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 1urz_1_A DATA FIRST_RESID 2 DATA SEQUENCE RcTHLENRDF VTGTQGTTRV TLVLELGGcV TITAEGKPSM DVWLDAIYQE DATA SEQUENCE NPAKTREYcL HAKLSDTKVA ARcPTMGPAT LAEEHQGGTV cKRDQSDRGW DATA SEQUENCE GNHcGLFGKG SIVAcVKAAc EAKKKATGHV YDANKIVYTV KVEPHTXXXX DATA SEQUENCE XXXXXXXXRK TASFTISSEK TILTMGEYGD VSLLcRVASG VDLAQTVILE DATA SEQUENCE LDXXXXXXPT AWQVHRDWFN DLALPWKHEG AQNWNNAERL VEFGAPHAVK DATA SEQUENCE MDVYNLGDQT GVLLKALAGV PVAHIEGTKY HLKSGHVTcE VGLEKLKMKG DATA SEQUENCE LTYTMcDKTK FTWKRAPTDS GHDTVVMEVT FSGTKPcRIP VRAVAHGSPD DATA SEQUENCE VNVAMLITPN PTIENNGGGF IEMQLPPGDN IIYVGELSHQ WFQKGSSIGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 3 c N 1.723 120.317 118.600 -0.010 0.000 2.604 3 c HA 0.748 5.318 4.570 0.000 0.000 0.396 3 c C 0.845 174.955 174.090 0.032 0.000 1.282 3 c CA 0.150 56.468 56.329 -0.017 0.000 2.292 3 c CB 1.407 43.877 42.510 -0.067 0.000 2.633 3 c HN 0.614 nan 8.230 nan 0.000 0.620 4 T N 0.534 115.111 114.554 0.037 0.000 2.940 4 T HA 0.379 4.729 4.350 0.000 0.000 0.288 4 T C -0.696 174.066 174.700 0.102 0.000 1.033 4 T CA -0.209 61.980 62.100 0.148 0.000 1.033 4 T CB 0.711 69.636 68.868 0.095 0.000 1.079 4 T HN 0.653 nan 8.240 nan 0.000 0.496 5 H N 0.640 119.884 119.070 0.290 0.000 2.472 5 H HA 0.509 5.066 4.556 0.000 0.000 0.335 5 H C -0.174 175.293 175.328 0.232 0.000 1.136 5 H CA -0.817 55.351 56.048 0.200 0.000 1.264 5 H CB 0.644 30.465 29.762 0.099 0.000 1.486 5 H HN 0.269 nan 8.280 nan 0.000 0.517 6 L N 1.959 123.329 121.223 0.246 0.000 2.490 6 L HA 0.094 4.434 4.340 0.000 0.000 0.274 6 L C 0.065 177.121 176.870 0.309 0.000 1.201 6 L CA 0.422 55.408 54.840 0.244 0.000 0.869 6 L CB 0.106 42.269 42.059 0.174 0.000 1.123 6 L HN 0.641 nan 8.230 nan 0.000 0.484 7 E N 3.404 123.782 120.200 0.297 0.000 2.222 7 E HA 0.196 4.547 4.350 0.000 0.000 0.272 7 E C 0.423 177.116 176.600 0.155 0.000 0.982 7 E CA -0.666 55.873 56.400 0.231 0.000 0.842 7 E CB 0.949 30.769 29.700 0.199 0.000 1.144 7 E HN 0.644 nan 8.360 nan 0.000 0.397 8 N N 1.649 120.343 118.700 -0.009 0.000 2.104 8 N HA -0.171 4.569 4.740 0.000 0.000 0.190 8 N C 1.300 176.544 175.510 -0.444 0.000 1.024 8 N CA 1.199 54.034 53.050 -0.358 0.000 0.853 8 N CB -0.054 38.299 38.487 -0.223 0.000 1.008 8 N HN 0.346 nan 8.380 nan 0.000 0.424 9 R N 0.692 121.086 120.500 -0.177 0.000 2.285 9 R HA -0.023 4.317 4.340 0.000 0.000 0.213 9 R C 0.406 176.657 176.300 -0.081 0.000 1.068 9 R CA 0.653 56.678 56.100 -0.125 0.000 1.004 9 R CB 0.017 30.288 30.300 -0.049 0.000 0.873 9 R HN 0.225 nan 8.270 nan 0.000 0.467 10 D N 0.029 120.413 120.400 -0.026 0.000 2.340 10 D HA 0.023 4.664 4.640 0.000 0.000 0.220 10 D C 0.040 176.459 176.300 0.199 0.000 1.039 10 D CA 0.551 54.610 54.000 0.098 0.000 0.866 10 D CB 0.260 41.165 40.800 0.176 0.000 0.913 10 D HN 0.148 nan 8.370 nan 0.000 0.523 11 F N -1.515 118.451 119.950 0.027 0.000 2.631 11 F HA 0.616 5.143 4.527 0.000 0.000 0.308 11 F C -1.256 174.556 175.800 0.021 0.000 1.097 11 F CA -1.404 56.610 58.000 0.024 0.000 0.952 11 F CB 1.071 40.089 39.000 0.030 0.000 1.307 11 F HN -0.397 nan 8.300 nan 0.000 0.450 12 V N 1.311 121.351 119.914 0.210 0.000 2.555 12 V HA 0.583 4.703 4.120 0.000 0.000 0.302 12 V C -0.555 175.650 176.094 0.185 0.000 1.038 12 V CA -0.603 61.761 62.300 0.107 0.000 0.887 12 V CB 2.021 33.878 31.823 0.056 0.000 0.991 12 V HN 0.936 nan 8.190 nan 0.000 0.434 13 T N 3.659 118.299 114.554 0.143 0.000 2.770 13 T HA 0.520 4.870 4.350 0.000 0.000 0.297 13 T C 0.574 175.319 174.700 0.075 0.000 0.997 13 T CA -0.216 61.966 62.100 0.137 0.000 0.949 13 T CB 1.236 70.197 68.868 0.154 0.000 0.941 13 T HN 0.947 nan 8.240 nan 0.000 0.457 14 G N 1.749 110.587 108.800 0.063 0.000 2.651 14 G HA2 0.241 4.201 3.960 0.000 0.000 0.260 14 G HA3 0.241 4.201 3.960 0.000 0.000 0.260 14 G C 1.069 175.990 174.900 0.034 0.000 1.216 14 G CA -0.383 44.742 45.100 0.042 0.000 0.913 14 G HN 0.609 nan 8.290 nan 0.000 0.535 15 T N -0.358 114.211 114.554 0.025 0.000 2.942 15 T HA -0.039 4.311 4.350 0.000 0.000 0.265 15 T C 1.938 176.649 174.700 0.018 0.000 1.062 15 T CA 1.197 63.309 62.100 0.020 0.000 1.139 15 T CB -0.066 68.811 68.868 0.015 0.000 0.883 15 T HN 0.507 nan 8.240 nan 0.000 0.468 16 Q N 0.097 119.909 119.800 0.019 0.000 2.217 16 Q HA 0.368 4.708 4.340 0.000 0.000 0.226 16 Q C 1.214 177.226 176.000 0.019 0.000 0.875 16 Q CA 0.014 55.827 55.803 0.016 0.000 0.974 16 Q CB 0.576 29.323 28.738 0.014 0.000 1.079 16 Q HN 0.509 nan 8.270 nan 0.000 0.463 17 G N 0.658 109.472 108.800 0.023 0.000 2.159 17 G HA2 -0.250 3.710 3.960 0.000 0.000 0.256 17 G HA3 -0.250 3.710 3.960 0.000 0.000 0.256 17 G C 0.269 175.186 174.900 0.029 0.000 0.977 17 G CA 0.317 45.431 45.100 0.024 0.000 0.652 17 G HN 0.341 nan 8.290 nan 0.000 0.531 18 T N 1.234 115.807 114.554 0.033 0.000 2.882 18 T HA 0.598 4.948 4.350 0.000 0.000 0.287 18 T C 0.101 174.832 174.700 0.052 0.000 0.992 18 T CA 0.435 62.556 62.100 0.036 0.000 1.076 18 T CB 1.699 70.586 68.868 0.031 0.000 0.961 18 T HN 0.171 nan 8.240 nan 0.000 0.490 19 T N 3.267 117.853 114.554 0.053 0.000 2.809 19 T HA 0.443 4.793 4.350 0.000 0.000 0.284 19 T C -0.276 174.467 174.700 0.072 0.000 0.992 19 T CA -0.668 61.480 62.100 0.079 0.000 0.957 19 T CB 1.050 69.948 68.868 0.050 0.000 0.942 19 T HN 0.409 nan 8.240 nan 0.000 0.439 20 R N 3.385 123.950 120.500 0.107 0.000 2.288 20 R HA 0.611 4.951 4.340 0.000 0.000 0.326 20 R C -1.265 175.113 176.300 0.130 0.000 0.959 20 R CA -0.422 55.731 56.100 0.087 0.000 0.834 20 R CB 0.574 30.914 30.300 0.067 0.000 1.157 20 R HN 0.409 nan 8.270 nan 0.000 0.470 21 V N 3.825 123.791 119.914 0.086 0.000 2.427 21 V HA 0.343 4.463 4.120 0.000 0.000 0.286 21 V C -0.033 176.104 176.094 0.072 0.000 1.034 21 V CA -0.495 61.869 62.300 0.107 0.000 0.893 21 V CB 1.914 33.747 31.823 0.016 0.000 0.982 21 V HN 0.766 nan 8.190 nan 0.000 0.452 22 T N 6.866 121.477 114.554 0.094 0.000 2.770 22 T HA 0.683 5.033 4.350 0.000 0.000 0.283 22 T C -0.443 174.288 174.700 0.052 0.000 0.988 22 T CA -0.253 61.878 62.100 0.052 0.000 0.957 22 T CB 0.605 69.501 68.868 0.047 0.000 0.930 22 T HN 0.355 nan 8.240 nan 0.000 0.443 23 L N 2.849 124.087 121.223 0.025 0.000 2.362 23 L HA 0.749 5.089 4.340 0.000 0.000 0.271 23 L C -0.722 176.163 176.870 0.026 0.000 1.002 23 L CA -1.320 53.538 54.840 0.030 0.000 0.818 23 L CB 2.181 44.252 42.059 0.019 0.000 1.298 23 L HN 0.307 nan 8.230 nan 0.000 0.420 24 V N 4.213 124.150 119.914 0.038 0.000 2.350 24 V HA 0.398 4.519 4.120 0.000 0.000 0.285 24 V C -0.223 175.909 176.094 0.064 0.000 1.014 24 V CA -0.308 62.022 62.300 0.050 0.000 0.831 24 V CB 1.643 33.471 31.823 0.009 0.000 1.000 24 V HN 0.489 nan 8.190 nan 0.000 0.433 25 L N 5.936 127.220 121.223 0.102 0.000 2.301 25 L HA 0.531 4.871 4.340 0.000 0.000 0.278 25 L C 0.502 177.475 176.870 0.173 0.000 1.022 25 L CA -0.446 54.467 54.840 0.122 0.000 0.854 25 L CB 1.211 43.337 42.059 0.112 0.000 1.226 25 L HN 0.684 nan 8.230 nan 0.000 0.429 26 E N 3.789 124.075 120.200 0.143 0.000 2.349 26 E HA 0.157 4.508 4.350 0.000 0.000 0.262 26 E C -0.397 176.296 176.600 0.155 0.000 1.088 26 E CA -0.959 55.539 56.400 0.164 0.000 0.899 26 E CB 2.185 31.940 29.700 0.091 0.000 1.044 26 E HN 0.314 nan 8.360 nan 0.000 0.420 27 L N 2.248 123.558 121.223 0.144 0.000 2.601 27 L HA 0.150 4.491 4.340 0.000 0.000 0.277 27 L C 1.238 178.159 176.870 0.086 0.000 1.219 27 L CA 2.170 57.074 54.840 0.106 0.000 0.915 27 L CB -0.422 41.664 42.059 0.045 0.000 1.160 27 L HN 0.915 nan 8.230 nan 0.000 0.494 28 G N 2.589 111.450 108.800 0.101 0.000 2.143 28 G HA2 -0.187 3.773 3.960 0.000 0.000 0.249 28 G HA3 -0.187 3.773 3.960 0.000 0.000 0.249 28 G C 0.420 175.335 174.900 0.025 0.000 0.981 28 G CA 0.027 45.145 45.100 0.029 0.000 0.665 28 G HN 1.239 nan 8.290 nan 0.000 0.528 29 G N -1.285 107.576 108.800 0.102 0.000 2.371 29 G HA2 0.604 4.565 3.960 0.000 0.000 0.326 29 G HA3 0.604 4.565 3.960 0.000 0.000 0.326 29 G C -0.180 174.802 174.900 0.136 0.000 1.127 29 G CA 0.172 45.327 45.100 0.093 0.000 0.885 29 G HN 1.294 nan 8.290 nan 0.000 0.477 30 c N 1.876 120.525 118.600 0.082 0.000 2.626 30 c HA 0.819 5.389 4.570 0.000 0.000 0.310 30 c C -0.661 173.474 174.090 0.075 0.000 1.191 30 c CA -0.324 56.071 56.329 0.111 0.000 1.517 30 c CB 0.783 43.284 42.510 -0.016 0.000 2.102 30 c HN 0.614 nan 8.230 nan 0.000 0.479 31 V N 4.776 124.745 119.914 0.092 0.000 2.638 31 V HA 0.525 4.645 4.120 0.000 0.000 0.306 31 V C 0.065 176.162 176.094 0.005 0.000 1.052 31 V CA -0.228 62.098 62.300 0.043 0.000 0.885 31 V CB 2.164 34.022 31.823 0.058 0.000 0.999 31 V HN 0.937 nan 8.190 nan 0.000 0.424 32 T N 6.261 120.761 114.554 -0.090 0.000 2.749 32 T HA 0.650 5.001 4.350 0.000 0.000 0.287 32 T C -0.155 174.492 174.700 -0.089 0.000 0.970 32 T CA -0.089 61.930 62.100 -0.135 0.000 0.980 32 T CB 0.591 69.261 68.868 -0.329 0.000 0.924 32 T HN 0.661 nan 8.240 nan 0.000 0.456 33 I N 0.596 121.133 120.570 -0.055 0.000 2.562 33 I HA 0.894 5.064 4.170 0.000 0.000 0.301 33 I C -0.312 175.808 176.117 0.005 0.000 1.003 33 I CA -0.627 60.649 61.300 -0.040 0.000 1.127 33 I CB 2.388 40.335 38.000 -0.088 0.000 1.304 33 I HN 0.521 nan 8.210 nan 0.000 0.446 34 T N 3.692 118.279 114.554 0.055 0.000 3.041 34 T HA 0.744 5.094 4.350 0.000 0.000 0.321 34 T C -1.060 173.708 174.700 0.114 0.000 1.184 34 T CA -0.299 61.885 62.100 0.140 0.000 1.050 34 T CB 1.378 70.308 68.868 0.103 0.000 1.159 34 T HN 1.074 nan 8.240 nan 0.000 0.469 35 A N 3.462 126.369 122.820 0.146 0.000 2.320 35 A HA 0.797 5.117 4.320 0.000 0.000 0.334 35 A C 0.050 177.609 177.584 -0.042 0.000 1.147 35 A CA -0.698 51.343 52.037 0.006 0.000 0.820 35 A CB 0.709 19.658 19.000 -0.084 0.000 1.218 35 A HN 0.809 nan 8.150 nan 0.000 0.482 36 E N 0.426 120.602 120.200 -0.039 0.000 2.452 36 E HA 0.250 4.600 4.350 0.000 0.000 0.261 36 E C 1.216 177.777 176.600 -0.065 0.000 0.987 36 E CA 1.548 57.928 56.400 -0.034 0.000 0.926 36 E CB 0.347 30.035 29.700 -0.019 0.000 0.934 36 E HN 1.494 nan 8.360 nan 0.000 0.452 37 G N 2.962 111.734 108.800 -0.047 0.000 2.203 37 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 37 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 37 G C 0.120 174.966 174.900 -0.089 0.000 1.012 37 G CA 1.017 46.083 45.100 -0.056 0.000 0.749 37 G HN 0.408 nan 8.290 nan 0.000 0.512 38 K N 0.138 120.477 120.400 -0.101 0.000 2.477 38 K HA 0.511 4.831 4.320 0.000 0.000 0.255 38 K C -2.600 173.997 176.600 -0.006 0.000 0.952 38 K CA -2.036 54.164 56.287 -0.145 0.000 0.826 38 K CB 2.904 35.128 32.500 -0.461 0.000 1.331 38 K HN -0.012 nan 8.250 nan 0.000 0.437 39 P HA 0.030 nan 4.420 nan 0.000 0.271 39 P C -0.706 176.721 177.300 0.213 0.000 1.216 39 P CA -0.135 63.042 63.100 0.129 0.000 0.771 39 P CB 0.842 32.620 31.700 0.130 0.000 0.864 40 S N 3.481 119.258 115.700 0.127 0.000 2.549 40 S HA 0.214 4.685 4.470 0.000 0.000 0.286 40 S C 0.578 175.222 174.600 0.073 0.000 1.314 40 S CA -0.085 58.173 58.200 0.097 0.000 1.062 40 S CB -0.141 63.075 63.200 0.026 0.000 0.865 40 S HN 0.388 nan 8.310 nan 0.000 0.498 41 M N 2.932 122.538 119.600 0.010 0.000 2.404 41 M HA 0.397 4.877 4.480 0.000 0.000 0.338 41 M C -0.680 175.624 176.300 0.007 0.000 1.150 41 M CA -0.855 54.427 55.300 -0.030 0.000 1.016 41 M CB 1.493 33.963 32.600 -0.216 0.000 1.672 41 M HN 0.406 nan 8.290 nan 0.000 0.448 42 D N 2.072 122.533 120.400 0.100 0.000 2.233 42 D HA 0.561 5.201 4.640 0.000 0.000 0.240 42 D C -0.860 175.619 176.300 0.298 0.000 1.074 42 D CA -0.059 54.053 54.000 0.186 0.000 0.838 42 D CB 1.646 42.587 40.800 0.235 0.000 1.124 42 D HN 0.197 nan 8.370 nan 0.000 0.475 43 V N 3.528 123.595 119.914 0.254 0.000 2.604 43 V HA 0.753 4.873 4.120 0.000 0.000 0.305 43 V C -0.743 175.557 176.094 0.343 0.000 1.043 43 V CA -0.876 61.533 62.300 0.183 0.000 0.888 43 V CB 1.509 33.353 31.823 0.036 0.000 0.995 43 V HN 0.685 nan 8.190 nan 0.000 0.429 44 W N 4.396 125.703 121.300 0.013 0.000 3.153 44 W HA 0.704 5.364 4.660 0.000 0.000 0.316 44 W C -2.251 174.296 176.519 0.047 0.000 1.255 44 W CA -1.240 56.118 57.345 0.023 0.000 1.192 44 W CB 1.286 30.751 29.460 0.009 0.000 1.400 44 W HN 0.496 nan 8.180 nan 0.000 0.568 45 L N 3.494 124.831 121.223 0.190 0.000 2.325 45 L HA 0.274 4.614 4.340 0.000 0.000 0.284 45 L C 0.679 177.677 176.870 0.214 0.000 1.089 45 L CA 0.796 55.706 54.840 0.116 0.000 0.836 45 L CB 0.453 42.612 42.059 0.167 0.000 1.184 45 L HN 0.753 nan 8.230 nan 0.000 0.444 46 D N 3.490 123.926 120.400 0.060 0.000 2.183 46 D HA 0.287 4.928 4.640 0.000 0.000 0.205 46 D C 0.117 176.505 176.300 0.147 0.000 0.962 46 D CA 1.111 55.240 54.000 0.215 0.000 0.849 46 D CB 0.500 41.366 40.800 0.110 0.000 0.978 46 D HN 0.677 nan 8.370 nan 0.000 0.488 47 A N -0.705 122.187 122.820 0.120 0.000 2.610 47 A HA 0.643 4.963 4.320 0.000 0.000 0.291 47 A C -1.681 175.973 177.584 0.116 0.000 1.086 47 A CA -0.681 51.437 52.037 0.135 0.000 0.677 47 A CB 1.085 20.218 19.000 0.222 0.000 1.278 47 A HN 0.090 nan 8.150 nan 0.000 0.414 48 I N 1.614 122.253 120.570 0.115 0.000 2.529 48 I HA 0.544 4.714 4.170 0.000 0.000 0.284 48 I C -1.124 175.004 176.117 0.018 0.000 1.088 48 I CA -0.376 60.795 61.300 -0.215 0.000 1.062 48 I CB 1.664 39.416 38.000 -0.413 0.000 1.218 48 I HN 0.843 nan 8.210 nan 0.000 0.442 49 Y N 3.581 123.796 120.300 -0.142 0.000 2.750 49 Y HA 0.613 5.163 4.550 0.000 0.000 0.335 49 Y C -1.602 174.264 175.900 -0.056 0.000 1.252 49 Y CA -1.065 56.985 58.100 -0.084 0.000 1.064 49 Y CB 1.367 39.724 38.460 -0.171 0.000 1.321 49 Y HN 0.474 nan 8.280 nan 0.000 0.451 50 Q N 1.260 121.176 119.800 0.192 0.000 2.323 50 Q HA 0.327 4.667 4.340 0.000 0.000 0.271 50 Q C -1.395 174.765 176.000 0.267 0.000 1.048 50 Q CA -0.914 54.983 55.803 0.156 0.000 0.792 50 Q CB 2.062 30.921 28.738 0.201 0.000 1.280 50 Q HN 0.701 nan 8.270 nan 0.000 0.441 51 E N 2.646 122.976 120.200 0.216 0.000 2.290 51 E HA 0.051 4.401 4.350 0.000 0.000 0.277 51 E C -0.667 175.963 176.600 0.051 0.000 1.035 51 E CA 0.080 56.578 56.400 0.164 0.000 0.873 51 E CB 0.411 30.193 29.700 0.137 0.000 1.029 51 E HN 0.714 nan 8.360 nan 0.000 0.419 52 N N 3.234 121.953 118.700 0.032 0.000 2.664 52 N HA -0.159 4.582 4.740 0.000 0.000 0.296 52 N C -2.329 173.060 175.510 -0.203 0.000 1.153 52 N CA -0.332 52.659 53.050 -0.098 0.000 0.765 52 N CB -0.174 38.314 38.487 0.002 0.000 0.962 52 N HN 0.242 nan 8.380 nan 0.000 0.564 53 P HA 0.138 nan 4.420 nan 0.000 0.274 53 P C -0.368 176.819 177.300 -0.189 0.000 1.231 53 P CA -0.346 62.568 63.100 -0.310 0.000 0.790 53 P CB 0.737 32.132 31.700 -0.510 0.000 0.951 54 A N 3.401 126.131 122.820 -0.150 0.000 2.561 54 A HA 0.021 4.341 4.320 0.000 0.000 0.234 54 A C 0.450 177.889 177.584 -0.242 0.000 1.055 54 A CA 0.258 52.204 52.037 -0.151 0.000 0.756 54 A CB -0.452 18.471 19.000 -0.128 0.000 0.986 54 A HN 0.458 nan 8.150 nan 0.000 0.505 55 K N 1.268 121.490 120.400 -0.296 0.000 2.234 55 K HA 0.318 4.638 4.320 0.000 0.000 0.282 55 K C 0.942 177.361 176.600 -0.302 0.000 1.039 55 K CA 0.306 56.326 56.287 -0.445 0.000 0.928 55 K CB 1.058 33.336 32.500 -0.371 0.000 1.039 55 K HN 0.919 nan 8.250 nan 0.000 0.470 56 T N 0.934 115.327 114.554 -0.268 0.000 3.364 56 T HA 0.167 4.517 4.350 0.000 0.000 0.190 56 T C 0.686 175.327 174.700 -0.098 0.000 0.798 56 T CA -0.245 61.737 62.100 -0.195 0.000 1.773 56 T CB 0.009 68.815 68.868 -0.104 0.000 2.078 56 T HN 0.374 nan 8.240 nan 0.000 0.437 57 R N 1.406 121.976 120.500 0.117 0.000 2.598 57 R HA 0.590 4.930 4.340 0.000 0.000 0.279 57 R C -0.749 175.630 176.300 0.132 0.000 0.984 57 R CA -0.459 55.731 56.100 0.150 0.000 0.999 57 R CB 1.165 31.424 30.300 -0.068 0.000 1.114 57 R HN 0.571 nan 8.270 nan 0.000 0.493 58 E N 1.656 121.907 120.200 0.084 0.000 2.210 58 E HA 0.245 4.595 4.350 0.000 0.000 0.266 58 E C -1.393 175.386 176.600 0.297 0.000 0.883 58 E CA -0.568 55.955 56.400 0.206 0.000 0.761 58 E CB 1.764 31.575 29.700 0.185 0.000 1.156 58 E HN 0.345 nan 8.360 nan 0.000 0.412 59 Y N 0.654 121.224 120.300 0.450 0.000 2.387 59 Y HA 0.253 4.803 4.550 0.000 0.000 0.336 59 Y C 0.032 176.057 175.900 0.208 0.000 1.067 59 Y CA -1.005 57.313 58.100 0.363 0.000 1.114 59 Y CB 1.407 39.945 38.460 0.130 0.000 1.208 59 Y HN 0.514 nan 8.280 nan 0.000 0.458 60 c N 5.561 124.203 118.600 0.071 0.000 2.347 60 c HA 0.399 4.969 4.570 0.000 0.000 0.353 60 c C 1.191 175.215 174.090 -0.110 0.000 1.273 60 c CA -0.449 55.668 56.329 -0.352 0.000 1.861 60 c CB -1.354 40.527 42.510 -1.050 0.000 2.420 60 c HN 1.017 nan 8.230 nan 0.000 0.542 61 L N 3.619 124.822 121.223 -0.033 0.000 2.416 61 L HA 0.247 4.587 4.340 0.000 0.000 0.216 61 L C 0.901 177.791 176.870 0.034 0.000 1.098 61 L CA 0.536 55.380 54.840 0.006 0.000 0.840 61 L CB -0.303 41.786 42.059 0.050 0.000 0.981 61 L HN 0.783 nan 8.230 nan 0.000 0.462 62 H N -0.134 118.864 119.070 -0.120 0.000 3.224 62 H HA 0.472 5.029 4.556 0.000 0.000 0.331 62 H C -0.732 174.501 175.328 -0.158 0.000 1.002 62 H CA -0.643 55.338 56.048 -0.111 0.000 1.473 62 H CB 1.332 31.055 29.762 -0.064 0.000 1.830 62 H HN 0.069 nan 8.280 nan 0.000 0.485 63 A N 4.462 127.281 122.820 -0.002 0.000 2.386 63 A HA 0.254 4.574 4.320 0.000 0.000 0.248 63 A C -0.264 177.164 177.584 -0.259 0.000 1.082 63 A CA -0.380 51.548 52.037 -0.182 0.000 0.789 63 A CB 0.550 19.467 19.000 -0.139 0.000 1.025 63 A HN 0.719 nan 8.150 nan 0.000 0.490 64 K N 2.513 122.775 120.400 -0.230 0.000 2.507 64 K HA 0.541 4.861 4.320 0.000 0.000 0.253 64 K C -1.483 175.046 176.600 -0.118 0.000 0.969 64 K CA -0.270 55.900 56.287 -0.196 0.000 0.908 64 K CB 0.460 32.858 32.500 -0.171 0.000 1.127 64 K HN 0.684 nan 8.250 nan 0.000 0.437 65 L N 3.062 124.226 121.223 -0.099 0.000 2.322 65 L HA 0.386 4.727 4.340 0.000 0.000 0.279 65 L C 0.708 177.546 176.870 -0.053 0.000 1.036 65 L CA -0.857 53.938 54.840 -0.074 0.000 0.807 65 L CB 1.649 43.657 42.059 -0.086 0.000 1.226 65 L HN 0.706 nan 8.230 nan 0.000 0.433 66 S N 0.185 115.864 115.700 -0.035 0.000 2.661 66 S HA 0.262 4.732 4.470 0.000 0.000 0.265 66 S C -0.164 174.424 174.600 -0.021 0.000 1.225 66 S CA -0.988 57.198 58.200 -0.022 0.000 0.986 66 S CB 0.984 64.179 63.200 -0.008 0.000 1.008 66 S HN 0.535 nan 8.310 nan 0.000 0.565 67 D N 1.327 121.719 120.400 -0.014 0.000 2.378 67 D HA 0.142 4.782 4.640 0.000 0.000 0.238 67 D C -0.070 176.229 176.300 -0.002 0.000 1.180 67 D CA 0.575 54.568 54.000 -0.012 0.000 0.895 67 D CB 0.377 41.172 40.800 -0.008 0.000 1.192 67 D HN 0.536 nan 8.370 nan 0.000 0.438 68 T N 2.415 116.969 114.554 0.001 0.000 2.869 68 T HA 0.147 4.497 4.350 0.000 0.000 0.295 68 T C 0.467 175.183 174.700 0.027 0.000 0.987 68 T CA -0.424 61.692 62.100 0.027 0.000 1.109 68 T CB 0.920 69.807 68.868 0.033 0.000 0.932 68 T HN 0.016 nan 8.240 nan 0.000 0.518 69 K N 2.957 123.380 120.400 0.037 0.000 2.274 69 K HA 0.618 4.938 4.320 0.000 0.000 0.262 69 K C -0.772 175.836 176.600 0.012 0.000 0.961 69 K CA -0.504 55.795 56.287 0.020 0.000 0.833 69 K CB 1.997 34.507 32.500 0.016 0.000 1.102 69 K HN 0.334 nan 8.250 nan 0.000 0.436 70 V N 0.647 120.561 119.914 -0.000 0.000 3.046 70 V HA 0.825 4.946 4.120 0.000 0.000 0.316 70 V C -0.699 175.383 176.094 -0.021 0.000 1.104 70 V CA -1.137 61.153 62.300 -0.016 0.000 1.006 70 V CB 2.012 33.827 31.823 -0.014 0.000 1.058 70 V HN 0.830 nan 8.190 nan 0.000 0.440 71 A N 1.505 124.305 122.820 -0.034 0.000 2.456 71 A HA 0.927 5.247 4.320 0.000 0.000 0.288 71 A C -0.579 176.984 177.584 -0.035 0.000 1.042 71 A CA 0.061 52.081 52.037 -0.029 0.000 0.738 71 A CB 1.388 20.372 19.000 -0.028 0.000 1.266 71 A HN 1.560 nan 8.150 nan 0.000 0.407 72 A N 2.325 125.129 122.820 -0.027 0.000 2.387 72 A HA 1.033 5.353 4.320 0.000 0.000 0.303 72 A C -0.441 177.131 177.584 -0.019 0.000 1.145 72 A CA -0.779 51.240 52.037 -0.029 0.000 0.801 72 A CB 1.339 20.320 19.000 -0.032 0.000 1.342 72 A HN 0.736 nan 8.150 nan 0.000 0.440 73 R N -0.762 119.726 120.500 -0.020 0.000 2.707 73 R HA 0.450 4.790 4.340 0.000 0.000 0.272 73 R C -1.379 174.914 176.300 -0.011 0.000 1.011 73 R CA -0.414 55.680 56.100 -0.010 0.000 0.893 73 R CB 1.104 31.398 30.300 -0.010 0.000 1.233 73 R HN 0.792 nan 8.270 nan 0.000 0.464 74 c N 1.722 120.322 118.600 0.001 0.000 2.520 74 c HA 0.232 4.802 4.570 0.000 0.000 0.376 74 c C -0.998 173.092 174.090 0.000 0.000 1.268 74 c CA -1.248 55.081 56.329 0.001 0.000 2.414 74 c CB 0.769 43.292 42.510 0.023 0.000 2.521 74 c HN 0.534 nan 8.230 nan 0.000 0.618 75 P HA -0.103 nan 4.420 nan 0.000 0.229 75 P C 1.026 178.333 177.300 0.013 0.000 1.147 75 P CA 1.756 64.857 63.100 0.001 0.000 0.766 75 P CB -0.034 31.667 31.700 0.002 0.000 0.775 76 T N -8.301 106.264 114.554 0.017 0.000 3.010 76 T HA 0.214 4.564 4.350 0.000 0.000 0.252 76 T C 0.705 175.415 174.700 0.015 0.000 0.963 76 T CA -0.216 61.896 62.100 0.020 0.000 0.952 76 T CB -0.122 68.764 68.868 0.031 0.000 1.182 76 T HN -0.225 nan 8.240 nan 0.000 0.495 77 M N 2.839 122.447 119.600 0.014 0.000 2.238 77 M HA 0.462 4.942 4.480 0.000 0.000 0.347 77 M C 1.579 177.883 176.300 0.005 0.000 1.173 77 M CA -0.798 54.508 55.300 0.011 0.000 1.147 77 M CB -0.215 32.392 32.600 0.012 0.000 1.547 77 M HN 0.362 nan 8.290 nan 0.000 0.455 78 G N 3.992 112.795 108.800 0.004 0.000 2.134 78 G HA2 0.111 4.072 3.960 0.000 0.000 0.524 78 G HA3 0.111 4.072 3.960 0.000 0.000 0.524 78 G C -2.222 172.675 174.900 -0.004 0.000 1.387 78 G CA -0.370 44.730 45.100 0.001 0.000 1.102 78 G HN 0.573 nan 8.290 nan 0.000 0.569 79 P HA 0.458 nan 4.420 nan 0.000 0.286 79 P C -0.574 176.718 177.300 -0.013 0.000 1.261 79 P CA -0.196 62.897 63.100 -0.012 0.000 0.821 79 P CB 1.525 33.218 31.700 -0.011 0.000 1.013 80 A N 2.725 125.531 122.820 -0.023 0.000 2.351 80 A HA 0.651 4.971 4.320 0.000 0.000 0.257 80 A C 0.381 177.950 177.584 -0.026 0.000 1.087 80 A CA 0.139 52.162 52.037 -0.024 0.000 0.798 80 A CB -0.230 18.749 19.000 -0.035 0.000 1.033 80 A HN 0.697 nan 8.150 nan 0.000 0.488 81 T N -0.939 113.604 114.554 -0.020 0.000 2.932 81 T HA 0.652 5.002 4.350 0.000 0.000 0.318 81 T C -0.908 173.784 174.700 -0.014 0.000 1.265 81 T CA -0.601 61.490 62.100 -0.015 0.000 1.036 81 T CB 0.751 69.623 68.868 0.008 0.000 1.209 81 T HN 0.551 nan 8.240 nan 0.000 0.484 82 L N 1.569 122.781 121.223 -0.018 0.000 2.388 82 L HA 0.704 5.044 4.340 0.000 0.000 0.264 82 L C 1.585 178.458 176.870 0.004 0.000 0.998 82 L CA -1.339 53.494 54.840 -0.012 0.000 0.817 82 L CB 2.018 44.062 42.059 -0.026 0.000 1.338 82 L HN 0.980 nan 8.230 nan 0.000 0.414 83 A N 1.229 124.057 122.820 0.014 0.000 1.940 83 A HA -0.181 4.140 4.320 0.000 0.000 0.219 83 A C 1.742 179.343 177.584 0.028 0.000 1.176 83 A CA 1.716 53.770 52.037 0.029 0.000 0.631 83 A CB -0.316 18.698 19.000 0.022 0.000 0.814 83 A HN 0.883 nan 8.150 nan 0.000 0.446 84 E N 0.920 121.126 120.200 0.010 0.000 2.209 84 E HA -0.110 4.240 4.350 0.000 0.000 0.196 84 E C 0.455 177.043 176.600 -0.021 0.000 0.993 84 E CA 0.844 57.246 56.400 0.004 0.000 0.819 84 E CB -0.187 29.517 29.700 0.006 0.000 0.745 84 E HN 0.761 nan 8.360 nan 0.000 0.477 85 E N 0.825 120.986 120.200 -0.064 0.000 2.392 85 E HA -0.004 4.346 4.350 0.000 0.000 0.264 85 E C -0.389 176.126 176.600 -0.142 0.000 1.024 85 E CA -0.018 56.261 56.400 -0.202 0.000 0.903 85 E CB 0.322 29.836 29.700 -0.310 0.000 0.963 85 E HN 0.238 nan 8.360 nan 0.000 0.432 86 H N 0.494 119.558 119.070 -0.010 0.000 2.933 86 H HA -0.145 4.411 4.556 0.000 0.000 0.301 86 H C -0.750 174.572 175.328 -0.010 0.000 1.280 86 H CA 0.709 56.750 56.048 -0.011 0.000 1.155 86 H CB -1.644 28.111 29.762 -0.012 0.000 1.379 86 H HN 0.570 nan 8.280 nan 0.000 0.419 87 Q N -0.737 119.101 119.800 0.064 0.000 2.418 87 Q HA 0.563 4.903 4.340 0.000 0.000 0.282 87 Q C 0.608 176.618 176.000 0.017 0.000 1.044 87 Q CA -0.330 55.496 55.803 0.038 0.000 0.813 87 Q CB 2.763 31.519 28.738 0.030 0.000 1.428 87 Q HN 0.328 nan 8.270 nan 0.000 0.402 88 G N -0.846 107.958 108.800 0.007 0.000 2.562 88 G HA2 0.445 4.405 3.960 0.000 0.000 0.275 88 G HA3 0.445 4.405 3.960 0.000 0.000 0.275 88 G C 0.669 175.574 174.900 0.008 0.000 1.196 88 G CA 0.226 45.322 45.100 -0.007 0.000 0.908 88 G HN 0.906 nan 8.290 nan 0.000 0.524 89 G N -0.880 107.930 108.800 0.016 0.000 2.225 89 G HA2 0.018 3.979 3.960 0.000 0.000 0.267 89 G HA3 0.018 3.979 3.960 0.000 0.000 0.267 89 G C 0.409 175.339 174.900 0.050 0.000 1.024 89 G CA 1.248 46.382 45.100 0.056 0.000 0.784 89 G HN 1.852 nan 8.290 nan 0.000 0.507 90 T N -3.423 111.154 114.554 0.038 0.000 2.900 90 T HA 0.729 5.080 4.350 0.000 0.000 0.295 90 T C -0.627 174.107 174.700 0.057 0.000 1.044 90 T CA -0.615 61.511 62.100 0.043 0.000 0.995 90 T CB 3.097 71.984 68.868 0.031 0.000 1.072 90 T HN 0.837 nan 8.240 nan 0.000 0.473 91 V N 1.539 121.513 119.914 0.099 0.000 2.487 91 V HA 0.623 4.743 4.120 0.000 0.000 0.298 91 V C -0.244 176.040 176.094 0.316 0.000 1.028 91 V CA -0.645 61.757 62.300 0.169 0.000 0.860 91 V CB 1.118 33.021 31.823 0.133 0.000 0.991 91 V HN 1.263 nan 8.190 nan 0.000 0.427 92 c N 4.202 122.921 118.600 0.199 0.000 2.889 92 c HA 0.832 5.403 4.570 0.000 0.000 0.307 92 c C -0.421 173.452 174.090 -0.363 0.000 1.251 92 c CA -1.044 55.248 56.329 -0.061 0.000 1.593 92 c CB 2.265 44.705 42.510 -0.116 0.000 2.104 92 c HN 0.769 nan 8.230 nan 0.000 0.476 93 K N 1.322 121.219 120.400 -0.838 0.000 2.468 93 K HA 0.532 4.852 4.320 0.000 0.000 0.252 93 K C -1.252 175.075 176.600 -0.454 0.000 0.932 93 K CA -0.321 55.535 56.287 -0.718 0.000 0.794 93 K CB 1.617 33.389 32.500 -1.214 0.000 1.241 93 K HN 0.815 nan 8.250 nan 0.000 0.428 94 R N 1.943 122.283 120.500 -0.267 0.000 2.589 94 R HA 0.505 4.845 4.340 0.000 0.000 0.293 94 R C -0.591 175.621 176.300 -0.147 0.000 0.963 94 R CA -0.794 55.194 56.100 -0.186 0.000 0.905 94 R CB 1.522 31.743 30.300 -0.133 0.000 1.144 94 R HN 0.626 nan 8.270 nan 0.000 0.459 95 D N 0.145 120.470 120.400 -0.124 0.000 2.768 95 D HA 0.158 4.798 4.640 0.000 0.000 0.327 95 D C -1.298 174.956 176.300 -0.076 0.000 1.302 95 D CA -0.450 53.492 54.000 -0.095 0.000 0.897 95 D CB 1.937 42.675 40.800 -0.104 0.000 1.420 95 D HN 0.241 nan 8.370 nan 0.000 0.494 96 Q N 0.235 119.998 119.800 -0.062 0.000 2.337 96 Q HA 0.565 4.905 4.340 0.000 0.000 0.266 96 Q C -0.748 175.221 176.000 -0.052 0.000 1.023 96 Q CA -0.760 55.013 55.803 -0.051 0.000 0.829 96 Q CB 2.166 30.881 28.738 -0.039 0.000 1.306 96 Q HN 0.477 nan 8.270 nan 0.000 0.449 97 S N 0.583 116.253 115.700 -0.051 0.000 2.568 97 S HA 0.444 4.914 4.470 0.000 0.000 0.293 97 S C -0.640 173.931 174.600 -0.049 0.000 1.089 97 S CA -0.927 57.244 58.200 -0.048 0.000 0.945 97 S CB 1.800 64.969 63.200 -0.051 0.000 1.077 97 S HN 0.365 nan 8.310 nan 0.000 0.485 98 D N 1.864 122.237 120.400 -0.046 0.000 2.383 98 D HA 0.329 4.969 4.640 0.000 0.000 0.252 98 D C -0.007 176.226 176.300 -0.113 0.000 1.166 98 D CA 0.117 54.077 54.000 -0.067 0.000 0.879 98 D CB 0.556 41.327 40.800 -0.049 0.000 1.164 98 D HN 0.315 nan 8.370 nan 0.000 0.462 99 R N 0.955 121.358 120.500 -0.161 0.000 2.854 99 R HA 0.839 5.179 4.340 0.000 0.000 0.271 99 R C 0.387 176.409 176.300 -0.463 0.000 0.994 99 R CA -1.001 54.966 56.100 -0.223 0.000 0.945 99 R CB 1.957 32.175 30.300 -0.137 0.000 1.194 99 R HN 0.608 nan 8.270 nan 0.000 0.476 100 G N -0.434 108.040 108.800 -0.544 0.000 2.435 100 G HA2 0.161 4.121 3.960 0.000 0.000 0.296 100 G HA3 0.161 4.121 3.960 0.000 0.000 0.296 100 G C -0.597 174.043 174.900 -0.434 0.000 1.240 100 G CA -0.560 43.893 45.100 -1.078 0.000 0.872 100 G HN 0.401 nan 8.290 nan 0.000 0.480 101 W N 0.804 121.891 121.300 -0.355 0.000 2.467 101 W HA 0.148 4.809 4.660 0.000 0.000 0.275 101 W C 2.341 178.857 176.519 -0.006 0.000 1.239 101 W CA 1.027 58.361 57.345 -0.019 0.000 1.266 101 W CB -1.142 28.410 29.460 0.153 0.000 1.112 101 W HN 0.659 nan 8.180 nan 0.000 0.576 102 G N 1.275 110.140 108.800 0.108 0.000 2.498 102 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 102 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 102 G C 0.667 175.579 174.900 0.020 0.000 1.119 102 G CA 1.184 46.328 45.100 0.073 0.000 0.766 102 G HN 0.420 nan 8.290 nan 0.000 0.552 103 N N -2.589 116.103 118.700 -0.014 0.000 2.451 103 N HA 0.153 4.893 4.740 0.000 0.000 0.271 103 N C 0.105 175.594 175.510 -0.035 0.000 1.410 103 N CA -0.695 52.285 53.050 -0.117 0.000 0.884 103 N CB -0.561 37.843 38.487 -0.138 0.000 1.332 103 N HN 0.473 nan 8.380 nan 0.000 0.498 104 H N -2.014 117.076 119.070 0.033 0.000 2.931 104 H HA -0.140 4.416 4.556 0.000 0.000 0.290 104 H C -0.968 174.390 175.328 0.052 0.000 1.264 104 H CA 0.102 56.177 56.048 0.046 0.000 1.140 104 H CB -1.843 27.933 29.762 0.024 0.000 1.343 104 H HN 0.431 nan 8.280 nan 0.000 0.403 105 c N -0.149 118.559 118.600 0.180 0.000 2.507 105 c HA 0.435 5.005 4.570 0.000 0.000 0.319 105 c C 2.171 176.399 174.090 0.231 0.000 1.208 105 c CA 0.113 56.519 56.329 0.128 0.000 1.619 105 c CB 1.310 43.830 42.510 0.017 0.000 2.230 105 c HN 0.693 nan 8.230 nan 0.000 0.492 106 G N 1.841 110.759 108.800 0.197 0.000 2.453 106 G HA2 -0.006 3.954 3.960 0.000 0.000 0.215 106 G HA3 -0.006 3.954 3.960 0.000 0.000 0.215 106 G C 0.523 175.638 174.900 0.358 0.000 1.201 106 G CA 0.791 46.053 45.100 0.271 0.000 0.784 106 G HN 0.652 nan 8.290 nan 0.000 0.545 107 L N -0.795 120.548 121.223 0.200 0.000 2.431 107 L HA 0.512 4.853 4.340 0.000 0.000 0.260 107 L C -0.585 176.334 176.870 0.083 0.000 1.098 107 L CA -1.042 53.905 54.840 0.177 0.000 0.800 107 L CB 1.149 43.277 42.059 0.115 0.000 1.210 107 L HN -0.011 nan 8.230 nan 0.000 0.465 108 F N 0.157 120.007 119.950 -0.168 0.000 2.408 108 F HA 0.701 5.228 4.527 0.000 0.000 0.344 108 F C 0.692 176.422 175.800 -0.115 0.000 1.112 108 F CA -0.160 57.712 58.000 -0.214 0.000 1.096 108 F CB 1.553 40.370 39.000 -0.305 0.000 1.129 108 F HN 0.472 nan 8.300 nan 0.000 0.486 109 G N 2.908 111.698 108.800 -0.015 0.000 2.337 109 G HA2 0.156 4.116 3.960 0.000 0.000 0.298 109 G HA3 0.156 4.116 3.960 0.000 0.000 0.298 109 G C -1.807 173.070 174.900 -0.038 0.000 1.335 109 G CA -1.255 43.843 45.100 -0.004 0.000 0.875 109 G HN 0.221 nan 8.290 nan 0.000 0.579 110 K N 0.047 120.433 120.400 -0.024 0.000 2.350 110 K HA 0.546 4.866 4.320 0.000 0.000 0.279 110 K C 0.532 177.113 176.600 -0.032 0.000 1.027 110 K CA 0.229 56.497 56.287 -0.031 0.000 0.969 110 K CB 1.252 33.738 32.500 -0.023 0.000 0.954 110 K HN 0.939 nan 8.250 nan 0.000 0.474 111 G N 0.271 109.047 108.800 -0.040 0.000 2.448 111 G HA2 0.212 4.172 3.960 0.000 0.000 0.324 111 G HA3 0.212 4.172 3.960 0.000 0.000 0.324 111 G C -0.752 174.126 174.900 -0.038 0.000 1.203 111 G CA -0.502 44.577 45.100 -0.035 0.000 0.954 111 G HN 0.416 nan 8.290 nan 0.000 0.480 112 S N 0.612 116.292 115.700 -0.033 0.000 2.510 112 S HA 0.410 4.880 4.470 0.000 0.000 0.279 112 S C -0.043 174.529 174.600 -0.048 0.000 1.284 112 S CA -0.442 57.734 58.200 -0.040 0.000 1.059 112 S CB -0.143 63.038 63.200 -0.032 0.000 0.901 112 S HN 0.533 nan 8.310 nan 0.000 0.491 113 I N 5.244 125.776 120.570 -0.063 0.000 2.647 113 I HA 0.729 4.899 4.170 0.000 0.000 0.295 113 I C -1.278 174.777 176.117 -0.103 0.000 1.078 113 I CA -0.726 60.530 61.300 -0.074 0.000 1.048 113 I CB 1.966 39.921 38.000 -0.074 0.000 1.239 113 I HN 0.516 nan 8.210 nan 0.000 0.421 114 V N 6.817 126.666 119.914 -0.108 0.000 2.925 114 V HA 0.943 5.063 4.120 0.000 0.000 0.311 114 V C -1.104 174.897 176.094 -0.155 0.000 1.104 114 V CA -0.130 62.078 62.300 -0.153 0.000 0.954 114 V CB 1.939 33.685 31.823 -0.128 0.000 1.022 114 V HN 0.895 nan 8.190 nan 0.000 0.427 115 A N 4.878 127.548 122.820 -0.250 0.000 2.374 115 A HA 0.856 5.176 4.320 0.000 0.000 0.305 115 A C -0.774 176.719 177.584 -0.151 0.000 1.053 115 A CA -0.391 51.547 52.037 -0.165 0.000 0.726 115 A CB 1.437 20.371 19.000 -0.110 0.000 1.229 115 A HN 1.007 nan 8.150 nan 0.000 0.431 116 c N 0.499 119.121 118.600 0.038 0.000 2.913 116 c HA 0.929 5.499 4.570 0.000 0.000 0.322 116 c C -0.308 173.889 174.090 0.180 0.000 1.292 116 c CA -0.421 55.983 56.329 0.125 0.000 1.649 116 c CB 1.842 44.373 42.510 0.035 0.000 2.139 116 c HN 0.776 nan 8.230 nan 0.000 0.475 117 V N 1.376 121.389 119.914 0.165 0.000 2.969 117 V HA 0.345 4.465 4.120 0.000 0.000 0.304 117 V C -0.962 175.162 176.094 0.049 0.000 1.192 117 V CA -0.718 61.631 62.300 0.081 0.000 0.962 117 V CB 2.268 34.109 31.823 0.031 0.000 1.045 117 V HN 0.833 nan 8.190 nan 0.000 0.428 118 K N 3.157 123.571 120.400 0.024 0.000 2.285 118 K HA 0.678 4.998 4.320 0.000 0.000 0.286 118 K C -0.110 176.494 176.600 0.007 0.000 1.072 118 K CA -0.057 56.243 56.287 0.022 0.000 0.913 118 K CB 1.349 33.860 32.500 0.018 0.000 1.067 118 K HN 0.783 nan 8.250 nan 0.000 0.479 119 A N 2.809 125.638 122.820 0.016 0.000 2.253 119 A HA 0.663 4.983 4.320 0.000 0.000 0.316 119 A C -0.508 177.088 177.584 0.019 0.000 1.327 119 A CA -0.447 51.582 52.037 -0.013 0.000 0.917 119 A CB 0.767 19.752 19.000 -0.025 0.000 1.162 119 A HN 0.749 nan 8.150 nan 0.000 0.535 120 A N 1.241 124.045 122.820 -0.027 0.000 2.437 120 A HA 0.723 5.043 4.320 0.000 0.000 0.288 120 A C -0.421 177.060 177.584 -0.172 0.000 1.201 120 A CA -0.491 51.558 52.037 0.020 0.000 0.795 120 A CB 0.814 19.853 19.000 0.065 0.000 1.359 120 A HN 1.185 nan 8.150 nan 0.000 0.435 121 c N 0.689 119.204 118.600 -0.142 0.000 2.358 121 c HA 0.553 5.123 4.570 0.000 0.000 0.342 121 c C 0.131 174.146 174.090 -0.124 0.000 1.234 121 c CA -0.626 55.541 56.329 -0.270 0.000 1.969 121 c CB -0.054 42.233 42.510 -0.372 0.000 2.346 121 c HN 0.798 nan 8.230 nan 0.000 0.525 122 E N 2.616 122.701 120.200 -0.192 0.000 2.442 122 E HA 0.199 4.549 4.350 0.000 0.000 0.262 122 E C 0.447 177.019 176.600 -0.047 0.000 1.004 122 E CA 0.299 56.597 56.400 -0.170 0.000 0.928 122 E CB 0.699 30.215 29.700 -0.307 0.000 0.937 122 E HN 0.841 nan 8.360 nan 0.000 0.446 123 A N 3.952 126.762 122.820 -0.017 0.000 2.561 123 A HA -0.054 4.266 4.320 0.000 0.000 0.234 123 A C 0.697 178.310 177.584 0.048 0.000 1.055 123 A CA 0.071 52.125 52.037 0.029 0.000 0.756 123 A CB 0.123 19.139 19.000 0.025 0.000 0.986 123 A HN 0.638 nan 8.150 nan 0.000 0.505 124 K N -0.052 120.393 120.400 0.074 0.000 3.274 124 K HA -0.129 4.192 4.320 0.000 0.000 0.300 124 K C -0.089 176.572 176.600 0.102 0.000 1.230 124 K CA 1.524 57.865 56.287 0.089 0.000 0.884 124 K CB -1.128 31.417 32.500 0.075 0.000 1.242 124 K HN 0.762 nan 8.250 nan 0.000 0.467 125 K N 0.937 121.395 120.400 0.096 0.000 2.699 125 K HA 0.199 4.519 4.320 0.000 0.000 0.210 125 K C 0.257 176.926 176.600 0.115 0.000 1.076 125 K CA -0.060 56.287 56.287 0.101 0.000 1.109 125 K CB 0.637 33.187 32.500 0.084 0.000 0.862 125 K HN 0.179 nan 8.250 nan 0.000 0.470 126 K N 0.511 121.010 120.400 0.166 0.000 2.098 126 K HA 0.544 4.864 4.320 0.000 0.000 0.258 126 K C -0.535 176.224 176.600 0.265 0.000 0.973 126 K CA -0.514 55.916 56.287 0.237 0.000 0.898 126 K CB 1.715 34.388 32.500 0.289 0.000 1.057 126 K HN -0.002 nan 8.250 nan 0.000 0.447 127 A N 1.998 125.017 122.820 0.332 0.000 2.323 127 A HA 0.352 4.672 4.320 0.000 0.000 0.305 127 A C -0.732 177.127 177.584 0.459 0.000 1.275 127 A CA -0.597 51.670 52.037 0.384 0.000 0.804 127 A CB 0.810 20.035 19.000 0.376 0.000 1.152 127 A HN 0.566 nan 8.150 nan 0.000 0.487 128 T N 1.716 116.518 114.554 0.412 0.000 2.829 128 T HA 0.615 4.965 4.350 0.000 0.000 0.282 128 T C 0.555 175.481 174.700 0.376 0.000 0.990 128 T CA 0.006 62.319 62.100 0.355 0.000 1.028 128 T CB 1.615 70.641 68.868 0.264 0.000 0.951 128 T HN 0.875 nan 8.240 nan 0.000 0.460 129 G N 1.686 110.639 108.800 0.255 0.000 2.371 129 G HA2 0.588 4.548 3.960 0.000 0.000 0.326 129 G HA3 0.588 4.548 3.960 0.000 0.000 0.326 129 G C -1.280 173.473 174.900 -0.245 0.000 1.127 129 G CA -0.429 44.614 45.100 -0.097 0.000 0.885 129 G HN 0.696 nan 8.290 nan 0.000 0.477 130 H N -0.928 117.986 119.070 -0.261 0.000 2.690 130 H HA 0.590 5.146 4.556 0.000 0.000 0.368 130 H C -0.097 175.007 175.328 -0.373 0.000 1.150 130 H CA -0.614 55.254 56.048 -0.299 0.000 1.174 130 H CB 2.266 31.812 29.762 -0.360 0.000 1.684 130 H HN 0.491 nan 8.280 nan 0.000 0.538 131 V N -0.032 119.740 119.914 -0.237 0.000 2.680 131 V HA 0.470 4.590 4.120 0.000 0.000 0.309 131 V C -0.770 175.191 176.094 -0.222 0.000 1.052 131 V CA -1.102 61.069 62.300 -0.214 0.000 0.908 131 V CB 1.129 32.878 31.823 -0.122 0.000 1.001 131 V HN 0.557 nan 8.190 nan 0.000 0.431 132 Y N 0.910 121.176 120.300 -0.057 0.000 2.307 132 Y HA 0.506 5.056 4.550 0.000 0.000 0.324 132 Y C 0.537 176.410 175.900 -0.046 0.000 1.238 132 Y CA -0.234 57.833 58.100 -0.055 0.000 1.280 132 Y CB 0.954 39.395 38.460 -0.032 0.000 1.248 132 Y HN 0.755 nan 8.280 nan 0.000 0.508 133 D N 1.435 121.919 120.400 0.141 0.000 2.460 133 D HA 0.307 4.947 4.640 0.000 0.000 0.232 133 D C 0.646 176.986 176.300 0.067 0.000 1.079 133 D CA -0.107 53.932 54.000 0.066 0.000 0.864 133 D CB 1.427 42.245 40.800 0.029 0.000 1.048 133 D HN 0.717 nan 8.370 nan 0.000 0.523 134 A N 4.349 127.202 122.820 0.055 0.000 2.009 134 A HA -0.286 4.034 4.320 0.000 0.000 0.222 134 A C 1.635 179.240 177.584 0.036 0.000 1.175 134 A CA 1.681 53.740 52.037 0.038 0.000 0.651 134 A CB -0.387 18.628 19.000 0.024 0.000 0.815 134 A HN 0.631 nan 8.150 nan 0.000 0.459 135 N N -1.046 117.670 118.700 0.026 0.000 2.461 135 N HA 0.059 4.799 4.740 0.000 0.000 0.188 135 N C 1.038 176.560 175.510 0.019 0.000 1.134 135 N CA 0.639 53.700 53.050 0.019 0.000 0.878 135 N CB 0.159 38.651 38.487 0.008 0.000 0.972 135 N HN 0.527 nan 8.380 nan 0.000 0.456 136 K N 0.039 120.452 120.400 0.021 0.000 2.358 136 K HA 0.258 4.578 4.320 0.000 0.000 0.200 136 K C -0.268 176.321 176.600 -0.019 0.000 1.030 136 K CA -0.061 56.229 56.287 0.006 0.000 1.097 136 K CB 0.910 33.416 32.500 0.010 0.000 0.862 136 K HN 0.143 nan 8.250 nan 0.000 0.534 137 I N 2.381 122.949 120.570 -0.003 0.000 2.396 137 I HA 0.040 4.210 4.170 0.000 0.000 0.289 137 I C -0.049 176.025 176.117 -0.072 0.000 1.056 137 I CA -0.483 60.764 61.300 -0.089 0.000 1.365 137 I CB 1.083 39.032 38.000 -0.085 0.000 1.407 137 I HN -0.251 nan 8.210 nan 0.000 0.509 138 V N 7.663 127.358 119.914 -0.365 0.000 2.481 138 V HA 0.202 4.322 4.120 0.000 0.000 0.286 138 V C -0.731 175.147 176.094 -0.359 0.000 1.042 138 V CA -0.463 61.645 62.300 -0.319 0.000 0.928 138 V CB 1.059 32.538 31.823 -0.573 0.000 0.986 138 V HN 0.367 nan 8.190 nan 0.000 0.462 139 Y N 1.794 122.013 120.300 -0.134 0.000 2.388 139 Y HA 0.447 4.997 4.550 0.000 0.000 0.328 139 Y C 0.667 176.589 175.900 0.037 0.000 0.963 139 Y CA -0.682 57.404 58.100 -0.023 0.000 1.240 139 Y CB 1.660 40.138 38.460 0.030 0.000 1.118 139 Y HN 0.530 nan 8.280 nan 0.000 0.484 140 T N 4.259 118.892 114.554 0.133 0.000 2.744 140 T HA 0.490 4.840 4.350 0.000 0.000 0.291 140 T C -0.168 174.547 174.700 0.024 0.000 0.957 140 T CA -0.507 61.639 62.100 0.078 0.000 1.002 140 T CB 0.458 69.379 68.868 0.088 0.000 0.919 140 T HN 0.240 nan 8.240 nan 0.000 0.468 141 V N 4.711 124.630 119.914 0.008 0.000 2.532 141 V HA 0.513 4.633 4.120 0.000 0.000 0.295 141 V C 0.140 176.050 176.094 -0.306 0.000 1.041 141 V CA -0.803 61.435 62.300 -0.104 0.000 0.926 141 V CB 1.656 33.534 31.823 0.091 0.000 0.992 141 V HN 0.722 nan 8.190 nan 0.000 0.457 142 K N 2.549 122.544 120.400 -0.676 0.000 2.371 142 K HA 0.794 5.114 4.320 0.000 0.000 0.251 142 K C -1.644 174.485 176.600 -0.785 0.000 0.934 142 K CA -0.715 55.074 56.287 -0.831 0.000 0.798 142 K CB 2.611 34.342 32.500 -1.282 0.000 1.204 142 K HN 0.434 nan 8.250 nan 0.000 0.427 143 V N 1.691 121.362 119.914 -0.405 0.000 2.540 143 V HA 0.445 4.565 4.120 0.000 0.000 0.302 143 V C -0.648 175.417 176.094 -0.048 0.000 1.035 143 V CA -0.719 61.474 62.300 -0.179 0.000 0.873 143 V CB 1.654 33.402 31.823 -0.126 0.000 0.992 143 V HN 0.837 nan 8.190 nan 0.000 0.428 144 E N 5.076 125.350 120.200 0.123 0.000 2.321 144 E HA 0.492 4.842 4.350 0.000 0.000 0.278 144 E C -2.954 173.746 176.600 0.167 0.000 0.902 144 E CA -1.965 54.543 56.400 0.181 0.000 0.758 144 E CB 3.336 33.246 29.700 0.350 0.000 1.213 144 E HN 0.402 nan 8.360 nan 0.000 0.426 145 P HA -0.023 nan 4.420 nan 0.000 0.270 145 P C -1.232 176.207 177.300 0.232 0.000 1.227 145 P CA 0.577 63.765 63.100 0.146 0.000 0.788 145 P CB 0.234 32.008 31.700 0.123 0.000 0.926 146 H N -1.176 117.928 119.070 0.058 0.000 4.237 146 H HA -0.147 4.409 4.556 0.000 0.000 0.290 146 H C -0.651 174.696 175.328 0.032 0.000 0.689 146 H CA 0.694 56.769 56.048 0.044 0.000 0.817 146 H CB -1.110 28.673 29.762 0.035 0.000 1.217 146 H HN 0.546 nan 8.280 nan 0.000 0.320 161 K N 1.985 122.357 120.400 -0.047 0.000 2.444 161 K HA 0.747 5.067 4.320 0.000 0.000 0.252 161 K C -0.928 175.602 176.600 -0.116 0.000 0.993 161 K CA -1.201 55.046 56.287 -0.066 0.000 0.847 161 K CB 2.575 35.043 32.500 -0.054 0.000 1.340 161 K HN 0.510 nan 8.250 nan 0.000 0.446 162 T N 0.536 115.026 114.554 -0.107 0.000 2.893 162 T HA 0.666 5.016 4.350 0.000 0.000 0.293 162 T C -1.570 173.047 174.700 -0.139 0.000 1.027 162 T CA -0.715 61.305 62.100 -0.134 0.000 0.988 162 T CB 1.738 70.543 68.868 -0.106 0.000 1.043 162 T HN 0.670 nan 8.240 nan 0.000 0.461 163 A N 1.890 124.608 122.820 -0.170 0.000 2.437 163 A HA 0.761 5.081 4.320 0.000 0.000 0.293 163 A C -0.577 176.754 177.584 -0.422 0.000 1.038 163 A CA -0.698 51.163 52.037 -0.294 0.000 0.708 163 A CB 1.454 20.310 19.000 -0.240 0.000 1.251 163 A HN 0.641 nan 8.150 nan 0.000 0.409 164 S N 1.062 116.436 115.700 -0.544 0.000 2.501 164 S HA 0.868 5.338 4.470 0.000 0.000 0.301 164 S C -0.967 173.211 174.600 -0.704 0.000 1.096 164 S CA -0.180 57.766 58.200 -0.425 0.000 1.063 164 S CB 0.603 63.692 63.200 -0.184 0.000 1.042 164 S HN 0.475 nan 8.310 nan 0.000 0.494 165 F N 0.767 120.718 119.950 0.001 0.000 2.611 165 F HA 0.773 5.300 4.527 0.000 0.000 0.324 165 F C 0.774 176.571 175.800 -0.005 0.000 1.061 165 F CA -0.609 57.372 58.000 -0.031 0.000 0.954 165 F CB 2.124 41.073 39.000 -0.084 0.000 1.301 165 F HN 0.624 nan 8.300 nan 0.000 0.482 166 T N -2.858 111.783 114.554 0.145 0.000 2.787 166 T HA 0.457 4.807 4.350 0.000 0.000 0.297 166 T C 0.559 175.244 174.700 -0.026 0.000 1.221 166 T CA -0.717 61.421 62.100 0.062 0.000 1.006 166 T CB 0.906 69.802 68.868 0.046 0.000 1.328 166 T HN 0.494 nan 8.240 nan 0.000 0.509 167 I N 0.774 121.313 120.570 -0.051 0.000 2.264 167 I HA -0.184 3.986 4.170 0.000 0.000 0.248 167 I C 2.460 178.554 176.117 -0.038 0.000 1.111 167 I CA 1.583 62.839 61.300 -0.074 0.000 1.382 167 I CB -0.291 37.677 38.000 -0.052 0.000 1.060 167 I HN 0.673 nan 8.210 nan 0.000 0.418 168 S N -1.088 114.605 115.700 -0.012 0.000 2.458 168 S HA -0.001 4.469 4.470 0.000 0.000 0.223 168 S C 1.138 175.745 174.600 0.010 0.000 1.019 168 S CA 0.201 58.398 58.200 -0.004 0.000 0.937 168 S CB 0.116 63.315 63.200 -0.002 0.000 0.788 168 S HN 0.294 nan 8.310 nan 0.000 0.511 169 S N 1.262 116.979 115.700 0.029 0.000 2.488 169 S HA 0.329 4.799 4.470 0.000 0.000 0.310 169 S C 0.353 175.051 174.600 0.164 0.000 1.093 169 S CA -0.636 57.599 58.200 0.058 0.000 1.129 169 S CB 0.721 63.931 63.200 0.017 0.000 0.989 169 S HN 0.434 nan 8.310 nan 0.000 0.479 170 E N 3.018 123.302 120.200 0.141 0.000 2.434 170 E HA 0.219 4.569 4.350 0.000 0.000 0.207 170 E C 0.045 176.753 176.600 0.180 0.000 0.929 170 E CA -0.015 56.472 56.400 0.144 0.000 1.001 170 E CB 0.304 30.001 29.700 -0.005 0.000 1.016 170 E HN 0.278 nan 8.360 nan 0.000 0.502 171 K N 0.973 121.476 120.400 0.170 0.000 2.221 171 K HA 0.395 4.715 4.320 0.000 0.000 0.258 171 K C -1.211 175.488 176.600 0.164 0.000 0.944 171 K CA -0.229 56.145 56.287 0.145 0.000 0.823 171 K CB 1.866 34.403 32.500 0.061 0.000 1.113 171 K HN -0.019 nan 8.250 nan 0.000 0.431 172 T N 2.411 117.068 114.554 0.171 0.000 2.821 172 T HA 0.504 4.854 4.350 0.000 0.000 0.306 172 T C -0.837 173.904 174.700 0.069 0.000 1.313 172 T CA -0.719 61.437 62.100 0.093 0.000 1.012 172 T CB 1.222 70.126 68.868 0.060 0.000 1.298 172 T HN 0.290 nan 8.240 nan 0.000 0.502 173 I N 2.188 122.776 120.570 0.030 0.000 2.465 173 I HA 0.514 4.684 4.170 0.000 0.000 0.291 173 I C -0.652 175.472 176.117 0.011 0.000 1.014 173 I CA -0.735 60.579 61.300 0.024 0.000 1.093 173 I CB 1.527 39.537 38.000 0.016 0.000 1.267 173 I HN 0.487 nan 8.210 nan 0.000 0.431 174 L N 4.616 125.847 121.223 0.014 0.000 2.342 174 L HA 0.528 4.869 4.340 0.000 0.000 0.271 174 L C -0.083 176.794 176.870 0.011 0.000 1.008 174 L CA -0.539 54.303 54.840 0.003 0.000 0.818 174 L CB 2.501 44.557 42.059 -0.006 0.000 1.296 174 L HN 0.507 nan 8.230 nan 0.000 0.427 175 T N 3.128 117.688 114.554 0.010 0.000 2.853 175 T HA 0.381 4.731 4.350 0.000 0.000 0.317 175 T C 0.522 175.241 174.700 0.032 0.000 1.059 175 T CA -0.313 61.802 62.100 0.024 0.000 0.954 175 T CB 0.394 69.273 68.868 0.018 0.000 0.994 175 T HN 0.427 nan 8.240 nan 0.000 0.479 176 M N 2.864 122.498 119.600 0.057 0.000 3.029 176 M HA 0.253 4.733 4.480 0.000 0.000 0.267 176 M C 1.631 178.018 176.300 0.144 0.000 1.270 176 M CA -0.357 54.988 55.300 0.075 0.000 1.101 176 M CB -0.642 31.975 32.600 0.029 0.000 1.266 176 M HN 0.913 nan 8.290 nan 0.000 0.503 177 G N 1.691 110.548 108.800 0.094 0.000 2.692 177 G HA2 -0.363 3.597 3.960 0.000 0.000 0.339 177 G HA3 -0.363 3.597 3.960 0.000 0.000 0.339 177 G C 0.876 175.829 174.900 0.089 0.000 1.226 177 G CA 0.814 45.963 45.100 0.082 0.000 0.979 177 G HN 0.548 nan 8.290 nan 0.000 0.549 178 E N -0.352 119.898 120.200 0.083 0.000 2.169 178 E HA -0.234 4.116 4.350 0.000 0.000 0.202 178 E C 2.201 178.735 176.600 -0.110 0.000 1.016 178 E CA 2.190 58.575 56.400 -0.025 0.000 0.817 178 E CB -0.216 29.441 29.700 -0.071 0.000 0.736 178 E HN 0.704 nan 8.360 nan 0.000 0.462 179 Y N -0.137 120.160 120.300 -0.004 0.000 2.519 179 Y HA 0.104 4.655 4.550 0.000 0.000 0.287 179 Y C 1.753 177.648 175.900 -0.008 0.000 1.128 179 Y CA 0.662 58.756 58.100 -0.010 0.000 1.282 179 Y CB 0.129 38.581 38.460 -0.013 0.000 1.027 179 Y HN 0.145 nan 8.280 nan 0.000 0.551 180 G N 0.149 109.021 108.800 0.120 0.000 2.553 180 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 180 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 180 G C -1.098 173.844 174.900 0.071 0.000 1.277 180 G CA -0.369 44.772 45.100 0.069 0.000 0.910 180 G HN 0.112 nan 8.290 nan 0.000 0.576 181 D N 0.789 121.218 120.400 0.048 0.000 2.316 181 D HA 0.484 5.124 4.640 0.000 0.000 0.245 181 D C 0.234 176.559 176.300 0.042 0.000 1.171 181 D CA 0.092 54.115 54.000 0.038 0.000 0.856 181 D CB 1.493 42.309 40.800 0.026 0.000 1.090 181 D HN 0.460 nan 8.370 nan 0.000 0.476 182 V N 2.314 122.250 119.914 0.037 0.000 2.417 182 V HA 0.273 4.393 4.120 0.000 0.000 0.291 182 V C 0.387 176.496 176.094 0.024 0.000 1.024 182 V CA -0.878 61.440 62.300 0.030 0.000 0.861 182 V CB 1.582 33.413 31.823 0.015 0.000 0.985 182 V HN 0.581 nan 8.190 nan 0.000 0.436 183 S N 6.139 121.852 115.700 0.023 0.000 2.489 183 S HA 0.704 5.174 4.470 0.000 0.000 0.277 183 S C -0.731 173.884 174.600 0.025 0.000 1.230 183 S CA -0.597 57.620 58.200 0.027 0.000 1.053 183 S CB 0.770 63.983 63.200 0.021 0.000 0.955 183 S HN 0.559 nan 8.310 nan 0.000 0.488 184 L N 3.920 125.174 121.223 0.052 0.000 2.298 184 L HA 0.521 4.861 4.340 0.000 0.000 0.284 184 L C -0.723 176.158 176.870 0.018 0.000 1.013 184 L CA -0.583 54.285 54.840 0.045 0.000 0.824 184 L CB 1.527 43.678 42.059 0.153 0.000 1.221 184 L HN 0.659 nan 8.230 nan 0.000 0.418 185 L N 4.281 125.451 121.223 -0.089 0.000 2.318 185 L HA 0.476 4.816 4.340 0.000 0.000 0.277 185 L C -1.248 175.441 176.870 -0.302 0.000 1.008 185 L CA -0.291 54.469 54.840 -0.134 0.000 0.846 185 L CB 1.151 43.165 42.059 -0.076 0.000 1.220 185 L HN 0.681 nan 8.230 nan 0.000 0.423 186 c N 4.159 122.411 118.600 -0.579 0.000 2.319 186 c HA 0.416 4.986 4.570 0.000 0.000 0.323 186 c C 0.410 174.203 174.090 -0.496 0.000 1.277 186 c CA -0.849 55.061 56.329 -0.698 0.000 1.517 186 c CB 1.227 42.926 42.510 -1.352 0.000 2.206 186 c HN 0.742 nan 8.230 nan 0.000 0.486 187 R N 2.777 123.077 120.500 -0.334 0.000 2.216 187 R HA 0.484 4.824 4.340 0.000 0.000 0.332 187 R C -0.482 175.594 176.300 -0.373 0.000 1.056 187 R CA -0.125 55.807 56.100 -0.281 0.000 0.901 187 R CB 0.506 30.694 30.300 -0.188 0.000 1.039 187 R HN 0.660 nan 8.270 nan 0.000 0.456 188 V N 3.330 122.970 119.914 -0.456 0.000 2.775 188 V HA 0.504 4.624 4.120 0.000 0.000 0.299 188 V C -0.031 175.698 176.094 -0.609 0.000 1.062 188 V CA 0.194 62.045 62.300 -0.748 0.000 1.063 188 V CB 1.466 32.687 31.823 -1.002 0.000 0.994 188 V HN 0.948 nan 8.190 nan 0.000 0.483 189 A N 3.344 125.789 122.820 -0.626 0.000 2.466 189 A HA 0.583 4.903 4.320 0.000 0.000 0.284 189 A C -0.388 177.154 177.584 -0.070 0.000 1.049 189 A CA -0.357 51.466 52.037 -0.357 0.000 0.760 189 A CB 1.579 20.249 19.000 -0.549 0.000 1.274 189 A HN 0.753 nan 8.150 nan 0.000 0.412 190 S N 1.269 116.999 115.700 0.049 0.000 2.565 190 S HA 0.450 4.920 4.470 0.000 0.000 0.276 190 S C 1.345 175.982 174.600 0.063 0.000 1.326 190 S CA 0.447 58.706 58.200 0.100 0.000 1.045 190 S CB 0.831 64.059 63.200 0.046 0.000 0.918 190 S HN 1.515 nan 8.310 nan 0.000 0.505 191 G N 3.037 111.876 108.800 0.064 0.000 3.042 191 G HA2 0.303 4.263 3.960 0.000 0.000 0.212 191 G HA3 0.303 4.263 3.960 0.000 0.000 0.212 191 G C -0.186 174.748 174.900 0.056 0.000 1.166 191 G CA 0.012 45.161 45.100 0.081 0.000 0.767 191 G HN 0.608 nan 8.290 nan 0.000 0.546 192 V N 0.354 120.280 119.914 0.020 0.000 2.680 192 V HA 0.279 4.399 4.120 0.000 0.000 0.309 192 V C -0.892 175.207 176.094 0.008 0.000 1.052 192 V CA -1.190 61.120 62.300 0.017 0.000 0.908 192 V CB 2.215 34.032 31.823 -0.010 0.000 1.001 192 V HN 0.053 nan 8.190 nan 0.000 0.431 193 D N 3.437 123.849 120.400 0.020 0.000 2.498 193 D HA 0.171 4.811 4.640 0.000 0.000 0.229 193 D C 1.282 177.583 176.300 0.001 0.000 1.188 193 D CA 0.130 54.138 54.000 0.012 0.000 1.028 193 D CB 0.421 41.231 40.800 0.018 0.000 1.087 193 D HN 0.510 nan 8.370 nan 0.000 0.510 194 L N 2.257 123.483 121.223 0.005 0.000 2.051 194 L HA -0.282 4.058 4.340 0.000 0.000 0.214 194 L C 2.460 179.355 176.870 0.041 0.000 1.076 194 L CA 1.571 56.432 54.840 0.035 0.000 0.758 194 L CB -0.565 41.506 42.059 0.020 0.000 0.890 194 L HN 0.349 nan 8.230 nan 0.000 0.433 195 A N -0.827 122.003 122.820 0.016 0.000 1.972 195 A HA -0.173 4.148 4.320 0.000 0.000 0.219 195 A C 2.042 179.613 177.584 -0.020 0.000 1.169 195 A CA 1.311 53.354 52.037 0.010 0.000 0.635 195 A CB -0.226 18.782 19.000 0.014 0.000 0.810 195 A HN 0.477 nan 8.150 nan 0.000 0.446 196 Q N -0.013 119.741 119.800 -0.076 0.000 2.246 196 Q HA 0.123 4.463 4.340 0.000 0.000 0.202 196 Q C -0.470 175.333 176.000 -0.328 0.000 0.883 196 Q CA 0.277 55.930 55.803 -0.251 0.000 0.952 196 Q CB 0.271 28.807 28.738 -0.338 0.000 1.078 196 Q HN 0.490 nan 8.270 nan 0.000 0.493 197 T N 0.393 114.886 114.554 -0.103 0.000 2.888 197 T HA 0.619 4.969 4.350 0.000 0.000 0.284 197 T C -0.418 174.284 174.700 0.002 0.000 1.017 197 T CA -0.450 61.638 62.100 -0.020 0.000 1.022 197 T CB 2.221 71.147 68.868 0.095 0.000 1.013 197 T HN -0.198 nan 8.240 nan 0.000 0.465 198 V N 3.218 123.129 119.914 -0.005 0.000 2.777 198 V HA 0.392 4.513 4.120 0.000 0.000 0.306 198 V C -0.986 175.076 176.094 -0.053 0.000 1.112 198 V CA -0.970 61.255 62.300 -0.125 0.000 0.917 198 V CB 2.102 33.734 31.823 -0.318 0.000 1.018 198 V HN 0.736 nan 8.190 nan 0.000 0.426 199 I N 4.987 125.510 120.570 -0.078 0.000 2.297 199 I HA 0.324 4.494 4.170 0.000 0.000 0.291 199 I C -0.205 175.995 176.117 0.139 0.000 1.033 199 I CA -0.313 61.019 61.300 0.052 0.000 1.253 199 I CB 1.145 39.154 38.000 0.015 0.000 1.396 199 I HN 0.439 nan 8.210 nan 0.000 0.476 200 L N 7.690 129.067 121.223 0.256 0.000 2.276 200 L HA 0.401 4.741 4.340 0.000 0.000 0.286 200 L C -0.037 177.114 176.870 0.467 0.000 1.061 200 L CA 0.352 55.431 54.840 0.399 0.000 0.807 200 L CB 0.693 43.045 42.059 0.489 0.000 1.177 200 L HN 0.599 nan 8.230 nan 0.000 0.429 201 E N 4.260 124.724 120.200 0.439 0.000 2.272 201 E HA 0.515 4.865 4.350 0.000 0.000 0.269 201 E C -1.425 175.396 176.600 0.369 0.000 0.877 201 E CA -0.684 55.935 56.400 0.365 0.000 0.755 201 E CB 1.544 31.408 29.700 0.274 0.000 1.192 201 E HN 0.610 nan 8.360 nan 0.000 0.422 202 L N 2.107 123.532 121.223 0.337 0.000 2.335 202 L HA 0.493 4.833 4.340 0.000 0.000 0.268 202 L C -0.034 176.955 176.870 0.198 0.000 1.016 202 L CA -1.058 53.954 54.840 0.288 0.000 0.805 202 L CB 1.034 43.287 42.059 0.323 0.000 1.311 202 L HN 0.531 nan 8.230 nan 0.000 0.456 211 T N -1.904 112.290 114.554 -0.600 0.000 2.985 211 T HA 0.640 4.990 4.350 0.000 0.000 0.254 211 T C 0.558 174.993 174.700 -0.442 0.000 1.021 211 T CA 0.417 62.288 62.100 -0.381 0.000 0.957 211 T CB 0.614 69.407 68.868 -0.126 0.000 1.047 211 T HN 0.536 nan 8.240 nan 0.000 0.511 212 A N 0.462 122.819 122.820 -0.771 0.000 2.449 212 A HA 0.681 5.002 4.320 0.000 0.000 0.302 212 A C -1.469 175.840 177.584 -0.459 0.000 1.048 212 A CA -1.026 50.810 52.037 -0.335 0.000 0.708 212 A CB 1.592 20.453 19.000 -0.232 0.000 1.274 212 A HN 0.427 nan 8.150 nan 0.000 0.410 213 W N 0.212 121.516 121.300 0.007 0.000 3.031 213 W HA 0.436 5.096 4.660 0.000 0.000 0.337 213 W C -0.343 176.184 176.519 0.014 0.000 1.187 213 W CA -0.516 56.824 57.345 -0.008 0.000 1.166 213 W CB 2.120 31.579 29.460 -0.001 0.000 1.437 213 W HN 0.769 nan 8.180 nan 0.000 0.551 214 Q N 2.501 122.453 119.800 0.253 0.000 2.465 214 Q HA 0.352 4.692 4.340 0.000 0.000 0.237 214 Q C -0.310 175.771 176.000 0.136 0.000 1.051 214 Q CA -0.168 55.741 55.803 0.177 0.000 0.874 214 Q CB 1.022 29.851 28.738 0.151 0.000 1.207 214 Q HN 0.398 nan 8.270 nan 0.000 0.508 215 V N -0.122 119.869 119.914 0.127 0.000 3.096 215 V HA 0.493 4.613 4.120 0.000 0.000 0.319 215 V C -0.369 175.819 176.094 0.157 0.000 1.103 215 V CA -0.952 61.396 62.300 0.079 0.000 1.016 215 V CB 1.725 33.615 31.823 0.111 0.000 1.090 215 V HN 0.691 nan 8.190 nan 0.000 0.449 216 H N 1.140 120.278 119.070 0.114 0.000 2.610 216 H HA 0.369 4.925 4.556 0.000 0.000 0.336 216 H C 1.214 176.712 175.328 0.283 0.000 1.087 216 H CA 0.647 56.799 56.048 0.173 0.000 1.405 216 H CB 1.478 31.325 29.762 0.141 0.000 1.460 216 H HN 0.897 nan 8.280 nan 0.000 0.538 217 R N 2.811 123.428 120.500 0.194 0.000 2.113 217 R HA -0.177 4.164 4.340 0.000 0.000 0.244 217 R C 0.870 177.440 176.300 0.451 0.000 1.142 217 R CA 2.292 58.563 56.100 0.285 0.000 0.953 217 R CB 0.085 30.453 30.300 0.113 0.000 0.860 217 R HN 0.663 nan 8.270 nan 0.000 0.438 218 D N -0.959 119.795 120.400 0.589 0.000 2.178 218 D HA -0.190 4.450 4.640 0.000 0.000 0.202 218 D C 1.420 177.898 176.300 0.296 0.000 0.974 218 D CA 1.040 55.242 54.000 0.337 0.000 0.841 218 D CB -0.344 40.577 40.800 0.201 0.000 0.953 218 D HN 0.416 nan 8.370 nan 0.000 0.478 219 W N 0.649 122.061 121.300 0.185 0.000 2.407 219 W HA -0.162 4.498 4.660 0.000 0.000 0.305 219 W C 2.122 178.718 176.519 0.128 0.000 1.196 219 W CA 0.834 58.244 57.345 0.108 0.000 1.311 219 W CB -0.659 28.871 29.460 0.117 0.000 1.135 219 W HN -0.105 nan 8.180 nan 0.000 0.514 220 F N 1.807 121.987 119.950 0.385 0.000 2.126 220 F HA -0.252 4.275 4.527 0.000 0.000 0.299 220 F C 1.927 177.779 175.800 0.086 0.000 1.096 220 F CA 2.658 60.791 58.000 0.221 0.000 1.255 220 F CB -0.977 38.231 39.000 0.347 0.000 0.997 220 F HN -0.081 nan 8.300 nan 0.000 0.479 221 N N -0.438 118.362 118.700 0.166 0.000 2.309 221 N HA -0.158 4.582 4.740 0.000 0.000 0.182 221 N C 0.464 175.885 175.510 -0.148 0.000 1.018 221 N CA 1.034 54.087 53.050 0.004 0.000 0.876 221 N CB -0.091 38.446 38.487 0.084 0.000 0.972 221 N HN 0.255 nan 8.380 nan 0.000 0.434 222 D N 0.556 120.836 120.400 -0.199 0.000 2.358 222 D HA 0.103 4.743 4.640 0.000 0.000 0.224 222 D C -0.100 175.961 176.300 -0.399 0.000 1.123 222 D CA 0.057 53.908 54.000 -0.247 0.000 0.833 222 D CB 0.150 40.841 40.800 -0.183 0.000 0.946 222 D HN 0.231 nan 8.370 nan 0.000 0.505 223 L N 1.243 122.100 121.223 -0.610 0.000 2.462 223 L HA 0.115 4.455 4.340 0.000 0.000 0.272 223 L C 0.977 177.526 176.870 -0.536 0.000 1.166 223 L CA -0.363 53.996 54.840 -0.802 0.000 0.880 223 L CB 0.660 41.912 42.059 -1.346 0.000 1.142 223 L HN -0.048 nan 8.230 nan 0.000 0.473 224 A N 7.142 129.737 122.820 -0.375 0.000 3.077 224 A HA 0.497 4.817 4.320 0.000 0.000 0.255 224 A C -0.075 177.428 177.584 -0.136 0.000 1.728 224 A CA -0.046 51.874 52.037 -0.194 0.000 1.383 224 A CB -0.694 18.215 19.000 -0.152 0.000 1.097 224 A HN 0.620 nan 8.150 nan 0.000 0.634 225 L N -0.151 121.022 121.223 -0.082 0.000 2.327 225 L HA 0.478 4.819 4.340 0.000 0.000 0.258 225 L C -2.655 174.418 176.870 0.338 0.000 1.024 225 L CA -2.684 52.188 54.840 0.053 0.000 0.825 225 L CB 2.507 44.539 42.059 -0.046 0.000 1.386 225 L HN 0.070 nan 8.230 nan 0.000 0.417 226 P HA 0.047 nan 4.420 nan 0.000 0.269 226 P C -1.411 176.255 177.300 0.609 0.000 1.209 226 P CA -0.009 63.268 63.100 0.295 0.000 0.776 226 P CB 0.380 32.093 31.700 0.021 0.000 0.876 227 W N 1.357 122.938 121.300 0.469 0.000 3.042 227 W HA 0.696 5.356 4.660 0.000 0.000 0.342 227 W C -1.456 175.120 176.519 0.095 0.000 1.240 227 W CA -0.965 56.588 57.345 0.346 0.000 1.166 227 W CB 1.075 30.480 29.460 -0.091 0.000 1.469 227 W HN 0.464 nan 8.180 nan 0.000 0.579 228 K N 0.073 120.411 120.400 -0.103 0.000 2.711 228 K HA 0.398 4.718 4.320 0.000 0.000 0.294 228 K C -1.877 174.683 176.600 -0.066 0.000 1.037 228 K CA -0.823 55.191 56.287 -0.456 0.000 0.858 228 K CB 1.948 33.885 32.500 -0.938 0.000 1.521 228 K HN 0.680 nan 8.250 nan 0.000 0.386 229 H N 0.255 119.222 119.070 -0.171 0.000 2.508 229 H HA 0.128 4.684 4.556 0.000 0.000 0.344 229 H C -0.336 174.891 175.328 -0.167 0.000 1.192 229 H CA -0.900 55.090 56.048 -0.096 0.000 1.290 229 H CB 1.495 31.233 29.762 -0.040 0.000 1.571 229 H HN 0.682 nan 8.280 nan 0.000 0.555 230 E N 0.343 120.544 120.200 0.002 0.000 2.415 230 E HA 0.211 4.561 4.350 0.000 0.000 0.262 230 E C 0.697 177.268 176.600 -0.049 0.000 1.038 230 E CA 0.232 56.601 56.400 -0.052 0.000 0.921 230 E CB 0.691 30.361 29.700 -0.050 0.000 0.950 230 E HN 0.881 nan 8.360 nan 0.000 0.438 231 G N 1.955 110.714 108.800 -0.068 0.000 2.358 231 G HA2 -0.335 3.625 3.960 0.000 0.000 0.224 231 G HA3 -0.335 3.625 3.960 0.000 0.000 0.224 231 G C 0.456 175.300 174.900 -0.094 0.000 1.073 231 G CA -0.057 45.006 45.100 -0.061 0.000 0.635 231 G HN 1.130 nan 8.290 nan 0.000 0.509 232 A N 0.405 123.144 122.820 -0.136 0.000 2.462 232 A HA 0.634 4.954 4.320 0.000 0.000 0.243 232 A C 1.110 178.546 177.584 -0.246 0.000 1.076 232 A CA 1.453 53.371 52.037 -0.199 0.000 0.773 232 A CB 0.728 19.561 19.000 -0.278 0.000 1.010 232 A HN 0.611 nan 8.150 nan 0.000 0.493 233 Q N 0.955 120.631 119.800 -0.206 0.000 2.324 233 Q HA -0.006 4.335 4.340 0.000 0.000 0.207 233 Q C -0.059 175.805 176.000 -0.227 0.000 0.928 233 Q CA 0.309 56.008 55.803 -0.174 0.000 0.890 233 Q CB 0.091 28.775 28.738 -0.089 0.000 1.001 233 Q HN 0.874 nan 8.270 nan 0.000 0.517 234 N N -0.606 117.947 118.700 -0.245 0.000 2.482 234 N HA 0.154 4.894 4.740 0.000 0.000 0.279 234 N C -1.304 173.958 175.510 -0.413 0.000 1.182 234 N CA -0.117 52.813 53.050 -0.200 0.000 0.969 234 N CB 0.420 38.843 38.487 -0.107 0.000 1.201 234 N HN 0.078 nan 8.380 nan 0.000 0.523 235 W N 0.050 121.246 121.300 -0.173 0.000 2.516 235 W HA 0.401 5.061 4.660 0.000 0.000 0.343 235 W C 0.322 176.630 176.519 -0.350 0.000 1.094 235 W CA -0.590 56.603 57.345 -0.253 0.000 1.250 235 W CB 0.683 30.047 29.460 -0.159 0.000 1.308 235 W HN 0.176 nan 8.180 nan 0.000 0.588 236 N N 1.385 119.852 118.700 -0.389 0.000 2.456 236 N HA 0.148 4.888 4.740 0.000 0.000 0.296 236 N C -0.527 174.836 175.510 -0.244 0.000 1.102 236 N CA -0.587 52.141 53.050 -0.536 0.000 0.924 236 N CB 0.980 38.686 38.487 -1.301 0.000 1.186 236 N HN 0.509 nan 8.380 nan 0.000 0.492 237 N N -0.268 118.401 118.700 -0.052 0.000 2.727 237 N HA -0.225 4.515 4.740 0.000 0.000 0.249 237 N C 0.567 176.118 175.510 0.069 0.000 1.048 237 N CA 0.665 53.761 53.050 0.077 0.000 0.714 237 N CB -0.895 37.727 38.487 0.226 0.000 0.959 237 N HN 0.706 nan 8.380 nan 0.000 0.544 238 A N 0.730 123.574 122.820 0.040 0.000 2.067 238 A HA -0.193 4.128 4.320 0.000 0.000 0.219 238 A C 2.033 179.620 177.584 0.004 0.000 1.158 238 A CA 1.501 53.550 52.037 0.019 0.000 0.661 238 A CB -0.185 18.830 19.000 0.025 0.000 0.801 238 A HN 0.575 nan 8.150 nan 0.000 0.452 239 E N 0.826 121.043 120.200 0.028 0.000 2.515 239 E HA -0.170 4.180 4.350 0.000 0.000 0.201 239 E C 1.367 177.975 176.600 0.013 0.000 1.071 239 E CA 0.632 57.047 56.400 0.026 0.000 0.880 239 E CB -0.540 29.196 29.700 0.060 0.000 0.828 239 E HN 0.668 nan 8.360 nan 0.000 0.540 240 R N 0.020 120.530 120.500 0.017 0.000 2.276 240 R HA 0.196 4.536 4.340 0.000 0.000 0.203 240 R C 1.606 177.893 176.300 -0.022 0.000 1.017 240 R CA 0.581 56.685 56.100 0.007 0.000 1.010 240 R CB 0.133 30.451 30.300 0.029 0.000 0.900 240 R HN 0.213 nan 8.270 nan 0.000 0.469 241 L N -0.709 120.493 121.223 -0.034 0.000 3.174 241 L HA 0.246 4.586 4.340 0.000 0.000 0.283 241 L C -0.596 176.239 176.870 -0.058 0.000 1.187 241 L CA -0.104 54.707 54.840 -0.048 0.000 1.018 241 L CB 1.641 43.664 42.059 -0.060 0.000 1.433 241 L HN -0.184 nan 8.230 nan 0.000 0.593 242 V N 0.664 120.534 119.914 -0.073 0.000 2.409 242 V HA 0.357 4.478 4.120 0.000 0.000 0.290 242 V C -0.435 175.566 176.094 -0.155 0.000 1.017 242 V CA -0.526 61.691 62.300 -0.139 0.000 0.841 242 V CB 1.885 33.602 31.823 -0.177 0.000 1.003 242 V HN 0.130 nan 8.190 nan 0.000 0.426 243 E N 3.226 123.343 120.200 -0.138 0.000 2.244 243 E HA 0.647 4.998 4.350 0.000 0.000 0.266 243 E C -1.509 175.025 176.600 -0.110 0.000 0.914 243 E CA -0.671 55.701 56.400 -0.048 0.000 0.794 243 E CB 2.717 32.442 29.700 0.042 0.000 1.210 243 E HN 0.470 nan 8.360 nan 0.000 0.414 244 F N 0.166 120.189 119.950 0.122 0.000 2.470 244 F HA 0.496 5.023 4.527 0.000 0.000 0.329 244 F C 1.001 176.903 175.800 0.169 0.000 1.072 244 F CA -0.305 57.752 58.000 0.094 0.000 0.989 244 F CB 1.608 40.617 39.000 0.016 0.000 1.193 244 F HN 0.467 nan 8.300 nan 0.000 0.481 245 G N 0.103 109.112 108.800 0.348 0.000 2.557 245 G HA2 0.599 4.559 3.960 0.000 0.000 0.302 245 G HA3 0.599 4.559 3.960 0.000 0.000 0.302 245 G C -1.033 173.927 174.900 0.099 0.000 1.311 245 G CA -0.748 44.542 45.100 0.316 0.000 1.030 245 G HN 0.856 nan 8.290 nan 0.000 0.509 246 A N 0.608 123.434 122.820 0.010 0.000 2.407 246 A HA 0.596 4.916 4.320 0.000 0.000 0.248 246 A C -1.791 175.566 177.584 -0.378 0.000 1.082 246 A CA -0.851 51.114 52.037 -0.120 0.000 0.785 246 A CB 0.068 19.025 19.000 -0.071 0.000 1.020 246 A HN 0.498 nan 8.150 nan 0.000 0.489 247 P HA 0.246 nan 4.420 nan 0.000 0.277 247 P C -1.116 175.944 177.300 -0.400 0.000 1.240 247 P CA 0.063 62.972 63.100 -0.319 0.000 0.798 247 P CB 0.630 32.237 31.700 -0.155 0.000 0.979 248 H N 1.477 120.537 119.070 -0.016 0.000 2.716 248 H HA 0.377 4.933 4.556 0.000 0.000 0.260 248 H C 1.249 176.553 175.328 -0.040 0.000 1.280 248 H CA 0.130 56.163 56.048 -0.023 0.000 1.506 248 H CB 0.809 30.560 29.762 -0.018 0.000 1.514 248 H HN 0.656 nan 8.280 nan 0.000 0.502 249 A N 2.505 125.348 122.820 0.038 0.000 3.941 249 A HA -0.371 3.949 4.320 0.000 0.000 0.355 249 A C 1.391 178.959 177.584 -0.026 0.000 1.675 249 A CA 3.071 55.099 52.037 -0.015 0.000 0.874 249 A CB -1.688 17.296 19.000 -0.027 0.000 1.486 249 A HN 0.885 nan 8.150 nan 0.000 0.583 250 V N -4.539 115.364 119.914 -0.018 0.000 3.085 250 V HA 0.675 4.795 4.120 0.000 0.000 0.345 250 V C -0.038 176.050 176.094 -0.009 0.000 1.397 250 V CA 0.398 62.682 62.300 -0.027 0.000 1.165 250 V CB 0.442 32.236 31.823 -0.047 0.000 1.153 250 V HN 0.563 nan 8.190 nan 0.000 0.495 251 K N 1.309 121.720 120.400 0.018 0.000 2.508 251 K HA 0.740 5.060 4.320 0.000 0.000 0.260 251 K C -1.460 175.145 176.600 0.009 0.000 0.949 251 K CA -0.521 55.787 56.287 0.035 0.000 0.834 251 K CB 2.840 35.388 32.500 0.079 0.000 1.365 251 K HN 0.394 nan 8.250 nan 0.000 0.437 252 M N 1.982 121.585 119.600 0.006 0.000 2.238 252 M HA 0.270 4.750 4.480 0.000 0.000 0.278 252 M C -1.550 174.767 176.300 0.028 0.000 1.040 252 M CA -0.456 54.828 55.300 -0.026 0.000 0.969 252 M CB 1.488 34.069 32.600 -0.032 0.000 1.694 252 M HN 0.377 nan 8.290 nan 0.000 0.472 253 D N 3.146 123.537 120.400 -0.016 0.000 2.341 253 D HA 0.395 5.035 4.640 0.000 0.000 0.245 253 D C -0.671 175.506 176.300 -0.204 0.000 1.106 253 D CA 0.021 53.938 54.000 -0.138 0.000 0.905 253 D CB 1.666 42.319 40.800 -0.246 0.000 1.202 253 D HN 0.358 nan 8.370 nan 0.000 0.426 254 V N 1.845 121.533 119.914 -0.376 0.000 2.680 254 V HA 0.298 4.418 4.120 0.000 0.000 0.309 254 V C -0.987 174.762 176.094 -0.574 0.000 1.052 254 V CA -0.788 61.238 62.300 -0.457 0.000 0.908 254 V CB 1.386 32.978 31.823 -0.385 0.000 1.001 254 V HN 0.378 nan 8.190 nan 0.000 0.431 255 Y N 2.355 122.528 120.300 -0.211 0.000 2.393 255 Y HA 0.470 5.020 4.550 0.000 0.000 0.341 255 Y C 0.360 176.174 175.900 -0.144 0.000 0.988 255 Y CA -0.776 57.244 58.100 -0.133 0.000 1.078 255 Y CB 1.582 39.985 38.460 -0.095 0.000 1.203 255 Y HN 0.565 nan 8.280 nan 0.000 0.453 256 N N 3.769 122.501 118.700 0.053 0.000 2.457 256 N HA 0.188 4.928 4.740 0.000 0.000 0.250 256 N C 0.175 175.703 175.510 0.030 0.000 0.982 256 N CA -0.141 52.918 53.050 0.015 0.000 0.941 256 N CB 0.946 39.448 38.487 0.024 0.000 1.120 256 N HN 0.831 nan 8.380 nan 0.000 0.505 257 L N 2.545 123.769 121.223 0.000 0.000 2.633 257 L HA 0.093 4.434 4.340 0.000 0.000 0.235 257 L C 1.354 178.194 176.870 -0.050 0.000 1.163 257 L CA 0.367 55.192 54.840 -0.025 0.000 0.859 257 L CB -1.388 40.646 42.059 -0.042 0.000 0.973 257 L HN 0.780 nan 8.230 nan 0.000 0.451 258 G N 0.452 109.223 108.800 -0.049 0.000 2.828 258 G HA2 -0.255 3.705 3.960 0.000 0.000 0.463 258 G HA3 -0.255 3.705 3.960 0.000 0.000 0.463 258 G C -0.555 174.173 174.900 -0.286 0.000 1.394 258 G CA -0.468 44.534 45.100 -0.163 0.000 0.862 258 G HN 0.232 nan 8.290 nan 0.000 0.540 259 D N 0.142 120.209 120.400 -0.555 0.000 2.390 259 D HA 0.318 4.958 4.640 0.000 0.000 0.249 259 D C 1.357 177.538 176.300 -0.198 0.000 1.144 259 D CA -0.096 53.623 54.000 -0.468 0.000 0.880 259 D CB 0.867 41.366 40.800 -0.502 0.000 1.182 259 D HN 0.320 nan 8.370 nan 0.000 0.451 260 Q N 2.255 121.985 119.800 -0.116 0.000 2.282 260 Q HA 0.037 4.377 4.340 0.000 0.000 0.206 260 Q C 1.581 177.548 176.000 -0.056 0.000 0.878 260 Q CA 0.129 55.882 55.803 -0.084 0.000 0.944 260 Q CB 0.231 28.919 28.738 -0.083 0.000 1.100 260 Q HN 0.521 nan 8.270 nan 0.000 0.509 261 T N 0.464 114.996 114.554 -0.036 0.000 2.699 261 T HA -0.174 4.176 4.350 0.000 0.000 0.268 261 T C 1.781 176.475 174.700 -0.009 0.000 1.036 261 T CA 1.699 63.798 62.100 -0.002 0.000 1.147 261 T CB -0.308 68.576 68.868 0.027 0.000 0.862 261 T HN 0.551 nan 8.240 nan 0.000 0.446 262 G N 1.110 109.897 108.800 -0.022 0.000 2.459 262 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 262 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 262 G C 1.708 176.595 174.900 -0.022 0.000 1.183 262 G CA 1.039 46.129 45.100 -0.017 0.000 0.776 262 G HN 0.455 nan 8.290 nan 0.000 0.552 263 V N 0.748 120.642 119.914 -0.035 0.000 2.392 263 V HA -0.154 3.966 4.120 0.000 0.000 0.249 263 V C 2.687 178.765 176.094 -0.026 0.000 1.059 263 V CA 1.674 63.954 62.300 -0.034 0.000 1.051 263 V CB -0.530 31.262 31.823 -0.051 0.000 0.658 263 V HN 0.336 nan 8.190 nan 0.000 0.455 264 L N -0.407 120.796 121.223 -0.034 0.000 2.027 264 L HA -0.087 4.253 4.340 0.000 0.000 0.206 264 L C 2.204 179.029 176.870 -0.075 0.000 1.074 264 L CA 1.809 56.632 54.840 -0.029 0.000 0.745 264 L CB -0.485 41.552 42.059 -0.038 0.000 0.898 264 L HN 0.183 nan 8.230 nan 0.000 0.433 265 L N -0.463 120.715 121.223 -0.074 0.000 2.131 265 L HA -0.240 4.100 4.340 0.000 0.000 0.210 265 L C 2.623 179.457 176.870 -0.059 0.000 1.092 265 L CA 1.541 56.329 54.840 -0.087 0.000 0.759 265 L CB -0.628 41.441 42.059 0.016 0.000 0.903 265 L HN 0.371 nan 8.230 nan 0.000 0.435 266 K N 0.491 120.874 120.400 -0.029 0.000 2.057 266 K HA -0.162 4.158 4.320 0.000 0.000 0.206 266 K C 2.121 178.707 176.600 -0.023 0.000 1.050 266 K CA 1.314 57.593 56.287 -0.014 0.000 0.935 266 K CB -0.042 32.454 32.500 -0.007 0.000 0.715 266 K HN 0.254 nan 8.250 nan 0.000 0.439 267 A N 0.888 123.701 122.820 -0.012 0.000 2.015 267 A HA -0.046 4.274 4.320 0.000 0.000 0.219 267 A C 1.895 179.416 177.584 -0.106 0.000 1.163 267 A CA 0.933 52.983 52.037 0.020 0.000 0.646 267 A CB -0.333 18.783 19.000 0.193 0.000 0.806 267 A HN 0.321 nan 8.150 nan 0.000 0.448 268 L N -0.268 120.826 121.223 -0.215 0.000 2.554 268 L HA 0.116 4.456 4.340 0.000 0.000 0.226 268 L C 1.401 178.151 176.870 -0.200 0.000 1.137 268 L CA -0.116 54.473 54.840 -0.417 0.000 0.863 268 L CB -0.410 41.093 42.059 -0.926 0.000 0.985 268 L HN 0.375 nan 8.230 nan 0.000 0.451 269 A N 0.381 123.150 122.820 -0.084 0.000 2.561 269 A HA 0.317 4.637 4.320 0.000 0.000 0.251 269 A C 1.469 179.058 177.584 0.007 0.000 1.062 269 A CA 0.861 52.900 52.037 0.004 0.000 0.761 269 A CB -0.469 18.534 19.000 0.005 0.000 0.986 269 A HN 0.606 nan 8.150 nan 0.000 0.510 270 G N 1.444 110.279 108.800 0.059 0.000 2.225 270 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 270 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 270 G C 0.344 175.280 174.900 0.060 0.000 0.988 270 G CA 0.090 45.222 45.100 0.053 0.000 0.625 270 G HN 1.434 nan 8.290 nan 0.000 0.527 271 V N 3.923 123.871 119.914 0.056 0.000 2.637 271 V HA 0.381 4.501 4.120 0.000 0.000 0.296 271 V C -0.935 175.275 176.094 0.193 0.000 1.046 271 V CA -0.836 61.504 62.300 0.065 0.000 1.066 271 V CB 1.058 32.849 31.823 -0.053 0.000 0.968 271 V HN 0.320 nan 8.190 nan 0.000 0.483 272 P HA 0.074 nan 4.420 nan 0.000 0.264 272 P C -0.311 177.056 177.300 0.112 0.000 1.193 272 P CA 0.233 63.414 63.100 0.134 0.000 0.763 272 P CB 0.727 32.508 31.700 0.136 0.000 0.810 273 V N 0.969 120.859 119.914 -0.040 0.000 2.953 273 V HA 0.656 4.777 4.120 0.000 0.000 0.304 273 V C 0.188 176.035 176.094 -0.412 0.000 1.073 273 V CA -0.870 61.250 62.300 -0.300 0.000 1.064 273 V CB 0.553 32.099 31.823 -0.463 0.000 1.047 273 V HN 0.687 nan 8.190 nan 0.000 0.478 274 A N 2.922 125.508 122.820 -0.391 0.000 2.309 274 A HA 0.583 4.904 4.320 0.000 0.000 0.298 274 A C -0.067 177.240 177.584 -0.461 0.000 1.165 274 A CA -0.596 51.269 52.037 -0.288 0.000 0.821 274 A CB 0.108 19.044 19.000 -0.107 0.000 1.102 274 A HN 1.019 nan 8.150 nan 0.000 0.500 275 H N 3.026 122.072 119.070 -0.039 0.000 2.690 275 H HA 0.322 4.878 4.556 0.000 0.000 0.280 275 H C -0.727 174.552 175.328 -0.082 0.000 1.138 275 H CA 0.024 56.042 56.048 -0.050 0.000 1.241 275 H CB 0.369 30.140 29.762 0.015 0.000 1.394 275 H HN 0.482 nan 8.280 nan 0.000 0.489 276 I N 3.120 123.589 120.570 -0.168 0.000 2.331 276 I HA 0.105 4.275 4.170 0.000 0.000 0.292 276 I C 0.303 176.318 176.117 -0.170 0.000 0.998 276 I CA -0.460 60.627 61.300 -0.355 0.000 1.267 276 I CB 1.183 38.785 38.000 -0.664 0.000 1.386 276 I HN 0.527 nan 8.210 nan 0.000 0.476 277 E N 5.825 125.947 120.200 -0.131 0.000 2.267 277 E HA 0.612 4.962 4.350 0.000 0.000 0.248 277 E C 0.381 176.922 176.600 -0.099 0.000 0.899 277 E CA -0.643 55.724 56.400 -0.054 0.000 0.764 277 E CB 1.309 31.057 29.700 0.081 0.000 1.227 277 E HN 0.819 nan 8.360 nan 0.000 0.421 278 G N 3.620 112.367 108.800 -0.088 0.000 2.595 278 G HA2 -0.453 3.507 3.960 0.000 0.000 0.297 278 G HA3 -0.453 3.507 3.960 0.000 0.000 0.297 278 G C 1.006 175.872 174.900 -0.057 0.000 1.181 278 G CA 0.797 45.859 45.100 -0.064 0.000 0.963 278 G HN 1.018 nan 8.290 nan 0.000 0.541 279 T N -1.069 113.467 114.554 -0.030 0.000 3.023 279 T HA 0.445 4.795 4.350 0.000 0.000 0.253 279 T C 0.795 175.557 174.700 0.104 0.000 1.038 279 T CA 0.967 63.101 62.100 0.055 0.000 0.962 279 T CB 0.303 69.203 68.868 0.053 0.000 1.018 279 T HN 0.575 nan 8.240 nan 0.000 0.521 280 K N 1.726 122.087 120.400 -0.066 0.000 2.297 280 K HA 0.302 4.622 4.320 0.000 0.000 0.286 280 K C -1.384 175.119 176.600 -0.163 0.000 1.053 280 K CA -0.517 55.671 56.287 -0.165 0.000 0.940 280 K CB 0.496 32.609 32.500 -0.644 0.000 1.019 280 K HN 0.210 nan 8.250 nan 0.000 0.475 281 Y N 3.320 123.539 120.300 -0.135 0.000 2.504 281 Y HA 0.115 4.665 4.550 0.000 0.000 0.339 281 Y C 0.492 176.419 175.900 0.045 0.000 0.974 281 Y CA -0.603 57.483 58.100 -0.025 0.000 1.232 281 Y CB 0.279 38.772 38.460 0.056 0.000 1.108 281 Y HN 0.451 nan 8.280 nan 0.000 0.509 282 H N 3.854 123.061 119.070 0.229 0.000 2.562 282 H HA 0.328 4.884 4.556 0.000 0.000 0.352 282 H C -0.260 175.147 175.328 0.130 0.000 1.125 282 H CA -0.162 55.992 56.048 0.176 0.000 1.379 282 H CB 1.300 31.117 29.762 0.091 0.000 1.464 282 H HN 0.536 nan 8.280 nan 0.000 0.563 283 L N 2.559 123.873 121.223 0.151 0.000 2.325 283 L HA 0.233 4.573 4.340 0.000 0.000 0.278 283 L C 1.069 177.923 176.870 -0.026 0.000 1.023 283 L CA -0.672 54.169 54.840 0.002 0.000 0.811 283 L CB 1.309 43.265 42.059 -0.171 0.000 1.249 283 L HN 0.377 nan 8.230 nan 0.000 0.431 284 K N 1.176 121.521 120.400 -0.091 0.000 2.397 284 K HA 0.226 4.546 4.320 0.000 0.000 0.202 284 K C -0.240 176.075 176.600 -0.476 0.000 1.022 284 K CA 0.091 56.212 56.287 -0.278 0.000 1.141 284 K CB 0.812 33.120 32.500 -0.319 0.000 0.857 284 K HN 0.463 nan 8.250 nan 0.000 0.514 285 S N -0.565 114.978 115.700 -0.261 0.000 2.572 285 S HA 0.732 5.202 4.470 0.000 0.000 0.274 285 S C -0.747 173.850 174.600 -0.004 0.000 1.150 285 S CA -0.081 58.038 58.200 -0.135 0.000 0.944 285 S CB 1.522 64.691 63.200 -0.052 0.000 1.071 285 S HN 0.431 nan 8.310 nan 0.000 0.479 286 G N 3.230 112.085 108.800 0.091 0.000 2.352 286 G HA2 0.410 4.370 3.960 0.000 0.000 0.302 286 G HA3 0.410 4.370 3.960 0.000 0.000 0.302 286 G C -1.583 173.482 174.900 0.275 0.000 1.370 286 G CA -0.222 44.983 45.100 0.176 0.000 0.918 286 G HN 1.376 nan 8.290 nan 0.000 0.610 287 H N -2.733 116.425 119.070 0.147 0.000 2.918 287 H HA 0.796 5.352 4.556 0.000 0.000 0.303 287 H C -1.846 173.522 175.328 0.067 0.000 1.380 287 H CA -0.810 55.305 56.048 0.110 0.000 1.134 287 H CB 1.418 31.215 29.762 0.057 0.000 1.842 287 H HN 1.040 nan 8.280 nan 0.000 0.533 288 V N 1.292 121.239 119.914 0.056 0.000 2.686 288 V HA 0.394 4.514 4.120 0.000 0.000 0.306 288 V C -0.114 175.984 176.094 0.006 0.000 1.065 288 V CA -0.267 61.963 62.300 -0.117 0.000 0.894 288 V CB 1.692 33.454 31.823 -0.102 0.000 1.004 288 V HN 1.022 nan 8.190 nan 0.000 0.424 289 T N 1.952 116.472 114.554 -0.057 0.000 2.791 289 T HA 0.601 4.951 4.350 0.000 0.000 0.288 289 T C -0.471 174.163 174.700 -0.109 0.000 0.999 289 T CA -0.380 61.715 62.100 -0.007 0.000 0.952 289 T CB 0.595 69.493 68.868 0.050 0.000 0.938 289 T HN 0.698 nan 8.240 nan 0.000 0.444 290 c N 3.380 121.916 118.600 -0.107 0.000 2.454 290 c HA 0.723 5.293 4.570 0.000 0.000 0.336 290 c C 0.156 174.197 174.090 -0.081 0.000 1.189 290 c CA -0.898 55.341 56.329 -0.150 0.000 1.877 290 c CB 1.066 43.461 42.510 -0.191 0.000 2.348 290 c HN 1.013 nan 8.230 nan 0.000 0.508 291 E N 0.936 121.088 120.200 -0.081 0.000 2.145 291 E HA 0.577 4.927 4.350 0.000 0.000 0.270 291 E C -1.439 175.140 176.600 -0.036 0.000 0.906 291 E CA -0.194 56.184 56.400 -0.037 0.000 0.761 291 E CB 1.152 30.833 29.700 -0.031 0.000 1.116 291 E HN 0.546 nan 8.360 nan 0.000 0.408 292 V N 3.274 123.178 119.914 -0.016 0.000 2.435 292 V HA 0.575 4.696 4.120 0.000 0.000 0.290 292 V C 0.460 176.555 176.094 0.001 0.000 1.030 292 V CA -0.610 61.681 62.300 -0.015 0.000 0.881 292 V CB 1.725 33.532 31.823 -0.027 0.000 0.983 292 V HN 0.763 nan 8.190 nan 0.000 0.445 293 G N 4.748 113.551 108.800 0.006 0.000 2.437 293 G HA2 0.683 4.643 3.960 0.000 0.000 0.315 293 G HA3 0.683 4.643 3.960 0.000 0.000 0.315 293 G C -1.184 173.729 174.900 0.022 0.000 1.210 293 G CA -0.334 44.776 45.100 0.016 0.000 0.943 293 G HN 0.492 nan 8.290 nan 0.000 0.471 294 L N 1.447 122.686 121.223 0.026 0.000 2.333 294 L HA 0.647 4.988 4.340 0.000 0.000 0.269 294 L C -0.103 176.788 176.870 0.034 0.000 1.010 294 L CA -0.939 53.924 54.840 0.039 0.000 0.818 294 L CB 2.203 44.293 42.059 0.050 0.000 1.306 294 L HN 0.275 nan 8.230 nan 0.000 0.430 295 E N 1.070 121.290 120.200 0.034 0.000 2.263 295 E HA 0.250 4.600 4.350 0.000 0.000 0.264 295 E C -0.853 175.756 176.600 0.014 0.000 0.923 295 E CA -0.922 55.492 56.400 0.023 0.000 0.802 295 E CB 1.693 31.405 29.700 0.020 0.000 1.228 295 E HN 0.504 nan 8.360 nan 0.000 0.417 296 K N 1.478 121.883 120.400 0.010 0.000 4.753 296 K HA -0.196 4.124 4.320 0.000 0.000 0.281 296 K C -0.217 176.375 176.600 -0.013 0.000 0.743 296 K CA 0.669 56.957 56.287 0.001 0.000 0.788 296 K CB -1.627 30.872 32.500 -0.002 0.000 1.953 296 K HN 0.522 nan 8.250 nan 0.000 0.400 297 L N -2.234 118.981 121.223 -0.012 0.000 2.947 297 L HA 0.500 4.840 4.340 0.000 0.000 0.267 297 L C -1.942 174.918 176.870 -0.017 0.000 1.004 297 L CA -1.388 53.431 54.840 -0.034 0.000 0.937 297 L CB 1.771 43.793 42.059 -0.061 0.000 1.496 297 L HN 0.346 nan 8.230 nan 0.000 0.409 298 K N 2.679 123.064 120.400 -0.026 0.000 2.358 298 K HA 0.524 4.844 4.320 0.000 0.000 0.260 298 K C -0.948 175.638 176.600 -0.024 0.000 0.956 298 K CA -0.822 55.466 56.287 0.001 0.000 0.834 298 K CB 1.409 33.921 32.500 0.019 0.000 1.102 298 K HN 0.649 nan 8.250 nan 0.000 0.431 299 M N 3.211 122.769 119.600 -0.070 0.000 2.217 299 M HA 0.168 4.648 4.480 0.000 0.000 0.354 299 M C -0.029 176.249 176.300 -0.037 0.000 1.225 299 M CA 0.174 55.342 55.300 -0.220 0.000 1.137 299 M CB 0.778 32.861 32.600 -0.860 0.000 1.576 299 M HN 0.388 nan 8.290 nan 0.000 0.461 300 K N 1.837 122.232 120.400 -0.009 0.000 2.285 300 K HA 0.356 4.676 4.320 0.000 0.000 0.286 300 K C 0.719 177.437 176.600 0.197 0.000 1.072 300 K CA -0.239 56.105 56.287 0.096 0.000 0.913 300 K CB 0.824 33.365 32.500 0.069 0.000 1.067 300 K HN 0.874 nan 8.250 nan 0.000 0.479 301 G N 2.660 111.649 108.800 0.314 0.000 2.580 301 G HA2 0.385 4.345 3.960 0.000 0.000 0.225 301 G HA3 0.385 4.345 3.960 0.000 0.000 0.225 301 G C -0.599 174.406 174.900 0.177 0.000 1.521 301 G CA -0.218 45.105 45.100 0.372 0.000 1.068 301 G HN 0.475 nan 8.290 nan 0.000 0.564 302 L N -1.600 119.679 121.223 0.095 0.000 4.591 302 L HA 0.325 4.665 4.340 0.000 0.000 0.235 302 L C -1.539 175.315 176.870 -0.026 0.000 1.046 302 L CA -0.273 54.554 54.840 -0.021 0.000 0.972 302 L CB 0.963 42.981 42.059 -0.067 0.000 1.594 302 L HN 0.917 nan 8.230 nan 0.000 0.384 303 T N 4.191 118.696 114.554 -0.081 0.000 2.985 303 T HA 0.549 4.899 4.350 0.000 0.000 0.315 303 T C -0.606 174.081 174.700 -0.021 0.000 1.001 303 T CA -0.155 61.943 62.100 -0.004 0.000 1.016 303 T CB 0.020 68.892 68.868 0.006 0.000 0.993 303 T HN 0.358 nan 8.240 nan 0.000 0.454 304 Y N 3.107 123.408 120.300 0.001 0.000 2.652 304 Y HA 0.314 4.864 4.550 0.000 0.000 0.344 304 Y C 1.825 177.716 175.900 -0.014 0.000 1.254 304 Y CA 0.265 58.358 58.100 -0.010 0.000 1.480 304 Y CB 0.572 39.027 38.460 -0.008 0.000 1.345 304 Y HN 0.675 nan 8.280 nan 0.000 0.617 305 T N 0.505 115.147 114.554 0.146 0.000 2.925 305 T HA 0.446 4.796 4.350 0.000 0.000 0.285 305 T C -0.195 174.548 174.700 0.071 0.000 1.021 305 T CA -1.141 61.006 62.100 0.079 0.000 1.042 305 T CB 1.160 70.055 68.868 0.046 0.000 1.037 305 T HN 0.651 nan 8.240 nan 0.000 0.481 306 M N 1.943 121.570 119.600 0.044 0.000 2.238 306 M HA 0.223 4.703 4.480 0.000 0.000 0.350 306 M C -0.186 176.127 176.300 0.022 0.000 1.321 306 M CA -0.471 54.846 55.300 0.027 0.000 1.097 306 M CB -0.076 32.541 32.600 0.028 0.000 1.713 306 M HN 0.839 nan 8.290 nan 0.000 0.455 307 c N 3.537 122.124 118.600 -0.022 0.000 2.689 307 c HA 0.019 4.589 4.570 0.000 0.000 0.409 307 c C 0.723 174.875 174.090 0.104 0.000 1.293 307 c CA -0.564 55.698 56.329 -0.111 0.000 2.136 307 c CB -0.139 42.129 42.510 -0.405 0.000 2.719 307 c HN 0.678 nan 8.230 nan 0.000 0.644 308 D N 1.740 122.293 120.400 0.254 0.000 2.368 308 D HA -0.050 4.590 4.640 0.000 0.000 0.268 308 D C 1.154 177.586 176.300 0.221 0.000 1.298 308 D CA 0.329 54.454 54.000 0.209 0.000 0.938 308 D CB 0.329 41.218 40.800 0.148 0.000 1.101 308 D HN 0.621 nan 8.370 nan 0.000 0.509 309 K N 2.308 122.824 120.400 0.193 0.000 2.444 309 K HA -0.190 4.131 4.320 0.000 0.000 0.200 309 K C 1.005 177.736 176.600 0.218 0.000 1.045 309 K CA 1.577 58.001 56.287 0.227 0.000 0.934 309 K CB 0.098 32.669 32.500 0.118 0.000 0.756 309 K HN 0.483 nan 8.250 nan 0.000 0.477 310 T N -3.432 111.197 114.554 0.126 0.000 3.040 310 T HA 0.227 4.577 4.350 0.000 0.000 0.266 310 T C 0.424 175.118 174.700 -0.010 0.000 1.005 310 T CA -0.564 61.579 62.100 0.071 0.000 0.906 310 T CB 0.328 69.211 68.868 0.026 0.000 1.082 310 T HN 0.072 nan 8.240 nan 0.000 0.531 311 K N 1.188 121.516 120.400 -0.121 0.000 2.969 311 K HA 0.398 4.718 4.320 0.000 0.000 0.222 311 K C -1.185 175.171 176.600 -0.406 0.000 1.172 311 K CA -0.382 55.699 56.287 -0.343 0.000 1.192 311 K CB 0.041 32.142 32.500 -0.664 0.000 1.111 311 K HN 0.262 nan 8.250 nan 0.000 0.457 312 F N 0.631 120.587 119.950 0.010 0.000 2.538 312 F HA 0.376 4.904 4.527 0.000 0.000 0.325 312 F C 0.692 176.413 175.800 -0.131 0.000 1.066 312 F CA -0.637 57.347 58.000 -0.025 0.000 0.946 312 F CB 2.029 40.978 39.000 -0.085 0.000 1.199 312 F HN -0.059 nan 8.300 nan 0.000 0.473 313 T N -2.564 112.038 114.554 0.080 0.000 2.932 313 T HA 0.341 4.691 4.350 0.000 0.000 0.318 313 T C -1.450 173.233 174.700 -0.029 0.000 1.265 313 T CA -1.015 61.071 62.100 -0.023 0.000 1.036 313 T CB 0.687 69.586 68.868 0.053 0.000 1.209 313 T HN 0.475 nan 8.240 nan 0.000 0.484 314 W N 2.430 123.807 121.300 0.127 0.000 2.446 314 W HA 0.381 5.041 4.660 0.000 0.000 0.316 314 W C 1.680 178.247 176.519 0.081 0.000 1.376 314 W CA -0.613 56.788 57.345 0.092 0.000 1.300 314 W CB 0.958 30.474 29.460 0.093 0.000 1.351 314 W HN 0.811 nan 8.180 nan 0.000 0.530 315 K N 2.511 123.120 120.400 0.349 0.000 2.166 315 K HA 0.042 4.362 4.320 0.000 0.000 0.201 315 K C 0.385 177.105 176.600 0.199 0.000 1.052 315 K CA 0.753 57.176 56.287 0.226 0.000 0.969 315 K CB 0.264 32.879 32.500 0.192 0.000 0.761 315 K HN 0.392 nan 8.250 nan 0.000 0.459 316 R N 0.316 120.949 120.500 0.221 0.000 2.605 316 R HA 0.287 4.627 4.340 0.000 0.000 0.291 316 R C -1.457 174.833 176.300 -0.018 0.000 1.226 316 R CA -0.274 55.885 56.100 0.099 0.000 0.981 316 R CB 1.499 31.857 30.300 0.096 0.000 1.215 316 R HN 0.160 nan 8.270 nan 0.000 0.428 317 A N 4.937 127.639 122.820 -0.197 0.000 2.448 317 A HA 0.324 4.644 4.320 0.000 0.000 0.239 317 A C -2.103 175.066 177.584 -0.691 0.000 1.080 317 A CA -0.913 50.692 52.037 -0.721 0.000 0.779 317 A CB -0.211 18.386 19.000 -0.672 0.000 1.026 317 A HN 0.530 nan 8.150 nan 0.000 0.499 318 P HA 0.159 nan 4.420 nan 0.000 0.262 318 P C -0.142 176.881 177.300 -0.461 0.000 1.182 318 P CA 0.852 63.513 63.100 -0.732 0.000 0.761 318 P CB 0.630 31.856 31.700 -0.789 0.000 0.795 319 T N 1.315 115.605 114.554 -0.440 0.000 2.868 319 T HA 0.188 4.538 4.350 0.000 0.000 0.306 319 T C -1.340 173.235 174.700 -0.209 0.000 1.224 319 T CA -0.889 61.127 62.100 -0.140 0.000 1.012 319 T CB 0.981 69.820 68.868 -0.050 0.000 1.221 319 T HN 0.230 nan 8.240 nan 0.000 0.499 320 D N 1.605 122.072 120.400 0.111 0.000 2.450 320 D HA 0.045 4.686 4.640 0.000 0.000 0.247 320 D C 1.432 177.694 176.300 -0.064 0.000 1.162 320 D CA 0.531 54.576 54.000 0.076 0.000 0.879 320 D CB 1.265 42.176 40.800 0.186 0.000 1.163 320 D HN 0.629 nan 8.370 nan 0.000 0.472 321 S N 2.586 118.175 115.700 -0.186 0.000 2.522 321 S HA 0.096 4.566 4.470 0.000 0.000 0.227 321 S C 1.589 176.043 174.600 -0.243 0.000 0.986 321 S CA 0.662 58.691 58.200 -0.285 0.000 0.929 321 S CB 0.189 63.035 63.200 -0.590 0.000 0.769 321 S HN 0.856 nan 8.310 nan 0.000 0.529 322 G N 1.714 110.444 108.800 -0.117 0.000 2.176 322 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 322 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 322 G C 0.184 175.170 174.900 0.144 0.000 0.986 322 G CA 0.156 45.290 45.100 0.057 0.000 0.643 322 G HN 1.129 nan 8.290 nan 0.000 0.522 323 H N -1.562 117.561 119.070 0.087 0.000 2.806 323 H HA 0.473 5.029 4.556 0.000 0.000 0.218 323 H C 0.089 175.455 175.328 0.064 0.000 1.392 323 H CA -0.059 56.039 56.048 0.084 0.000 1.358 323 H CB -0.048 29.771 29.762 0.094 0.000 1.944 323 H HN 0.055 nan 8.280 nan 0.000 0.530 324 D N 1.434 121.865 120.400 0.052 0.000 2.882 324 D HA -0.153 4.487 4.640 0.000 0.000 0.229 324 D C -0.016 176.282 176.300 -0.003 0.000 1.167 324 D CA 1.975 56.002 54.000 0.044 0.000 0.759 324 D CB -0.615 40.234 40.800 0.081 0.000 1.088 324 D HN 0.843 nan 8.370 nan 0.000 0.425 325 T N -4.680 109.808 114.554 -0.110 0.000 2.841 325 T HA 0.680 5.031 4.350 0.000 0.000 0.296 325 T C -0.231 174.310 174.700 -0.265 0.000 1.166 325 T CA -0.854 61.155 62.100 -0.150 0.000 1.007 325 T CB 2.556 71.357 68.868 -0.113 0.000 1.253 325 T HN -0.144 nan 8.240 nan 0.000 0.511 326 V N 1.832 121.524 119.914 -0.370 0.000 2.435 326 V HA 0.711 4.831 4.120 0.000 0.000 0.290 326 V C 0.291 176.087 176.094 -0.498 0.000 1.030 326 V CA -0.714 61.218 62.300 -0.614 0.000 0.881 326 V CB 1.045 32.258 31.823 -1.017 0.000 0.983 326 V HN 1.020 nan 8.190 nan 0.000 0.445 327 V N 3.297 122.935 119.914 -0.459 0.000 2.919 327 V HA 0.903 5.023 4.120 0.000 0.000 0.316 327 V C -0.488 175.353 176.094 -0.421 0.000 1.077 327 V CA -0.768 61.272 62.300 -0.434 0.000 0.977 327 V CB 1.921 33.632 31.823 -0.188 0.000 1.039 327 V HN 1.033 nan 8.190 nan 0.000 0.441 328 M N 0.563 119.890 119.600 -0.455 0.000 2.732 328 M HA 0.729 5.209 4.480 0.000 0.000 0.272 328 M C -1.911 174.323 176.300 -0.110 0.000 1.203 328 M CA -0.565 54.593 55.300 -0.238 0.000 0.841 328 M CB 2.628 35.107 32.600 -0.202 0.000 1.685 328 M HN 0.722 nan 8.290 nan 0.000 0.492 329 E N 1.447 121.722 120.200 0.125 0.000 2.292 329 E HA 0.679 5.029 4.350 0.000 0.000 0.272 329 E C -1.169 175.593 176.600 0.270 0.000 0.881 329 E CA -1.102 55.414 56.400 0.193 0.000 0.754 329 E CB 3.512 33.352 29.700 0.232 0.000 1.201 329 E HN 0.656 nan 8.360 nan 0.000 0.425 330 V N -0.731 119.293 119.914 0.183 0.000 2.960 330 V HA 0.738 4.858 4.120 0.000 0.000 0.315 330 V C -0.339 175.891 176.094 0.227 0.000 1.087 330 V CA -0.510 61.882 62.300 0.152 0.000 0.982 330 V CB 2.005 33.812 31.823 -0.026 0.000 1.039 330 V HN 0.596 nan 8.190 nan 0.000 0.437 331 T N 3.641 118.341 114.554 0.244 0.000 2.829 331 T HA 0.638 4.988 4.350 0.000 0.000 0.280 331 T C -1.217 173.642 174.700 0.265 0.000 0.999 331 T CA 0.046 62.278 62.100 0.220 0.000 0.983 331 T CB 1.132 70.080 68.868 0.134 0.000 0.968 331 T HN 0.697 nan 8.240 nan 0.000 0.446 332 F N 2.899 122.853 119.950 0.007 0.000 2.467 332 F HA 0.454 4.981 4.527 0.000 0.000 0.336 332 F C 1.143 176.844 175.800 -0.165 0.000 1.123 332 F CA -0.999 56.872 58.000 -0.214 0.000 0.964 332 F CB 1.714 40.577 39.000 -0.229 0.000 1.136 332 F HN 0.536 nan 8.300 nan 0.000 0.447 333 S N 2.798 118.001 115.700 -0.827 0.000 2.535 333 S HA 0.311 4.781 4.470 0.000 0.000 0.214 333 S C 0.971 175.100 174.600 -0.784 0.000 0.980 333 S CA 0.157 57.997 58.200 -0.600 0.000 0.907 333 S CB -0.473 62.490 63.200 -0.395 0.000 0.790 333 S HN 0.754 nan 8.310 nan 0.000 0.510 334 G N 1.790 109.590 108.800 -1.667 0.000 2.516 334 G HA2 0.416 4.377 3.960 0.000 0.000 0.276 334 G HA3 0.416 4.377 3.960 0.000 0.000 0.276 334 G C -0.117 174.623 174.900 -0.266 0.000 1.390 334 G CA -0.033 44.468 45.100 -0.999 0.000 1.050 334 G HN 0.502 nan 8.290 nan 0.000 0.519 335 T N -0.860 113.732 114.554 0.063 0.000 2.729 335 T HA 0.488 4.838 4.350 0.000 0.000 0.296 335 T C -0.072 174.777 174.700 0.249 0.000 0.928 335 T CA -0.514 61.659 62.100 0.122 0.000 1.045 335 T CB 0.878 69.783 68.868 0.062 0.000 0.902 335 T HN 0.426 nan 8.240 nan 0.000 0.500 336 K N 3.857 124.372 120.400 0.193 0.000 2.087 336 K HA 0.559 4.879 4.320 0.000 0.000 0.255 336 K C -2.194 174.450 176.600 0.073 0.000 0.988 336 K CA -1.900 54.485 56.287 0.163 0.000 0.915 336 K CB 0.596 33.193 32.500 0.162 0.000 1.043 336 K HN 0.506 nan 8.250 nan 0.000 0.457 337 P HA 0.360 nan 4.420 nan 0.000 0.283 337 P C -0.834 176.547 177.300 0.134 0.000 1.271 337 P CA -0.602 62.559 63.100 0.103 0.000 0.841 337 P CB 0.983 32.736 31.700 0.088 0.000 1.122 338 c N -1.117 117.587 118.600 0.175 0.000 3.312 338 c HA 0.606 5.177 4.570 0.000 0.000 0.332 338 c C -0.430 173.678 174.090 0.030 0.000 1.340 338 c CA -1.079 55.333 56.329 0.138 0.000 1.265 338 c CB 1.504 43.977 42.510 -0.062 0.000 1.563 338 c HN 0.732 nan 8.230 nan 0.000 0.471 339 R N 1.075 121.568 120.500 -0.012 0.000 2.308 339 R HA 0.635 4.975 4.340 0.000 0.000 0.305 339 R C -0.591 175.644 176.300 -0.108 0.000 1.053 339 R CA -0.449 55.565 56.100 -0.144 0.000 0.957 339 R CB 0.470 30.709 30.300 -0.101 0.000 1.022 339 R HN 0.791 nan 8.270 nan 0.000 0.461 340 I N 6.947 127.438 120.570 -0.131 0.000 2.496 340 I HA 0.160 4.331 4.170 0.000 0.000 0.285 340 I C -1.680 174.356 176.117 -0.136 0.000 1.080 340 I CA -1.934 59.291 61.300 -0.124 0.000 1.404 340 I CB 1.333 39.208 38.000 -0.209 0.000 1.403 340 I HN 0.410 nan 8.210 nan 0.000 0.539 341 P HA 0.212 nan 4.420 nan 0.000 0.283 341 P C -0.804 176.419 177.300 -0.128 0.000 1.412 341 P CA -0.127 62.922 63.100 -0.086 0.000 0.912 341 P CB 0.768 32.456 31.700 -0.020 0.000 1.132 342 V N 5.618 125.467 119.914 -0.109 0.000 2.513 342 V HA 0.675 4.795 4.120 0.000 0.000 0.299 342 V C 0.638 176.715 176.094 -0.029 0.000 1.035 342 V CA -0.501 61.744 62.300 -0.091 0.000 0.889 342 V CB 1.781 33.534 31.823 -0.117 0.000 0.988 342 V HN 0.644 nan 8.190 nan 0.000 0.440 343 R N 3.120 123.637 120.500 0.028 0.000 2.733 343 R HA 0.930 5.270 4.340 0.000 0.000 0.272 343 R C -1.591 174.787 176.300 0.131 0.000 1.029 343 R CA -0.696 55.444 56.100 0.066 0.000 0.888 343 R CB 2.044 32.389 30.300 0.074 0.000 1.251 343 R HN 0.928 nan 8.270 nan 0.000 0.464 344 A N 0.713 123.609 122.820 0.127 0.000 2.594 344 A HA 0.692 5.012 4.320 0.000 0.000 0.295 344 A C -1.119 176.554 177.584 0.148 0.000 1.071 344 A CA -0.235 51.880 52.037 0.131 0.000 0.685 344 A CB 1.971 21.001 19.000 0.050 0.000 1.285 344 A HN 1.196 nan 8.150 nan 0.000 0.405 345 V N -1.805 118.207 119.914 0.164 0.000 2.962 345 V HA 0.949 5.069 4.120 0.000 0.000 0.313 345 V C 0.028 176.209 176.094 0.146 0.000 1.099 345 V CA -0.409 61.986 62.300 0.158 0.000 0.971 345 V CB 1.494 33.443 31.823 0.210 0.000 1.028 345 V HN 2.142 nan 8.190 nan 0.000 0.430 346 A N 1.854 124.751 122.820 0.128 0.000 2.279 346 A HA 0.602 4.922 4.320 0.000 0.000 0.306 346 A C 0.057 177.750 177.584 0.182 0.000 1.300 346 A CA -0.409 51.713 52.037 0.142 0.000 0.925 346 A CB -0.827 18.231 19.000 0.097 0.000 1.152 346 A HN 1.216 nan 8.150 nan 0.000 0.544 347 H N 1.511 120.622 119.070 0.069 0.000 3.073 347 H HA 0.053 4.609 4.556 0.000 0.000 0.232 347 H C 1.383 176.745 175.328 0.056 0.000 0.741 347 H CA 1.821 57.908 56.048 0.065 0.000 1.472 347 H CB -0.211 29.587 29.762 0.061 0.000 1.361 347 H HN 1.641 nan 8.280 nan 0.000 0.466 348 G N 2.819 111.651 108.800 0.053 0.000 2.689 348 G HA2 -0.006 3.954 3.960 0.000 0.000 0.273 348 G HA3 -0.006 3.954 3.960 0.000 0.000 0.273 348 G C 0.060 174.993 174.900 0.055 0.000 1.062 348 G CA 0.149 45.278 45.100 0.047 0.000 1.279 348 G HN 0.947 nan 8.290 nan 0.000 0.547 349 S N 0.503 116.231 115.700 0.047 0.000 4.608 349 S HA 0.079 4.549 4.470 0.000 0.000 0.044 349 S C -0.931 173.700 174.600 0.051 0.000 0.861 349 S CA 0.058 58.285 58.200 0.047 0.000 0.880 349 S CB 0.225 63.458 63.200 0.054 0.000 0.479 349 S HN 0.616 nan 8.310 nan 0.000 0.793 350 P HA -0.022 nan 4.420 nan 0.000 0.234 350 P C 0.182 177.498 177.300 0.026 0.000 1.162 350 P CA 0.834 63.962 63.100 0.046 0.000 0.759 350 P CB 0.056 31.771 31.700 0.024 0.000 0.813 351 D N -0.769 119.645 120.400 0.024 0.000 2.417 351 D HA 0.077 4.717 4.640 0.000 0.000 0.207 351 D C 0.353 176.665 176.300 0.020 0.000 1.075 351 D CA 0.306 54.314 54.000 0.014 0.000 0.851 351 D CB 1.116 41.921 40.800 0.009 0.000 0.976 351 D HN 0.092 nan 8.370 nan 0.000 0.505 352 V N 2.414 122.348 119.914 0.032 0.000 2.347 352 V HA 0.168 4.289 4.120 0.000 0.000 0.280 352 V C 0.129 176.250 176.094 0.045 0.000 1.021 352 V CA -1.054 61.265 62.300 0.033 0.000 0.847 352 V CB 1.344 33.187 31.823 0.033 0.000 0.990 352 V HN -0.040 nan 8.190 nan 0.000 0.444 353 N N 4.234 122.956 118.700 0.036 0.000 2.420 353 N HA 0.132 4.872 4.740 0.000 0.000 0.262 353 N C 0.553 176.084 175.510 0.035 0.000 1.144 353 N CA -0.145 52.931 53.050 0.043 0.000 0.952 353 N CB 1.660 40.165 38.487 0.029 0.000 1.081 353 N HN 0.559 nan 8.380 nan 0.000 0.480 354 V N 1.322 121.263 119.914 0.045 0.000 3.621 354 V HA 0.510 4.630 4.120 0.000 0.000 0.285 354 V C 0.781 176.886 176.094 0.018 0.000 1.346 354 V CA -0.179 62.140 62.300 0.033 0.000 1.104 354 V CB -0.843 31.006 31.823 0.044 0.000 0.913 354 V HN 0.618 nan 8.190 nan 0.000 0.432 355 A N 1.532 124.361 122.820 0.014 0.000 2.409 355 A HA 0.730 5.050 4.320 0.000 0.000 0.262 355 A C -0.061 177.508 177.584 -0.026 0.000 1.113 355 A CA -0.085 51.944 52.037 -0.014 0.000 0.790 355 A CB 0.013 19.002 19.000 -0.018 0.000 1.046 355 A HN 0.569 nan 8.150 nan 0.000 0.496 356 M N 4.067 123.644 119.600 -0.039 0.000 2.018 356 M HA 0.284 4.765 4.480 0.000 0.000 0.311 356 M C -0.884 175.380 176.300 -0.061 0.000 0.928 356 M CA 0.065 55.340 55.300 -0.041 0.000 0.911 356 M CB 1.026 33.611 32.600 -0.026 0.000 1.447 356 M HN 0.536 nan 8.290 nan 0.000 0.407 357 L N 3.511 124.692 121.223 -0.070 0.000 2.453 357 L HA 0.126 4.467 4.340 0.000 0.000 0.272 357 L C 1.098 177.917 176.870 -0.085 0.000 1.182 357 L CA -0.304 54.483 54.840 -0.088 0.000 0.858 357 L CB 0.696 42.701 42.059 -0.091 0.000 1.120 357 L HN 0.728 nan 8.230 nan 0.000 0.474 358 I N 0.672 121.193 120.570 -0.081 0.000 2.703 358 I HA -0.030 4.140 4.170 0.000 0.000 0.259 358 I C 1.178 177.258 176.117 -0.061 0.000 1.151 358 I CA 0.758 62.020 61.300 -0.062 0.000 1.470 358 I CB -0.499 37.493 38.000 -0.012 0.000 1.112 358 I HN 0.538 nan 8.210 nan 0.000 0.437 359 T N 5.047 119.568 114.554 -0.056 0.000 2.751 359 T HA 0.080 4.430 4.350 0.000 0.000 0.290 359 T C -1.040 173.624 174.700 -0.060 0.000 0.919 359 T CA -0.908 61.172 62.100 -0.032 0.000 1.136 359 T CB 1.026 69.867 68.868 -0.045 0.000 0.875 359 T HN 0.184 nan 8.240 nan 0.000 0.532 360 P HA -0.132 nan 4.420 nan 0.000 0.215 360 P C 0.418 177.680 177.300 -0.064 0.000 1.157 360 P CA 1.311 64.372 63.100 -0.065 0.000 0.874 360 P CB 0.281 31.951 31.700 -0.049 0.000 0.790 361 N N -0.375 118.285 118.700 -0.066 0.000 2.675 361 N HA 0.227 4.967 4.740 0.000 0.000 0.254 361 N C -2.871 172.556 175.510 -0.138 0.000 1.224 361 N CA -2.223 50.761 53.050 -0.110 0.000 0.777 361 N CB 0.789 39.205 38.487 -0.119 0.000 1.256 361 N HN -0.081 nan 8.380 nan 0.000 0.531 362 P HA 0.161 nan 4.420 nan 0.000 0.271 362 P C -0.754 176.442 177.300 -0.174 0.000 1.233 362 P CA 0.166 63.191 63.100 -0.125 0.000 0.764 362 P CB 0.770 32.392 31.700 -0.131 0.000 0.825 363 T N 1.074 115.540 114.554 -0.146 0.000 2.816 363 T HA 0.573 4.923 4.350 0.000 0.000 0.299 363 T C -0.565 174.110 174.700 -0.041 0.000 1.230 363 T CA -0.861 61.136 62.100 -0.172 0.000 1.007 363 T CB 1.279 69.939 68.868 -0.347 0.000 1.289 363 T HN 0.126 nan 8.240 nan 0.000 0.508 364 I N 2.114 122.674 120.570 -0.018 0.000 2.389 364 I HA 0.478 4.649 4.170 0.000 0.000 0.288 364 I C 0.153 176.337 176.117 0.111 0.000 0.999 364 I CA -0.581 60.748 61.300 0.048 0.000 1.129 364 I CB 1.601 39.589 38.000 -0.020 0.000 1.288 364 I HN 0.749 nan 8.210 nan 0.000 0.444 365 E N 4.569 124.850 120.200 0.136 0.000 2.518 365 E HA 0.389 4.739 4.350 0.000 0.000 0.248 365 E C 0.459 177.132 176.600 0.122 0.000 1.028 365 E CA -0.546 55.949 56.400 0.159 0.000 0.922 365 E CB 0.926 30.736 29.700 0.183 0.000 1.299 365 E HN 0.434 nan 8.360 nan 0.000 0.457 366 N N 0.612 119.373 118.700 0.101 0.000 2.305 366 N HA -0.093 4.647 4.740 0.000 0.000 0.179 366 N C 1.257 176.810 175.510 0.072 0.000 1.019 366 N CA 0.479 53.574 53.050 0.076 0.000 0.869 366 N CB 0.069 38.586 38.487 0.050 0.000 1.000 366 N HN 0.401 nan 8.380 nan 0.000 0.431 367 N N 0.748 119.494 118.700 0.076 0.000 2.409 367 N HA 0.003 4.743 4.740 0.000 0.000 0.179 367 N C 0.875 176.421 175.510 0.059 0.000 1.032 367 N CA 1.179 54.266 53.050 0.061 0.000 0.898 367 N CB 0.492 39.013 38.487 0.057 0.000 0.971 367 N HN 0.210 nan 8.380 nan 0.000 0.441 368 G N -1.453 107.392 108.800 0.076 0.000 2.539 368 G HA2 0.454 4.414 3.960 0.000 0.000 0.138 368 G HA3 0.454 4.414 3.960 0.000 0.000 0.138 368 G C -0.425 174.532 174.900 0.094 0.000 1.148 368 G CA 0.335 45.480 45.100 0.075 0.000 1.057 368 G HN 0.713 nan 8.290 nan 0.000 0.511 369 G N -2.164 106.690 108.800 0.090 0.000 2.610 369 G HA2 0.506 4.466 3.960 0.000 0.000 0.304 369 G HA3 0.506 4.466 3.960 0.000 0.000 0.304 369 G C 1.352 176.331 174.900 0.131 0.000 1.309 369 G CA 1.258 46.419 45.100 0.103 0.000 0.906 369 G HN 2.846 nan 8.290 nan 0.000 0.521 370 G N -1.883 106.992 108.800 0.125 0.000 2.179 370 G HA2 0.142 4.103 3.960 0.000 0.000 0.220 370 G HA3 0.142 4.103 3.960 0.000 0.000 0.220 370 G C 0.371 175.356 174.900 0.141 0.000 0.990 370 G CA 0.633 45.812 45.100 0.131 0.000 0.646 370 G HN 2.016 nan 8.290 nan 0.000 0.517 371 F N 1.600 121.556 119.950 0.009 0.000 2.394 371 F HA 0.777 5.304 4.527 0.000 0.000 0.340 371 F C 0.157 175.942 175.800 -0.026 0.000 1.105 371 F CA -1.137 56.861 58.000 -0.002 0.000 1.124 371 F CB 0.669 39.664 39.000 -0.008 0.000 1.145 371 F HN 0.047 nan 8.300 nan 0.000 0.505 372 I N 5.071 125.152 120.570 -0.814 0.000 2.571 372 I HA 0.298 4.468 4.170 0.000 0.000 0.289 372 I C -1.185 174.480 176.117 -0.754 0.000 1.115 372 I CA -0.681 60.275 61.300 -0.573 0.000 1.045 372 I CB 2.189 40.000 38.000 -0.315 0.000 1.238 372 I HN 0.548 nan 8.210 nan 0.000 0.424 373 E N 7.686 127.602 120.200 -0.474 0.000 2.210 373 E HA 0.785 5.135 4.350 0.000 0.000 0.266 373 E C -1.284 175.186 176.600 -0.216 0.000 0.883 373 E CA -0.711 55.485 56.400 -0.339 0.000 0.761 373 E CB 1.967 31.590 29.700 -0.129 0.000 1.156 373 E HN 0.640 nan 8.360 nan 0.000 0.412 374 M N 1.016 120.480 119.600 -0.226 0.000 2.683 374 M HA 0.460 4.940 4.480 0.000 0.000 0.274 374 M C -1.552 174.651 176.300 -0.162 0.000 1.272 374 M CA -0.965 54.233 55.300 -0.171 0.000 0.833 374 M CB 2.237 34.730 32.600 -0.178 0.000 1.708 374 M HN 0.240 nan 8.290 nan 0.000 0.463 375 Q N 1.168 120.905 119.800 -0.105 0.000 2.309 375 Q HA 0.821 5.161 4.340 0.000 0.000 0.264 375 Q C -1.617 174.348 176.000 -0.058 0.000 1.008 375 Q CA -0.775 54.986 55.803 -0.070 0.000 0.853 375 Q CB 3.012 31.733 28.738 -0.029 0.000 1.314 375 Q HN 0.640 nan 8.270 nan 0.000 0.448 376 L N 2.115 123.320 121.223 -0.029 0.000 2.350 376 L HA 0.606 4.946 4.340 0.000 0.000 0.260 376 L C -2.369 174.515 176.870 0.023 0.000 1.015 376 L CA -2.403 52.442 54.840 0.008 0.000 0.821 376 L CB 2.016 44.104 42.059 0.048 0.000 1.370 376 L HN 0.388 nan 8.230 nan 0.000 0.416 377 P HA 0.136 nan 4.420 nan 0.000 0.270 377 P C -2.561 174.720 177.300 -0.032 0.000 1.223 377 P CA -0.885 62.216 63.100 0.002 0.000 0.785 377 P CB -0.130 31.578 31.700 0.013 0.000 0.923 378 P HA 0.271 nan 4.420 nan 0.000 0.274 378 P C 0.328 177.514 177.300 -0.189 0.000 1.231 378 P CA 0.511 63.513 63.100 -0.163 0.000 0.790 378 P CB 0.614 32.236 31.700 -0.130 0.000 0.951 379 G N 1.743 110.300 108.800 -0.405 0.000 2.378 379 G HA2 -0.106 3.854 3.960 0.000 0.000 0.198 379 G HA3 -0.106 3.854 3.960 0.000 0.000 0.198 379 G C -1.562 173.239 174.900 -0.165 0.000 1.223 379 G CA -0.621 44.341 45.100 -0.231 0.000 1.088 379 G HN 0.496 nan 8.290 nan 0.000 0.530 380 D N 2.126 122.529 120.400 0.005 0.000 2.280 380 D HA 0.498 5.139 4.640 0.000 0.000 0.243 380 D C -0.007 176.312 176.300 0.031 0.000 1.129 380 D CA -0.019 53.935 54.000 -0.076 0.000 0.848 380 D CB 0.759 41.235 40.800 -0.540 0.000 1.107 380 D HN 0.398 nan 8.370 nan 0.000 0.471 381 N N 1.701 120.474 118.700 0.121 0.000 2.405 381 N HA 0.541 5.282 4.740 0.000 0.000 0.285 381 N C -0.549 175.091 175.510 0.216 0.000 1.262 381 N CA -0.563 52.609 53.050 0.204 0.000 0.773 381 N CB 2.347 40.947 38.487 0.188 0.000 1.490 381 N HN 0.266 nan 8.380 nan 0.000 0.486 382 I N 1.634 122.275 120.570 0.119 0.000 2.468 382 I HA 0.403 4.573 4.170 0.000 0.000 0.285 382 I C -0.308 175.665 176.117 -0.240 0.000 1.039 382 I CA -0.548 60.710 61.300 -0.070 0.000 1.074 382 I CB 1.773 39.657 38.000 -0.194 0.000 1.228 382 I HN 0.265 nan 8.210 nan 0.000 0.436 383 I N 5.915 126.385 120.570 -0.167 0.000 2.428 383 I HA 0.252 4.422 4.170 0.000 0.000 0.289 383 I C -1.073 174.924 176.117 -0.199 0.000 1.019 383 I CA -0.441 60.799 61.300 -0.099 0.000 1.351 383 I CB 0.756 38.772 38.000 0.026 0.000 1.412 383 I HN 0.385 nan 8.210 nan 0.000 0.513 384 Y N 4.553 124.916 120.300 0.105 0.000 2.326 384 Y HA 0.392 4.942 4.550 0.000 0.000 0.329 384 Y C -0.256 175.608 175.900 -0.060 0.000 0.973 384 Y CA -0.828 57.302 58.100 0.049 0.000 1.162 384 Y CB 1.840 40.316 38.460 0.027 0.000 1.147 384 Y HN 0.140 nan 8.280 nan 0.000 0.456 385 V N 4.501 124.401 119.914 -0.024 0.000 2.239 385 V HA 0.603 4.723 4.120 0.000 0.000 0.267 385 V C 0.714 176.636 176.094 -0.288 0.000 1.056 385 V CA 0.233 62.333 62.300 -0.334 0.000 0.830 385 V CB 0.140 31.556 31.823 -0.678 0.000 1.090 385 V HN 1.123 nan 8.190 nan 0.000 0.459 386 G N 4.469 113.209 108.800 -0.101 0.000 2.514 386 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 386 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 386 G C 0.604 175.545 174.900 0.068 0.000 1.150 386 G CA 0.510 45.638 45.100 0.047 0.000 0.959 386 G HN 0.519 nan 8.290 nan 0.000 0.556 387 E N -0.019 120.244 120.200 0.105 0.000 2.447 387 E HA 0.187 4.537 4.350 0.000 0.000 0.195 387 E C 1.001 177.687 176.600 0.143 0.000 1.028 387 E CA -0.186 56.270 56.400 0.094 0.000 0.876 387 E CB 0.258 30.000 29.700 0.070 0.000 0.885 387 E HN 0.349 nan 8.360 nan 0.000 0.500 388 L N 1.935 123.208 121.223 0.083 0.000 2.410 388 L HA 0.056 4.396 4.340 0.000 0.000 0.273 388 L C 0.009 176.953 176.870 0.123 0.000 1.144 388 L CA 0.217 55.054 54.840 -0.006 0.000 0.863 388 L CB 0.736 42.616 42.059 -0.298 0.000 1.140 388 L HN -0.108 nan 8.230 nan 0.000 0.463 389 S N 4.214 120.068 115.700 0.257 0.000 2.709 389 S HA 0.746 5.216 4.470 0.000 0.000 0.302 389 S C -0.878 174.020 174.600 0.497 0.000 1.127 389 S CA -0.637 57.733 58.200 0.282 0.000 0.905 389 S CB 1.701 64.999 63.200 0.163 0.000 1.151 389 S HN 0.928 nan 8.310 nan 0.000 0.510 390 H N 0.747 119.921 119.070 0.173 0.000 3.136 390 H HA 0.215 4.771 4.556 0.000 0.000 0.313 390 H C -1.563 173.776 175.328 0.019 0.000 1.103 390 H CA -0.280 55.836 56.048 0.114 0.000 1.437 390 H CB 1.443 31.190 29.762 -0.024 0.000 2.063 390 H HN 0.987 nan 8.280 nan 0.000 0.495 391 Q N 3.539 123.443 119.800 0.174 0.000 2.306 391 Q HA 0.333 4.673 4.340 0.000 0.000 0.241 391 Q C -0.576 175.654 176.000 0.384 0.000 0.948 391 Q CA -0.690 55.247 55.803 0.224 0.000 0.886 391 Q CB 2.311 31.134 28.738 0.141 0.000 1.227 391 Q HN 0.519 nan 8.270 nan 0.000 0.457 392 W N 3.402 124.749 121.300 0.078 0.000 3.259 392 W HA 0.437 5.097 4.660 0.000 0.000 0.331 392 W C -2.536 174.023 176.519 0.067 0.000 1.144 392 W CA -1.190 56.180 57.345 0.042 0.000 1.227 392 W CB 1.631 31.065 29.460 -0.044 0.000 1.371 392 W HN 0.748 nan 8.180 nan 0.000 0.491 393 F N 6.014 125.382 119.950 -0.970 0.000 2.404 393 F HA 0.330 4.858 4.527 0.000 0.000 0.354 393 F C -0.216 175.047 175.800 -0.895 0.000 1.122 393 F CA -0.350 57.216 58.000 -0.724 0.000 1.080 393 F CB 1.306 39.992 39.000 -0.523 0.000 1.131 393 F HN 0.335 nan 8.300 nan 0.000 0.471 394 Q N 6.647 125.797 119.800 -1.084 0.000 2.368 394 Q HA 0.241 4.581 4.340 0.000 0.000 0.256 394 Q C -0.836 174.624 176.000 -0.899 0.000 0.980 394 Q CA -0.648 54.777 55.803 -0.631 0.000 0.887 394 Q CB 0.797 29.446 28.738 -0.147 0.000 1.221 394 Q HN 0.664 nan 8.270 nan 0.000 0.458 395 K N 1.793 121.848 120.400 -0.575 0.000 2.355 395 K HA 0.523 4.843 4.320 0.000 0.000 0.270 395 K C 0.366 176.850 176.600 -0.194 0.000 1.003 395 K CA -0.260 55.826 56.287 -0.334 0.000 0.957 395 K CB 0.524 32.973 32.500 -0.084 0.000 0.939 395 K HN 0.581 nan 8.250 nan 0.000 0.482 396 G N 1.280 110.009 108.800 -0.119 0.000 2.651 396 G HA2 0.121 4.081 3.960 0.000 0.000 0.260 396 G HA3 0.121 4.081 3.960 0.000 0.000 0.260 396 G C -0.712 174.170 174.900 -0.030 0.000 1.216 396 G CA -0.936 44.125 45.100 -0.066 0.000 0.913 396 G HN 0.632 nan 8.290 nan 0.000 0.535 397 S N -1.031 114.662 115.700 -0.012 0.000 2.580 397 S HA 0.536 5.006 4.470 0.000 0.000 0.274 397 S C 0.281 174.881 174.600 -0.001 0.000 1.329 397 S CA -0.196 58.008 58.200 0.006 0.000 1.036 397 S CB 1.354 64.568 63.200 0.023 0.000 0.919 397 S HN 0.821 nan 8.310 nan 0.000 0.515 398 S N 0.390 116.089 115.700 -0.002 0.000 2.596 398 S HA 0.459 4.929 4.470 0.000 0.000 0.270 398 S C 0.321 174.894 174.600 -0.045 0.000 1.155 398 S CA -0.831 57.355 58.200 -0.024 0.000 0.827 398 S CB 0.683 63.870 63.200 -0.022 0.000 1.130 398 S HN 0.701 nan 8.310 nan 0.000 0.467 399 I N 0.442 120.960 120.570 -0.088 0.000 3.783 399 I HA 0.686 4.857 4.170 0.000 0.000 0.310 399 I C 0.871 176.929 176.117 -0.099 0.000 1.274 399 I CA 0.192 61.413 61.300 -0.133 0.000 1.294 399 I CB -0.093 37.745 38.000 -0.269 0.000 1.051 399 I HN 0.867 nan 8.210 nan 0.000 0.435 400 G N 1.201 109.925 108.800 -0.127 0.000 2.351 400 G HA2 0.085 4.045 3.960 0.000 0.000 0.353 400 G HA3 0.085 4.045 3.960 0.000 0.000 0.353 400 G C -0.930 173.959 174.900 -0.018 0.000 1.358 400 G CA -1.040 43.851 45.100 -0.349 0.000 0.995 400 G HN 0.209 nan 8.290 nan 0.000 0.611 401 R N 0.000 120.523 120.500 0.038 0.000 2.786 401 R HA 0.000 4.340 4.340 0.000 0.000 0.208 401 R CA 0.000 56.209 56.100 0.181 0.000 0.921 401 R CB 0.000 30.360 30.300 0.099 0.000 0.687 401 R HN 0.000 nan 8.270 nan 0.000 0.535