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 2g4f_1_B DATA FIRST_RESID 1 DATA SEQUENCE AESTLGAAAA QSGRYFGTAI ASGKLGDSAY TTIASREFNM VTAENEMKID DATA SEQUENCE ATEPQRGQFN FSAGDRVYNW AVQNGKQVRG HTLAWHSAQP GWMQSLSGST DATA SEQUENCE LRQAMIDHIN GVMGHYKGKI AQWDVVNEAF SDDGSGGRRD SNLQRTGNDW DATA SEQUENCE IEVAFRTARA ADPAAKLcYN DYNIENWTWA KTQGVYNMVR DFKQRGVPID DATA SEQUENCE cVGFQSHFNS GSPYNSNFRT TLQNFAALGV DVAITELDIQ GASSSTYAAV DATA SEQUENCE TNDcLAVSRc LGITVWGVRD TDSWASGDTP LLFNGDGSKK AAYTAVLNAL 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 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 E N -1.162 119.025 120.200 -0.021 0.000 3.451 2 E HA -0.156 4.194 4.350 -0.000 0.000 0.141 2 E C 1.368 177.956 176.600 -0.021 0.000 0.792 2 E CA 1.576 57.963 56.400 -0.022 0.000 2.931 2 E CB -1.521 28.170 29.700 -0.015 0.000 1.324 2 E HN 0.677 nan 8.360 nan 0.000 0.709 3 S N -0.344 115.350 115.700 -0.010 0.000 2.395 3 S HA 0.059 4.529 4.470 -0.000 0.000 0.225 3 S C 0.767 175.386 174.600 0.032 0.000 1.027 3 S CA 1.319 59.523 58.200 0.007 0.000 0.965 3 S CB 0.032 63.233 63.200 0.002 0.000 0.812 3 S HN 0.572 nan 8.310 nan 0.000 0.482 4 T N -1.023 113.532 114.554 0.001 0.000 2.940 4 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 4 T C 1.099 175.738 174.700 -0.102 0.000 1.033 4 T CA -0.774 61.323 62.100 -0.004 0.000 1.033 4 T CB 1.136 69.985 68.868 -0.032 0.000 1.079 4 T HN -0.024 nan 8.240 nan 0.000 0.496 5 L N 1.311 122.401 121.223 -0.221 0.000 1.989 5 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 5 L C 3.015 179.802 176.870 -0.139 0.000 1.071 5 L CA 1.869 56.461 54.840 -0.414 0.000 0.749 5 L CB -1.130 40.423 42.059 -0.842 0.000 0.890 5 L HN 0.978 nan 8.230 nan 0.000 0.431 6 G N -0.482 108.315 108.800 -0.004 0.000 2.421 6 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 6 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 6 G C 1.779 176.731 174.900 0.086 0.000 1.171 6 G CA 0.844 46.034 45.100 0.149 0.000 0.775 6 G HN 0.467 nan 8.290 nan 0.000 0.543 7 A N 1.127 123.962 122.820 0.025 0.000 1.908 7 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 7 A C 2.796 180.385 177.584 0.008 0.000 1.181 7 A CA 2.377 54.422 52.037 0.014 0.000 0.627 7 A CB -0.749 18.248 19.000 -0.005 0.000 0.818 7 A HN 0.818 nan 8.150 nan 0.000 0.445 8 A N -0.361 122.450 122.820 -0.015 0.000 1.930 8 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 8 A C 2.464 180.054 177.584 0.009 0.000 1.175 8 A CA 1.822 53.846 52.037 -0.022 0.000 0.627 8 A CB -0.874 18.086 19.000 -0.067 0.000 0.815 8 A HN 1.012 nan 8.150 nan 0.000 0.443 9 A N -0.030 122.820 122.820 0.050 0.000 1.930 9 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 9 A C 2.449 180.075 177.584 0.070 0.000 1.175 9 A CA 1.835 53.928 52.037 0.093 0.000 0.627 9 A CB -0.936 18.184 19.000 0.200 0.000 0.815 9 A HN 1.049 nan 8.150 nan 0.000 0.443 10 A N -0.644 122.221 122.820 0.075 0.000 2.019 10 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 10 A C 2.006 179.611 177.584 0.035 0.000 1.164 10 A CA 1.587 53.661 52.037 0.061 0.000 0.644 10 A CB -0.574 18.462 19.000 0.060 0.000 0.805 10 A HN 0.668 nan 8.150 nan 0.000 0.449 11 Q N 0.030 119.844 119.800 0.023 0.000 2.248 11 Q HA -0.153 4.187 4.340 -0.000 0.000 0.208 11 Q C 1.605 177.612 176.000 0.011 0.000 0.984 11 Q CA 1.679 57.489 55.803 0.012 0.000 0.875 11 Q CB -0.193 28.547 28.738 0.003 0.000 0.910 11 Q HN 0.815 nan 8.270 nan 0.000 0.433 12 S N -2.371 113.337 115.700 0.013 0.000 2.664 12 S HA 0.436 4.906 4.470 -0.000 0.000 0.245 12 S C 0.952 175.558 174.600 0.010 0.000 1.019 12 S CA 0.018 58.222 58.200 0.007 0.000 0.996 12 S CB 1.102 64.302 63.200 -0.000 0.000 0.878 12 S HN 0.452 nan 8.310 nan 0.000 0.493 13 G N 1.304 110.117 108.800 0.022 0.000 2.176 13 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 13 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 13 G C 0.117 175.042 174.900 0.042 0.000 0.979 13 G CA -0.076 45.042 45.100 0.031 0.000 0.641 13 G HN 0.603 nan 8.290 nan 0.000 0.530 14 R N -0.835 119.685 120.500 0.033 0.000 2.797 14 R HA 0.689 5.029 4.340 -0.000 0.000 0.251 14 R C -0.051 176.300 176.300 0.085 0.000 1.107 14 R CA -0.672 55.425 56.100 -0.006 0.000 1.084 14 R CB 0.843 31.102 30.300 -0.070 0.000 1.205 14 R HN 0.445 nan 8.270 nan 0.000 0.515 15 Y N -1.312 119.035 120.300 0.077 0.000 2.487 15 Y HA 0.630 5.180 4.550 -0.000 0.000 0.337 15 Y C -1.166 174.832 175.900 0.164 0.000 1.076 15 Y CA -1.654 56.510 58.100 0.107 0.000 1.115 15 Y CB 0.945 39.444 38.460 0.066 0.000 1.235 15 Y HN 0.394 nan 8.280 nan 0.000 0.468 16 F N 2.197 122.359 119.950 0.353 0.000 2.445 16 F HA 0.773 5.300 4.527 -0.000 0.000 0.348 16 F C 0.155 176.258 175.800 0.505 0.000 1.125 16 F CA -0.769 57.450 58.000 0.366 0.000 0.983 16 F CB 1.259 40.406 39.000 0.245 0.000 1.198 16 F HN 0.926 nan 8.300 nan 0.000 0.436 17 G N 2.293 111.292 108.800 0.332 0.000 2.597 17 G HA2 0.591 4.551 3.960 -0.000 0.000 0.317 17 G HA3 0.591 4.551 3.960 -0.000 0.000 0.317 17 G C -1.204 173.546 174.900 -0.250 0.000 1.230 17 G CA -0.580 44.615 45.100 0.159 0.000 0.996 17 G HN 0.612 nan 8.290 nan 0.000 0.490 18 T N -1.861 112.368 114.554 -0.542 0.000 2.838 18 T HA 0.651 5.001 4.350 -0.000 0.000 0.292 18 T C -0.572 173.861 174.700 -0.446 0.000 1.113 18 T CA 0.098 61.779 62.100 -0.699 0.000 1.008 18 T CB 1.356 69.397 68.868 -1.378 0.000 1.259 18 T HN 1.135 nan 8.240 nan 0.000 0.520 19 A N 2.473 124.967 122.820 -0.543 0.000 2.301 19 A HA 0.685 5.005 4.320 -0.000 0.000 0.298 19 A C -0.459 176.844 177.584 -0.468 0.000 1.185 19 A CA -0.532 51.073 52.037 -0.720 0.000 0.830 19 A CB -0.033 18.035 19.000 -1.553 0.000 1.112 19 A HN 0.637 nan 8.150 nan 0.000 0.508 20 I N 1.422 121.790 120.570 -0.336 0.000 2.493 20 I HA 0.574 4.744 4.170 -0.000 0.000 0.298 20 I C 0.397 176.405 176.117 -0.181 0.000 0.998 20 I CA -0.445 60.738 61.300 -0.195 0.000 1.137 20 I CB 1.486 39.380 38.000 -0.176 0.000 1.310 20 I HN 0.699 nan 8.210 nan 0.000 0.445 21 A N 3.736 126.469 122.820 -0.145 0.000 2.311 21 A HA 0.480 4.800 4.320 -0.000 0.000 0.306 21 A C 0.908 178.379 177.584 -0.189 0.000 1.189 21 A CA -0.241 51.692 52.037 -0.173 0.000 0.791 21 A CB 0.868 19.741 19.000 -0.213 0.000 1.172 21 A HN 0.819 nan 8.150 nan 0.000 0.481 22 S N 2.390 118.020 115.700 -0.118 0.000 2.402 22 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 22 S C 1.793 176.313 174.600 -0.133 0.000 1.030 22 S CA 1.870 60.010 58.200 -0.099 0.000 1.003 22 S CB -0.611 62.577 63.200 -0.022 0.000 0.813 22 S HN 1.288 nan 8.310 nan 0.000 0.477 23 G N 1.299 110.014 108.800 -0.142 0.000 2.471 23 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.219 23 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.219 23 G C 1.414 176.175 174.900 -0.232 0.000 1.125 23 G CA 0.461 45.472 45.100 -0.149 0.000 0.775 23 G HN 0.600 nan 8.290 nan 0.000 0.548 24 K N -0.209 119.959 120.400 -0.387 0.000 2.404 24 K HA 0.354 4.674 4.320 -0.000 0.000 0.194 24 K C 1.864 178.166 176.600 -0.496 0.000 1.023 24 K CA -0.305 55.613 56.287 -0.615 0.000 1.094 24 K CB 0.164 31.904 32.500 -1.267 0.000 0.841 24 K HN 0.223 nan 8.250 nan 0.000 0.523 25 L N -0.195 120.843 121.223 -0.309 0.000 2.362 25 L HA -0.056 4.284 4.340 -0.000 0.000 0.219 25 L C 1.860 178.670 176.870 -0.100 0.000 1.134 25 L CA 0.915 55.622 54.840 -0.222 0.000 0.807 25 L CB -0.190 41.724 42.059 -0.242 0.000 0.927 25 L HN 0.284 nan 8.230 nan 0.000 0.447 26 G N -1.492 107.253 108.800 -0.092 0.000 3.141 26 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 26 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 26 G C 0.036 174.917 174.900 -0.032 0.000 1.170 26 G CA -0.176 44.901 45.100 -0.040 0.000 0.769 26 G HN 0.143 nan 8.290 nan 0.000 0.546 27 D N 0.709 121.079 120.400 -0.051 0.000 2.373 27 D HA 0.243 4.883 4.640 -0.000 0.000 0.227 27 D C 1.549 177.884 176.300 0.058 0.000 1.091 27 D CA -0.285 53.706 54.000 -0.016 0.000 0.840 27 D CB 1.523 42.279 40.800 -0.074 0.000 1.060 27 D HN 0.062 nan 8.370 nan 0.000 0.502 28 S N 2.627 118.358 115.700 0.053 0.000 2.501 28 S HA 0.068 4.538 4.470 -0.000 0.000 0.220 28 S C 1.921 176.559 174.600 0.063 0.000 0.997 28 S CA 0.383 58.624 58.200 0.069 0.000 0.919 28 S CB 0.129 63.361 63.200 0.054 0.000 0.778 28 S HN 0.416 nan 8.310 nan 0.000 0.523 29 A N 1.385 124.238 122.820 0.055 0.000 1.902 29 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 29 A C 1.978 179.588 177.584 0.042 0.000 1.181 29 A CA 1.527 53.587 52.037 0.039 0.000 0.623 29 A CB -1.251 17.773 19.000 0.039 0.000 0.818 29 A HN 0.628 nan 8.150 nan 0.000 0.443 30 Y N 1.778 122.041 120.300 -0.062 0.000 2.114 30 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 30 Y C 2.887 178.739 175.900 -0.079 0.000 1.143 30 Y CA 2.752 60.795 58.100 -0.094 0.000 1.135 30 Y CB -0.594 37.795 38.460 -0.119 0.000 0.980 30 Y HN 0.433 nan 8.280 nan 0.000 0.499 31 T N -3.936 110.660 114.554 0.070 0.000 3.023 31 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 31 T C 1.749 176.523 174.700 0.124 0.000 1.093 31 T CA 1.400 63.549 62.100 0.082 0.000 1.129 31 T CB -0.852 68.154 68.868 0.229 0.000 0.899 31 T HN 0.317 nan 8.240 nan 0.000 0.491 32 T N 2.386 116.968 114.554 0.048 0.000 2.708 32 T HA 0.082 4.432 4.350 -0.000 0.000 0.266 32 T C 1.872 176.544 174.700 -0.046 0.000 1.037 32 T CA 1.387 63.498 62.100 0.017 0.000 1.146 32 T CB -0.420 68.447 68.868 -0.002 0.000 0.865 32 T HN 0.406 nan 8.240 nan 0.000 0.435 33 I N 1.369 121.855 120.570 -0.140 0.000 2.113 33 I HA -0.178 3.992 4.170 -0.000 0.000 0.238 33 I C 2.987 178.984 176.117 -0.201 0.000 1.070 33 I CA 1.278 62.406 61.300 -0.286 0.000 1.332 33 I CB -0.600 37.075 38.000 -0.541 0.000 1.044 33 I HN 0.180 nan 8.210 nan 0.000 0.402 34 A N -0.198 122.534 122.820 -0.146 0.000 1.908 34 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 34 A C 2.504 180.268 177.584 0.301 0.000 1.181 34 A CA 2.370 54.470 52.037 0.105 0.000 0.627 34 A CB -0.839 18.057 19.000 -0.172 0.000 0.818 34 A HN 0.419 nan 8.150 nan 0.000 0.445 35 S N -1.008 114.851 115.700 0.266 0.000 2.383 35 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 35 S C 2.200 176.800 174.600 -0.000 0.000 1.026 35 S CA 1.399 59.669 58.200 0.117 0.000 0.981 35 S CB -0.336 62.900 63.200 0.060 0.000 0.818 35 S HN 0.623 nan 8.310 nan 0.000 0.472 36 R N 0.023 120.504 120.500 -0.032 0.000 2.115 36 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 36 R C 1.630 177.859 176.300 -0.117 0.000 1.100 36 R CA 1.261 57.319 56.100 -0.070 0.000 0.980 36 R CB 0.018 30.274 30.300 -0.073 0.000 0.875 36 R HN 0.349 nan 8.270 nan 0.000 0.445 37 E N -0.719 119.339 120.200 -0.237 0.000 2.251 37 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 37 E C -0.331 175.928 176.600 -0.568 0.000 0.964 37 E CA 0.424 56.526 56.400 -0.496 0.000 0.868 37 E CB 0.360 29.543 29.700 -0.861 0.000 0.828 37 E HN 0.083 nan 8.360 nan 0.000 0.481 38 F N 1.790 121.805 119.950 0.109 0.000 2.508 38 F HA 0.236 4.763 4.527 -0.000 0.000 0.325 38 F C 1.051 176.904 175.800 0.088 0.000 1.090 38 F CA -1.097 56.996 58.000 0.155 0.000 0.945 38 F CB 0.939 40.039 39.000 0.167 0.000 1.156 38 F HN -0.177 nan 8.300 nan 0.000 0.463 39 N N 0.877 119.751 118.700 0.290 0.000 2.203 39 N HA 0.273 5.013 4.740 -0.000 0.000 0.207 39 N C -0.541 175.011 175.510 0.070 0.000 1.130 39 N CA 0.002 53.136 53.050 0.139 0.000 0.861 39 N CB 0.626 39.187 38.487 0.124 0.000 1.005 39 N HN 0.591 nan 8.380 nan 0.000 0.507 40 M N 0.298 119.951 119.600 0.088 0.000 2.433 40 M HA 0.570 5.050 4.480 -0.000 0.000 0.290 40 M C -2.169 174.091 176.300 -0.067 0.000 1.173 40 M CA -0.777 54.462 55.300 -0.102 0.000 0.905 40 M CB 2.552 34.930 32.600 -0.371 0.000 1.692 40 M HN -0.184 nan 8.290 nan 0.000 0.462 41 V N 2.782 122.626 119.914 -0.117 0.000 2.686 41 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 41 V C -0.729 175.283 176.094 -0.136 0.000 1.065 41 V CA -0.579 61.666 62.300 -0.091 0.000 0.894 41 V CB 2.357 34.185 31.823 0.009 0.000 1.004 41 V HN 0.905 nan 8.190 nan 0.000 0.424 42 T N 3.702 118.164 114.554 -0.153 0.000 2.823 42 T HA 0.666 5.016 4.350 -0.000 0.000 0.279 42 T C 0.143 174.759 174.700 -0.141 0.000 0.998 42 T CA -0.226 61.798 62.100 -0.127 0.000 0.994 42 T CB 1.666 70.503 68.868 -0.051 0.000 0.960 42 T HN 0.945 nan 8.240 nan 0.000 0.448 43 A N 1.996 124.777 122.820 -0.065 0.000 2.409 43 A HA 0.279 4.599 4.320 -0.000 0.000 0.267 43 A C 1.335 178.912 177.584 -0.011 0.000 1.127 43 A CA -0.409 51.606 52.037 -0.036 0.000 0.795 43 A CB 0.025 19.042 19.000 0.029 0.000 1.061 43 A HN 1.061 nan 8.150 nan 0.000 0.502 44 E N 2.089 122.214 120.200 -0.124 0.000 2.106 44 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 44 E C 0.712 177.405 176.600 0.154 0.000 0.984 44 E CA 1.645 57.953 56.400 -0.153 0.000 0.806 44 E CB 0.083 29.581 29.700 -0.338 0.000 0.750 44 E HN 0.804 nan 8.360 nan 0.000 0.458 45 N N -1.056 117.719 118.700 0.126 0.000 2.149 45 N HA -0.003 4.737 4.740 -0.000 0.000 0.229 45 N C 0.754 176.362 175.510 0.163 0.000 1.284 45 N CA 0.188 53.337 53.050 0.165 0.000 0.864 45 N CB 0.455 39.004 38.487 0.104 0.000 1.169 45 N HN -0.005 nan 8.380 nan 0.000 0.478 46 E N 0.557 120.842 120.200 0.141 0.000 2.427 46 E HA 0.187 4.537 4.350 -0.000 0.000 0.196 46 E C 0.795 177.526 176.600 0.219 0.000 1.028 46 E CA 0.682 57.176 56.400 0.156 0.000 0.864 46 E CB 0.110 29.891 29.700 0.136 0.000 0.813 46 E HN 0.279 nan 8.360 nan 0.000 0.514 47 M N 0.208 119.947 119.600 0.231 0.000 2.685 47 M HA 0.206 4.686 4.480 -0.000 0.000 0.355 47 M C -0.210 176.286 176.300 0.326 0.000 1.197 47 M CA -0.116 55.371 55.300 0.311 0.000 0.947 47 M CB 0.597 33.350 32.600 0.254 0.000 1.346 47 M HN -0.193 nan 8.290 nan 0.000 0.516 48 K N 0.267 120.826 120.400 0.266 0.000 2.117 48 K HA 0.361 4.681 4.320 -0.000 0.000 0.240 48 K C 0.996 177.752 176.600 0.260 0.000 1.031 48 K CA -0.327 56.111 56.287 0.251 0.000 0.909 48 K CB 1.419 34.056 32.500 0.227 0.000 1.097 48 K HN 0.105 nan 8.250 nan 0.000 0.492 49 I N 1.167 121.832 120.570 0.158 0.000 2.252 49 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 49 I C 1.820 177.928 176.117 -0.015 0.000 1.102 49 I CA 1.323 62.603 61.300 -0.034 0.000 1.385 49 I CB -0.413 37.363 38.000 -0.373 0.000 1.064 49 I HN 0.696 nan 8.210 nan 0.000 0.414 50 D N 1.703 122.073 120.400 -0.051 0.000 2.178 50 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 50 D C 1.979 178.302 176.300 0.039 0.000 0.980 50 D CA 1.491 55.465 54.000 -0.044 0.000 0.842 50 D CB -0.418 40.333 40.800 -0.082 0.000 0.948 50 D HN 0.340 nan 8.370 nan 0.000 0.472 51 A N 0.141 123.015 122.820 0.091 0.000 2.016 51 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 51 A C 2.241 179.896 177.584 0.118 0.000 1.162 51 A CA 1.871 53.973 52.037 0.109 0.000 0.662 51 A CB -0.630 18.454 19.000 0.139 0.000 0.812 51 A HN 0.437 nan 8.150 nan 0.000 0.450 52 T N -3.856 110.813 114.554 0.192 0.000 3.015 52 T HA 0.228 4.578 4.350 -0.000 0.000 0.250 52 T C 0.638 175.402 174.700 0.106 0.000 1.057 52 T CA 0.680 62.875 62.100 0.158 0.000 1.066 52 T CB 0.174 69.279 68.868 0.395 0.000 0.959 52 T HN 0.385 nan 8.240 nan 0.000 0.488 53 E N 1.918 122.218 120.200 0.168 0.000 3.909 53 E HA 0.227 4.577 4.350 -0.000 0.000 0.236 53 E C -2.140 174.562 176.600 0.170 0.000 1.222 53 E CA -1.865 54.533 56.400 -0.004 0.000 1.205 53 E CB 1.374 31.121 29.700 0.078 0.000 1.249 53 E HN 0.156 nan 8.360 nan 0.000 0.411 54 P HA -0.146 nan 4.420 nan 0.000 0.223 54 P C 0.138 177.607 177.300 0.282 0.000 1.151 54 P CA 0.790 63.982 63.100 0.153 0.000 0.787 54 P CB 0.389 32.118 31.700 0.048 0.000 0.788 55 Q N -0.207 119.635 119.800 0.069 0.000 2.365 55 Q HA 0.331 4.671 4.340 -0.000 0.000 0.269 55 Q C -0.506 175.132 176.000 -0.603 0.000 1.061 55 Q CA -1.047 54.638 55.803 -0.197 0.000 0.816 55 Q CB 2.085 30.716 28.738 -0.179 0.000 1.325 55 Q HN -0.184 nan 8.270 nan 0.000 0.446 56 R N 1.636 121.409 120.500 -1.213 0.000 2.421 56 R HA 0.211 4.551 4.340 -0.000 0.000 0.305 56 R C 0.600 176.444 176.300 -0.759 0.000 1.039 56 R CA 1.648 56.838 56.100 -1.516 0.000 1.003 56 R CB -0.214 29.038 30.300 -1.746 0.000 0.959 56 R HN 1.006 nan 8.270 nan 0.000 0.427 57 G N 3.076 111.481 108.800 -0.658 0.000 2.234 57 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 57 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 57 G C -0.220 174.479 174.900 -0.334 0.000 0.987 57 G CA -0.031 44.840 45.100 -0.383 0.000 0.625 57 G HN 0.560 nan 8.290 nan 0.000 0.532 58 Q N 0.362 119.895 119.800 -0.445 0.000 2.425 58 Q HA 0.607 4.947 4.340 -0.000 0.000 0.254 58 Q C -0.340 175.442 176.000 -0.364 0.000 1.032 58 Q CA -0.363 55.283 55.803 -0.262 0.000 0.798 58 Q CB 0.507 29.131 28.738 -0.190 0.000 1.210 58 Q HN 0.351 nan 8.270 nan 0.000 0.491 59 F N 1.597 121.437 119.950 -0.182 0.000 2.371 59 F HA 0.309 4.836 4.527 0.000 0.000 0.329 59 F C 1.105 176.590 175.800 -0.524 0.000 1.107 59 F CA -0.466 57.289 58.000 -0.409 0.000 1.137 59 F CB 0.862 39.499 39.000 -0.604 0.000 1.214 59 F HN 0.290 nan 8.300 nan 0.000 0.536 60 N N 1.738 120.148 118.700 -0.485 0.000 2.504 60 N HA 0.250 4.990 4.740 -0.000 0.000 0.280 60 N C -0.984 174.284 175.510 -0.404 0.000 1.052 60 N CA -0.470 52.382 53.050 -0.330 0.000 0.887 60 N CB 0.507 38.916 38.487 -0.131 0.000 1.323 60 N HN 0.369 nan 8.380 nan 0.000 0.509 61 F N 1.101 121.051 119.950 0.000 0.000 2.661 61 F HA 0.317 4.844 4.527 0.000 0.000 0.306 61 F C 1.993 177.847 175.800 0.090 0.000 1.094 61 F CA -0.212 57.771 58.000 -0.029 0.000 1.254 61 F CB 0.240 38.973 39.000 -0.445 0.000 1.040 61 F HN 0.377 nan 8.300 nan 0.000 0.562 62 S N 0.763 116.586 115.700 0.205 0.000 2.351 62 S HA -0.230 4.240 4.470 -0.000 0.000 0.220 62 S C 2.458 177.176 174.600 0.196 0.000 1.035 62 S CA 1.623 59.933 58.200 0.184 0.000 1.031 62 S CB -0.550 62.720 63.200 0.117 0.000 0.928 62 S HN 0.378 nan 8.310 nan 0.000 0.433 63 A N 1.141 124.062 122.820 0.168 0.000 1.969 63 A HA 0.133 4.453 4.320 -0.000 0.000 0.218 63 A C 2.272 179.978 177.584 0.203 0.000 1.169 63 A CA 1.639 53.765 52.037 0.150 0.000 0.635 63 A CB -1.213 17.853 19.000 0.110 0.000 0.810 63 A HN 0.527 nan 8.150 nan 0.000 0.445 64 G N -0.274 108.701 108.800 0.291 0.000 2.394 64 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 64 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 64 G C 1.063 176.224 174.900 0.435 0.000 1.165 64 G CA 1.119 46.440 45.100 0.368 0.000 0.784 64 G HN 0.441 nan 8.290 nan 0.000 0.535 65 D N -0.143 120.537 120.400 0.467 0.000 2.178 65 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 65 D C 2.356 178.880 176.300 0.374 0.000 0.974 65 D CA 0.408 54.693 54.000 0.474 0.000 0.841 65 D CB -0.166 40.870 40.800 0.392 0.000 0.953 65 D HN 0.256 nan 8.370 nan 0.000 0.478 66 R N 0.529 121.195 120.500 0.277 0.000 2.081 66 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 66 R C 2.003 178.442 176.300 0.231 0.000 1.131 66 R CA 0.918 57.150 56.100 0.219 0.000 0.960 66 R CB -0.166 30.228 30.300 0.155 0.000 0.856 66 R HN 0.029 nan 8.270 nan 0.000 0.436 67 V N 0.229 120.268 119.914 0.208 0.000 2.358 67 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 67 V C 1.980 178.208 176.094 0.224 0.000 1.047 67 V CA 1.851 64.262 62.300 0.185 0.000 1.035 67 V CB -0.743 31.142 31.823 0.105 0.000 0.658 67 V HN 0.408 nan 8.190 nan 0.000 0.452 68 Y N 1.958 122.350 120.300 0.154 0.000 2.128 68 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 68 Y C 2.481 178.461 175.900 0.134 0.000 1.154 68 Y CA 2.149 60.319 58.100 0.117 0.000 1.149 68 Y CB -0.315 38.245 38.460 0.166 0.000 0.976 68 Y HN 0.278 nan 8.280 nan 0.000 0.505 69 N N -0.668 118.110 118.700 0.130 0.000 2.270 69 N HA -0.181 4.559 4.740 -0.000 0.000 0.181 69 N C 1.506 177.023 175.510 0.012 0.000 1.016 69 N CA 1.309 54.385 53.050 0.044 0.000 0.870 69 N CB -0.921 37.677 38.487 0.185 0.000 0.979 69 N HN 0.642 nan 8.380 nan 0.000 0.431 70 W N 2.207 123.475 121.300 -0.052 0.000 2.379 70 W HA -0.022 4.638 4.660 0.000 0.000 0.307 70 W C 2.346 178.806 176.519 -0.098 0.000 1.200 70 W CA 2.091 59.408 57.345 -0.047 0.000 1.297 70 W CB -0.404 29.050 29.460 -0.009 0.000 1.140 70 W HN 0.048 nan 8.180 nan 0.000 0.507 71 A N -0.064 122.806 122.820 0.083 0.000 1.892 71 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 71 A C 2.071 179.430 177.584 -0.375 0.000 1.188 71 A CA 2.570 54.516 52.037 -0.151 0.000 0.631 71 A CB -1.352 17.604 19.000 -0.074 0.000 0.822 71 A HN 0.254 nan 8.150 nan 0.000 0.447 72 V N -0.463 119.206 119.914 -0.409 0.000 2.407 72 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 72 V C 2.512 178.433 176.094 -0.288 0.000 1.041 72 V CA 2.135 64.203 62.300 -0.386 0.000 1.040 72 V CB -0.596 30.876 31.823 -0.586 0.000 0.671 72 V HN 0.686 nan 8.190 nan 0.000 0.455 73 Q N 0.003 119.631 119.800 -0.287 0.000 2.364 73 Q HA -0.088 4.252 4.340 -0.000 0.000 0.209 73 Q C 0.981 176.778 176.000 -0.339 0.000 0.977 73 Q CA 0.972 56.622 55.803 -0.256 0.000 0.885 73 Q CB -0.061 28.552 28.738 -0.208 0.000 0.941 73 Q HN 0.582 nan 8.270 nan 0.000 0.464 74 N N -0.916 117.485 118.700 -0.498 0.000 2.328 74 N HA 0.121 4.861 4.740 -0.000 0.000 0.247 74 N C 0.106 175.406 175.510 -0.350 0.000 1.165 74 N CA 0.657 53.398 53.050 -0.515 0.000 0.873 74 N CB 1.589 39.511 38.487 -0.942 0.000 1.125 74 N HN 0.292 nan 8.380 nan 0.000 0.513 75 G N 1.157 109.802 108.800 -0.259 0.000 2.143 75 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 75 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 75 G C -0.086 174.733 174.900 -0.136 0.000 0.991 75 G CA 0.285 45.286 45.100 -0.165 0.000 0.689 75 G HN 0.279 nan 8.290 nan 0.000 0.522 76 K N 0.264 120.561 120.400 -0.172 0.000 2.156 76 K HA 0.635 4.955 4.320 -0.000 0.000 0.254 76 K C 0.672 177.192 176.600 -0.135 0.000 0.950 76 K CA -0.595 55.622 56.287 -0.117 0.000 0.849 76 K CB 1.437 33.882 32.500 -0.090 0.000 1.100 76 K HN 0.340 nan 8.250 nan 0.000 0.434 77 Q N 0.399 120.130 119.800 -0.115 0.000 2.407 77 Q HA 0.434 4.774 4.340 -0.000 0.000 0.214 77 Q C -0.728 175.174 176.000 -0.164 0.000 1.043 77 Q CA -0.655 55.069 55.803 -0.133 0.000 0.983 77 Q CB 1.133 29.792 28.738 -0.131 0.000 1.211 77 Q HN 0.239 nan 8.270 nan 0.000 0.564 78 V N 1.235 121.053 119.914 -0.161 0.000 2.638 78 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 78 V C -0.806 175.136 176.094 -0.253 0.000 1.052 78 V CA -0.807 61.388 62.300 -0.176 0.000 0.885 78 V CB 1.842 33.612 31.823 -0.088 0.000 0.999 78 V HN 0.665 nan 8.190 nan 0.000 0.424 79 R N 2.542 122.876 120.500 -0.278 0.000 2.349 79 R HA 0.621 4.961 4.340 -0.000 0.000 0.299 79 R C 0.424 176.462 176.300 -0.437 0.000 1.027 79 R CA -0.446 55.462 56.100 -0.321 0.000 0.958 79 R CB 1.372 31.546 30.300 -0.209 0.000 1.047 79 R HN 0.867 nan 8.270 nan 0.000 0.468 80 G N 1.198 109.517 108.800 -0.802 0.000 2.353 80 G HA2 0.209 4.169 3.960 -0.000 0.000 0.284 80 G HA3 0.209 4.169 3.960 -0.000 0.000 0.284 80 G C -1.034 173.688 174.900 -0.297 0.000 1.172 80 G CA -0.078 44.282 45.100 -1.233 0.000 0.854 80 G HN 0.639 nan 8.290 nan 0.000 0.485 81 H N 0.133 119.132 119.070 -0.119 0.000 3.172 81 H HA 0.594 5.150 4.556 -0.000 0.000 0.322 81 H C -0.697 174.763 175.328 0.220 0.000 1.003 81 H CA -0.185 55.913 56.048 0.085 0.000 1.466 81 H CB 1.787 31.574 29.762 0.042 0.000 1.673 81 H HN 0.673 nan 8.280 nan 0.000 0.512 82 T N 4.255 118.824 114.554 0.024 0.000 2.885 82 T HA 0.254 4.604 4.350 -0.000 0.000 0.322 82 T C 0.250 175.082 174.700 0.220 0.000 1.387 82 T CA -0.629 61.502 62.100 0.053 0.000 1.041 82 T CB 0.985 69.585 68.868 -0.447 0.000 1.287 82 T HN 0.501 nan 8.240 nan 0.000 0.491 83 L N 1.837 123.183 121.223 0.206 0.000 2.253 83 L HA 0.588 4.928 4.340 -0.000 0.000 0.205 83 L C 1.178 178.209 176.870 0.268 0.000 1.078 83 L CA 0.312 55.279 54.840 0.211 0.000 0.805 83 L CB -0.020 42.014 42.059 -0.041 0.000 0.963 83 L HN 0.706 nan 8.230 nan 0.000 0.459 84 A N -0.955 122.004 122.820 0.231 0.000 2.375 84 A HA 0.563 4.883 4.320 -0.000 0.000 0.295 84 A C -2.095 175.760 177.584 0.450 0.000 1.066 84 A CA -0.193 52.036 52.037 0.320 0.000 0.722 84 A CB 1.060 20.307 19.000 0.411 0.000 1.206 84 A HN 0.151 nan 8.150 nan 0.000 0.435 85 W N 4.031 125.398 121.300 0.110 0.000 3.571 85 W HA 0.338 4.998 4.660 0.000 0.000 0.294 85 W C 0.630 177.124 176.519 -0.042 0.000 1.257 85 W CA -0.926 56.466 57.345 0.078 0.000 1.206 85 W CB 0.865 30.300 29.460 -0.041 0.000 1.325 85 W HN 0.861 nan 8.180 nan 0.000 0.546 86 H N 1.090 120.228 119.070 0.114 0.000 2.457 86 H HA 0.087 4.643 4.556 -0.000 0.000 0.294 86 H C 0.545 175.610 175.328 -0.439 0.000 1.064 86 H CA 1.421 57.365 56.048 -0.173 0.000 1.330 86 H CB -0.313 29.408 29.762 -0.068 0.000 1.395 86 H HN 0.124 nan 8.280 nan 0.000 0.541 87 S N -1.031 113.662 115.700 -1.678 0.000 2.747 87 S HA 0.607 5.077 4.470 -0.000 0.000 0.300 87 S C 0.728 174.603 174.600 -1.209 0.000 1.121 87 S CA -0.305 57.097 58.200 -1.331 0.000 0.995 87 S CB 2.009 64.435 63.200 -1.289 0.000 1.113 87 S HN 0.794 nan 8.310 nan 0.000 0.547 88 A N -0.340 122.027 122.820 -0.754 0.000 2.860 88 A HA -0.171 4.149 4.320 -0.000 0.000 0.267 88 A C 0.192 177.584 177.584 -0.321 0.000 1.421 88 A CA 0.923 52.705 52.037 -0.424 0.000 0.831 88 A CB -2.684 16.141 19.000 -0.291 0.000 1.041 88 A HN 0.787 nan 8.150 nan 0.000 0.623 89 Q N 0.157 119.731 119.800 -0.378 0.000 2.259 89 Q HA 0.492 4.832 4.340 -0.000 0.000 0.249 89 Q C -2.055 173.711 176.000 -0.390 0.000 0.914 89 Q CA -1.719 53.845 55.803 -0.398 0.000 0.904 89 Q CB 1.045 29.530 28.738 -0.421 0.000 1.213 89 Q HN 0.538 nan 8.270 nan 0.000 0.428 90 P HA -0.013 nan 4.420 nan 0.000 0.274 90 P C 0.363 177.359 177.300 -0.505 0.000 1.256 90 P CA -0.076 62.753 63.100 -0.452 0.000 0.795 90 P CB 0.556 31.945 31.700 -0.518 0.000 1.038 91 G N 0.996 109.633 108.800 -0.272 0.000 2.491 91 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 91 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 91 G C 1.408 176.222 174.900 -0.145 0.000 1.180 91 G CA 0.625 45.629 45.100 -0.161 0.000 0.774 91 G HN 0.767 nan 8.290 nan 0.000 0.562 92 W N -0.009 121.242 121.300 -0.080 0.000 2.364 92 W HA -0.013 4.647 4.660 -0.000 0.000 0.281 92 W C 2.045 178.515 176.519 -0.082 0.000 1.219 92 W CA 1.133 58.432 57.345 -0.077 0.000 1.220 92 W CB -0.733 28.679 29.460 -0.081 0.000 1.127 92 W HN 0.287 nan 8.180 nan 0.000 0.556 93 M N 1.257 120.319 119.600 -0.898 0.000 2.287 93 M HA -0.115 4.365 4.480 -0.000 0.000 0.266 93 M C 2.461 178.526 176.300 -0.392 0.000 1.079 93 M CA 1.463 56.280 55.300 -0.806 0.000 1.146 93 M CB -0.203 31.648 32.600 -1.248 0.000 1.374 93 M HN -0.044 nan 8.290 nan 0.000 0.435 94 Q N -0.370 119.220 119.800 -0.350 0.000 2.135 94 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 94 Q C 1.792 177.707 176.000 -0.142 0.000 0.981 94 Q CA 1.957 57.625 55.803 -0.225 0.000 0.856 94 Q CB -0.121 28.498 28.738 -0.198 0.000 0.902 94 Q HN 0.469 nan 8.270 nan 0.000 0.425 95 S N 0.231 115.869 115.700 -0.103 0.000 2.515 95 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 95 S C 0.632 175.216 174.600 -0.026 0.000 0.987 95 S CA 0.366 58.539 58.200 -0.044 0.000 0.936 95 S CB 0.035 63.235 63.200 0.000 0.000 0.766 95 S HN 0.196 nan 8.310 nan 0.000 0.528 96 L N 1.638 122.841 121.223 -0.033 0.000 2.379 96 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 96 L C 0.476 177.321 176.870 -0.041 0.000 1.084 96 L CA -0.489 54.347 54.840 -0.007 0.000 0.802 96 L CB 1.362 43.442 42.059 0.036 0.000 1.175 96 L HN 0.152 nan 8.230 nan 0.000 0.448 97 S N 0.183 115.867 115.700 -0.026 0.000 2.732 97 S HA 0.875 5.345 4.470 -0.000 0.000 0.293 97 S C 0.169 174.755 174.600 -0.024 0.000 1.159 97 S CA -0.182 57.994 58.200 -0.040 0.000 0.847 97 S CB 1.388 64.567 63.200 -0.035 0.000 1.169 97 S HN 1.112 nan 8.310 nan 0.000 0.501 98 G N 1.818 110.601 108.800 -0.028 0.000 2.614 98 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.303 98 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.303 98 G C 1.142 176.045 174.900 0.005 0.000 1.270 98 G CA 1.915 47.010 45.100 -0.009 0.000 0.988 98 G HN 2.105 nan 8.290 nan 0.000 0.551 99 S N -1.573 114.136 115.700 0.016 0.000 2.406 99 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 99 S C 2.230 176.851 174.600 0.035 0.000 1.020 99 S CA 2.267 60.484 58.200 0.028 0.000 0.965 99 S CB -0.658 62.559 63.200 0.027 0.000 0.798 99 S HN 1.013 nan 8.310 nan 0.000 0.488 100 T N 3.054 117.627 114.554 0.031 0.000 2.746 100 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 100 T C 1.658 176.395 174.700 0.062 0.000 1.039 100 T CA 1.414 63.540 62.100 0.044 0.000 1.142 100 T CB -0.585 68.308 68.868 0.041 0.000 0.866 100 T HN 0.305 nan 8.240 nan 0.000 0.444 101 L N 1.442 122.688 121.223 0.039 0.000 2.056 101 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 101 L C 2.458 179.353 176.870 0.041 0.000 1.078 101 L CA 1.687 56.544 54.840 0.028 0.000 0.749 101 L CB -0.653 41.385 42.059 -0.036 0.000 0.901 101 L HN -0.009 nan 8.230 nan 0.000 0.433 102 R N -0.320 120.205 120.500 0.041 0.000 2.083 102 R HA -0.233 4.107 4.340 -0.000 0.000 0.237 102 R C 2.347 178.702 176.300 0.092 0.000 1.137 102 R CA 2.006 58.149 56.100 0.071 0.000 0.951 102 R CB -0.839 29.503 30.300 0.070 0.000 0.851 102 R HN 0.487 nan 8.270 nan 0.000 0.434 103 Q N -0.278 119.573 119.800 0.084 0.000 2.124 103 Q HA 0.051 4.391 4.340 -0.000 0.000 0.202 103 Q C 1.876 177.951 176.000 0.125 0.000 0.977 103 Q CA 2.145 58.003 55.803 0.091 0.000 0.850 103 Q CB -0.484 28.297 28.738 0.070 0.000 0.901 103 Q HN 0.438 nan 8.270 nan 0.000 0.429 104 A N 0.152 123.062 122.820 0.150 0.000 1.898 104 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 104 A C 2.134 179.866 177.584 0.247 0.000 1.181 104 A CA 1.585 53.763 52.037 0.234 0.000 0.620 104 A CB -0.679 18.524 19.000 0.337 0.000 0.819 104 A HN 0.576 nan 8.150 nan 0.000 0.442 105 M N -0.477 119.228 119.600 0.175 0.000 2.080 105 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 105 M C 1.958 178.382 176.300 0.206 0.000 1.068 105 M CA 1.990 57.399 55.300 0.182 0.000 1.109 105 M CB -0.315 32.374 32.600 0.149 0.000 1.342 105 M HN 0.422 nan 8.290 nan 0.000 0.405 106 I N 0.427 121.094 120.570 0.161 0.000 2.252 106 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 106 I C 1.788 177.986 176.117 0.135 0.000 1.102 106 I CA 1.257 62.631 61.300 0.125 0.000 1.385 106 I CB -0.625 37.433 38.000 0.097 0.000 1.064 106 I HN 0.306 nan 8.210 nan 0.000 0.414 107 D N -0.377 120.127 120.400 0.173 0.000 2.144 107 D HA -0.244 4.396 4.640 -0.000 0.000 0.199 107 D C 1.959 178.443 176.300 0.306 0.000 0.984 107 D CA 1.435 55.558 54.000 0.206 0.000 0.834 107 D CB -0.373 40.552 40.800 0.208 0.000 0.955 107 D HN 0.432 nan 8.370 nan 0.000 0.465 108 H N 0.541 119.770 119.070 0.265 0.000 2.321 108 H HA -0.020 4.536 4.556 0.000 0.000 0.300 108 H C 2.164 177.614 175.328 0.204 0.000 1.087 108 H CA 1.345 57.604 56.048 0.351 0.000 1.319 108 H CB -0.341 29.588 29.762 0.278 0.000 1.379 108 H HN 0.047 nan 8.280 nan 0.000 0.501 109 I N 0.302 120.916 120.570 0.073 0.000 2.099 109 I HA -0.359 3.811 4.170 -0.000 0.000 0.239 109 I C 2.186 178.203 176.117 -0.168 0.000 1.066 109 I CA 1.509 62.743 61.300 -0.109 0.000 1.324 109 I CB -0.467 37.496 38.000 -0.061 0.000 1.037 109 I HN 0.358 nan 8.210 nan 0.000 0.401 110 N N 1.099 119.753 118.700 -0.077 0.000 2.091 110 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 110 N C 1.786 177.198 175.510 -0.164 0.000 1.021 110 N CA 1.884 54.880 53.050 -0.089 0.000 0.862 110 N CB -0.790 37.684 38.487 -0.022 0.000 1.018 110 N HN 0.523 nan 8.380 nan 0.000 0.429 111 G N -0.039 108.625 108.800 -0.226 0.000 2.396 111 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.214 111 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.214 111 G C 1.745 176.320 174.900 -0.541 0.000 1.166 111 G CA 0.434 45.196 45.100 -0.562 0.000 0.793 111 G HN 0.195 nan 8.290 nan 0.000 0.533 112 V N 1.215 120.907 119.914 -0.370 0.000 2.323 112 V HA -0.106 4.014 4.120 -0.000 0.000 0.244 112 V C 2.899 178.958 176.094 -0.059 0.000 1.041 112 V CA 1.790 64.035 62.300 -0.091 0.000 1.025 112 V CB -0.365 31.405 31.823 -0.087 0.000 0.656 112 V HN 0.328 nan 8.190 nan 0.000 0.451 113 M N 0.191 119.652 119.600 -0.233 0.000 2.159 113 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 113 M C 2.325 178.581 176.300 -0.074 0.000 1.063 113 M CA 1.957 57.156 55.300 -0.168 0.000 1.110 113 M CB -1.002 31.400 32.600 -0.330 0.000 1.374 113 M HN 0.494 nan 8.290 nan 0.000 0.411 114 G N -0.457 108.254 108.800 -0.150 0.000 2.476 114 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 114 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 114 G C 1.216 175.992 174.900 -0.207 0.000 1.164 114 G CA 1.721 46.728 45.100 -0.155 0.000 0.768 114 G HN 0.526 nan 8.290 nan 0.000 0.560 115 H N -1.065 117.726 119.070 -0.465 0.000 2.457 115 H HA 0.040 4.596 4.556 0.000 0.000 0.294 115 H C 1.092 175.958 175.328 -0.770 0.000 1.064 115 H CA 0.986 56.568 56.048 -0.776 0.000 1.330 115 H CB -0.000 28.823 29.762 -1.565 0.000 1.395 115 H HN 0.429 nan 8.280 nan 0.000 0.541 116 Y N 0.445 120.622 120.300 -0.205 0.000 2.658 116 Y HA 0.226 4.776 4.550 -0.000 0.000 0.276 116 Y C 0.472 176.323 175.900 -0.081 0.000 1.167 116 Y CA -0.512 57.485 58.100 -0.173 0.000 1.230 116 Y CB -0.022 38.467 38.460 0.048 0.000 1.144 116 Y HN -0.032 nan 8.280 nan 0.000 0.529 117 K N 0.538 120.933 120.400 -0.008 0.000 2.472 117 K HA 0.199 4.519 4.320 -0.000 0.000 0.280 117 K C 1.237 177.852 176.600 0.024 0.000 1.028 117 K CA 1.161 57.462 56.287 0.023 0.000 1.045 117 K CB -0.026 32.452 32.500 -0.037 0.000 0.902 117 K HN 0.604 nan 8.250 nan 0.000 0.478 118 G N 3.620 112.462 108.800 0.070 0.000 2.155 118 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 118 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 118 G C 0.409 175.348 174.900 0.064 0.000 0.983 118 G CA 0.826 45.961 45.100 0.058 0.000 0.676 118 G HN 0.749 nan 8.290 nan 0.000 0.528 119 K N -0.809 119.638 120.400 0.079 0.000 2.402 119 K HA 0.353 4.673 4.320 -0.000 0.000 0.204 119 K C 0.347 177.022 176.600 0.125 0.000 1.056 119 K CA -0.178 56.173 56.287 0.106 0.000 1.069 119 K CB 1.043 33.553 32.500 0.016 0.000 0.888 119 K HN 0.313 nan 8.250 nan 0.000 0.546 120 I N 1.213 121.822 120.570 0.065 0.000 2.362 120 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 120 I C 1.170 177.258 176.117 -0.049 0.000 0.994 120 I CA -0.269 60.984 61.300 -0.078 0.000 1.158 120 I CB 1.138 38.962 38.000 -0.294 0.000 1.315 120 I HN -0.020 nan 8.210 nan 0.000 0.451 121 A N 6.471 129.242 122.820 -0.083 0.000 1.858 121 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 121 A C 0.804 178.376 177.584 -0.019 0.000 1.190 121 A CA 1.314 53.324 52.037 -0.044 0.000 0.617 121 A CB -0.031 18.916 19.000 -0.088 0.000 0.827 121 A HN 0.770 nan 8.150 nan 0.000 0.443 122 Q N -3.156 116.587 119.800 -0.095 0.000 2.372 122 Q HA 0.490 4.830 4.340 -0.000 0.000 0.273 122 Q C -1.926 174.012 176.000 -0.105 0.000 1.078 122 Q CA -0.303 55.492 55.803 -0.013 0.000 0.806 122 Q CB 2.141 30.886 28.738 0.013 0.000 1.332 122 Q HN 0.569 nan 8.270 nan 0.000 0.435 123 W N 1.487 122.817 121.300 0.050 0.000 2.587 123 W HA 0.324 4.984 4.660 -0.000 0.000 0.324 123 W C -0.687 175.857 176.519 0.043 0.000 1.040 123 W CA -0.496 56.873 57.345 0.039 0.000 1.222 123 W CB 1.586 31.063 29.460 0.029 0.000 1.381 123 W HN 0.456 nan 8.180 nan 0.000 0.483 124 D N 3.430 124.036 120.400 0.342 0.000 2.402 124 D HA 0.053 4.693 4.640 -0.000 0.000 0.235 124 D C 1.037 177.448 176.300 0.185 0.000 1.226 124 D CA 0.203 54.326 54.000 0.204 0.000 0.918 124 D CB 1.328 42.217 40.800 0.147 0.000 1.043 124 D HN 0.106 nan 8.370 nan 0.000 0.506 125 V N 2.127 122.074 119.914 0.055 0.000 2.283 125 V HA -0.090 4.030 4.120 -0.000 0.000 0.243 125 V C 1.039 177.053 176.094 -0.134 0.000 1.039 125 V CA 0.975 63.168 62.300 -0.177 0.000 1.016 125 V CB 0.150 31.570 31.823 -0.671 0.000 0.650 125 V HN 0.286 nan 8.190 nan 0.000 0.449 126 V N 0.505 120.374 119.914 -0.076 0.000 2.680 126 V HA 0.514 4.634 4.120 -0.000 0.000 0.309 126 V C -0.794 175.341 176.094 0.068 0.000 1.052 126 V CA -0.737 61.640 62.300 0.128 0.000 0.908 126 V CB 1.802 33.754 31.823 0.215 0.000 1.001 126 V HN 0.450 nan 8.190 nan 0.000 0.431 127 N N 1.957 120.691 118.700 0.057 0.000 2.399 127 N HA 0.370 5.110 4.740 -0.000 0.000 0.284 127 N C -0.546 175.013 175.510 0.082 0.000 1.025 127 N CA -0.449 52.461 53.050 -0.234 0.000 0.885 127 N CB 1.219 39.248 38.487 -0.765 0.000 1.339 127 N HN 0.767 nan 8.380 nan 0.000 0.487 128 E N 1.287 121.539 120.200 0.087 0.000 2.271 128 E HA -0.239 4.111 4.350 -0.000 0.000 0.223 128 E C -0.109 176.826 176.600 0.558 0.000 1.223 128 E CA 0.572 57.204 56.400 0.387 0.000 0.704 128 E CB -1.389 28.712 29.700 0.668 0.000 1.194 128 E HN 0.611 nan 8.360 nan 0.000 0.375 129 A N -0.141 123.061 122.820 0.635 0.000 2.081 129 A HA 0.191 4.511 4.320 -0.000 0.000 0.214 129 A C 0.482 178.197 177.584 0.219 0.000 1.158 129 A CA 0.485 52.841 52.037 0.532 0.000 0.724 129 A CB 0.239 19.523 19.000 0.474 0.000 0.826 129 A HN 0.226 nan 8.150 nan 0.000 0.463 130 F N -0.294 119.782 119.950 0.210 0.000 2.403 130 F HA 0.492 5.019 4.527 -0.000 0.000 0.326 130 F C 1.069 176.883 175.800 0.024 0.000 1.081 130 F CA -0.441 57.612 58.000 0.089 0.000 1.041 130 F CB 1.320 40.357 39.000 0.062 0.000 1.234 130 F HN -0.012 nan 8.300 nan 0.000 0.503 131 S N 0.156 115.950 115.700 0.156 0.000 2.652 131 S HA 0.195 4.665 4.470 -0.000 0.000 0.270 131 S C 0.295 174.925 174.600 0.051 0.000 1.243 131 S CA -0.687 57.553 58.200 0.067 0.000 0.999 131 S CB 0.623 63.844 63.200 0.035 0.000 0.973 131 S HN 0.598 nan 8.310 nan 0.000 0.544 132 D N 0.866 121.280 120.400 0.024 0.000 2.369 132 D HA 0.056 4.696 4.640 -0.000 0.000 0.211 132 D C 0.671 176.958 176.300 -0.021 0.000 1.077 132 D CA 0.211 54.206 54.000 -0.009 0.000 0.842 132 D CB -0.027 40.788 40.800 0.025 0.000 0.947 132 D HN 0.780 nan 8.370 nan 0.000 0.509 133 D N 0.276 120.674 120.400 -0.003 0.000 2.392 133 D HA -0.030 4.610 4.640 -0.000 0.000 0.228 133 D C 1.619 177.910 176.300 -0.014 0.000 1.003 133 D CA 0.834 54.828 54.000 -0.010 0.000 0.917 133 D CB -0.362 40.437 40.800 -0.002 0.000 0.890 133 D HN 0.192 nan 8.370 nan 0.000 0.532 134 G N -0.168 108.622 108.800 -0.018 0.000 2.179 134 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 134 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 134 G C 1.169 176.076 174.900 0.012 0.000 0.977 134 G CA 0.907 45.998 45.100 -0.015 0.000 0.641 134 G HN 0.734 nan 8.290 nan 0.000 0.533 135 S N -0.311 115.404 115.700 0.024 0.000 2.496 135 S HA 0.372 4.842 4.470 -0.000 0.000 0.224 135 S C 2.397 177.033 174.600 0.060 0.000 0.996 135 S CA 1.482 59.703 58.200 0.034 0.000 0.927 135 S CB -0.010 63.209 63.200 0.030 0.000 0.774 135 S HN 2.371 nan 8.310 nan 0.000 0.524 136 G N 0.562 109.416 108.800 0.090 0.000 2.168 136 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.263 136 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.263 136 G C 0.417 175.482 174.900 0.276 0.000 0.977 136 G CA 0.143 45.331 45.100 0.146 0.000 0.659 136 G HN 1.084 nan 8.290 nan 0.000 0.533 137 G N -1.055 107.858 108.800 0.188 0.000 2.537 137 G HA2 0.611 4.571 3.960 -0.000 0.000 0.297 137 G HA3 0.611 4.571 3.960 -0.000 0.000 0.297 137 G C 0.153 175.022 174.900 -0.052 0.000 1.310 137 G CA -0.858 44.302 45.100 0.100 0.000 1.027 137 G HN 0.308 nan 8.290 nan 0.000 0.505 138 R N 0.095 120.442 120.500 -0.255 0.000 2.543 138 R HA 0.135 4.475 4.340 -0.000 0.000 0.277 138 R C 0.741 176.952 176.300 -0.148 0.000 1.074 138 R CA -0.405 55.459 56.100 -0.392 0.000 1.076 138 R CB 0.718 30.864 30.300 -0.256 0.000 0.993 138 R HN 0.632 nan 8.270 nan 0.000 0.459 139 R N 1.570 122.008 120.500 -0.104 0.000 2.590 139 R HA -0.077 4.263 4.340 -0.000 0.000 0.274 139 R C -0.452 175.815 176.300 -0.055 0.000 1.061 139 R CA -0.033 56.032 56.100 -0.058 0.000 1.081 139 R CB 0.425 30.681 30.300 -0.073 0.000 0.984 139 R HN 0.421 nan 8.270 nan 0.000 0.448 140 D N 2.813 123.174 120.400 -0.066 0.000 2.411 140 D HA 0.119 4.759 4.640 -0.000 0.000 0.225 140 D C -1.105 175.143 176.300 -0.086 0.000 1.156 140 D CA -0.091 53.872 54.000 -0.062 0.000 0.874 140 D CB 0.607 41.378 40.800 -0.049 0.000 1.034 140 D HN 0.549 nan 8.370 nan 0.000 0.502 141 S N 2.602 118.240 115.700 -0.104 0.000 2.704 141 S HA 0.345 4.815 4.470 -0.000 0.000 0.296 141 S C 1.237 175.735 174.600 -0.171 0.000 1.138 141 S CA -0.788 57.336 58.200 -0.126 0.000 0.875 141 S CB 1.190 64.321 63.200 -0.114 0.000 1.151 141 S HN 0.337 nan 8.310 nan 0.000 0.500 142 N N 1.317 119.913 118.700 -0.173 0.000 2.094 142 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 142 N C 1.526 176.862 175.510 -0.289 0.000 1.023 142 N CA 1.735 54.672 53.050 -0.189 0.000 0.857 142 N CB -1.187 37.202 38.487 -0.164 0.000 1.013 142 N HN 0.656 nan 8.380 nan 0.000 0.426 143 L N -0.245 120.702 121.223 -0.460 0.000 1.994 143 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 143 L C 2.902 179.128 176.870 -1.073 0.000 1.071 143 L CA 1.695 56.013 54.840 -0.870 0.000 0.745 143 L CB -0.659 40.542 42.059 -1.430 0.000 0.892 143 L HN 0.242 nan 8.230 nan 0.000 0.431 144 Q N 0.578 119.904 119.800 -0.789 0.000 2.096 144 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 144 Q C 2.159 178.084 176.000 -0.123 0.000 0.982 144 Q CA 1.619 57.263 55.803 -0.265 0.000 0.850 144 Q CB -0.156 28.594 28.738 0.021 0.000 0.901 144 Q HN 0.232 nan 8.270 nan 0.000 0.422 145 R N -0.313 120.098 120.500 -0.149 0.000 2.341 145 R HA -0.066 4.274 4.340 -0.000 0.000 0.213 145 R C 1.595 177.857 176.300 -0.064 0.000 1.082 145 R CA 1.330 57.380 56.100 -0.082 0.000 1.017 145 R CB -0.268 29.981 30.300 -0.085 0.000 0.860 145 R HN 0.513 nan 8.270 nan 0.000 0.473 146 T N -3.061 111.439 114.554 -0.090 0.000 3.129 146 T HA 0.242 4.592 4.350 -0.000 0.000 0.251 146 T C 0.713 175.443 174.700 0.050 0.000 1.117 146 T CA 0.323 62.408 62.100 -0.024 0.000 1.034 146 T CB 0.713 69.563 68.868 -0.031 0.000 0.968 146 T HN 0.301 nan 8.240 nan 0.000 0.526 147 G N 0.808 109.657 108.800 0.082 0.000 2.453 147 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.665 147 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.665 147 G C -0.099 174.953 174.900 0.253 0.000 1.411 147 G CA -0.298 44.883 45.100 0.134 0.000 0.889 147 G HN 0.106 nan 8.290 nan 0.000 0.651 148 N N 0.261 119.075 118.700 0.191 0.000 2.223 148 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 148 N C 1.880 177.497 175.510 0.177 0.000 1.016 148 N CA 1.980 55.147 53.050 0.194 0.000 0.863 148 N CB 0.070 38.618 38.487 0.101 0.000 0.983 148 N HN 0.671 nan 8.380 nan 0.000 0.429 149 D N -0.117 120.382 120.400 0.165 0.000 2.378 149 D HA -0.149 4.491 4.640 -0.000 0.000 0.227 149 D C 1.687 178.079 176.300 0.153 0.000 1.012 149 D CA 0.116 54.191 54.000 0.126 0.000 0.905 149 D CB -1.071 39.788 40.800 0.098 0.000 0.895 149 D HN 0.617 nan 8.370 nan 0.000 0.532 150 W N 1.129 122.486 121.300 0.094 0.000 2.402 150 W HA -0.052 4.609 4.660 0.000 0.000 0.286 150 W C 1.515 178.121 176.519 0.145 0.000 1.221 150 W CA 0.038 57.441 57.345 0.096 0.000 1.257 150 W CB -0.974 28.534 29.460 0.079 0.000 1.120 150 W HN -0.062 nan 8.180 nan 0.000 0.551 151 I N 1.521 121.764 120.570 -0.544 0.000 2.163 151 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 151 I C 2.831 179.010 176.117 0.103 0.000 1.081 151 I CA 2.307 63.336 61.300 -0.452 0.000 1.353 151 I CB -0.770 36.977 38.000 -0.421 0.000 1.054 151 I HN 0.019 nan 8.210 nan 0.000 0.407 152 E N 1.315 121.547 120.200 0.055 0.000 2.077 152 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 152 E C 2.269 178.854 176.600 -0.024 0.000 0.989 152 E CA 1.542 57.841 56.400 -0.168 0.000 0.800 152 E CB 0.089 29.557 29.700 -0.386 0.000 0.746 152 E HN 0.278 nan 8.360 nan 0.000 0.452 153 V N 1.558 121.493 119.914 0.036 0.000 2.407 153 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 153 V C 2.599 178.739 176.094 0.077 0.000 1.055 153 V CA 1.756 64.095 62.300 0.065 0.000 1.049 153 V CB -0.894 30.994 31.823 0.107 0.000 0.662 153 V HN 0.467 nan 8.190 nan 0.000 0.455 154 A N -0.320 122.557 122.820 0.094 0.000 1.883 154 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 154 A C 2.046 179.578 177.584 -0.085 0.000 1.186 154 A CA 2.038 54.087 52.037 0.019 0.000 0.624 154 A CB -0.762 18.237 19.000 -0.003 0.000 0.822 154 A HN 0.468 nan 8.150 nan 0.000 0.444 155 F N -0.223 119.720 119.950 -0.012 0.000 2.134 155 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 155 F C 2.644 178.419 175.800 -0.042 0.000 1.097 155 F CA 1.704 59.689 58.000 -0.026 0.000 1.264 155 F CB -0.222 38.739 39.000 -0.065 0.000 1.001 155 F HN 0.109 nan 8.300 nan 0.000 0.479 156 R N -0.596 119.966 120.500 0.103 0.000 2.092 156 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 156 R C 2.083 178.399 176.300 0.028 0.000 1.119 156 R CA 1.766 57.891 56.100 0.042 0.000 0.970 156 R CB -1.004 29.300 30.300 0.007 0.000 0.864 156 R HN 0.234 nan 8.270 nan 0.000 0.440 157 T N 1.211 115.776 114.554 0.020 0.000 2.652 157 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 157 T C 2.002 176.687 174.700 -0.025 0.000 1.039 157 T CA 1.625 63.726 62.100 0.001 0.000 1.153 157 T CB -0.293 68.578 68.868 0.006 0.000 0.863 157 T HN 0.374 nan 8.240 nan 0.000 0.428 158 A N 1.764 124.555 122.820 -0.048 0.000 1.902 158 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 158 A C 2.251 179.820 177.584 -0.025 0.000 1.181 158 A CA 2.100 54.083 52.037 -0.090 0.000 0.623 158 A CB -0.590 18.322 19.000 -0.146 0.000 0.818 158 A HN 0.362 nan 8.150 nan 0.000 0.443 159 R N 0.353 120.872 120.500 0.031 0.000 2.083 159 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 159 R C 2.094 178.409 176.300 0.025 0.000 1.137 159 R CA 2.245 58.375 56.100 0.050 0.000 0.951 159 R CB -0.930 29.409 30.300 0.064 0.000 0.851 159 R HN 0.380 nan 8.270 nan 0.000 0.434 160 A N -0.008 122.819 122.820 0.011 0.000 1.930 160 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 160 A C 2.355 179.934 177.584 -0.009 0.000 1.175 160 A CA 1.609 53.648 52.037 0.003 0.000 0.627 160 A CB -0.907 18.094 19.000 0.001 0.000 0.815 160 A HN 0.524 nan 8.150 nan 0.000 0.443 161 A N -1.194 121.611 122.820 -0.026 0.000 1.897 161 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 161 A C 0.933 178.497 177.584 -0.034 0.000 1.181 161 A CA 1.612 53.621 52.037 -0.046 0.000 0.620 161 A CB -0.044 18.902 19.000 -0.088 0.000 0.821 161 A HN 0.377 nan 8.150 nan 0.000 0.443 162 D N -2.281 118.110 120.400 -0.014 0.000 2.364 162 D HA 0.350 4.990 4.640 -0.000 0.000 0.251 162 D C -2.378 173.955 176.300 0.055 0.000 1.282 162 D CA -1.769 52.248 54.000 0.028 0.000 0.927 162 D CB 1.247 42.086 40.800 0.066 0.000 1.267 162 D HN -0.074 nan 8.370 nan 0.000 0.531 163 P HA -0.056 nan 4.420 nan 0.000 0.219 163 P C 1.077 178.418 177.300 0.069 0.000 1.146 163 P CA 0.820 63.951 63.100 0.051 0.000 0.808 163 P CB 0.320 32.042 31.700 0.036 0.000 0.779 164 A N -0.689 122.175 122.820 0.073 0.000 2.066 164 A HA 0.254 4.574 4.320 -0.000 0.000 0.218 164 A C 1.371 179.019 177.584 0.107 0.000 1.157 164 A CA 0.729 52.813 52.037 0.079 0.000 0.670 164 A CB -1.018 18.024 19.000 0.070 0.000 0.804 164 A HN 0.257 nan 8.150 nan 0.000 0.453 165 A N 0.390 123.298 122.820 0.147 0.000 2.327 165 A HA 0.483 4.803 4.320 -0.000 0.000 0.283 165 A C 0.133 177.829 177.584 0.188 0.000 1.127 165 A CA -0.545 51.612 52.037 0.200 0.000 0.810 165 A CB 0.245 19.462 19.000 0.362 0.000 1.066 165 A HN 0.331 nan 8.150 nan 0.000 0.492 166 K N 1.987 122.490 120.400 0.173 0.000 2.379 166 K HA 0.247 4.567 4.320 -0.000 0.000 0.284 166 K C -0.921 175.823 176.600 0.240 0.000 1.044 166 K CA 0.243 56.637 56.287 0.178 0.000 0.974 166 K CB 0.409 32.998 32.500 0.148 0.000 0.962 166 K HN 0.571 nan 8.250 nan 0.000 0.474 167 L N 4.174 125.560 121.223 0.272 0.000 2.264 167 L HA 0.287 4.627 4.340 -0.000 0.000 0.289 167 L C -0.228 176.910 176.870 0.447 0.000 1.044 167 L CA -0.851 54.219 54.840 0.383 0.000 0.807 167 L CB 0.942 43.288 42.059 0.479 0.000 1.192 167 L HN 0.605 nan 8.230 nan 0.000 0.425 168 c N 2.266 121.119 118.600 0.422 0.000 2.411 168 c HA 0.412 4.982 4.570 -0.000 0.000 0.330 168 c C -0.130 174.263 174.090 0.505 0.000 1.224 168 c CA -0.861 55.683 56.329 0.358 0.000 1.770 168 c CB 1.244 43.864 42.510 0.184 0.000 2.297 168 c HN 0.597 nan 8.230 nan 0.000 0.507 169 Y N 2.940 123.443 120.300 0.339 0.000 2.326 169 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 169 Y C -0.071 175.839 175.900 0.016 0.000 1.023 169 Y CA -0.135 58.123 58.100 0.263 0.000 1.143 169 Y CB 0.393 38.969 38.460 0.194 0.000 1.183 169 Y HN 0.788 nan 8.280 nan 0.000 0.485 170 N N 4.046 122.238 118.700 -0.847 0.000 2.269 170 N HA 0.447 5.186 4.740 -0.000 0.000 0.304 170 N C -2.106 172.922 175.510 -0.803 0.000 1.072 170 N CA -0.351 52.304 53.050 -0.660 0.000 0.802 170 N CB 1.271 39.548 38.487 -0.350 0.000 1.348 170 N HN 0.730 nan 8.380 nan 0.000 0.484 171 D N 0.285 120.379 120.400 -0.509 0.000 2.683 171 D HA 0.177 4.817 4.640 -0.000 0.000 0.246 171 D C -1.446 174.793 176.300 -0.101 0.000 1.238 171 D CA -0.356 53.483 54.000 -0.269 0.000 0.759 171 D CB 0.716 41.386 40.800 -0.215 0.000 1.349 171 D HN 0.405 nan 8.370 nan 0.000 0.426 172 Y N 0.236 120.538 120.300 0.004 0.000 2.488 172 Y HA 0.528 5.078 4.550 -0.000 0.000 0.325 172 Y C 0.891 176.868 175.900 0.128 0.000 1.204 172 Y CA -0.762 57.375 58.100 0.062 0.000 1.229 172 Y CB 0.502 39.046 38.460 0.140 0.000 1.274 172 Y HN 0.604 nan 8.280 nan 0.000 0.493 173 N N 0.567 119.408 118.700 0.236 0.000 2.741 173 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 173 N C -0.209 175.528 175.510 0.378 0.000 1.115 173 N CA 0.894 54.126 53.050 0.302 0.000 0.724 173 N CB -1.111 37.396 38.487 0.034 0.000 1.090 173 N HN 0.805 nan 8.380 nan 0.000 0.558 174 I N -3.674 117.085 120.570 0.315 0.000 3.856 174 I HA 0.293 4.463 4.170 -0.000 0.000 0.330 174 I C 0.877 177.304 176.117 0.517 0.000 1.546 174 I CA -0.395 61.122 61.300 0.362 0.000 1.132 174 I CB 0.551 38.657 38.000 0.177 0.000 1.157 174 I HN -0.127 nan 8.210 nan 0.000 0.440 175 E N 1.048 121.483 120.200 0.392 0.000 2.140 175 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 175 E C 0.736 177.394 176.600 0.096 0.000 0.973 175 E CA 0.373 56.911 56.400 0.231 0.000 0.829 175 E CB 0.022 29.625 29.700 -0.162 0.000 0.781 175 E HN 0.376 nan 8.360 nan 0.000 0.466 176 N N 0.660 119.179 118.700 -0.303 0.000 2.430 176 N HA -0.069 4.671 4.740 -0.000 0.000 0.265 176 N C 0.061 175.411 175.510 -0.267 0.000 1.100 176 N CA -0.081 52.587 53.050 -0.636 0.000 0.961 176 N CB 0.360 37.703 38.487 -1.906 0.000 1.075 176 N HN 0.278 nan 8.380 nan 0.000 0.478 177 W N 3.409 124.560 121.300 -0.249 0.000 2.364 177 W HA -0.190 4.470 4.660 0.000 0.000 0.281 177 W C 1.234 177.681 176.519 -0.120 0.000 1.219 177 W CA 1.813 59.080 57.345 -0.130 0.000 1.220 177 W CB 0.159 29.537 29.460 -0.136 0.000 1.127 177 W HN 0.634 nan 8.180 nan 0.000 0.556 178 T N -2.575 111.839 114.554 -0.233 0.000 3.113 178 T HA -0.066 4.284 4.350 -0.000 0.000 0.256 178 T C 0.443 175.117 174.700 -0.043 0.000 1.131 178 T CA -0.131 61.844 62.100 -0.209 0.000 1.074 178 T CB -0.567 68.241 68.868 -0.100 0.000 0.944 178 T HN -0.063 nan 8.240 nan 0.000 0.516 179 W N 1.315 122.569 121.300 -0.077 0.000 2.170 179 W HA 0.679 5.339 4.660 0.000 0.000 0.336 179 W C 1.649 178.112 176.519 -0.094 0.000 1.283 179 W CA -1.443 55.871 57.345 -0.051 0.000 1.224 179 W CB 0.255 29.718 29.460 0.003 0.000 1.132 179 W HN 0.239 nan 8.180 nan 0.000 0.571 180 A N 2.948 125.867 122.820 0.165 0.000 1.892 180 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 180 A C 2.118 179.738 177.584 0.059 0.000 1.188 180 A CA 2.134 54.208 52.037 0.061 0.000 0.631 180 A CB -0.625 18.405 19.000 0.049 0.000 0.822 180 A HN 0.707 nan 8.150 nan 0.000 0.447 181 K N -1.113 119.346 120.400 0.099 0.000 2.063 181 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 181 K C 2.101 178.711 176.600 0.017 0.000 1.048 181 K CA 1.937 58.263 56.287 0.064 0.000 0.928 181 K CB -0.383 32.157 32.500 0.066 0.000 0.713 181 K HN 0.522 nan 8.250 nan 0.000 0.442 182 T N 1.373 116.011 114.554 0.140 0.000 2.684 182 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 182 T C 1.804 176.540 174.700 0.061 0.000 1.036 182 T CA 1.253 63.462 62.100 0.181 0.000 1.148 182 T CB -0.140 68.855 68.868 0.212 0.000 0.863 182 T HN 0.282 nan 8.240 nan 0.000 0.436 183 Q N 0.375 120.118 119.800 -0.095 0.000 2.172 183 Q HA 0.068 4.408 4.340 -0.000 0.000 0.200 183 Q C 2.751 178.703 176.000 -0.080 0.000 0.964 183 Q CA 1.362 57.069 55.803 -0.159 0.000 0.855 183 Q CB -0.976 27.623 28.738 -0.231 0.000 0.918 183 Q HN 0.620 nan 8.270 nan 0.000 0.444 184 G N 0.334 109.068 108.800 -0.110 0.000 2.422 184 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 184 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 184 G C 1.582 176.196 174.900 -0.477 0.000 1.146 184 G CA 0.967 45.982 45.100 -0.141 0.000 0.769 184 G HN 0.272 nan 8.290 nan 0.000 0.547 185 V N -0.420 119.078 119.914 -0.692 0.000 2.488 185 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 185 V C 2.205 178.225 176.094 -0.123 0.000 1.046 185 V CA 1.364 63.260 62.300 -0.674 0.000 1.053 185 V CB -0.642 30.957 31.823 -0.373 0.000 0.679 185 V HN 0.445 nan 8.190 nan 0.000 0.458 186 Y N 2.286 122.550 120.300 -0.060 0.000 2.081 186 Y HA -0.287 4.263 4.550 -0.000 0.000 0.280 186 Y C 2.516 178.265 175.900 -0.251 0.000 1.163 186 Y CA 2.157 60.077 58.100 -0.300 0.000 1.135 186 Y CB -0.446 37.774 38.460 -0.399 0.000 0.970 186 Y HN 0.297 nan 8.280 nan 0.000 0.498 187 N N 0.092 118.657 118.700 -0.225 0.000 2.166 187 N HA -0.237 4.503 4.740 -0.000 0.000 0.186 187 N C 2.062 177.393 175.510 -0.299 0.000 1.019 187 N CA 1.768 54.668 53.050 -0.251 0.000 0.856 187 N CB -0.634 37.792 38.487 -0.102 0.000 0.993 187 N HN 0.559 nan 8.380 nan 0.000 0.426 188 M N 0.501 119.909 119.600 -0.320 0.000 2.086 188 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 188 M C 1.632 177.504 176.300 -0.714 0.000 1.067 188 M CA 1.345 56.342 55.300 -0.506 0.000 1.116 188 M CB 0.044 32.336 32.600 -0.513 0.000 1.348 188 M HN -0.121 nan 8.290 nan 0.000 0.407 189 V N 0.471 120.081 119.914 -0.506 0.000 2.307 189 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 189 V C 2.548 178.488 176.094 -0.257 0.000 1.045 189 V CA 1.903 64.005 62.300 -0.331 0.000 1.024 189 V CB -0.987 30.806 31.823 -0.050 0.000 0.651 189 V HN 0.518 nan 8.190 nan 0.000 0.449 190 R N 0.081 120.342 120.500 -0.399 0.000 2.094 190 R HA -0.277 4.063 4.340 -0.000 0.000 0.239 190 R C 2.190 178.391 176.300 -0.165 0.000 1.137 190 R CA 2.575 58.472 56.100 -0.339 0.000 0.943 190 R CB -0.642 29.360 30.300 -0.497 0.000 0.850 190 R HN 0.660 nan 8.270 nan 0.000 0.433 191 D N -0.519 119.786 120.400 -0.158 0.000 2.104 191 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 191 D C 1.822 178.195 176.300 0.121 0.000 0.994 191 D CA 1.293 55.275 54.000 -0.030 0.000 0.830 191 D CB -0.123 40.658 40.800 -0.032 0.000 0.959 191 D HN 0.088 nan 8.370 nan 0.000 0.452 192 F N 1.113 120.987 119.950 -0.126 0.000 2.065 192 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 192 F C 2.361 178.096 175.800 -0.108 0.000 1.112 192 F CA 1.023 58.944 58.000 -0.131 0.000 1.212 192 F CB -0.840 38.043 39.000 -0.195 0.000 0.975 192 F HN 0.010 nan 8.300 nan 0.000 0.476 193 K N 0.311 120.768 120.400 0.095 0.000 2.097 193 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 193 K C 1.991 178.598 176.600 0.012 0.000 1.049 193 K CA 1.114 57.418 56.287 0.029 0.000 0.933 193 K CB -0.804 31.697 32.500 0.002 0.000 0.717 193 K HN 0.434 nan 8.250 nan 0.000 0.442 194 Q N 0.109 119.913 119.800 0.006 0.000 2.167 194 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 194 Q C 1.759 177.762 176.000 0.005 0.000 0.970 194 Q CA 1.157 56.959 55.803 -0.001 0.000 0.855 194 Q CB 0.073 28.805 28.738 -0.010 0.000 0.911 194 Q HN 0.232 nan 8.270 nan 0.000 0.438 195 R N -1.334 119.175 120.500 0.014 0.000 2.312 195 R HA 0.137 4.477 4.340 -0.000 0.000 0.205 195 R C 0.655 176.941 176.300 -0.023 0.000 0.904 195 R CA 0.553 56.653 56.100 -0.000 0.000 1.052 195 R CB 0.916 31.221 30.300 0.008 0.000 1.014 195 R HN 0.287 nan 8.270 nan 0.000 0.503 196 G N 1.222 110.007 108.800 -0.025 0.000 2.130 196 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 196 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 196 G C 0.057 174.911 174.900 -0.077 0.000 0.999 196 G CA -0.238 44.840 45.100 -0.037 0.000 0.686 196 G HN 0.103 nan 8.290 nan 0.000 0.515 197 V N 2.214 122.045 119.914 -0.137 0.000 2.572 197 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 197 V C -0.990 174.996 176.094 -0.182 0.000 1.039 197 V CA -0.592 61.547 62.300 -0.270 0.000 1.055 197 V CB 1.217 32.620 31.823 -0.701 0.000 0.969 197 V HN 0.273 nan 8.190 nan 0.000 0.482 198 P HA 0.244 nan 4.420 nan 0.000 0.256 198 P C -0.555 176.736 177.300 -0.015 0.000 1.688 198 P CA 0.334 63.422 63.100 -0.020 0.000 1.162 198 P CB 0.173 31.898 31.700 0.042 0.000 1.870 199 I N 1.909 122.418 120.570 -0.101 0.000 2.433 199 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 199 I C 0.229 176.364 176.117 0.031 0.000 1.001 199 I CA -0.626 60.595 61.300 -0.132 0.000 1.119 199 I CB 2.045 39.827 38.000 -0.363 0.000 1.289 199 I HN -0.074 nan 8.210 nan 0.000 0.438 200 D N 5.939 126.408 120.400 0.115 0.000 2.423 200 D HA 0.140 4.780 4.640 -0.000 0.000 0.212 200 D C 0.078 176.458 176.300 0.133 0.000 1.060 200 D CA 0.478 54.552 54.000 0.123 0.000 0.872 200 D CB 0.602 41.488 40.800 0.142 0.000 1.012 200 D HN 0.572 nan 8.370 nan 0.000 0.503 201 c N -0.930 117.763 118.600 0.156 0.000 3.312 201 c HA 0.733 5.303 4.570 -0.000 0.000 0.332 201 c C -1.279 172.894 174.090 0.139 0.000 1.340 201 c CA -0.773 55.647 56.329 0.151 0.000 1.265 201 c CB 1.213 43.813 42.510 0.150 0.000 1.563 201 c HN -0.104 nan 8.230 nan 0.000 0.471 202 V N 1.757 121.721 119.914 0.082 0.000 2.604 202 V HA 0.800 4.920 4.120 -0.000 0.000 0.305 202 V C 0.717 176.680 176.094 -0.220 0.000 1.043 202 V CA 0.392 62.629 62.300 -0.106 0.000 0.888 202 V CB 1.847 33.493 31.823 -0.294 0.000 0.995 202 V HN 1.384 nan 8.190 nan 0.000 0.429 203 G N 3.118 111.697 108.800 -0.368 0.000 2.415 203 G HA2 0.607 4.567 3.960 -0.000 0.000 0.317 203 G HA3 0.607 4.567 3.960 -0.000 0.000 0.317 203 G C -0.971 173.617 174.900 -0.519 0.000 1.152 203 G CA -0.271 44.655 45.100 -0.290 0.000 0.956 203 G HN 0.448 nan 8.290 nan 0.000 0.458 204 F N 1.847 121.749 119.950 -0.080 0.000 2.368 204 F HA 0.232 4.759 4.527 -0.000 0.000 0.362 204 F C 1.814 177.524 175.800 -0.149 0.000 1.137 204 F CA -0.476 57.491 58.000 -0.054 0.000 1.161 204 F CB 1.577 40.664 39.000 0.145 0.000 1.265 204 F HN 0.530 nan 8.300 nan 0.000 0.530 205 Q N 1.382 121.097 119.800 -0.141 0.000 2.112 205 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 205 Q C 0.879 176.586 176.000 -0.488 0.000 0.987 205 Q CA 1.630 57.228 55.803 -0.343 0.000 0.858 205 Q CB -0.177 28.415 28.738 -0.243 0.000 0.905 205 Q HN 0.780 nan 8.270 nan 0.000 0.420 206 S N 0.117 115.551 115.700 -0.443 0.000 3.749 206 S HA -0.121 4.349 4.470 -0.000 0.000 0.348 206 S C -0.699 173.328 174.600 -0.954 0.000 1.045 206 S CA 0.127 57.809 58.200 -0.864 0.000 1.051 206 S CB -1.673 61.249 63.200 -0.462 0.000 0.898 206 S HN 0.416 nan 8.310 nan 0.000 0.472 207 H N 0.475 119.267 119.070 -0.463 0.000 3.004 207 H HA 0.337 4.893 4.556 0.000 0.000 0.267 207 H C -0.041 175.141 175.328 -0.244 0.000 1.165 207 H CA 0.090 56.013 56.048 -0.210 0.000 1.450 207 H CB -0.134 29.639 29.762 0.020 0.000 1.488 207 H HN 0.254 nan 8.280 nan 0.000 0.478 208 F N 3.528 123.574 119.950 0.160 0.000 2.420 208 F HA 0.195 4.722 4.527 -0.000 0.000 0.342 208 F C 0.708 176.572 175.800 0.107 0.000 1.113 208 F CA -0.691 57.377 58.000 0.114 0.000 1.059 208 F CB 1.154 40.179 39.000 0.042 0.000 1.128 208 F HN 0.589 nan 8.300 nan 0.000 0.475 209 N N -1.683 117.200 118.700 0.305 0.000 3.449 209 N HA 0.188 4.928 4.740 -0.000 0.000 0.312 209 N C 0.204 175.812 175.510 0.163 0.000 1.557 209 N CA -0.209 52.951 53.050 0.184 0.000 0.864 209 N CB 0.159 38.715 38.487 0.114 0.000 1.799 209 N HN 0.183 nan 8.380 nan 0.000 0.554 210 S N -2.131 113.633 115.700 0.106 0.000 2.402 210 S HA 0.050 4.520 4.470 -0.000 0.000 0.229 210 S C 1.720 176.378 174.600 0.096 0.000 1.021 210 S CA 1.120 59.376 58.200 0.093 0.000 0.974 210 S CB -1.225 62.011 63.200 0.061 0.000 0.800 210 S HN 0.803 nan 8.310 nan 0.000 0.484 211 G N 0.289 109.136 108.800 0.079 0.000 2.511 211 G HA2 0.194 4.154 3.960 -0.000 0.000 0.217 211 G HA3 0.194 4.154 3.960 -0.000 0.000 0.217 211 G C 0.510 175.466 174.900 0.093 0.000 1.133 211 G CA 0.381 45.515 45.100 0.057 0.000 0.792 211 G HN 0.554 nan 8.290 nan 0.000 0.539 212 S N 1.511 117.328 115.700 0.196 0.000 2.235 212 S HA 0.387 4.857 4.470 -0.000 0.000 0.152 212 S C -2.839 172.070 174.600 0.516 0.000 1.649 212 S CA -0.830 57.596 58.200 0.376 0.000 1.277 212 S CB 2.064 65.464 63.200 0.335 0.000 1.299 212 S HN 0.054 nan 8.310 nan 0.000 0.388 213 P HA 0.102 nan 4.420 nan 0.000 0.272 213 P C -0.390 177.026 177.300 0.194 0.000 1.223 213 P CA -0.409 62.861 63.100 0.282 0.000 0.784 213 P CB 0.309 32.117 31.700 0.180 0.000 0.923 214 Y N 2.467 122.613 120.300 -0.256 0.000 2.597 214 Y HA 0.123 4.673 4.550 -0.000 0.000 0.336 214 Y C 0.219 175.930 175.900 -0.316 0.000 1.216 214 Y CA 0.470 58.141 58.100 -0.716 0.000 1.463 214 Y CB 0.168 38.057 38.460 -0.951 0.000 1.303 214 Y HN 0.319 nan 8.280 nan 0.000 0.576 215 N N 2.587 120.673 118.700 -1.024 0.000 2.238 215 N HA 0.084 4.824 4.740 -0.000 0.000 0.302 215 N C 0.263 175.056 175.510 -1.195 0.000 1.072 215 N CA 0.231 52.781 53.050 -0.832 0.000 0.792 215 N CB 2.048 40.247 38.487 -0.480 0.000 1.425 215 N HN 0.796 nan 8.380 nan 0.000 0.478 216 S N 2.179 117.439 115.700 -0.733 0.000 2.469 216 S HA -0.188 4.282 4.470 -0.000 0.000 0.238 216 S C 1.194 175.647 174.600 -0.245 0.000 0.998 216 S CA 1.119 59.070 58.200 -0.416 0.000 0.957 216 S CB -0.494 62.639 63.200 -0.111 0.000 0.764 216 S HN 0.764 nan 8.310 nan 0.000 0.514 217 N N 1.041 119.595 118.700 -0.243 0.000 2.609 217 N HA -0.077 4.663 4.740 -0.000 0.000 0.190 217 N C 1.001 176.471 175.510 -0.067 0.000 1.157 217 N CA 0.337 53.304 53.050 -0.139 0.000 0.918 217 N CB -1.059 37.375 38.487 -0.088 0.000 0.978 217 N HN 0.405 nan 8.380 nan 0.000 0.448 218 F N 1.872 121.646 119.950 -0.293 0.000 2.161 218 F HA -0.024 4.503 4.527 0.000 0.000 0.300 218 F C 2.294 177.993 175.800 -0.168 0.000 1.089 218 F CA 1.020 58.905 58.000 -0.191 0.000 1.282 218 F CB -0.390 38.544 39.000 -0.110 0.000 1.010 218 F HN 0.130 nan 8.300 nan 0.000 0.485 219 R N -0.680 119.701 120.500 -0.198 0.000 2.152 219 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 219 R C 1.919 178.029 176.300 -0.317 0.000 1.117 219 R CA 1.755 57.670 56.100 -0.307 0.000 0.981 219 R CB -0.337 29.857 30.300 -0.176 0.000 0.870 219 R HN 0.259 nan 8.270 nan 0.000 0.451 220 T N -0.302 114.074 114.554 -0.298 0.000 2.812 220 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 220 T C 1.609 175.962 174.700 -0.579 0.000 1.042 220 T CA 1.626 63.459 62.100 -0.446 0.000 1.140 220 T CB -0.169 68.407 68.868 -0.487 0.000 0.870 220 T HN 0.329 nan 8.240 nan 0.000 0.445 221 T N 2.877 117.239 114.554 -0.318 0.000 2.635 221 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 221 T C 1.971 176.629 174.700 -0.070 0.000 1.040 221 T CA 1.156 63.246 62.100 -0.015 0.000 1.156 221 T CB -0.588 68.434 68.868 0.257 0.000 0.863 221 T HN 0.245 nan 8.240 nan 0.000 0.430 222 L N 0.530 121.528 121.223 -0.375 0.000 2.046 222 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 222 L C 2.929 179.700 176.870 -0.164 0.000 1.077 222 L CA 1.389 55.999 54.840 -0.382 0.000 0.747 222 L CB -0.596 41.094 42.059 -0.614 0.000 0.896 222 L HN 0.293 nan 8.230 nan 0.000 0.432 223 Q N 0.038 119.699 119.800 -0.232 0.000 2.084 223 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 223 Q C 1.943 177.852 176.000 -0.152 0.000 0.978 223 Q CA 1.937 57.627 55.803 -0.188 0.000 0.844 223 Q CB -0.169 28.424 28.738 -0.241 0.000 0.898 223 Q HN 0.609 nan 8.270 nan 0.000 0.426 224 N N -0.840 117.700 118.700 -0.267 0.000 2.270 224 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 224 N C 1.297 176.841 175.510 0.056 0.000 1.016 224 N CA 0.514 53.394 53.050 -0.283 0.000 0.870 224 N CB 0.011 37.944 38.487 -0.923 0.000 0.979 224 N HN 0.095 nan 8.380 nan 0.000 0.431 225 F N 1.478 121.515 119.950 0.145 0.000 2.187 225 F HA 0.054 4.581 4.527 -0.000 0.000 0.295 225 F C 2.515 178.409 175.800 0.157 0.000 1.091 225 F CA 0.663 58.838 58.000 0.291 0.000 1.308 225 F CB -0.370 38.864 39.000 0.390 0.000 1.030 225 F HN -0.017 nan 8.300 nan 0.000 0.487 226 A N 0.131 123.111 122.820 0.266 0.000 1.917 226 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 226 A C 2.285 179.925 177.584 0.094 0.000 1.182 226 A CA 1.898 54.019 52.037 0.140 0.000 0.633 226 A CB -1.337 17.697 19.000 0.057 0.000 0.819 226 A HN 0.314 nan 8.150 nan 0.000 0.448 227 A N -0.728 122.133 122.820 0.069 0.000 2.209 227 A HA 0.208 4.528 4.320 -0.000 0.000 0.212 227 A C 1.750 179.363 177.584 0.049 0.000 1.158 227 A CA 0.916 52.976 52.037 0.038 0.000 0.742 227 A CB -0.529 18.474 19.000 0.005 0.000 0.790 227 A HN 0.494 nan 8.150 nan 0.000 0.472 228 L N -1.092 120.173 121.223 0.070 0.000 2.599 228 L HA 0.205 4.545 4.340 -0.000 0.000 0.230 228 L C 1.402 178.296 176.870 0.039 0.000 1.141 228 L CA 0.468 55.326 54.840 0.030 0.000 0.877 228 L CB -0.388 41.664 42.059 -0.011 0.000 1.009 228 L HN 0.508 nan 8.230 nan 0.000 0.447 229 G N 1.235 110.070 108.800 0.057 0.000 2.248 229 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.252 229 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.252 229 G C -0.104 174.841 174.900 0.074 0.000 1.085 229 G CA 0.151 45.284 45.100 0.054 0.000 0.845 229 G HN 0.281 nan 8.290 nan 0.000 0.494 230 V N -3.704 116.274 119.914 0.108 0.000 3.040 230 V HA 0.891 5.011 4.120 -0.000 0.000 0.312 230 V C -0.096 176.077 176.094 0.132 0.000 1.115 230 V CA -1.464 60.911 62.300 0.126 0.000 0.998 230 V CB 2.178 34.101 31.823 0.167 0.000 1.042 230 V HN 0.061 nan 8.190 nan 0.000 0.433 231 D N 1.092 121.566 120.400 0.125 0.000 2.383 231 D HA 0.623 5.263 4.640 -0.000 0.000 0.248 231 D C -0.044 176.346 176.300 0.151 0.000 1.170 231 D CA 0.198 54.268 54.000 0.118 0.000 0.977 231 D CB 1.964 42.829 40.800 0.107 0.000 1.120 231 D HN 1.006 nan 8.370 nan 0.000 0.481 232 V N -3.180 116.815 119.914 0.135 0.000 3.040 232 V HA 0.940 5.060 4.120 -0.000 0.000 0.312 232 V C -1.030 175.151 176.094 0.145 0.000 1.115 232 V CA -1.014 61.403 62.300 0.194 0.000 0.998 232 V CB 1.596 33.548 31.823 0.216 0.000 1.042 232 V HN 0.669 nan 8.190 nan 0.000 0.433 233 A N 3.229 126.179 122.820 0.217 0.000 2.455 233 A HA 0.858 5.178 4.320 -0.000 0.000 0.300 233 A C -0.982 176.728 177.584 0.211 0.000 1.040 233 A CA -0.625 51.503 52.037 0.150 0.000 0.697 233 A CB 1.468 20.562 19.000 0.156 0.000 1.265 233 A HN 0.959 nan 8.150 nan 0.000 0.407 234 I N 2.841 123.485 120.570 0.123 0.000 2.301 234 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 234 I C 1.435 177.577 176.117 0.043 0.000 1.046 234 I CA 0.075 61.459 61.300 0.139 0.000 1.282 234 I CB 1.619 39.704 38.000 0.142 0.000 1.409 234 I HN 0.906 nan 8.210 nan 0.000 0.484 235 T N 0.797 115.337 114.554 -0.023 0.000 3.018 235 T HA 0.190 4.540 4.350 -0.000 0.000 0.246 235 T C 0.789 175.393 174.700 -0.160 0.000 1.026 235 T CA 0.124 62.173 62.100 -0.086 0.000 1.081 235 T CB 0.147 68.917 68.868 -0.164 0.000 0.970 235 T HN 0.553 nan 8.240 nan 0.000 0.475 236 E N 1.157 121.166 120.200 -0.320 0.000 3.729 236 E HA 0.334 4.684 4.350 -0.000 0.000 0.195 236 E C -1.047 175.329 176.600 -0.373 0.000 1.005 236 E CA -0.465 55.663 56.400 -0.454 0.000 1.356 236 E CB 0.779 29.753 29.700 -1.210 0.000 1.138 236 E HN 0.244 nan 8.360 nan 0.000 0.450 237 L N 2.832 123.991 121.223 -0.106 0.000 2.462 237 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 237 L C -0.687 176.287 176.870 0.172 0.000 1.166 237 L CA 0.572 55.396 54.840 -0.027 0.000 0.880 237 L CB 0.117 42.242 42.059 0.109 0.000 1.142 237 L HN 0.126 nan 8.230 nan 0.000 0.473 238 D N 4.060 124.558 120.400 0.164 0.000 2.655 238 D HA 0.490 5.130 4.640 -0.000 0.000 0.229 238 D C -0.992 175.429 176.300 0.202 0.000 1.229 238 D CA -0.342 53.842 54.000 0.306 0.000 0.807 238 D CB 0.773 41.851 40.800 0.463 0.000 1.514 238 D HN 0.409 nan 8.370 nan 0.000 0.444 239 I N 0.765 121.413 120.570 0.130 0.000 2.439 239 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 239 I C -0.144 176.058 176.117 0.142 0.000 1.021 239 I CA -0.916 60.426 61.300 0.071 0.000 1.091 239 I CB 1.992 39.832 38.000 -0.266 0.000 1.242 239 I HN 0.382 nan 8.210 nan 0.000 0.439 240 Q N 5.402 125.295 119.800 0.156 0.000 2.264 240 Q HA 0.110 4.450 4.340 -0.000 0.000 0.296 240 Q C 1.194 177.264 176.000 0.116 0.000 1.103 240 Q CA 1.502 57.385 55.803 0.133 0.000 0.967 240 Q CB 0.330 29.135 28.738 0.112 0.000 1.090 240 Q HN 1.010 nan 8.270 nan 0.000 0.379 241 G N 3.181 112.056 108.800 0.125 0.000 2.225 241 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.254 241 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.254 241 G C 0.544 175.529 174.900 0.142 0.000 0.988 241 G CA 0.245 45.413 45.100 0.113 0.000 0.625 241 G HN 1.951 nan 8.290 nan 0.000 0.527 242 A N -1.111 121.825 122.820 0.193 0.000 2.745 242 A HA 0.049 4.369 4.320 -0.000 0.000 0.296 242 A C 1.322 179.068 177.584 0.271 0.000 1.500 242 A CA 1.780 54.009 52.037 0.319 0.000 0.766 242 A CB -2.024 17.176 19.000 0.333 0.000 1.030 242 A HN 2.443 nan 8.150 nan 0.000 0.489 243 S N -0.244 115.551 115.700 0.158 0.000 2.702 243 S HA 0.194 4.664 4.470 -0.000 0.000 0.314 243 S C 1.578 176.278 174.600 0.166 0.000 1.244 243 S CA 0.600 58.866 58.200 0.111 0.000 1.058 243 S CB 0.390 63.613 63.200 0.038 0.000 0.783 243 S HN 1.032 nan 8.310 nan 0.000 0.503 244 S N 3.439 119.212 115.700 0.121 0.000 2.382 244 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 244 S C 2.210 176.854 174.600 0.074 0.000 1.027 244 S CA 1.493 59.757 58.200 0.106 0.000 0.991 244 S CB -0.358 62.871 63.200 0.049 0.000 0.823 244 S HN 0.974 nan 8.310 nan 0.000 0.469 245 S N 0.743 116.462 115.700 0.031 0.000 2.371 245 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 245 S C 1.890 176.449 174.600 -0.069 0.000 1.029 245 S CA 1.331 59.527 58.200 -0.007 0.000 0.978 245 S CB -1.001 62.196 63.200 -0.006 0.000 0.833 245 S HN 0.442 nan 8.310 nan 0.000 0.466 246 T N 0.987 115.475 114.554 -0.109 0.000 2.777 246 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 246 T C 1.459 175.967 174.700 -0.320 0.000 1.040 246 T CA 1.409 63.320 62.100 -0.316 0.000 1.141 246 T CB -0.571 68.114 68.868 -0.305 0.000 0.868 246 T HN 0.398 nan 8.240 nan 0.000 0.444 247 Y N 1.660 121.885 120.300 -0.126 0.000 2.128 247 Y HA -0.052 4.498 4.550 -0.000 0.000 0.284 247 Y C 2.722 178.582 175.900 -0.067 0.000 1.154 247 Y CA 0.743 58.811 58.100 -0.053 0.000 1.149 247 Y CB -0.824 37.643 38.460 0.011 0.000 0.976 247 Y HN 0.208 nan 8.280 nan 0.000 0.505 248 A N -0.471 122.395 122.820 0.078 0.000 1.969 248 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 248 A C 2.420 179.989 177.584 -0.026 0.000 1.169 248 A CA 1.632 53.684 52.037 0.023 0.000 0.635 248 A CB -1.175 17.827 19.000 0.003 0.000 0.810 248 A HN 0.415 nan 8.150 nan 0.000 0.445 249 A N -0.504 122.242 122.820 -0.123 0.000 1.873 249 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 249 A C 2.228 179.726 177.584 -0.143 0.000 1.186 249 A CA 1.724 53.660 52.037 -0.169 0.000 0.616 249 A CB -0.937 17.848 19.000 -0.358 0.000 0.823 249 A HN 0.356 nan 8.150 nan 0.000 0.442 250 V N -0.128 119.636 119.914 -0.249 0.000 2.295 250 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 250 V C 2.768 178.933 176.094 0.117 0.000 1.049 250 V CA 2.552 64.866 62.300 0.024 0.000 1.024 250 V CB -1.343 30.511 31.823 0.052 0.000 0.648 250 V HN 0.614 nan 8.190 nan 0.000 0.447 251 T N 0.375 114.994 114.554 0.109 0.000 2.720 251 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 251 T C 1.803 176.536 174.700 0.055 0.000 1.037 251 T CA 1.762 63.935 62.100 0.122 0.000 1.144 251 T CB -0.395 68.549 68.868 0.128 0.000 0.864 251 T HN 0.421 nan 8.240 nan 0.000 0.444 252 N N 1.123 119.841 118.700 0.030 0.000 2.270 252 N HA -0.069 4.671 4.740 -0.000 0.000 0.181 252 N C 1.511 177.015 175.510 -0.011 0.000 1.016 252 N CA 0.851 53.904 53.050 0.006 0.000 0.870 252 N CB -0.387 38.102 38.487 0.003 0.000 0.979 252 N HN 0.379 nan 8.380 nan 0.000 0.431 253 D N 0.305 120.707 120.400 0.003 0.000 2.123 253 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 253 D C 2.014 178.230 176.300 -0.141 0.000 0.992 253 D CA 0.578 54.534 54.000 -0.073 0.000 0.833 253 D CB -0.567 40.190 40.800 -0.072 0.000 0.954 253 D HN 0.219 nan 8.370 nan 0.000 0.455 254 c N 0.384 118.931 118.600 -0.090 0.000 2.446 254 c HA -0.033 4.537 4.570 -0.000 0.000 0.277 254 c C 2.740 176.781 174.090 -0.082 0.000 1.275 254 c CA 0.277 56.543 56.329 -0.104 0.000 1.727 254 c CB -1.207 41.267 42.510 -0.060 0.000 2.010 254 c HN 0.276 nan 8.230 nan 0.000 0.486 255 L N 1.207 122.401 121.223 -0.048 0.000 2.275 255 L HA -0.016 4.324 4.340 -0.000 0.000 0.215 255 L C 2.696 179.536 176.870 -0.050 0.000 1.119 255 L CA 1.292 56.109 54.840 -0.039 0.000 0.790 255 L CB -0.532 41.515 42.059 -0.020 0.000 0.919 255 L HN 0.431 nan 8.230 nan 0.000 0.443 256 A N -0.808 121.973 122.820 -0.065 0.000 2.208 256 A HA 0.214 4.534 4.320 -0.000 0.000 0.209 256 A C 0.750 178.282 177.584 -0.086 0.000 1.161 256 A CA 0.238 52.233 52.037 -0.071 0.000 0.782 256 A CB 0.037 18.992 19.000 -0.076 0.000 0.816 256 A HN 0.123 nan 8.150 nan 0.000 0.477 257 V N 1.205 121.061 119.914 -0.097 0.000 2.376 257 V HA 0.165 4.285 4.120 -0.000 0.000 0.287 257 V C 1.270 177.322 176.094 -0.070 0.000 1.015 257 V CA 0.197 62.438 62.300 -0.099 0.000 0.834 257 V CB 1.200 32.937 31.823 -0.143 0.000 1.001 257 V HN 0.529 nan 8.190 nan 0.000 0.428 258 S N 4.154 119.824 115.700 -0.049 0.000 2.507 258 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 258 S C 1.472 176.059 174.600 -0.022 0.000 0.988 258 S CA 0.699 58.880 58.200 -0.033 0.000 0.944 258 S CB -0.206 62.980 63.200 -0.023 0.000 0.762 258 S HN 0.710 nan 8.310 nan 0.000 0.526 259 R N -0.247 120.242 120.500 -0.019 0.000 2.317 259 R HA 0.251 4.591 4.340 -0.000 0.000 0.208 259 R C 0.218 176.517 176.300 -0.002 0.000 0.914 259 R CA -0.068 56.035 56.100 0.005 0.000 1.060 259 R CB -0.143 30.174 30.300 0.028 0.000 1.015 259 R HN 0.446 nan 8.270 nan 0.000 0.498 260 c N 1.787 120.363 118.600 -0.041 0.000 2.520 260 c HA 0.165 4.735 4.570 -0.000 0.000 0.369 260 c C 1.847 175.879 174.090 -0.097 0.000 1.244 260 c CA -0.572 55.715 56.329 -0.069 0.000 1.677 260 c CB -1.139 41.304 42.510 -0.112 0.000 2.324 260 c HN 0.511 nan 8.230 nan 0.000 0.557 261 L N 5.454 126.620 121.223 -0.094 0.000 2.141 261 L HA 0.241 4.581 4.340 -0.000 0.000 0.209 261 L C 1.575 178.145 176.870 -0.499 0.000 1.094 261 L CA 1.171 55.932 54.840 -0.131 0.000 0.763 261 L CB -0.715 41.380 42.059 0.061 0.000 0.908 261 L HN 0.940 nan 8.230 nan 0.000 0.437 262 G N -0.759 107.624 108.800 -0.695 0.000 2.324 262 G HA2 0.325 4.285 3.960 -0.000 0.000 0.293 262 G HA3 0.325 4.285 3.960 -0.000 0.000 0.293 262 G C -1.810 172.679 174.900 -0.685 0.000 1.297 262 G CA -0.830 43.667 45.100 -1.005 0.000 0.853 262 G HN -0.109 nan 8.290 nan 0.000 0.535 263 I N 0.494 120.727 120.570 -0.562 0.000 2.509 263 I HA 0.535 4.705 4.170 -0.000 0.000 0.293 263 I C -0.188 175.681 176.117 -0.414 0.000 1.020 263 I CA -0.620 60.430 61.300 -0.417 0.000 1.088 263 I CB 2.573 40.261 38.000 -0.520 0.000 1.267 263 I HN 0.379 nan 8.210 nan 0.000 0.430 264 T N 5.546 120.004 114.554 -0.160 0.000 2.792 264 T HA 0.448 4.798 4.350 -0.000 0.000 0.280 264 T C -0.283 174.378 174.700 -0.064 0.000 0.990 264 T CA -0.526 61.507 62.100 -0.112 0.000 0.960 264 T CB 1.465 70.358 68.868 0.041 0.000 0.939 264 T HN 0.373 nan 8.240 nan 0.000 0.439 265 V N 1.198 121.096 119.914 -0.025 0.000 2.644 265 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 265 V C 0.060 176.256 176.094 0.169 0.000 1.053 265 V CA -1.133 61.275 62.300 0.179 0.000 0.987 265 V CB 1.291 33.335 31.823 0.368 0.000 1.006 265 V HN 0.984 nan 8.190 nan 0.000 0.472 266 W N 5.155 126.456 121.300 0.002 0.000 1.664 266 W HA 0.555 5.215 4.660 -0.000 0.000 0.428 266 W C 0.551 177.071 176.519 0.001 0.000 0.726 266 W CA 0.659 57.970 57.345 -0.057 0.000 1.774 266 W CB 0.108 29.538 29.460 -0.050 0.000 1.801 266 W HN 1.321 nan 8.180 nan 0.000 0.243 267 G N 0.551 109.200 108.800 -0.252 0.000 2.440 267 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.684 267 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.684 267 G C -0.544 174.338 174.900 -0.031 0.000 1.309 267 G CA -0.604 44.396 45.100 -0.166 0.000 0.931 267 G HN 0.136 nan 8.290 nan 0.000 0.612 268 V N 0.417 120.346 119.914 0.025 0.000 2.484 268 V HA 0.315 4.434 4.120 -0.000 0.000 0.236 268 V C 1.509 177.721 176.094 0.198 0.000 1.062 268 V CA 1.809 64.145 62.300 0.060 0.000 1.081 268 V CB -0.301 31.412 31.823 -0.182 0.000 0.751 268 V HN 0.716 nan 8.190 nan 0.000 0.484 269 R N 0.364 120.977 120.500 0.188 0.000 2.787 269 R HA 0.334 4.674 4.340 -0.000 0.000 0.271 269 R C 0.518 176.945 176.300 0.212 0.000 0.993 269 R CA -0.694 55.545 56.100 0.233 0.000 0.993 269 R CB 0.926 31.339 30.300 0.188 0.000 1.155 269 R HN 0.098 nan 8.270 nan 0.000 0.486 270 D N 0.667 121.195 120.400 0.212 0.000 2.158 270 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 270 D C 1.565 177.957 176.300 0.154 0.000 0.995 270 D CA 2.117 56.229 54.000 0.188 0.000 0.846 270 D CB -0.131 40.768 40.800 0.166 0.000 0.941 270 D HN 0.684 nan 8.370 nan 0.000 0.456 271 T N -1.522 113.110 114.554 0.130 0.000 3.051 271 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 271 T C 1.044 175.795 174.700 0.085 0.000 1.127 271 T CA 0.656 62.814 62.100 0.097 0.000 1.107 271 T CB 0.060 68.974 68.868 0.076 0.000 0.898 271 T HN 0.011 nan 8.240 nan 0.000 0.517 272 D N 1.311 121.775 120.400 0.106 0.000 2.350 272 D HA 0.122 4.762 4.640 -0.000 0.000 0.213 272 D C 0.937 177.295 176.300 0.098 0.000 1.031 272 D CA 0.135 54.181 54.000 0.076 0.000 0.861 272 D CB 0.193 41.060 40.800 0.112 0.000 0.926 272 D HN 0.460 nan 8.370 nan 0.000 0.520 273 S N 1.115 116.914 115.700 0.165 0.000 2.580 273 S HA 0.054 4.524 4.470 -0.000 0.000 0.274 273 S C 1.214 176.020 174.600 0.344 0.000 1.329 273 S CA -0.822 57.536 58.200 0.264 0.000 1.036 273 S CB 0.706 64.093 63.200 0.312 0.000 0.919 273 S HN 0.321 nan 8.310 nan 0.000 0.515 274 W N 3.353 124.739 121.300 0.144 0.000 2.632 274 W HA 0.258 4.918 4.660 0.000 0.000 0.248 274 W C 0.272 176.839 176.519 0.080 0.000 1.259 274 W CA 0.164 57.579 57.345 0.117 0.000 1.288 274 W CB -1.684 27.875 29.460 0.164 0.000 1.136 274 W HN 0.692 nan 8.180 nan 0.000 0.640 275 A N 0.985 123.948 122.820 0.238 0.000 3.176 275 A HA 0.424 4.744 4.320 -0.000 0.000 0.265 275 A C 1.525 179.179 177.584 0.117 0.000 0.936 275 A CA 0.254 52.320 52.037 0.048 0.000 1.033 275 A CB -0.558 18.414 19.000 -0.046 0.000 1.158 275 A HN 0.174 nan 8.150 nan 0.000 0.485 276 S N -0.913 114.862 115.700 0.125 0.000 2.442 276 S HA -0.082 4.388 4.470 -0.000 0.000 0.236 276 S C 1.830 176.485 174.600 0.092 0.000 1.007 276 S CA 1.554 59.827 58.200 0.122 0.000 0.965 276 S CB -0.426 62.837 63.200 0.105 0.000 0.773 276 S HN 0.890 nan 8.310 nan 0.000 0.504 277 G N 1.722 110.560 108.800 0.063 0.000 2.408 277 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 277 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 277 G C 0.968 175.902 174.900 0.056 0.000 1.150 277 G CA 0.846 45.975 45.100 0.047 0.000 0.776 277 G HN 0.519 nan 8.290 nan 0.000 0.542 278 D N 0.943 121.382 120.400 0.065 0.000 2.363 278 D HA 0.033 4.673 4.640 -0.000 0.000 0.226 278 D C 1.402 177.771 176.300 0.116 0.000 1.020 278 D CA 1.004 55.052 54.000 0.081 0.000 0.892 278 D CB -0.639 40.208 40.800 0.078 0.000 0.900 278 D HN 0.379 nan 8.370 nan 0.000 0.531 279 T N -0.468 114.161 114.554 0.125 0.000 2.975 279 T HA -0.156 4.194 4.350 -0.000 0.000 0.447 279 T C -2.082 172.735 174.700 0.196 0.000 0.775 279 T CA -0.014 62.176 62.100 0.151 0.000 2.468 279 T CB -0.824 68.119 68.868 0.124 0.000 1.556 279 T HN 0.159 nan 8.240 nan 0.000 0.508 280 P HA 0.444 nan 4.420 nan 0.000 0.269 280 P C 0.343 177.899 177.300 0.428 0.000 1.478 280 P CA -0.350 62.933 63.100 0.304 0.000 1.045 280 P CB 0.505 32.376 31.700 0.286 0.000 1.512 281 L N -0.975 120.469 121.223 0.368 0.000 2.293 281 L HA 0.443 4.783 4.340 -0.000 0.000 0.264 281 L C 1.658 178.661 176.870 0.223 0.000 1.029 281 L CA -1.110 53.954 54.840 0.373 0.000 0.897 281 L CB 0.968 43.232 42.059 0.341 0.000 1.497 281 L HN -0.295 nan 8.230 nan 0.000 0.495 282 L N -0.445 120.889 121.223 0.185 0.000 2.529 282 L HA 0.209 4.549 4.340 -0.000 0.000 0.223 282 L C -0.571 176.209 176.870 -0.150 0.000 1.113 282 L CA 0.413 55.237 54.840 -0.026 0.000 0.861 282 L CB 0.130 42.191 42.059 0.003 0.000 1.012 282 L HN 0.217 nan 8.230 nan 0.000 0.461 283 F N -0.408 119.611 119.950 0.115 0.000 2.540 283 F HA 0.359 4.886 4.527 -0.000 0.000 0.317 283 F C 0.475 176.318 175.800 0.071 0.000 1.104 283 F CA -1.093 56.948 58.000 0.069 0.000 0.913 283 F CB 1.078 40.120 39.000 0.070 0.000 1.170 283 F HN -0.140 nan 8.300 nan 0.000 0.450 284 N N 0.904 119.724 118.700 0.201 0.000 2.399 284 N HA 0.080 4.820 4.740 -0.000 0.000 0.250 284 N C 1.255 176.860 175.510 0.160 0.000 1.272 284 N CA 0.584 53.723 53.050 0.148 0.000 0.928 284 N CB 0.842 39.382 38.487 0.088 0.000 1.158 284 N HN 0.894 nan 8.380 nan 0.000 0.463 285 G N 0.655 109.526 108.800 0.119 0.000 2.547 285 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.221 285 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.221 285 G C 0.766 175.720 174.900 0.090 0.000 1.140 285 G CA 1.449 46.608 45.100 0.100 0.000 0.760 285 G HN 0.758 nan 8.290 nan 0.000 0.583 286 D N -0.795 119.654 120.400 0.082 0.000 2.328 286 D HA 0.268 4.908 4.640 -0.000 0.000 0.226 286 D C 1.647 177.994 176.300 0.078 0.000 1.066 286 D CA 0.707 54.746 54.000 0.066 0.000 0.861 286 D CB -0.434 40.396 40.800 0.050 0.000 0.912 286 D HN 0.622 nan 8.370 nan 0.000 0.521 287 G N 0.126 109.000 108.800 0.122 0.000 2.175 287 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 287 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 287 G C 0.348 175.390 174.900 0.237 0.000 0.982 287 G CA 0.290 45.482 45.100 0.154 0.000 0.641 287 G HN 0.801 nan 8.290 nan 0.000 0.527 288 S N 0.169 115.955 115.700 0.143 0.000 2.565 288 S HA 0.607 5.077 4.470 -0.000 0.000 0.276 288 S C 0.272 174.844 174.600 -0.046 0.000 1.326 288 S CA -0.320 57.910 58.200 0.051 0.000 1.045 288 S CB 1.647 64.850 63.200 0.006 0.000 0.918 288 S HN 0.461 nan 8.310 nan 0.000 0.505 289 K N 2.023 122.262 120.400 -0.268 0.000 2.448 289 K HA 0.136 4.456 4.320 -0.000 0.000 0.278 289 K C 0.265 176.670 176.600 -0.326 0.000 1.009 289 K CA 0.121 56.034 56.287 -0.624 0.000 0.995 289 K CB 0.426 32.469 32.500 -0.761 0.000 0.917 289 K HN 0.550 nan 8.250 nan 0.000 0.481 290 K N 0.852 121.075 120.400 -0.295 0.000 2.098 290 K HA 0.182 4.502 4.320 -0.000 0.000 0.244 290 K C 1.173 177.720 176.600 -0.088 0.000 1.014 290 K CA -0.243 55.968 56.287 -0.127 0.000 0.917 290 K CB 0.870 33.325 32.500 -0.075 0.000 1.072 290 K HN 0.646 nan 8.250 nan 0.000 0.477 291 A N 1.055 123.850 122.820 -0.041 0.000 1.933 291 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 291 A C 2.144 179.710 177.584 -0.030 0.000 1.175 291 A CA 2.176 54.199 52.037 -0.023 0.000 0.628 291 A CB -0.917 18.082 19.000 -0.001 0.000 0.814 291 A HN 0.787 nan 8.150 nan 0.000 0.444 292 A N -1.393 121.401 122.820 -0.044 0.000 1.940 292 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 292 A C 2.086 179.532 177.584 -0.230 0.000 1.176 292 A CA 1.713 53.685 52.037 -0.108 0.000 0.631 292 A CB -0.819 18.079 19.000 -0.170 0.000 0.814 292 A HN 0.749 nan 8.150 nan 0.000 0.446 293 Y N 1.217 121.311 120.300 -0.343 0.000 2.097 293 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 293 Y C 2.678 178.414 175.900 -0.272 0.000 1.152 293 Y CA 2.515 60.383 58.100 -0.385 0.000 1.136 293 Y CB -0.817 37.323 38.460 -0.533 0.000 0.975 293 Y HN 0.305 nan 8.280 nan 0.000 0.498 294 T N 0.650 115.231 114.554 0.046 0.000 2.759 294 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 294 T C 2.053 176.699 174.700 -0.090 0.000 1.042 294 T CA 1.414 63.519 62.100 0.009 0.000 1.140 294 T CB -0.741 68.138 68.868 0.018 0.000 0.864 294 T HN 0.518 nan 8.240 nan 0.000 0.455 295 A N 0.744 123.510 122.820 -0.091 0.000 1.898 295 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 295 A C 2.568 180.092 177.584 -0.101 0.000 1.181 295 A CA 1.131 53.128 52.037 -0.067 0.000 0.620 295 A CB -0.845 18.144 19.000 -0.018 0.000 0.819 295 A HN 0.358 nan 8.150 nan 0.000 0.442 296 V N -0.319 119.486 119.914 -0.182 0.000 2.307 296 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 296 V C 2.471 178.402 176.094 -0.273 0.000 1.045 296 V CA 1.841 64.019 62.300 -0.202 0.000 1.024 296 V CB -0.749 30.892 31.823 -0.303 0.000 0.651 296 V HN 0.557 nan 8.190 nan 0.000 0.449 297 L N 0.982 121.963 121.223 -0.403 0.000 2.042 297 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 297 L C 2.181 178.951 176.870 -0.168 0.000 1.076 297 L CA 2.044 56.681 54.840 -0.339 0.000 0.749 297 L CB -0.978 40.887 42.059 -0.322 0.000 0.893 297 L HN 0.342 nan 8.230 nan 0.000 0.432 298 N N -0.033 118.594 118.700 -0.121 0.000 2.142 298 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 298 N C 1.849 177.324 175.510 -0.059 0.000 1.023 298 N CA 1.535 54.543 53.050 -0.071 0.000 0.852 298 N CB -0.629 37.828 38.487 -0.050 0.000 0.998 298 N HN 0.495 nan 8.380 nan 0.000 0.424 299 A N 1.092 123.877 122.820 -0.059 0.000 1.883 299 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 299 A C 2.316 179.881 177.584 -0.031 0.000 1.186 299 A CA 1.077 53.093 52.037 -0.034 0.000 0.624 299 A CB -0.806 18.183 19.000 -0.017 0.000 0.822 299 A HN 0.228 nan 8.150 nan 0.000 0.444 300 L N -0.353 120.841 121.223 -0.048 0.000 2.093 300 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 300 L C 1.799 178.648 176.870 -0.035 0.000 1.085 300 L CA 0.926 55.746 54.840 -0.033 0.000 0.755 300 L CB -0.538 41.488 42.059 -0.056 0.000 0.904 300 L HN 0.339 nan 8.230 nan 0.000 0.435 301 N N 0.565 119.235 118.700 -0.050 0.000 2.571 301 N HA -0.028 4.712 4.740 -0.000 0.000 0.189 301 N C 0.968 176.462 175.510 -0.027 0.000 1.154 301 N CA 0.572 53.600 53.050 -0.037 0.000 0.907 301 N CB -0.163 38.299 38.487 -0.042 0.000 0.977 301 N HN 0.294 nan 8.380 nan 0.000 0.449 302 G N 0.000 108.784 108.800 -0.026 0.000 5.446 302 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 302 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925