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 2e9v_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRAVDCPEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.563 177.584 -0.035 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 3 V N 3.109 123.004 119.914 -0.032 0.000 3.029 3 V HA 0.410 4.318 4.120 -0.355 0.000 0.253 3 V C -2.370 173.710 176.094 -0.022 0.000 0.859 3 V CA -0.726 61.549 62.300 -0.042 0.000 0.970 3 V CB 1.173 32.972 31.823 -0.039 0.000 1.003 3 V HN 0.868 nan 8.190 nan 0.000 0.507 4 P HA 0.807 nan 4.420 nan 0.000 0.296 4 P C -0.622 176.807 177.300 0.216 0.000 1.301 4 P CA -0.395 62.740 63.100 0.058 0.000 0.862 4 P CB 2.682 34.413 31.700 0.053 0.000 1.046 5 F N -0.238 119.656 119.950 -0.093 0.000 1.967 5 F HA -0.082 4.232 4.527 -0.354 0.000 0.464 5 F C -0.424 175.276 175.800 -0.167 0.000 0.893 5 F CA 0.277 58.208 58.000 -0.114 0.000 0.711 5 F CB -0.493 38.446 39.000 -0.101 0.000 1.322 5 F HN 0.239 nan 8.300 nan 0.000 0.452 6 V N 0.198 120.087 119.914 -0.043 0.000 2.444 6 V HA 0.812 4.719 4.120 -0.355 0.000 0.294 6 V C 0.024 175.974 176.094 -0.240 0.000 1.022 6 V CA 0.736 62.900 62.300 -0.227 0.000 0.850 6 V CB 1.668 33.361 31.823 -0.216 0.000 0.992 6 V HN 0.465 nan 8.190 nan 0.000 0.426 7 E N 2.570 122.531 120.200 -0.397 0.000 3.718 7 E HA -0.073 4.065 4.350 -0.355 0.000 0.310 7 E C -1.053 175.439 176.600 -0.179 0.000 0.569 7 E CA -0.007 56.265 56.400 -0.213 0.000 1.422 7 E CB -0.447 29.221 29.700 -0.053 0.000 2.617 7 E HN 0.816 nan 8.360 nan 0.000 0.387 8 D N 0.544 120.713 120.400 -0.384 0.000 2.460 8 D HA 0.253 4.681 4.640 -0.355 0.000 0.232 8 D C -1.112 175.023 176.300 -0.275 0.000 1.079 8 D CA -0.131 53.762 54.000 -0.178 0.000 0.864 8 D CB 0.091 40.787 40.800 -0.174 0.000 1.048 8 D HN 0.061 nan 8.370 nan 0.000 0.523 9 W N 1.986 123.274 121.300 -0.021 0.000 2.417 9 W HA 0.326 4.776 4.660 -0.350 0.000 0.317 9 W C 0.228 176.738 176.519 -0.015 0.000 1.121 9 W CA -0.777 56.574 57.345 0.010 0.000 1.208 9 W CB 0.852 30.393 29.460 0.135 0.000 1.253 9 W HN 0.112 nan 8.180 nan 0.000 0.533 10 D N 2.490 122.985 120.400 0.158 0.000 2.232 10 D HA 0.209 4.636 4.640 -0.355 0.000 0.242 10 D C -0.526 175.832 176.300 0.096 0.000 1.093 10 D CA -0.608 53.438 54.000 0.078 0.000 0.845 10 D CB 1.617 42.422 40.800 0.009 0.000 1.124 10 D HN -0.015 nan 8.370 nan 0.000 0.467 11 L N 3.402 124.667 121.223 0.069 0.000 2.433 11 L HA 0.021 4.148 4.340 -0.355 0.000 0.284 11 L C 1.430 178.314 176.870 0.023 0.000 1.120 11 L CA 0.172 55.040 54.840 0.047 0.000 0.879 11 L CB 0.432 42.517 42.059 0.042 0.000 1.232 11 L HN 0.276 nan 8.230 nan 0.000 0.454 12 V N 2.564 122.486 119.914 0.013 0.000 2.488 12 V HA -0.057 3.850 4.120 -0.355 0.000 0.246 12 V C 0.742 176.834 176.094 -0.004 0.000 1.046 12 V CA 1.180 63.479 62.300 -0.002 0.000 1.053 12 V CB -0.757 31.056 31.823 -0.016 0.000 0.679 12 V HN 0.977 nan 8.190 nan 0.000 0.458 13 Q N -2.265 117.531 119.800 -0.006 0.000 2.721 13 Q HA 0.306 4.433 4.340 -0.355 0.000 0.282 13 Q C -0.719 175.281 176.000 -0.000 0.000 0.932 13 Q CA -0.518 55.285 55.803 -0.001 0.000 0.816 13 Q CB 1.357 30.099 28.738 0.007 0.000 1.506 13 Q HN 0.014 nan 8.270 nan 0.000 0.399 14 T N 0.446 115.000 114.554 0.000 0.000 2.899 14 T HA 0.473 4.611 4.350 -0.355 0.000 0.295 14 T C 0.266 174.975 174.700 0.014 0.000 1.033 14 T CA -0.164 61.934 62.100 -0.004 0.000 1.084 14 T CB 0.288 69.148 68.868 -0.014 0.000 0.979 14 T HN 0.557 nan 8.240 nan 0.000 0.532 15 L N 2.406 123.638 121.223 0.015 0.000 2.758 15 L HA 0.495 4.623 4.340 -0.355 0.000 0.234 15 L C 1.119 178.001 176.870 0.021 0.000 1.049 15 L CA -0.186 54.677 54.840 0.040 0.000 0.908 15 L CB 0.692 42.794 42.059 0.072 0.000 1.362 15 L HN 0.773 nan 8.230 nan 0.000 0.499 16 G N 1.405 110.206 108.800 0.001 0.000 1.985 16 G HA2 0.324 4.072 3.960 -0.355 0.000 0.303 16 G HA3 0.324 4.072 3.960 -0.355 0.000 0.303 16 G C -1.307 173.569 174.900 -0.040 0.000 1.730 16 G CA -0.504 44.590 45.100 -0.010 0.000 1.057 16 G HN 0.079 nan 8.290 nan 0.000 0.515 17 E N 1.519 121.674 120.200 -0.074 0.000 2.214 17 E HA 0.843 4.980 4.350 -0.355 0.000 0.274 17 E C 0.426 176.944 176.600 -0.137 0.000 0.977 17 E CA -0.872 55.433 56.400 -0.158 0.000 0.827 17 E CB 2.685 32.295 29.700 -0.149 0.000 1.130 17 E HN 0.606 nan 8.360 nan 0.000 0.394 18 G N 0.481 109.123 108.800 -0.264 0.000 2.976 18 G HA2 0.517 4.264 3.960 -0.355 0.000 0.276 18 G HA3 0.517 4.264 3.960 -0.355 0.000 0.276 18 G C -1.284 173.540 174.900 -0.127 0.000 1.207 18 G CA -0.604 44.453 45.100 -0.071 0.000 0.803 18 G HN 0.608 nan 8.290 nan 0.000 0.572 19 A N -0.176 122.713 122.820 0.114 0.000 3.015 19 A HA 0.631 4.738 4.320 -0.355 0.000 0.293 19 A C -0.189 177.553 177.584 0.263 0.000 1.572 19 A CA 0.141 52.239 52.037 0.102 0.000 1.274 19 A CB -1.261 17.793 19.000 0.090 0.000 1.156 19 A HN 1.693 nan 8.150 nan 0.000 0.562 20 Y N -2.532 117.742 120.300 -0.044 0.000 3.181 20 Y HA 0.359 4.699 4.550 -0.350 0.000 0.353 20 Y C 0.466 176.327 175.900 -0.065 0.000 0.944 20 Y CA -0.286 57.783 58.100 -0.051 0.000 0.979 20 Y CB -0.722 37.709 38.460 -0.048 0.000 1.359 20 Y HN 1.335 nan 8.280 nan 0.000 0.496 21 G N 1.283 109.757 108.800 -0.543 0.000 1.781 21 G HA2 0.310 4.057 3.960 -0.355 0.000 0.082 21 G HA3 0.310 4.057 3.960 -0.355 0.000 0.082 21 G C -0.521 174.048 174.900 -0.552 0.000 0.919 21 G CA 0.643 45.479 45.100 -0.440 0.000 1.202 21 G HN 1.004 nan 8.290 nan 0.000 0.393 22 E N -2.379 117.497 120.200 -0.541 0.000 2.230 22 E HA 0.455 4.592 4.350 -0.355 0.000 0.261 22 E C -1.947 174.548 176.600 -0.174 0.000 1.392 22 E CA -0.808 55.374 56.400 -0.363 0.000 0.914 22 E CB 0.899 30.465 29.700 -0.222 0.000 1.495 22 E HN 1.100 nan 8.360 nan 0.000 0.426 23 V N 0.969 120.832 119.914 -0.085 0.000 2.588 23 V HA 0.456 4.364 4.120 -0.355 0.000 0.304 23 V C -0.856 175.222 176.094 -0.026 0.000 1.042 23 V CA -0.773 61.511 62.300 -0.026 0.000 0.877 23 V CB 1.569 33.413 31.823 0.035 0.000 0.996 23 V HN 0.473 nan 8.190 nan 0.000 0.425 24 Q N 3.047 122.826 119.800 -0.037 0.000 2.340 24 Q HA 0.498 4.625 4.340 -0.355 0.000 0.268 24 Q C -0.914 175.061 176.000 -0.042 0.000 1.031 24 Q CA -0.965 54.820 55.803 -0.031 0.000 0.804 24 Q CB 2.907 31.626 28.738 -0.030 0.000 1.286 24 Q HN 0.676 nan 8.270 nan 0.000 0.448 25 L N 2.130 123.326 121.223 -0.044 0.000 2.410 25 L HA 0.483 4.610 4.340 -0.355 0.000 0.273 25 L C -0.943 175.870 176.870 -0.094 0.000 1.152 25 L CA 0.300 55.056 54.840 -0.140 0.000 0.855 25 L CB 0.375 42.315 42.059 -0.197 0.000 1.129 25 L HN 0.675 nan 8.230 nan 0.000 0.463 26 A N 5.111 127.888 122.820 -0.072 0.000 2.386 26 A HA 0.797 4.904 4.320 -0.355 0.000 0.311 26 A C -1.320 176.443 177.584 0.300 0.000 1.068 26 A CA -0.589 51.520 52.037 0.119 0.000 0.743 26 A CB 1.674 20.762 19.000 0.146 0.000 1.258 26 A HN 0.547 nan 8.150 nan 0.000 0.429 27 V N 2.111 122.197 119.914 0.286 0.000 2.540 27 V HA 0.293 4.200 4.120 -0.355 0.000 0.302 27 V C 0.183 176.257 176.094 -0.033 0.000 1.035 27 V CA -0.855 61.549 62.300 0.172 0.000 0.873 27 V CB 1.692 33.524 31.823 0.016 0.000 0.992 27 V HN 0.997 nan 8.190 nan 0.000 0.428 28 N N 2.925 121.333 118.700 -0.487 0.000 2.468 28 N HA 0.043 4.571 4.740 -0.355 0.000 0.265 28 N C 1.270 176.481 175.510 -0.499 0.000 1.199 28 N CA -0.218 52.246 53.050 -0.976 0.000 0.928 28 N CB 0.515 38.247 38.487 -1.259 0.000 1.059 28 N HN 0.570 nan 8.380 nan 0.000 0.467 29 R N 2.992 123.221 120.500 -0.452 0.000 2.397 29 R HA -0.075 4.052 4.340 -0.355 0.000 0.213 29 R C -0.072 175.994 176.300 -0.389 0.000 1.102 29 R CA 0.946 56.833 56.100 -0.354 0.000 1.040 29 R CB -0.253 29.836 30.300 -0.351 0.000 0.844 29 R HN 0.565 nan 8.270 nan 0.000 0.478 30 V N -2.909 116.784 119.914 -0.369 0.000 4.763 30 V HA -0.066 3.841 4.120 -0.355 0.000 0.146 30 V C 1.723 177.721 176.094 -0.160 0.000 1.198 30 V CA 0.591 62.741 62.300 -0.250 0.000 1.220 30 V CB -0.152 31.555 31.823 -0.194 0.000 1.571 30 V HN 0.085 nan 8.190 nan 0.000 0.595 31 T N 0.375 114.821 114.554 -0.181 0.000 2.792 31 T HA -0.251 3.886 4.350 -0.355 0.000 0.268 31 T C 0.933 175.556 174.700 -0.128 0.000 1.059 31 T CA 1.944 63.962 62.100 -0.138 0.000 1.136 31 T CB -0.313 68.449 68.868 -0.176 0.000 0.846 31 T HN 0.663 nan 8.240 nan 0.000 0.489 32 E N -0.566 119.523 120.200 -0.184 0.000 3.763 32 E HA -0.150 3.987 4.350 -0.355 0.000 0.319 32 E C -0.130 176.421 176.600 -0.082 0.000 0.804 32 E CA 0.319 56.643 56.400 -0.126 0.000 1.196 32 E CB -1.452 28.208 29.700 -0.067 0.000 1.607 32 E HN 0.667 nan 8.360 nan 0.000 0.431 33 E N 0.141 120.268 120.200 -0.123 0.000 2.415 33 E HA 0.291 4.429 4.350 -0.355 0.000 0.262 33 E C -0.073 176.655 176.600 0.213 0.000 1.038 33 E CA 0.634 57.052 56.400 0.030 0.000 0.921 33 E CB 0.675 30.407 29.700 0.054 0.000 0.950 33 E HN 0.291 nan 8.360 nan 0.000 0.438 34 A N 2.218 125.204 122.820 0.277 0.000 2.355 34 A HA 0.658 4.766 4.320 -0.355 0.000 0.317 34 A C -0.767 176.957 177.584 0.234 0.000 1.094 34 A CA -0.610 51.573 52.037 0.244 0.000 0.764 34 A CB 1.071 20.100 19.000 0.048 0.000 1.230 34 A HN 0.416 nan 8.150 nan 0.000 0.448 35 V N -1.779 118.195 119.914 0.099 0.000 3.206 35 V HA 0.961 4.868 4.120 -0.355 0.000 0.305 35 V C -0.212 175.869 176.094 -0.021 0.000 1.257 35 V CA -0.497 61.829 62.300 0.043 0.000 1.057 35 V CB 1.273 32.988 31.823 -0.181 0.000 1.075 35 V HN 1.974 nan 8.190 nan 0.000 0.443 36 A N 1.214 124.078 122.820 0.074 0.000 2.292 36 A HA 0.870 4.977 4.320 -0.355 0.000 0.319 36 A C -0.599 176.921 177.584 -0.106 0.000 1.206 36 A CA -0.635 51.426 52.037 0.041 0.000 0.835 36 A CB 1.283 20.378 19.000 0.158 0.000 1.164 36 A HN 1.584 nan 8.150 nan 0.000 0.505 37 V N 3.234 123.044 119.914 -0.174 0.000 2.407 37 V HA 0.316 4.223 4.120 -0.355 0.000 0.291 37 V C 0.117 176.117 176.094 -0.157 0.000 1.018 37 V CA -0.723 61.387 62.300 -0.317 0.000 0.842 37 V CB 1.435 32.974 31.823 -0.474 0.000 0.996 37 V HN 0.923 nan 8.190 nan 0.000 0.426 38 K N 5.842 126.178 120.400 -0.107 0.000 2.284 38 K HA 0.399 4.506 4.320 -0.355 0.000 0.287 38 K C -0.622 175.915 176.600 -0.104 0.000 1.081 38 K CA -0.557 55.710 56.287 -0.033 0.000 0.910 38 K CB 0.497 33.038 32.500 0.069 0.000 1.088 38 K HN 0.495 nan 8.250 nan 0.000 0.478 39 I N 5.097 125.573 120.570 -0.158 0.000 2.342 39 I HA 0.242 4.199 4.170 -0.355 0.000 0.291 39 I C -0.151 175.828 176.117 -0.229 0.000 1.010 39 I CA -0.621 60.504 61.300 -0.291 0.000 1.308 39 I CB 0.890 38.734 38.000 -0.259 0.000 1.400 39 I HN 0.386 nan 8.210 nan 0.000 0.488 40 V N 6.457 126.222 119.914 -0.248 0.000 2.697 40 V HA 0.303 4.210 4.120 -0.355 0.000 0.300 40 V C -1.032 174.985 176.094 -0.128 0.000 1.115 40 V CA -0.592 61.635 62.300 -0.120 0.000 0.912 40 V CB 2.013 33.840 31.823 0.008 0.000 1.024 40 V HN 0.822 nan 8.190 nan 0.000 0.431 41 D N 6.886 127.229 120.400 -0.095 0.000 2.316 41 D HA 0.258 4.685 4.640 -0.355 0.000 0.245 41 D C 0.861 177.143 176.300 -0.030 0.000 1.171 41 D CA -0.431 53.529 54.000 -0.066 0.000 0.856 41 D CB 1.516 42.283 40.800 -0.056 0.000 1.090 41 D HN 0.683 nan 8.370 nan 0.000 0.476 42 M N 3.865 123.453 119.600 -0.020 0.000 2.804 42 M HA -0.070 4.197 4.480 -0.355 0.000 0.208 42 M C 0.591 176.889 176.300 -0.002 0.000 1.109 42 M CA 0.191 55.487 55.300 -0.007 0.000 1.029 42 M CB -0.786 31.815 32.600 0.001 0.000 1.806 42 M HN 0.205 nan 8.290 nan 0.000 0.491 43 K N 1.343 121.740 120.400 -0.005 0.000 2.579 43 K HA -0.010 4.097 4.320 -0.355 0.000 0.277 43 K C 0.150 176.750 176.600 0.000 0.000 0.985 43 K CA 0.188 56.474 56.287 -0.002 0.000 1.088 43 K CB 0.356 32.854 32.500 -0.004 0.000 0.836 43 K HN 0.358 nan 8.250 nan 0.000 0.487 44 R N 0.391 120.892 120.500 0.001 0.000 3.840 44 R HA -0.251 3.876 4.340 -0.355 0.000 0.475 44 R C -0.738 175.563 176.300 0.002 0.000 0.241 44 R CA 1.185 57.286 56.100 0.002 0.000 1.492 44 R CB -1.444 28.856 30.300 0.000 0.000 1.021 44 R HN 1.067 nan 8.270 nan 0.000 0.556 45 A N -0.114 122.707 122.820 0.000 0.000 2.741 45 A HA 0.548 4.655 4.320 -0.355 0.000 0.298 45 A C -0.126 177.456 177.584 -0.003 0.000 1.153 45 A CA 0.161 52.198 52.037 -0.000 0.000 0.816 45 A CB 1.628 20.629 19.000 0.001 0.000 1.396 45 A HN 0.814 nan 8.150 nan 0.000 0.407 46 V N 1.506 121.417 119.914 -0.005 0.000 3.800 46 V HA 0.095 4.002 4.120 -0.355 0.000 0.186 46 V C -0.750 175.339 176.094 -0.009 0.000 1.543 46 V CA 1.102 63.398 62.300 -0.007 0.000 0.965 46 V CB 0.027 31.847 31.823 -0.005 0.000 1.019 46 V HN 0.794 nan 8.190 nan 0.000 0.544 47 D N 0.267 120.662 120.400 -0.008 0.000 3.058 47 D HA 0.311 4.738 4.640 -0.355 0.000 0.272 47 D C 0.451 176.744 176.300 -0.011 0.000 1.350 47 D CA 0.666 54.660 54.000 -0.010 0.000 0.863 47 D CB 0.607 41.403 40.800 -0.007 0.000 1.064 47 D HN 0.516 nan 8.370 nan 0.000 0.488 48 C N -0.471 118.822 119.300 -0.013 0.000 4.169 48 C HA 0.155 4.402 4.460 -0.355 0.000 0.419 48 C C -1.313 173.667 174.990 -0.017 0.000 1.114 48 C CA 0.218 59.228 59.018 -0.013 0.000 2.201 48 C CB -0.130 27.606 27.740 -0.007 0.000 2.652 48 C HN 0.100 nan 8.230 nan 0.000 0.398 49 P HA -0.061 nan 4.420 nan 0.000 0.219 49 P C 0.096 177.385 177.300 -0.018 0.000 1.144 49 P CA 1.906 64.999 63.100 -0.011 0.000 0.806 49 P CB -0.097 31.599 31.700 -0.006 0.000 0.771 50 E N -2.522 117.665 120.200 -0.022 0.000 3.105 50 E HA 0.189 4.327 4.350 -0.355 0.000 0.198 50 E C 0.534 177.114 176.600 -0.033 0.000 0.976 50 E CA -0.147 56.237 56.400 -0.027 0.000 1.219 50 E CB -0.128 29.559 29.700 -0.022 0.000 1.081 50 E HN 0.213 nan 8.360 nan 0.000 0.464 51 N N -0.323 118.354 118.700 -0.037 0.000 3.166 51 N HA 0.066 4.593 4.740 -0.355 0.000 0.242 51 N C 1.284 176.761 175.510 -0.054 0.000 1.017 51 N CA 0.008 53.031 53.050 -0.046 0.000 1.113 51 N CB 0.251 38.713 38.487 -0.042 0.000 1.629 51 N HN 0.046 nan 8.380 nan 0.000 0.601 52 I N 2.846 123.387 120.570 -0.049 0.000 2.394 52 I HA -0.077 3.880 4.170 -0.355 0.000 0.251 52 I C 1.901 177.970 176.117 -0.080 0.000 1.136 52 I CA 1.371 62.639 61.300 -0.054 0.000 1.425 52 I CB -0.089 37.888 38.000 -0.038 0.000 1.079 52 I HN -0.046 nan 8.210 nan 0.000 0.425 53 K N 0.584 120.939 120.400 -0.075 0.000 2.057 53 K HA -0.177 3.930 4.320 -0.355 0.000 0.206 53 K C 2.121 178.662 176.600 -0.099 0.000 1.050 53 K CA 1.164 57.395 56.287 -0.092 0.000 0.935 53 K CB -0.460 32.005 32.500 -0.059 0.000 0.715 53 K HN 0.372 nan 8.250 nan 0.000 0.439 54 K N 1.363 121.716 120.400 -0.078 0.000 2.148 54 K HA -0.154 3.954 4.320 -0.355 0.000 0.204 54 K C 1.939 178.484 176.600 -0.092 0.000 1.050 54 K CA 1.283 57.525 56.287 -0.076 0.000 0.942 54 K CB 0.104 32.570 32.500 -0.056 0.000 0.724 54 K HN 0.147 nan 8.250 nan 0.000 0.446 55 E N 0.495 120.640 120.200 -0.091 0.000 2.107 55 E HA -0.134 4.003 4.350 -0.355 0.000 0.191 55 E C 1.849 178.343 176.600 -0.176 0.000 0.982 55 E CA 0.876 57.224 56.400 -0.086 0.000 0.809 55 E CB 0.040 29.707 29.700 -0.055 0.000 0.756 55 E HN 0.351 nan 8.360 nan 0.000 0.459 56 I N 0.344 120.783 120.570 -0.218 0.000 2.353 56 I HA -0.260 3.697 4.170 -0.355 0.000 0.248 56 I C 2.689 178.559 176.117 -0.412 0.000 1.119 56 I CA 0.301 61.377 61.300 -0.373 0.000 1.417 56 I CB -0.351 37.450 38.000 -0.331 0.000 1.078 56 I HN 0.342 nan 8.210 nan 0.000 0.421 57 C N 1.356 120.508 119.300 -0.246 0.000 2.413 57 C HA -0.162 4.085 4.460 -0.355 0.000 0.276 57 C C 2.746 177.602 174.990 -0.224 0.000 1.248 57 C CA 1.025 59.927 59.018 -0.194 0.000 1.742 57 C CB -0.769 26.893 27.740 -0.129 0.000 2.017 57 C HN 0.395 nan 8.230 nan 0.000 0.481 58 I N 0.479 120.916 120.570 -0.222 0.000 2.406 58 I HA -0.117 3.841 4.170 -0.355 0.000 0.249 58 I C 2.284 178.191 176.117 -0.350 0.000 1.122 58 I CA 1.032 62.200 61.300 -0.220 0.000 1.431 58 I CB -0.737 37.191 38.000 -0.120 0.000 1.087 58 I HN 0.434 nan 8.210 nan 0.000 0.424 59 N N 1.426 119.844 118.700 -0.470 0.000 2.223 59 N HA -0.170 4.357 4.740 -0.355 0.000 0.185 59 N C 1.676 176.884 175.510 -0.503 0.000 1.016 59 N CA 1.214 53.912 53.050 -0.586 0.000 0.863 59 N CB -0.008 37.984 38.487 -0.824 0.000 0.983 59 N HN 0.435 nan 8.380 nan 0.000 0.429 60 K N 0.361 120.460 120.400 -0.503 0.000 2.211 60 K HA 0.021 4.128 4.320 -0.355 0.000 0.203 60 K C 2.025 178.556 176.600 -0.116 0.000 1.050 60 K CA 0.799 56.943 56.287 -0.239 0.000 0.945 60 K CB -0.029 32.368 32.500 -0.171 0.000 0.732 60 K HN 0.227 nan 8.250 nan 0.000 0.451 61 M N 1.075 120.587 119.600 -0.147 0.000 2.254 61 M HA -0.024 4.244 4.480 -0.355 0.000 0.265 61 M C 0.699 176.984 176.300 -0.024 0.000 1.066 61 M CA 0.867 56.116 55.300 -0.086 0.000 1.123 61 M CB -0.324 32.207 32.600 -0.115 0.000 1.388 61 M HN 0.004 nan 8.290 nan 0.000 0.425 62 L N 1.522 122.706 121.223 -0.066 0.000 2.456 62 L HA 0.123 4.250 4.340 -0.355 0.000 0.272 62 L C -0.069 176.837 176.870 0.059 0.000 1.189 62 L CA -0.056 54.804 54.840 0.033 0.000 0.846 62 L CB -0.074 41.897 42.059 -0.147 0.000 1.111 62 L HN 0.245 nan 8.230 nan 0.000 0.475 63 N N 1.522 120.282 118.700 0.100 0.000 3.547 63 N HA 0.186 4.713 4.740 -0.355 0.000 0.203 63 N C -1.371 173.995 175.510 -0.239 0.000 1.410 63 N CA -0.345 52.688 53.050 -0.029 0.000 0.811 63 N CB 0.422 38.923 38.487 0.024 0.000 1.665 63 N HN 0.704 nan 8.380 nan 0.000 0.686 64 H N 1.594 120.398 119.070 -0.444 0.000 3.046 64 H HA 0.211 4.554 4.556 -0.354 0.000 0.361 64 H C 0.163 175.332 175.328 -0.265 0.000 1.235 64 H CA -0.410 55.286 56.048 -0.588 0.000 1.146 64 H CB 1.801 30.799 29.762 -1.273 0.000 1.859 64 H HN 0.484 nan 8.280 nan 0.000 0.548 65 E N 2.276 122.009 120.200 -0.779 0.000 2.338 65 E HA -0.117 4.021 4.350 -0.355 0.000 0.197 65 E C -0.307 176.214 176.600 -0.131 0.000 1.007 65 E CA 0.767 56.938 56.400 -0.382 0.000 0.849 65 E CB 0.120 29.604 29.700 -0.360 0.000 0.774 65 E HN 0.383 nan 8.360 nan 0.000 0.506 66 N N 0.784 119.551 118.700 0.113 0.000 2.321 66 N HA 0.165 4.692 4.740 -0.355 0.000 0.242 66 N C -0.996 174.657 175.510 0.238 0.000 1.141 66 N CA 0.002 53.194 53.050 0.235 0.000 0.864 66 N CB 1.607 40.278 38.487 0.308 0.000 1.100 66 N HN -0.055 nan 8.380 nan 0.000 0.510 67 V N 1.027 121.057 119.914 0.194 0.000 2.569 67 V HA 0.246 4.153 4.120 -0.355 0.000 0.301 67 V C 0.465 176.627 176.094 0.114 0.000 1.044 67 V CA -0.901 61.518 62.300 0.198 0.000 0.874 67 V CB 2.531 34.477 31.823 0.204 0.000 1.002 67 V HN -0.177 nan 8.190 nan 0.000 0.424 68 V N 5.058 125.059 119.914 0.145 0.000 2.720 68 V HA -0.014 3.893 4.120 -0.355 0.000 0.307 68 V C 0.788 176.891 176.094 0.016 0.000 1.071 68 V CA 0.322 62.675 62.300 0.088 0.000 1.199 68 V CB 0.145 32.050 31.823 0.136 0.000 0.900 68 V HN 0.795 nan 8.190 nan 0.000 0.494 69 K N 4.056 124.406 120.400 -0.084 0.000 2.185 69 K HA 0.363 4.470 4.320 -0.355 0.000 0.271 69 K C -0.566 175.844 176.600 -0.316 0.000 1.013 69 K CA -0.299 55.837 56.287 -0.252 0.000 0.943 69 K CB 0.958 33.173 32.500 -0.475 0.000 0.998 69 K HN 0.567 nan 8.250 nan 0.000 0.468 70 F N 2.461 122.174 119.950 -0.396 0.000 2.411 70 F HA 0.196 4.508 4.527 -0.357 0.000 0.352 70 F C -0.476 175.182 175.800 -0.237 0.000 1.123 70 F CA -0.485 57.370 58.000 -0.240 0.000 1.044 70 F CB 0.531 39.467 39.000 -0.107 0.000 1.135 70 F HN 0.478 nan 8.300 nan 0.000 0.461 71 Y N 4.523 124.541 120.300 -0.471 0.000 2.658 71 Y HA 0.506 4.846 4.550 -0.349 0.000 0.276 71 Y C 0.850 176.414 175.900 -0.560 0.000 1.167 71 Y CA -0.340 57.539 58.100 -0.368 0.000 1.230 71 Y CB 0.233 38.587 38.460 -0.177 0.000 1.144 71 Y HN 0.844 nan 8.280 nan 0.000 0.529 72 G N 0.436 108.563 108.800 -1.122 0.000 2.525 72 G HA2 0.079 3.826 3.960 -0.355 0.000 0.685 72 G HA3 0.079 3.826 3.960 -0.355 0.000 0.685 72 G C -1.204 173.568 174.900 -0.213 0.000 1.290 72 G CA -0.580 44.157 45.100 -0.604 0.000 0.915 72 G HN 0.648 nan 8.290 nan 0.000 0.548 73 H N -1.720 117.396 119.070 0.077 0.000 3.037 73 H HA 0.893 5.236 4.556 -0.354 0.000 0.355 73 H C -0.643 174.833 175.328 0.248 0.000 1.263 73 H CA -1.241 54.969 56.048 0.271 0.000 1.129 73 H CB 1.433 31.391 29.762 0.326 0.000 1.861 73 H HN 0.586 nan 8.280 nan 0.000 0.546 74 R N 1.938 122.689 120.500 0.418 0.000 2.476 74 R HA 0.277 4.404 4.340 -0.355 0.000 0.305 74 R C -0.364 176.174 176.300 0.397 0.000 0.965 74 R CA -1.009 55.271 56.100 0.301 0.000 0.867 74 R CB 1.723 32.170 30.300 0.246 0.000 1.176 74 R HN 0.931 nan 8.270 nan 0.000 0.447 75 R N 2.208 122.891 120.500 0.306 0.000 2.865 75 R HA 0.229 4.356 4.340 -0.355 0.000 0.370 75 R C 0.113 176.523 176.300 0.184 0.000 1.168 75 R CA -0.335 55.921 56.100 0.259 0.000 1.058 75 R CB -0.065 30.383 30.300 0.247 0.000 1.419 75 R HN 0.548 nan 8.270 nan 0.000 0.580 76 E N 0.827 121.135 120.200 0.180 0.000 2.054 76 E HA -0.232 3.905 4.350 -0.355 0.000 0.225 76 E C 1.413 178.077 176.600 0.108 0.000 1.048 76 E CA 2.291 58.765 56.400 0.124 0.000 0.899 76 E CB -0.111 29.655 29.700 0.112 0.000 0.801 76 E HN 0.569 nan 8.360 nan 0.000 0.495 77 G N -0.566 108.304 108.800 0.117 0.000 2.549 77 G HA2 -0.041 3.706 3.960 -0.355 0.000 0.219 77 G HA3 -0.041 3.706 3.960 -0.355 0.000 0.219 77 G C 0.800 175.748 174.900 0.081 0.000 1.677 77 G CA 0.339 45.491 45.100 0.088 0.000 0.929 77 G HN 0.204 nan 8.290 nan 0.000 0.549 78 N N -0.732 118.012 118.700 0.074 0.000 2.143 78 N HA 0.249 4.776 4.740 -0.355 0.000 0.229 78 N C -0.844 174.683 175.510 0.029 0.000 1.294 78 N CA -0.354 52.726 53.050 0.050 0.000 0.883 78 N CB 1.255 39.761 38.487 0.032 0.000 1.148 78 N HN 0.078 nan 8.380 nan 0.000 0.511 79 I N 1.526 122.124 120.570 0.046 0.000 2.392 79 I HA 0.263 4.220 4.170 -0.355 0.000 0.295 79 I C 0.083 176.155 176.117 -0.074 0.000 0.985 79 I CA -0.307 60.956 61.300 -0.062 0.000 1.221 79 I CB 1.541 39.496 38.000 -0.075 0.000 1.366 79 I HN 0.006 nan 8.210 nan 0.000 0.467 80 Q N 5.202 124.885 119.800 -0.194 0.000 2.307 80 Q HA 0.397 4.524 4.340 -0.355 0.000 0.262 80 Q C -1.847 173.999 176.000 -0.258 0.000 0.961 80 Q CA -0.292 55.462 55.803 -0.081 0.000 0.882 80 Q CB 1.168 29.893 28.738 -0.021 0.000 1.264 80 Q HN 0.353 nan 8.270 nan 0.000 0.446 81 Y N 4.139 124.479 120.300 0.067 0.000 2.388 81 Y HA 0.404 4.741 4.550 -0.355 0.000 0.328 81 Y C -0.968 174.932 175.900 0.001 0.000 0.963 81 Y CA -0.902 57.169 58.100 -0.049 0.000 1.240 81 Y CB 0.880 39.286 38.460 -0.090 0.000 1.118 81 Y HN 0.453 nan 8.280 nan 0.000 0.484 82 L N 4.835 126.093 121.223 0.059 0.000 2.270 82 L HA 0.334 4.462 4.340 -0.355 0.000 0.286 82 L C -0.704 176.149 176.870 -0.029 0.000 1.059 82 L CA -0.305 54.629 54.840 0.156 0.000 0.839 82 L CB -0.524 41.655 42.059 0.201 0.000 1.221 82 L HN 0.413 nan 8.230 nan 0.000 0.431 83 F N 4.593 124.506 119.950 -0.062 0.000 2.502 83 F HA 0.294 4.609 4.527 -0.354 0.000 0.371 83 F C 0.396 176.132 175.800 -0.105 0.000 1.083 83 F CA 0.332 58.237 58.000 -0.157 0.000 1.174 83 F CB 0.094 38.925 39.000 -0.282 0.000 1.096 83 F HN 0.262 nan 8.300 nan 0.000 0.545 84 L N 2.320 123.591 121.223 0.080 0.000 2.341 84 L HA 0.368 4.496 4.340 -0.355 0.000 0.267 84 L C 0.030 177.005 176.870 0.175 0.000 1.009 84 L CA -1.227 53.674 54.840 0.101 0.000 0.819 84 L CB 1.990 44.115 42.059 0.111 0.000 1.323 84 L HN 0.462 nan 8.230 nan 0.000 0.425 85 E N 1.171 121.436 120.200 0.108 0.000 2.529 85 E HA -0.136 4.001 4.350 -0.355 0.000 0.259 85 E C -1.441 175.305 176.600 0.244 0.000 0.966 85 E CA 0.016 56.550 56.400 0.223 0.000 0.937 85 E CB 0.487 30.235 29.700 0.081 0.000 0.923 85 E HN 0.365 nan 8.360 nan 0.000 0.468 86 Y N 5.379 125.771 120.300 0.154 0.000 2.383 86 Y HA 0.285 4.624 4.550 -0.352 0.000 0.344 86 Y C -0.989 174.968 175.900 0.095 0.000 0.986 86 Y CA -1.362 56.802 58.100 0.106 0.000 1.175 86 Y CB 0.589 39.113 38.460 0.107 0.000 1.152 86 Y HN 0.498 nan 8.280 nan 0.000 0.511 87 C N 5.984 125.059 119.300 -0.374 0.000 2.242 87 C HA 0.175 4.422 4.460 -0.355 0.000 0.317 87 C C 1.423 176.071 174.990 -0.570 0.000 1.087 87 C CA -0.202 58.587 59.018 -0.382 0.000 1.535 87 C CB -1.255 26.406 27.740 -0.133 0.000 1.893 87 C HN 0.971 nan 8.230 nan 0.000 0.426 88 S N 0.851 116.049 115.700 -0.836 0.000 2.571 88 S HA -0.075 4.182 4.470 -0.355 0.000 0.245 88 S C 1.571 176.067 174.600 -0.172 0.000 0.976 88 S CA 1.123 59.010 58.200 -0.522 0.000 0.954 88 S CB -0.188 62.835 63.200 -0.294 0.000 0.756 88 S HN 0.904 nan 8.310 nan 0.000 0.535 89 G N 0.481 109.195 108.800 -0.143 0.000 2.683 89 G HA2 0.486 4.234 3.960 -0.355 0.000 0.213 89 G HA3 0.486 4.234 3.960 -0.355 0.000 0.213 89 G C 0.868 175.746 174.900 -0.037 0.000 1.142 89 G CA 0.105 45.173 45.100 -0.053 0.000 0.793 89 G HN 1.188 nan 8.290 nan 0.000 0.534 90 G N -0.077 108.690 108.800 -0.054 0.000 2.587 90 G HA2 -0.152 3.595 3.960 -0.355 0.000 0.212 90 G HA3 -0.152 3.595 3.960 -0.355 0.000 0.212 90 G C -0.534 174.352 174.900 -0.024 0.000 1.327 90 G CA -0.399 44.690 45.100 -0.018 0.000 0.898 90 G HN 0.461 nan 8.290 nan 0.000 0.551 91 E N -0.139 120.063 120.200 0.002 0.000 2.301 91 E HA 0.432 4.569 4.350 -0.355 0.000 0.275 91 E C 1.348 177.938 176.600 -0.016 0.000 1.030 91 E CA -0.564 55.837 56.400 0.003 0.000 0.852 91 E CB 1.823 31.552 29.700 0.048 0.000 1.060 91 E HN 0.574 nan 8.360 nan 0.000 0.401 92 L N 3.406 124.581 121.223 -0.081 0.000 2.127 92 L HA -0.175 3.952 4.340 -0.355 0.000 0.211 92 L C 1.699 178.534 176.870 -0.058 0.000 1.089 92 L CA 1.592 56.325 54.840 -0.179 0.000 0.757 92 L CB -0.527 41.385 42.059 -0.245 0.000 0.899 92 L HN 0.699 nan 8.230 nan 0.000 0.434 93 F N 0.766 120.650 119.950 -0.110 0.000 2.115 93 F HA -0.293 4.009 4.527 -0.374 0.000 0.300 93 F C 1.915 177.683 175.800 -0.053 0.000 1.092 93 F CA 2.186 60.145 58.000 -0.069 0.000 1.245 93 F CB -0.297 38.672 39.000 -0.052 0.000 0.995 93 F HN 0.234 nan 8.300 nan 0.000 0.481 94 D N -0.315 120.163 120.400 0.130 0.000 2.363 94 D HA -0.021 4.406 4.640 -0.355 0.000 0.226 94 D C 1.662 177.945 176.300 -0.028 0.000 1.020 94 D CA 0.372 54.401 54.000 0.049 0.000 0.892 94 D CB -0.119 40.742 40.800 0.102 0.000 0.900 94 D HN 0.337 nan 8.370 nan 0.000 0.531 95 R N -0.078 120.384 120.500 -0.063 0.000 2.397 95 R HA 0.256 4.384 4.340 -0.355 0.000 0.241 95 R C 0.593 176.857 176.300 -0.059 0.000 0.914 95 R CA -0.175 55.904 56.100 -0.035 0.000 1.071 95 R CB 0.733 31.025 30.300 -0.013 0.000 1.116 95 R HN 0.188 nan 8.270 nan 0.000 0.524 96 I N 2.639 123.123 120.570 -0.143 0.000 2.291 96 I HA 0.086 4.043 4.170 -0.355 0.000 0.292 96 I C 0.264 176.268 176.117 -0.188 0.000 1.064 96 I CA -0.713 60.482 61.300 -0.175 0.000 1.269 96 I CB 0.841 38.680 38.000 -0.268 0.000 1.418 96 I HN -0.206 nan 8.210 nan 0.000 0.485 97 E N 9.796 129.923 120.200 -0.122 0.000 2.220 97 E HA 0.182 4.319 4.350 -0.355 0.000 0.272 97 E C -2.337 174.187 176.600 -0.128 0.000 1.099 97 E CA -1.967 54.369 56.400 -0.106 0.000 0.907 97 E CB 0.469 30.129 29.700 -0.067 0.000 1.022 97 E HN 0.210 nan 8.360 nan 0.000 0.428 98 P HA -0.097 nan 4.420 nan 0.000 0.257 98 P C -0.430 176.803 177.300 -0.112 0.000 1.153 98 P CA 0.960 63.979 63.100 -0.134 0.000 0.762 98 P CB 0.216 31.856 31.700 -0.100 0.000 0.743 99 D N 2.523 122.845 120.400 -0.129 0.000 3.076 99 D HA -0.177 4.250 4.640 -0.355 0.000 0.218 99 D C 0.383 176.618 176.300 -0.109 0.000 1.156 99 D CA 1.003 54.931 54.000 -0.120 0.000 0.921 99 D CB -0.843 39.901 40.800 -0.093 0.000 1.113 99 D HN 0.205 nan 8.370 nan 0.000 0.418 100 I N -2.617 117.887 120.570 -0.111 0.000 4.547 100 I HA 0.373 4.331 4.170 -0.355 0.000 0.303 100 I C 2.169 178.229 176.117 -0.094 0.000 1.188 100 I CA 1.114 62.359 61.300 -0.090 0.000 1.320 100 I CB -0.260 37.699 38.000 -0.068 0.000 1.495 100 I HN 0.342 nan 8.210 nan 0.000 0.462 101 G N 3.429 112.166 108.800 -0.104 0.000 2.669 101 G HA2 -0.226 3.521 3.960 -0.355 0.000 0.250 101 G HA3 -0.226 3.521 3.960 -0.355 0.000 0.250 101 G C -0.056 174.813 174.900 -0.051 0.000 1.247 101 G CA 0.363 45.406 45.100 -0.094 0.000 0.958 101 G HN 0.462 nan 8.290 nan 0.000 0.559 102 M N -2.170 117.418 119.600 -0.021 0.000 2.895 102 M HA 0.648 4.915 4.480 -0.355 0.000 0.271 102 M C -3.304 173.008 176.300 0.019 0.000 1.174 102 M CA -1.612 53.697 55.300 0.014 0.000 0.816 102 M CB 1.266 33.907 32.600 0.068 0.000 1.647 102 M HN 0.348 nan 8.290 nan 0.000 0.506 103 P HA 0.030 nan 4.420 nan 0.000 0.262 103 P C 0.043 177.362 177.300 0.031 0.000 1.182 103 P CA 0.343 63.452 63.100 0.015 0.000 0.761 103 P CB 0.544 32.245 31.700 0.003 0.000 0.795 104 E N 5.465 125.695 120.200 0.050 0.000 2.147 104 E HA -0.224 3.914 4.350 -0.355 0.000 0.199 104 E C -0.870 175.794 176.600 0.106 0.000 1.005 104 E CA 1.678 58.145 56.400 0.113 0.000 0.810 104 E CB -1.038 28.755 29.700 0.156 0.000 0.736 104 E HN 0.395 nan 8.360 nan 0.000 0.460 105 P HA -0.132 nan 4.420 nan 0.000 0.216 105 P C 0.646 177.875 177.300 -0.117 0.000 1.153 105 P CA 1.556 64.624 63.100 -0.054 0.000 0.848 105 P CB -0.016 31.650 31.700 -0.057 0.000 0.787 106 D N -0.533 119.797 120.400 -0.117 0.000 2.097 106 D HA -0.132 4.295 4.640 -0.355 0.000 0.195 106 D C 2.015 178.179 176.300 -0.227 0.000 0.989 106 D CA 1.627 55.469 54.000 -0.262 0.000 0.827 106 D CB -0.769 39.944 40.800 -0.145 0.000 0.966 106 D HN 0.050 nan 8.370 nan 0.000 0.456 107 A N 0.991 123.837 122.820 0.043 0.000 1.908 107 A HA -0.252 3.855 4.320 -0.355 0.000 0.218 107 A C 2.156 179.848 177.584 0.179 0.000 1.181 107 A CA 1.838 53.996 52.037 0.202 0.000 0.627 107 A CB -0.760 18.348 19.000 0.180 0.000 0.818 107 A HN 0.247 nan 8.150 nan 0.000 0.445 108 Q N -0.588 119.248 119.800 0.060 0.000 2.124 108 Q HA -0.225 3.902 4.340 -0.355 0.000 0.202 108 Q C 2.343 178.048 176.000 -0.492 0.000 0.977 108 Q CA 1.750 57.392 55.803 -0.269 0.000 0.850 108 Q CB -0.146 28.228 28.738 -0.606 0.000 0.901 108 Q HN 0.711 nan 8.270 nan 0.000 0.429 109 R N -0.724 119.587 120.500 -0.316 0.000 2.075 109 R HA -0.136 3.991 4.340 -0.355 0.000 0.232 109 R C 1.950 178.202 176.300 -0.080 0.000 1.126 109 R CA 1.488 57.447 56.100 -0.234 0.000 0.963 109 R CB -0.238 29.866 30.300 -0.325 0.000 0.858 109 R HN 0.218 nan 8.270 nan 0.000 0.435 110 F N -0.003 119.963 119.950 0.026 0.000 2.171 110 F HA -0.122 4.202 4.527 -0.339 0.000 0.300 110 F C 2.048 177.921 175.800 0.122 0.000 1.090 110 F CA 0.805 58.848 58.000 0.071 0.000 1.293 110 F CB -0.884 38.162 39.000 0.076 0.000 1.013 110 F HN 0.033 nan 8.300 nan 0.000 0.486 111 F N 0.323 120.367 119.950 0.157 0.000 2.171 111 F HA -0.210 4.098 4.527 -0.365 0.000 0.300 111 F C 2.703 178.623 175.800 0.200 0.000 1.090 111 F CA 1.645 59.738 58.000 0.154 0.000 1.293 111 F CB -0.585 38.523 39.000 0.179 0.000 1.013 111 F HN -0.020 nan 8.300 nan 0.000 0.486 112 H N 0.012 119.147 119.070 0.109 0.000 2.321 112 H HA -0.121 4.222 4.556 -0.356 0.000 0.300 112 H C 2.227 177.575 175.328 0.033 0.000 1.087 112 H CA 1.850 57.898 56.048 -0.000 0.000 1.319 112 H CB -0.808 28.887 29.762 -0.111 0.000 1.379 112 H HN 0.406 nan 8.280 nan 0.000 0.501 113 Q N -0.261 119.659 119.800 0.200 0.000 2.124 113 Q HA -0.104 4.024 4.340 -0.355 0.000 0.202 113 Q C 2.345 178.410 176.000 0.108 0.000 0.977 113 Q CA 0.905 56.805 55.803 0.162 0.000 0.850 113 Q CB -0.079 28.772 28.738 0.188 0.000 0.901 113 Q HN 0.177 nan 8.270 nan 0.000 0.429 114 L N 0.067 121.327 121.223 0.061 0.000 2.027 114 L HA -0.154 3.973 4.340 -0.355 0.000 0.206 114 L C 2.009 178.820 176.870 -0.097 0.000 1.074 114 L CA 1.761 56.588 54.840 -0.022 0.000 0.745 114 L CB -0.433 41.605 42.059 -0.035 0.000 0.898 114 L HN 0.231 nan 8.230 nan 0.000 0.433 115 M N -0.469 119.028 119.600 -0.173 0.000 2.159 115 M HA -0.138 4.129 4.480 -0.355 0.000 0.263 115 M C 2.385 178.654 176.300 -0.052 0.000 1.063 115 M CA 1.738 56.941 55.300 -0.162 0.000 1.110 115 M CB -1.679 30.840 32.600 -0.135 0.000 1.374 115 M HN 0.459 nan 8.290 nan 0.000 0.411 116 A N 0.107 122.944 122.820 0.029 0.000 1.898 116 A HA 0.013 4.120 4.320 -0.355 0.000 0.216 116 A C 2.440 179.988 177.584 -0.061 0.000 1.181 116 A CA 1.917 53.989 52.037 0.058 0.000 0.620 116 A CB -1.369 17.731 19.000 0.167 0.000 0.819 116 A HN 0.499 nan 8.150 nan 0.000 0.442 117 G N -0.450 108.334 108.800 -0.027 0.000 2.433 117 G HA2 -0.115 3.632 3.960 -0.355 0.000 0.216 117 G HA3 -0.115 3.632 3.960 -0.355 0.000 0.216 117 G C 1.522 176.382 174.900 -0.067 0.000 1.186 117 G CA 1.307 46.365 45.100 -0.069 0.000 0.779 117 G HN 0.312 nan 8.290 nan 0.000 0.543 118 V N 0.464 120.308 119.914 -0.117 0.000 2.295 118 V HA -0.175 3.732 4.120 -0.355 0.000 0.246 118 V C 3.008 178.911 176.094 -0.318 0.000 1.049 118 V CA 1.425 63.568 62.300 -0.261 0.000 1.024 118 V CB -0.576 31.060 31.823 -0.312 0.000 0.648 118 V HN 0.220 nan 8.190 nan 0.000 0.447 119 V N -0.652 119.158 119.914 -0.173 0.000 2.282 119 V HA -0.343 3.564 4.120 -0.355 0.000 0.249 119 V C 2.246 178.313 176.094 -0.045 0.000 1.057 119 V CA 2.778 65.034 62.300 -0.074 0.000 1.032 119 V CB -0.742 31.073 31.823 -0.014 0.000 0.645 119 V HN 0.703 nan 8.190 nan 0.000 0.447 120 Y N 0.437 120.619 120.300 -0.197 0.000 2.097 120 Y HA -0.256 4.074 4.550 -0.367 0.000 0.282 120 Y C 2.205 178.069 175.900 -0.060 0.000 1.152 120 Y CA 1.903 59.881 58.100 -0.203 0.000 1.136 120 Y CB -0.520 37.600 38.460 -0.567 0.000 0.975 120 Y HN 0.170 nan 8.280 nan 0.000 0.498 121 L N -0.638 120.438 121.223 -0.245 0.000 1.989 121 L HA -0.319 3.808 4.340 -0.355 0.000 0.211 121 L C 2.544 179.429 176.870 0.026 0.000 1.071 121 L CA 2.109 56.865 54.840 -0.139 0.000 0.749 121 L CB -1.055 41.091 42.059 0.145 0.000 0.890 121 L HN 0.377 nan 8.230 nan 0.000 0.431 122 H N -0.842 118.252 119.070 0.040 0.000 2.422 122 H HA -0.125 4.222 4.556 -0.349 0.000 0.298 122 H C 2.276 177.613 175.328 0.014 0.000 1.098 122 H CA 0.481 56.630 56.048 0.168 0.000 1.315 122 H CB -0.115 29.772 29.762 0.209 0.000 1.382 122 H HN 0.446 nan 8.280 nan 0.000 0.523 123 G N 1.445 110.271 108.800 0.044 0.000 2.422 123 G HA2 -0.174 3.573 3.960 -0.355 0.000 0.218 123 G HA3 -0.174 3.573 3.960 -0.355 0.000 0.218 123 G C 1.390 176.216 174.900 -0.123 0.000 1.140 123 G CA 0.825 45.904 45.100 -0.036 0.000 0.775 123 G HN 0.539 nan 8.290 nan 0.000 0.545 124 I N -2.566 117.868 120.570 -0.227 0.000 3.850 124 I HA 0.527 4.484 4.170 -0.355 0.000 0.333 124 I C 1.273 177.250 176.117 -0.233 0.000 1.511 124 I CA -0.032 61.132 61.300 -0.227 0.000 1.199 124 I CB -0.163 37.649 38.000 -0.312 0.000 1.217 124 I HN 0.086 nan 8.210 nan 0.000 0.423 125 G N 2.228 110.841 108.800 -0.312 0.000 2.258 125 G HA2 -0.277 3.471 3.960 -0.355 0.000 0.274 125 G HA3 -0.277 3.471 3.960 -0.355 0.000 0.274 125 G C 0.034 174.567 174.900 -0.612 0.000 1.021 125 G CA 0.519 45.189 45.100 -0.716 0.000 0.798 125 G HN 0.598 nan 8.290 nan 0.000 0.507 126 I N 0.061 120.575 120.570 -0.094 0.000 2.441 126 I HA 0.508 4.465 4.170 -0.355 0.000 0.295 126 I C 0.309 176.737 176.117 0.520 0.000 0.994 126 I CA -0.595 60.817 61.300 0.187 0.000 1.144 126 I CB 2.240 40.318 38.000 0.129 0.000 1.314 126 I HN 0.101 nan 8.210 nan 0.000 0.445 127 T N 3.656 118.512 114.554 0.502 0.000 2.807 127 T HA 0.222 4.359 4.350 -0.355 0.000 0.279 127 T C 0.731 175.588 174.700 0.263 0.000 0.993 127 T CA -0.346 61.996 62.100 0.403 0.000 0.970 127 T CB 0.866 69.855 68.868 0.202 0.000 0.950 127 T HN 0.621 nan 8.240 nan 0.000 0.441 128 H N 4.720 123.857 119.070 0.112 0.000 2.403 128 H HA 0.124 4.625 4.556 -0.093 0.000 0.298 128 H C 1.186 176.468 175.328 -0.076 0.000 1.059 128 H CA 1.511 57.504 56.048 -0.091 0.000 1.363 128 H CB 0.203 29.821 29.762 -0.240 0.000 1.410 128 H HN 0.809 nan 8.280 nan 0.000 0.528 129 R N 0.046 120.630 120.500 0.141 0.000 4.000 129 R HA -0.206 3.921 4.340 -0.355 0.000 0.348 129 R C -0.637 175.714 176.300 0.085 0.000 1.204 129 R CA 1.144 57.293 56.100 0.082 0.000 0.987 129 R CB -1.623 28.692 30.300 0.025 0.000 1.446 129 R HN 0.372 nan 8.270 nan 0.000 0.555 130 D N -0.114 120.434 120.400 0.248 0.000 3.629 130 D HA 0.214 4.641 4.640 -0.355 0.000 0.306 130 D C -0.604 175.765 176.300 0.115 0.000 1.431 130 D CA -0.280 53.808 54.000 0.147 0.000 0.748 130 D CB 0.262 41.075 40.800 0.022 0.000 1.315 130 D HN 0.161 nan 8.370 nan 0.000 0.667 131 I N 2.307 122.863 120.570 -0.023 0.000 2.452 131 I HA 0.218 4.175 4.170 -0.355 0.000 0.287 131 I C 0.458 176.401 176.117 -0.289 0.000 1.079 131 I CA 0.469 61.613 61.300 -0.259 0.000 1.387 131 I CB 0.325 38.206 38.000 -0.197 0.000 1.404 131 I HN 0.084 nan 8.210 nan 0.000 0.522 132 K N 5.306 125.478 120.400 -0.380 0.000 2.578 132 K HA 0.483 4.590 4.320 -0.355 0.000 0.287 132 K C -2.835 173.585 176.600 -0.301 0.000 1.010 132 K CA -1.561 54.361 56.287 -0.609 0.000 0.889 132 K CB 1.183 33.071 32.500 -1.020 0.000 1.514 132 K HN -0.099 nan 8.250 nan 0.000 0.424 133 P HA -0.164 nan 4.420 nan 0.000 0.218 133 P C 0.205 177.523 177.300 0.029 0.000 1.146 133 P CA 1.353 64.461 63.100 0.014 0.000 0.813 133 P CB 0.155 31.971 31.700 0.193 0.000 0.778 134 E N -1.379 118.793 120.200 -0.047 0.000 2.358 134 E HA -0.034 4.104 4.350 -0.355 0.000 0.195 134 E C 1.328 177.870 176.600 -0.096 0.000 1.010 134 E CA 0.725 57.056 56.400 -0.114 0.000 0.856 134 E CB -0.677 28.878 29.700 -0.241 0.000 0.795 134 E HN 0.398 nan 8.360 nan 0.000 0.504 135 N N -0.388 118.241 118.700 -0.118 0.000 2.299 135 N HA 0.132 4.659 4.740 -0.355 0.000 0.187 135 N C -0.556 174.895 175.510 -0.098 0.000 1.099 135 N CA -0.101 52.891 53.050 -0.097 0.000 0.867 135 N CB 0.527 38.939 38.487 -0.124 0.000 0.974 135 N HN 0.026 nan 8.380 nan 0.000 0.477 136 L N 2.284 123.446 121.223 -0.102 0.000 2.280 136 L HA 0.469 4.597 4.340 -0.355 0.000 0.287 136 L C -0.677 176.144 176.870 -0.082 0.000 1.023 136 L CA -0.433 54.349 54.840 -0.097 0.000 0.819 136 L CB 1.314 43.301 42.059 -0.119 0.000 1.212 136 L HN -0.098 nan 8.230 nan 0.000 0.420 137 L N 4.203 125.392 121.223 -0.056 0.000 2.330 137 L HA 0.607 4.734 4.340 -0.355 0.000 0.271 137 L C -0.515 176.318 176.870 -0.061 0.000 1.013 137 L CA -0.837 53.971 54.840 -0.054 0.000 0.816 137 L CB 2.061 44.107 42.059 -0.022 0.000 1.287 137 L HN 0.439 nan 8.230 nan 0.000 0.435 138 L N 1.595 122.777 121.223 -0.068 0.000 2.272 138 L HA 0.321 4.449 4.340 -0.355 0.000 0.289 138 L C -0.287 176.561 176.870 -0.037 0.000 1.032 138 L CA -0.868 53.952 54.840 -0.035 0.000 0.810 138 L CB 1.301 43.343 42.059 -0.028 0.000 1.205 138 L HN 0.643 nan 8.230 nan 0.000 0.422 139 D N 2.052 122.443 120.400 -0.015 0.000 2.398 139 D HA -0.031 4.397 4.640 -0.355 0.000 0.264 139 D C 1.070 177.347 176.300 -0.039 0.000 1.263 139 D CA -0.447 53.526 54.000 -0.046 0.000 1.037 139 D CB 0.467 41.259 40.800 -0.013 0.000 1.101 139 D HN 0.578 nan 8.370 nan 0.000 0.551 140 E N -0.250 119.923 120.200 -0.045 0.000 2.273 140 E HA -0.254 3.883 4.350 -0.355 0.000 0.198 140 E C 1.269 177.876 176.600 0.011 0.000 1.002 140 E CA 0.985 57.373 56.400 -0.019 0.000 0.828 140 E CB -0.424 29.277 29.700 0.002 0.000 0.747 140 E HN 0.487 nan 8.360 nan 0.000 0.491 141 R N 0.484 120.997 120.500 0.021 0.000 2.393 141 R HA 0.056 4.184 4.340 -0.355 0.000 0.244 141 R C -0.289 176.042 176.300 0.052 0.000 0.920 141 R CA 0.185 56.304 56.100 0.031 0.000 1.076 141 R CB 0.322 30.638 30.300 0.027 0.000 1.119 141 R HN -0.061 nan 8.270 nan 0.000 0.524 142 D N 0.805 121.245 120.400 0.066 0.000 2.981 142 D HA -0.149 4.278 4.640 -0.355 0.000 0.223 142 D C -1.020 175.409 176.300 0.216 0.000 1.151 142 D CA 0.965 55.043 54.000 0.131 0.000 0.827 142 D CB -1.033 39.850 40.800 0.138 0.000 1.101 142 D HN 0.254 nan 8.370 nan 0.000 0.426 143 N N 0.605 119.392 118.700 0.145 0.000 2.430 143 N HA 0.383 4.911 4.740 -0.355 0.000 0.292 143 N C 0.277 175.875 175.510 0.146 0.000 1.051 143 N CA -0.513 52.637 53.050 0.167 0.000 0.917 143 N CB 1.592 40.134 38.487 0.092 0.000 1.164 143 N HN 0.231 nan 8.380 nan 0.000 0.484 144 L N 1.642 122.982 121.223 0.195 0.000 2.416 144 L HA 0.203 4.330 4.340 -0.355 0.000 0.272 144 L C -0.255 176.662 176.870 0.079 0.000 1.161 144 L CA 0.252 55.150 54.840 0.096 0.000 0.845 144 L CB 0.282 42.408 42.059 0.112 0.000 1.119 144 L HN 0.361 nan 8.230 nan 0.000 0.464 145 K N 5.698 126.125 120.400 0.046 0.000 2.482 145 K HA 0.489 4.596 4.320 -0.355 0.000 0.251 145 K C -1.134 175.503 176.600 0.061 0.000 0.936 145 K CA -0.575 55.754 56.287 0.070 0.000 0.791 145 K CB 2.141 34.680 32.500 0.064 0.000 1.213 145 K HN 0.508 nan 8.250 nan 0.000 0.428 146 I N 2.655 123.284 120.570 0.099 0.000 2.496 146 I HA 0.081 4.038 4.170 -0.355 0.000 0.285 146 I C 0.564 176.807 176.117 0.209 0.000 1.080 146 I CA 0.267 61.609 61.300 0.070 0.000 1.404 146 I CB 0.997 39.038 38.000 0.068 0.000 1.403 146 I HN 0.680 nan 8.210 nan 0.000 0.539 147 S N 4.204 119.975 115.700 0.120 0.000 2.740 147 S HA 0.449 4.706 4.470 -0.355 0.000 0.300 147 S C -0.649 174.068 174.600 0.196 0.000 1.147 147 S CA -0.769 57.577 58.200 0.243 0.000 0.871 147 S CB 1.967 65.258 63.200 0.151 0.000 1.173 147 S HN 0.749 nan 8.310 nan 0.000 0.510 148 D N -0.249 120.295 120.400 0.239 0.000 4.478 148 D HA -0.161 4.266 4.640 -0.355 0.000 0.238 148 D C -1.151 175.092 176.300 -0.096 0.000 1.056 148 D CA 0.456 54.520 54.000 0.107 0.000 1.245 148 D CB -0.911 39.890 40.800 0.003 0.000 0.794 148 D HN 0.527 nan 8.370 nan 0.000 0.394 149 F N 1.293 121.176 119.950 -0.112 0.000 2.837 149 F HA 0.348 4.704 4.527 -0.285 0.000 0.298 149 F C 2.078 177.751 175.800 -0.210 0.000 1.161 149 F CA 0.091 57.958 58.000 -0.221 0.000 1.353 149 F CB 0.740 39.672 39.000 -0.113 0.000 0.951 149 F HN 0.376 nan 8.300 nan 0.000 0.508 150 G N 0.042 108.778 108.800 -0.107 0.000 2.448 150 G HA2 -0.156 3.591 3.960 -0.355 0.000 0.219 150 G HA3 -0.156 3.591 3.960 -0.355 0.000 0.219 150 G C 1.396 176.215 174.900 -0.135 0.000 1.127 150 G CA 0.685 45.711 45.100 -0.123 0.000 0.766 150 G HN 0.413 nan 8.290 nan 0.000 0.552 151 L N 0.198 121.305 121.223 -0.194 0.000 2.693 151 L HA 0.419 4.546 4.340 -0.355 0.000 0.235 151 L C 1.549 178.339 176.870 -0.135 0.000 1.127 151 L CA -0.440 54.308 54.840 -0.154 0.000 0.914 151 L CB 0.202 42.168 42.059 -0.156 0.000 1.193 151 L HN 0.186 nan 8.230 nan 0.000 0.502 152 A N 0.069 122.794 122.820 -0.158 0.000 2.346 152 A HA 0.515 4.623 4.320 -0.355 0.000 0.252 152 A C 0.223 177.829 177.584 0.037 0.000 1.089 152 A CA 0.419 52.426 52.037 -0.050 0.000 0.797 152 A CB 0.753 19.799 19.000 0.076 0.000 1.047 152 A HN 0.127 nan 8.150 nan 0.000 0.494 153 T N -0.991 113.620 114.554 0.096 0.000 2.749 153 T HA 0.443 4.580 4.350 -0.355 0.000 0.310 153 T C -1.496 173.283 174.700 0.132 0.000 1.496 153 T CA -0.380 61.771 62.100 0.085 0.000 1.006 153 T CB 0.907 69.815 68.868 0.067 0.000 1.457 153 T HN 0.770 nan 8.240 nan 0.000 0.497 154 V N 4.232 124.187 119.914 0.069 0.000 2.407 154 V HA 0.457 4.364 4.120 -0.355 0.000 0.278 154 V C 0.523 176.674 176.094 0.095 0.000 1.037 154 V CA -0.164 62.149 62.300 0.021 0.000 0.900 154 V CB 0.679 32.450 31.823 -0.087 0.000 0.983 154 V HN 0.844 nan 8.190 nan 0.000 0.459 155 F N 3.070 123.034 119.950 0.024 0.000 2.746 155 F HA 0.575 4.886 4.527 -0.359 0.000 0.313 155 F C 0.569 176.397 175.800 0.047 0.000 1.095 155 F CA -0.439 57.578 58.000 0.029 0.000 1.224 155 F CB 0.284 39.298 39.000 0.023 0.000 1.060 155 F HN 0.315 nan 8.300 nan 0.000 0.584 156 R N 0.256 120.423 120.500 -0.554 0.000 2.808 156 R HA 0.537 4.665 4.340 -0.355 0.000 0.272 156 R C -2.235 174.006 176.300 -0.098 0.000 0.995 156 R CA -0.793 55.117 56.100 -0.316 0.000 0.917 156 R CB 2.442 32.445 30.300 -0.496 0.000 1.217 156 R HN 0.198 nan 8.270 nan 0.000 0.471 157 Y N 1.450 121.649 120.300 -0.168 0.000 2.916 157 Y HA 0.056 4.393 4.550 -0.354 0.000 0.397 157 Y C -0.998 174.858 175.900 -0.073 0.000 1.135 157 Y CA -0.989 57.038 58.100 -0.120 0.000 1.299 157 Y CB 0.399 38.794 38.460 -0.108 0.000 1.515 157 Y HN 0.893 nan 8.280 nan 0.000 0.502 158 N N 2.503 120.826 118.700 -0.629 0.000 2.690 158 N HA -0.308 4.220 4.740 -0.355 0.000 0.249 158 N C 0.140 175.503 175.510 -0.246 0.000 1.125 158 N CA 2.057 54.766 53.050 -0.570 0.000 0.794 158 N CB -1.063 37.003 38.487 -0.702 0.000 1.152 158 N HN 0.938 nan 8.380 nan 0.000 0.571 159 N N -0.966 117.646 118.700 -0.147 0.000 2.815 159 N HA -0.200 4.327 4.740 -0.355 0.000 0.249 159 N C -1.382 174.091 175.510 -0.061 0.000 1.114 159 N CA 1.040 54.042 53.050 -0.079 0.000 0.717 159 N CB -0.268 38.179 38.487 -0.067 0.000 1.074 159 N HN 0.282 nan 8.380 nan 0.000 0.555 160 R N 0.972 121.433 120.500 -0.064 0.000 2.502 160 R HA 0.285 4.413 4.340 -0.355 0.000 0.300 160 R C -0.682 175.630 176.300 0.020 0.000 0.984 160 R CA -0.567 55.518 56.100 -0.024 0.000 0.882 160 R CB 1.358 31.631 30.300 -0.044 0.000 1.180 160 R HN 0.469 nan 8.270 nan 0.000 0.444 161 E N 3.363 123.603 120.200 0.066 0.000 2.200 161 E HA 0.187 4.324 4.350 -0.355 0.000 0.283 161 E C -0.489 176.200 176.600 0.150 0.000 1.015 161 E CA -0.515 55.975 56.400 0.151 0.000 0.819 161 E CB 1.266 31.101 29.700 0.226 0.000 1.081 161 E HN 0.336 nan 8.360 nan 0.000 0.397 162 R N 4.889 125.494 120.500 0.175 0.000 2.536 162 R HA 0.388 4.516 4.340 -0.355 0.000 0.279 162 R C -0.832 175.533 176.300 0.108 0.000 1.001 162 R CA -0.572 55.595 56.100 0.113 0.000 1.027 162 R CB 0.763 31.121 30.300 0.097 0.000 1.096 162 R HN 0.565 nan 8.270 nan 0.000 0.502 163 L N 3.081 124.304 121.223 -0.001 0.000 2.344 163 L HA 0.405 4.532 4.340 -0.355 0.000 0.272 163 L C -0.513 176.243 176.870 -0.191 0.000 1.035 163 L CA -1.114 53.661 54.840 -0.108 0.000 0.807 163 L CB 1.435 43.380 42.059 -0.189 0.000 1.237 163 L HN 0.497 nan 8.230 nan 0.000 0.442 164 L N 1.252 122.258 121.223 -0.360 0.000 2.298 164 L HA 0.468 4.595 4.340 -0.355 0.000 0.268 164 L C 0.251 176.488 176.870 -1.055 0.000 1.010 164 L CA 0.039 54.575 54.840 -0.507 0.000 0.812 164 L CB 1.363 43.254 42.059 -0.280 0.000 1.331 164 L HN 0.790 nan 8.230 nan 0.000 0.450 165 N N -1.937 116.266 118.700 -0.828 0.000 1.944 165 N HA 0.013 4.541 4.740 -0.355 0.000 0.255 165 N C -0.047 175.338 175.510 -0.207 0.000 1.272 165 N CA -0.412 52.213 53.050 -0.708 0.000 0.783 165 N CB -0.090 38.181 38.487 -0.361 0.000 1.379 165 N HN 0.324 nan 8.380 nan 0.000 0.517 166 K N 1.008 121.345 120.400 -0.105 0.000 2.527 166 K HA 0.030 4.137 4.320 -0.355 0.000 0.278 166 K C -0.521 176.161 176.600 0.137 0.000 0.981 166 K CA 0.390 56.688 56.287 0.019 0.000 1.009 166 K CB 0.313 32.816 32.500 0.004 0.000 0.895 166 K HN 0.228 nan 8.250 nan 0.000 0.493 167 M N 6.247 125.898 119.600 0.084 0.000 2.289 167 M HA 0.202 4.470 4.480 -0.355 0.000 0.354 167 M C -0.774 175.546 176.300 0.033 0.000 1.210 167 M CA -0.841 54.503 55.300 0.073 0.000 1.174 167 M CB 0.218 32.842 32.600 0.041 0.000 1.297 167 M HN 0.657 nan 8.290 nan 0.000 0.423 168 C N -0.087 119.234 119.300 0.034 0.000 3.044 168 C HA 1.085 5.332 4.460 -0.355 0.000 0.315 168 C C 0.502 175.496 174.990 0.005 0.000 1.320 168 C CA -0.273 58.751 59.018 0.010 0.000 1.582 168 C CB 1.065 28.806 27.740 0.002 0.000 2.039 168 C HN 1.076 nan 8.230 nan 0.000 0.466 169 G N 0.399 109.199 108.800 -0.000 0.000 2.331 169 G HA2 0.359 4.106 3.960 -0.355 0.000 0.479 169 G HA3 0.359 4.106 3.960 -0.355 0.000 0.479 169 G C -0.932 173.987 174.900 0.031 0.000 1.262 169 G CA -0.206 44.903 45.100 0.015 0.000 1.029 169 G HN 1.196 nan 8.290 nan 0.000 0.487 170 T N 2.054 116.653 114.554 0.075 0.000 2.788 170 T HA 0.496 4.633 4.350 -0.355 0.000 0.296 170 T C 1.964 176.774 174.700 0.183 0.000 1.009 170 T CA -0.192 61.980 62.100 0.121 0.000 0.949 170 T CB 1.283 70.231 68.868 0.133 0.000 0.946 170 T HN 0.619 nan 8.240 nan 0.000 0.453 171 L N 3.988 125.279 121.223 0.114 0.000 2.056 171 L HA -0.231 3.896 4.340 -0.355 0.000 0.237 171 L C -0.528 176.421 176.870 0.131 0.000 1.106 171 L CA 2.347 57.243 54.840 0.093 0.000 0.829 171 L CB -1.395 40.700 42.059 0.061 0.000 0.924 171 L HN 0.475 nan 8.230 nan 0.000 0.447 172 P HA -0.209 nan 4.420 nan 0.000 0.217 172 P C 0.863 178.130 177.300 -0.055 0.000 1.151 172 P CA 1.746 64.836 63.100 -0.017 0.000 0.849 172 P CB -0.110 31.462 31.700 -0.214 0.000 0.787 173 Y N -2.404 117.981 120.300 0.142 0.000 2.466 173 Y HA 0.158 4.535 4.550 -0.288 0.000 0.272 173 Y C 1.171 177.233 175.900 0.269 0.000 1.169 173 Y CA -0.290 57.926 58.100 0.193 0.000 1.285 173 Y CB -0.255 38.270 38.460 0.108 0.000 1.078 173 Y HN -0.241 nan 8.280 nan 0.000 0.523 174 V N 1.017 121.097 119.914 0.277 0.000 2.686 174 V HA 0.557 4.464 4.120 -0.355 0.000 0.295 174 V C 0.340 176.277 176.094 -0.262 0.000 1.057 174 V CA -1.102 61.228 62.300 0.050 0.000 1.012 174 V CB 1.032 32.835 31.823 -0.034 0.000 1.006 174 V HN 0.241 nan 8.190 nan 0.000 0.477 175 A N 7.792 130.232 122.820 -0.633 0.000 2.388 175 A HA 0.497 4.605 4.320 -0.355 0.000 0.257 175 A C -1.019 176.027 177.584 -0.896 0.000 1.095 175 A CA -1.117 50.116 52.037 -1.340 0.000 0.791 175 A CB 0.203 18.640 19.000 -0.939 0.000 1.029 175 A HN 0.720 nan 8.150 nan 0.000 0.489 176 P HA -0.269 nan 4.420 nan 0.000 0.216 176 P C 1.046 178.107 177.300 -0.400 0.000 1.150 176 P CA 1.776 64.530 63.100 -0.577 0.000 0.843 176 P CB 0.021 31.436 31.700 -0.475 0.000 0.787 177 E N 0.457 120.406 120.200 -0.418 0.000 2.209 177 E HA -0.170 3.967 4.350 -0.355 0.000 0.196 177 E C 1.771 178.181 176.600 -0.316 0.000 0.993 177 E CA 1.105 57.320 56.400 -0.308 0.000 0.819 177 E CB -1.206 28.298 29.700 -0.326 0.000 0.745 177 E HN 0.254 nan 8.360 nan 0.000 0.477 178 L N -0.037 120.895 121.223 -0.484 0.000 2.552 178 L HA -0.037 4.090 4.340 -0.355 0.000 0.227 178 L C 1.791 178.591 176.870 -0.116 0.000 1.146 178 L CA 0.698 55.355 54.840 -0.305 0.000 0.858 178 L CB -0.109 41.736 42.059 -0.358 0.000 0.969 178 L HN 0.077 nan 8.230 nan 0.000 0.451 179 L N -1.729 119.399 121.223 -0.160 0.000 2.701 179 L HA 0.172 4.300 4.340 -0.355 0.000 0.238 179 L C 1.691 178.512 176.870 -0.082 0.000 1.106 179 L CA 0.658 55.429 54.840 -0.114 0.000 0.898 179 L CB -0.052 41.911 42.059 -0.160 0.000 1.188 179 L HN 0.097 nan 8.230 nan 0.000 0.508 180 K N -0.914 119.439 120.400 -0.077 0.000 2.517 180 K HA 0.289 4.397 4.320 -0.355 0.000 0.210 180 K C 0.082 176.673 176.600 -0.015 0.000 1.166 180 K CA -0.118 56.141 56.287 -0.048 0.000 1.030 180 K CB 0.939 33.402 32.500 -0.062 0.000 0.974 180 K HN -0.082 nan 8.250 nan 0.000 0.585 181 R N -0.035 120.477 120.500 0.020 0.000 2.803 181 R HA 0.370 4.497 4.340 -0.355 0.000 0.276 181 R C 0.641 176.996 176.300 0.092 0.000 0.978 181 R CA -0.622 55.518 56.100 0.066 0.000 0.939 181 R CB 0.975 31.348 30.300 0.122 0.000 1.179 181 R HN -0.127 nan 8.270 nan 0.000 0.472 182 R N 0.781 121.298 120.500 0.028 0.000 2.075 182 R HA 0.210 4.338 4.340 -0.355 0.000 0.220 182 R C -0.178 176.047 176.300 -0.125 0.000 1.118 182 R CA 1.107 57.191 56.100 -0.027 0.000 0.986 182 R CB -0.030 30.242 30.300 -0.047 0.000 0.884 182 R HN 0.609 nan 8.270 nan 0.000 0.439 183 E N -0.390 119.721 120.200 -0.148 0.000 2.320 183 E HA 0.556 4.694 4.350 -0.355 0.000 0.264 183 E C -1.110 175.337 176.600 -0.255 0.000 0.923 183 E CA -0.798 55.386 56.400 -0.360 0.000 0.796 183 E CB 2.081 31.626 29.700 -0.258 0.000 1.262 183 E HN -0.064 nan 8.360 nan 0.000 0.428 184 F N -2.393 117.449 119.950 -0.179 0.000 2.765 184 F HA 0.313 4.629 4.527 -0.352 0.000 0.313 184 F C -1.279 174.370 175.800 -0.251 0.000 1.136 184 F CA -1.128 56.737 58.000 -0.224 0.000 0.952 184 F CB 0.002 38.918 39.000 -0.139 0.000 1.268 184 F HN 0.365 nan 8.300 nan 0.000 0.441 185 H N 1.116 120.301 119.070 0.193 0.000 2.848 185 H HA 0.562 4.904 4.556 -0.357 0.000 0.341 185 H C 0.888 176.226 175.328 0.017 0.000 1.060 185 H CA 0.485 56.557 56.048 0.040 0.000 1.444 185 H CB 1.715 31.471 29.762 -0.010 0.000 1.446 185 H HN 0.903 nan 8.280 nan 0.000 0.583 186 A N 3.264 126.011 122.820 -0.121 0.000 1.929 186 A HA -0.139 3.968 4.320 -0.355 0.000 0.216 186 A C 2.022 179.360 177.584 -0.411 0.000 1.176 186 A CA 1.203 53.063 52.037 -0.294 0.000 0.628 186 A CB -0.209 18.427 19.000 -0.607 0.000 0.816 186 A HN 0.879 nan 8.150 nan 0.000 0.444 187 E N -0.243 119.578 120.200 -0.631 0.000 2.058 187 E HA -0.177 3.961 4.350 -0.355 0.000 0.194 187 E C -0.621 175.921 176.600 -0.098 0.000 0.997 187 E CA 1.652 57.717 56.400 -0.558 0.000 0.801 187 E CB -0.998 28.413 29.700 -0.481 0.000 0.746 187 E HN 0.463 nan 8.360 nan 0.000 0.450 188 P HA -0.147 nan 4.420 nan 0.000 0.219 188 P C 1.309 178.673 177.300 0.106 0.000 1.146 188 P CA 0.956 64.101 63.100 0.076 0.000 0.808 188 P CB 0.112 31.860 31.700 0.080 0.000 0.779 189 V N 0.068 119.994 119.914 0.019 0.000 2.323 189 V HA -0.205 3.703 4.120 -0.355 0.000 0.244 189 V C 2.046 178.232 176.094 0.153 0.000 1.041 189 V CA 1.976 64.282 62.300 0.010 0.000 1.025 189 V CB -1.108 30.634 31.823 -0.135 0.000 0.656 189 V HN 0.099 nan 8.190 nan 0.000 0.451 190 D N 0.166 120.663 120.400 0.162 0.000 2.123 190 D HA -0.145 4.282 4.640 -0.355 0.000 0.196 190 D C 2.200 178.638 176.300 0.231 0.000 0.992 190 D CA 1.372 55.504 54.000 0.220 0.000 0.833 190 D CB -0.202 40.803 40.800 0.342 0.000 0.954 190 D HN 0.294 nan 8.370 nan 0.000 0.455 191 V N 1.109 121.177 119.914 0.255 0.000 2.287 191 V HA -0.215 3.692 4.120 -0.355 0.000 0.248 191 V C 2.234 178.492 176.094 0.274 0.000 1.053 191 V CA 1.500 63.941 62.300 0.235 0.000 1.027 191 V CB -0.541 31.414 31.823 0.221 0.000 0.646 191 V HN 0.407 nan 8.190 nan 0.000 0.447 192 W N 1.775 123.149 121.300 0.122 0.000 2.318 192 W HA -0.282 4.154 4.660 -0.375 0.000 0.313 192 W C 2.728 179.335 176.519 0.147 0.000 1.221 192 W CA 2.799 60.225 57.345 0.134 0.000 1.266 192 W CB -0.684 28.840 29.460 0.106 0.000 1.150 192 W HN 0.520 nan 8.180 nan 0.000 0.496 193 S N 0.063 116.040 115.700 0.463 0.000 2.402 193 S HA -0.211 4.046 4.470 -0.355 0.000 0.229 193 S C 1.991 176.724 174.600 0.221 0.000 1.021 193 S CA 1.491 59.909 58.200 0.364 0.000 0.974 193 S CB -1.324 62.056 63.200 0.301 0.000 0.800 193 S HN 0.266 nan 8.310 nan 0.000 0.484 194 C N 1.980 121.397 119.300 0.194 0.000 2.419 194 C HA 0.137 4.385 4.460 -0.355 0.000 0.281 194 C C 2.966 178.111 174.990 0.260 0.000 1.336 194 C CA 0.338 59.491 59.018 0.224 0.000 1.770 194 C CB -1.911 25.953 27.740 0.207 0.000 1.929 194 C HN 0.786 nan 8.230 nan 0.000 0.509 195 G N 0.541 109.413 108.800 0.120 0.000 2.422 195 G HA2 -0.086 3.662 3.960 -0.355 0.000 0.218 195 G HA3 -0.086 3.662 3.960 -0.355 0.000 0.218 195 G C 1.390 176.193 174.900 -0.160 0.000 1.140 195 G CA 0.566 45.637 45.100 -0.049 0.000 0.775 195 G HN 0.400 nan 8.290 nan 0.000 0.545 196 I N 0.928 121.418 120.570 -0.133 0.000 2.286 196 I HA -0.057 3.901 4.170 -0.355 0.000 0.245 196 I C 2.921 178.998 176.117 -0.067 0.000 1.104 196 I CA 0.571 61.752 61.300 -0.199 0.000 1.397 196 I CB -1.101 36.803 38.000 -0.160 0.000 1.072 196 I HN 0.011 nan 8.210 nan 0.000 0.417 197 V N 1.130 121.119 119.914 0.124 0.000 2.324 197 V HA -0.278 3.630 4.120 -0.355 0.000 0.250 197 V C 2.597 178.709 176.094 0.031 0.000 1.060 197 V CA 1.487 63.869 62.300 0.136 0.000 1.042 197 V CB -0.723 31.189 31.823 0.148 0.000 0.650 197 V HN 0.299 nan 8.190 nan 0.000 0.450 198 L N 0.259 121.484 121.223 0.002 0.000 2.012 198 L HA -0.176 3.952 4.340 -0.355 0.000 0.210 198 L C 2.532 179.275 176.870 -0.212 0.000 1.073 198 L CA 2.653 57.412 54.840 -0.135 0.000 0.748 198 L CB -1.268 40.586 42.059 -0.342 0.000 0.891 198 L HN 0.402 nan 8.230 nan 0.000 0.431 199 T N -0.036 114.363 114.554 -0.258 0.000 2.665 199 T HA -0.234 3.903 4.350 -0.355 0.000 0.268 199 T C 1.900 176.405 174.700 -0.324 0.000 1.035 199 T CA 1.591 63.481 62.100 -0.350 0.000 1.151 199 T CB -0.689 67.876 68.868 -0.506 0.000 0.862 199 T HN 0.528 nan 8.240 nan 0.000 0.438 200 A N 1.451 124.117 122.820 -0.256 0.000 1.902 200 A HA -0.042 4.065 4.320 -0.355 0.000 0.217 200 A C 2.389 179.876 177.584 -0.162 0.000 1.181 200 A CA 1.563 53.474 52.037 -0.210 0.000 0.623 200 A CB -0.692 18.236 19.000 -0.119 0.000 0.818 200 A HN 0.459 nan 8.150 nan 0.000 0.443 201 M N -0.858 118.680 119.600 -0.104 0.000 2.159 201 M HA -0.081 4.187 4.480 -0.355 0.000 0.263 201 M C 1.991 178.249 176.300 -0.071 0.000 1.063 201 M CA 1.343 56.612 55.300 -0.051 0.000 1.110 201 M CB -0.436 32.187 32.600 0.039 0.000 1.374 201 M HN 0.360 nan 8.290 nan 0.000 0.411 202 L N -1.045 120.103 121.223 -0.125 0.000 2.270 202 L HA 0.025 4.152 4.340 -0.355 0.000 0.210 202 L C 2.337 179.109 176.870 -0.164 0.000 1.104 202 L CA 0.579 55.335 54.840 -0.140 0.000 0.804 202 L CB -0.350 41.585 42.059 -0.206 0.000 0.937 202 L HN 0.232 nan 8.230 nan 0.000 0.450 203 A N -1.167 121.524 122.820 -0.216 0.000 2.259 203 A HA 0.418 4.525 4.320 -0.355 0.000 0.213 203 A C 1.608 179.060 177.584 -0.219 0.000 1.209 203 A CA 0.586 52.479 52.037 -0.240 0.000 0.910 203 A CB 0.257 19.043 19.000 -0.356 0.000 0.946 203 A HN 0.359 nan 8.150 nan 0.000 0.497 204 G N 0.346 109.021 108.800 -0.209 0.000 2.176 204 G HA2 -0.203 3.544 3.960 -0.355 0.000 0.252 204 G HA3 -0.203 3.544 3.960 -0.355 0.000 0.252 204 G C -0.201 174.568 174.900 -0.219 0.000 1.024 204 G CA 0.866 45.847 45.100 -0.197 0.000 0.755 204 G HN 1.399 nan 8.290 nan 0.000 0.507 205 E N -1.286 118.753 120.200 -0.267 0.000 2.388 205 E HA 0.606 4.744 4.350 -0.355 0.000 0.282 205 E C -0.546 175.823 176.600 -0.386 0.000 1.026 205 E CA -1.359 54.870 56.400 -0.285 0.000 0.820 205 E CB 0.777 30.315 29.700 -0.271 0.000 1.226 205 E HN 0.194 nan 8.360 nan 0.000 0.432 206 L N 2.693 123.688 121.223 -0.379 0.000 2.395 206 L HA 0.321 4.448 4.340 -0.355 0.000 0.269 206 L C -1.180 175.328 176.870 -0.602 0.000 1.133 206 L CA -1.775 52.752 54.840 -0.522 0.000 0.812 206 L CB 0.749 42.525 42.059 -0.473 0.000 1.125 206 L HN 0.646 nan 8.230 nan 0.000 0.452 207 P HA -0.092 nan 4.420 nan 0.000 0.216 207 P C -0.588 176.505 177.300 -0.346 0.000 1.153 207 P CA 1.281 63.858 63.100 -0.871 0.000 0.844 207 P CB 0.204 31.044 31.700 -1.433 0.000 0.787 208 W N -2.045 119.211 121.300 -0.074 0.000 3.018 208 W HA 0.480 4.928 4.660 -0.354 0.000 0.352 208 W C 0.320 176.812 176.519 -0.044 0.000 1.230 208 W CA -0.699 56.646 57.345 -0.001 0.000 1.162 208 W CB -0.389 29.143 29.460 0.121 0.000 1.483 208 W HN -0.416 nan 8.180 nan 0.000 0.584 209 D N 0.035 120.605 120.400 0.282 0.000 2.240 209 D HA -0.037 4.390 4.640 -0.355 0.000 0.206 209 D C 0.171 176.586 176.300 0.192 0.000 0.963 209 D CA 1.146 55.236 54.000 0.150 0.000 0.863 209 D CB 0.591 41.450 40.800 0.098 0.000 0.973 209 D HN 0.517 nan 8.370 nan 0.000 0.501 210 Q N -0.459 119.494 119.800 0.256 0.000 2.527 210 Q HA 0.313 4.440 4.340 -0.355 0.000 0.280 210 Q C -3.124 172.716 176.000 -0.266 0.000 0.977 210 Q CA -1.571 54.292 55.803 0.099 0.000 0.837 210 Q CB 2.301 31.028 28.738 -0.019 0.000 1.454 210 Q HN -0.263 nan 8.270 nan 0.000 0.387 211 P HA 0.054 nan 4.420 nan 0.000 0.238 211 P C -0.966 175.552 177.300 -1.304 0.000 1.794 211 P CA 0.246 62.411 63.100 -1.557 0.000 1.088 211 P CB 0.139 31.235 31.700 -1.007 0.000 1.923 212 S N 0.589 115.746 115.700 -0.904 0.000 2.546 212 S HA 0.324 4.581 4.470 -0.355 0.000 0.274 212 S C 0.292 174.919 174.600 0.044 0.000 1.121 212 S CA -0.634 57.379 58.200 -0.311 0.000 0.887 212 S CB 1.322 64.411 63.200 -0.184 0.000 1.094 212 S HN -0.076 nan 8.310 nan 0.000 0.474 213 D N 1.514 121.976 120.400 0.102 0.000 2.384 213 D HA -0.017 4.410 4.640 -0.355 0.000 0.222 213 D C 1.578 177.919 176.300 0.068 0.000 0.976 213 D CA 1.372 55.442 54.000 0.118 0.000 0.915 213 D CB 0.002 40.839 40.800 0.062 0.000 0.896 213 D HN 0.635 nan 8.370 nan 0.000 0.523 214 S N -1.195 114.528 115.700 0.038 0.000 2.605 214 S HA 0.070 4.327 4.470 -0.355 0.000 0.217 214 S C 0.541 175.167 174.600 0.043 0.000 0.958 214 S CA -0.731 57.486 58.200 0.028 0.000 0.919 214 S CB -0.113 63.091 63.200 0.007 0.000 0.780 214 S HN 0.263 nan 8.310 nan 0.000 0.507 215 C N 2.163 121.506 119.300 0.071 0.000 2.293 215 C HA 0.532 4.779 4.460 -0.355 0.000 0.323 215 C C 1.619 176.696 174.990 0.145 0.000 1.240 215 C CA -0.531 58.549 59.018 0.102 0.000 1.497 215 C CB 0.659 28.458 27.740 0.097 0.000 2.171 215 C HN 0.639 nan 8.230 nan 0.000 0.465 216 Q N 2.992 122.866 119.800 0.122 0.000 2.045 216 Q HA -0.202 3.925 4.340 -0.355 0.000 0.206 216 Q C 1.651 177.752 176.000 0.168 0.000 0.991 216 Q CA 2.605 58.479 55.803 0.119 0.000 0.851 216 Q CB 0.010 28.806 28.738 0.097 0.000 0.911 216 Q HN 0.883 nan 8.270 nan 0.000 0.418 217 E N -1.017 119.319 120.200 0.226 0.000 2.097 217 E HA -0.208 3.929 4.350 -0.355 0.000 0.196 217 E C 1.653 178.530 176.600 0.460 0.000 1.000 217 E CA 1.490 58.090 56.400 0.333 0.000 0.804 217 E CB -0.500 29.417 29.700 0.362 0.000 0.740 217 E HN 0.536 nan 8.360 nan 0.000 0.454 218 Y N 0.552 120.978 120.300 0.209 0.000 2.263 218 Y HA -0.110 4.226 4.550 -0.355 0.000 0.292 218 Y C 2.168 178.074 175.900 0.010 0.000 1.130 218 Y CA 1.349 59.406 58.100 -0.073 0.000 1.179 218 Y CB -0.135 38.067 38.460 -0.430 0.000 0.998 218 Y HN -0.056 nan 8.280 nan 0.000 0.532 219 S N 0.099 115.797 115.700 -0.003 0.000 2.368 219 S HA -0.169 4.088 4.470 -0.355 0.000 0.224 219 S C 1.538 176.094 174.600 -0.072 0.000 1.029 219 S CA 1.311 59.461 58.200 -0.083 0.000 0.988 219 S CB -0.332 62.872 63.200 0.006 0.000 0.838 219 S HN 0.522 nan 8.310 nan 0.000 0.462 220 D N 0.528 120.951 120.400 0.039 0.000 2.149 220 D HA -0.129 4.298 4.640 -0.355 0.000 0.198 220 D C 1.484 177.795 176.300 0.018 0.000 0.990 220 D CA 0.667 54.692 54.000 0.042 0.000 0.839 220 D CB -0.260 40.609 40.800 0.115 0.000 0.948 220 D HN 0.561 nan 8.370 nan 0.000 0.460 221 W N 2.156 123.373 121.300 -0.138 0.000 2.354 221 W HA -0.183 4.270 4.660 -0.345 0.000 0.315 221 W C 1.640 177.944 176.519 -0.358 0.000 1.206 221 W CA 0.891 58.069 57.345 -0.277 0.000 1.290 221 W CB 0.063 29.432 29.460 -0.152 0.000 1.152 221 W HN -0.079 nan 8.180 nan 0.000 0.489 222 K N 0.426 120.537 120.400 -0.481 0.000 2.281 222 K HA -0.176 3.931 4.320 -0.355 0.000 0.203 222 K C 1.241 177.603 176.600 -0.396 0.000 1.046 222 K CA 1.419 57.391 56.287 -0.525 0.000 0.938 222 K CB -0.361 31.892 32.500 -0.411 0.000 0.737 222 K HN 0.410 nan 8.250 nan 0.000 0.458 223 E N 0.762 120.782 120.200 -0.299 0.000 2.465 223 E HA 0.040 4.177 4.350 -0.355 0.000 0.191 223 E C -0.415 176.050 176.600 -0.226 0.000 1.053 223 E CA -0.125 56.150 56.400 -0.207 0.000 0.869 223 E CB 0.184 29.814 29.700 -0.116 0.000 0.977 223 E HN 0.133 nan 8.360 nan 0.000 0.483 224 K N 0.749 120.925 120.400 -0.372 0.000 3.160 224 K HA -0.203 3.905 4.320 -0.355 0.000 0.280 224 K C -0.503 175.959 176.600 -0.231 0.000 1.154 224 K CA 0.593 56.668 56.287 -0.353 0.000 0.822 224 K CB -1.255 31.106 32.500 -0.232 0.000 1.239 224 K HN 0.114 nan 8.250 nan 0.000 0.489 225 K N 1.415 121.663 120.400 -0.254 0.000 2.449 225 K HA 0.004 4.111 4.320 -0.355 0.000 0.237 225 K C 1.219 177.573 176.600 -0.409 0.000 1.265 225 K CA 0.645 56.656 56.287 -0.459 0.000 1.193 225 K CB -0.140 32.080 32.500 -0.466 0.000 1.515 225 K HN 0.273 nan 8.250 nan 0.000 0.259 226 T N -2.496 111.950 114.554 -0.181 0.000 3.160 226 T HA -0.112 4.025 4.350 -0.355 0.000 0.257 226 T C 1.393 176.184 174.700 0.152 0.000 1.147 226 T CA 0.273 62.417 62.100 0.073 0.000 1.064 226 T CB -0.446 68.515 68.868 0.155 0.000 0.949 226 T HN 0.537 nan 8.240 nan 0.000 0.526 227 Y N -0.420 119.985 120.300 0.175 0.000 2.490 227 Y HA 0.637 4.976 4.550 -0.352 0.000 0.281 227 Y C 0.408 176.392 175.900 0.140 0.000 1.174 227 Y CA -1.623 56.555 58.100 0.130 0.000 1.295 227 Y CB -0.513 37.995 38.460 0.081 0.000 1.062 227 Y HN 0.085 nan 8.280 nan 0.000 0.522 228 L N 1.774 122.994 121.223 -0.006 0.000 2.360 228 L HA 0.322 4.449 4.340 -0.355 0.000 0.271 228 L C -0.364 176.562 176.870 0.094 0.000 1.057 228 L CA -0.701 54.182 54.840 0.073 0.000 0.803 228 L CB 0.985 43.045 42.059 0.003 0.000 1.207 228 L HN 0.172 nan 8.230 nan 0.000 0.445 229 N N 3.635 122.325 118.700 -0.017 0.000 2.482 229 N HA 0.162 4.689 4.740 -0.355 0.000 0.260 229 N C -1.778 173.477 175.510 -0.425 0.000 1.236 229 N CA -0.659 52.281 53.050 -0.184 0.000 0.938 229 N CB 0.582 38.980 38.487 -0.149 0.000 1.128 229 N HN 0.482 nan 8.380 nan 0.000 0.448 230 P HA -0.032 nan 4.420 nan 0.000 0.240 230 P C 0.350 177.306 177.300 -0.573 0.000 1.190 230 P CA 0.643 63.320 63.100 -0.706 0.000 0.781 230 P CB 0.098 31.289 31.700 -0.848 0.000 0.931 231 W N 2.178 123.406 121.300 -0.120 0.000 2.305 231 W HA -0.148 4.296 4.660 -0.361 0.000 0.308 231 W C 2.352 178.854 176.519 -0.030 0.000 1.226 231 W CA 0.872 58.174 57.345 -0.072 0.000 1.253 231 W CB -1.264 28.209 29.460 0.021 0.000 1.146 231 W HN -0.056 nan 8.180 nan 0.000 0.507 232 K N 1.831 122.323 120.400 0.153 0.000 2.360 232 K HA -0.173 3.934 4.320 -0.355 0.000 0.201 232 K C 1.138 177.761 176.600 0.038 0.000 1.046 232 K CA 1.284 57.638 56.287 0.111 0.000 0.945 232 K CB -0.290 32.274 32.500 0.106 0.000 0.750 232 K HN 0.232 nan 8.250 nan 0.000 0.464 233 K N 0.407 120.791 120.400 -0.028 0.000 2.404 233 K HA 0.214 4.321 4.320 -0.355 0.000 0.194 233 K C 0.160 176.723 176.600 -0.062 0.000 1.023 233 K CA 0.040 56.293 56.287 -0.057 0.000 1.094 233 K CB 0.508 32.943 32.500 -0.108 0.000 0.841 233 K HN 0.125 nan 8.250 nan 0.000 0.523 234 I N 1.707 122.254 120.570 -0.038 0.000 2.378 234 I HA 0.060 4.017 4.170 -0.355 0.000 0.291 234 I C 0.241 176.342 176.117 -0.027 0.000 0.992 234 I CA -0.877 60.387 61.300 -0.059 0.000 1.154 234 I CB 1.260 39.219 38.000 -0.068 0.000 1.315 234 I HN 0.063 nan 8.210 nan 0.000 0.448 235 D N 4.217 124.585 120.400 -0.054 0.000 2.478 235 D HA -0.085 4.342 4.640 -0.355 0.000 0.234 235 D C 1.296 177.577 176.300 -0.031 0.000 1.154 235 D CA 0.333 54.318 54.000 -0.024 0.000 0.874 235 D CB 1.183 41.979 40.800 -0.006 0.000 1.198 235 D HN 0.712 nan 8.370 nan 0.000 0.455 236 S N 3.040 118.746 115.700 0.010 0.000 2.402 236 S HA -0.231 4.026 4.470 -0.355 0.000 0.233 236 S C 1.962 176.562 174.600 0.001 0.000 1.030 236 S CA 1.205 59.415 58.200 0.017 0.000 1.003 236 S CB -0.357 62.857 63.200 0.023 0.000 0.813 236 S HN 0.594 nan 8.310 nan 0.000 0.477 237 A N 3.415 126.241 122.820 0.010 0.000 1.841 237 A HA 0.066 4.174 4.320 -0.355 0.000 0.214 237 A C 0.554 178.068 177.584 -0.116 0.000 1.195 237 A CA 1.417 53.490 52.037 0.060 0.000 0.611 237 A CB -1.634 17.520 19.000 0.257 0.000 0.835 237 A HN 0.616 nan 8.150 nan 0.000 0.443 238 P HA -0.082 nan 4.420 nan 0.000 0.222 238 P C 1.562 178.631 177.300 -0.385 0.000 1.153 238 P CA 0.745 63.281 63.100 -0.940 0.000 0.798 238 P CB -0.095 30.535 31.700 -1.782 0.000 0.796 239 L N 0.689 121.812 121.223 -0.167 0.000 2.083 239 L HA -0.045 4.082 4.340 -0.355 0.000 0.209 239 L C 2.501 179.535 176.870 0.273 0.000 1.083 239 L CA 1.858 56.745 54.840 0.078 0.000 0.752 239 L CB -1.623 40.539 42.059 0.170 0.000 0.899 239 L HN -0.092 nan 8.230 nan 0.000 0.433 240 A N -0.820 122.072 122.820 0.119 0.000 1.972 240 A HA -0.196 3.911 4.320 -0.355 0.000 0.219 240 A C 2.219 179.885 177.584 0.137 0.000 1.169 240 A CA 1.868 53.956 52.037 0.084 0.000 0.635 240 A CB -0.885 18.121 19.000 0.010 0.000 0.810 240 A HN 0.493 nan 8.150 nan 0.000 0.446 241 L N -0.404 120.871 121.223 0.088 0.000 2.072 241 L HA -0.008 4.120 4.340 -0.355 0.000 0.205 241 L C 2.172 179.088 176.870 0.077 0.000 1.079 241 L CA 1.544 56.442 54.840 0.097 0.000 0.752 241 L CB -0.512 41.605 42.059 0.097 0.000 0.906 241 L HN 0.361 nan 8.230 nan 0.000 0.436 242 L N -0.886 120.349 121.223 0.019 0.000 2.127 242 L HA -0.253 3.874 4.340 -0.355 0.000 0.211 242 L C 2.475 179.405 176.870 0.101 0.000 1.089 242 L CA 1.267 56.094 54.840 -0.022 0.000 0.757 242 L CB -0.786 41.214 42.059 -0.098 0.000 0.899 242 L HN 0.395 nan 8.230 nan 0.000 0.434 243 H N -0.235 118.919 119.070 0.140 0.000 2.456 243 H HA -0.126 4.219 4.556 -0.353 0.000 0.296 243 H C 2.161 177.539 175.328 0.083 0.000 1.079 243 H CA 1.243 57.370 56.048 0.131 0.000 1.322 243 H CB 0.066 29.811 29.762 -0.028 0.000 1.388 243 H HN 0.229 nan 8.280 nan 0.000 0.538 244 K N -0.284 120.228 120.400 0.187 0.000 2.186 244 K HA 0.041 4.148 4.320 -0.355 0.000 0.202 244 K C 1.736 178.415 176.600 0.132 0.000 1.052 244 K CA 0.834 57.202 56.287 0.135 0.000 0.965 244 K CB 0.332 32.903 32.500 0.119 0.000 0.746 244 K HN 0.257 nan 8.250 nan 0.000 0.457 245 I N 0.820 121.457 120.570 0.111 0.000 2.400 245 I HA -0.124 3.833 4.170 -0.355 0.000 0.248 245 I C 0.898 177.035 176.117 0.033 0.000 1.109 245 I CA 0.684 62.036 61.300 0.086 0.000 1.425 245 I CB 0.159 38.187 38.000 0.046 0.000 1.094 245 I HN -0.000 nan 8.210 nan 0.000 0.425 246 L N 2.476 123.678 121.223 -0.035 0.000 2.583 246 L HA 0.202 4.329 4.340 -0.355 0.000 0.239 246 L C -0.647 176.414 176.870 0.320 0.000 1.347 246 L CA -0.293 54.439 54.840 -0.180 0.000 1.246 246 L CB -0.271 41.623 42.059 -0.275 0.000 1.496 246 L HN -0.054 nan 8.230 nan 0.000 0.413 247 V N 0.473 120.621 119.914 0.390 0.000 2.398 247 V HA 0.070 3.977 4.120 -0.355 0.000 0.286 247 V C 1.247 177.635 176.094 0.490 0.000 1.026 247 V CA -0.408 62.105 62.300 0.355 0.000 0.868 247 V CB 1.936 33.888 31.823 0.214 0.000 0.982 247 V HN 0.546 nan 8.190 nan 0.000 0.443 248 E N 4.191 124.615 120.200 0.374 0.000 2.058 248 E HA -0.208 3.929 4.350 -0.355 0.000 0.194 248 E C 1.196 177.869 176.600 0.122 0.000 0.997 248 E CA 0.899 57.449 56.400 0.250 0.000 0.801 248 E CB 0.078 29.881 29.700 0.172 0.000 0.746 248 E HN 0.721 nan 8.360 nan 0.000 0.450 249 N N 1.350 120.114 118.700 0.108 0.000 2.400 249 N HA -0.007 4.520 4.740 -0.355 0.000 0.267 249 N C -1.817 173.752 175.510 0.099 0.000 1.208 249 N CA -1.159 51.936 53.050 0.075 0.000 0.951 249 N CB 1.252 39.775 38.487 0.059 0.000 1.227 249 N HN 0.146 nan 8.380 nan 0.000 0.488 250 P HA -0.077 nan 4.420 nan 0.000 0.223 250 P C 0.732 178.099 177.300 0.112 0.000 1.144 250 P CA 0.870 64.031 63.100 0.103 0.000 0.783 250 P CB 0.459 32.199 31.700 0.066 0.000 0.771 251 S N -0.273 115.487 115.700 0.099 0.000 2.446 251 S HA 0.141 4.398 4.470 -0.355 0.000 0.225 251 S C 1.951 176.593 174.600 0.071 0.000 1.016 251 S CA 0.784 59.037 58.200 0.088 0.000 0.943 251 S CB -0.271 62.978 63.200 0.080 0.000 0.786 251 S HN 0.232 nan 8.310 nan 0.000 0.508 252 A N 0.830 123.696 122.820 0.076 0.000 2.348 252 A HA 0.353 4.460 4.320 -0.355 0.000 0.224 252 A C 0.832 178.469 177.584 0.089 0.000 1.227 252 A CA -0.265 51.814 52.037 0.069 0.000 0.885 252 A CB 0.038 19.073 19.000 0.059 0.000 0.933 252 A HN 0.272 nan 8.150 nan 0.000 0.506 253 R N 0.327 120.895 120.500 0.113 0.000 2.490 253 R HA 0.414 4.541 4.340 -0.355 0.000 0.280 253 R C 0.022 176.391 176.300 0.114 0.000 1.077 253 R CA -0.387 55.798 56.100 0.142 0.000 1.065 253 R CB 0.362 30.776 30.300 0.190 0.000 1.003 253 R HN 0.444 nan 8.270 nan 0.000 0.470 254 I N 3.643 124.283 120.570 0.116 0.000 2.710 254 I HA -0.015 3.942 4.170 -0.355 0.000 0.286 254 I C 0.253 176.428 176.117 0.097 0.000 1.181 254 I CA 0.326 61.684 61.300 0.097 0.000 1.430 254 I CB 0.753 38.813 38.000 0.101 0.000 1.367 254 I HN 0.827 nan 8.210 nan 0.000 0.577 255 T N 4.405 119.003 114.554 0.073 0.000 2.824 255 T HA 0.337 4.474 4.350 -0.355 0.000 0.277 255 T C 1.340 176.077 174.700 0.060 0.000 0.975 255 T CA -0.647 61.495 62.100 0.071 0.000 0.966 255 T CB 1.347 70.245 68.868 0.051 0.000 1.054 255 T HN 0.556 nan 8.240 nan 0.000 0.533 256 I N 0.812 121.420 120.570 0.064 0.000 2.315 256 I HA -0.013 3.944 4.170 -0.355 0.000 0.248 256 I C -0.742 175.362 176.117 -0.021 0.000 1.117 256 I CA 0.607 61.918 61.300 0.018 0.000 1.404 256 I CB -1.217 36.801 38.000 0.030 0.000 1.071 256 I HN 0.501 nan 8.210 nan 0.000 0.419 257 P HA -0.151 nan 4.420 nan 0.000 0.219 257 P C 0.962 178.256 177.300 -0.010 0.000 1.146 257 P CA 1.422 64.522 63.100 0.000 0.000 0.808 257 P CB 0.001 31.713 31.700 0.020 0.000 0.779 258 D N -1.484 118.917 120.400 0.002 0.000 2.289 258 D HA 0.050 4.477 4.640 -0.355 0.000 0.207 258 D C 1.924 178.222 176.300 -0.003 0.000 0.966 258 D CA 0.528 54.536 54.000 0.012 0.000 0.868 258 D CB -0.162 40.659 40.800 0.034 0.000 0.943 258 D HN 0.194 nan 8.370 nan 0.000 0.514 259 I N 1.017 121.561 120.570 -0.044 0.000 2.286 259 I HA -0.204 3.754 4.170 -0.355 0.000 0.245 259 I C 2.043 177.960 176.117 -0.332 0.000 1.104 259 I CA 0.942 62.185 61.300 -0.094 0.000 1.397 259 I CB 0.001 37.954 38.000 -0.078 0.000 1.072 259 I HN -0.126 nan 8.210 nan 0.000 0.417 260 K N 0.852 121.012 120.400 -0.400 0.000 2.360 260 K HA -0.151 3.956 4.320 -0.355 0.000 0.201 260 K C 1.577 178.171 176.600 -0.010 0.000 1.046 260 K CA 0.964 57.033 56.287 -0.363 0.000 0.945 260 K CB -0.088 32.332 32.500 -0.134 0.000 0.750 260 K HN 0.315 nan 8.250 nan 0.000 0.464 261 K N 1.000 121.403 120.400 0.004 0.000 2.404 261 K HA 0.006 4.113 4.320 -0.355 0.000 0.194 261 K C 0.226 176.892 176.600 0.109 0.000 1.023 261 K CA -0.055 56.271 56.287 0.065 0.000 1.094 261 K CB 0.246 32.773 32.500 0.046 0.000 0.841 261 K HN 0.170 nan 8.250 nan 0.000 0.523 262 D N 1.811 122.298 120.400 0.145 0.000 2.382 262 D HA -0.035 4.393 4.640 -0.355 0.000 0.245 262 D C 1.233 177.692 176.300 0.266 0.000 1.120 262 D CA -0.038 54.090 54.000 0.215 0.000 0.890 262 D CB 1.024 41.989 40.800 0.275 0.000 1.201 262 D HN 0.090 nan 8.370 nan 0.000 0.433 263 R N 3.679 124.311 120.500 0.221 0.000 2.080 263 R HA -0.211 3.917 4.340 -0.355 0.000 0.236 263 R C 2.031 178.467 176.300 0.227 0.000 1.137 263 R CA 1.067 57.282 56.100 0.192 0.000 0.943 263 R CB -1.325 29.072 30.300 0.161 0.000 0.846 263 R HN 0.642 nan 8.270 nan 0.000 0.431 264 W N 1.293 122.673 121.300 0.134 0.000 2.363 264 W HA -0.233 4.208 4.660 -0.366 0.000 0.296 264 W C 2.176 178.797 176.519 0.170 0.000 1.212 264 W CA 1.512 58.926 57.345 0.115 0.000 1.260 264 W CB -0.531 28.979 29.460 0.082 0.000 1.131 264 W HN 0.199 nan 8.180 nan 0.000 0.530 265 Y N 1.369 121.757 120.300 0.148 0.000 2.181 265 Y HA -0.217 4.114 4.550 -0.364 0.000 0.288 265 Y C 1.992 177.911 175.900 0.032 0.000 1.146 265 Y CA 2.347 60.511 58.100 0.107 0.000 1.164 265 Y CB -0.614 38.035 38.460 0.316 0.000 0.982 265 Y HN -0.102 nan 8.280 nan 0.000 0.515 266 N N 0.722 119.498 118.700 0.127 0.000 2.322 266 N HA -0.021 4.506 4.740 -0.355 0.000 0.194 266 N C -0.197 175.276 175.510 -0.061 0.000 1.126 266 N CA 0.165 53.227 53.050 0.020 0.000 0.845 266 N CB 0.047 38.587 38.487 0.089 0.000 0.976 266 N HN 0.282 nan 8.380 nan 0.000 0.475 267 K N 2.341 122.662 120.400 -0.133 0.000 2.349 267 K HA 0.208 4.315 4.320 -0.355 0.000 0.288 267 K C -2.637 173.868 176.600 -0.159 0.000 1.058 267 K CA -1.429 54.778 56.287 -0.133 0.000 0.953 267 K CB 0.813 33.224 32.500 -0.148 0.000 0.997 267 K HN -0.214 nan 8.250 nan 0.000 0.477 268 P HA 0.090 nan 4.420 nan 0.000 0.274 268 P C -0.868 176.383 177.300 -0.080 0.000 1.291 268 P CA 0.136 63.184 63.100 -0.085 0.000 0.815 268 P CB 0.485 32.152 31.700 -0.055 0.000 0.897 269 L N 0.000 121.162 121.223 -0.101 0.000 2.949 269 L HA 0.000 4.127 4.340 -0.355 0.000 0.249 269 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 269 L CB 0.000 41.999 42.059 -0.101 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502