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 1v0n_1_A DATA FIRST_RESID 1 DATA SEQUENCE AESTLGAAAA QSGRYFGTAI ASGRLSDSTY TSIAGREFNM VTAENEMKID DATA SEQUENCE ATEPQRGQFN FSSADRVYNW AVQNGKQVRG HTLAWHSQQP GWMQSLSGSA DATA SEQUENCE LRQAMIDHIN GVMAHYKGKI VQWDVVNEAF ADGSSGARRD SNLQRSGNDW DATA SEQUENCE IEVAFRTARA ADPSAKLcYN DYNVENWTWA KTQAMYNMVR DFKQRGVPID DATA SEQUENCE cVGFQSHFNS GSPYNSNFRT TLQNFAALGV DVAITELDIQ GAPASTYANV DATA SEQUENCE TNDCLAVSRC LGITVWGVRD SDSWRSEQTP LLFNNDGSKK AAYTAVLDAL DATA SEQUENCE NG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 E N 0.352 120.536 120.200 -0.026 0.000 2.299 2 E HA 0.560 4.923 4.350 0.022 0.000 0.265 2 E C 0.618 177.203 176.600 -0.025 0.000 0.911 2 E CA -0.032 56.354 56.400 -0.023 0.000 0.789 2 E CB 1.873 31.559 29.700 -0.024 0.000 1.246 2 E HN 0.818 nan 8.360 nan 0.000 0.427 3 S N -1.086 114.606 115.700 -0.013 0.000 2.556 3 S HA 0.055 4.538 4.470 0.022 0.000 0.216 3 S C 0.731 175.348 174.600 0.029 0.000 0.970 3 S CA 0.007 58.210 58.200 0.006 0.000 0.912 3 S CB -0.159 63.044 63.200 0.005 0.000 0.790 3 S HN 0.516 nan 8.310 nan 0.000 0.504 4 T N -1.399 113.153 114.554 -0.003 0.000 2.916 4 T HA 0.644 5.007 4.350 0.022 0.000 0.292 4 T C 0.843 175.485 174.700 -0.097 0.000 1.055 4 T CA -0.957 61.139 62.100 -0.008 0.000 1.009 4 T CB 1.211 70.063 68.868 -0.026 0.000 1.118 4 T HN 0.016 nan 8.240 nan 0.000 0.497 5 L N 1.265 122.373 121.223 -0.191 0.000 2.017 5 L HA 0.116 4.469 4.340 0.022 0.000 0.208 5 L C 2.988 179.790 176.870 -0.113 0.000 1.073 5 L CA 1.815 56.440 54.840 -0.359 0.000 0.745 5 L CB -1.028 40.603 42.059 -0.714 0.000 0.894 5 L HN 0.981 nan 8.230 nan 0.000 0.432 6 G N -0.386 108.418 108.800 0.006 0.000 2.421 6 G HA2 -0.246 3.727 3.960 0.022 0.000 0.216 6 G HA3 -0.246 3.727 3.960 0.022 0.000 0.216 6 G C 1.771 176.721 174.900 0.084 0.000 1.171 6 G CA 0.838 46.025 45.100 0.144 0.000 0.775 6 G HN 0.462 nan 8.290 nan 0.000 0.543 7 A N 1.102 123.937 122.820 0.025 0.000 1.933 7 A HA 0.286 4.619 4.320 0.022 0.000 0.218 7 A C 2.811 180.399 177.584 0.007 0.000 1.175 7 A CA 2.209 54.255 52.037 0.015 0.000 0.628 7 A CB -0.752 18.247 19.000 -0.003 0.000 0.814 7 A HN 0.780 nan 8.150 nan 0.000 0.444 8 A N -0.034 122.774 122.820 -0.020 0.000 1.877 8 A HA 0.140 4.474 4.320 0.022 0.000 0.216 8 A C 2.515 180.099 177.584 -0.000 0.000 1.186 8 A CA 2.144 54.162 52.037 -0.032 0.000 0.620 8 A CB -1.056 17.892 19.000 -0.087 0.000 0.822 8 A HN 1.075 nan 8.150 nan 0.000 0.443 9 A N -0.192 122.651 122.820 0.040 0.000 1.933 9 A HA 0.159 4.492 4.320 0.022 0.000 0.218 9 A C 2.453 180.075 177.584 0.063 0.000 1.175 9 A CA 2.016 54.102 52.037 0.081 0.000 0.628 9 A CB -0.951 18.163 19.000 0.190 0.000 0.814 9 A HN 1.113 nan 8.150 nan 0.000 0.444 10 A N -1.053 121.808 122.820 0.068 0.000 2.019 10 A HA -0.153 4.181 4.320 0.022 0.000 0.219 10 A C 2.009 179.613 177.584 0.034 0.000 1.164 10 A CA 1.399 53.472 52.037 0.060 0.000 0.644 10 A CB -0.399 18.637 19.000 0.060 0.000 0.805 10 A HN 0.549 nan 8.150 nan 0.000 0.449 11 Q N 0.140 119.953 119.800 0.021 0.000 2.291 11 Q HA -0.105 4.248 4.340 0.022 0.000 0.205 11 Q C 1.855 177.860 176.000 0.009 0.000 0.970 11 Q CA 1.598 57.407 55.803 0.010 0.000 0.876 11 Q CB -0.295 28.444 28.738 0.001 0.000 0.935 11 Q HN 0.801 nan 8.270 nan 0.000 0.455 12 S N -1.866 113.840 115.700 0.010 0.000 2.568 12 S HA 0.365 4.848 4.470 0.022 0.000 0.232 12 S C 1.129 175.734 174.600 0.008 0.000 0.975 12 S CA 0.312 58.515 58.200 0.004 0.000 0.949 12 S CB 0.729 63.927 63.200 -0.003 0.000 0.829 12 S HN 0.398 nan 8.310 nan 0.000 0.479 13 G N 1.232 110.045 108.800 0.020 0.000 2.136 13 G HA2 -0.235 3.738 3.960 0.022 0.000 0.242 13 G HA3 -0.235 3.738 3.960 0.022 0.000 0.242 13 G C 0.035 174.957 174.900 0.037 0.000 0.989 13 G CA -0.078 45.040 45.100 0.030 0.000 0.682 13 G HN 0.612 nan 8.290 nan 0.000 0.522 14 R N -0.971 119.545 120.500 0.027 0.000 2.856 14 R HA 0.699 5.052 4.340 0.022 0.000 0.258 14 R C 0.078 176.423 176.300 0.076 0.000 1.066 14 R CA -0.768 55.322 56.100 -0.016 0.000 1.045 14 R CB 0.900 31.151 30.300 -0.082 0.000 1.178 14 R HN 0.444 nan 8.270 nan 0.000 0.499 15 Y N -1.265 119.081 120.300 0.077 0.000 2.567 15 Y HA 0.669 5.231 4.550 0.021 0.000 0.333 15 Y C -1.091 174.904 175.900 0.158 0.000 1.106 15 Y CA -1.616 56.548 58.100 0.108 0.000 1.157 15 Y CB 0.948 39.449 38.460 0.069 0.000 1.277 15 Y HN 0.404 nan 8.280 nan 0.000 0.490 16 F N 1.573 121.743 119.950 0.367 0.000 2.539 16 F HA 0.756 5.295 4.527 0.020 0.000 0.328 16 F C 0.031 176.156 175.800 0.543 0.000 1.148 16 F CA -0.791 57.431 58.000 0.371 0.000 0.940 16 F CB 1.479 40.619 39.000 0.234 0.000 1.194 16 F HN 0.936 nan 8.300 nan 0.000 0.438 17 G N 2.079 111.093 108.800 0.357 0.000 2.644 17 G HA2 0.617 4.591 3.960 0.022 0.000 0.307 17 G HA3 0.617 4.591 3.960 0.022 0.000 0.307 17 G C -1.352 173.430 174.900 -0.197 0.000 1.250 17 G CA -0.679 44.542 45.100 0.202 0.000 0.996 17 G HN 0.602 nan 8.290 nan 0.000 0.489 18 T N -1.720 112.533 114.554 -0.502 0.000 2.841 18 T HA 0.643 5.006 4.350 0.022 0.000 0.296 18 T C -0.559 173.882 174.700 -0.432 0.000 1.166 18 T CA 0.125 61.822 62.100 -0.671 0.000 1.007 18 T CB 1.386 69.445 68.868 -1.347 0.000 1.253 18 T HN 1.153 nan 8.240 nan 0.000 0.511 19 A N 2.838 125.348 122.820 -0.515 0.000 2.328 19 A HA 0.684 5.018 4.320 0.022 0.000 0.284 19 A C -0.428 176.869 177.584 -0.478 0.000 1.160 19 A CA -0.472 51.152 52.037 -0.688 0.000 0.818 19 A CB -0.031 18.086 19.000 -1.471 0.000 1.087 19 A HN 0.647 nan 8.150 nan 0.000 0.504 20 I N 1.662 122.022 120.570 -0.349 0.000 2.474 20 I HA 0.503 4.686 4.170 0.022 0.000 0.294 20 I C 0.427 176.443 176.117 -0.167 0.000 1.005 20 I CA -0.319 60.849 61.300 -0.220 0.000 1.113 20 I CB 1.446 39.288 38.000 -0.264 0.000 1.289 20 I HN 0.707 nan 8.210 nan 0.000 0.436 21 A N 4.036 126.796 122.820 -0.099 0.000 2.271 21 A HA 0.476 4.809 4.320 0.022 0.000 0.317 21 A C 1.024 178.522 177.584 -0.143 0.000 1.245 21 A CA -0.243 51.712 52.037 -0.137 0.000 0.857 21 A CB 0.748 19.637 19.000 -0.185 0.000 1.175 21 A HN 0.837 nan 8.150 nan 0.000 0.512 22 S N 2.608 118.253 115.700 -0.091 0.000 2.383 22 S HA -0.128 4.355 4.470 0.022 0.000 0.229 22 S C 1.757 176.302 174.600 -0.092 0.000 1.030 22 S CA 1.607 59.765 58.200 -0.071 0.000 1.002 22 S CB -0.631 62.568 63.200 -0.001 0.000 0.829 22 S HN 1.207 nan 8.310 nan 0.000 0.467 23 G N 0.801 109.540 108.800 -0.101 0.000 2.559 23 G HA2 -0.053 3.920 3.960 0.022 0.000 0.216 23 G HA3 -0.053 3.920 3.960 0.022 0.000 0.216 23 G C 1.525 176.328 174.900 -0.162 0.000 1.126 23 G CA 0.120 45.158 45.100 -0.103 0.000 0.778 23 G HN 0.530 nan 8.290 nan 0.000 0.543 24 R N -0.485 119.856 120.500 -0.266 0.000 2.334 24 R HA 0.364 4.717 4.340 0.022 0.000 0.216 24 R C 1.631 177.766 176.300 -0.276 0.000 0.905 24 R CA -0.237 55.614 56.100 -0.416 0.000 1.064 24 R CB -0.037 29.697 30.300 -0.943 0.000 1.046 24 R HN 0.289 nan 8.270 nan 0.000 0.508 25 L N -0.164 120.958 121.223 -0.168 0.000 2.622 25 L HA 0.016 4.370 4.340 0.022 0.000 0.233 25 L C 1.023 177.880 176.870 -0.023 0.000 1.156 25 L CA 0.660 55.429 54.840 -0.118 0.000 0.866 25 L CB 0.202 42.164 42.059 -0.161 0.000 0.980 25 L HN 0.083 nan 8.230 nan 0.000 0.448 26 S N -1.588 114.091 115.700 -0.034 0.000 2.556 26 S HA 0.019 4.502 4.470 0.022 0.000 0.216 26 S C 0.421 175.019 174.600 -0.003 0.000 0.970 26 S CA -0.181 58.017 58.200 -0.004 0.000 0.912 26 S CB -0.101 63.094 63.200 -0.009 0.000 0.790 26 S HN 0.275 nan 8.310 nan 0.000 0.504 27 D N 1.254 121.646 120.400 -0.014 0.000 2.380 27 D HA 0.296 4.949 4.640 0.022 0.000 0.230 27 D C 0.662 177.005 176.300 0.072 0.000 1.154 27 D CA -0.027 53.974 54.000 0.002 0.000 0.859 27 D CB 1.217 41.975 40.800 -0.069 0.000 1.045 27 D HN -0.078 nan 8.370 nan 0.000 0.495 28 S N 2.070 117.803 115.700 0.055 0.000 2.382 28 S HA -0.129 4.354 4.470 0.022 0.000 0.228 28 S C 1.827 176.465 174.600 0.065 0.000 1.027 28 S CA 1.243 59.481 58.200 0.064 0.000 0.991 28 S CB 0.063 63.288 63.200 0.041 0.000 0.823 28 S HN 0.609 nan 8.310 nan 0.000 0.469 29 T N 0.822 115.409 114.554 0.056 0.000 2.737 29 T HA -0.108 4.255 4.350 0.022 0.000 0.265 29 T C 1.541 176.273 174.700 0.053 0.000 1.038 29 T CA 1.398 63.520 62.100 0.037 0.000 1.144 29 T CB -0.495 68.392 68.868 0.030 0.000 0.866 29 T HN 0.484 nan 8.240 nan 0.000 0.434 30 Y N 2.482 122.746 120.300 -0.059 0.000 2.097 30 Y HA -0.255 4.306 4.550 0.019 0.000 0.282 30 Y C 2.847 178.715 175.900 -0.054 0.000 1.152 30 Y CA 2.136 60.187 58.100 -0.082 0.000 1.136 30 Y CB -0.811 37.585 38.460 -0.107 0.000 0.975 30 Y HN 0.346 nan 8.280 nan 0.000 0.498 31 T N -2.504 112.123 114.554 0.122 0.000 2.821 31 T HA -0.158 4.205 4.350 0.022 0.000 0.267 31 T C 2.090 176.901 174.700 0.185 0.000 1.046 31 T CA 1.415 63.599 62.100 0.141 0.000 1.139 31 T CB -1.037 67.989 68.868 0.263 0.000 0.871 31 T HN 0.479 nan 8.240 nan 0.000 0.454 32 S N 1.947 117.701 115.700 0.089 0.000 2.371 32 S HA 0.004 4.487 4.470 0.022 0.000 0.224 32 S C 2.103 176.690 174.600 -0.022 0.000 1.029 32 S CA 0.584 58.811 58.200 0.045 0.000 0.978 32 S CB -0.641 62.571 63.200 0.020 0.000 0.833 32 S HN 0.386 nan 8.310 nan 0.000 0.466 33 I N 3.008 123.516 120.570 -0.103 0.000 2.202 33 I HA -0.033 4.150 4.170 0.022 0.000 0.242 33 I C 3.096 179.115 176.117 -0.164 0.000 1.091 33 I CA 1.317 62.475 61.300 -0.236 0.000 1.368 33 I CB -1.984 35.743 38.000 -0.455 0.000 1.058 33 I HN 0.431 nan 8.210 nan 0.000 0.410 34 A N 1.113 123.888 122.820 -0.075 0.000 1.933 34 A HA -0.073 4.260 4.320 0.022 0.000 0.218 34 A C 2.507 180.300 177.584 0.349 0.000 1.175 34 A CA 1.777 53.936 52.037 0.203 0.000 0.628 34 A CB -1.316 17.630 19.000 -0.090 0.000 0.814 34 A HN 0.433 nan 8.150 nan 0.000 0.444 35 G N -0.525 108.452 108.800 0.294 0.000 2.446 35 G HA2 -0.276 3.697 3.960 0.022 0.000 0.217 35 G HA3 -0.276 3.697 3.960 0.022 0.000 0.217 35 G C 1.760 176.672 174.900 0.020 0.000 1.168 35 G CA 1.082 46.258 45.100 0.127 0.000 0.771 35 G HN 0.566 nan 8.290 nan 0.000 0.551 36 R N 0.071 120.564 120.500 -0.012 0.000 2.075 36 R HA -0.029 4.325 4.340 0.022 0.000 0.232 36 R C 2.186 178.436 176.300 -0.084 0.000 1.126 36 R CA 1.433 57.501 56.100 -0.053 0.000 0.963 36 R CB -0.062 30.196 30.300 -0.070 0.000 0.858 36 R HN 0.238 nan 8.270 nan 0.000 0.435 37 E N -0.758 119.333 120.200 -0.181 0.000 2.340 37 E HA 0.049 4.412 4.350 0.022 0.000 0.194 37 E C -0.338 175.982 176.600 -0.466 0.000 0.996 37 E CA 0.388 56.552 56.400 -0.393 0.000 0.869 37 E CB 0.375 29.678 29.700 -0.661 0.000 0.835 37 E HN 0.111 nan 8.360 nan 0.000 0.493 38 F N 1.560 121.596 119.950 0.145 0.000 2.522 38 F HA 0.230 4.769 4.527 0.019 0.000 0.324 38 F C 0.974 176.845 175.800 0.117 0.000 1.077 38 F CA -1.154 56.960 58.000 0.189 0.000 0.944 38 F CB 1.047 40.163 39.000 0.193 0.000 1.175 38 F HN -0.180 nan 8.300 nan 0.000 0.468 39 N N 1.011 119.902 118.700 0.318 0.000 2.235 39 N HA 0.322 5.075 4.740 0.022 0.000 0.231 39 N C -0.697 174.871 175.510 0.097 0.000 1.177 39 N CA -0.055 53.094 53.050 0.165 0.000 0.874 39 N CB 0.733 39.301 38.487 0.134 0.000 1.097 39 N HN 0.585 nan 8.380 nan 0.000 0.518 40 M N 0.251 119.915 119.600 0.107 0.000 2.421 40 M HA 0.549 5.042 4.480 0.022 0.000 0.287 40 M C -2.218 174.053 176.300 -0.048 0.000 1.183 40 M CA -0.693 54.554 55.300 -0.088 0.000 0.916 40 M CB 2.446 34.837 32.600 -0.349 0.000 1.701 40 M HN -0.169 nan 8.290 nan 0.000 0.470 41 V N 2.757 122.611 119.914 -0.099 0.000 2.709 41 V HA 0.768 4.902 4.120 0.022 0.000 0.308 41 V C -0.695 175.323 176.094 -0.127 0.000 1.062 41 V CA -0.546 61.706 62.300 -0.081 0.000 0.901 41 V CB 2.491 34.330 31.823 0.026 0.000 1.003 41 V HN 0.904 nan 8.190 nan 0.000 0.425 42 T N 3.378 117.846 114.554 -0.142 0.000 2.829 42 T HA 0.659 5.022 4.350 0.022 0.000 0.280 42 T C 0.090 174.708 174.700 -0.136 0.000 0.999 42 T CA -0.271 61.760 62.100 -0.116 0.000 0.983 42 T CB 1.675 70.519 68.868 -0.040 0.000 0.968 42 T HN 0.956 nan 8.240 nan 0.000 0.446 43 A N 1.919 124.703 122.820 -0.059 0.000 2.454 43 A HA 0.233 4.567 4.320 0.022 0.000 0.260 43 A C 1.351 178.915 177.584 -0.035 0.000 1.106 43 A CA -0.309 51.709 52.037 -0.033 0.000 0.780 43 A CB -0.025 19.006 19.000 0.053 0.000 1.044 43 A HN 1.059 nan 8.150 nan 0.000 0.498 44 E N 1.873 121.978 120.200 -0.159 0.000 2.106 44 E HA -0.156 4.207 4.350 0.022 0.000 0.192 44 E C 0.697 177.363 176.600 0.110 0.000 0.984 44 E CA 1.561 57.833 56.400 -0.213 0.000 0.806 44 E CB 0.096 29.586 29.700 -0.350 0.000 0.750 44 E HN 0.811 nan 8.360 nan 0.000 0.458 45 N N -1.137 117.629 118.700 0.109 0.000 2.066 45 N HA -0.011 4.742 4.740 0.022 0.000 0.232 45 N C 0.804 176.417 175.510 0.172 0.000 1.316 45 N CA 0.175 53.327 53.050 0.170 0.000 0.847 45 N CB 0.429 38.988 38.487 0.120 0.000 1.165 45 N HN -0.021 nan 8.380 nan 0.000 0.471 46 E N 0.736 121.024 120.200 0.147 0.000 2.347 46 E HA 0.144 4.507 4.350 0.022 0.000 0.196 46 E C 1.215 177.956 176.600 0.234 0.000 1.008 46 E CA 0.797 57.296 56.400 0.165 0.000 0.852 46 E CB 0.048 29.837 29.700 0.147 0.000 0.783 46 E HN 0.307 nan 8.360 nan 0.000 0.505 47 M N 0.082 119.837 119.600 0.257 0.000 2.383 47 M HA 0.147 4.640 4.480 0.022 0.000 0.247 47 M C 0.014 176.527 176.300 0.355 0.000 1.117 47 M CA -0.009 55.498 55.300 0.344 0.000 0.995 47 M CB 0.460 33.245 32.600 0.308 0.000 1.480 47 M HN -0.149 nan 8.290 nan 0.000 0.485 48 K N 0.463 121.031 120.400 0.281 0.000 2.132 48 K HA 0.236 4.569 4.320 0.022 0.000 0.240 48 K C 1.056 177.794 176.600 0.231 0.000 1.036 48 K CA -0.221 56.217 56.287 0.251 0.000 0.888 48 K CB 1.144 33.797 32.500 0.255 0.000 1.071 48 K HN 0.061 nan 8.250 nan 0.000 0.502 49 I N 1.141 121.782 120.570 0.118 0.000 2.252 49 I HA -0.280 3.903 4.170 0.022 0.000 0.245 49 I C 1.974 178.064 176.117 -0.044 0.000 1.102 49 I CA 1.294 62.544 61.300 -0.085 0.000 1.385 49 I CB -0.457 37.313 38.000 -0.382 0.000 1.064 49 I HN 0.719 nan 8.210 nan 0.000 0.414 50 D N 1.878 122.243 120.400 -0.058 0.000 2.144 50 D HA -0.176 4.477 4.640 0.022 0.000 0.199 50 D C 2.042 178.361 176.300 0.031 0.000 0.984 50 D CA 1.575 55.545 54.000 -0.050 0.000 0.834 50 D CB -0.450 40.299 40.800 -0.085 0.000 0.955 50 D HN 0.321 nan 8.370 nan 0.000 0.465 51 A N 0.527 123.391 122.820 0.072 0.000 1.898 51 A HA -0.089 4.245 4.320 0.022 0.000 0.216 51 A C 2.407 180.038 177.584 0.078 0.000 1.181 51 A CA 2.629 54.717 52.037 0.085 0.000 0.620 51 A CB -1.053 18.020 19.000 0.121 0.000 0.819 51 A HN 0.481 nan 8.150 nan 0.000 0.442 52 T N -3.211 111.427 114.554 0.141 0.000 3.035 52 T HA 0.100 4.463 4.350 0.022 0.000 0.259 52 T C 0.781 175.498 174.700 0.029 0.000 1.078 52 T CA 1.072 63.224 62.100 0.086 0.000 1.132 52 T CB 0.018 69.078 68.868 0.320 0.000 0.900 52 T HN 0.450 nan 8.240 nan 0.000 0.480 53 E N 1.571 121.844 120.200 0.121 0.000 3.374 53 E HA 0.282 4.645 4.350 0.022 0.000 0.223 53 E C -2.338 174.357 176.600 0.159 0.000 1.210 53 E CA -2.121 54.261 56.400 -0.031 0.000 0.987 53 E CB 1.383 31.130 29.700 0.079 0.000 1.322 53 E HN 0.162 nan 8.360 nan 0.000 0.404 54 P HA -0.113 nan 4.420 nan 0.000 0.220 54 P C -0.347 177.093 177.300 0.234 0.000 1.148 54 P CA 1.049 64.231 63.100 0.136 0.000 0.803 54 P CB 0.293 32.011 31.700 0.030 0.000 0.782 55 Q N -1.176 118.616 119.800 -0.013 0.000 2.394 55 Q HA 0.348 4.702 4.340 0.022 0.000 0.273 55 Q C -0.323 175.183 176.000 -0.823 0.000 1.089 55 Q CA -1.099 54.504 55.803 -0.334 0.000 0.812 55 Q CB 2.324 30.918 28.738 -0.240 0.000 1.353 55 Q HN -0.119 nan 8.270 nan 0.000 0.438 56 R N 0.260 119.821 120.500 -1.564 0.000 2.502 56 R HA 0.123 4.476 4.340 0.022 0.000 0.292 56 R C 0.729 176.546 176.300 -0.804 0.000 0.998 56 R CA 1.734 56.843 56.100 -1.651 0.000 1.056 56 R CB -0.233 29.110 30.300 -1.596 0.000 0.939 56 R HN 0.959 nan 8.270 nan 0.000 0.411 57 G N 3.028 111.425 108.800 -0.672 0.000 2.179 57 G HA2 -0.302 3.671 3.960 0.022 0.000 0.260 57 G HA3 -0.302 3.671 3.960 0.022 0.000 0.260 57 G C -0.153 174.530 174.900 -0.363 0.000 0.977 57 G CA 0.272 45.134 45.100 -0.396 0.000 0.641 57 G HN 0.621 nan 8.290 nan 0.000 0.533 58 Q N 0.043 119.545 119.800 -0.497 0.000 2.508 58 Q HA 0.572 4.925 4.340 0.022 0.000 0.247 58 Q C -0.605 175.157 176.000 -0.396 0.000 1.047 58 Q CA -0.590 55.024 55.803 -0.314 0.000 0.783 58 Q CB 0.670 29.269 28.738 -0.232 0.000 1.172 58 Q HN 0.306 nan 8.270 nan 0.000 0.515 59 F N 1.520 121.368 119.950 -0.170 0.000 2.418 59 F HA 0.237 4.777 4.527 0.021 0.000 0.341 59 F C 0.929 176.477 175.800 -0.420 0.000 1.120 59 F CA -0.271 57.512 58.000 -0.362 0.000 1.232 59 F CB 0.711 39.430 39.000 -0.469 0.000 1.175 59 F HN 0.362 nan 8.300 nan 0.000 0.569 60 N N 2.542 121.001 118.700 -0.402 0.000 2.577 60 N HA 0.195 4.949 4.740 0.022 0.000 0.275 60 N C -0.912 174.381 175.510 -0.362 0.000 1.091 60 N CA -0.358 52.527 53.050 -0.274 0.000 0.843 60 N CB 0.339 38.756 38.487 -0.117 0.000 1.295 60 N HN 0.363 nan 8.380 nan 0.000 0.530 61 F N 1.038 120.988 119.950 -0.001 0.000 2.645 61 F HA 0.130 4.670 4.527 0.021 0.000 0.300 61 F C 2.261 178.114 175.800 0.088 0.000 1.115 61 F CA -0.181 57.817 58.000 -0.003 0.000 1.355 61 F CB 0.018 38.813 39.000 -0.342 0.000 1.026 61 F HN 0.443 nan 8.300 nan 0.000 0.536 62 S N -0.207 115.599 115.700 0.177 0.000 2.348 62 S HA -0.235 4.248 4.470 0.022 0.000 0.221 62 S C 2.335 177.043 174.600 0.180 0.000 1.033 62 S CA 1.613 59.913 58.200 0.166 0.000 1.010 62 S CB -1.050 62.213 63.200 0.106 0.000 0.891 62 S HN 0.406 nan 8.310 nan 0.000 0.442 63 S N 2.724 118.518 115.700 0.157 0.000 2.387 63 S HA 0.214 4.697 4.470 0.022 0.000 0.226 63 S C 2.153 176.875 174.600 0.203 0.000 1.026 63 S CA 0.753 59.042 58.200 0.148 0.000 0.972 63 S CB -1.011 62.253 63.200 0.106 0.000 0.814 63 S HN 0.818 nan 8.310 nan 0.000 0.477 64 A N 2.466 125.453 122.820 0.278 0.000 1.883 64 A HA -0.142 4.192 4.320 0.022 0.000 0.217 64 A C 1.952 179.786 177.584 0.417 0.000 1.186 64 A CA 1.872 54.128 52.037 0.366 0.000 0.624 64 A CB -0.996 18.334 19.000 0.551 0.000 0.822 64 A HN 0.507 nan 8.150 nan 0.000 0.444 65 D N -0.807 119.858 120.400 0.443 0.000 2.219 65 D HA -0.071 4.582 4.640 0.022 0.000 0.205 65 D C 2.166 178.674 176.300 0.347 0.000 0.970 65 D CA 0.699 54.964 54.000 0.441 0.000 0.851 65 D CB -0.317 40.707 40.800 0.374 0.000 0.943 65 D HN 0.431 nan 8.370 nan 0.000 0.488 66 R N 0.286 120.943 120.500 0.262 0.000 2.081 66 R HA -0.082 4.271 4.340 0.022 0.000 0.235 66 R C 2.291 178.730 176.300 0.232 0.000 1.131 66 R CA 0.808 57.035 56.100 0.213 0.000 0.960 66 R CB -0.378 30.012 30.300 0.149 0.000 0.856 66 R HN 0.113 nan 8.270 nan 0.000 0.436 67 V N 0.101 120.142 119.914 0.213 0.000 2.307 67 V HA -0.268 3.865 4.120 0.022 0.000 0.245 67 V C 1.983 178.222 176.094 0.242 0.000 1.045 67 V CA 1.756 64.169 62.300 0.188 0.000 1.024 67 V CB -0.683 31.208 31.823 0.113 0.000 0.651 67 V HN 0.299 nan 8.190 nan 0.000 0.449 68 Y N 1.869 122.261 120.300 0.154 0.000 2.128 68 Y HA -0.242 4.321 4.550 0.022 0.000 0.284 68 Y C 2.538 178.520 175.900 0.136 0.000 1.154 68 Y CA 2.112 60.282 58.100 0.117 0.000 1.149 68 Y CB -0.346 38.215 38.460 0.168 0.000 0.976 68 Y HN 0.268 nan 8.280 nan 0.000 0.505 69 N N -0.482 118.325 118.700 0.178 0.000 2.188 69 N HA -0.221 4.532 4.740 0.022 0.000 0.184 69 N C 1.572 177.098 175.510 0.026 0.000 1.018 69 N CA 1.498 54.591 53.050 0.071 0.000 0.858 69 N CB -1.073 37.527 38.487 0.188 0.000 0.989 69 N HN 0.641 nan 8.380 nan 0.000 0.426 70 W N 2.144 123.423 121.300 -0.036 0.000 2.338 70 W HA -0.120 4.554 4.660 0.025 0.000 0.304 70 W C 2.361 178.824 176.519 -0.094 0.000 1.212 70 W CA 2.332 59.653 57.345 -0.041 0.000 1.264 70 W CB -0.343 29.113 29.460 -0.005 0.000 1.142 70 W HN 0.075 nan 8.180 nan 0.000 0.512 71 A N -0.204 122.660 122.820 0.074 0.000 1.858 71 A HA -0.214 4.120 4.320 0.022 0.000 0.216 71 A C 2.006 179.394 177.584 -0.326 0.000 1.190 71 A CA 2.601 54.565 52.037 -0.122 0.000 0.617 71 A CB -1.322 17.634 19.000 -0.074 0.000 0.827 71 A HN 0.182 nan 8.150 nan 0.000 0.443 72 V N -0.043 119.640 119.914 -0.386 0.000 2.407 72 V HA -0.306 3.827 4.120 0.022 0.000 0.248 72 V C 2.593 178.526 176.094 -0.269 0.000 1.055 72 V CA 2.220 64.313 62.300 -0.344 0.000 1.049 72 V CB -0.979 30.610 31.823 -0.390 0.000 0.662 72 V HN 0.642 nan 8.190 nan 0.000 0.455 73 Q N -0.007 119.628 119.800 -0.276 0.000 2.226 73 Q HA -0.127 4.226 4.340 0.022 0.000 0.204 73 Q C 1.481 177.282 176.000 -0.331 0.000 0.975 73 Q CA 1.184 56.834 55.803 -0.255 0.000 0.866 73 Q CB -0.138 28.463 28.738 -0.228 0.000 0.915 73 Q HN 0.632 nan 8.270 nan 0.000 0.440 74 N N -0.947 117.459 118.700 -0.491 0.000 2.251 74 N HA 0.084 4.838 4.740 0.022 0.000 0.217 74 N C 0.182 175.492 175.510 -0.333 0.000 1.124 74 N CA 0.701 53.439 53.050 -0.521 0.000 0.843 74 N CB 1.436 39.322 38.487 -1.001 0.000 1.024 74 N HN 0.320 nan 8.380 nan 0.000 0.501 75 G N 1.339 109.990 108.800 -0.250 0.000 2.147 75 G HA2 -0.285 3.688 3.960 0.022 0.000 0.244 75 G HA3 -0.285 3.688 3.960 0.022 0.000 0.244 75 G C -0.113 174.709 174.900 -0.129 0.000 1.005 75 G CA 0.292 45.297 45.100 -0.158 0.000 0.713 75 G HN 0.262 nan 8.290 nan 0.000 0.515 76 K N 0.199 120.503 120.400 -0.160 0.000 2.156 76 K HA 0.630 4.964 4.320 0.022 0.000 0.254 76 K C 0.747 177.269 176.600 -0.130 0.000 0.950 76 K CA -0.593 55.630 56.287 -0.106 0.000 0.849 76 K CB 1.276 33.733 32.500 -0.071 0.000 1.100 76 K HN 0.387 nan 8.250 nan 0.000 0.434 77 Q N 0.302 120.032 119.800 -0.116 0.000 2.316 77 Q HA 0.449 4.802 4.340 0.022 0.000 0.215 77 Q C -0.675 175.226 176.000 -0.166 0.000 1.020 77 Q CA -0.783 54.938 55.803 -0.137 0.000 0.970 77 Q CB 1.087 29.743 28.738 -0.136 0.000 1.187 77 Q HN 0.204 nan 8.270 nan 0.000 0.546 78 V N 1.114 120.928 119.914 -0.167 0.000 2.638 78 V HA 0.368 4.501 4.120 0.022 0.000 0.306 78 V C -0.690 175.242 176.094 -0.270 0.000 1.052 78 V CA -0.800 61.389 62.300 -0.185 0.000 0.885 78 V CB 1.796 33.557 31.823 -0.104 0.000 0.999 78 V HN 0.634 nan 8.190 nan 0.000 0.424 79 R N 2.682 123.012 120.500 -0.284 0.000 2.229 79 R HA 0.556 4.910 4.340 0.022 0.000 0.328 79 R C 0.464 176.518 176.300 -0.411 0.000 1.009 79 R CA -0.380 55.533 56.100 -0.312 0.000 0.864 79 R CB 1.535 31.719 30.300 -0.193 0.000 1.085 79 R HN 0.893 nan 8.270 nan 0.000 0.453 80 G N 1.686 110.019 108.800 -0.778 0.000 2.355 80 G HA2 0.160 4.134 3.960 0.022 0.000 0.276 80 G HA3 0.160 4.134 3.960 0.022 0.000 0.276 80 G C -0.951 173.797 174.900 -0.253 0.000 1.198 80 G CA -0.028 44.363 45.100 -1.182 0.000 0.876 80 G HN 0.667 nan 8.290 nan 0.000 0.478 81 H N 0.226 119.273 119.070 -0.038 0.000 3.018 81 H HA 0.607 5.177 4.556 0.023 0.000 0.334 81 H C -0.800 174.656 175.328 0.213 0.000 0.983 81 H CA -0.316 55.795 56.048 0.105 0.000 1.363 81 H CB 2.065 31.845 29.762 0.030 0.000 1.668 81 H HN 0.632 nan 8.280 nan 0.000 0.513 82 T N 4.642 119.161 114.554 -0.059 0.000 2.932 82 T HA 0.257 4.621 4.350 0.022 0.000 0.318 82 T C 0.374 175.131 174.700 0.095 0.000 1.265 82 T CA -0.668 61.362 62.100 -0.117 0.000 1.036 82 T CB 1.105 69.548 68.868 -0.708 0.000 1.209 82 T HN 0.591 nan 8.240 nan 0.000 0.484 83 L N 2.019 123.294 121.223 0.086 0.000 2.307 83 L HA 0.567 4.920 4.340 0.022 0.000 0.211 83 L C 1.058 178.030 176.870 0.170 0.000 1.099 83 L CA 0.211 55.115 54.840 0.107 0.000 0.816 83 L CB 0.101 42.094 42.059 -0.111 0.000 0.952 83 L HN 0.708 nan 8.230 nan 0.000 0.455 84 A N -0.793 122.119 122.820 0.153 0.000 2.442 84 A HA 0.546 4.879 4.320 0.022 0.000 0.284 84 A C -2.127 175.687 177.584 0.382 0.000 1.058 84 A CA -0.223 51.964 52.037 0.249 0.000 0.738 84 A CB 0.935 20.135 19.000 0.333 0.000 1.242 84 A HN 0.129 nan 8.150 nan 0.000 0.421 85 W N 4.066 125.396 121.300 0.050 0.000 3.419 85 W HA 0.367 5.039 4.660 0.020 0.000 0.298 85 W C 0.629 177.097 176.519 -0.084 0.000 1.260 85 W CA -0.819 56.540 57.345 0.023 0.000 1.199 85 W CB 0.803 30.204 29.460 -0.097 0.000 1.349 85 W HN 0.830 nan 8.180 nan 0.000 0.557 86 H N 0.978 120.001 119.070 -0.079 0.000 2.491 86 H HA 0.098 4.667 4.556 0.022 0.000 0.290 86 H C 0.203 175.184 175.328 -0.578 0.000 1.050 86 H CA 1.213 57.071 56.048 -0.317 0.000 1.309 86 H CB -0.030 29.619 29.762 -0.188 0.000 1.392 86 H HN 0.086 nan 8.280 nan 0.000 0.554 87 S N 0.025 114.635 115.700 -1.817 0.000 2.608 87 S HA 0.191 4.674 4.470 0.022 0.000 0.291 87 S C -0.024 173.862 174.600 -1.191 0.000 1.146 87 S CA -0.446 56.759 58.200 -1.659 0.000 1.043 87 S CB 0.893 62.765 63.200 -2.212 0.000 1.037 87 S HN 0.551 nan 8.310 nan 0.000 0.520 88 Q N 0.478 119.864 119.800 -0.689 0.000 2.457 88 Q HA -0.210 4.143 4.340 0.022 0.000 0.283 88 Q C -0.519 175.297 176.000 -0.308 0.000 1.234 88 Q CA 0.685 56.266 55.803 -0.370 0.000 0.877 88 Q CB -1.334 27.284 28.738 -0.200 0.000 1.250 88 Q HN 0.674 nan 8.270 nan 0.000 0.481 89 Q N 1.122 120.698 119.800 -0.374 0.000 2.340 89 Q HA 0.267 4.620 4.340 0.022 0.000 0.249 89 Q C -1.954 173.812 176.000 -0.391 0.000 0.957 89 Q CA -1.625 53.941 55.803 -0.395 0.000 0.882 89 Q CB 0.625 29.106 28.738 -0.427 0.000 1.235 89 Q HN 0.108 nan 8.270 nan 0.000 0.439 90 P HA -0.047 nan 4.420 nan 0.000 0.272 90 P C 0.315 177.308 177.300 -0.511 0.000 1.230 90 P CA 0.069 62.894 63.100 -0.457 0.000 0.788 90 P CB 0.600 31.978 31.700 -0.537 0.000 0.949 91 G N 1.707 110.345 108.800 -0.271 0.000 2.469 91 G HA2 -0.247 3.726 3.960 0.022 0.000 0.220 91 G HA3 -0.247 3.726 3.960 0.022 0.000 0.220 91 G C 1.370 176.173 174.900 -0.162 0.000 1.136 91 G CA 0.402 45.398 45.100 -0.174 0.000 0.759 91 G HN 0.752 nan 8.290 nan 0.000 0.562 92 W N -0.135 121.114 121.300 -0.085 0.000 2.374 92 W HA 0.060 4.734 4.660 0.022 0.000 0.288 92 W C 2.051 178.519 176.519 -0.086 0.000 1.218 92 W CA 0.976 58.273 57.345 -0.081 0.000 1.245 92 W CB -0.754 28.655 29.460 -0.085 0.000 1.126 92 W HN 0.281 nan 8.180 nan 0.000 0.545 93 M N 1.302 120.349 119.600 -0.922 0.000 2.287 93 M HA -0.120 4.373 4.480 0.022 0.000 0.266 93 M C 2.477 178.541 176.300 -0.392 0.000 1.079 93 M CA 1.472 56.298 55.300 -0.789 0.000 1.146 93 M CB -0.276 31.579 32.600 -1.240 0.000 1.374 93 M HN -0.042 nan 8.290 nan 0.000 0.435 94 Q N -0.334 119.247 119.800 -0.365 0.000 2.181 94 Q HA -0.147 4.206 4.340 0.022 0.000 0.205 94 Q C 1.749 177.659 176.000 -0.151 0.000 0.980 94 Q CA 1.887 57.547 55.803 -0.238 0.000 0.862 94 Q CB -0.092 28.520 28.738 -0.210 0.000 0.905 94 Q HN 0.512 nan 8.270 nan 0.000 0.429 95 S N 0.179 115.816 115.700 -0.106 0.000 2.527 95 S HA 0.080 4.564 4.470 0.022 0.000 0.222 95 S C 0.719 175.300 174.600 -0.032 0.000 0.985 95 S CA 0.164 58.335 58.200 -0.049 0.000 0.921 95 S CB 0.116 63.310 63.200 -0.009 0.000 0.772 95 S HN 0.196 nan 8.310 nan 0.000 0.529 96 L N 2.130 123.330 121.223 -0.037 0.000 2.399 96 L HA 0.444 4.797 4.340 0.022 0.000 0.266 96 L C 0.426 177.268 176.870 -0.047 0.000 1.114 96 L CA -0.453 54.379 54.840 -0.014 0.000 0.804 96 L CB 1.146 43.219 42.059 0.023 0.000 1.146 96 L HN 0.171 nan 8.230 nan 0.000 0.451 97 S N 0.164 115.846 115.700 -0.030 0.000 2.651 97 S HA 0.876 5.360 4.470 0.022 0.000 0.279 97 S C 0.021 174.606 174.600 -0.025 0.000 1.148 97 S CA -0.201 57.974 58.200 -0.042 0.000 0.837 97 S CB 1.692 64.869 63.200 -0.039 0.000 1.138 97 S HN 1.148 nan 8.310 nan 0.000 0.478 98 G N 1.748 110.531 108.800 -0.028 0.000 2.582 98 G HA2 -0.301 3.672 3.960 0.022 0.000 0.288 98 G HA3 -0.301 3.672 3.960 0.022 0.000 0.288 98 G C 0.951 175.854 174.900 0.006 0.000 1.247 98 G CA 0.478 45.572 45.100 -0.009 0.000 0.972 98 G HN 1.486 nan 8.290 nan 0.000 0.557 99 S N 0.509 116.218 115.700 0.015 0.000 2.399 99 S HA 0.074 4.557 4.470 0.022 0.000 0.231 99 S C 2.784 177.402 174.600 0.030 0.000 1.022 99 S CA 2.062 60.277 58.200 0.025 0.000 0.983 99 S CB -0.566 62.649 63.200 0.024 0.000 0.803 99 S HN 1.505 nan 8.310 nan 0.000 0.480 100 A N 1.486 124.322 122.820 0.026 0.000 1.877 100 A HA -0.039 4.294 4.320 0.022 0.000 0.216 100 A C 2.101 179.715 177.584 0.050 0.000 1.186 100 A CA 1.344 53.404 52.037 0.037 0.000 0.620 100 A CB -0.747 18.273 19.000 0.033 0.000 0.822 100 A HN 0.428 nan 8.150 nan 0.000 0.443 101 L N -0.208 121.032 121.223 0.029 0.000 2.046 101 L HA -0.139 4.214 4.340 0.022 0.000 0.208 101 L C 2.384 179.275 176.870 0.034 0.000 1.077 101 L CA 2.530 57.380 54.840 0.017 0.000 0.747 101 L CB -0.660 41.374 42.059 -0.041 0.000 0.896 101 L HN 0.401 nan 8.230 nan 0.000 0.432 102 R N -0.338 120.185 120.500 0.038 0.000 2.091 102 R HA -0.226 4.127 4.340 0.022 0.000 0.238 102 R C 2.354 178.702 176.300 0.079 0.000 1.136 102 R CA 2.020 58.158 56.100 0.064 0.000 0.959 102 R CB -0.779 29.559 30.300 0.064 0.000 0.856 102 R HN 0.555 nan 8.270 nan 0.000 0.437 103 Q N -0.246 119.597 119.800 0.072 0.000 2.084 103 Q HA 0.021 4.374 4.340 0.022 0.000 0.202 103 Q C 1.893 177.958 176.000 0.108 0.000 0.978 103 Q CA 2.261 58.111 55.803 0.077 0.000 0.844 103 Q CB -0.523 28.251 28.738 0.060 0.000 0.898 103 Q HN 0.413 nan 8.270 nan 0.000 0.426 104 A N 0.320 123.219 122.820 0.132 0.000 1.933 104 A HA -0.181 4.152 4.320 0.022 0.000 0.218 104 A C 2.143 179.862 177.584 0.225 0.000 1.175 104 A CA 1.643 53.807 52.037 0.213 0.000 0.628 104 A CB -0.708 18.478 19.000 0.311 0.000 0.814 104 A HN 0.611 nan 8.150 nan 0.000 0.444 105 M N -0.482 119.210 119.600 0.153 0.000 2.086 105 M HA -0.123 4.370 4.480 0.022 0.000 0.261 105 M C 1.980 178.385 176.300 0.176 0.000 1.067 105 M CA 1.894 57.285 55.300 0.153 0.000 1.116 105 M CB -0.317 32.354 32.600 0.118 0.000 1.348 105 M HN 0.430 nan 8.290 nan 0.000 0.407 106 I N 0.586 121.238 120.570 0.137 0.000 2.179 106 I HA -0.339 3.844 4.170 0.022 0.000 0.242 106 I C 1.833 178.018 176.117 0.113 0.000 1.088 106 I CA 1.411 62.772 61.300 0.102 0.000 1.357 106 I CB -0.727 37.320 38.000 0.079 0.000 1.051 106 I HN 0.306 nan 8.210 nan 0.000 0.409 107 D N -0.369 120.119 120.400 0.148 0.000 2.123 107 D HA -0.249 4.404 4.640 0.022 0.000 0.196 107 D C 1.998 178.451 176.300 0.255 0.000 0.992 107 D CA 1.549 55.652 54.000 0.171 0.000 0.833 107 D CB -0.454 40.448 40.800 0.171 0.000 0.954 107 D HN 0.445 nan 8.370 nan 0.000 0.455 108 H N 0.394 119.602 119.070 0.231 0.000 2.326 108 H HA 0.007 4.576 4.556 0.022 0.000 0.301 108 H C 2.161 177.598 175.328 0.182 0.000 1.081 108 H CA 1.240 57.473 56.048 0.309 0.000 1.334 108 H CB -0.322 29.592 29.762 0.253 0.000 1.385 108 H HN 0.051 nan 8.280 nan 0.000 0.504 109 I N 0.231 120.832 120.570 0.052 0.000 2.127 109 I HA -0.333 3.850 4.170 0.022 0.000 0.241 109 I C 2.094 178.105 176.117 -0.176 0.000 1.075 109 I CA 1.917 63.145 61.300 -0.120 0.000 1.334 109 I CB -0.430 37.527 38.000 -0.072 0.000 1.040 109 I HN 0.417 nan 8.210 nan 0.000 0.405 110 N N 0.343 118.993 118.700 -0.084 0.000 2.104 110 N HA -0.148 4.605 4.740 0.022 0.000 0.190 110 N C 1.942 177.355 175.510 -0.161 0.000 1.024 110 N CA 1.248 54.241 53.050 -0.096 0.000 0.853 110 N CB -0.300 38.168 38.487 -0.031 0.000 1.008 110 N HN 0.420 nan 8.380 nan 0.000 0.424 111 G N 0.391 109.076 108.800 -0.192 0.000 2.394 111 G HA2 -0.146 3.827 3.960 0.022 0.000 0.215 111 G HA3 -0.146 3.827 3.960 0.022 0.000 0.215 111 G C 1.567 176.147 174.900 -0.534 0.000 1.165 111 G CA 0.448 45.247 45.100 -0.502 0.000 0.784 111 G HN 0.107 nan 8.290 nan 0.000 0.535 112 V N 1.100 120.795 119.914 -0.365 0.000 2.379 112 V HA -0.132 4.001 4.120 0.022 0.000 0.245 112 V C 2.877 178.906 176.094 -0.109 0.000 1.044 112 V CA 1.835 64.070 62.300 -0.109 0.000 1.036 112 V CB -0.389 31.392 31.823 -0.070 0.000 0.664 112 V HN 0.342 nan 8.190 nan 0.000 0.453 113 M N -0.157 119.295 119.600 -0.246 0.000 2.229 113 M HA -0.101 4.392 4.480 0.022 0.000 0.264 113 M C 2.360 178.608 176.300 -0.086 0.000 1.063 113 M CA 1.811 57.009 55.300 -0.171 0.000 1.114 113 M CB -0.538 31.883 32.600 -0.298 0.000 1.387 113 M HN 0.407 nan 8.290 nan 0.000 0.420 114 A N -0.446 122.282 122.820 -0.153 0.000 1.902 114 A HA -0.242 4.091 4.320 0.022 0.000 0.217 114 A C 1.819 179.273 177.584 -0.217 0.000 1.181 114 A CA 2.113 54.058 52.037 -0.153 0.000 0.623 114 A CB -1.085 17.820 19.000 -0.158 0.000 0.818 114 A HN 0.550 nan 8.150 nan 0.000 0.443 115 H N -2.249 116.542 119.070 -0.466 0.000 2.421 115 H HA -0.136 4.433 4.556 0.022 0.000 0.298 115 H C 0.729 175.596 175.328 -0.768 0.000 1.087 115 H CA 1.911 57.492 56.048 -0.778 0.000 1.330 115 H CB -0.153 28.689 29.762 -1.533 0.000 1.388 115 H HN 0.546 nan 8.280 nan 0.000 0.526 116 Y N 0.266 120.409 120.300 -0.263 0.000 2.607 116 Y HA 0.218 4.782 4.550 0.022 0.000 0.266 116 Y C 0.596 176.438 175.900 -0.097 0.000 1.178 116 Y CA -0.468 57.503 58.100 -0.216 0.000 1.226 116 Y CB -0.017 38.450 38.460 0.013 0.000 1.144 116 Y HN -0.017 nan 8.280 nan 0.000 0.528 117 K N 0.614 121.003 120.400 -0.017 0.000 2.472 117 K HA 0.193 4.526 4.320 0.022 0.000 0.280 117 K C 1.254 177.867 176.600 0.021 0.000 1.028 117 K CA 1.229 57.529 56.287 0.021 0.000 1.045 117 K CB -0.081 32.400 32.500 -0.032 0.000 0.902 117 K HN 0.590 nan 8.250 nan 0.000 0.478 118 G N 3.685 112.523 108.800 0.063 0.000 2.184 118 G HA2 -0.303 3.671 3.960 0.022 0.000 0.264 118 G HA3 -0.303 3.671 3.960 0.022 0.000 0.264 118 G C 0.519 175.454 174.900 0.059 0.000 0.975 118 G CA 0.757 45.887 45.100 0.051 0.000 0.642 118 G HN 0.735 nan 8.290 nan 0.000 0.536 119 K N -0.794 119.651 120.400 0.075 0.000 2.373 119 K HA 0.378 4.711 4.320 0.022 0.000 0.200 119 K C 0.242 176.906 176.600 0.105 0.000 1.054 119 K CA -0.086 56.264 56.287 0.107 0.000 1.065 119 K CB 0.925 33.453 32.500 0.046 0.000 0.886 119 K HN 0.300 nan 8.250 nan 0.000 0.546 120 I N 2.058 122.643 120.570 0.025 0.000 2.418 120 I HA 0.035 4.218 4.170 0.022 0.000 0.287 120 I C 1.364 177.418 176.117 -0.106 0.000 1.008 120 I CA -0.400 60.813 61.300 -0.144 0.000 1.104 120 I CB 1.589 39.347 38.000 -0.403 0.000 1.264 120 I HN -0.182 nan 8.210 nan 0.000 0.438 121 V N 3.662 123.504 119.914 -0.120 0.000 2.453 121 V HA 0.030 4.163 4.120 0.022 0.000 0.247 121 V C 0.667 176.739 176.094 -0.037 0.000 1.048 121 V CA 1.094 63.359 62.300 -0.058 0.000 1.049 121 V CB -0.615 31.167 31.823 -0.068 0.000 0.672 121 V HN 0.783 nan 8.190 nan 0.000 0.457 122 Q N -1.591 118.141 119.800 -0.113 0.000 2.331 122 Q HA 0.489 4.842 4.340 0.022 0.000 0.272 122 Q C -2.003 173.919 176.000 -0.130 0.000 1.062 122 Q CA -0.428 55.354 55.803 -0.034 0.000 0.806 122 Q CB 2.536 31.266 28.738 -0.014 0.000 1.312 122 Q HN 0.563 nan 8.270 nan 0.000 0.431 123 W N 1.542 122.862 121.300 0.035 0.000 2.529 123 W HA 0.300 4.973 4.660 0.022 0.000 0.321 123 W C -0.519 176.010 176.519 0.017 0.000 1.047 123 W CA -0.485 56.870 57.345 0.016 0.000 1.216 123 W CB 1.508 30.968 29.460 0.001 0.000 1.357 123 W HN 0.436 nan 8.180 nan 0.000 0.489 124 D N 3.281 123.856 120.400 0.291 0.000 2.416 124 D HA 0.038 4.691 4.640 0.022 0.000 0.240 124 D C 1.135 177.501 176.300 0.110 0.000 1.250 124 D CA 0.266 54.356 54.000 0.151 0.000 0.967 124 D CB 1.080 41.939 40.800 0.097 0.000 1.059 124 D HN 0.111 nan 8.370 nan 0.000 0.512 125 V N 1.886 121.801 119.914 0.000 0.000 2.307 125 V HA -0.103 4.030 4.120 0.022 0.000 0.245 125 V C 1.087 177.057 176.094 -0.206 0.000 1.045 125 V CA 0.990 63.156 62.300 -0.224 0.000 1.024 125 V CB 0.117 31.528 31.823 -0.687 0.000 0.651 125 V HN 0.258 nan 8.190 nan 0.000 0.449 126 V N 0.500 120.313 119.914 -0.168 0.000 2.656 126 V HA 0.518 4.651 4.120 0.022 0.000 0.307 126 V C -0.848 175.165 176.094 -0.135 0.000 1.051 126 V CA -0.724 61.569 62.300 -0.012 0.000 0.893 126 V CB 1.902 33.783 31.823 0.098 0.000 0.999 126 V HN 0.455 nan 8.190 nan 0.000 0.426 127 N N 1.925 120.571 118.700 -0.090 0.000 2.296 127 N HA 0.405 5.158 4.740 0.022 0.000 0.294 127 N C -0.375 175.158 175.510 0.037 0.000 1.033 127 N CA -0.458 52.410 53.050 -0.302 0.000 0.839 127 N CB 1.538 39.587 38.487 -0.730 0.000 1.395 127 N HN 0.749 nan 8.380 nan 0.000 0.479 128 E N 0.955 121.168 120.200 0.021 0.000 2.340 128 E HA -0.239 4.124 4.350 0.022 0.000 0.240 128 E C -0.112 176.731 176.600 0.406 0.000 1.154 128 E CA 0.586 57.181 56.400 0.324 0.000 0.717 128 E CB -1.433 28.649 29.700 0.637 0.000 1.250 128 E HN 0.597 nan 8.360 nan 0.000 0.386 129 A N -0.331 122.696 122.820 0.346 0.000 2.169 129 A HA 0.171 4.504 4.320 0.022 0.000 0.212 129 A C 0.422 177.905 177.584 -0.168 0.000 1.153 129 A CA 0.435 52.590 52.037 0.197 0.000 0.756 129 A CB 0.168 19.193 19.000 0.043 0.000 0.813 129 A HN 0.211 nan 8.150 nan 0.000 0.471 130 F N -0.212 119.864 119.950 0.211 0.000 2.397 130 F HA 0.598 5.138 4.527 0.021 0.000 0.331 130 F C 0.841 176.672 175.800 0.051 0.000 1.090 130 F CA -0.822 57.238 58.000 0.100 0.000 1.065 130 F CB 1.166 40.203 39.000 0.061 0.000 1.184 130 F HN 0.113 nan 8.300 nan 0.000 0.499 131 A N 2.003 124.959 122.820 0.226 0.000 2.351 131 A HA 0.292 4.625 4.320 0.022 0.000 0.257 131 A C -0.154 177.504 177.584 0.123 0.000 1.087 131 A CA -0.701 51.415 52.037 0.133 0.000 0.798 131 A CB 0.075 19.137 19.000 0.102 0.000 1.033 131 A HN 0.687 nan 8.150 nan 0.000 0.488 132 D N -0.018 120.444 120.400 0.103 0.000 2.344 132 D HA 0.496 5.150 4.640 0.022 0.000 0.244 132 D C 0.903 177.232 176.300 0.048 0.000 1.134 132 D CA 1.636 55.696 54.000 0.101 0.000 0.930 132 D CB 1.186 42.085 40.800 0.166 0.000 1.175 132 D HN 1.131 nan 8.370 nan 0.000 0.437 133 G N 0.129 108.926 108.800 -0.005 0.000 2.472 133 G HA2 -0.214 3.759 3.960 0.022 0.000 0.205 133 G HA3 -0.214 3.759 3.960 0.022 0.000 0.205 133 G C 0.584 175.417 174.900 -0.112 0.000 1.270 133 G CA 0.078 45.128 45.100 -0.084 0.000 0.974 133 G HN 0.349 nan 8.290 nan 0.000 0.542 134 S N 0.168 115.804 115.700 -0.108 0.000 2.528 134 S HA 0.117 4.600 4.470 0.022 0.000 0.219 134 S C 2.542 177.103 174.600 -0.065 0.000 0.985 134 S CA 1.547 59.680 58.200 -0.112 0.000 0.914 134 S CB -0.079 63.055 63.200 -0.109 0.000 0.776 134 S HN 1.586 nan 8.310 nan 0.000 0.526 135 S N 1.192 116.873 115.700 -0.031 0.000 2.406 135 S HA 0.145 4.628 4.470 0.022 0.000 0.228 135 S C 1.802 176.405 174.600 0.004 0.000 1.020 135 S CA 0.924 59.119 58.200 -0.008 0.000 0.965 135 S CB -0.778 62.431 63.200 0.014 0.000 0.798 135 S HN 0.698 nan 8.310 nan 0.000 0.488 136 G N 1.416 110.223 108.800 0.012 0.000 2.187 136 G HA2 -0.147 3.826 3.960 0.022 0.000 0.261 136 G HA3 -0.147 3.826 3.960 0.022 0.000 0.261 136 G C 0.301 175.286 174.900 0.141 0.000 1.000 136 G CA 0.366 45.480 45.100 0.022 0.000 0.718 136 G HN 1.269 nan 8.290 nan 0.000 0.519 137 A N -0.295 122.614 122.820 0.148 0.000 2.313 137 A HA 0.712 5.045 4.320 0.022 0.000 0.261 137 A C 0.984 178.720 177.584 0.254 0.000 1.090 137 A CA -0.325 51.813 52.037 0.169 0.000 0.807 137 A CB 0.406 19.464 19.000 0.096 0.000 1.055 137 A HN 0.390 nan 8.150 nan 0.000 0.492 138 R N 0.651 121.246 120.500 0.158 0.000 2.590 138 R HA 0.085 4.439 4.340 0.022 0.000 0.274 138 R C 0.539 176.875 176.300 0.059 0.000 1.061 138 R CA -0.190 55.936 56.100 0.043 0.000 1.081 138 R CB 0.241 30.563 30.300 0.038 0.000 0.984 138 R HN 0.800 nan 8.270 nan 0.000 0.448 139 R N 1.623 122.145 120.500 0.036 0.000 2.585 139 R HA -0.106 4.247 4.340 0.022 0.000 0.275 139 R C -0.452 175.836 176.300 -0.019 0.000 1.018 139 R CA 0.016 56.117 56.100 0.000 0.000 1.072 139 R CB 0.329 30.600 30.300 -0.048 0.000 0.953 139 R HN 0.431 nan 8.270 nan 0.000 0.419 140 D N 1.986 122.360 120.400 -0.044 0.000 2.371 140 D HA 0.125 4.778 4.640 0.022 0.000 0.256 140 D C -1.120 175.118 176.300 -0.103 0.000 1.193 140 D CA 0.430 54.395 54.000 -0.057 0.000 0.881 140 D CB 0.726 41.500 40.800 -0.042 0.000 1.143 140 D HN 0.571 nan 8.370 nan 0.000 0.473 141 S N 2.394 118.020 115.700 -0.123 0.000 2.615 141 S HA 0.248 4.731 4.470 0.022 0.000 0.269 141 S C 0.899 175.381 174.600 -0.196 0.000 1.161 141 S CA -0.767 57.339 58.200 -0.156 0.000 0.817 141 S CB 0.801 63.897 63.200 -0.172 0.000 1.131 141 S HN 0.384 nan 8.310 nan 0.000 0.467 142 N N 1.450 120.030 118.700 -0.200 0.000 2.094 142 N HA -0.149 4.604 4.740 0.022 0.000 0.191 142 N C 1.553 176.882 175.510 -0.300 0.000 1.023 142 N CA 1.897 54.823 53.050 -0.206 0.000 0.857 142 N CB -1.164 37.216 38.487 -0.179 0.000 1.013 142 N HN 0.669 nan 8.380 nan 0.000 0.426 143 L N -0.253 120.681 121.223 -0.483 0.000 1.989 143 L HA -0.184 4.169 4.340 0.022 0.000 0.211 143 L C 2.872 179.156 176.870 -0.978 0.000 1.071 143 L CA 1.743 56.072 54.840 -0.853 0.000 0.749 143 L CB -0.660 40.553 42.059 -1.410 0.000 0.890 143 L HN 0.248 nan 8.230 nan 0.000 0.431 144 Q N 0.494 119.817 119.800 -0.794 0.000 2.124 144 Q HA -0.172 4.181 4.340 0.022 0.000 0.202 144 Q C 2.166 178.101 176.000 -0.108 0.000 0.977 144 Q CA 1.553 57.175 55.803 -0.301 0.000 0.850 144 Q CB -0.093 28.636 28.738 -0.015 0.000 0.901 144 Q HN 0.283 nan 8.270 nan 0.000 0.429 145 R N -0.169 120.248 120.500 -0.139 0.000 2.237 145 R HA -0.030 4.323 4.340 0.022 0.000 0.219 145 R C 2.207 178.477 176.300 -0.049 0.000 1.080 145 R CA 1.034 57.093 56.100 -0.068 0.000 0.995 145 R CB -0.196 30.060 30.300 -0.074 0.000 0.875 145 R HN 0.418 nan 8.270 nan 0.000 0.462 146 S N -0.600 115.052 115.700 -0.080 0.000 2.489 146 S HA 0.097 4.580 4.470 0.022 0.000 0.228 146 S C 0.808 175.438 174.600 0.051 0.000 0.995 146 S CA 0.376 58.563 58.200 -0.022 0.000 0.934 146 S CB 0.484 63.661 63.200 -0.038 0.000 0.771 146 S HN 0.417 nan 8.310 nan 0.000 0.522 147 G N 0.400 109.258 108.800 0.097 0.000 2.312 147 G HA2 0.062 4.035 3.960 0.022 0.000 0.347 147 G HA3 0.062 4.035 3.960 0.022 0.000 0.347 147 G C -0.284 174.776 174.900 0.267 0.000 1.564 147 G CA -0.469 44.720 45.100 0.148 0.000 0.981 147 G HN -0.004 nan 8.290 nan 0.000 0.678 148 N N 0.451 119.274 118.700 0.206 0.000 2.272 148 N HA -0.111 4.642 4.740 0.022 0.000 0.185 148 N C 1.770 177.388 175.510 0.180 0.000 1.014 148 N CA 1.654 54.830 53.050 0.209 0.000 0.870 148 N CB -0.027 38.535 38.487 0.126 0.000 0.975 148 N HN 0.808 nan 8.380 nan 0.000 0.433 149 D N 0.342 120.844 120.400 0.170 0.000 2.378 149 D HA -0.131 4.522 4.640 0.022 0.000 0.227 149 D C 1.878 178.279 176.300 0.168 0.000 1.012 149 D CA 0.003 54.079 54.000 0.127 0.000 0.905 149 D CB -0.899 39.961 40.800 0.099 0.000 0.895 149 D HN 0.515 nan 8.370 nan 0.000 0.532 150 W N 1.464 122.812 121.300 0.079 0.000 2.342 150 W HA -0.140 4.533 4.660 0.021 0.000 0.297 150 W C 1.527 178.118 176.519 0.119 0.000 1.213 150 W CA 0.241 57.634 57.345 0.079 0.000 1.251 150 W CB -1.014 28.485 29.460 0.064 0.000 1.136 150 W HN -0.062 nan 8.180 nan 0.000 0.526 151 I N 1.441 121.738 120.570 -0.455 0.000 2.163 151 I HA -0.290 3.894 4.170 0.022 0.000 0.240 151 I C 2.795 178.956 176.117 0.074 0.000 1.081 151 I CA 2.263 63.332 61.300 -0.385 0.000 1.353 151 I CB -0.867 36.879 38.000 -0.423 0.000 1.054 151 I HN 0.022 nan 8.210 nan 0.000 0.407 152 E N 1.323 121.512 120.200 -0.018 0.000 2.085 152 E HA -0.205 4.158 4.350 0.022 0.000 0.194 152 E C 2.271 178.850 176.600 -0.035 0.000 0.994 152 E CA 1.646 57.921 56.400 -0.209 0.000 0.801 152 E CB 0.085 29.606 29.700 -0.300 0.000 0.743 152 E HN 0.270 nan 8.360 nan 0.000 0.453 153 V N 1.307 121.238 119.914 0.029 0.000 2.343 153 V HA -0.255 3.878 4.120 0.022 0.000 0.247 153 V C 2.527 178.655 176.094 0.057 0.000 1.051 153 V CA 1.713 64.044 62.300 0.053 0.000 1.036 153 V CB -0.801 31.077 31.823 0.091 0.000 0.654 153 V HN 0.481 nan 8.190 nan 0.000 0.451 154 A N -0.310 122.552 122.820 0.070 0.000 1.883 154 A HA -0.219 4.114 4.320 0.022 0.000 0.217 154 A C 2.047 179.563 177.584 -0.114 0.000 1.186 154 A CA 2.021 54.051 52.037 -0.012 0.000 0.624 154 A CB -0.769 18.216 19.000 -0.025 0.000 0.822 154 A HN 0.466 nan 8.150 nan 0.000 0.444 155 F N -0.193 119.735 119.950 -0.037 0.000 2.134 155 F HA -0.122 4.418 4.527 0.022 0.000 0.299 155 F C 2.627 178.393 175.800 -0.057 0.000 1.097 155 F CA 1.770 59.742 58.000 -0.048 0.000 1.264 155 F CB -0.265 38.675 39.000 -0.099 0.000 1.001 155 F HN 0.106 nan 8.300 nan 0.000 0.479 156 R N -0.567 119.986 120.500 0.087 0.000 2.096 156 R HA -0.116 4.237 4.340 0.022 0.000 0.235 156 R C 2.077 178.387 176.300 0.017 0.000 1.127 156 R CA 1.836 57.956 56.100 0.033 0.000 0.968 156 R CB -1.010 29.291 30.300 0.002 0.000 0.861 156 R HN 0.232 nan 8.270 nan 0.000 0.440 157 T N 1.007 115.564 114.554 0.005 0.000 2.708 157 T HA -0.146 4.217 4.350 0.022 0.000 0.266 157 T C 1.985 176.662 174.700 -0.037 0.000 1.037 157 T CA 1.485 63.578 62.100 -0.012 0.000 1.146 157 T CB -0.243 68.619 68.868 -0.010 0.000 0.865 157 T HN 0.377 nan 8.240 nan 0.000 0.435 158 A N 1.779 124.561 122.820 -0.063 0.000 1.902 158 A HA -0.101 4.232 4.320 0.022 0.000 0.217 158 A C 2.256 179.828 177.584 -0.019 0.000 1.181 158 A CA 1.961 53.943 52.037 -0.092 0.000 0.623 158 A CB -0.546 18.365 19.000 -0.148 0.000 0.818 158 A HN 0.340 nan 8.150 nan 0.000 0.443 159 R N 0.338 120.855 120.500 0.028 0.000 2.091 159 R HA -0.046 4.307 4.340 0.022 0.000 0.238 159 R C 2.050 178.364 176.300 0.025 0.000 1.136 159 R CA 2.057 58.186 56.100 0.048 0.000 0.959 159 R CB -0.846 29.491 30.300 0.061 0.000 0.856 159 R HN 0.379 nan 8.270 nan 0.000 0.437 160 A N -0.032 122.793 122.820 0.009 0.000 1.929 160 A HA 0.090 4.423 4.320 0.022 0.000 0.216 160 A C 2.329 179.909 177.584 -0.008 0.000 1.176 160 A CA 1.460 53.498 52.037 0.002 0.000 0.628 160 A CB -0.845 18.154 19.000 -0.001 0.000 0.816 160 A HN 0.485 nan 8.150 nan 0.000 0.444 161 A N -1.306 121.499 122.820 -0.024 0.000 1.929 161 A HA 0.060 4.393 4.320 0.022 0.000 0.216 161 A C 0.895 178.465 177.584 -0.023 0.000 1.176 161 A CA 1.605 53.617 52.037 -0.041 0.000 0.628 161 A CB -0.008 18.942 19.000 -0.082 0.000 0.816 161 A HN 0.374 nan 8.150 nan 0.000 0.444 162 D N -2.352 118.048 120.400 0.000 0.000 2.381 162 D HA 0.318 4.971 4.640 0.022 0.000 0.245 162 D C -2.556 173.778 176.300 0.058 0.000 1.297 162 D CA -1.508 52.514 54.000 0.037 0.000 0.931 162 D CB 1.165 42.013 40.800 0.080 0.000 1.334 162 D HN -0.082 nan 8.370 nan 0.000 0.535 163 P HA -0.008 nan 4.420 nan 0.000 0.228 163 P C 0.987 178.325 177.300 0.064 0.000 1.151 163 P CA 0.610 63.740 63.100 0.051 0.000 0.770 163 P CB 0.469 32.190 31.700 0.035 0.000 0.786 164 S N -1.059 114.683 115.700 0.069 0.000 2.470 164 S HA 0.178 4.662 4.470 0.022 0.000 0.225 164 S C 1.128 175.785 174.600 0.095 0.000 1.006 164 S CA 0.086 58.330 58.200 0.072 0.000 0.934 164 S CB -0.333 62.904 63.200 0.062 0.000 0.778 164 S HN 0.155 nan 8.310 nan 0.000 0.517 165 A N 1.968 124.867 122.820 0.132 0.000 2.354 165 A HA 0.385 4.718 4.320 0.022 0.000 0.269 165 A C 0.070 177.754 177.584 0.166 0.000 1.109 165 A CA -0.353 51.789 52.037 0.176 0.000 0.800 165 A CB 0.263 19.455 19.000 0.320 0.000 1.045 165 A HN 0.277 nan 8.150 nan 0.000 0.489 166 K N 1.712 122.202 120.400 0.150 0.000 2.339 166 K HA 0.337 4.670 4.320 0.022 0.000 0.286 166 K C -0.962 175.770 176.600 0.219 0.000 1.050 166 K CA 0.200 56.583 56.287 0.160 0.000 0.956 166 K CB 0.569 33.147 32.500 0.131 0.000 0.990 166 K HN 0.580 nan 8.250 nan 0.000 0.475 167 L N 4.244 125.621 121.223 0.257 0.000 2.257 167 L HA 0.313 4.666 4.340 0.022 0.000 0.290 167 L C -0.440 176.701 176.870 0.450 0.000 1.044 167 L CA -0.890 54.167 54.840 0.361 0.000 0.810 167 L CB 0.940 43.261 42.059 0.436 0.000 1.193 167 L HN 0.654 nan 8.230 nan 0.000 0.425 168 c N 2.230 121.074 118.600 0.407 0.000 2.411 168 c HA 0.406 4.989 4.570 0.022 0.000 0.330 168 c C -0.080 174.298 174.090 0.481 0.000 1.224 168 c CA -0.909 55.633 56.329 0.356 0.000 1.770 168 c CB 1.193 43.814 42.510 0.186 0.000 2.297 168 c HN 0.600 nan 8.230 nan 0.000 0.507 169 Y N 2.855 123.367 120.300 0.353 0.000 2.326 169 Y HA 0.482 5.046 4.550 0.023 0.000 0.337 169 Y C -0.039 175.887 175.900 0.044 0.000 1.023 169 Y CA 0.062 58.330 58.100 0.280 0.000 1.143 169 Y CB 0.441 39.027 38.460 0.210 0.000 1.183 169 Y HN 0.790 nan 8.280 nan 0.000 0.485 170 N N 4.176 122.409 118.700 -0.779 0.000 2.284 170 N HA 0.406 5.159 4.740 0.022 0.000 0.300 170 N C -2.035 173.108 175.510 -0.612 0.000 1.047 170 N CA -0.368 52.365 53.050 -0.529 0.000 0.821 170 N CB 1.366 39.670 38.487 -0.305 0.000 1.337 170 N HN 0.758 nan 8.380 nan 0.000 0.482 171 D N 0.179 120.376 120.400 -0.340 0.000 2.671 171 D HA 0.269 4.922 4.640 0.022 0.000 0.273 171 D C -1.486 174.803 176.300 -0.019 0.000 1.264 171 D CA -0.271 53.653 54.000 -0.126 0.000 0.788 171 D CB 0.922 41.734 40.800 0.021 0.000 1.324 171 D HN 0.417 nan 8.370 nan 0.000 0.424 172 Y N -0.467 119.851 120.300 0.029 0.000 2.621 172 Y HA 0.571 5.136 4.550 0.025 0.000 0.334 172 Y C 0.525 176.482 175.900 0.095 0.000 1.074 172 Y CA -0.903 57.219 58.100 0.037 0.000 1.149 172 Y CB 0.638 39.170 38.460 0.120 0.000 1.302 172 Y HN 0.282 nan 8.280 nan 0.000 0.501 173 N N -0.547 118.243 118.700 0.150 0.000 2.725 173 N HA -0.158 4.595 4.740 0.022 0.000 0.249 173 N C -0.175 175.368 175.510 0.054 0.000 1.103 173 N CA 1.259 54.361 53.050 0.086 0.000 0.707 173 N CB -1.504 37.143 38.487 0.266 0.000 1.043 173 N HN 0.969 nan 8.380 nan 0.000 0.553 174 V N -4.051 115.891 119.914 0.047 0.000 3.078 174 V HA 0.382 4.515 4.120 0.022 0.000 0.344 174 V C 1.134 177.406 176.094 0.296 0.000 1.409 174 V CA -0.066 62.323 62.300 0.148 0.000 1.146 174 V CB 0.761 32.648 31.823 0.107 0.000 1.126 174 V HN -0.037 nan 8.190 nan 0.000 0.513 175 E N 0.823 121.084 120.200 0.102 0.000 2.276 175 E HA 0.155 4.518 4.350 0.022 0.000 0.193 175 E C 1.027 177.656 176.600 0.049 0.000 0.983 175 E CA 0.228 56.659 56.400 0.052 0.000 0.861 175 E CB 0.031 29.496 29.700 -0.393 0.000 0.817 175 E HN 0.567 nan 8.360 nan 0.000 0.485 176 N N 0.771 119.382 118.700 -0.149 0.000 2.408 176 N HA -0.061 4.692 4.740 0.022 0.000 0.257 176 N C 0.109 175.662 175.510 0.072 0.000 1.064 176 N CA -0.125 52.814 53.050 -0.185 0.000 0.952 176 N CB 0.315 38.383 38.487 -0.699 0.000 1.093 176 N HN 0.268 nan 8.380 nan 0.000 0.490 177 W N 3.510 124.809 121.300 -0.002 0.000 2.331 177 W HA -0.219 4.454 4.660 0.021 0.000 0.291 177 W C 1.162 177.718 176.519 0.062 0.000 1.214 177 W CA 1.963 59.329 57.345 0.036 0.000 1.228 177 W CB 0.104 29.558 29.460 -0.010 0.000 1.135 177 W HN 0.628 nan 8.180 nan 0.000 0.537 178 T N -3.070 111.506 114.554 0.037 0.000 3.088 178 T HA -0.094 4.269 4.350 0.022 0.000 0.259 178 T C 0.272 175.042 174.700 0.117 0.000 1.122 178 T CA -0.070 62.029 62.100 -0.001 0.000 1.095 178 T CB -0.590 68.350 68.868 0.119 0.000 0.930 178 T HN -0.061 nan 8.240 nan 0.000 0.508 179 W N 1.337 122.563 121.300 -0.123 0.000 2.218 179 W HA 0.706 5.379 4.660 0.021 0.000 0.326 179 W C 1.600 178.035 176.519 -0.140 0.000 1.276 179 W CA -1.247 56.043 57.345 -0.092 0.000 1.210 179 W CB 0.468 29.910 29.460 -0.030 0.000 1.143 179 W HN 0.187 nan 8.180 nan 0.000 0.563 180 A N 2.895 125.720 122.820 0.009 0.000 1.940 180 A HA -0.242 4.091 4.320 0.022 0.000 0.219 180 A C 2.044 179.598 177.584 -0.049 0.000 1.176 180 A CA 1.919 53.919 52.037 -0.061 0.000 0.631 180 A CB -0.498 18.447 19.000 -0.092 0.000 0.814 180 A HN 0.716 nan 8.150 nan 0.000 0.446 181 K N -0.968 119.455 120.400 0.038 0.000 2.057 181 K HA -0.127 4.207 4.320 0.022 0.000 0.207 181 K C 2.058 178.617 176.600 -0.069 0.000 1.049 181 K CA 1.770 58.053 56.287 -0.006 0.000 0.931 181 K CB -0.307 32.266 32.500 0.120 0.000 0.714 181 K HN 0.491 nan 8.250 nan 0.000 0.440 182 T N 1.496 116.090 114.554 0.067 0.000 2.684 182 T HA -0.149 4.214 4.350 0.022 0.000 0.267 182 T C 1.792 176.509 174.700 0.029 0.000 1.036 182 T CA 1.158 63.329 62.100 0.118 0.000 1.148 182 T CB -0.152 68.815 68.868 0.166 0.000 0.863 182 T HN 0.263 nan 8.240 nan 0.000 0.436 183 Q N 0.665 120.383 119.800 -0.136 0.000 2.167 183 Q HA 0.075 4.428 4.340 0.022 0.000 0.202 183 Q C 2.704 178.606 176.000 -0.164 0.000 0.970 183 Q CA 1.383 57.063 55.803 -0.204 0.000 0.855 183 Q CB -0.701 27.870 28.738 -0.278 0.000 0.911 183 Q HN 0.597 nan 8.270 nan 0.000 0.438 184 A N 0.868 123.516 122.820 -0.286 0.000 1.902 184 A HA -0.165 4.168 4.320 0.022 0.000 0.217 184 A C 2.129 179.287 177.584 -0.709 0.000 1.181 184 A CA 1.597 53.335 52.037 -0.499 0.000 0.623 184 A CB -0.540 18.036 19.000 -0.707 0.000 0.818 184 A HN 0.386 nan 8.150 nan 0.000 0.443 185 M N -2.115 117.065 119.600 -0.699 0.000 2.132 185 M HA -0.141 4.352 4.480 0.022 0.000 0.263 185 M C 2.111 178.434 176.300 0.038 0.000 1.065 185 M CA 2.032 57.107 55.300 -0.375 0.000 1.122 185 M CB -0.288 32.272 32.600 -0.067 0.000 1.365 185 M HN 0.540 nan 8.290 nan 0.000 0.411 186 Y N 1.208 121.535 120.300 0.045 0.000 2.128 186 Y HA -0.305 4.258 4.550 0.022 0.000 0.284 186 Y C 2.270 178.039 175.900 -0.217 0.000 1.154 186 Y CA 2.447 60.422 58.100 -0.208 0.000 1.149 186 Y CB -0.708 37.565 38.460 -0.312 0.000 0.976 186 Y HN 0.436 nan 8.280 nan 0.000 0.505 187 N N 0.006 118.609 118.700 -0.162 0.000 2.166 187 N HA -0.242 4.511 4.740 0.022 0.000 0.186 187 N C 2.106 177.450 175.510 -0.276 0.000 1.019 187 N CA 1.459 54.381 53.050 -0.214 0.000 0.856 187 N CB -0.265 38.152 38.487 -0.117 0.000 0.993 187 N HN 0.552 nan 8.380 nan 0.000 0.426 188 M N 0.739 120.154 119.600 -0.309 0.000 2.086 188 M HA -0.135 4.358 4.480 0.022 0.000 0.261 188 M C 1.905 177.786 176.300 -0.698 0.000 1.067 188 M CA 1.340 56.341 55.300 -0.497 0.000 1.116 188 M CB -0.006 32.311 32.600 -0.472 0.000 1.348 188 M HN -0.034 nan 8.290 nan 0.000 0.407 189 V N 0.596 120.213 119.914 -0.496 0.000 2.343 189 V HA -0.276 3.857 4.120 0.022 0.000 0.247 189 V C 2.489 178.425 176.094 -0.264 0.000 1.051 189 V CA 2.260 64.356 62.300 -0.339 0.000 1.036 189 V CB -1.077 30.709 31.823 -0.062 0.000 0.654 189 V HN 0.562 nan 8.190 nan 0.000 0.451 190 R N 0.421 120.690 120.500 -0.384 0.000 2.083 190 R HA -0.250 4.103 4.340 0.022 0.000 0.237 190 R C 2.142 178.344 176.300 -0.163 0.000 1.137 190 R CA 2.389 58.293 56.100 -0.327 0.000 0.951 190 R CB -0.504 29.514 30.300 -0.470 0.000 0.851 190 R HN 0.613 nan 8.270 nan 0.000 0.434 191 D N -0.482 119.826 120.400 -0.152 0.000 2.117 191 D HA -0.187 4.466 4.640 0.022 0.000 0.197 191 D C 1.658 178.028 176.300 0.117 0.000 0.987 191 D CA 1.245 55.226 54.000 -0.031 0.000 0.829 191 D CB -0.092 40.683 40.800 -0.042 0.000 0.961 191 D HN 0.180 nan 8.370 nan 0.000 0.460 192 F N 1.093 120.966 119.950 -0.128 0.000 2.095 192 F HA -0.076 4.464 4.527 0.022 0.000 0.298 192 F C 2.321 178.056 175.800 -0.107 0.000 1.104 192 F CA 0.941 58.861 58.000 -0.133 0.000 1.232 192 F CB -0.727 38.153 39.000 -0.201 0.000 0.987 192 F HN 0.010 nan 8.300 nan 0.000 0.475 193 K N -0.010 120.444 120.400 0.090 0.000 2.147 193 K HA -0.133 4.200 4.320 0.022 0.000 0.205 193 K C 1.954 178.559 176.600 0.009 0.000 1.049 193 K CA 0.735 57.036 56.287 0.023 0.000 0.936 193 K CB -0.472 32.024 32.500 -0.007 0.000 0.722 193 K HN 0.336 nan 8.250 nan 0.000 0.446 194 Q N 0.341 120.145 119.800 0.007 0.000 2.119 194 Q HA -0.059 4.294 4.340 0.022 0.000 0.201 194 Q C 1.642 177.646 176.000 0.007 0.000 0.972 194 Q CA 1.188 56.992 55.803 0.001 0.000 0.847 194 Q CB 0.006 28.741 28.738 -0.004 0.000 0.903 194 Q HN 0.304 nan 8.270 nan 0.000 0.433 195 R N -0.798 119.713 120.500 0.017 0.000 2.359 195 R HA 0.180 4.533 4.340 0.022 0.000 0.231 195 R C 0.745 177.032 176.300 -0.021 0.000 0.913 195 R CA 0.492 56.594 56.100 0.004 0.000 1.075 195 R CB 0.545 30.855 30.300 0.015 0.000 1.087 195 R HN 0.327 nan 8.270 nan 0.000 0.515 196 G N 1.108 109.894 108.800 -0.022 0.000 2.136 196 G HA2 -0.252 3.722 3.960 0.022 0.000 0.242 196 G HA3 -0.252 3.722 3.960 0.022 0.000 0.242 196 G C 0.199 175.053 174.900 -0.076 0.000 0.989 196 G CA 0.011 45.090 45.100 -0.036 0.000 0.682 196 G HN 0.144 nan 8.290 nan 0.000 0.522 197 V N 2.356 122.185 119.914 -0.141 0.000 2.572 197 V HA 0.362 4.495 4.120 0.022 0.000 0.291 197 V C -1.085 174.884 176.094 -0.209 0.000 1.039 197 V CA -0.740 61.385 62.300 -0.292 0.000 1.055 197 V CB 1.220 32.596 31.823 -0.746 0.000 0.969 197 V HN 0.270 nan 8.190 nan 0.000 0.482 198 P HA 0.337 nan 4.420 nan 0.000 0.268 198 P C -0.625 176.675 177.300 -0.001 0.000 1.541 198 P CA 0.197 63.283 63.100 -0.023 0.000 1.093 198 P CB 0.500 32.226 31.700 0.044 0.000 1.551 199 I N 2.498 123.027 120.570 -0.069 0.000 2.466 199 I HA 0.296 4.479 4.170 0.022 0.000 0.289 199 I C 0.012 176.157 176.117 0.046 0.000 1.026 199 I CA -0.631 60.608 61.300 -0.102 0.000 1.078 199 I CB 2.187 40.005 38.000 -0.303 0.000 1.249 199 I HN -0.008 nan 8.210 nan 0.000 0.429 200 D N 5.785 126.260 120.400 0.126 0.000 2.454 200 D HA 0.146 4.799 4.640 0.022 0.000 0.214 200 D C -0.065 176.317 176.300 0.137 0.000 1.088 200 D CA 0.408 54.484 54.000 0.126 0.000 0.855 200 D CB 0.822 41.706 40.800 0.140 0.000 1.025 200 D HN 0.459 nan 8.370 nan 0.000 0.502 201 c N 0.235 118.931 118.600 0.160 0.000 3.239 201 c HA 0.643 5.226 4.570 0.022 0.000 0.329 201 c C -1.604 172.575 174.090 0.148 0.000 1.252 201 c CA -0.490 55.934 56.329 0.157 0.000 1.323 201 c CB 1.107 43.712 42.510 0.159 0.000 1.663 201 c HN -0.102 nan 8.230 nan 0.000 0.487 202 V N 3.527 123.500 119.914 0.099 0.000 2.487 202 V HA 0.768 4.901 4.120 0.022 0.000 0.298 202 V C 0.813 176.811 176.094 -0.160 0.000 1.028 202 V CA 0.349 62.610 62.300 -0.066 0.000 0.860 202 V CB 1.718 33.394 31.823 -0.244 0.000 0.991 202 V HN 1.272 nan 8.190 nan 0.000 0.427 203 G N 3.325 111.979 108.800 -0.245 0.000 2.335 203 G HA2 0.623 4.596 3.960 0.022 0.000 0.316 203 G HA3 0.623 4.596 3.960 0.022 0.000 0.316 203 G C -1.083 173.567 174.900 -0.416 0.000 1.129 203 G CA -0.251 44.734 45.100 -0.191 0.000 0.899 203 G HN 0.446 nan 8.290 nan 0.000 0.448 204 F N 1.462 121.393 119.950 -0.032 0.000 2.332 204 F HA 0.280 4.820 4.527 0.021 0.000 0.368 204 F C 1.673 177.395 175.800 -0.130 0.000 1.110 204 F CA -0.565 57.419 58.000 -0.027 0.000 1.087 204 F CB 1.955 41.062 39.000 0.178 0.000 1.235 204 F HN 0.531 nan 8.300 nan 0.000 0.470 205 Q N 1.224 120.952 119.800 -0.119 0.000 2.135 205 Q HA -0.164 4.189 4.340 0.022 0.000 0.204 205 Q C 0.732 176.412 176.000 -0.534 0.000 0.981 205 Q CA 1.521 57.120 55.803 -0.340 0.000 0.856 205 Q CB -0.110 28.463 28.738 -0.276 0.000 0.902 205 Q HN 0.783 nan 8.270 nan 0.000 0.425 206 S N 0.131 115.503 115.700 -0.547 0.000 3.812 206 S HA -0.111 4.372 4.470 0.022 0.000 0.341 206 S C -0.732 173.257 174.600 -1.019 0.000 1.057 206 S CA 0.063 57.656 58.200 -1.012 0.000 1.015 206 S CB -1.626 61.248 63.200 -0.544 0.000 0.893 206 S HN 0.434 nan 8.310 nan 0.000 0.476 207 H N 0.671 119.437 119.070 -0.507 0.000 3.092 207 H HA 0.290 4.858 4.556 0.021 0.000 0.263 207 H C 0.098 175.292 175.328 -0.223 0.000 1.611 207 H CA -0.042 55.878 56.048 -0.213 0.000 1.457 207 H CB -0.491 29.274 29.762 0.004 0.000 1.731 207 H HN 0.294 nan 8.280 nan 0.000 0.532 208 F N 2.999 122.987 119.950 0.064 0.000 2.410 208 F HA 0.152 4.690 4.527 0.019 0.000 0.348 208 F C 0.919 176.740 175.800 0.036 0.000 1.106 208 F CA -0.516 57.490 58.000 0.010 0.000 1.163 208 F CB 0.826 39.799 39.000 -0.046 0.000 1.129 208 F HN 0.522 nan 8.300 nan 0.000 0.516 209 N N -1.395 117.445 118.700 0.233 0.000 3.277 209 N HA 0.177 4.931 4.740 0.022 0.000 0.278 209 N C 0.136 175.723 175.510 0.129 0.000 1.544 209 N CA -0.445 52.691 53.050 0.144 0.000 0.869 209 N CB 0.624 39.170 38.487 0.097 0.000 1.584 209 N HN 0.206 nan 8.380 nan 0.000 0.564 210 S N -1.680 114.079 115.700 0.097 0.000 2.399 210 S HA 0.002 4.486 4.470 0.022 0.000 0.231 210 S C 1.559 176.230 174.600 0.119 0.000 1.022 210 S CA 1.704 59.960 58.200 0.092 0.000 0.983 210 S CB -1.220 62.022 63.200 0.069 0.000 0.803 210 S HN 0.729 nan 8.310 nan 0.000 0.480 211 G N -0.610 108.269 108.800 0.132 0.000 2.511 211 G HA2 0.116 4.089 3.960 0.022 0.000 0.217 211 G HA3 0.116 4.089 3.960 0.022 0.000 0.217 211 G C 0.462 175.529 174.900 0.280 0.000 1.133 211 G CA 0.432 45.638 45.100 0.178 0.000 0.792 211 G HN 0.516 nan 8.290 nan 0.000 0.539 212 S N 1.701 117.541 115.700 0.234 0.000 2.204 212 S HA 0.358 4.842 4.470 0.022 0.000 0.147 212 S C -2.807 171.876 174.600 0.138 0.000 1.711 212 S CA -0.789 57.523 58.200 0.188 0.000 1.274 212 S CB 2.223 65.530 63.200 0.179 0.000 1.257 212 S HN 0.149 nan 8.310 nan 0.000 0.404 213 P HA 0.162 nan 4.420 nan 0.000 0.277 213 P C -0.413 176.857 177.300 -0.049 0.000 1.240 213 P CA -0.478 62.667 63.100 0.076 0.000 0.798 213 P CB 0.545 32.276 31.700 0.051 0.000 0.979 214 Y N 2.670 122.735 120.300 -0.391 0.000 2.702 214 Y HA 0.058 4.622 4.550 0.022 0.000 0.336 214 Y C 0.227 175.902 175.900 -0.376 0.000 1.235 214 Y CA 0.806 58.413 58.100 -0.821 0.000 1.492 214 Y CB 0.132 37.934 38.460 -1.096 0.000 1.308 214 Y HN 0.348 nan 8.280 nan 0.000 0.589 215 N N 2.246 120.204 118.700 -1.238 0.000 2.225 215 N HA 0.085 4.838 4.740 0.022 0.000 0.298 215 N C 0.306 175.179 175.510 -1.061 0.000 1.076 215 N CA 0.191 52.748 53.050 -0.820 0.000 0.792 215 N CB 2.039 40.287 38.487 -0.398 0.000 1.498 215 N HN 0.768 nan 8.380 nan 0.000 0.474 216 S N 2.253 117.635 115.700 -0.530 0.000 2.440 216 S HA -0.230 4.253 4.470 0.022 0.000 0.240 216 S C 1.194 175.709 174.600 -0.143 0.000 1.014 216 S CA 1.456 59.524 58.200 -0.220 0.000 0.980 216 S CB -0.536 62.648 63.200 -0.027 0.000 0.775 216 S HN 0.771 nan 8.310 nan 0.000 0.499 217 N N 0.943 119.557 118.700 -0.143 0.000 2.571 217 N HA -0.060 4.693 4.740 0.022 0.000 0.189 217 N C 1.003 176.528 175.510 0.024 0.000 1.154 217 N CA 0.319 53.343 53.050 -0.043 0.000 0.907 217 N CB -1.030 37.480 38.487 0.038 0.000 0.977 217 N HN 0.399 nan 8.380 nan 0.000 0.449 218 F N 1.853 121.669 119.950 -0.223 0.000 2.161 218 F HA -0.018 4.522 4.527 0.023 0.000 0.300 218 F C 2.294 178.011 175.800 -0.140 0.000 1.089 218 F CA 0.941 58.849 58.000 -0.153 0.000 1.282 218 F CB -0.400 38.542 39.000 -0.097 0.000 1.010 218 F HN 0.123 nan 8.300 nan 0.000 0.485 219 R N -0.557 119.890 120.500 -0.088 0.000 2.096 219 R HA -0.138 4.216 4.340 0.022 0.000 0.235 219 R C 2.030 178.194 176.300 -0.227 0.000 1.127 219 R CA 1.967 57.942 56.100 -0.208 0.000 0.968 219 R CB -0.436 29.793 30.300 -0.119 0.000 0.861 219 R HN 0.270 nan 8.270 nan 0.000 0.440 220 T N -0.193 114.235 114.554 -0.210 0.000 2.746 220 T HA -0.106 4.257 4.350 0.022 0.000 0.267 220 T C 1.719 176.157 174.700 -0.436 0.000 1.039 220 T CA 1.816 63.703 62.100 -0.355 0.000 1.142 220 T CB -0.365 68.257 68.868 -0.410 0.000 0.866 220 T HN 0.344 nan 8.240 nan 0.000 0.444 221 T N 2.745 117.188 114.554 -0.185 0.000 2.652 221 T HA -0.034 4.330 4.350 0.022 0.000 0.267 221 T C 2.007 176.734 174.700 0.044 0.000 1.039 221 T CA 1.081 63.241 62.100 0.100 0.000 1.153 221 T CB -0.607 68.469 68.868 0.347 0.000 0.863 221 T HN 0.246 nan 8.240 nan 0.000 0.428 222 L N 0.639 121.701 121.223 -0.268 0.000 2.012 222 L HA -0.200 4.153 4.340 0.022 0.000 0.210 222 L C 2.951 179.770 176.870 -0.085 0.000 1.073 222 L CA 1.569 56.229 54.840 -0.300 0.000 0.748 222 L CB -0.674 41.065 42.059 -0.533 0.000 0.891 222 L HN 0.327 nan 8.230 nan 0.000 0.431 223 Q N -0.231 119.478 119.800 -0.153 0.000 2.061 223 Q HA -0.205 4.148 4.340 0.022 0.000 0.204 223 Q C 2.079 178.030 176.000 -0.082 0.000 0.984 223 Q CA 1.724 57.454 55.803 -0.123 0.000 0.846 223 Q CB -0.160 28.469 28.738 -0.181 0.000 0.902 223 Q HN 0.482 nan 8.270 nan 0.000 0.421 224 N N -0.108 118.492 118.700 -0.166 0.000 2.188 224 N HA -0.095 4.658 4.740 0.022 0.000 0.184 224 N C 1.426 176.998 175.510 0.103 0.000 1.018 224 N CA 1.038 53.983 53.050 -0.174 0.000 0.858 224 N CB -0.271 37.800 38.487 -0.694 0.000 0.989 224 N HN 0.161 nan 8.380 nan 0.000 0.426 225 F N 1.359 121.431 119.950 0.204 0.000 2.146 225 F HA -0.029 4.512 4.527 0.023 0.000 0.298 225 F C 2.366 178.259 175.800 0.155 0.000 1.096 225 F CA 0.979 59.149 58.000 0.283 0.000 1.275 225 F CB -0.528 38.714 39.000 0.403 0.000 1.008 225 F HN 0.005 nan 8.300 nan 0.000 0.480 226 A N 0.060 123.038 122.820 0.263 0.000 1.940 226 A HA -0.152 4.181 4.320 0.022 0.000 0.219 226 A C 2.339 179.980 177.584 0.095 0.000 1.176 226 A CA 1.761 53.885 52.037 0.146 0.000 0.631 226 A CB -1.296 17.749 19.000 0.075 0.000 0.814 226 A HN 0.313 nan 8.150 nan 0.000 0.446 227 A N -0.583 122.280 122.820 0.071 0.000 2.121 227 A HA 0.097 4.430 4.320 0.022 0.000 0.218 227 A C 1.914 179.521 177.584 0.039 0.000 1.154 227 A CA 1.114 53.175 52.037 0.039 0.000 0.679 227 A CB -0.509 18.500 19.000 0.016 0.000 0.795 227 A HN 0.490 nan 8.150 nan 0.000 0.458 228 L N -1.353 119.900 121.223 0.050 0.000 2.552 228 L HA 0.121 4.474 4.340 0.022 0.000 0.227 228 L C 1.532 178.418 176.870 0.026 0.000 1.146 228 L CA 0.626 55.468 54.840 0.005 0.000 0.858 228 L CB -0.293 41.735 42.059 -0.052 0.000 0.969 228 L HN 0.581 nan 8.230 nan 0.000 0.451 229 G N 0.832 109.663 108.800 0.053 0.000 2.164 229 G HA2 -0.176 3.797 3.960 0.022 0.000 0.212 229 G HA3 -0.176 3.797 3.960 0.022 0.000 0.212 229 G C -0.083 174.861 174.900 0.073 0.000 1.031 229 G CA 0.002 45.133 45.100 0.053 0.000 0.730 229 G HN 0.215 nan 8.290 nan 0.000 0.501 230 V N -3.193 116.786 119.914 0.108 0.000 2.914 230 V HA 0.864 4.997 4.120 0.022 0.000 0.314 230 V C -0.093 176.083 176.094 0.137 0.000 1.084 230 V CA -1.569 60.808 62.300 0.130 0.000 0.963 230 V CB 2.095 34.018 31.823 0.167 0.000 1.025 230 V HN 0.044 nan 8.190 nan 0.000 0.432 231 D N 1.661 122.137 120.400 0.127 0.000 2.344 231 D HA 0.537 5.190 4.640 0.022 0.000 0.244 231 D C 0.080 176.474 176.300 0.158 0.000 1.134 231 D CA 0.202 54.276 54.000 0.123 0.000 0.930 231 D CB 1.925 42.793 40.800 0.113 0.000 1.175 231 D HN 0.982 nan 8.370 nan 0.000 0.437 232 V N -2.701 117.302 119.914 0.148 0.000 2.914 232 V HA 0.945 5.078 4.120 0.022 0.000 0.314 232 V C -0.836 175.349 176.094 0.153 0.000 1.084 232 V CA -0.936 61.489 62.300 0.208 0.000 0.963 232 V CB 1.566 33.530 31.823 0.235 0.000 1.025 232 V HN 0.678 nan 8.190 nan 0.000 0.432 233 A N 3.680 126.630 122.820 0.217 0.000 2.549 233 A HA 0.871 5.204 4.320 0.022 0.000 0.297 233 A C -1.041 176.671 177.584 0.213 0.000 1.061 233 A CA -0.701 51.426 52.037 0.150 0.000 0.690 233 A CB 1.591 20.696 19.000 0.174 0.000 1.287 233 A HN 0.973 nan 8.150 nan 0.000 0.402 234 I N 2.326 122.971 120.570 0.126 0.000 2.304 234 I HA 0.262 4.445 4.170 0.022 0.000 0.291 234 I C 1.417 177.572 176.117 0.063 0.000 1.018 234 I CA 0.090 61.481 61.300 0.151 0.000 1.260 234 I CB 1.704 39.792 38.000 0.146 0.000 1.390 234 I HN 0.884 nan 8.210 nan 0.000 0.475 235 T N 0.614 115.171 114.554 0.004 0.000 2.990 235 T HA 0.220 4.583 4.350 0.022 0.000 0.249 235 T C 0.768 175.399 174.700 -0.115 0.000 1.039 235 T CA 0.149 62.219 62.100 -0.050 0.000 1.036 235 T CB 0.140 68.944 68.868 -0.107 0.000 0.994 235 T HN 0.582 nan 8.240 nan 0.000 0.489 236 E N 0.912 120.967 120.200 -0.241 0.000 3.586 236 E HA 0.298 4.661 4.350 0.022 0.000 0.175 236 E C -1.023 175.407 176.600 -0.284 0.000 0.980 236 E CA -0.472 55.729 56.400 -0.332 0.000 1.391 236 E CB 0.704 29.806 29.700 -0.997 0.000 1.101 236 E HN 0.215 nan 8.360 nan 0.000 0.440 237 L N 3.005 124.185 121.223 -0.071 0.000 2.540 237 L HA 0.107 4.460 4.340 0.022 0.000 0.276 237 L C -0.544 176.443 176.870 0.196 0.000 1.212 237 L CA 0.792 55.629 54.840 -0.006 0.000 0.893 237 L CB 0.119 42.257 42.059 0.131 0.000 1.138 237 L HN 0.162 nan 8.230 nan 0.000 0.491 238 D N 4.163 124.667 120.400 0.173 0.000 2.654 238 D HA 0.542 5.195 4.640 0.022 0.000 0.231 238 D C -1.052 175.365 176.300 0.194 0.000 1.239 238 D CA -0.403 53.794 54.000 0.327 0.000 0.790 238 D CB 0.683 41.781 40.800 0.497 0.000 1.480 238 D HN 0.407 nan 8.370 nan 0.000 0.442 239 I N 0.424 121.095 120.570 0.169 0.000 2.534 239 I HA 0.222 4.405 4.170 0.022 0.000 0.286 239 I C -0.310 175.893 176.117 0.144 0.000 1.094 239 I CA -0.964 60.390 61.300 0.089 0.000 1.055 239 I CB 2.146 40.034 38.000 -0.187 0.000 1.225 239 I HN 0.408 nan 8.210 nan 0.000 0.435 240 Q N 4.549 124.425 119.800 0.128 0.000 2.269 240 Q HA 0.121 4.474 4.340 0.022 0.000 0.300 240 Q C 1.249 177.310 176.000 0.100 0.000 1.070 240 Q CA 1.683 57.547 55.803 0.103 0.000 0.957 240 Q CB 0.435 29.220 28.738 0.079 0.000 1.131 240 Q HN 1.014 nan 8.270 nan 0.000 0.377 241 G N 3.116 111.979 108.800 0.105 0.000 2.205 241 G HA2 -0.355 3.618 3.960 0.022 0.000 0.261 241 G HA3 -0.355 3.618 3.960 0.022 0.000 0.261 241 G C 0.534 175.514 174.900 0.134 0.000 0.980 241 G CA 0.266 45.426 45.100 0.099 0.000 0.632 241 G HN 1.913 nan 8.290 nan 0.000 0.533 242 A N -0.583 122.359 122.820 0.202 0.000 2.511 242 A HA 0.042 4.375 4.320 0.022 0.000 0.297 242 A C -0.581 177.159 177.584 0.260 0.000 1.476 242 A CA 1.377 53.614 52.037 0.333 0.000 0.757 242 A CB -1.483 17.692 19.000 0.291 0.000 1.072 242 A HN 1.284 nan 8.150 nan 0.000 0.413 243 P HA 0.329 nan 4.420 nan 0.000 0.268 243 P C 1.115 178.511 177.300 0.160 0.000 1.204 243 P CA 0.628 63.798 63.100 0.117 0.000 0.768 243 P CB 0.990 32.722 31.700 0.054 0.000 0.842 244 A N 3.822 126.702 122.820 0.100 0.000 1.933 244 A HA -0.194 4.139 4.320 0.022 0.000 0.218 244 A C 2.284 179.901 177.584 0.056 0.000 1.175 244 A CA 2.244 54.328 52.037 0.080 0.000 0.628 244 A CB -1.551 17.465 19.000 0.027 0.000 0.814 244 A HN 0.658 nan 8.150 nan 0.000 0.444 245 S N -0.456 115.254 115.700 0.018 0.000 2.353 245 S HA -0.185 4.298 4.470 0.022 0.000 0.222 245 S C 1.875 176.425 174.600 -0.083 0.000 1.035 245 S CA 2.055 60.242 58.200 -0.022 0.000 1.025 245 S CB -1.411 61.778 63.200 -0.019 0.000 0.902 245 S HN 0.512 nan 8.310 nan 0.000 0.440 246 T N 0.617 115.096 114.554 -0.125 0.000 2.821 246 T HA 0.003 4.366 4.350 0.022 0.000 0.267 246 T C 1.534 176.030 174.700 -0.339 0.000 1.046 246 T CA 1.398 63.289 62.100 -0.348 0.000 1.139 246 T CB -0.596 68.065 68.868 -0.345 0.000 0.871 246 T HN 0.412 nan 8.240 nan 0.000 0.454 247 Y N 1.703 121.917 120.300 -0.144 0.000 2.181 247 Y HA -0.036 4.526 4.550 0.019 0.000 0.288 247 Y C 2.753 178.603 175.900 -0.083 0.000 1.146 247 Y CA 0.783 58.842 58.100 -0.069 0.000 1.164 247 Y CB -0.780 37.672 38.460 -0.013 0.000 0.982 247 Y HN 0.211 nan 8.280 nan 0.000 0.515 248 A N 0.108 122.962 122.820 0.058 0.000 1.933 248 A HA -0.206 4.127 4.320 0.022 0.000 0.218 248 A C 2.079 179.634 177.584 -0.049 0.000 1.175 248 A CA 1.823 53.861 52.037 0.001 0.000 0.628 248 A CB -0.660 18.330 19.000 -0.017 0.000 0.814 248 A HN 0.450 nan 8.150 nan 0.000 0.444 249 N N 0.287 118.898 118.700 -0.149 0.000 2.069 249 N HA -0.131 4.622 4.740 0.022 0.000 0.191 249 N C 1.688 177.109 175.510 -0.148 0.000 1.031 249 N CA 1.678 54.613 53.050 -0.192 0.000 0.852 249 N CB -0.721 37.529 38.487 -0.396 0.000 1.018 249 N HN 0.257 nan 8.380 nan 0.000 0.423 250 V N 1.042 120.813 119.914 -0.238 0.000 2.343 250 V HA -0.203 3.930 4.120 0.022 0.000 0.247 250 V C 2.177 178.328 176.094 0.094 0.000 1.051 250 V CA 1.851 64.164 62.300 0.021 0.000 1.036 250 V CB -1.003 30.852 31.823 0.055 0.000 0.654 250 V HN 0.360 nan 8.190 nan 0.000 0.451 251 T N 0.330 114.936 114.554 0.088 0.000 2.684 251 T HA -0.181 4.182 4.350 0.022 0.000 0.267 251 T C 1.829 176.552 174.700 0.038 0.000 1.036 251 T CA 1.660 63.822 62.100 0.103 0.000 1.148 251 T CB -0.390 68.549 68.868 0.118 0.000 0.863 251 T HN 0.416 nan 8.240 nan 0.000 0.436 252 N N 1.231 119.939 118.700 0.014 0.000 2.244 252 N HA -0.084 4.669 4.740 0.022 0.000 0.183 252 N C 1.499 176.997 175.510 -0.020 0.000 1.016 252 N CA 0.893 53.940 53.050 -0.006 0.000 0.866 252 N CB -0.353 38.129 38.487 -0.008 0.000 0.980 252 N HN 0.389 nan 8.380 nan 0.000 0.430 253 D N 0.366 120.758 120.400 -0.013 0.000 2.097 253 D HA -0.114 4.539 4.640 0.022 0.000 0.195 253 D C 2.071 178.285 176.300 -0.144 0.000 0.989 253 D CA 0.602 54.558 54.000 -0.074 0.000 0.827 253 D CB -0.629 40.133 40.800 -0.063 0.000 0.966 253 D HN 0.219 nan 8.370 nan 0.000 0.456 254 C N 0.669 119.897 119.300 -0.120 0.000 2.429 254 C HA -0.066 4.407 4.460 0.022 0.000 0.277 254 C C 2.780 177.716 174.990 -0.090 0.000 1.262 254 C CA 0.362 59.303 59.018 -0.129 0.000 1.733 254 C CB -1.277 26.411 27.740 -0.087 0.000 2.010 254 C HN 0.283 nan 8.230 nan 0.000 0.483 255 L N 1.138 122.328 121.223 -0.055 0.000 2.265 255 L HA -0.052 4.301 4.340 0.022 0.000 0.215 255 L C 2.811 179.652 176.870 -0.049 0.000 1.117 255 L CA 1.363 56.178 54.840 -0.042 0.000 0.782 255 L CB -0.544 41.501 42.059 -0.024 0.000 0.914 255 L HN 0.482 nan 8.230 nan 0.000 0.441 256 A N -0.899 121.883 122.820 -0.063 0.000 2.169 256 A HA 0.171 4.505 4.320 0.022 0.000 0.212 256 A C 0.818 178.358 177.584 -0.073 0.000 1.153 256 A CA 0.243 52.242 52.037 -0.063 0.000 0.756 256 A CB 0.063 19.023 19.000 -0.067 0.000 0.813 256 A HN 0.123 nan 8.150 nan 0.000 0.471 257 V N 0.422 120.284 119.914 -0.086 0.000 2.350 257 V HA 0.180 4.314 4.120 0.022 0.000 0.285 257 V C 1.051 177.109 176.094 -0.060 0.000 1.014 257 V CA -0.147 62.102 62.300 -0.086 0.000 0.831 257 V CB 1.139 32.886 31.823 -0.127 0.000 1.000 257 V HN 0.375 nan 8.190 nan 0.000 0.433 258 S N 3.765 119.441 115.700 -0.040 0.000 2.383 258 S HA -0.140 4.343 4.470 0.022 0.000 0.229 258 S C 1.704 176.296 174.600 -0.014 0.000 1.030 258 S CA 1.499 59.684 58.200 -0.024 0.000 1.002 258 S CB -0.167 63.025 63.200 -0.014 0.000 0.829 258 S HN 0.715 nan 8.310 nan 0.000 0.467 259 R N -0.207 120.288 120.500 -0.007 0.000 2.335 259 R HA 0.186 4.539 4.340 0.022 0.000 0.223 259 R C 0.116 176.421 176.300 0.009 0.000 0.940 259 R CA -0.171 55.938 56.100 0.015 0.000 1.086 259 R CB -0.276 30.047 30.300 0.039 0.000 1.073 259 R HN 0.258 nan 8.270 nan 0.000 0.504 260 C N 1.604 120.885 119.300 -0.032 0.000 2.442 260 C HA 0.200 4.673 4.460 0.022 0.000 0.362 260 C C 1.868 176.809 174.990 -0.082 0.000 1.242 260 C CA -0.607 58.375 59.018 -0.060 0.000 1.741 260 C CB -0.933 26.740 27.740 -0.112 0.000 2.378 260 C HN 0.541 nan 8.230 nan 0.000 0.549 261 L N 5.373 126.553 121.223 -0.071 0.000 2.156 261 L HA 0.257 4.610 4.340 0.022 0.000 0.208 261 L C 1.533 178.130 176.870 -0.455 0.000 1.095 261 L CA 1.122 55.905 54.840 -0.095 0.000 0.770 261 L CB -0.683 41.440 42.059 0.108 0.000 0.914 261 L HN 0.947 nan 8.230 nan 0.000 0.439 262 G N -0.583 107.825 108.800 -0.654 0.000 2.324 262 G HA2 0.347 4.320 3.960 0.022 0.000 0.293 262 G HA3 0.347 4.320 3.960 0.022 0.000 0.293 262 G C -1.819 172.667 174.900 -0.689 0.000 1.297 262 G CA -0.788 43.658 45.100 -1.090 0.000 0.853 262 G HN -0.103 nan 8.290 nan 0.000 0.535 263 I N 0.522 120.735 120.570 -0.596 0.000 2.533 263 I HA 0.493 4.676 4.170 0.022 0.000 0.290 263 I C -0.338 175.526 176.117 -0.421 0.000 1.056 263 I CA -0.627 60.429 61.300 -0.406 0.000 1.057 263 I CB 2.665 40.378 38.000 -0.478 0.000 1.240 263 I HN 0.391 nan 8.210 nan 0.000 0.423 264 T N 5.486 119.959 114.554 -0.136 0.000 2.797 264 T HA 0.462 4.825 4.350 0.022 0.000 0.279 264 T C -0.212 174.479 174.700 -0.015 0.000 0.991 264 T CA -0.543 61.516 62.100 -0.068 0.000 0.979 264 T CB 1.587 70.495 68.868 0.067 0.000 0.943 264 T HN 0.379 nan 8.240 nan 0.000 0.444 265 V N 1.154 121.096 119.914 0.047 0.000 2.567 265 V HA 0.473 4.606 4.120 0.022 0.000 0.289 265 V C 0.146 176.371 176.094 0.220 0.000 1.049 265 V CA -1.126 61.312 62.300 0.230 0.000 0.969 265 V CB 1.293 33.362 31.823 0.409 0.000 0.995 265 V HN 1.010 nan 8.190 nan 0.000 0.471 266 W N 5.211 126.548 121.300 0.062 0.000 1.496 266 W HA 0.553 5.224 4.660 0.019 0.000 0.422 266 W C 0.543 177.110 176.519 0.081 0.000 0.638 266 W CA 0.624 57.980 57.345 0.018 0.000 2.105 266 W CB 0.011 29.505 29.460 0.056 0.000 1.639 266 W HN 1.266 nan 8.180 nan 0.000 0.304 267 G N 0.013 108.737 108.800 -0.127 0.000 2.354 267 G HA2 -0.098 3.875 3.960 0.022 0.000 0.582 267 G HA3 -0.098 3.875 3.960 0.022 0.000 0.582 267 G C -0.696 174.237 174.900 0.055 0.000 1.316 267 G CA -0.582 44.465 45.100 -0.088 0.000 0.995 267 G HN 0.054 nan 8.290 nan 0.000 0.573 268 V N 0.307 120.297 119.914 0.126 0.000 2.785 268 V HA 0.352 4.486 4.120 0.022 0.000 0.226 268 V C 1.566 177.877 176.094 0.361 0.000 1.127 268 V CA 1.292 63.727 62.300 0.225 0.000 1.193 268 V CB -0.527 31.294 31.823 -0.004 0.000 0.926 268 V HN 0.712 nan 8.190 nan 0.000 0.507 269 R N 0.982 121.647 120.500 0.276 0.000 2.528 269 R HA 0.207 4.560 4.340 0.022 0.000 0.271 269 R C 0.867 177.304 176.300 0.228 0.000 1.056 269 R CA -0.453 55.809 56.100 0.269 0.000 1.117 269 R CB 0.447 30.863 30.300 0.193 0.000 1.085 269 R HN 0.285 nan 8.270 nan 0.000 0.530 270 D N 0.571 121.092 120.400 0.202 0.000 2.133 270 D HA -0.181 4.472 4.640 0.022 0.000 0.195 270 D C 1.734 178.118 176.300 0.140 0.000 0.997 270 D CA 2.183 56.285 54.000 0.170 0.000 0.840 270 D CB -0.194 40.688 40.800 0.137 0.000 0.947 270 D HN 0.566 nan 8.370 nan 0.000 0.452 271 S N 0.192 115.961 115.700 0.115 0.000 2.474 271 S HA -0.120 4.363 4.470 0.022 0.000 0.235 271 S C 1.308 175.954 174.600 0.077 0.000 0.997 271 S CA 0.771 59.021 58.200 0.083 0.000 0.949 271 S CB -0.004 63.231 63.200 0.059 0.000 0.766 271 S HN 0.114 nan 8.310 nan 0.000 0.517 272 D N 1.651 122.112 120.400 0.102 0.000 2.317 272 D HA 0.093 4.746 4.640 0.022 0.000 0.211 272 D C 0.807 177.177 176.300 0.116 0.000 0.966 272 D CA 0.386 54.434 54.000 0.082 0.000 0.876 272 D CB -0.106 40.776 40.800 0.137 0.000 0.927 272 D HN 0.444 nan 8.370 nan 0.000 0.519 273 S N 1.097 116.903 115.700 0.177 0.000 2.564 273 S HA 0.015 4.498 4.470 0.022 0.000 0.278 273 S C 1.407 176.204 174.600 0.328 0.000 1.333 273 S CA -0.844 57.530 58.200 0.290 0.000 1.048 273 S CB 0.573 63.950 63.200 0.295 0.000 0.900 273 S HN 0.328 nan 8.310 nan 0.000 0.505 274 W N 5.446 126.821 121.300 0.125 0.000 2.421 274 W HA 0.018 4.692 4.660 0.025 0.000 0.270 274 W C 0.445 177.013 176.519 0.082 0.000 1.233 274 W CA 0.471 57.883 57.345 0.113 0.000 1.226 274 W CB -0.761 28.804 29.460 0.175 0.000 1.121 274 W HN 0.657 nan 8.180 nan 0.000 0.579 275 R N 1.424 121.833 120.500 -0.152 0.000 2.834 275 R HA 0.090 4.443 4.340 0.022 0.000 0.362 275 R C 1.892 178.164 176.300 -0.046 0.000 1.147 275 R CA 0.530 56.458 56.100 -0.287 0.000 1.125 275 R CB 0.272 30.226 30.300 -0.576 0.000 1.361 275 R HN 0.093 nan 8.270 nan 0.000 0.598 276 S N 0.901 116.619 115.700 0.030 0.000 2.402 276 S HA -0.249 4.234 4.470 0.022 0.000 0.233 276 S C 1.823 176.446 174.600 0.039 0.000 1.030 276 S CA 1.542 59.780 58.200 0.063 0.000 1.003 276 S CB -0.020 63.220 63.200 0.068 0.000 0.813 276 S HN 0.506 nan 8.310 nan 0.000 0.477 277 E N 1.875 122.079 120.200 0.006 0.000 2.265 277 E HA -0.217 4.146 4.350 0.022 0.000 0.196 277 E C 1.470 178.077 176.600 0.011 0.000 0.996 277 E CA 1.149 57.551 56.400 0.004 0.000 0.832 277 E CB -0.695 28.996 29.700 -0.015 0.000 0.756 277 E HN 0.782 nan 8.360 nan 0.000 0.491 278 Q N 0.985 120.790 119.800 0.008 0.000 2.320 278 Q HA 0.029 4.382 4.340 0.022 0.000 0.201 278 Q C -0.148 175.893 176.000 0.069 0.000 0.910 278 Q CA 0.613 56.432 55.803 0.027 0.000 0.946 278 Q CB -0.055 28.684 28.738 0.003 0.000 1.062 278 Q HN 0.487 nan 8.270 nan 0.000 0.503 279 T N -0.507 114.094 114.554 0.079 0.000 3.290 279 T HA -0.126 4.237 4.350 0.022 0.000 0.422 279 T C -2.134 172.656 174.700 0.151 0.000 0.771 279 T CA 0.487 62.651 62.100 0.106 0.000 2.100 279 T CB -0.779 68.141 68.868 0.086 0.000 1.676 279 T HN 0.237 nan 8.240 nan 0.000 0.613 280 P HA 0.440 nan 4.420 nan 0.000 0.282 280 P C 0.468 177.994 177.300 0.377 0.000 1.373 280 P CA -0.383 62.873 63.100 0.262 0.000 1.001 280 P CB 0.553 32.394 31.700 0.235 0.000 1.489 281 L N -0.873 120.533 121.223 0.304 0.000 2.391 281 L HA 0.439 4.792 4.340 0.022 0.000 0.266 281 L C 1.777 178.717 176.870 0.115 0.000 1.035 281 L CA -1.087 53.931 54.840 0.296 0.000 0.877 281 L CB 0.950 43.194 42.059 0.308 0.000 1.504 281 L HN -0.295 nan 8.230 nan 0.000 0.503 282 L N -0.526 120.722 121.223 0.043 0.000 2.529 282 L HA 0.209 4.563 4.340 0.022 0.000 0.223 282 L C -0.528 176.087 176.870 -0.424 0.000 1.113 282 L CA 0.378 55.064 54.840 -0.256 0.000 0.861 282 L CB 0.167 42.029 42.059 -0.330 0.000 1.012 282 L HN 0.233 nan 8.230 nan 0.000 0.461 283 F N -0.568 119.439 119.950 0.095 0.000 2.532 283 F HA 0.355 4.891 4.527 0.015 0.000 0.321 283 F C 0.626 176.460 175.800 0.056 0.000 1.089 283 F CA -1.089 56.942 58.000 0.051 0.000 0.926 283 F CB 0.859 39.893 39.000 0.056 0.000 1.168 283 F HN -0.160 nan 8.300 nan 0.000 0.459 284 N N 1.331 120.147 118.700 0.192 0.000 2.326 284 N HA 0.011 4.764 4.740 0.022 0.000 0.239 284 N C 0.775 176.369 175.510 0.140 0.000 1.301 284 N CA 0.001 53.130 53.050 0.131 0.000 0.909 284 N CB 0.455 38.992 38.487 0.083 0.000 1.156 284 N HN 0.568 nan 8.380 nan 0.000 0.462 285 N N 0.868 119.628 118.700 0.100 0.000 2.272 285 N HA -0.162 4.591 4.740 0.022 0.000 0.185 285 N C 0.625 176.177 175.510 0.069 0.000 1.014 285 N CA 1.042 54.142 53.050 0.083 0.000 0.870 285 N CB -0.251 38.273 38.487 0.061 0.000 0.975 285 N HN 0.623 nan 8.380 nan 0.000 0.433 286 D N -1.249 119.189 120.400 0.063 0.000 2.340 286 D HA 0.127 4.780 4.640 0.022 0.000 0.220 286 D C 1.202 177.530 176.300 0.047 0.000 1.039 286 D CA 0.534 54.561 54.000 0.046 0.000 0.866 286 D CB -0.298 40.523 40.800 0.034 0.000 0.913 286 D HN 0.223 nan 8.370 nan 0.000 0.523 287 G N 0.246 109.091 108.800 0.075 0.000 2.176 287 G HA2 -0.294 3.679 3.960 0.022 0.000 0.253 287 G HA3 -0.294 3.679 3.960 0.022 0.000 0.253 287 G C 0.433 175.404 174.900 0.119 0.000 0.979 287 G CA 0.416 45.551 45.100 0.059 0.000 0.641 287 G HN 0.837 nan 8.290 nan 0.000 0.530 288 S N -0.146 115.618 115.700 0.107 0.000 2.593 288 S HA 0.574 5.058 4.470 0.022 0.000 0.269 288 S C 0.315 174.976 174.600 0.102 0.000 1.334 288 S CA -0.017 58.230 58.200 0.079 0.000 1.015 288 S CB 1.375 64.592 63.200 0.028 0.000 0.912 288 S HN 0.473 nan 8.310 nan 0.000 0.541 289 K N 1.630 122.002 120.400 -0.048 0.000 2.350 289 K HA 0.216 4.550 4.320 0.022 0.000 0.279 289 K C 0.144 176.652 176.600 -0.153 0.000 1.027 289 K CA -0.122 56.001 56.287 -0.273 0.000 0.969 289 K CB 0.532 32.748 32.500 -0.473 0.000 0.954 289 K HN 0.532 nan 8.250 nan 0.000 0.474 290 K N 0.872 121.170 120.400 -0.169 0.000 2.098 290 K HA 0.209 4.542 4.320 0.022 0.000 0.244 290 K C 1.167 177.732 176.600 -0.058 0.000 1.014 290 K CA -0.311 55.926 56.287 -0.083 0.000 0.917 290 K CB 0.908 33.364 32.500 -0.072 0.000 1.072 290 K HN 0.634 nan 8.250 nan 0.000 0.477 291 A N 1.134 123.935 122.820 -0.032 0.000 1.948 291 A HA -0.239 4.094 4.320 0.022 0.000 0.220 291 A C 2.147 179.704 177.584 -0.044 0.000 1.177 291 A CA 2.372 54.396 52.037 -0.022 0.000 0.636 291 A CB -0.973 18.024 19.000 -0.004 0.000 0.815 291 A HN 0.790 nan 8.150 nan 0.000 0.449 292 A N -1.713 121.061 122.820 -0.076 0.000 1.972 292 A HA -0.076 4.257 4.320 0.022 0.000 0.219 292 A C 2.070 179.490 177.584 -0.273 0.000 1.169 292 A CA 1.573 53.515 52.037 -0.158 0.000 0.635 292 A CB -0.748 18.104 19.000 -0.246 0.000 0.810 292 A HN 0.761 nan 8.150 nan 0.000 0.446 293 Y N 1.228 121.300 120.300 -0.380 0.000 2.097 293 Y HA -0.228 4.335 4.550 0.022 0.000 0.282 293 Y C 2.614 178.341 175.900 -0.290 0.000 1.152 293 Y CA 2.505 60.347 58.100 -0.429 0.000 1.136 293 Y CB -0.721 37.412 38.460 -0.545 0.000 0.975 293 Y HN 0.295 nan 8.280 nan 0.000 0.498 294 T N 0.740 115.278 114.554 -0.027 0.000 2.788 294 T HA -0.192 4.171 4.350 0.022 0.000 0.268 294 T C 2.081 176.695 174.700 -0.144 0.000 1.044 294 T CA 1.376 63.448 62.100 -0.047 0.000 1.139 294 T CB -0.756 68.124 68.868 0.020 0.000 0.867 294 T HN 0.520 nan 8.240 nan 0.000 0.454 295 A N 0.922 123.665 122.820 -0.128 0.000 1.902 295 A HA -0.046 4.288 4.320 0.022 0.000 0.217 295 A C 2.579 180.079 177.584 -0.139 0.000 1.181 295 A CA 1.353 53.330 52.037 -0.100 0.000 0.623 295 A CB -0.973 17.998 19.000 -0.047 0.000 0.818 295 A HN 0.358 nan 8.150 nan 0.000 0.443 296 V N -0.340 119.440 119.914 -0.224 0.000 2.295 296 V HA -0.230 3.903 4.120 0.022 0.000 0.246 296 V C 2.491 178.388 176.094 -0.329 0.000 1.049 296 V CA 1.968 64.118 62.300 -0.250 0.000 1.024 296 V CB -0.825 30.791 31.823 -0.345 0.000 0.648 296 V HN 0.579 nan 8.190 nan 0.000 0.447 297 L N 0.487 121.417 121.223 -0.488 0.000 2.017 297 L HA -0.189 4.164 4.340 0.022 0.000 0.208 297 L C 2.104 178.842 176.870 -0.219 0.000 1.073 297 L CA 2.130 56.718 54.840 -0.419 0.000 0.745 297 L CB -0.912 40.857 42.059 -0.482 0.000 0.894 297 L HN 0.313 nan 8.230 nan 0.000 0.432 298 D N -0.157 120.142 120.400 -0.168 0.000 2.123 298 D HA -0.180 4.473 4.640 0.022 0.000 0.196 298 D C 2.201 178.452 176.300 -0.082 0.000 0.992 298 D CA 1.576 55.516 54.000 -0.100 0.000 0.833 298 D CB -0.294 40.462 40.800 -0.073 0.000 0.954 298 D HN 0.509 nan 8.370 nan 0.000 0.455 299 A N 0.595 123.364 122.820 -0.084 0.000 1.877 299 A HA -0.110 4.223 4.320 0.022 0.000 0.216 299 A C 2.396 179.950 177.584 -0.049 0.000 1.186 299 A CA 0.892 52.897 52.037 -0.053 0.000 0.620 299 A CB -0.813 18.165 19.000 -0.036 0.000 0.822 299 A HN 0.209 nan 8.150 nan 0.000 0.443 300 L N -0.163 121.018 121.223 -0.070 0.000 2.079 300 L HA -0.185 4.168 4.340 0.022 0.000 0.210 300 L C 1.641 178.482 176.870 -0.048 0.000 1.081 300 L CA 1.123 55.932 54.840 -0.053 0.000 0.752 300 L CB -0.551 41.457 42.059 -0.085 0.000 0.896 300 L HN 0.359 nan 8.230 nan 0.000 0.433 301 N N 0.124 118.786 118.700 -0.062 0.000 2.461 301 N HA 0.072 4.826 4.740 0.022 0.000 0.188 301 N C 0.872 176.361 175.510 -0.036 0.000 1.134 301 N CA 0.883 53.904 53.050 -0.048 0.000 0.878 301 N CB 0.275 38.730 38.487 -0.054 0.000 0.972 301 N HN 0.403 nan 8.380 nan 0.000 0.456 302 G N 0.000 108.779 108.800 -0.034 0.000 5.446 302 G HA2 0.000 3.973 3.960 0.022 0.000 0.244 302 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 302 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925