 28.738 -0.016 0.000 0.903 286 Q HN 0.760 nan 8.270 nan 0.000 0.433 287 M N -0.711 118.791 119.600 -0.164 0.000 2.419 287 M HA -0.027 4.452 4.480 -0.001 0.000 0.264 287 M C 1.681 177.701 176.300 -0.466 0.000 1.082 287 M CA 1.325 56.378 55.300 -0.412 0.000 1.119 287 M CB -0.329 31.996 32.600 -0.458 0.000 1.398 287 M HN 0.108 nan 8.290 nan 0.000 0.453 288 L N 0.171 121.243 121.223 -0.251 0.000 2.072 288 L HA 0.059 4.398 4.340 -0.001 0.000 0.205 288 L C 2.213 178.994 176.870 -0.148 0.000 1.079 288 L CA 1.634 56.362 54.840 -0.187 0.000 0.752 288 L CB -0.728 41.266 42.059 -0.109 0.000 0.906 288 L HN 0.534 nan 8.230 nan 0.000 0.436 289 L N -0.731 120.423 121.223 -0.114 0.000 2.046 289 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 289 L C 2.486 179.318 176.870 -0.063 0.000 1.077 289 L CA 1.673 56.470 54.840 -0.072 0.000 0.747 289 L CB -0.240 41.791 42.059 -0.047 0.000 0.896 289 L HN 0.445 nan 8.230 nan 0.000 0.432 290 E N -0.436 119.713 120.200 -0.085 0.000 2.072 290 E HA -0.256 4.093 4.350 -0.001 0.000 0.190 290 E C 2.063 178.661 176.600 -0.003 0.000 0.982 290 E CA 0.798 57.193 56.400 -0.009 0.000 0.803 290 E CB 0.072 29.827 29.700 0.091 0.000 0.755 290 E HN 0.272 nan 8.360 nan 0.000 0.453 291 K N 0.926 121.228 120.400 -0.162 0.000 2.063 291 K HA -0.073 4.246 4.320 -0.001 0.000 0.208 291 K C 1.253 177.830 176.600 -0.039 0.000 1.048 291 K CA 0.563 56.796 56.287 -0.090 0.000 0.928 291 K CB -0.221 32.143 32.500 -0.226 0.000 0.713 291 K HN -0.048 nan 8.250 nan 0.000 0.442 296 V N 1.628 121.593 119.914 0.085 0.000 3.023 296 V HA 0.656 4.775 4.120 -0.001 0.000 0.294 296 V C -2.380 173.621 176.094 -0.155 0.000 1.324 296 V CA -1.297 61.007 62.300 0.007 0.000 0.979 296 V CB 2.210 34.045 31.823 0.021 0.000 1.093 296 V HN 1.163 nan 8.190 nan 0.000 0.434 297 P HA 0.701 nan 4.420 nan 0.000 0.275 297 P C -0.846 176.295 177.300 -0.265 0.000 1.266 297 P CA -0.300 62.597 63.100 -0.339 0.000 0.793 297 P CB 0.536 31.954 31.700 -0.469 0.000 1.074 349 S N 1.580 117.516 115.700 0.393 0.000 2.560 349 S HA 0.227 4.696 4.470 -0.001 0.000 0.284 349 S C -2.083 172.712 174.600 0.325 0.000 1.327 349 S CA -0.668 57.702 58.200 0.282 0.000 1.055 349 S CB 1.181 64.538 63.200 0.261 0.000 0.868 349 S HN 0.387 nan 8.310 nan 0.000 0.506 350 P HA -0.191 nan 4.420 nan 0.000 0.216 350 P C 1.293 178.735 177.300 0.236 0.000 1.154 350 P CA 1.586 64.777 63.100 0.150 0.000 0.865 350 P CB -0.128 31.533 31.700 -0.064 0.000 0.789 351 H N -2.442 116.805 119.070 0.295 0.000 2.352 351 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 351 H C 1.923 177.488 175.328 0.396 0.000 1.097 351 H CA 1.015 57.309 56.048 0.410 0.000 1.311 351 H CB -1.183 28.820 29.762 0.401 0.000 1.377 351 H HN 0.126 nan 8.280 nan 0.000 0.504 352 F N 1.407 121.432 119.950 0.124 0.000 2.102 352 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 352 F C 2.313 177.940 175.800 -0.288 0.000 1.105 352 F CA 1.493 59.231 58.000 -0.438 0.000 1.239 352 F CB -0.800 37.914 39.000 -0.477 0.000 0.991 352 F HN 0.156 nan 8.300 nan 0.000 0.474 353 H N -1.924 117.057 119.070 -0.147 0.000 2.352 353 H HA -0.208 4.348 4.556 -0.001 0.000 0.299 353 H C 2.448 177.694 175.328 -0.137 0.000 1.097 353 H CA 2.175 58.077 56.048 -0.243 0.000 1.311 353 H CB -0.449 29.266 29.762 -0.078 0.000 1.377 353 H HN 0.358 nan 8.280 nan 0.000 0.504 354 H N -0.387 118.744 119.070 0.101 0.000 2.389 354 H HA -0.154 4.401 4.556 -0.002 0.000 0.299 354 H C 2.033 177.399 175.328 0.064 0.000 1.081 354 H CA 1.378 57.505 56.048 0.132 0.000 1.345 354 H CB -0.190 29.745 29.762 0.288 0.000 1.393 354 H HN 0.419 nan 8.280 nan 0.000 0.520 355 F N 1.276 121.061 119.950 -0.275 0.000 2.102 355 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 355 F C 2.237 177.749 175.800 -0.480 0.000 1.105 355 F CA 1.365 58.957 58.000 -0.681 0.000 1.239 355 F CB -0.793 37.605 39.000 -1.004 0.000 0.991 355 F HN -0.062 nan 8.300 nan 0.000 0.474 356 V N 0.748 120.269 119.914 -0.656 0.000 2.287 356 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 356 V C 2.427 178.209 176.094 -0.521 0.000 1.053 356 V CA 2.372 64.252 62.300 -0.699 0.000 1.027 356 V CB -0.813 30.606 31.823 -0.672 0.000 0.646 356 V HN 0.452 nan 8.190 nan 0.000 0.447 357 E N -0.654 119.325 120.200 -0.368 0.000 2.160 357 E HA -0.267 4.082 4.350 -0.001 0.000 0.195 357 E C 2.319 178.759 176.600 -0.266 0.000 0.991 357 E CA 1.369 57.617 56.400 -0.254 0.000 0.810 357 E CB -0.039 29.573 29.700 -0.146 0.000 0.742 357 E HN 0.640 nan 8.360 nan 0.000 0.466 358 Q N -0.616 118.965 119.800 -0.365 0.000 2.049 358 Q HA -0.139 4.200 4.340 -0.001 0.000 0.198 358 Q C 2.445 178.291 176.000 -0.256 0.000 0.971 358 Q CA 1.408 57.037 55.803 -0.289 0.000 0.833 358 Q CB -0.051 28.513 28.738 -0.290 0.000 0.896 358 Q HN 0.446 nan 8.270 nan 0.000 0.434 359 C N 0.440 119.495 119.300 -0.408 0.000 2.413 359 C HA -0.123 4.336 4.460 -0.001 0.000 0.277 359 C C 2.283 177.153 174.990 -0.201 0.000 1.265 359 C CA 0.665 59.479 59.018 -0.339 0.000 1.752 359 C CB -0.822 26.597 27.740 -0.535 0.000 1.998 359 C HN 0.432 nan 8.230 nan 0.000 0.489 360 L N 0.005 121.085 121.223 -0.237 0.000 2.592 360 L HA 0.087 4.426 4.340 -0.001 0.000 0.227 360 L C 0.888 177.789 176.870 0.052 0.000 1.127 360 L CA 0.040 54.780 54.840 -0.166 0.000 0.884 360 L CB -0.460 41.427 42.059 -0.287 0.000 1.065 360 L HN 0.453 nan 8.230 nan 0.000 0.457 361 Q N 0.327 120.137 119.800 0.017 0.000 2.333 361 Q HA -0.095 4.244 4.340 -0.001 0.000 0.299 361 Q C 1.163 177.215 176.000 0.087 0.000 1.067 361 Q CA 0.304 56.128 55.803 0.036 0.000 0.943 361 Q CB 0.799 29.539 28.738 0.004 0.000 1.233 361 Q HN 0.189 nan 8.270 nan 0.000 0.401 362 R N 1.837 122.372 120.500 0.059 0.000 2.092 362 R HA -0.113 4.226 4.340 -0.001 0.000 0.231 362 R C 0.166 176.477 176.300 0.018 0.000 1.119 362 R CA 0.854 56.979 56.100 0.042 0.000 0.970 362 R CB 0.192 30.509 30.300 0.028 0.000 0.864 362 R HN 0.498 nan 8.270 nan 0.000 0.440 363 N N 0.578 119.291 118.700 0.021 0.000 2.422 363 N HA 0.076 4.815 4.740 -0.001 0.000 0.264 363 N C -1.890 173.633 175.510 0.022 0.000 1.063 363 N CA -2.107 50.952 53.050 0.015 0.000 0.959 363 N CB 1.646 40.142 38.487 0.014 0.000 1.087 363 N HN -0.048 nan 8.380 nan 0.000 0.483 364 P HA -0.108 nan 4.420 nan 0.000 0.216 364 P C 0.191 177.505 177.300 0.023 0.000 1.150 364 P CA 1.152 64.268 63.100 0.026 0.000 0.837 364 P CB 0.430 32.144 31.700 0.022 0.000 0.786 365 D N -0.055 120.355 120.400 0.017 0.000 2.263 365 D HA -0.077 4.563 4.640 -0.001 0.000 0.208 365 D C 1.880 178.191 176.300 0.020 0.000 0.971 365 D CA 1.321 55.330 54.000 0.015 0.000 0.867 365 D CB -0.453 40.354 40.800 0.012 0.000 0.929 365 D HN 0.194 nan 8.370 nan 0.000 0.492 366 A N 0.367 123.199 122.820 0.020 0.000 2.147 366 A HA 0.053 4.372 4.320 -0.001 0.000 0.211 366 A C 1.137 178.733 177.584 0.019 0.000 1.160 366 A CA -0.063 51.987 52.037 0.021 0.000 0.781 366 A CB 0.051 19.062 19.000 0.018 0.000 0.842 366 A HN 0.026 nan 8.150 nan 0.000 0.475 367 R N 1.196 121.709 120.500 0.022 0.000 2.489 367 R HA 0.248 4.587 4.340 -0.001 0.000 0.287 367 R C -2.546 173.774 176.300 0.033 0.000 1.053 367 R CA -1.437 54.674 56.100 0.019 0.000 1.036 367 R CB 0.279 30.600 30.300 0.035 0.000 0.966 367 R HN 0.269 nan 8.270 nan 0.000 0.432 368 P HA 0.049 nan 4.420 nan 0.000 0.281 368 P C -0.493 176.858 177.300 0.086 0.000 1.249 368 P CA -0.530 62.611 63.100 0.068 0.000 0.810 368 P CB 1.260 33.016 31.700 0.093 0.000 1.008 369 S N 0.913 116.669 115.700 0.094 0.000 2.617 369 S HA 0.299 4.768 4.470 -0.001 0.000 0.255 369 S C 1.585 176.273 174.600 0.146 0.000 1.318 369 S CA 0.092 58.362 58.200 0.118 0.000 0.978 369 S CB -0.254 63.009 63.200 0.106 0.000 0.961 369 S HN 0.545 nan 8.310 nan 0.000 0.582 370 A N 1.153 124.076 122.820 0.171 0.000 1.873 370 A HA -0.029 4.290 4.320 -0.001 0.000 0.215 370 A C 2.547 180.189 177.584 0.097 0.000 1.186 370 A CA 1.956 54.076 52.037 0.138 0.000 0.616 370 A CB -1.729 17.337 19.000 0.109 0.000 0.823 370 A HN 1.285 nan 8.150 nan 0.000 0.442 371 S N -0.376 115.379 115.700 0.091 0.000 2.368 371 S HA -0.189 4.280 4.470 -0.001 0.000 0.225 371 S C 2.031 176.675 174.600 0.073 0.000 1.030 371 S CA 2.287 60.526 58.200 0.063 0.000 0.999 371 S CB -1.165 62.074 63.200 0.065 0.000 0.844 371 S HN 0.817 nan 8.310 nan 0.000 0.459 372 T N -0.345 114.268 114.554 0.099 0.000 3.067 372 T HA 0.263 4.612 4.350 -0.001 0.000 0.257 372 T C 1.783 176.589 174.700 0.176 0.000 1.105 372 T CA 0.342 62.511 62.100 0.115 0.000 1.104 372 T CB -0.490 68.438 68.868 0.100 0.000 0.925 372 T HN 0.381 nan 8.240 nan 0.000 0.498 373 L N 0.297 121.645 121.223 0.207 0.000 2.046 373 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 373 L C 2.467 179.565 176.870 0.381 0.000 1.077 373 L CA 0.757 55.804 54.840 0.345 0.000 0.747 373 L CB -0.512 41.761 42.059 0.358 0.000 0.896 373 L HN 0.269 nan 8.230 nan 0.000 0.432 374 L N 0.134 121.436 121.223 0.131 0.000 2.123 374 L HA -0.315 4.024 4.340 -0.001 0.000 0.217 374 L C 1.926 178.856 176.870 0.101 0.000 1.081 374 L CA 1.782 56.582 54.840 -0.066 0.000 0.772 374 L CB -1.425 40.575 42.059 -0.099 0.000 0.890 374 L HN 0.421 nan 8.230 nan 0.000 0.437 375 N N -1.650 117.153 118.700 0.173 0.000 2.383 375 N HA -0.068 4.671 4.740 -0.001 0.000 0.192 375 N C 0.688 176.326 175.510 0.213 0.000 1.141 375 N CA 0.086 53.229 53.050 0.155 0.000 0.851 375 N CB -0.255 38.288 38.487 0.095 0.000 0.976 375 N HN 0.427 nan 8.380 nan 0.000 0.465 376 H N 0.702 119.946 119.070 0.290 0.000 2.871 376 H HA 0.068 4.623 4.556 -0.002 0.000 0.355 376 H C 0.718 176.117 175.328 0.119 0.000 1.092 376 H CA 0.690 56.896 56.048 0.263 0.000 1.420 376 H CB 1.072 31.079 29.762 0.408 0.000 1.400 376 H HN -0.030 nan 8.280 nan 0.000 0.604 377 S N 4.085 119.650 115.700 -0.223 0.000 2.507 377 S HA -0.145 4.324 4.470 -0.001 0.000 0.235 377 S C 1.638 176.142 174.600 -0.160 0.000 0.988 377 S CA 0.427 58.411 58.200 -0.360 0.000 0.944 377 S CB -0.258 62.327 63.200 -1.026 0.000 0.762 377 S HN 0.626 nan 8.310 nan 0.000 0.526 378 F N 1.565 121.574 119.950 0.098 0.000 2.234 378 F HA 0.068 4.595 4.527 -0.001 0.000 0.299 378 F C 1.098 176.624 175.800 -0.456 0.000 1.087 378 F CA 0.788 58.662 58.000 -0.210 0.000 1.340 378 F CB -0.418 38.262 39.000 -0.534 0.000 1.031 378 F HN 0.182 nan 8.300 nan 0.000 0.500 379 F N 0.241 120.018 119.950 -0.288 0.000 2.773 379 F HA 0.139 4.665 4.527 -0.001 0.000 0.304 379 F C 1.994 177.608 175.800 -0.310 0.000 1.129 379 F CA 0.083 57.824 58.000 -0.432 0.000 1.378 379 F CB -0.418 38.419 39.000 -0.271 0.000 1.095 379 F HN -0.150 nan 8.300 nan 0.000 0.565 380 K N 0.762 121.095 120.400 -0.111 0.000 2.155 380 K HA -0.179 4.140 4.320 -0.001 0.000 0.203 380 K C 2.107 178.634 176.600 -0.121 0.000 1.052 380 K CA 1.213 57.448 56.287 -0.087 0.000 0.948 380 K CB -0.103 32.357 32.500 -0.067 0.000 0.728 380 K HN 0.438 nan 8.250 nan 0.000 0.448 381 Q N 0.466 120.154 119.800 -0.188 0.000 2.439 381 Q HA -0.068 4.271 4.340 -0.001 0.000 0.211 381 Q C 0.218 176.073 176.000 -0.242 0.000 0.978 381 Q CA 0.690 56.377 55.803 -0.194 0.000 0.897 381 Q CB -0.322 28.280 28.738 -0.226 0.000 0.956 381 Q HN 0.240 nan 8.270 nan 0.000 0.483 382 I N 2.047 122.435 120.570 -0.304 0.000 2.436 382 I HA 0.013 4.182 4.170 -0.001 0.000 0.289 382 I C 0.628 176.662 176.117 -0.139 0.000 1.083 382 I CA 0.050 61.141 61.300 -0.348 0.000 1.372 382 I CB 0.931 38.655 38.000 -0.460 0.000 1.408 382 I HN 0.172 nan 8.210 nan 0.000 0.516 383 K N 5.284 125.658 120.400 -0.044 0.000 2.324 383 K HA 0.291 4.610 4.320 -0.001 0.000 0.222 383 K C 0.629 177.258 176.600 0.049 0.000 1.107 383 K CA -0.293 55.995 56.287 0.003 0.000 0.873 383 K CB 0.131 32.634 32.500 0.005 0.000 1.270 383 K HN 0.396 nan 8.250 nan 0.000 0.456 384 R N 2.089 122.653 120.500 0.105 0.000 2.738 384 R HA 0.130 4.469 4.340 -0.001 0.000 0.275 384 R C 0.112 176.501 176.300 0.149 0.000 1.121 384 R CA -0.214 55.939 56.100 0.088 0.000 1.207 384 R CB 0.224 30.552 30.300 0.047 0.000 1.141 384 R HN 0.259 nan 8.270 nan 0.000 0.571 385 R N -0.100 120.432 120.500 0.053 0.000 2.457 385 R HA 0.418 4.757 4.340 -0.001 0.000 0.284 385 R C -0.577 175.643 176.300 -0.134 0.000 1.024 385 R CA -0.562 55.564 56.100 0.044 0.000 1.025 385 R CB 0.863 31.156 30.300 -0.012 0.000 1.063 385 R HN 0.576 nan 8.270 nan 0.000 0.493 386 A N 1.844 124.538 122.820 -0.209 0.000 2.618 386 A HA 0.148 4.467 4.320 -0.001 0.000 0.293 386 A C 0.907 178.315 177.584 -0.293 0.000 1.413 386 A CA 0.698 52.416 52.037 -0.531 0.000 1.074 386 A CB -0.602 18.200 19.000 -0.330 0.000 1.087 386 A HN 0.965 nan 8.150 nan 0.000 0.553 387 S N 1.129 116.666 115.700 -0.272 0.000 2.026 387 S HA -0.052 4.417 4.470 -0.001 0.000 0.121 387 S C 0.682 175.209 174.600 -0.122 0.000 0.593 387 S CA 0.613 58.725 58.200 -0.147 0.000 1.663 387 S CB -0.813 62.326 63.200 -0.102 0.000 0.929 387 S HN 0.633 nan 8.310 nan 0.000 0.407 388 E N 0.325 120.434 120.200 -0.151 0.000 2.562 388 E HA 0.561 4.910 4.350 -0.001 0.000 0.214 388 E C 1.058 177.582 176.600 -0.126 0.000 0.979 388 E CA 0.568 56.907 56.400 -0.103 0.000 1.002 388 E CB 1.265 30.925 29.700 -0.066 0.000 1.048 388 E HN 0.447 nan 8.360 nan 0.000 0.488 389 A N 0.228 122.907 122.820 -0.236 0.000 2.010 389 A HA 0.211 4.530 4.320 -0.001 0.000 0.193 389 A C 1.604 179.004 177.584 -0.307 0.000 1.659 389 A CA -0.314 51.576 52.037 -0.245 0.000 1.175 389 A CB -0.053 18.811 19.000 -0.227 0.000 1.301 389 A HN 0.136 nan 8.150 nan 0.000 0.448 390 L N 0.453 121.395 121.223 -0.468 0.000 2.056 390 L HA -0.036 4.303 4.340 -0.001 0.000 0.207 390 L C -0.906 175.811 176.870 -0.256 0.000 1.078 390 L CA 1.720 56.322 54.840 -0.397 0.000 0.749 390 L CB -0.899 40.885 42.059 -0.459 0.000 0.901 390 L HN 0.192 nan 8.230 nan 0.000 0.433 391 P HA -0.206 nan 4.420 nan 0.000 0.216 391 P C 1.261 178.562 177.300 0.000 0.000 1.150 391 P CA 1.380 64.468 63.100 -0.019 0.000 0.837 391 P CB 0.082 31.821 31.700 0.065 0.000 0.786 392 E N -0.780 119.399 120.200 -0.035 0.000 2.106 392 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 392 E C 1.866 178.461 176.600 -0.009 0.000 0.984 392 E CA 0.698 57.091 56.400 -0.012 0.000 0.806 392 E CB -0.432 29.254 29.700 -0.024 0.000 0.750 392 E HN 0.178 nan 8.360 nan 0.000 0.458 393 L N 0.208 121.399 121.223 -0.054 0.000 2.179 393 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 393 L C 1.269 178.117 176.870 -0.037 0.000 1.096 393 L CA 0.400 55.213 54.840 -0.046 0.000 0.779 393 L CB 0.041 42.056 42.059 -0.073 0.000 0.922 393 L HN 0.137 nan 8.230 nan 0.000 0.443 394 L N -0.062 121.126 121.223 -0.059 0.000 2.955 394 L HA 0.092 4.431 4.340 -0.001 0.000 0.238 394 L C 1.834 178.827 176.870 0.205 0.000 1.359 394 L CA -0.110 54.768 54.840 0.064 0.000 1.214 394 L CB -0.417 41.551 42.059 -0.151 0.000 1.600 394 L HN 0.155 nan 8.230 nan 0.000 0.442 395 R N 1.603 122.209 120.500 0.176 0.000 2.097 395 R HA -0.147 4.192 4.340 -0.001 0.000 0.236 395 R C -0.314 176.042 176.300 0.094 0.000 1.135 395 R CA 1.959 58.131 56.100 0.120 0.000 0.934 395 R CB -0.881 29.475 30.300 0.094 0.000 0.846 395 R HN 0.307 nan 8.270 nan 0.000 0.431 396 P HA -0.061 nan 4.420 nan 0.000 0.219 396 P C -0.267 176.933 177.300 -0.167 0.000 1.146 396 P CA 0.831 63.890 63.100 -0.068 0.000 0.808 396 P CB 0.117 31.743 31.700 -0.123 0.000 0.779 397 V N 1.321 121.163 119.914 -0.121 0.000 2.408 397 V HA 0.167 4.286 4.120 -0.001 0.000 0.267 397 V C 0.727 176.882 176.094 0.102 0.000 1.047 397 V CA -0.199 62.074 62.300 -0.046 0.000 0.937 397 V CB 0.324 32.211 31.823 0.107 0.000 0.999 397 V HN 0.160 nan 8.190 nan 0.000 0.472 398 T N 4.987 119.541 114.554 0.000 0.000 2.795 398 T HA 0.627 4.976 4.350 -0.001 0.000 0.282 398 T C -2.262 172.346 174.700 -0.154 0.000 0.980 398 T CA -1.955 60.120 62.100 -0.042 0.000 1.012 398 T CB 1.942 70.776 68.868 -0.058 0.000 0.936 398 T HN 0.454 nan 8.240 nan 0.000 0.457 399 P HA 0.377 nan 4.420 nan 0.000 0.277 399 P C -0.393 176.757 177.300 -0.251 0.000 1.276 399 P CA -0.953 61.878 63.100 -0.449 0.000 0.788 399 P CB 0.663 31.884 31.700 -0.798 0.000 1.114 400 I N 0.224 120.671 120.570 -0.205 0.000 2.353 400 I HA 0.216 4.385 4.170 -0.001 0.000 0.293 400 I C 0.912 176.749 176.117 -0.466 0.000 0.992 400 I CA -0.070 61.049 61.300 -0.303 0.000 1.268 400 I CB 1.471 39.295 38.000 -0.293 0.000 1.387 400 I HN 0.461 nan 8.210 nan 0.000 0.478 401 T N 2.643 116.900 114.554 -0.495 0.000 3.114 401 T HA 0.128 4.477 4.350 -0.001 0.000 0.240 401 T C 0.914 175.238 174.700 -0.626 0.000 0.983 401 T CA -0.108 61.727 62.100 -0.442 0.000 1.151 401 T CB -0.316 68.440 68.868 -0.187 0.000 0.974 401 T HN 0.508 nan 8.240 nan 0.000 0.442 402 N N 1.310 119.731 118.700 -0.466 0.000 2.406 402 N HA 0.158 4.897 4.740 -0.001 0.000 0.269 402 N C -0.706 174.511 175.510 -0.488 0.000 1.210 402 N CA -0.283 52.563 53.050 -0.341 0.000 0.966 402 N CB -0.119 38.250 38.487 -0.196 0.000 1.293 402 N HN 0.344 nan 8.380 nan 0.000 0.491 403 F N 0.919 120.681 119.950 -0.314 0.000 2.797 403 F HA 0.143 4.669 4.527 -0.002 0.000 0.302 403 F C 0.936 176.576 175.800 -0.266 0.000 1.130 403 F CA 0.007 57.708 58.000 -0.498 0.000 1.387 403 F CB 0.315 38.519 39.000 -1.327 0.000 1.107 403 F HN 0.310 nan 8.300 nan 0.000 0.577 404 E N 0.576 120.781 120.200 0.008 0.000 2.354 404 E HA 0.375 4.724 4.350 -0.001 0.000 0.260 404 E C 0.638 177.240 176.600 0.003 0.000 1.405 404 E CA -0.212 56.221 56.400 0.055 0.000 1.728 404 E CB -0.005 29.743 29.700 0.079 0.000 1.471 404 E HN 0.277 nan 8.360 nan 0.000 0.441 405 G N -1.118 107.667 108.800 -0.023 0.000 2.695 405 G HA2 0.261 4.220 3.960 -0.001 0.000 0.290 405 G HA3 0.261 4.220 3.960 -0.001 0.000 0.290 405 G C 0.417 175.295 174.900 -0.037 0.000 1.410 405 G CA -0.771 44.307 45.100 -0.038 0.000 0.844 405 G HN 0.102 nan 8.290 nan 0.000 0.478 406 S N -0.574 115.103 115.700 -0.037 0.000 2.481 406 S HA -0.142 4.327 4.470 -0.001 0.000 0.231 406 S C 1.865 176.432 174.600 -0.056 0.000 0.996 406 S CA 1.108 59.286 58.200 -0.036 0.000 0.942 406 S CB -0.054 63.128 63.200 -0.030 0.000 0.768 406 S HN 0.666 nan 8.310 nan 0.000 0.520 407 Q N 1.947 121.702 119.800 -0.075 0.000 2.368 407 Q HA -0.146 4.193 4.340 -0.001 0.000 0.210 407 Q C 1.692 177.629 176.000 -0.106 0.000 0.982 407 Q CA 1.500 57.243 55.803 -0.100 0.000 0.884 407 Q CB -0.239 28.428 28.738 -0.119 0.000 0.933 407 Q HN 0.748 nan 8.270 nan 0.000 0.460 408 S N -0.637 115.011 115.700 -0.086 0.000 2.528 408 S HA -0.002 4.467 4.470 -0.001 0.000 0.219 408 S C 1.168 175.729 174.600 -0.065 0.000 0.985 408 S CA 0.006 58.158 58.200 -0.080 0.000 0.914 408 S CB 0.279 63.446 63.200 -0.055 0.000 0.776 408 S HN 0.400 nan 8.310 nan 0.000 0.526 409 Q N 0.965 120.734 119.800 -0.052 0.000 2.198 409 Q HA 0.319 4.658 4.340 -0.001 0.000 0.209 409 Q C -1.031 174.947 176.000 -0.036 0.000 0.848 409 Q CA -0.165 55.618 55.803 -0.033 0.000 0.974 409 Q CB -0.102 28.626 28.738 -0.017 0.000 1.115 409 Q HN 0.404 nan 8.270 nan 0.000 0.494 410 D N 1.653 122.010 120.400 -0.072 0.000 2.345 410 D HA 0.023 4.662 4.640 -0.001 0.000 0.247 410 D C 1.242 177.477 176.300 -0.109 0.000 1.108 410 D CA -0.103 53.826 54.000 -0.118 0.000 0.894 410 D CB 0.928 41.620 40.800 -0.179 0.000 1.203 410 D HN 0.249 nan 8.370 nan 0.000 0.430 411 H N -0.199 118.861 119.070 -0.018 0.000 2.489 411 H HA -0.070 4.485 4.556 -0.001 0.000 0.295 411 H C 1.284 176.606 175.328 -0.009 0.000 1.082 411 H CA 1.547 57.589 56.048 -0.011 0.000 1.295 411 H CB -0.166 29.594 29.762 -0.003 0.000 1.380 411 H HN 0.121 nan 8.280 nan 0.000 0.548 412 S N -0.269 115.334 115.700 -0.161 0.000 2.423 412 S HA 0.179 4.648 4.470 -0.001 0.000 0.231 412 S C 1.320 175.913 174.600 -0.012 0.000 1.014 412 S CA 0.745 58.924 58.200 -0.035 0.000 0.965 412 S CB -0.749 62.359 63.200 -0.152 0.000 0.785 412 S HN 1.124 nan 8.310 nan 0.000 0.495 413 G N 1.221 109.982 108.800 -0.066 0.000 2.725 413 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.220 413 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.220 413 G C 0.371 175.166 174.900 -0.175 0.000 1.357 413 G CA -0.179 44.846 45.100 -0.125 0.000 0.866 413 G HN 0.665 nan 8.290 nan 0.000 0.548 414 I N -3.054 117.320 120.570 -0.327 0.000 4.139 414 I HA 0.510 4.679 4.170 -0.001 0.000 0.335 414 I C 0.267 176.279 176.117 -0.176 0.000 1.327 414 I CA -0.372 60.762 61.300 -0.277 0.000 1.112 414 I CB 0.097 37.934 38.000 -0.271 0.000 1.058 414 I HN 0.147 nan 8.210 nan 0.000 0.396 415 F N 2.467 122.468 119.950 0.085 0.000 2.377 415 F HA 0.676 5.202 4.527 -0.002 0.000 0.328 415 F C 1.570 177.409 175.800 0.066 0.000 1.094 415 F CA -0.771 57.281 58.000 0.086 0.000 1.093 415 F CB 0.708 39.776 39.000 0.114 0.000 1.214 415 F HN 0.157 nan 8.300 nan 0.000 0.518 416 G N 1.126 110.088 108.800 0.271 0.000 2.162 416 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 416 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 416 G C 0.002 174.932 174.900 0.049 0.000 0.976 416 G CA -0.213 44.980 45.100 0.155 0.000 0.655 416 G HN 0.575 nan 8.290 nan 0.000 0.533 417 L N -0.262 120.979 121.223 0.031 0.000 2.483 417 L HA 0.459 4.798 4.340 -0.001 0.000 0.276 417 L C 1.148 177.977 176.870 -0.069 0.000 1.213 417 L CA -0.132 54.691 54.840 -0.028 0.000 0.843 417 L CB 0.621 42.650 42.059 -0.050 0.000 1.107 417 L HN 0.019 nan 8.230 nan 0.000 0.487 429 W N 1.365 122.530 121.300 -0.225 0.000 2.034 429 W HA 0.453 5.112 4.660 -0.002 0.000 0.357 429 W C 0.826 177.016 176.519 -0.548 0.000 1.326 429 W CA -0.257 56.812 57.345 -0.461 0.000 1.318 429 W CB 0.501 29.489 29.460 -0.787 0.000 1.193 429 W HN -0.081 nan 8.180 nan 0.000 0.620 430 E N 1.320 121.301 120.200 -0.365 0.000 2.331 430 E HA 0.289 4.638 4.350 -0.001 0.000 0.243 430 E C -1.212 175.247 176.600 -0.236 0.000 0.925 430 E CA -0.351 55.913 56.400 -0.227 0.000 0.760 430 E CB 0.369 30.022 29.700 -0.079 0.000 1.254 430 E HN 0.209 nan 8.360 nan 0.000 0.419 431 F N 0.000 120.006 119.950 0.094 0.000 2.286 431 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 431 F CA 0.000 58.033 58.000 0.055 0.000 1.383 431 F CB 0.000 39.030 39.000 0.050 0.000 1.145 431 F HN 0.000 nan 8.300 nan 0.000 0.574