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 3nlt_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP RXXXXXXXXX DATA SEQUENCE XXPAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.341 176.600 -0.431 0.000 0.988 69 K CA 0.000 56.074 56.287 -0.355 0.000 0.838 69 K CB 0.000 32.236 32.500 -0.440 0.000 1.064 70 F N 4.665 124.612 119.950 -0.005 0.000 2.385 70 F HA 0.368 4.896 4.527 0.002 0.000 0.360 70 F C -2.027 173.835 175.800 0.104 0.000 1.122 70 F CA -2.258 55.756 58.000 0.023 0.000 1.090 70 F CB 0.571 39.571 39.000 0.001 0.000 1.150 70 F HN 0.009 nan 8.300 nan 0.000 0.472 71 P HA 0.193 nan 4.420 nan 0.000 0.274 71 P C -0.821 176.622 177.300 0.238 0.000 1.231 71 P CA -0.664 62.560 63.100 0.207 0.000 0.790 71 P CB 1.253 33.034 31.700 0.135 0.000 0.951 72 R N 1.676 122.257 120.500 0.135 0.000 2.255 72 R HA 0.450 4.791 4.340 0.002 0.000 0.326 72 R C -1.380 174.847 176.300 -0.121 0.000 0.986 72 R CA -0.634 55.404 56.100 -0.103 0.000 0.847 72 R CB 0.752 31.016 30.300 -0.059 0.000 1.111 72 R HN 0.249 nan 8.270 nan 0.000 0.452 73 V N 5.451 125.246 119.914 -0.198 0.000 2.334 73 V HA 0.317 4.438 4.120 0.002 0.000 0.281 73 V C -0.107 175.902 176.094 -0.143 0.000 1.016 73 V CA -0.688 61.558 62.300 -0.090 0.000 0.832 73 V CB 1.275 33.084 31.823 -0.023 0.000 0.999 73 V HN 0.717 nan 8.190 nan 0.000 0.439 74 K N 4.111 124.436 120.400 -0.126 0.000 2.164 74 K HA 0.384 4.705 4.320 0.002 0.000 0.258 74 K C -0.368 176.121 176.600 -0.185 0.000 0.951 74 K CA -0.682 55.443 56.287 -0.271 0.000 0.844 74 K CB 1.235 33.403 32.500 -0.554 0.000 1.099 74 K HN 0.712 nan 8.250 nan 0.000 0.435 75 N N 3.842 122.429 118.700 -0.189 0.000 2.437 75 N HA 0.075 4.816 4.740 0.002 0.000 0.259 75 N C -0.352 175.104 175.510 -0.090 0.000 0.983 75 N CA -0.307 52.727 53.050 -0.026 0.000 0.937 75 N CB 0.502 39.010 38.487 0.035 0.000 1.122 75 N HN 0.652 nan 8.380 nan 0.000 0.499 76 W N 2.202 123.578 121.300 0.127 0.000 3.180 76 W HA 0.149 4.811 4.660 0.002 0.000 0.254 76 W C 1.984 178.540 176.519 0.063 0.000 1.318 76 W CA -0.241 57.166 57.345 0.104 0.000 1.608 76 W CB 0.358 29.904 29.460 0.144 0.000 1.124 76 W HN 0.674 nan 8.180 nan 0.000 0.694 77 E N 0.218 120.534 120.200 0.193 0.000 2.140 77 E HA -0.058 4.293 4.350 0.002 0.000 0.191 77 E C 1.521 178.139 176.600 0.030 0.000 0.973 77 E CA 0.954 57.380 56.400 0.043 0.000 0.829 77 E CB -0.017 29.678 29.700 -0.009 0.000 0.781 77 E HN 0.269 nan 8.360 nan 0.000 0.466 78 L N -1.278 119.958 121.223 0.021 0.000 2.817 78 L HA 0.426 4.767 4.340 0.002 0.000 0.248 78 L C 1.323 178.165 176.870 -0.045 0.000 1.133 78 L CA 0.275 55.111 54.840 -0.007 0.000 0.935 78 L CB 1.132 43.191 42.059 0.000 0.000 1.266 78 L HN 0.284 nan 8.230 nan 0.000 0.535 79 G N 0.976 109.719 108.800 -0.095 0.000 2.155 79 G HA2 -0.336 3.625 3.960 0.002 0.000 0.257 79 G HA3 -0.336 3.625 3.960 0.002 0.000 0.257 79 G C 0.429 175.224 174.900 -0.176 0.000 0.983 79 G CA 0.550 45.546 45.100 -0.174 0.000 0.676 79 G HN 0.490 nan 8.290 nan 0.000 0.528 80 S N -0.737 114.879 115.700 -0.139 0.000 2.603 80 S HA 0.768 5.239 4.470 0.002 0.000 0.268 80 S C 0.015 174.511 174.600 -0.174 0.000 1.317 80 S CA -0.300 57.827 58.200 -0.121 0.000 1.012 80 S CB 1.779 64.935 63.200 -0.073 0.000 0.926 80 S HN 0.765 nan 8.310 nan 0.000 0.539 81 I N 1.758 122.226 120.570 -0.171 0.000 2.644 81 I HA 0.376 4.547 4.170 0.002 0.000 0.291 81 I C -0.166 175.794 176.117 -0.261 0.000 1.180 81 I CA -0.352 60.800 61.300 -0.246 0.000 1.040 81 I CB 2.610 40.445 38.000 -0.275 0.000 1.255 81 I HN 1.031 nan 8.210 nan 0.000 0.422 82 T N 1.411 115.777 114.554 -0.314 0.000 2.858 82 T HA 0.667 5.018 4.350 0.002 0.000 0.285 82 T C -1.189 173.225 174.700 -0.478 0.000 1.052 82 T CA -0.765 61.173 62.100 -0.269 0.000 1.009 82 T CB 1.734 70.539 68.868 -0.105 0.000 1.241 82 T HN 0.278 nan 8.240 nan 0.000 0.542 83 Y N -0.149 120.138 120.300 -0.022 0.000 2.361 83 Y HA 0.435 4.986 4.550 0.002 0.000 0.337 83 Y C -0.180 175.711 175.900 -0.014 0.000 0.965 83 Y CA -1.057 57.039 58.100 -0.006 0.000 1.091 83 Y CB 1.751 40.194 38.460 -0.028 0.000 1.182 83 Y HN 0.697 nan 8.280 nan 0.000 0.450 84 D N 1.832 122.334 120.400 0.170 0.000 2.317 84 D HA 0.072 4.713 4.640 0.002 0.000 0.252 84 D C 0.799 177.173 176.300 0.122 0.000 1.174 84 D CA 0.302 54.377 54.000 0.125 0.000 0.866 84 D CB 1.472 42.364 40.800 0.152 0.000 1.127 84 D HN 0.790 nan 8.370 nan 0.000 0.467 85 T N 1.189 115.735 114.554 -0.013 0.000 2.985 85 T HA -0.037 4.314 4.350 0.002 0.000 0.254 85 T C 1.826 176.531 174.700 0.008 0.000 1.021 85 T CA -0.243 61.781 62.100 -0.128 0.000 0.957 85 T CB 0.008 68.552 68.868 -0.541 0.000 1.047 85 T HN 0.229 nan 8.240 nan 0.000 0.511 86 L N 2.532 123.754 121.223 -0.002 0.000 2.127 86 L HA 0.037 4.378 4.340 0.002 0.000 0.211 86 L C 2.627 179.419 176.870 -0.130 0.000 1.089 86 L CA 1.518 56.364 54.840 0.011 0.000 0.757 86 L CB -0.902 41.227 42.059 0.117 0.000 0.899 86 L HN 0.731 nan 8.230 nan 0.000 0.434 87 C N -2.120 116.944 119.300 -0.393 0.000 2.466 87 C HA 0.189 4.650 4.460 0.002 0.000 0.283 87 C C 2.635 177.398 174.990 -0.378 0.000 1.472 87 C CA 0.046 58.491 59.018 -0.954 0.000 1.765 87 C CB -2.214 24.895 27.740 -1.052 0.000 1.724 87 C HN 0.533 nan 8.230 nan 0.000 0.560 88 A N 0.449 123.210 122.820 -0.099 0.000 2.123 88 A HA 0.022 4.343 4.320 0.002 0.000 0.214 88 A C 2.165 179.741 177.584 -0.013 0.000 1.152 88 A CA 0.786 52.808 52.037 -0.026 0.000 0.728 88 A CB -0.330 18.733 19.000 0.104 0.000 0.814 88 A HN 0.678 nan 8.150 nan 0.000 0.464 89 Q N 0.457 120.255 119.800 -0.004 0.000 2.466 89 Q HA 0.093 4.434 4.340 0.002 0.000 0.210 89 Q C 0.394 176.420 176.000 0.044 0.000 0.961 89 Q CA 0.197 56.018 55.803 0.031 0.000 0.953 89 Q CB -0.755 28.014 28.738 0.052 0.000 1.011 89 Q HN 0.406 nan 8.270 nan 0.000 0.516 90 S N 1.532 117.244 115.700 0.019 0.000 2.465 90 S HA 0.065 4.536 4.470 0.002 0.000 0.280 90 S C 0.866 175.488 174.600 0.037 0.000 1.232 90 S CA -0.180 58.056 58.200 0.059 0.000 1.066 90 S CB 0.394 63.634 63.200 0.067 0.000 0.929 90 S HN 0.143 nan 8.310 nan 0.000 0.494 91 Q N 2.533 122.361 119.800 0.047 0.000 2.319 91 Q HA 0.232 4.573 4.340 0.002 0.000 0.209 91 Q C -0.058 175.961 176.000 0.032 0.000 0.884 91 Q CA 0.367 56.191 55.803 0.035 0.000 0.938 91 Q CB 0.442 29.204 28.738 0.040 0.000 1.098 91 Q HN 0.642 nan 8.270 nan 0.000 0.517 92 Q N 1.085 120.909 119.800 0.040 0.000 2.316 92 Q HA 0.232 4.573 4.340 0.002 0.000 0.264 92 Q C -0.941 175.083 176.000 0.040 0.000 0.987 92 Q CA -0.291 55.533 55.803 0.035 0.000 0.852 92 Q CB 1.771 30.529 28.738 0.033 0.000 1.287 92 Q HN 0.100 nan 8.270 nan 0.000 0.448 93 D N 1.067 121.485 120.400 0.030 0.000 2.304 93 D HA 0.372 5.013 4.640 0.002 0.000 0.247 93 D C 0.256 176.577 176.300 0.035 0.000 1.089 93 D CA 0.149 54.168 54.000 0.031 0.000 0.910 93 D CB 1.362 42.174 40.800 0.021 0.000 1.199 93 D HN 0.636 nan 8.370 nan 0.000 0.426 94 G N 0.545 109.370 108.800 0.041 0.000 2.671 94 G HA2 0.420 4.381 3.960 0.002 0.000 0.275 94 G HA3 0.420 4.381 3.960 0.002 0.000 0.275 94 G C -1.576 173.344 174.900 0.033 0.000 1.368 94 G CA -0.623 44.501 45.100 0.040 0.000 1.044 94 G HN 0.321 nan 8.290 nan 0.000 0.543 95 P HA 0.192 nan 4.420 nan 0.000 0.239 95 P C 0.356 177.671 177.300 0.025 0.000 1.188 95 P CA -0.078 63.038 63.100 0.027 0.000 0.794 95 P CB 0.163 31.881 31.700 0.030 0.000 0.937 96 C N 0.996 120.314 119.300 0.029 0.000 2.604 96 C HA 0.536 4.997 4.460 0.002 0.000 0.396 96 C C 1.138 176.140 174.990 0.019 0.000 1.282 96 C CA 0.089 59.123 59.018 0.025 0.000 2.292 96 C CB 0.355 28.113 27.740 0.030 0.000 2.633 96 C HN 0.405 nan 8.230 nan 0.000 0.620 97 T N -1.284 113.279 114.554 0.014 0.000 2.887 97 T HA 0.460 4.811 4.350 0.002 0.000 0.292 97 T C -2.275 172.430 174.700 0.007 0.000 1.087 97 T CA -1.236 60.869 62.100 0.009 0.000 1.009 97 T CB 1.304 70.176 68.868 0.006 0.000 1.203 97 T HN 0.305 nan 8.240 nan 0.000 0.518 98 P HA -0.063 nan 4.420 nan 0.000 0.220 98 P C 1.379 178.679 177.300 0.001 0.000 1.144 98 P CA 0.847 63.948 63.100 0.002 0.000 0.800 98 P CB 0.054 31.753 31.700 -0.002 0.000 0.772 99 R N -0.167 120.334 120.500 0.002 0.000 2.140 99 R HA 0.013 4.354 4.340 0.002 0.000 0.213 99 R C 0.446 176.747 176.300 0.001 0.000 1.059 99 R CA 0.581 56.681 56.100 0.001 0.000 1.000 99 R CB 0.227 30.528 30.300 0.001 0.000 0.910 99 R HN 0.059 nan 8.270 nan 0.000 0.455 100 R N 0.360 120.862 120.500 0.003 0.000 2.561 100 R HA 0.183 4.524 4.340 0.002 0.000 0.266 100 R C -1.740 174.565 176.300 0.008 0.000 1.091 100 R CA -0.712 55.391 56.100 0.004 0.000 0.927 100 R CB 0.075 30.377 30.300 0.004 0.000 1.240 100 R HN 0.087 nan 8.270 nan 0.000 0.449 101 C N 3.610 122.914 119.300 0.007 0.000 2.435 101 C HA 0.517 4.978 4.460 0.002 0.000 0.375 101 C C 0.360 175.361 174.990 0.017 0.000 1.281 101 C CA -0.461 58.564 59.018 0.012 0.000 1.963 101 C CB -0.469 27.275 27.740 0.006 0.000 2.490 101 C HN 0.680 nan 8.230 nan 0.000 0.557 102 L N 6.023 127.262 121.223 0.026 0.000 3.202 102 L HA 0.345 4.686 4.340 0.002 0.000 0.278 102 L C 1.931 178.829 176.870 0.047 0.000 1.268 102 L CA 0.611 55.471 54.840 0.032 0.000 1.034 102 L CB -0.117 41.959 42.059 0.028 0.000 1.407 102 L HN 1.035 nan 8.230 nan 0.000 0.581 103 G N -0.737 108.093 108.800 0.051 0.000 2.625 103 G HA2 -0.184 3.777 3.960 0.002 0.000 0.214 103 G HA3 -0.184 3.777 3.960 0.002 0.000 0.214 103 G C 1.352 176.315 174.900 0.105 0.000 1.132 103 G CA 1.052 46.194 45.100 0.070 0.000 0.782 103 G HN 0.507 nan 8.290 nan 0.000 0.538 104 S N -0.338 115.424 115.700 0.103 0.000 2.535 104 S HA 0.315 4.786 4.470 0.002 0.000 0.214 104 S C 0.911 175.601 174.600 0.149 0.000 0.980 104 S CA -0.558 57.728 58.200 0.144 0.000 0.907 104 S CB -0.048 63.219 63.200 0.111 0.000 0.790 104 S HN 0.108 nan 8.310 nan 0.000 0.510 105 L N 2.339 123.626 121.223 0.107 0.000 2.453 105 L HA 0.181 4.522 4.340 0.002 0.000 0.272 105 L C 1.509 178.455 176.870 0.127 0.000 1.182 105 L CA -0.322 54.575 54.840 0.095 0.000 0.858 105 L CB 0.644 42.735 42.059 0.053 0.000 1.120 105 L HN 0.072 nan 8.230 nan 0.000 0.474 106 V N 3.576 123.574 119.914 0.140 0.000 2.548 106 V HA -0.133 3.988 4.120 0.002 0.000 0.249 106 V C 0.495 176.592 176.094 0.005 0.000 1.055 106 V CA 1.296 63.696 62.300 0.167 0.000 1.065 106 V CB -0.525 31.406 31.823 0.181 0.000 0.681 106 V HN 0.670 nan 8.190 nan 0.000 0.462 107 L N -4.452 116.749 121.223 -0.037 0.000 2.409 107 L HA 0.645 4.986 4.340 0.002 0.000 0.255 107 L C -1.783 175.080 176.870 -0.012 0.000 1.027 107 L CA -1.751 53.047 54.840 -0.071 0.000 0.834 107 L CB -0.514 41.405 42.059 -0.233 0.000 1.426 107 L HN -0.259 nan 8.230 nan 0.000 0.411 108 P HA -0.112 nan 4.420 nan 0.000 0.205 108 P C -0.161 177.139 177.300 0.000 0.000 1.181 108 P CA 1.442 64.552 63.100 0.017 0.000 0.933 108 P CB -0.137 31.583 31.700 0.034 0.000 0.775 122 A N 0.688 123.516 122.820 0.013 0.000 1.971 122 A HA -0.269 4.051 4.320 0.002 0.000 0.222 122 A C 1.644 179.235 177.584 0.012 0.000 1.182 122 A CA 2.500 54.545 52.037 0.015 0.000 0.649 122 A CB -0.504 18.502 19.000 0.011 0.000 0.818 122 A HN 0.747 nan 8.150 nan 0.000 0.458 123 E N -0.868 119.338 120.200 0.010 0.000 2.028 123 E HA -0.230 4.121 4.350 0.002 0.000 0.191 123 E C 2.303 178.911 176.600 0.014 0.000 0.988 123 E CA 1.464 57.870 56.400 0.009 0.000 0.799 123 E CB -0.244 29.460 29.700 0.007 0.000 0.755 123 E HN 0.737 nan 8.360 nan 0.000 0.447 124 Q N 0.596 120.405 119.800 0.016 0.000 2.084 124 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 124 Q C 2.151 178.169 176.000 0.031 0.000 0.978 124 Q CA 0.989 56.804 55.803 0.021 0.000 0.844 124 Q CB -0.168 28.580 28.738 0.016 0.000 0.898 124 Q HN 0.159 nan 8.270 nan 0.000 0.426 125 L N -0.192 121.052 121.223 0.036 0.000 2.056 125 L HA -0.066 4.275 4.340 0.002 0.000 0.207 125 L C 1.886 178.791 176.870 0.058 0.000 1.078 125 L CA 1.434 56.311 54.840 0.062 0.000 0.749 125 L CB -0.489 41.614 42.059 0.073 0.000 0.901 125 L HN 0.271 nan 8.230 nan 0.000 0.433 126 L N -1.002 120.234 121.223 0.022 0.000 2.093 126 L HA -0.180 4.161 4.340 0.002 0.000 0.208 126 L C 2.500 179.370 176.870 -0.001 0.000 1.085 126 L CA 1.638 56.469 54.840 -0.015 0.000 0.755 126 L CB -0.264 41.783 42.059 -0.019 0.000 0.904 126 L HN 0.512 nan 8.230 nan 0.000 0.435 127 S N -1.913 113.800 115.700 0.022 0.000 2.395 127 S HA -0.155 4.316 4.470 0.002 0.000 0.225 127 S C 1.844 176.483 174.600 0.065 0.000 1.027 127 S CA 0.493 58.714 58.200 0.035 0.000 0.965 127 S CB -0.346 62.872 63.200 0.030 0.000 0.812 127 S HN 0.481 nan 8.310 nan 0.000 0.482 128 Q N 1.242 121.088 119.800 0.076 0.000 2.124 128 Q HA 0.016 4.357 4.340 0.002 0.000 0.202 128 Q C 2.498 178.605 176.000 0.178 0.000 0.977 128 Q CA 1.452 57.322 55.803 0.112 0.000 0.850 128 Q CB -0.477 28.316 28.738 0.092 0.000 0.901 128 Q HN 0.735 nan 8.270 nan 0.000 0.429 129 A N 1.046 123.955 122.820 0.149 0.000 1.841 129 A HA -0.173 4.148 4.320 0.002 0.000 0.214 129 A C 1.951 179.623 177.584 0.148 0.000 1.195 129 A CA 1.170 53.304 52.037 0.161 0.000 0.611 129 A CB -0.480 18.437 19.000 -0.137 0.000 0.835 129 A HN 0.193 nan 8.150 nan 0.000 0.443 130 R N -0.554 119.980 120.500 0.058 0.000 2.134 130 R HA -0.258 4.083 4.340 0.002 0.000 0.248 130 R C 2.017 178.392 176.300 0.125 0.000 1.143 130 R CA 2.130 58.272 56.100 0.070 0.000 0.957 130 R CB -0.626 29.694 30.300 0.033 0.000 0.867 130 R HN 0.724 nan 8.270 nan 0.000 0.441 131 D N -0.455 120.026 120.400 0.136 0.000 2.117 131 D HA -0.187 4.454 4.640 0.002 0.000 0.197 131 D C 1.653 178.070 176.300 0.195 0.000 0.987 131 D CA 1.021 55.109 54.000 0.147 0.000 0.829 131 D CB -0.062 40.820 40.800 0.136 0.000 0.961 131 D HN 0.177 nan 8.370 nan 0.000 0.460 132 F N 0.572 120.606 119.950 0.140 0.000 2.186 132 F HA -0.044 4.484 4.527 0.002 0.000 0.299 132 F C 1.779 177.719 175.800 0.234 0.000 1.090 132 F CA 0.876 58.990 58.000 0.190 0.000 1.307 132 F CB -0.058 39.053 39.000 0.186 0.000 1.019 132 F HN -0.018 nan 8.300 nan 0.000 0.489 133 I N 0.875 121.444 120.570 -0.001 0.000 2.252 133 I HA -0.265 3.906 4.170 0.002 0.000 0.245 133 I C 1.898 178.040 176.117 0.041 0.000 1.102 133 I CA 1.061 62.355 61.300 -0.011 0.000 1.385 133 I CB -1.569 36.555 38.000 0.206 0.000 1.064 133 I HN 0.212 nan 8.210 nan 0.000 0.414 134 N N 0.995 119.760 118.700 0.109 0.000 2.205 134 N HA -0.197 4.544 4.740 0.002 0.000 0.186 134 N C 1.829 177.305 175.510 -0.056 0.000 1.015 134 N CA 1.056 54.156 53.050 0.084 0.000 0.862 134 N CB -0.272 38.304 38.487 0.149 0.000 0.986 134 N HN 0.512 nan 8.380 nan 0.000 0.429 135 Q N -0.925 118.840 119.800 -0.058 0.000 2.167 135 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 135 Q C 1.581 177.408 176.000 -0.287 0.000 0.970 135 Q CA 0.869 56.648 55.803 -0.040 0.000 0.855 135 Q CB -0.071 28.758 28.738 0.153 0.000 0.911 135 Q HN 0.497 nan 8.270 nan 0.000 0.438 136 Y N -0.647 119.275 120.300 -0.629 0.000 2.243 136 Y HA -0.205 4.346 4.550 0.002 0.000 0.293 136 Y C 1.412 176.799 175.900 -0.855 0.000 1.124 136 Y CA 1.344 58.805 58.100 -1.064 0.000 1.159 136 Y CB -0.193 37.688 38.460 -0.965 0.000 1.008 136 Y HN 0.033 nan 8.280 nan 0.000 0.527 137 Y N -0.941 118.966 120.300 -0.655 0.000 2.395 137 Y HA -0.118 4.433 4.550 0.002 0.000 0.293 137 Y C 2.957 178.528 175.900 -0.548 0.000 1.123 137 Y CA 1.403 59.090 58.100 -0.687 0.000 1.227 137 Y CB -0.406 37.535 38.460 -0.864 0.000 1.012 137 Y HN 0.148 nan 8.280 nan 0.000 0.552 138 S N -0.506 114.999 115.700 -0.325 0.000 2.356 138 S HA -0.223 4.248 4.470 0.002 0.000 0.223 138 S C 2.361 176.781 174.600 -0.299 0.000 1.032 138 S CA 1.560 59.622 58.200 -0.230 0.000 1.005 138 S CB -0.642 62.476 63.200 -0.137 0.000 0.867 138 S HN 0.582 nan 8.310 nan 0.000 0.449 139 S N 1.329 116.738 115.700 -0.485 0.000 2.469 139 S HA -0.062 4.409 4.470 0.002 0.000 0.238 139 S C 1.234 175.576 174.600 -0.430 0.000 0.998 139 S CA 1.063 58.988 58.200 -0.458 0.000 0.957 139 S CB -0.755 61.961 63.200 -0.806 0.000 0.764 139 S HN 0.752 nan 8.310 nan 0.000 0.514 140 I N -1.782 118.462 120.570 -0.543 0.000 3.569 140 I HA 0.387 4.558 4.170 0.002 0.000 0.334 140 I C 0.052 176.016 176.117 -0.255 0.000 1.570 140 I CA -0.885 60.172 61.300 -0.406 0.000 1.082 140 I CB 0.111 37.783 38.000 -0.546 0.000 1.323 140 I HN 0.049 nan 8.210 nan 0.000 0.489 141 K N 1.385 121.664 120.400 -0.202 0.000 3.903 141 K HA -0.219 4.102 4.320 0.002 0.000 0.275 141 K C -0.580 175.975 176.600 -0.076 0.000 0.825 141 K CA 0.860 57.076 56.287 -0.119 0.000 0.684 141 K CB -1.208 31.243 32.500 -0.081 0.000 1.707 141 K HN 0.608 nan 8.250 nan 0.000 0.435 142 R N 0.564 121.028 120.500 -0.059 0.000 2.629 142 R HA 0.124 4.465 4.340 0.002 0.000 0.408 142 R C -0.445 175.874 176.300 0.031 0.000 1.057 142 R CA -0.345 55.770 56.100 0.024 0.000 1.119 142 R CB 0.624 31.000 30.300 0.128 0.000 1.403 142 R HN 0.280 nan 8.270 nan 0.000 0.576 143 S N 0.514 116.215 115.700 0.001 0.000 2.596 143 S HA 0.214 4.685 4.470 0.002 0.000 0.298 143 S C 1.349 176.053 174.600 0.174 0.000 1.255 143 S CA 1.322 59.577 58.200 0.092 0.000 1.083 143 S CB 0.377 63.602 63.200 0.042 0.000 0.837 143 S HN 0.701 nan 8.310 nan 0.000 0.499 144 G N 2.805 111.815 108.800 0.350 0.000 2.225 144 G HA2 -0.325 3.636 3.960 0.002 0.000 0.254 144 G HA3 -0.325 3.636 3.960 0.002 0.000 0.254 144 G C 0.428 175.314 174.900 -0.023 0.000 0.988 144 G CA 0.311 45.433 45.100 0.037 0.000 0.625 144 G HN 1.124 nan 8.290 nan 0.000 0.527 145 S N -0.373 115.335 115.700 0.013 0.000 2.634 145 S HA 0.480 4.951 4.470 0.002 0.000 0.254 145 S C 1.383 175.944 174.600 -0.065 0.000 1.299 145 S CA 0.742 58.928 58.200 -0.023 0.000 0.974 145 S CB 0.922 64.120 63.200 -0.002 0.000 1.001 145 S HN 0.238 nan 8.310 nan 0.000 0.584 146 Q N 0.671 120.443 119.800 -0.047 0.000 1.927 146 Q HA -0.125 4.216 4.340 0.002 0.000 0.210 146 Q C 2.682 178.637 176.000 -0.075 0.000 1.001 146 Q CA 2.303 58.076 55.803 -0.051 0.000 0.862 146 Q CB -1.479 27.246 28.738 -0.021 0.000 0.934 146 Q HN 0.955 nan 8.270 nan 0.000 0.420 147 A N 0.066 122.862 122.820 -0.042 0.000 2.084 147 A HA -0.247 4.074 4.320 0.002 0.000 0.221 147 A C 1.949 179.389 177.584 -0.240 0.000 1.161 147 A CA 2.022 54.047 52.037 -0.020 0.000 0.653 147 A CB -0.917 18.169 19.000 0.145 0.000 0.802 147 A HN 0.649 nan 8.150 nan 0.000 0.457 148 H N -1.387 117.275 119.070 -0.681 0.000 2.363 148 H HA -0.069 4.488 4.556 0.002 0.000 0.301 148 H C 1.970 177.024 175.328 -0.457 0.000 1.074 148 H CA 0.924 56.319 56.048 -1.088 0.000 1.354 148 H CB 0.186 29.380 29.762 -0.947 0.000 1.397 148 H HN 0.387 nan 8.280 nan 0.000 0.516 149 E N 1.131 121.147 120.200 -0.305 0.000 2.031 149 E HA -0.166 4.185 4.350 0.002 0.000 0.193 149 E C 2.114 178.626 176.600 -0.146 0.000 0.994 149 E CA 1.115 57.363 56.400 -0.252 0.000 0.800 149 E CB -0.245 29.349 29.700 -0.177 0.000 0.752 149 E HN 0.643 nan 8.360 nan 0.000 0.447 150 E N 0.149 120.294 120.200 -0.092 0.000 2.204 150 E HA -0.193 4.158 4.350 0.002 0.000 0.195 150 E C 2.124 178.721 176.600 -0.005 0.000 0.990 150 E CA 0.751 57.129 56.400 -0.036 0.000 0.821 150 E CB -0.003 29.691 29.700 -0.010 0.000 0.750 150 E HN -0.087 nan 8.360 nan 0.000 0.477 151 R N 1.051 121.557 120.500 0.009 0.000 2.090 151 R HA -0.040 4.301 4.340 0.002 0.000 0.228 151 R C 1.974 178.309 176.300 0.058 0.000 1.110 151 R CA 0.973 57.126 56.100 0.088 0.000 0.973 151 R CB -0.471 29.968 30.300 0.231 0.000 0.869 151 R HN 0.146 nan 8.270 nan 0.000 0.440 152 L N 0.185 121.409 121.223 0.003 0.000 2.017 152 L HA -0.178 4.163 4.340 0.002 0.000 0.208 152 L C 2.550 179.393 176.870 -0.045 0.000 1.073 152 L CA 1.690 56.511 54.840 -0.031 0.000 0.745 152 L CB -0.446 41.553 42.059 -0.099 0.000 0.894 152 L HN 0.296 nan 8.230 nan 0.000 0.432 153 Q N -0.415 119.357 119.800 -0.046 0.000 2.135 153 Q HA -0.268 4.073 4.340 0.002 0.000 0.204 153 Q C 2.135 178.127 176.000 -0.014 0.000 0.981 153 Q CA 1.575 57.358 55.803 -0.034 0.000 0.856 153 Q CB -0.086 28.633 28.738 -0.033 0.000 0.902 153 Q HN 0.507 nan 8.270 nan 0.000 0.425 154 E N -0.306 119.897 120.200 0.005 0.000 2.058 154 E HA -0.186 4.165 4.350 0.002 0.000 0.194 154 E C 2.019 178.634 176.600 0.024 0.000 0.997 154 E CA 1.383 57.802 56.400 0.032 0.000 0.801 154 E CB 0.140 29.878 29.700 0.064 0.000 0.746 154 E HN 0.134 nan 8.360 nan 0.000 0.450 155 V N 1.592 121.489 119.914 -0.028 0.000 2.295 155 V HA -0.249 3.872 4.120 0.002 0.000 0.246 155 V C 2.110 178.130 176.094 -0.122 0.000 1.049 155 V CA 1.840 64.050 62.300 -0.150 0.000 1.024 155 V CB -0.525 31.103 31.823 -0.325 0.000 0.648 155 V HN 0.265 nan 8.190 nan 0.000 0.447 156 E N 0.721 120.872 120.200 -0.083 0.000 2.058 156 E HA -0.254 4.097 4.350 0.002 0.000 0.194 156 E C 2.363 178.950 176.600 -0.021 0.000 0.997 156 E CA 1.573 57.941 56.400 -0.054 0.000 0.801 156 E CB -0.400 29.275 29.700 -0.041 0.000 0.746 156 E HN 0.596 nan 8.360 nan 0.000 0.450 157 A N 1.488 124.304 122.820 -0.006 0.000 1.902 157 A HA -0.241 4.080 4.320 0.002 0.000 0.217 157 A C 2.076 179.682 177.584 0.036 0.000 1.181 157 A CA 1.707 53.753 52.037 0.015 0.000 0.623 157 A CB -0.445 18.567 19.000 0.021 0.000 0.818 157 A HN 0.248 nan 8.150 nan 0.000 0.443 158 E N -0.430 119.803 120.200 0.054 0.000 2.107 158 E HA -0.089 4.262 4.350 0.002 0.000 0.191 158 E C 1.878 178.534 176.600 0.094 0.000 0.982 158 E CA 1.126 57.587 56.400 0.101 0.000 0.809 158 E CB -0.034 29.772 29.700 0.175 0.000 0.756 158 E HN 0.345 nan 8.360 nan 0.000 0.459 159 V N 1.193 121.146 119.914 0.064 0.000 2.358 159 V HA -0.246 3.875 4.120 0.002 0.000 0.246 159 V C 2.405 178.521 176.094 0.038 0.000 1.047 159 V CA 1.665 63.999 62.300 0.057 0.000 1.035 159 V CB -0.784 31.052 31.823 0.022 0.000 0.658 159 V HN 0.383 nan 8.190 nan 0.000 0.452 160 A N 0.473 123.308 122.820 0.025 0.000 1.865 160 A HA -0.227 4.094 4.320 0.002 0.000 0.217 160 A C 2.420 180.020 177.584 0.027 0.000 1.191 160 A CA 2.594 54.643 52.037 0.020 0.000 0.623 160 A CB -0.749 18.259 19.000 0.013 0.000 0.826 160 A HN 0.567 nan 8.150 nan 0.000 0.444 161 S N -1.369 114.352 115.700 0.036 0.000 2.470 161 S HA -0.001 4.470 4.470 0.002 0.000 0.225 161 S C 1.598 176.224 174.600 0.043 0.000 1.006 161 S CA 1.402 59.625 58.200 0.037 0.000 0.934 161 S CB -0.055 63.170 63.200 0.041 0.000 0.778 161 S HN 0.902 nan 8.310 nan 0.000 0.517 162 T N -3.106 111.479 114.554 0.052 0.000 3.041 162 T HA 0.476 4.827 4.350 0.002 0.000 0.276 162 T C 1.445 176.171 174.700 0.044 0.000 0.948 162 T CA 0.791 62.925 62.100 0.056 0.000 0.885 162 T CB 0.295 69.213 68.868 0.083 0.000 1.175 162 T HN 0.524 nan 8.240 nan 0.000 0.529 163 G N 0.481 109.306 108.800 0.041 0.000 2.220 163 G HA2 -0.233 3.728 3.960 0.002 0.000 0.269 163 G HA3 -0.233 3.728 3.960 0.002 0.000 0.269 163 G C 0.236 175.158 174.900 0.037 0.000 0.977 163 G CA 0.821 45.940 45.100 0.033 0.000 0.634 163 G HN 1.067 nan 8.290 nan 0.000 0.539 164 T N -1.568 113.013 114.554 0.045 0.000 2.671 164 T HA 0.702 5.053 4.350 0.002 0.000 0.300 164 T C -1.211 173.548 174.700 0.098 0.000 1.238 164 T CA 0.407 62.526 62.100 0.033 0.000 1.020 164 T CB 1.516 70.314 68.868 -0.117 0.000 1.503 164 T HN 1.528 nan 8.240 nan 0.000 0.497 165 Y N -0.782 119.373 120.300 -0.242 0.000 2.764 165 Y HA 0.837 5.388 4.550 0.002 0.000 0.331 165 Y C -1.558 174.037 175.900 -0.508 0.000 1.280 165 Y CA -1.174 56.800 58.100 -0.209 0.000 1.065 165 Y CB 0.632 39.077 38.460 -0.025 0.000 1.319 165 Y HN 0.809 nan 8.280 nan 0.000 0.453 166 H N 0.118 119.153 119.070 -0.059 0.000 2.865 166 H HA 0.721 5.278 4.556 0.002 0.000 0.372 166 H C -1.072 174.263 175.328 0.011 0.000 1.173 166 H CA -0.948 55.014 56.048 -0.143 0.000 1.147 166 H CB 1.899 31.647 29.762 -0.023 0.000 1.805 166 H HN 0.724 nan 8.280 nan 0.000 0.553 167 L N 1.650 122.943 121.223 0.118 0.000 2.379 167 L HA 0.505 4.846 4.340 0.002 0.000 0.269 167 L C 0.226 177.161 176.870 0.109 0.000 1.084 167 L CA -1.146 53.781 54.840 0.144 0.000 0.802 167 L CB 0.655 42.770 42.059 0.094 0.000 1.175 167 L HN 0.376 nan 8.230 nan 0.000 0.448 168 R N 1.009 121.553 120.500 0.073 0.000 2.459 168 R HA 0.098 4.439 4.340 0.002 0.000 0.281 168 R C 0.767 177.060 176.300 -0.013 0.000 1.050 168 R CA -0.450 55.663 56.100 0.023 0.000 1.055 168 R CB 0.802 31.102 30.300 -0.001 0.000 1.045 168 R HN 0.676 nan 8.270 nan 0.000 0.495 169 E N 1.584 121.776 120.200 -0.012 0.000 2.086 169 E HA -0.301 4.050 4.350 0.002 0.000 0.205 169 E C 1.357 177.944 176.600 -0.022 0.000 1.027 169 E CA 2.783 59.169 56.400 -0.024 0.000 0.830 169 E CB 0.096 29.787 29.700 -0.015 0.000 0.751 169 E HN 0.688 nan 8.360 nan 0.000 0.456 170 S N -0.118 115.573 115.700 -0.016 0.000 2.368 170 S HA -0.219 4.252 4.470 0.002 0.000 0.225 170 S C 1.894 176.505 174.600 0.018 0.000 1.030 170 S CA 1.333 59.548 58.200 0.024 0.000 0.999 170 S CB -0.430 62.801 63.200 0.053 0.000 0.844 170 S HN 0.379 nan 8.310 nan 0.000 0.459 171 E N 1.038 121.131 120.200 -0.177 0.000 2.058 171 E HA -0.115 4.236 4.350 0.002 0.000 0.194 171 E C 2.056 178.770 176.600 0.190 0.000 0.997 171 E CA 1.256 57.554 56.400 -0.169 0.000 0.801 171 E CB -0.395 29.194 29.700 -0.187 0.000 0.746 171 E HN 0.409 nan 8.360 nan 0.000 0.450 172 L N 0.821 122.073 121.223 0.050 0.000 1.971 172 L HA -0.234 4.107 4.340 0.002 0.000 0.215 172 L C 2.323 179.187 176.870 -0.010 0.000 1.072 172 L CA 1.613 56.423 54.840 -0.050 0.000 0.758 172 L CB -0.595 41.375 42.059 -0.149 0.000 0.889 172 L HN -0.013 nan 8.230 nan 0.000 0.433 173 V N -0.398 119.528 119.914 0.019 0.000 2.380 173 V HA -0.348 3.773 4.120 0.002 0.000 0.251 173 V C 2.284 178.471 176.094 0.155 0.000 1.063 173 V CA 2.200 64.525 62.300 0.042 0.000 1.055 173 V CB -1.016 30.832 31.823 0.042 0.000 0.657 173 V HN 0.595 nan 8.190 nan 0.000 0.455 174 F N 1.963 121.993 119.950 0.133 0.000 2.084 174 F HA 0.021 4.549 4.527 0.002 0.000 0.296 174 F C 2.229 178.166 175.800 0.230 0.000 1.111 174 F CA 1.670 59.803 58.000 0.221 0.000 1.224 174 F CB -1.042 38.168 39.000 0.351 0.000 0.991 174 F HN 0.123 nan 8.300 nan 0.000 0.471 175 G N -0.044 108.800 108.800 0.074 0.000 2.440 175 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 175 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 175 G C 1.827 176.580 174.900 -0.244 0.000 1.154 175 G CA 1.052 46.077 45.100 -0.125 0.000 0.767 175 G HN 0.673 nan 8.290 nan 0.000 0.552 176 A N 1.104 123.820 122.820 -0.173 0.000 1.851 176 A HA -0.067 4.254 4.320 0.002 0.000 0.216 176 A C 2.299 179.877 177.584 -0.010 0.000 1.195 176 A CA 2.098 54.049 52.037 -0.143 0.000 0.622 176 A CB -0.502 18.441 19.000 -0.097 0.000 0.831 176 A HN 0.373 nan 8.150 nan 0.000 0.444 177 K N -1.152 119.286 120.400 0.062 0.000 2.113 177 K HA -0.248 4.073 4.320 0.002 0.000 0.208 177 K C 2.335 179.013 176.600 0.131 0.000 1.047 177 K CA 1.829 58.255 56.287 0.232 0.000 0.928 177 K CB -0.133 32.536 32.500 0.282 0.000 0.716 177 K HN 0.484 nan 8.250 nan 0.000 0.446 178 Q N 0.290 119.987 119.800 -0.171 0.000 2.123 178 Q HA 0.015 4.355 4.340 0.002 0.000 0.199 178 Q C 1.838 177.705 176.000 -0.222 0.000 0.966 178 Q CA 1.424 57.032 55.803 -0.326 0.000 0.845 178 Q CB -0.069 28.308 28.738 -0.602 0.000 0.907 178 Q HN 0.331 nan 8.270 nan 0.000 0.439 179 A N -0.721 121.971 122.820 -0.214 0.000 1.969 179 A HA -0.157 4.164 4.320 0.002 0.000 0.218 179 A C 1.754 179.403 177.584 0.108 0.000 1.169 179 A CA 1.273 53.151 52.037 -0.265 0.000 0.635 179 A CB -1.000 17.537 19.000 -0.772 0.000 0.810 179 A HN 0.678 nan 8.150 nan 0.000 0.445 180 W N 0.926 122.276 121.300 0.083 0.000 2.378 180 W HA -0.097 4.564 4.660 0.001 0.000 0.313 180 W C 2.258 178.757 176.519 -0.033 0.000 1.197 180 W CA 1.424 58.826 57.345 0.096 0.000 1.304 180 W CB -0.754 28.745 29.460 0.064 0.000 1.148 180 W HN 0.320 nan 8.180 nan 0.000 0.494 181 R N 0.264 120.679 120.500 -0.141 0.000 2.153 181 R HA -0.232 4.109 4.340 0.002 0.000 0.252 181 R C 1.590 177.723 176.300 -0.279 0.000 1.158 181 R CA 1.976 57.781 56.100 -0.491 0.000 0.975 181 R CB -0.624 29.118 30.300 -0.930 0.000 0.871 181 R HN 0.202 nan 8.270 nan 0.000 0.450 182 N N -0.069 118.532 118.700 -0.165 0.000 2.412 182 N HA 0.015 4.756 4.740 0.002 0.000 0.184 182 N C -0.264 175.206 175.510 -0.066 0.000 1.101 182 N CA 0.572 53.548 53.050 -0.124 0.000 0.881 182 N CB 0.387 38.802 38.487 -0.119 0.000 0.969 182 N HN 0.148 nan 8.380 nan 0.000 0.459 183 A N 2.150 124.980 122.820 0.017 0.000 2.444 183 A HA 0.249 4.569 4.320 0.002 0.000 0.287 183 A C -1.338 176.237 177.584 -0.015 0.000 1.195 183 A CA -0.915 51.136 52.037 0.022 0.000 0.858 183 A CB 0.340 19.396 19.000 0.095 0.000 1.117 183 A HN -0.017 nan 8.150 nan 0.000 0.521 184 P HA -0.069 nan 4.420 nan 0.000 0.226 184 P C 0.914 178.176 177.300 -0.062 0.000 1.153 184 P CA 1.046 64.101 63.100 -0.076 0.000 0.777 184 P CB 0.192 31.812 31.700 -0.133 0.000 0.794 185 R N -2.246 118.192 120.500 -0.103 0.000 2.427 185 R HA 0.203 4.544 4.340 0.002 0.000 0.262 185 R C -0.070 176.252 176.300 0.038 0.000 0.943 185 R CA -0.177 55.881 56.100 -0.069 0.000 1.081 185 R CB -0.189 29.890 30.300 -0.367 0.000 1.166 185 R HN 0.153 nan 8.270 nan 0.000 0.534 186 C N 0.385 119.695 119.300 0.017 0.000 2.281 186 C HA 0.286 4.747 4.460 0.002 0.000 0.325 186 C C 1.687 176.661 174.990 -0.027 0.000 1.282 186 C CA -0.632 58.420 59.018 0.057 0.000 1.640 186 C CB 0.898 28.745 27.740 0.178 0.000 2.288 186 C HN 0.278 nan 8.230 nan 0.000 0.507 187 V N 5.661 125.517 119.914 -0.096 0.000 3.608 187 V HA 0.241 4.362 4.120 0.002 0.000 0.269 187 V C 1.733 177.851 176.094 0.039 0.000 1.245 187 V CA 1.872 64.017 62.300 -0.259 0.000 1.138 187 V CB 0.099 31.756 31.823 -0.277 0.000 0.841 187 V HN 1.078 nan 8.190 nan 0.000 0.451 188 G N -0.626 108.236 108.800 0.103 0.000 3.371 188 G HA2 0.058 4.019 3.960 0.002 0.000 0.248 188 G HA3 0.058 4.019 3.960 0.002 0.000 0.248 188 G C 1.213 176.183 174.900 0.116 0.000 1.161 188 G CA -0.333 44.843 45.100 0.126 0.000 0.796 188 G HN 0.425 nan 8.290 nan 0.000 0.539 189 R N -0.248 120.234 120.500 -0.029 0.000 2.285 189 R HA 0.010 4.351 4.340 0.002 0.000 0.213 189 R C 2.040 177.938 176.300 -0.670 0.000 1.068 189 R CA 0.175 55.962 56.100 -0.523 0.000 1.004 189 R CB -0.213 29.756 30.300 -0.552 0.000 0.873 189 R HN 0.399 nan 8.270 nan 0.000 0.467 190 I N 1.216 121.556 120.570 -0.383 0.000 2.479 190 I HA -0.293 3.878 4.170 0.002 0.000 0.258 190 I C 1.656 177.679 176.117 -0.156 0.000 1.165 190 I CA 1.666 62.888 61.300 -0.130 0.000 1.422 190 I CB 0.056 38.085 38.000 0.048 0.000 1.087 190 I HN 0.122 nan 8.210 nan 0.000 0.441 191 Q N -0.401 119.245 119.800 -0.256 0.000 2.282 191 Q HA -0.035 4.306 4.340 0.002 0.000 0.206 191 Q C 1.692 177.313 176.000 -0.631 0.000 0.878 191 Q CA 0.411 56.080 55.803 -0.223 0.000 0.944 191 Q CB -0.253 28.540 28.738 0.091 0.000 1.100 191 Q HN 0.828 nan 8.270 nan 0.000 0.509 192 W N -0.008 120.580 121.300 -1.186 0.000 2.296 192 W HA -0.165 4.496 4.660 0.002 0.000 0.296 192 W C 1.147 177.350 176.519 -0.526 0.000 1.220 192 W CA 1.261 57.694 57.345 -1.520 0.000 1.223 192 W CB -1.369 27.442 29.460 -1.081 0.000 1.139 192 W HN 0.086 nan 8.180 nan 0.000 0.534 193 G N 1.141 109.301 108.800 -1.067 0.000 2.650 193 G HA2 -0.174 3.787 3.960 0.002 0.000 0.214 193 G HA3 -0.174 3.787 3.960 0.002 0.000 0.214 193 G C 0.740 175.463 174.900 -0.295 0.000 1.136 193 G CA 0.171 44.764 45.100 -0.845 0.000 0.789 193 G HN 0.244 nan 8.290 nan 0.000 0.536 194 K N 0.143 120.466 120.400 -0.128 0.000 2.357 194 K HA 0.555 4.876 4.320 0.002 0.000 0.251 194 K C -1.545 175.162 176.600 0.178 0.000 1.069 194 K CA -0.680 55.626 56.287 0.031 0.000 0.994 194 K CB 0.431 32.967 32.500 0.060 0.000 1.411 194 K HN 0.034 nan 8.250 nan 0.000 0.450 195 L N 3.201 124.497 121.223 0.122 0.000 2.528 195 L HA 0.342 4.683 4.340 0.002 0.000 0.267 195 L C -1.486 175.354 176.870 -0.050 0.000 0.961 195 L CA -0.377 54.532 54.840 0.115 0.000 0.866 195 L CB 1.915 44.118 42.059 0.239 0.000 1.248 195 L HN 0.542 nan 8.230 nan 0.000 0.404 196 Q N 3.004 122.713 119.800 -0.151 0.000 2.293 196 Q HA 0.518 4.859 4.340 0.002 0.000 0.263 196 Q C -1.433 174.161 176.000 -0.677 0.000 1.002 196 Q CA 0.115 55.638 55.803 -0.467 0.000 0.910 196 Q CB 1.105 29.420 28.738 -0.704 0.000 1.185 196 Q HN 0.552 nan 8.270 nan 0.000 0.401 197 V N 6.424 125.950 119.914 -0.647 0.000 2.347 197 V HA 0.382 4.503 4.120 0.002 0.000 0.280 197 V C -0.830 174.872 176.094 -0.654 0.000 1.021 197 V CA -0.570 61.413 62.300 -0.527 0.000 0.847 197 V CB 0.435 32.100 31.823 -0.264 0.000 0.990 197 V HN 0.630 nan 8.190 nan 0.000 0.444 198 F N 2.625 122.454 119.950 -0.202 0.000 2.391 198 F HA 0.369 4.897 4.527 0.002 0.000 0.359 198 F C 0.585 176.227 175.800 -0.264 0.000 1.122 198 F CA -1.161 56.716 58.000 -0.204 0.000 1.120 198 F CB 0.764 39.660 39.000 -0.173 0.000 1.142 198 F HN 0.403 nan 8.300 nan 0.000 0.483 199 D N 2.890 123.265 120.400 -0.041 0.000 2.358 199 D HA 0.359 5.000 4.640 0.002 0.000 0.258 199 D C 0.254 176.397 176.300 -0.262 0.000 1.223 199 D CA 0.301 54.213 54.000 -0.148 0.000 0.886 199 D CB 1.157 41.910 40.800 -0.078 0.000 1.120 199 D HN 0.657 nan 8.370 nan 0.000 0.482 200 A N 4.577 127.099 122.820 -0.497 0.000 2.609 200 A HA 0.136 4.457 4.320 0.002 0.000 0.286 200 A C 1.608 178.898 177.584 -0.490 0.000 1.138 200 A CA -0.352 51.146 52.037 -0.898 0.000 0.960 200 A CB 0.182 18.189 19.000 -1.654 0.000 1.208 200 A HN 0.547 nan 8.150 nan 0.000 0.541 201 R N 1.148 121.492 120.500 -0.261 0.000 2.328 201 R HA -0.064 4.277 4.340 0.002 0.000 0.207 201 R C 0.088 176.338 176.300 -0.084 0.000 1.056 201 R CA 1.148 57.170 56.100 -0.129 0.000 1.016 201 R CB 0.002 30.281 30.300 -0.036 0.000 0.872 201 R HN 0.653 nan 8.270 nan 0.000 0.471 202 D N -0.154 120.213 120.400 -0.054 0.000 3.071 202 D HA 0.002 4.643 4.640 0.002 0.000 0.259 202 D C -0.695 175.669 176.300 0.107 0.000 1.331 202 D CA -0.287 53.733 54.000 0.033 0.000 0.861 202 D CB -0.310 40.526 40.800 0.061 0.000 1.059 202 D HN -0.047 nan 8.370 nan 0.000 0.486 203 C N 0.833 120.168 119.300 0.058 0.000 2.382 203 C HA 0.577 5.038 4.460 0.002 0.000 0.327 203 C C 1.355 176.478 174.990 0.221 0.000 1.250 203 C CA -0.073 59.049 59.018 0.172 0.000 1.707 203 C CB 1.067 28.902 27.740 0.158 0.000 2.272 203 C HN 0.567 nan 8.230 nan 0.000 0.506 204 S N 1.622 117.507 115.700 0.309 0.000 2.679 204 S HA 0.246 4.717 4.470 0.002 0.000 0.258 204 S C 0.109 174.883 174.600 0.290 0.000 1.068 204 S CA 0.215 58.617 58.200 0.337 0.000 1.115 204 S CB -0.099 63.223 63.200 0.205 0.000 1.078 204 S HN 1.069 nan 8.310 nan 0.000 0.603 205 S N 0.055 115.915 115.700 0.267 0.000 2.595 205 S HA 0.855 5.326 4.470 0.002 0.000 0.281 205 S C 0.905 175.619 174.600 0.190 0.000 1.117 205 S CA -0.291 58.019 58.200 0.182 0.000 0.873 205 S CB 1.385 64.667 63.200 0.137 0.000 1.108 205 S HN 0.488 nan 8.310 nan 0.000 0.477 206 A N 1.230 124.139 122.820 0.149 0.000 1.933 206 A HA -0.070 4.251 4.320 0.002 0.000 0.218 206 A C 2.166 179.771 177.584 0.035 0.000 1.175 206 A CA 1.354 53.481 52.037 0.150 0.000 0.628 206 A CB -1.007 18.140 19.000 0.246 0.000 0.814 206 A HN 0.783 nan 8.150 nan 0.000 0.444 207 Q N -0.073 119.789 119.800 0.103 0.000 2.118 207 Q HA -0.260 4.081 4.340 0.002 0.000 0.211 207 Q C 1.848 177.826 176.000 -0.037 0.000 0.998 207 Q CA 2.350 58.139 55.803 -0.023 0.000 0.872 207 Q CB -0.353 28.449 28.738 0.106 0.000 0.925 207 Q HN 0.846 nan 8.270 nan 0.000 0.414 208 E N -0.796 119.445 120.200 0.068 0.000 2.158 208 E HA -0.051 4.300 4.350 0.002 0.000 0.191 208 E C 2.144 178.898 176.600 0.255 0.000 0.982 208 E CA 0.476 56.946 56.400 0.116 0.000 0.823 208 E CB -0.012 29.813 29.700 0.207 0.000 0.766 208 E HN 0.337 nan 8.360 nan 0.000 0.468 209 M N -0.005 119.729 119.600 0.224 0.000 2.080 209 M HA -0.173 4.308 4.480 0.002 0.000 0.260 209 M C 2.197 178.597 176.300 0.166 0.000 1.068 209 M CA 1.380 56.791 55.300 0.186 0.000 1.109 209 M CB -0.401 32.097 32.600 -0.170 0.000 1.342 209 M HN 0.145 nan 8.290 nan 0.000 0.405 210 F N 1.376 121.167 119.950 -0.266 0.000 2.126 210 F HA -0.201 4.327 4.527 0.002 0.000 0.299 210 F C 2.347 178.037 175.800 -0.185 0.000 1.096 210 F CA 1.879 59.651 58.000 -0.381 0.000 1.255 210 F CB -0.808 37.581 39.000 -1.018 0.000 0.997 210 F HN 0.049 nan 8.300 nan 0.000 0.479 211 T N -0.308 114.062 114.554 -0.307 0.000 2.652 211 T HA -0.250 4.101 4.350 0.002 0.000 0.267 211 T C 1.725 176.246 174.700 -0.298 0.000 1.039 211 T CA 2.063 63.935 62.100 -0.380 0.000 1.153 211 T CB -0.734 67.946 68.868 -0.313 0.000 0.863 211 T HN 0.302 nan 8.240 nan 0.000 0.428 212 Y N 1.051 121.299 120.300 -0.087 0.000 2.165 212 Y HA -0.022 4.529 4.550 0.002 0.000 0.286 212 Y C 2.275 178.143 175.900 -0.053 0.000 1.155 212 Y CA 0.615 58.678 58.100 -0.062 0.000 1.164 212 Y CB -0.542 37.957 38.460 0.064 0.000 0.978 212 Y HN 0.221 nan 8.280 nan 0.000 0.513 213 I N -1.658 119.011 120.570 0.164 0.000 2.361 213 I HA -0.338 3.833 4.170 0.002 0.000 0.251 213 I C 2.083 178.166 176.117 -0.057 0.000 1.133 213 I CA 0.919 62.264 61.300 0.076 0.000 1.413 213 I CB -0.505 37.548 38.000 0.089 0.000 1.073 213 I HN 0.318 nan 8.210 nan 0.000 0.424 214 C N 0.390 119.550 119.300 -0.234 0.000 2.486 214 C HA -0.097 4.364 4.460 0.002 0.000 0.279 214 C C 2.659 177.565 174.990 -0.140 0.000 1.302 214 C CA 1.126 59.992 59.018 -0.253 0.000 1.720 214 C CB -1.367 26.091 27.740 -0.469 0.000 2.030 214 C HN 0.590 nan 8.230 nan 0.000 0.490 215 N N 0.498 119.094 118.700 -0.173 0.000 2.166 215 N HA -0.216 4.525 4.740 0.002 0.000 0.186 215 N C 1.578 177.006 175.510 -0.136 0.000 1.019 215 N CA 2.094 55.034 53.050 -0.184 0.000 0.856 215 N CB -0.569 37.740 38.487 -0.297 0.000 0.993 215 N HN 0.738 nan 8.380 nan 0.000 0.426 216 H N -0.537 118.406 119.070 -0.211 0.000 2.290 216 H HA -0.061 4.496 4.556 0.002 0.000 0.298 216 H C 1.998 177.395 175.328 0.114 0.000 1.087 216 H CA 2.259 58.286 56.048 -0.034 0.000 1.291 216 H CB -0.172 29.622 29.762 0.054 0.000 1.369 216 H HN 0.263 nan 8.280 nan 0.000 0.492 217 I N 1.056 121.816 120.570 0.316 0.000 2.127 217 I HA -0.311 3.859 4.170 0.002 0.000 0.241 217 I C 2.734 178.940 176.117 0.148 0.000 1.075 217 I CA 1.603 63.042 61.300 0.231 0.000 1.334 217 I CB -0.415 37.647 38.000 0.102 0.000 1.040 217 I HN 0.347 nan 8.210 nan 0.000 0.405 218 K N 1.037 121.486 120.400 0.081 0.000 2.074 218 K HA -0.301 4.020 4.320 0.002 0.000 0.209 218 K C 2.242 178.885 176.600 0.072 0.000 1.048 218 K CA 2.082 58.399 56.287 0.049 0.000 0.926 218 K CB -0.860 31.643 32.500 0.006 0.000 0.713 218 K HN 0.385 nan 8.250 nan 0.000 0.444 219 Y N 0.933 121.247 120.300 0.023 0.000 2.133 219 Y HA -0.139 4.412 4.550 0.002 0.000 0.287 219 Y C 2.363 178.311 175.900 0.080 0.000 1.134 219 Y CA 2.436 60.576 58.100 0.068 0.000 1.133 219 Y CB -0.488 38.068 38.460 0.160 0.000 0.987 219 Y HN 0.196 nan 8.280 nan 0.000 0.502 220 A N -0.938 122.035 122.820 0.255 0.000 1.969 220 A HA -0.112 4.209 4.320 0.002 0.000 0.218 220 A C 2.133 179.787 177.584 0.117 0.000 1.169 220 A CA 2.034 54.199 52.037 0.213 0.000 0.635 220 A CB -1.127 18.013 19.000 0.232 0.000 0.810 220 A HN 0.529 nan 8.150 nan 0.000 0.445 221 T N -0.545 114.065 114.554 0.094 0.000 2.770 221 T HA -0.045 4.306 4.350 0.002 0.000 0.258 221 T C 0.934 175.643 174.700 0.016 0.000 1.039 221 T CA 0.745 62.891 62.100 0.077 0.000 1.143 221 T CB -0.469 68.445 68.868 0.077 0.000 0.866 221 T HN 0.718 nan 8.240 nan 0.000 0.428 222 N N 0.812 119.491 118.700 -0.035 0.000 2.688 222 N HA -0.266 4.475 4.740 0.002 0.000 0.258 222 N C -0.513 174.971 175.510 -0.044 0.000 1.016 222 N CA 0.048 53.051 53.050 -0.078 0.000 0.747 222 N CB -0.366 38.034 38.487 -0.144 0.000 0.895 222 N HN 0.230 nan 8.380 nan 0.000 0.543 223 R N -1.432 119.053 120.500 -0.025 0.000 3.932 223 R HA -0.252 4.089 4.340 0.002 0.000 0.318 223 R C 1.315 177.603 176.300 -0.021 0.000 1.219 223 R CA 1.897 57.983 56.100 -0.022 0.000 0.889 223 R CB -1.808 28.475 30.300 -0.029 0.000 1.309 223 R HN 0.949 nan 8.270 nan 0.000 0.537 224 G N -1.291 107.504 108.800 -0.008 0.000 2.253 224 G HA2 -0.304 3.657 3.960 0.002 0.000 0.209 224 G HA3 -0.304 3.657 3.960 0.002 0.000 0.209 224 G C -0.124 174.771 174.900 -0.009 0.000 0.997 224 G CA -0.036 45.063 45.100 -0.000 0.000 0.640 224 G HN 0.465 nan 8.290 nan 0.000 0.496 225 N N 1.221 119.902 118.700 -0.032 0.000 2.719 225 N HA 0.418 5.159 4.740 0.002 0.000 0.243 225 N C -0.137 175.351 175.510 -0.038 0.000 1.104 225 N CA -0.546 52.468 53.050 -0.059 0.000 0.981 225 N CB 0.054 38.499 38.487 -0.070 0.000 1.290 225 N HN 0.103 nan 8.380 nan 0.000 0.513 226 L N 3.108 124.325 121.223 -0.009 0.000 2.455 226 L HA 0.182 4.523 4.340 0.002 0.000 0.272 226 L C 0.686 177.680 176.870 0.206 0.000 1.174 226 L CA 0.669 55.585 54.840 0.127 0.000 0.869 226 L CB 0.467 42.688 42.059 0.269 0.000 1.130 226 L HN 0.369 nan 8.230 nan 0.000 0.474 227 R N 1.680 122.303 120.500 0.206 0.000 2.534 227 R HA 0.470 4.811 4.340 0.002 0.000 0.301 227 R C -0.519 175.957 176.300 0.293 0.000 0.961 227 R CA -0.630 55.623 56.100 0.254 0.000 0.871 227 R CB 1.621 31.981 30.300 0.101 0.000 1.170 227 R HN 0.619 nan 8.270 nan 0.000 0.446 228 S N 1.511 117.378 115.700 0.278 0.000 2.549 228 S HA 0.466 4.937 4.470 0.002 0.000 0.283 228 S C -0.189 174.440 174.600 0.048 0.000 1.320 228 S CA -0.454 57.799 58.200 0.089 0.000 1.058 228 S CB 1.360 64.539 63.200 -0.035 0.000 0.882 228 S HN 0.707 nan 8.310 nan 0.000 0.498 229 A N 2.386 125.186 122.820 -0.033 0.000 2.594 229 A HA 0.869 5.190 4.320 0.002 0.000 0.291 229 A C -1.132 176.438 177.584 -0.022 0.000 1.105 229 A CA -0.711 51.233 52.037 -0.154 0.000 0.694 229 A CB 1.269 20.067 19.000 -0.337 0.000 1.291 229 A HN 0.813 nan 8.150 nan 0.000 0.410 230 I N 0.121 120.662 120.570 -0.049 0.000 2.802 230 I HA 0.632 4.803 4.170 0.002 0.000 0.298 230 I C -1.185 175.027 176.117 0.159 0.000 1.176 230 I CA -0.175 61.229 61.300 0.174 0.000 1.025 230 I CB 2.519 40.590 38.000 0.118 0.000 1.243 230 I HN 0.640 nan 8.210 nan 0.000 0.424 231 T N 5.704 120.395 114.554 0.229 0.000 2.824 231 T HA 0.492 4.843 4.350 0.002 0.000 0.282 231 T C -0.977 173.570 174.700 -0.255 0.000 0.993 231 T CA -0.397 61.703 62.100 -0.000 0.000 0.967 231 T CB 1.847 70.705 68.868 -0.017 0.000 0.960 231 T HN 0.243 nan 8.240 nan 0.000 0.441 232 V N 4.615 124.276 119.914 -0.422 0.000 2.326 232 V HA 0.471 4.592 4.120 0.002 0.000 0.281 232 V C -0.594 175.238 176.094 -0.437 0.000 1.015 232 V CA -0.818 61.260 62.300 -0.369 0.000 0.823 232 V CB -0.016 31.538 31.823 -0.447 0.000 1.009 232 V HN 0.743 nan 8.190 nan 0.000 0.436 233 F N 5.109 124.999 119.950 -0.100 0.000 2.362 233 F HA 0.505 5.033 4.527 0.002 0.000 0.311 233 F C -1.796 173.928 175.800 -0.128 0.000 1.161 233 F CA -2.394 55.480 58.000 -0.210 0.000 1.085 233 F CB 0.304 39.184 39.000 -0.200 0.000 1.311 233 F HN 0.276 nan 8.300 nan 0.000 0.524 234 P HA -0.009 nan 4.420 nan 0.000 0.265 234 P C -1.000 176.308 177.300 0.013 0.000 1.193 234 P CA -0.193 62.828 63.100 -0.132 0.000 0.765 234 P CB 0.200 31.639 31.700 -0.436 0.000 0.823 235 Q N 3.899 123.661 119.800 -0.063 0.000 2.469 235 Q HA 0.022 4.363 4.340 0.002 0.000 0.279 235 Q C -0.203 175.696 176.000 -0.168 0.000 1.097 235 Q CA 0.045 55.572 55.803 -0.460 0.000 0.951 235 Q CB 0.437 28.709 28.738 -0.777 0.000 1.297 235 Q HN 0.368 nan 8.270 nan 0.000 0.465 236 R N 0.282 120.665 120.500 -0.196 0.000 2.679 236 R HA 0.514 4.854 4.340 0.002 0.000 0.269 236 R C -0.649 175.607 176.300 -0.074 0.000 1.076 236 R CA 0.181 56.243 56.100 -0.062 0.000 1.160 236 R CB 0.557 30.816 30.300 -0.068 0.000 1.054 236 R HN 0.748 nan 8.270 nan 0.000 0.507 237 A N 2.329 125.141 122.820 -0.015 0.000 2.427 237 A HA 0.379 4.700 4.320 0.002 0.000 0.298 237 A C -2.011 175.570 177.584 -0.004 0.000 1.036 237 A CA -1.406 50.624 52.037 -0.012 0.000 0.701 237 A CB 1.685 20.702 19.000 0.029 0.000 1.250 237 A HN 0.523 nan 8.150 nan 0.000 0.412 238 P HA -0.108 nan 4.420 nan 0.000 0.218 238 P C 1.484 178.785 177.300 0.003 0.000 1.149 238 P CA 1.865 64.961 63.100 -0.007 0.000 0.817 238 P CB 0.094 31.789 31.700 -0.009 0.000 0.785 239 G N 0.080 108.886 108.800 0.010 0.000 2.471 239 G HA2 -0.121 3.840 3.960 0.002 0.000 0.219 239 G HA3 -0.121 3.840 3.960 0.002 0.000 0.219 239 G C 0.898 175.805 174.900 0.012 0.000 1.125 239 G CA 0.349 45.457 45.100 0.014 0.000 0.775 239 G HN 0.459 nan 8.290 nan 0.000 0.548 240 R N -2.347 118.161 120.500 0.013 0.000 2.795 240 R HA 0.646 4.987 4.340 0.002 0.000 0.268 240 R C 0.183 176.486 176.300 0.005 0.000 1.041 240 R CA -0.334 55.771 56.100 0.008 0.000 0.927 240 R CB 0.186 30.492 30.300 0.011 0.000 1.235 240 R HN 0.013 nan 8.270 nan 0.000 0.463 241 G N -0.129 108.665 108.800 -0.009 0.000 2.634 241 G HA2 0.293 4.254 3.960 0.002 0.000 0.255 241 G HA3 0.293 4.254 3.960 0.002 0.000 0.255 241 G C -0.960 173.933 174.900 -0.012 0.000 1.205 241 G CA -0.523 44.571 45.100 -0.010 0.000 0.884 241 G HN 0.570 nan 8.290 nan 0.000 0.549 242 D N -0.611 119.799 120.400 0.016 0.000 2.193 242 D HA 0.306 4.947 4.640 0.002 0.000 0.249 242 D C -0.204 176.118 176.300 0.038 0.000 1.034 242 D CA -0.124 53.920 54.000 0.073 0.000 0.902 242 D CB 1.195 42.052 40.800 0.096 0.000 1.182 242 D HN 0.105 nan 8.370 nan 0.000 0.436 243 F N 1.776 121.758 119.950 0.052 0.000 2.543 243 F HA 0.151 4.679 4.527 0.002 0.000 0.375 243 F C 1.289 177.124 175.800 0.057 0.000 1.075 243 F CA 0.318 58.339 58.000 0.034 0.000 1.225 243 F CB 0.390 39.406 39.000 0.027 0.000 1.099 243 F HN -0.168 nan 8.300 nan 0.000 0.561 244 R N 3.866 124.496 120.500 0.216 0.000 2.771 244 R HA 0.560 4.901 4.340 0.002 0.000 0.274 244 R C -1.222 175.210 176.300 0.221 0.000 0.987 244 R CA -1.021 55.221 56.100 0.237 0.000 0.908 244 R CB 2.232 32.720 30.300 0.313 0.000 1.213 244 R HN 0.569 nan 8.270 nan 0.000 0.468 245 I N 1.478 122.174 120.570 0.210 0.000 2.330 245 I HA 0.177 4.348 4.170 0.002 0.000 0.289 245 I C 0.529 176.851 176.117 0.341 0.000 1.001 245 I CA -0.435 60.988 61.300 0.205 0.000 1.193 245 I CB 1.114 39.179 38.000 0.109 0.000 1.345 245 I HN 0.512 nan 8.210 nan 0.000 0.461 246 W N 3.360 124.703 121.300 0.071 0.000 2.363 246 W HA -0.086 4.575 4.660 0.002 0.000 0.296 246 W C 1.120 177.731 176.519 0.153 0.000 1.212 246 W CA 0.202 57.645 57.345 0.163 0.000 1.260 246 W CB -0.833 28.702 29.460 0.126 0.000 1.131 246 W HN 0.407 nan 8.180 nan 0.000 0.530 247 N N -0.014 118.851 118.700 0.275 0.000 2.353 247 N HA -0.055 4.686 4.740 0.002 0.000 0.248 247 N C 1.462 177.040 175.510 0.115 0.000 1.240 247 N CA 0.908 54.044 53.050 0.143 0.000 0.862 247 N CB 0.899 39.415 38.487 0.048 0.000 1.086 247 N HN -0.059 nan 8.380 nan 0.000 0.453 248 S N 1.889 117.647 115.700 0.097 0.000 2.414 248 S HA -0.017 4.454 4.470 0.002 0.000 0.227 248 S C 0.344 174.950 174.600 0.009 0.000 1.022 248 S CA 0.722 58.966 58.200 0.073 0.000 0.958 248 S CB 0.221 63.483 63.200 0.104 0.000 0.797 248 S HN 0.660 nan 8.310 nan 0.000 0.493 249 Q N -0.439 119.352 119.800 -0.016 0.000 2.372 249 Q HA 0.498 4.839 4.340 0.002 0.000 0.273 249 Q C 0.376 176.298 176.000 -0.130 0.000 1.078 249 Q CA -0.484 55.270 55.803 -0.083 0.000 0.806 249 Q CB 2.070 30.783 28.738 -0.042 0.000 1.332 249 Q HN 0.211 nan 8.270 nan 0.000 0.435 250 L N 0.602 121.730 121.223 -0.158 0.000 2.043 250 L HA -0.096 4.245 4.340 0.002 0.000 0.212 250 L C 0.516 177.252 176.870 -0.223 0.000 1.075 250 L CA 1.074 55.823 54.840 -0.151 0.000 0.752 250 L CB -0.198 41.771 42.059 -0.149 0.000 0.891 250 L HN 0.313 nan 8.230 nan 0.000 0.432 251 V N 0.450 120.133 119.914 -0.385 0.000 2.398 251 V HA 0.497 4.618 4.120 0.002 0.000 0.286 251 V C -0.110 175.424 176.094 -0.933 0.000 1.026 251 V CA -0.672 61.214 62.300 -0.690 0.000 0.868 251 V CB 1.623 32.883 31.823 -0.939 0.000 0.982 251 V HN 0.203 nan 8.190 nan 0.000 0.443 252 R N 2.676 122.774 120.500 -0.669 0.000 2.594 252 R HA 0.410 4.751 4.340 0.002 0.000 0.265 252 R C -1.984 174.174 176.300 -0.236 0.000 1.070 252 R CA -0.770 55.096 56.100 -0.390 0.000 0.909 252 R CB 2.254 32.464 30.300 -0.149 0.000 1.243 252 R HN 0.593 nan 8.270 nan 0.000 0.455 253 Y N 0.665 120.987 120.300 0.037 0.000 2.313 253 Y HA 0.411 4.962 4.550 0.002 0.000 0.332 253 Y C 1.013 176.887 175.900 -0.043 0.000 1.071 253 Y CA -0.826 57.297 58.100 0.038 0.000 1.169 253 Y CB 1.085 39.631 38.460 0.143 0.000 1.192 253 Y HN 0.682 nan 8.280 nan 0.000 0.487 254 A N 2.115 124.966 122.820 0.052 0.000 2.507 254 A HA 0.474 4.795 4.320 0.002 0.000 0.235 254 A C 0.728 178.085 177.584 -0.377 0.000 1.070 254 A CA 0.427 52.333 52.037 -0.218 0.000 0.768 254 A CB -0.254 18.529 19.000 -0.362 0.000 1.011 254 A HN 0.958 nan 8.150 nan 0.000 0.502 255 G N 0.741 109.319 108.800 -0.369 0.000 2.675 255 G HA2 0.548 4.509 3.960 0.002 0.000 0.297 255 G HA3 0.548 4.509 3.960 0.002 0.000 0.297 255 G C -1.115 173.631 174.900 -0.257 0.000 1.399 255 G CA -0.287 44.633 45.100 -0.300 0.000 0.981 255 G HN 0.499 nan 8.290 nan 0.000 0.519 256 Y N 1.047 121.360 120.300 0.022 0.000 2.330 256 Y HA 0.497 5.048 4.550 0.002 0.000 0.336 256 Y C 0.852 176.753 175.900 0.001 0.000 1.036 256 Y CA -1.102 57.012 58.100 0.023 0.000 1.125 256 Y CB 1.588 40.058 38.460 0.016 0.000 1.194 256 Y HN 0.424 nan 8.280 nan 0.000 0.469 257 R N 3.260 123.855 120.500 0.157 0.000 2.216 257 R HA 0.211 4.552 4.340 0.002 0.000 0.332 257 R C -0.339 176.001 176.300 0.066 0.000 1.056 257 R CA -0.546 55.604 56.100 0.083 0.000 0.901 257 R CB 0.476 30.811 30.300 0.059 0.000 1.039 257 R HN 0.678 nan 8.270 nan 0.000 0.456 258 Q N 1.934 121.763 119.800 0.047 0.000 2.316 258 Q HA 0.018 4.359 4.340 0.002 0.000 0.215 258 Q C 1.031 177.040 176.000 0.015 0.000 1.020 258 Q CA -0.231 55.588 55.803 0.027 0.000 0.970 258 Q CB 0.710 29.461 28.738 0.022 0.000 1.187 258 Q HN 0.612 nan 8.270 nan 0.000 0.546 259 Q N 0.940 120.743 119.800 0.005 0.000 2.061 259 Q HA -0.163 4.178 4.340 0.002 0.000 0.204 259 Q C 1.087 177.090 176.000 0.004 0.000 0.984 259 Q CA 1.694 57.498 55.803 0.001 0.000 0.846 259 Q CB -0.138 28.597 28.738 -0.005 0.000 0.902 259 Q HN 0.715 nan 8.270 nan 0.000 0.421 260 D N -0.626 119.776 120.400 0.004 0.000 2.392 260 D HA -0.041 4.600 4.640 0.002 0.000 0.228 260 D C 0.893 177.197 176.300 0.008 0.000 1.003 260 D CA 0.881 54.884 54.000 0.005 0.000 0.917 260 D CB -0.221 40.581 40.800 0.003 0.000 0.890 260 D HN 0.401 nan 8.370 nan 0.000 0.532 261 G N 1.146 109.953 108.800 0.011 0.000 2.153 261 G HA2 -0.317 3.644 3.960 0.002 0.000 0.252 261 G HA3 -0.317 3.644 3.960 0.002 0.000 0.252 261 G C 0.438 175.347 174.900 0.014 0.000 0.994 261 G CA 0.669 45.777 45.100 0.013 0.000 0.698 261 G HN 0.685 nan 8.290 nan 0.000 0.521 262 S N -1.744 113.965 115.700 0.014 0.000 2.647 262 S HA 0.850 5.321 4.470 0.002 0.000 0.284 262 S C -0.176 174.431 174.600 0.013 0.000 1.134 262 S CA -0.232 57.974 58.200 0.011 0.000 1.027 262 S CB 2.663 65.869 63.200 0.009 0.000 1.180 262 S HN 1.136 nan 8.310 nan 0.000 0.521 263 V N 0.862 120.776 119.914 0.001 0.000 2.612 263 V HA 0.513 4.634 4.120 0.002 0.000 0.301 263 V C -0.336 175.744 176.094 -0.024 0.000 1.059 263 V CA -0.694 61.601 62.300 -0.009 0.000 0.886 263 V CB 1.416 33.215 31.823 -0.041 0.000 1.007 263 V HN 0.916 nan 8.190 nan 0.000 0.426 264 R N 2.905 123.419 120.500 0.024 0.000 2.308 264 R HA 0.684 5.025 4.340 0.002 0.000 0.305 264 R C 0.730 177.003 176.300 -0.045 0.000 1.053 264 R CA 1.152 57.270 56.100 0.029 0.000 0.957 264 R CB 1.106 31.485 30.300 0.131 0.000 1.022 264 R HN 1.339 nan 8.270 nan 0.000 0.461 265 G N 2.750 111.452 108.800 -0.163 0.000 2.568 265 G HA2 -0.255 3.706 3.960 0.002 0.000 0.222 265 G HA3 -0.255 3.706 3.960 0.002 0.000 0.222 265 G C -1.252 173.323 174.900 -0.542 0.000 1.321 265 G CA -0.131 44.791 45.100 -0.298 0.000 0.893 265 G HN 0.673 nan 8.290 nan 0.000 0.569 266 D N 1.238 121.397 120.400 -0.401 0.000 2.339 266 D HA 0.502 5.143 4.640 0.002 0.000 0.241 266 D C -0.867 175.299 176.300 -0.224 0.000 1.183 266 D CA -1.872 51.871 54.000 -0.429 0.000 0.859 266 D CB 1.341 42.191 40.800 0.084 0.000 1.067 266 D HN -0.009 nan 8.370 nan 0.000 0.484 267 P HA -0.112 nan 4.420 nan 0.000 0.219 267 P C 0.889 178.183 177.300 -0.011 0.000 1.146 267 P CA 1.020 64.064 63.100 -0.093 0.000 0.808 267 P CB 0.241 31.898 31.700 -0.071 0.000 0.779 268 A N -0.658 122.173 122.820 0.018 0.000 2.067 268 A HA -0.117 4.204 4.320 0.002 0.000 0.219 268 A C 1.564 179.196 177.584 0.081 0.000 1.158 268 A CA 1.347 53.432 52.037 0.079 0.000 0.661 268 A CB -0.842 18.227 19.000 0.115 0.000 0.801 268 A HN 0.146 nan 8.150 nan 0.000 0.452 269 N N -0.388 118.343 118.700 0.052 0.000 2.321 269 N HA 0.187 4.928 4.740 0.002 0.000 0.242 269 N C 0.959 176.474 175.510 0.008 0.000 1.141 269 N CA 0.048 53.123 53.050 0.042 0.000 0.864 269 N CB 0.749 39.259 38.487 0.038 0.000 1.100 269 N HN 0.176 nan 8.380 nan 0.000 0.510 270 V N 0.917 120.840 119.914 0.015 0.000 2.270 270 V HA -0.223 3.898 4.120 0.002 0.000 0.245 270 V C 2.442 178.551 176.094 0.025 0.000 1.043 270 V CA 1.913 64.220 62.300 0.011 0.000 1.014 270 V CB -0.200 31.636 31.823 0.021 0.000 0.645 270 V HN 0.421 nan 8.190 nan 0.000 0.447 271 E N -0.201 120.022 120.200 0.039 0.000 2.110 271 E HA -0.260 4.091 4.350 0.002 0.000 0.193 271 E C 2.127 178.702 176.600 -0.041 0.000 0.988 271 E CA 1.770 58.182 56.400 0.020 0.000 0.804 271 E CB -0.223 29.526 29.700 0.082 0.000 0.745 271 E HN 0.509 nan 8.360 nan 0.000 0.458 272 I N 1.002 121.567 120.570 -0.009 0.000 2.315 272 I HA -0.186 3.985 4.170 0.002 0.000 0.248 272 I C 1.991 178.091 176.117 -0.028 0.000 1.117 272 I CA 1.588 62.865 61.300 -0.038 0.000 1.404 272 I CB -0.373 37.644 38.000 0.028 0.000 1.071 272 I HN 0.088 nan 8.210 nan 0.000 0.419 273 T N 0.402 114.956 114.554 -0.001 0.000 2.788 273 T HA -0.166 4.185 4.350 0.002 0.000 0.268 273 T C 1.729 176.509 174.700 0.133 0.000 1.044 273 T CA 1.657 63.793 62.100 0.060 0.000 1.139 273 T CB -0.324 68.570 68.868 0.045 0.000 0.867 273 T HN 0.485 nan 8.240 nan 0.000 0.454 274 E N 0.673 120.918 120.200 0.074 0.000 2.153 274 E HA -0.043 4.308 4.350 0.002 0.000 0.194 274 E C 2.139 178.767 176.600 0.046 0.000 0.988 274 E CA 0.735 57.175 56.400 0.067 0.000 0.811 274 E CB -0.258 29.456 29.700 0.025 0.000 0.746 274 E HN 0.454 nan 8.360 nan 0.000 0.466 275 L N 0.256 121.480 121.223 0.002 0.000 2.007 275 L HA -0.200 4.141 4.340 0.002 0.000 0.205 275 L C 2.717 179.670 176.870 0.138 0.000 1.073 275 L CA 0.804 55.670 54.840 0.043 0.000 0.744 275 L CB -0.617 41.426 42.059 -0.027 0.000 0.898 275 L HN 0.262 nan 8.230 nan 0.000 0.435 276 C N 0.433 119.780 119.300 0.078 0.000 2.353 276 C HA -0.267 4.194 4.460 0.002 0.000 0.272 276 C C 2.736 177.870 174.990 0.241 0.000 1.165 276 C CA 1.063 60.130 59.018 0.082 0.000 1.786 276 C CB -0.958 26.729 27.740 -0.089 0.000 2.071 276 C HN 0.432 nan 8.230 nan 0.000 0.451 277 I N 0.231 120.981 120.570 0.299 0.000 2.163 277 I HA -0.306 3.865 4.170 0.002 0.000 0.243 277 I C 2.809 178.980 176.117 0.090 0.000 1.085 277 I CA 2.083 63.524 61.300 0.234 0.000 1.347 277 I CB -0.624 37.490 38.000 0.190 0.000 1.044 277 I HN 0.516 nan 8.210 nan 0.000 0.408 278 Q N 0.380 120.198 119.800 0.029 0.000 2.167 278 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 278 Q C 1.135 177.003 176.000 -0.221 0.000 0.970 278 Q CA 1.525 57.267 55.803 -0.103 0.000 0.855 278 Q CB -0.020 28.630 28.738 -0.147 0.000 0.911 278 Q HN 0.601 nan 8.270 nan 0.000 0.438 279 H N -1.333 117.715 119.070 -0.037 0.000 2.645 279 H HA 0.259 4.816 4.556 0.002 0.000 0.300 279 H C 0.574 175.869 175.328 -0.055 0.000 1.065 279 H CA 0.608 56.607 56.048 -0.082 0.000 1.173 279 H CB 0.471 30.134 29.762 -0.165 0.000 1.383 279 H HN 0.527 nan 8.280 nan 0.000 0.566 280 G N -0.406 108.425 108.800 0.052 0.000 2.176 280 G HA2 -0.263 3.698 3.960 0.002 0.000 0.232 280 G HA3 -0.263 3.698 3.960 0.002 0.000 0.232 280 G C -0.064 174.903 174.900 0.112 0.000 0.986 280 G CA -0.233 44.894 45.100 0.044 0.000 0.643 280 G HN 0.402 nan 8.290 nan 0.000 0.522 281 W N 2.872 124.148 121.300 -0.040 0.000 2.266 281 W HA 0.632 5.293 4.660 0.001 0.000 0.317 281 W C 0.474 176.984 176.519 -0.016 0.000 1.310 281 W CA 0.182 57.510 57.345 -0.028 0.000 1.207 281 W CB 0.629 30.083 29.460 -0.010 0.000 1.199 281 W HN 0.057 nan 8.180 nan 0.000 0.544 282 T N 9.776 124.078 114.554 -0.420 0.000 2.799 282 T HA 0.161 4.512 4.350 0.002 0.000 0.296 282 T C -2.172 171.661 174.700 -1.445 0.000 0.947 282 T CA -0.685 61.036 62.100 -0.632 0.000 1.141 282 T CB 0.415 69.061 68.868 -0.370 0.000 0.891 282 T HN 0.207 nan 8.240 nan 0.000 0.533 283 P HA 0.364 nan 4.420 nan 0.000 0.286 283 P C 0.433 177.296 177.300 -0.728 0.000 1.261 283 P CA -0.428 61.850 63.100 -1.370 0.000 0.821 283 P CB 1.045 32.339 31.700 -0.678 0.000 1.013 284 G N 1.655 110.208 108.800 -0.411 0.000 2.504 284 G HA2 0.249 4.210 3.960 0.002 0.000 0.257 284 G HA3 0.249 4.210 3.960 0.002 0.000 0.257 284 G C 0.118 174.785 174.900 -0.388 0.000 1.451 284 G CA -0.490 44.499 45.100 -0.184 0.000 1.059 284 G HN 0.756 nan 8.290 nan 0.000 0.550 285 N N -0.700 117.895 118.700 -0.176 0.000 2.570 285 N HA 0.181 4.922 4.740 0.002 0.000 0.261 285 N C 0.033 175.575 175.510 0.054 0.000 1.540 285 N CA 0.011 52.929 53.050 -0.219 0.000 0.959 285 N CB 0.300 38.583 38.487 -0.340 0.000 1.449 285 N HN 0.725 nan 8.380 nan 0.000 0.519 286 G N 0.446 109.361 108.800 0.190 0.000 2.753 286 G HA2 0.458 4.419 3.960 0.002 0.000 0.285 286 G HA3 0.458 4.419 3.960 0.002 0.000 0.285 286 G C 0.330 175.305 174.900 0.126 0.000 1.344 286 G CA -0.790 44.399 45.100 0.149 0.000 1.050 286 G HN 0.214 nan 8.290 nan 0.000 0.532 287 R N -1.174 119.303 120.500 -0.039 0.000 2.359 287 R HA 0.266 4.607 4.340 0.002 0.000 0.231 287 R C -0.629 175.055 176.300 -1.028 0.000 0.913 287 R CA 0.222 56.077 56.100 -0.408 0.000 1.075 287 R CB 0.216 30.241 30.300 -0.457 0.000 1.087 287 R HN 0.295 nan 8.270 nan 0.000 0.515 288 F N 0.153 120.025 119.950 -0.130 0.000 2.481 288 F HA 0.208 4.736 4.527 0.002 0.000 0.386 288 F C -0.657 175.033 175.800 -0.182 0.000 1.454 288 F CA -1.208 56.432 58.000 -0.601 0.000 1.092 288 F CB 0.600 39.143 39.000 -0.762 0.000 1.346 288 F HN -0.188 nan 8.300 nan 0.000 0.511 289 D N 2.073 122.576 120.400 0.171 0.000 2.336 289 D HA 0.182 4.823 4.640 0.002 0.000 0.249 289 D C 0.279 176.792 176.300 0.355 0.000 1.213 289 D CA 0.278 54.467 54.000 0.315 0.000 0.870 289 D CB 1.996 43.065 40.800 0.448 0.000 1.076 289 D HN -0.076 nan 8.370 nan 0.000 0.483 290 V N 4.375 124.492 119.914 0.339 0.000 2.475 290 V HA -0.074 4.047 4.120 0.002 0.000 0.292 290 V C 1.180 177.302 176.094 0.047 0.000 1.003 290 V CA -0.071 62.352 62.300 0.205 0.000 1.120 290 V CB -0.120 31.785 31.823 0.137 0.000 0.937 290 V HN 0.353 nan 8.190 nan 0.000 0.476 291 L N 8.678 129.844 121.223 -0.095 0.000 2.467 291 L HA 0.242 4.583 4.340 0.002 0.000 0.270 291 L C -1.508 175.131 176.870 -0.386 0.000 1.205 291 L CA -1.159 53.459 54.840 -0.370 0.000 0.828 291 L CB 0.582 42.467 42.059 -0.290 0.000 1.101 291 L HN 0.482 nan 8.230 nan 0.000 0.479 292 P HA 0.183 nan 4.420 nan 0.000 0.277 292 P C -1.041 176.098 177.300 -0.267 0.000 1.271 292 P CA -0.433 62.415 63.100 -0.420 0.000 0.795 292 P CB 0.754 32.085 31.700 -0.615 0.000 1.101 293 L N 0.562 121.700 121.223 -0.141 0.000 2.309 293 L HA 0.381 4.722 4.340 0.002 0.000 0.282 293 L C 0.296 177.109 176.870 -0.093 0.000 1.036 293 L CA -0.799 54.007 54.840 -0.055 0.000 0.806 293 L CB 0.742 42.845 42.059 0.073 0.000 1.220 293 L HN 0.196 nan 8.230 nan 0.000 0.429 294 L N 5.154 126.314 121.223 -0.106 0.000 2.264 294 L HA 0.431 4.772 4.340 0.002 0.000 0.287 294 L C -0.516 176.229 176.870 -0.208 0.000 1.039 294 L CA -0.070 54.616 54.840 -0.256 0.000 0.829 294 L CB 0.803 42.651 42.059 -0.352 0.000 1.211 294 L HN 0.418 nan 8.230 nan 0.000 0.427 295 L N 3.997 125.133 121.223 -0.146 0.000 2.317 295 L HA 0.514 4.855 4.340 0.002 0.000 0.281 295 L C -0.228 176.544 176.870 -0.163 0.000 1.024 295 L CA -0.420 54.392 54.840 -0.047 0.000 0.810 295 L CB 1.710 43.851 42.059 0.137 0.000 1.240 295 L HN 0.562 nan 8.230 nan 0.000 0.427 296 Q N 2.424 122.156 119.800 -0.114 0.000 2.327 296 Q HA 0.624 4.965 4.340 0.002 0.000 0.270 296 Q C -1.071 174.856 176.000 -0.122 0.000 1.022 296 Q CA -0.573 55.154 55.803 -0.127 0.000 0.773 296 Q CB 2.227 30.961 28.738 -0.006 0.000 1.251 296 Q HN 0.797 nan 8.270 nan 0.000 0.457 297 A N 4.941 127.636 122.820 -0.209 0.000 2.302 297 A HA 0.634 4.955 4.320 0.002 0.000 0.285 297 A C -2.402 174.907 177.584 -0.459 0.000 1.105 297 A CA -1.554 50.200 52.037 -0.473 0.000 0.816 297 A CB 0.201 19.038 19.000 -0.271 0.000 1.067 297 A HN 0.564 nan 8.150 nan 0.000 0.489 298 P HA 0.052 nan 4.420 nan 0.000 0.258 298 P C -0.595 176.599 177.300 -0.177 0.000 1.172 298 P CA 0.926 63.814 63.100 -0.354 0.000 0.762 298 P CB 0.146 31.646 31.700 -0.332 0.000 0.764 299 D N 0.036 120.380 120.400 -0.092 0.000 3.012 299 D HA -0.156 4.485 4.640 0.002 0.000 0.222 299 D C -0.032 176.245 176.300 -0.039 0.000 1.167 299 D CA 1.282 55.258 54.000 -0.041 0.000 0.854 299 D CB -0.673 40.108 40.800 -0.032 0.000 1.107 299 D HN 0.465 nan 8.370 nan 0.000 0.421 300 E N -0.466 119.696 120.200 -0.063 0.000 2.244 300 E HA 0.664 5.015 4.350 0.002 0.000 0.266 300 E C 0.227 176.789 176.600 -0.063 0.000 0.914 300 E CA -0.715 55.649 56.400 -0.060 0.000 0.794 300 E CB 1.553 31.206 29.700 -0.080 0.000 1.210 300 E HN 0.147 nan 8.360 nan 0.000 0.414 301 A N 3.447 126.230 122.820 -0.061 0.000 2.561 301 A HA 0.182 4.503 4.320 0.002 0.000 0.234 301 A C -1.897 175.538 177.584 -0.248 0.000 1.055 301 A CA -0.575 51.402 52.037 -0.100 0.000 0.756 301 A CB -0.729 18.238 19.000 -0.055 0.000 0.986 301 A HN 0.283 nan 8.150 nan 0.000 0.505 302 P HA 0.202 nan 4.420 nan 0.000 0.270 302 P C -0.569 176.376 177.300 -0.592 0.000 1.223 302 P CA 0.109 62.768 63.100 -0.736 0.000 0.785 302 P CB 0.616 31.390 31.700 -1.543 0.000 0.923 303 E N 0.388 120.288 120.200 -0.500 0.000 2.238 303 E HA 0.403 4.754 4.350 0.002 0.000 0.267 303 E C -0.947 175.216 176.600 -0.728 0.000 0.887 303 E CA -1.092 54.971 56.400 -0.562 0.000 0.769 303 E CB 1.675 31.060 29.700 -0.524 0.000 1.187 303 E HN 0.212 nan 8.360 nan 0.000 0.416 304 L N 3.195 123.959 121.223 -0.765 0.000 2.290 304 L HA 0.390 4.731 4.340 0.002 0.000 0.284 304 L C -1.501 174.787 176.870 -0.971 0.000 1.078 304 L CA 0.159 54.616 54.840 -0.639 0.000 0.815 304 L CB -0.148 41.691 42.059 -0.367 0.000 1.162 304 L HN 0.406 nan 8.230 nan 0.000 0.435 305 F N 4.060 123.771 119.950 -0.399 0.000 2.539 305 F HA 0.463 4.991 4.527 0.002 0.000 0.318 305 F C -0.076 175.452 175.800 -0.454 0.000 1.135 305 F CA -0.927 56.690 58.000 -0.639 0.000 0.915 305 F CB 1.711 39.949 39.000 -1.269 0.000 1.176 305 F HN 0.010 nan 8.300 nan 0.000 0.440 306 V N 4.551 124.376 119.914 -0.149 0.000 2.498 306 V HA 0.240 4.361 4.120 0.002 0.000 0.279 306 V C 0.247 176.433 176.094 0.153 0.000 1.048 306 V CA -0.687 61.609 62.300 -0.007 0.000 0.967 306 V CB 1.380 33.242 31.823 0.065 0.000 0.988 306 V HN 0.533 nan 8.190 nan 0.000 0.473 307 L N 7.141 128.464 121.223 0.168 0.000 2.360 307 L HA 0.295 4.636 4.340 0.002 0.000 0.276 307 L C -2.087 174.888 176.870 0.175 0.000 1.121 307 L CA -1.617 53.365 54.840 0.236 0.000 0.845 307 L CB 0.913 43.054 42.059 0.137 0.000 1.143 307 L HN 0.449 nan 8.230 nan 0.000 0.452 308 P HA 0.039 nan 4.420 nan 0.000 0.260 308 P C -2.056 175.296 177.300 0.087 0.000 1.185 308 P CA -0.845 62.328 63.100 0.120 0.000 0.763 308 P CB 0.212 31.964 31.700 0.086 0.000 0.776 309 P HA -0.186 nan 4.420 nan 0.000 0.221 309 P C 1.296 178.632 177.300 0.059 0.000 1.145 309 P CA 1.210 64.356 63.100 0.078 0.000 0.795 309 P CB -0.086 31.662 31.700 0.081 0.000 0.775 310 E N 0.120 120.349 120.200 0.049 0.000 2.358 310 E HA -0.083 4.268 4.350 0.002 0.000 0.195 310 E C 1.702 178.320 176.600 0.030 0.000 1.010 310 E CA 0.775 57.196 56.400 0.035 0.000 0.856 310 E CB -1.082 28.634 29.700 0.027 0.000 0.795 310 E HN 0.297 nan 8.360 nan 0.000 0.504 311 L N 0.975 122.217 121.223 0.031 0.000 2.217 311 L HA 0.035 4.376 4.340 0.002 0.000 0.211 311 L C 0.925 177.817 176.870 0.036 0.000 1.107 311 L CA 0.365 55.220 54.840 0.026 0.000 0.783 311 L CB 0.051 42.119 42.059 0.016 0.000 0.919 311 L HN -0.087 nan 8.230 nan 0.000 0.442 312 V N 2.413 122.352 119.914 0.042 0.000 2.299 312 V HA 0.104 4.225 4.120 0.002 0.000 0.255 312 V C 0.151 176.281 176.094 0.061 0.000 1.100 312 V CA -0.497 61.830 62.300 0.045 0.000 0.938 312 V CB 0.822 32.667 31.823 0.037 0.000 1.139 312 V HN 0.061 nan 8.190 nan 0.000 0.490 313 L N 5.864 127.127 121.223 0.066 0.000 2.418 313 L HA 0.336 4.677 4.340 0.002 0.000 0.274 313 L C 0.425 177.335 176.870 0.065 0.000 1.135 313 L CA 0.709 55.580 54.840 0.051 0.000 0.870 313 L CB 0.007 42.092 42.059 0.043 0.000 1.154 313 L HN 0.619 nan 8.230 nan 0.000 0.462 314 E N 3.465 123.682 120.200 0.029 0.000 2.299 314 E HA 0.624 4.975 4.350 0.002 0.000 0.260 314 E C -1.336 175.209 176.600 -0.093 0.000 0.944 314 E CA -1.042 55.372 56.400 0.024 0.000 0.815 314 E CB 2.371 32.109 29.700 0.064 0.000 1.252 314 E HN 0.309 nan 8.360 nan 0.000 0.418 315 V N 2.688 122.518 119.914 -0.139 0.000 2.462 315 V HA 0.230 4.351 4.120 0.002 0.000 0.288 315 V C -2.417 173.602 176.094 -0.126 0.000 1.020 315 V CA -1.790 60.362 62.300 -0.248 0.000 0.857 315 V CB 1.410 32.825 31.823 -0.680 0.000 1.013 315 V HN 0.511 nan 8.190 nan 0.000 0.431 316 P HA 0.142 nan 4.420 nan 0.000 0.266 316 P C -0.591 176.715 177.300 0.011 0.000 1.195 316 P CA 0.120 63.189 63.100 -0.052 0.000 0.768 316 P CB 0.842 32.522 31.700 -0.034 0.000 0.838 317 L N 3.361 124.633 121.223 0.082 0.000 2.260 317 L HA 0.296 4.637 4.340 0.002 0.000 0.289 317 L C 1.214 178.246 176.870 0.269 0.000 1.057 317 L CA -0.206 54.749 54.840 0.193 0.000 0.811 317 L CB 0.233 42.480 42.059 0.314 0.000 1.184 317 L HN 0.465 nan 8.230 nan 0.000 0.429 318 E N 2.284 122.593 120.200 0.182 0.000 2.334 318 E HA 0.506 4.857 4.350 0.002 0.000 0.256 318 E C -0.975 175.605 176.600 -0.033 0.000 0.958 318 E CA -0.943 55.561 56.400 0.173 0.000 0.821 318 E CB 2.200 31.990 29.700 0.150 0.000 1.269 318 E HN 0.412 nan 8.360 nan 0.000 0.413 319 H N 0.699 119.599 119.070 -0.284 0.000 2.589 319 H HA 0.185 4.742 4.556 0.002 0.000 0.351 319 H C -1.981 172.999 175.328 -0.580 0.000 1.074 319 H CA -2.296 53.423 56.048 -0.549 0.000 1.203 319 H CB 2.062 31.399 29.762 -0.709 0.000 1.558 319 H HN 0.353 nan 8.280 nan 0.000 0.522 320 P HA -0.181 nan 4.420 nan 0.000 0.216 320 P C 1.092 178.180 177.300 -0.353 0.000 1.157 320 P CA 2.333 64.903 63.100 -0.884 0.000 0.880 320 P CB 0.182 31.404 31.700 -0.797 0.000 0.791 321 T N -3.797 110.667 114.554 -0.150 0.000 3.000 321 T HA 0.196 4.547 4.350 0.002 0.000 0.248 321 T C 0.959 175.629 174.700 -0.051 0.000 1.034 321 T CA -0.147 61.932 62.100 -0.035 0.000 1.060 321 T CB -0.681 68.188 68.868 0.003 0.000 0.983 321 T HN -0.038 nan 8.240 nan 0.000 0.482 322 L N 3.367 124.551 121.223 -0.065 0.000 2.282 322 L HA 0.431 4.772 4.340 0.002 0.000 0.287 322 L C 1.530 178.077 176.870 -0.539 0.000 1.075 322 L CA -0.703 53.803 54.840 -0.557 0.000 0.839 322 L CB 0.636 41.968 42.059 -1.212 0.000 1.219 322 L HN 0.287 nan 8.230 nan 0.000 0.434 323 E N 3.529 123.537 120.200 -0.320 0.000 2.204 323 E HA -0.212 4.139 4.350 0.002 0.000 0.195 323 E C 1.531 178.104 176.600 -0.045 0.000 0.990 323 E CA 1.290 57.620 56.400 -0.117 0.000 0.821 323 E CB -0.101 29.598 29.700 -0.001 0.000 0.750 323 E HN 0.818 nan 8.360 nan 0.000 0.477 324 W N -0.196 121.156 121.300 0.086 0.000 2.678 324 W HA 0.108 4.769 4.660 0.002 0.000 0.256 324 W C 1.244 177.813 176.519 0.083 0.000 1.280 324 W CA -0.353 57.029 57.345 0.062 0.000 1.345 324 W CB -0.801 28.675 29.460 0.026 0.000 1.118 324 W HN -0.031 nan 8.180 nan 0.000 0.629 325 F N 3.165 122.952 119.950 -0.271 0.000 2.069 325 F HA -0.166 4.362 4.527 0.001 0.000 0.298 325 F C 2.770 178.613 175.800 0.071 0.000 1.113 325 F CA 3.290 61.226 58.000 -0.107 0.000 1.214 325 F CB -0.762 38.033 39.000 -0.341 0.000 0.978 325 F HN -0.084 nan 8.300 nan 0.000 0.474 326 A N 0.021 123.002 122.820 0.268 0.000 2.032 326 A HA -0.158 4.163 4.320 0.002 0.000 0.221 326 A C 2.153 179.798 177.584 0.101 0.000 1.165 326 A CA 1.689 53.840 52.037 0.190 0.000 0.645 326 A CB -1.508 17.575 19.000 0.138 0.000 0.807 326 A HN 0.494 nan 8.150 nan 0.000 0.453 327 A N -0.926 121.957 122.820 0.105 0.000 2.235 327 A HA 0.353 4.674 4.320 0.002 0.000 0.208 327 A C 1.627 179.238 177.584 0.045 0.000 1.172 327 A CA 0.435 52.521 52.037 0.082 0.000 0.786 327 A CB -0.477 18.588 19.000 0.109 0.000 0.804 327 A HN 0.462 nan 8.150 nan 0.000 0.479 328 L N -0.965 120.252 121.223 -0.011 0.000 2.610 328 L HA 0.116 4.457 4.340 0.002 0.000 0.232 328 L C 1.760 178.634 176.870 0.006 0.000 1.149 328 L CA 0.504 55.313 54.840 -0.050 0.000 0.872 328 L CB -0.343 41.586 42.059 -0.218 0.000 0.992 328 L HN 0.510 nan 8.230 nan 0.000 0.447 329 G N 0.813 109.623 108.800 0.017 0.000 2.361 329 G HA2 -0.287 3.674 3.960 0.002 0.000 0.294 329 G HA3 -0.287 3.674 3.960 0.002 0.000 0.294 329 G C 0.158 175.034 174.900 -0.039 0.000 1.004 329 G CA -0.033 45.078 45.100 0.019 0.000 0.870 329 G HN 0.109 nan 8.290 nan 0.000 0.510 330 L N 0.064 121.254 121.223 -0.056 0.000 2.439 330 L HA 0.642 4.983 4.340 0.002 0.000 0.269 330 L C 1.072 177.755 176.870 -0.311 0.000 1.179 330 L CA 0.112 54.858 54.840 -0.158 0.000 0.828 330 L CB 0.717 42.788 42.059 0.019 0.000 1.106 330 L HN 0.677 nan 8.230 nan 0.000 0.467 331 R N 2.348 122.471 120.500 -0.628 0.000 2.664 331 R HA 0.405 4.746 4.340 0.002 0.000 0.266 331 R C -1.962 174.273 176.300 -0.109 0.000 1.046 331 R CA -0.864 55.005 56.100 -0.385 0.000 0.885 331 R CB 1.211 31.222 30.300 -0.482 0.000 1.254 331 R HN 0.623 nan 8.270 nan 0.000 0.465 332 W N 2.760 124.009 121.300 -0.084 0.000 3.031 332 W HA 0.419 5.080 4.660 0.002 0.000 0.337 332 W C -1.096 175.491 176.519 0.113 0.000 1.187 332 W CA -1.033 56.341 57.345 0.049 0.000 1.166 332 W CB 2.094 31.497 29.460 -0.095 0.000 1.437 332 W HN 0.677 nan 8.180 nan 0.000 0.551 333 Y N 0.946 121.133 120.300 -0.189 0.000 2.307 333 Y HA 0.577 5.128 4.550 0.002 0.000 0.324 333 Y C 0.715 176.808 175.900 0.321 0.000 1.238 333 Y CA -0.208 57.869 58.100 -0.038 0.000 1.280 333 Y CB 0.294 38.592 38.460 -0.270 0.000 1.248 333 Y HN 0.364 nan 8.280 nan 0.000 0.508 334 A N 2.394 125.502 122.820 0.480 0.000 1.898 334 A HA 0.033 4.354 4.320 0.002 0.000 0.214 334 A C 0.652 178.626 177.584 0.650 0.000 1.183 334 A CA 0.489 52.863 52.037 0.562 0.000 0.622 334 A CB -0.389 18.788 19.000 0.295 0.000 0.824 334 A HN 0.679 nan 8.150 nan 0.000 0.444 335 L N 2.107 123.636 121.223 0.510 0.000 2.261 335 L HA 0.394 4.735 4.340 0.002 0.000 0.289 335 L C -2.557 174.492 176.870 0.297 0.000 1.059 335 L CA -2.332 52.705 54.840 0.328 0.000 0.816 335 L CB 1.156 43.337 42.059 0.203 0.000 1.191 335 L HN -0.002 nan 8.230 nan 0.000 0.431 336 P HA 0.352 nan 4.420 nan 0.000 0.288 336 P C -1.452 175.773 177.300 -0.125 0.000 1.363 336 P CA -0.316 62.699 63.100 -0.142 0.000 0.837 336 P CB 1.200 32.439 31.700 -0.768 0.000 0.981 337 A N 4.322 127.073 122.820 -0.116 0.000 2.466 337 A HA 0.457 4.778 4.320 0.002 0.000 0.291 337 A C -0.307 177.064 177.584 -0.355 0.000 1.234 337 A CA -0.633 51.268 52.037 -0.226 0.000 0.752 337 A CB 0.837 19.755 19.000 -0.135 0.000 1.153 337 A HN 0.279 nan 8.150 nan 0.000 0.458 338 V N 2.378 121.893 119.914 -0.666 0.000 2.775 338 V HA 0.428 4.549 4.120 0.002 0.000 0.299 338 V C 1.166 176.866 176.094 -0.657 0.000 1.062 338 V CA 1.083 62.962 62.300 -0.701 0.000 1.063 338 V CB 1.528 32.759 31.823 -0.987 0.000 0.994 338 V HN 1.222 nan 8.190 nan 0.000 0.483 339 S N 0.551 116.074 115.700 -0.296 0.000 2.800 339 S HA 0.024 4.495 4.470 0.002 0.000 0.266 339 S C 0.735 175.344 174.600 0.014 0.000 1.029 339 S CA 0.073 58.203 58.200 -0.117 0.000 1.302 339 S CB -0.388 62.765 63.200 -0.078 0.000 1.212 339 S HN 0.879 nan 8.310 nan 0.000 0.683 340 N N 0.645 119.357 118.700 0.020 0.000 2.205 340 N HA 0.290 5.031 4.740 0.002 0.000 0.201 340 N C 0.192 175.775 175.510 0.122 0.000 1.128 340 N CA -0.432 52.667 53.050 0.081 0.000 0.867 340 N CB 0.150 38.683 38.487 0.077 0.000 0.996 340 N HN 0.301 nan 8.380 nan 0.000 0.503 341 M N 1.558 121.254 119.600 0.159 0.000 2.359 341 M HA 0.329 4.810 4.480 0.002 0.000 0.322 341 M C -0.397 176.059 176.300 0.260 0.000 1.166 341 M CA -0.816 54.615 55.300 0.218 0.000 1.067 341 M CB 2.452 35.218 32.600 0.277 0.000 1.523 341 M HN 0.119 nan 8.290 nan 0.000 0.467 342 L N 2.776 124.124 121.223 0.208 0.000 2.325 342 L HA 0.550 4.891 4.340 0.002 0.000 0.279 342 L C -1.363 175.617 176.870 0.184 0.000 1.054 342 L CA -0.918 54.034 54.840 0.187 0.000 0.804 342 L CB 1.126 43.247 42.059 0.103 0.000 1.200 342 L HN 0.626 nan 8.230 nan 0.000 0.436 343 L N 5.047 126.367 121.223 0.162 0.000 2.277 343 L HA 0.411 4.752 4.340 0.002 0.000 0.284 343 L C -0.340 176.531 176.870 0.001 0.000 1.028 343 L CA 0.132 54.940 54.840 -0.054 0.000 0.835 343 L CB 0.952 42.938 42.059 -0.121 0.000 1.215 343 L HN 0.671 nan 8.230 nan 0.000 0.425 344 E N 6.552 126.675 120.200 -0.128 0.000 2.174 344 E HA 0.361 4.712 4.350 0.002 0.000 0.282 344 E C -1.436 175.066 176.600 -0.163 0.000 0.992 344 E CA -0.329 56.015 56.400 -0.093 0.000 0.803 344 E CB 0.975 30.620 29.700 -0.092 0.000 1.090 344 E HN 0.721 nan 8.360 nan 0.000 0.396 345 I N 2.571 123.055 120.570 -0.143 0.000 2.534 345 I HA 0.246 4.417 4.170 0.002 0.000 0.288 345 I C 0.713 176.603 176.117 -0.378 0.000 1.077 345 I CA -0.772 60.311 61.300 -0.362 0.000 1.051 345 I CB 2.014 39.736 38.000 -0.463 0.000 1.234 345 I HN 0.796 nan 8.210 nan 0.000 0.425 346 G N 4.218 112.793 108.800 -0.376 0.000 2.390 346 G HA2 -0.181 3.780 3.960 0.002 0.000 0.299 346 G HA3 -0.181 3.780 3.960 0.002 0.000 0.299 346 G C 1.033 175.984 174.900 0.084 0.000 1.002 346 G CA 0.769 45.856 45.100 -0.022 0.000 0.979 346 G HN 1.566 nan 8.290 nan 0.000 0.513 347 G N -1.954 106.852 108.800 0.009 0.000 2.233 347 G HA2 -0.274 3.687 3.960 0.002 0.000 0.270 347 G HA3 -0.274 3.687 3.960 0.002 0.000 0.270 347 G C 0.482 175.349 174.900 -0.056 0.000 1.011 347 G CA 0.902 46.004 45.100 0.003 0.000 0.762 347 G HN 1.241 nan 8.290 nan 0.000 0.511 348 L N -0.841 120.299 121.223 -0.138 0.000 2.375 348 L HA 0.693 5.034 4.340 0.002 0.000 0.268 348 L C 0.434 177.113 176.870 -0.319 0.000 1.058 348 L CA -0.814 53.843 54.840 -0.306 0.000 0.803 348 L CB 1.416 43.201 42.059 -0.456 0.000 1.212 348 L HN 0.155 nan 8.230 nan 0.000 0.451 349 E N 1.015 120.923 120.200 -0.487 0.000 2.234 349 E HA 0.427 4.778 4.350 0.002 0.000 0.266 349 E C -1.673 174.589 176.600 -0.563 0.000 0.877 349 E CA -0.430 55.761 56.400 -0.349 0.000 0.758 349 E CB 2.190 31.780 29.700 -0.183 0.000 1.170 349 E HN 0.237 nan 8.360 nan 0.000 0.415 350 F N 1.823 121.745 119.950 -0.046 0.000 2.366 350 F HA 0.118 4.646 4.527 0.002 0.000 0.366 350 F C 1.333 177.173 175.800 0.067 0.000 1.096 350 F CA -0.443 57.556 58.000 -0.001 0.000 1.060 350 F CB 1.438 40.417 39.000 -0.035 0.000 1.282 350 F HN 0.455 nan 8.300 nan 0.000 0.450 351 S N 1.531 117.344 115.700 0.188 0.000 2.436 351 S HA 0.245 4.716 4.470 0.002 0.000 0.228 351 S C 0.827 175.567 174.600 0.234 0.000 1.014 351 S CA 0.379 58.687 58.200 0.180 0.000 0.950 351 S CB 0.134 63.417 63.200 0.138 0.000 0.784 351 S HN 0.483 nan 8.310 nan 0.000 0.504 352 A N 0.543 123.544 122.820 0.302 0.000 2.310 352 A HA 0.845 5.166 4.320 0.002 0.000 0.304 352 A C -0.163 177.704 177.584 0.472 0.000 1.231 352 A CA -0.235 52.008 52.037 0.342 0.000 0.799 352 A CB 1.002 20.157 19.000 0.258 0.000 1.162 352 A HN 1.049 nan 8.150 nan 0.000 0.486 353 A N 4.226 127.275 122.820 0.382 0.000 3.399 353 A HA 0.606 4.927 4.320 0.002 0.000 0.262 353 A C -3.053 174.719 177.584 0.313 0.000 1.145 353 A CA -0.856 51.361 52.037 0.301 0.000 0.916 353 A CB 0.306 19.460 19.000 0.255 0.000 1.360 353 A HN 0.520 nan 8.150 nan 0.000 0.628 354 P HA 0.454 nan 4.420 nan 0.000 0.268 354 P C -0.685 176.690 177.300 0.125 0.000 1.205 354 P CA 0.375 63.495 63.100 0.033 0.000 0.771 354 P CB 0.287 31.933 31.700 -0.091 0.000 0.858 355 F N -0.695 119.235 119.950 -0.033 0.000 2.588 355 F HA 0.777 5.305 4.527 0.001 0.000 0.314 355 F C -0.552 175.200 175.800 -0.079 0.000 1.069 355 F CA -1.123 56.852 58.000 -0.041 0.000 0.931 355 F CB 1.746 40.612 39.000 -0.222 0.000 1.260 355 F HN 0.394 nan 8.300 nan 0.000 0.465 356 S N 0.378 116.161 115.700 0.139 0.000 2.541 356 S HA 0.918 5.389 4.470 0.002 0.000 0.271 356 S C -0.713 173.851 174.600 -0.060 0.000 1.133 356 S CA -0.149 58.069 58.200 0.030 0.000 0.876 356 S CB 1.494 64.801 63.200 0.178 0.000 1.105 356 S HN 1.400 nan 8.310 nan 0.000 0.470 357 G N 0.390 109.110 108.800 -0.133 0.000 3.088 357 G HA2 0.715 4.676 3.960 0.002 0.000 0.197 357 G HA3 0.715 4.676 3.960 0.002 0.000 0.197 357 G C -1.269 173.678 174.900 0.077 0.000 1.611 357 G CA -0.214 44.776 45.100 -0.184 0.000 0.771 357 G HN 1.150 nan 8.290 nan 0.000 0.789 358 W N -1.391 119.899 121.300 -0.018 0.000 3.083 358 W HA 0.808 5.469 4.660 0.002 0.000 0.333 358 W C -1.708 174.791 176.519 -0.033 0.000 1.217 358 W CA -2.186 55.169 57.345 0.016 0.000 1.170 358 W CB 0.426 29.943 29.460 0.095 0.000 1.437 358 W HN 0.369 nan 8.180 nan 0.000 0.557 359 Y N 2.671 123.168 120.300 0.328 0.000 2.379 359 Y HA 0.276 4.827 4.550 0.002 0.000 0.337 359 Y C 0.888 176.862 175.900 0.124 0.000 1.238 359 Y CA -0.432 57.742 58.100 0.123 0.000 1.405 359 Y CB 1.110 39.549 38.460 -0.035 0.000 1.310 359 Y HN 0.447 nan 8.280 nan 0.000 0.569 360 M N 2.345 122.099 119.600 0.257 0.000 2.180 360 M HA 0.179 4.660 4.480 0.002 0.000 0.350 360 M C 1.102 177.423 176.300 0.036 0.000 1.125 360 M CA -0.301 55.086 55.300 0.145 0.000 1.031 360 M CB 1.115 33.776 32.600 0.102 0.000 1.623 360 M HN 0.897 nan 8.290 nan 0.000 0.451 361 S N 1.737 117.413 115.700 -0.040 0.000 2.399 361 S HA -0.244 4.227 4.470 0.002 0.000 0.235 361 S C 1.436 175.925 174.600 -0.184 0.000 1.063 361 S CA 2.463 60.568 58.200 -0.158 0.000 1.070 361 S CB -1.531 61.618 63.200 -0.085 0.000 0.904 361 S HN 0.922 nan 8.310 nan 0.000 0.456 362 T N -0.078 114.392 114.554 -0.140 0.000 2.881 362 T HA -0.034 4.317 4.350 0.002 0.000 0.270 362 T C 1.570 176.138 174.700 -0.220 0.000 1.068 362 T CA 1.299 63.266 62.100 -0.222 0.000 1.131 362 T CB -0.606 68.096 68.868 -0.276 0.000 0.871 362 T HN 0.578 nan 8.240 nan 0.000 0.479 363 E N 0.827 120.927 120.200 -0.166 0.000 2.097 363 E HA -0.083 4.268 4.350 0.002 0.000 0.196 363 E C 1.995 178.376 176.600 -0.365 0.000 1.000 363 E CA 1.544 57.853 56.400 -0.151 0.000 0.804 363 E CB -0.289 29.464 29.700 0.088 0.000 0.740 363 E HN 0.597 nan 8.360 nan 0.000 0.454 364 I N -0.620 119.611 120.570 -0.565 0.000 2.385 364 I HA -0.050 4.121 4.170 0.002 0.000 0.244 364 I C 2.453 178.252 176.117 -0.529 0.000 1.089 364 I CA 0.890 61.678 61.300 -0.852 0.000 1.410 364 I CB -0.330 37.046 38.000 -1.040 0.000 1.117 364 I HN 0.137 nan 8.210 nan 0.000 0.429 365 G N -0.154 108.434 108.800 -0.354 0.000 2.448 365 G HA2 -0.125 3.836 3.960 0.002 0.000 0.218 365 G HA3 -0.125 3.836 3.960 0.002 0.000 0.218 365 G C 1.548 176.348 174.900 -0.166 0.000 1.135 365 G CA 1.329 46.304 45.100 -0.208 0.000 0.784 365 G HN 0.292 nan 8.290 nan 0.000 0.543 366 T N -0.405 114.027 114.554 -0.203 0.000 3.111 366 T HA 0.131 4.482 4.350 0.002 0.000 0.236 366 T C 2.462 177.066 174.700 -0.160 0.000 0.984 366 T CA -0.002 61.998 62.100 -0.167 0.000 1.195 366 T CB 0.170 68.919 68.868 -0.198 0.000 0.929 366 T HN -0.021 nan 8.240 nan 0.000 0.431 367 R N 2.227 122.613 120.500 -0.190 0.000 2.056 367 R HA 0.157 4.498 4.340 0.002 0.000 0.227 367 R C 2.134 178.331 176.300 -0.171 0.000 1.149 367 R CA 1.099 57.096 56.100 -0.170 0.000 0.937 367 R CB -1.251 28.951 30.300 -0.162 0.000 0.835 367 R HN 0.300 nan 8.270 nan 0.000 0.430 368 N N 0.911 119.460 118.700 -0.250 0.000 2.205 368 N HA -0.099 4.642 4.740 0.002 0.000 0.186 368 N C 1.817 177.270 175.510 -0.094 0.000 1.015 368 N CA 1.064 53.963 53.050 -0.251 0.000 0.862 368 N CB -0.062 37.945 38.487 -0.800 0.000 0.986 368 N HN 0.223 nan 8.380 nan 0.000 0.429 369 L N -1.310 119.825 121.223 -0.147 0.000 2.556 369 L HA 0.169 4.510 4.340 0.002 0.000 0.226 369 L C 1.133 178.032 176.870 0.050 0.000 1.089 369 L CA 0.112 54.946 54.840 -0.010 0.000 0.864 369 L CB 0.502 42.526 42.059 -0.058 0.000 1.067 369 L HN 0.098 nan 8.230 nan 0.000 0.477 370 C N -1.552 117.743 119.300 -0.008 0.000 3.403 370 C HA 0.196 4.657 4.460 0.002 0.000 0.317 370 C C 0.659 175.646 174.990 -0.005 0.000 1.346 370 C CA -0.786 58.238 59.018 0.009 0.000 1.743 370 C CB -0.016 27.715 27.740 -0.015 0.000 2.308 370 C HN 0.277 nan 8.230 nan 0.000 0.675 371 D N 2.735 123.103 120.400 -0.053 0.000 2.472 371 D HA 0.073 4.714 4.640 0.002 0.000 0.237 371 D C -1.434 174.851 176.300 -0.025 0.000 1.141 371 D CA -1.000 52.950 54.000 -0.084 0.000 0.875 371 D CB 0.682 41.302 40.800 -0.299 0.000 1.192 371 D HN 0.160 nan 8.370 nan 0.000 0.450 372 P HA -0.112 nan 4.420 nan 0.000 0.219 372 P C 0.683 178.059 177.300 0.127 0.000 1.150 372 P CA 1.120 64.291 63.100 0.117 0.000 0.814 372 P CB -0.015 31.771 31.700 0.144 0.000 0.787 373 H N -2.085 116.996 119.070 0.019 0.000 2.538 373 H HA 0.335 4.892 4.556 0.002 0.000 0.286 373 H C 0.799 176.135 175.328 0.012 0.000 1.035 373 H CA -0.116 55.939 56.048 0.012 0.000 1.169 373 H CB -0.082 29.686 29.762 0.011 0.000 1.417 373 H HN -0.018 nan 8.280 nan 0.000 0.567 374 R N -0.153 120.230 120.500 -0.195 0.000 2.769 374 R HA 0.173 4.514 4.340 0.002 0.000 0.117 374 R C 1.055 177.319 176.300 -0.061 0.000 1.152 374 R CA -0.661 55.367 56.100 -0.121 0.000 0.887 374 R CB -0.812 29.447 30.300 -0.068 0.000 1.099 374 R HN 0.117 nan 8.270 nan 0.000 0.398 375 Y N 1.511 121.824 120.300 0.021 0.000 2.439 375 Y HA 0.020 4.571 4.550 0.002 0.000 0.292 375 Y C 0.606 176.533 175.900 0.044 0.000 1.130 375 Y CA 0.968 59.099 58.100 0.053 0.000 1.254 375 Y CB -0.192 38.338 38.460 0.116 0.000 1.000 375 Y HN 0.544 nan 8.280 nan 0.000 0.554 376 N N 1.168 119.965 118.700 0.162 0.000 2.669 376 N HA -0.221 4.520 4.740 0.002 0.000 0.266 376 N C 0.399 175.989 175.510 0.134 0.000 1.024 376 N CA 0.344 53.463 53.050 0.116 0.000 0.766 376 N CB -0.916 37.621 38.487 0.084 0.000 0.898 376 N HN 0.626 nan 8.380 nan 0.000 0.548 377 I N -2.395 118.263 120.570 0.146 0.000 3.956 377 I HA 0.069 4.240 4.170 0.002 0.000 0.333 377 I C 1.627 177.831 176.117 0.144 0.000 1.302 377 I CA -0.482 60.900 61.300 0.136 0.000 1.122 377 I CB 0.051 38.131 38.000 0.134 0.000 1.013 377 I HN 0.154 nan 8.210 nan 0.000 0.405 378 L N 1.618 122.945 121.223 0.173 0.000 1.955 378 L HA -0.191 4.150 4.340 0.002 0.000 0.213 378 L C 2.616 179.682 176.870 0.328 0.000 1.072 378 L CA 2.158 57.146 54.840 0.247 0.000 0.755 378 L CB -0.767 41.433 42.059 0.235 0.000 0.888 378 L HN 0.415 nan 8.230 nan 0.000 0.432 379 E N -0.708 119.682 120.200 0.316 0.000 2.048 379 E HA -0.301 4.050 4.350 0.002 0.000 0.202 379 E C 1.836 178.429 176.600 -0.013 0.000 1.021 379 E CA 1.845 58.298 56.400 0.089 0.000 0.825 379 E CB -0.073 29.642 29.700 0.025 0.000 0.756 379 E HN 0.499 nan 8.360 nan 0.000 0.454 380 D N -0.143 120.266 120.400 0.015 0.000 2.127 380 D HA -0.197 4.444 4.640 0.002 0.000 0.190 380 D C 2.098 178.370 176.300 -0.046 0.000 1.000 380 D CA 1.743 55.727 54.000 -0.028 0.000 0.839 380 D CB -0.602 40.197 40.800 -0.002 0.000 0.955 380 D HN 0.125 nan 8.370 nan 0.000 0.446 381 V N 1.625 121.561 119.914 0.038 0.000 2.252 381 V HA -0.291 3.830 4.120 0.002 0.000 0.249 381 V C 2.599 178.738 176.094 0.075 0.000 1.056 381 V CA 2.174 64.537 62.300 0.106 0.000 1.022 381 V CB -1.076 30.890 31.823 0.240 0.000 0.641 381 V HN 0.233 nan 8.190 nan 0.000 0.445 382 A N -0.437 122.451 122.820 0.112 0.000 1.948 382 A HA -0.182 4.139 4.320 0.002 0.000 0.220 382 A C 2.389 179.927 177.584 -0.076 0.000 1.177 382 A CA 2.210 54.303 52.037 0.092 0.000 0.636 382 A CB -0.727 18.393 19.000 0.200 0.000 0.815 382 A HN 0.363 nan 8.150 nan 0.000 0.449 383 V N -0.886 118.932 119.914 -0.160 0.000 2.427 383 V HA -0.283 3.838 4.120 0.002 0.000 0.248 383 V C 2.596 178.520 176.094 -0.283 0.000 1.051 383 V CA 1.871 64.041 62.300 -0.217 0.000 1.048 383 V CB -0.917 30.779 31.823 -0.212 0.000 0.666 383 V HN 0.743 nan 8.190 nan 0.000 0.456 384 C N -0.202 118.853 119.300 -0.409 0.000 2.413 384 C HA -0.194 4.267 4.460 0.002 0.000 0.277 384 C C 2.713 177.297 174.990 -0.677 0.000 1.265 384 C CA 1.030 59.554 59.018 -0.823 0.000 1.752 384 C CB -1.066 25.763 27.740 -1.518 0.000 1.998 384 C HN 0.515 nan 8.230 nan 0.000 0.489 385 M N 0.081 119.523 119.600 -0.264 0.000 2.557 385 M HA -0.023 4.458 4.480 0.002 0.000 0.259 385 M C 0.849 177.133 176.300 -0.026 0.000 1.086 385 M CA 1.405 56.722 55.300 0.029 0.000 1.096 385 M CB -0.501 32.196 32.600 0.163 0.000 1.424 385 M HN 0.358 nan 8.290 nan 0.000 0.488 386 D N 0.747 121.081 120.400 -0.109 0.000 3.017 386 D HA -0.134 4.507 4.640 0.002 0.000 0.220 386 D C -0.757 175.508 176.300 -0.057 0.000 1.141 386 D CA 0.384 54.326 54.000 -0.097 0.000 0.848 386 D CB -1.170 39.582 40.800 -0.080 0.000 1.102 386 D HN 0.290 nan 8.370 nan 0.000 0.427 387 L N 0.019 121.217 121.223 -0.042 0.000 2.456 387 L HA 0.337 4.678 4.340 0.002 0.000 0.257 387 L C 0.985 177.806 176.870 -0.083 0.000 1.162 387 L CA -0.570 54.267 54.840 -0.004 0.000 0.808 387 L CB 0.378 42.493 42.059 0.094 0.000 1.136 387 L HN 0.053 nan 8.230 nan 0.000 0.466 388 D N 0.145 120.523 120.400 -0.036 0.000 2.359 388 D HA 0.018 4.659 4.640 0.002 0.000 0.250 388 D C 0.759 176.927 176.300 -0.220 0.000 1.264 388 D CA 0.076 54.026 54.000 -0.083 0.000 0.911 388 D CB 1.137 41.935 40.800 -0.002 0.000 1.056 388 D HN 0.460 nan 8.370 nan 0.000 0.499 389 T N 3.589 117.875 114.554 -0.447 0.000 3.023 389 T HA -0.046 4.305 4.350 0.002 0.000 0.266 389 T C 1.833 176.352 174.700 -0.302 0.000 1.093 389 T CA 0.613 62.214 62.100 -0.831 0.000 1.129 389 T CB 0.106 68.492 68.868 -0.803 0.000 0.899 389 T HN 0.414 nan 8.240 nan 0.000 0.491 390 R N 0.775 121.198 120.500 -0.128 0.000 2.091 390 R HA -0.012 4.329 4.340 0.002 0.000 0.238 390 R C 1.591 177.937 176.300 0.077 0.000 1.136 390 R CA 1.122 57.209 56.100 -0.021 0.000 0.959 390 R CB -0.314 29.974 30.300 -0.021 0.000 0.856 390 R HN 0.246 nan 8.270 nan 0.000 0.437 391 T N -1.832 112.800 114.554 0.130 0.000 2.940 391 T HA 0.179 4.530 4.350 0.002 0.000 0.288 391 T C 1.179 176.060 174.700 0.302 0.000 1.045 391 T CA -0.369 61.834 62.100 0.172 0.000 1.018 391 T CB 1.900 70.831 68.868 0.105 0.000 1.151 391 T HN 0.242 nan 8.240 nan 0.000 0.529 392 T N -0.802 113.865 114.554 0.188 0.000 3.044 392 T HA 0.045 4.396 4.350 0.002 0.000 0.255 392 T C 2.024 176.747 174.700 0.037 0.000 1.073 392 T CA 0.897 63.052 62.100 0.091 0.000 1.125 392 T CB -0.636 68.241 68.868 0.016 0.000 0.908 392 T HN 0.624 nan 8.240 nan 0.000 0.480 393 S N 2.513 118.250 115.700 0.063 0.000 2.547 393 S HA -0.067 4.404 4.470 0.002 0.000 0.235 393 S C 2.044 176.683 174.600 0.065 0.000 0.980 393 S CA 0.757 58.984 58.200 0.045 0.000 0.941 393 S CB -0.853 62.370 63.200 0.040 0.000 0.763 393 S HN 0.725 nan 8.310 nan 0.000 0.532 394 S N 1.444 117.217 115.700 0.122 0.000 2.562 394 S HA 0.276 4.747 4.470 0.002 0.000 0.221 394 S C 0.899 175.575 174.600 0.127 0.000 0.975 394 S CA 0.006 58.288 58.200 0.136 0.000 0.918 394 S CB -0.842 62.467 63.200 0.182 0.000 0.772 394 S HN 0.537 nan 8.310 nan 0.000 0.531 395 L N 0.868 122.129 121.223 0.063 0.000 3.865 395 L HA -0.164 4.177 4.340 0.002 0.000 0.408 395 L C 1.567 178.433 176.870 -0.007 0.000 1.209 395 L CA 0.713 55.531 54.840 -0.037 0.000 0.940 395 L CB -2.306 39.747 42.059 -0.010 0.000 1.971 395 L HN 0.773 nan 8.230 nan 0.000 0.899 396 W N 0.005 121.315 121.300 0.017 0.000 2.374 396 W HA -0.124 4.537 4.660 0.001 0.000 0.288 396 W C 1.664 178.198 176.519 0.024 0.000 1.218 396 W CA 1.183 58.540 57.345 0.021 0.000 1.245 396 W CB -0.640 28.829 29.460 0.015 0.000 1.126 396 W HN 0.285 nan 8.180 nan 0.000 0.545 397 K N 1.247 121.194 120.400 -0.756 0.000 2.026 397 K HA -0.170 4.151 4.320 0.002 0.000 0.208 397 K C 1.513 177.992 176.600 -0.202 0.000 1.048 397 K CA 2.444 58.362 56.287 -0.615 0.000 0.929 397 K CB -0.451 31.541 32.500 -0.847 0.000 0.713 397 K HN 0.106 nan 8.250 nan 0.000 0.439 398 D N 0.865 121.161 120.400 -0.174 0.000 2.084 398 D HA -0.116 4.525 4.640 0.002 0.000 0.196 398 D C 1.766 178.062 176.300 -0.007 0.000 0.985 398 D CA 1.127 55.078 54.000 -0.081 0.000 0.826 398 D CB -0.068 40.690 40.800 -0.071 0.000 0.978 398 D HN 0.081 nan 8.370 nan 0.000 0.456 399 K N 0.373 120.791 120.400 0.030 0.000 2.059 399 K HA -0.186 4.135 4.320 0.002 0.000 0.212 399 K C 2.148 178.812 176.600 0.107 0.000 1.050 399 K CA 1.522 57.857 56.287 0.080 0.000 0.927 399 K CB -0.222 32.347 32.500 0.115 0.000 0.714 399 K HN 0.139 nan 8.250 nan 0.000 0.447 400 A N 0.827 123.731 122.820 0.140 0.000 1.930 400 A HA 0.027 4.348 4.320 0.002 0.000 0.215 400 A C 2.282 179.946 177.584 0.132 0.000 1.176 400 A CA 1.387 53.531 52.037 0.178 0.000 0.632 400 A CB -0.498 18.654 19.000 0.253 0.000 0.819 400 A HN 0.338 nan 8.150 nan 0.000 0.445 401 A N -0.300 122.563 122.820 0.071 0.000 1.940 401 A HA -0.053 4.268 4.320 0.002 0.000 0.219 401 A C 2.215 179.817 177.584 0.030 0.000 1.176 401 A CA 1.914 53.969 52.037 0.030 0.000 0.631 401 A CB -0.903 18.080 19.000 -0.028 0.000 0.814 401 A HN 0.363 nan 8.150 nan 0.000 0.446 402 V N 0.238 120.177 119.914 0.042 0.000 2.307 402 V HA -0.201 3.920 4.120 0.002 0.000 0.245 402 V C 2.543 178.680 176.094 0.070 0.000 1.045 402 V CA 2.105 64.436 62.300 0.052 0.000 1.024 402 V CB -0.721 31.138 31.823 0.061 0.000 0.651 402 V HN 0.515 nan 8.190 nan 0.000 0.449 403 E N 0.040 120.297 120.200 0.095 0.000 2.160 403 E HA -0.165 4.186 4.350 0.002 0.000 0.195 403 E C 2.079 178.721 176.600 0.069 0.000 0.991 403 E CA 1.272 57.741 56.400 0.113 0.000 0.810 403 E CB -0.347 29.374 29.700 0.036 0.000 0.742 403 E HN 0.608 nan 8.360 nan 0.000 0.466 404 I N 1.157 121.787 120.570 0.099 0.000 2.163 404 I HA -0.298 3.873 4.170 0.002 0.000 0.240 404 I C 1.789 177.909 176.117 0.005 0.000 1.081 404 I CA 1.244 62.610 61.300 0.109 0.000 1.353 404 I CB -0.455 37.645 38.000 0.167 0.000 1.054 404 I HN 0.046 nan 8.210 nan 0.000 0.407 405 N N 1.015 119.708 118.700 -0.010 0.000 2.069 405 N HA -0.214 4.527 4.740 0.002 0.000 0.191 405 N C 1.720 177.210 175.510 -0.033 0.000 1.031 405 N CA 1.069 54.094 53.050 -0.041 0.000 0.852 405 N CB -0.415 38.051 38.487 -0.034 0.000 1.018 405 N HN 0.131 nan 8.380 nan 0.000 0.423 406 L N 1.011 122.224 121.223 -0.016 0.000 1.997 406 L HA -0.248 4.093 4.340 0.002 0.000 0.216 406 L C 2.098 178.882 176.870 -0.142 0.000 1.074 406 L CA 1.971 56.772 54.840 -0.066 0.000 0.763 406 L CB -1.030 40.993 42.059 -0.061 0.000 0.890 406 L HN 0.244 nan 8.230 nan 0.000 0.434 407 A N -1.511 121.196 122.820 -0.189 0.000 1.917 407 A HA -0.201 4.120 4.320 0.002 0.000 0.219 407 A C 2.282 179.806 177.584 -0.099 0.000 1.182 407 A CA 2.220 54.065 52.037 -0.320 0.000 0.633 407 A CB -1.177 17.323 19.000 -0.833 0.000 0.819 407 A HN 0.342 nan 8.150 nan 0.000 0.448 408 V N 0.042 119.929 119.914 -0.046 0.000 2.237 408 V HA -0.294 3.827 4.120 0.002 0.000 0.245 408 V C 2.580 178.721 176.094 0.078 0.000 1.046 408 V CA 2.098 64.419 62.300 0.036 0.000 1.007 408 V CB -0.870 30.892 31.823 -0.103 0.000 0.638 408 V HN 0.600 nan 8.190 nan 0.000 0.445 409 L N -0.492 120.727 121.223 -0.006 0.000 1.997 409 L HA -0.316 4.025 4.340 0.002 0.000 0.216 409 L C 2.586 179.501 176.870 0.075 0.000 1.074 409 L CA 2.511 57.361 54.840 0.017 0.000 0.763 409 L CB -0.889 41.171 42.059 0.002 0.000 0.890 409 L HN 0.535 nan 8.230 nan 0.000 0.434 410 H N -0.149 118.889 119.070 -0.053 0.000 2.267 410 H HA -0.166 4.391 4.556 0.002 0.000 0.297 410 H C 2.380 177.701 175.328 -0.012 0.000 1.080 410 H CA 2.150 58.154 56.048 -0.073 0.000 1.278 410 H CB -0.145 29.507 29.762 -0.182 0.000 1.365 410 H HN 0.211 nan 8.280 nan 0.000 0.489 411 S N 0.008 115.720 115.700 0.019 0.000 2.372 411 S HA -0.229 4.242 4.470 0.002 0.000 0.227 411 S C 2.036 176.623 174.600 -0.021 0.000 1.044 411 S CA 1.669 59.862 58.200 -0.012 0.000 1.050 411 S CB -0.746 62.518 63.200 0.107 0.000 0.901 411 S HN 0.332 nan 8.310 nan 0.000 0.447 412 F N 1.682 121.588 119.950 -0.072 0.000 2.084 412 F HA -0.072 4.456 4.527 0.002 0.000 0.296 412 F C 2.815 178.567 175.800 -0.081 0.000 1.111 412 F CA 1.258 59.230 58.000 -0.046 0.000 1.224 412 F CB -0.795 38.201 39.000 -0.007 0.000 0.991 412 F HN 0.152 nan 8.300 nan 0.000 0.471 413 Q N -0.397 119.459 119.800 0.093 0.000 2.234 413 Q HA -0.224 4.117 4.340 0.002 0.000 0.206 413 Q C 2.119 178.061 176.000 -0.097 0.000 0.980 413 Q CA 1.448 57.242 55.803 -0.014 0.000 0.869 413 Q CB -0.318 28.401 28.738 -0.033 0.000 0.912 413 Q HN 0.419 nan 8.270 nan 0.000 0.436 414 L N -0.848 120.268 121.223 -0.178 0.000 2.209 414 L HA 0.108 4.449 4.340 0.002 0.000 0.207 414 L C 1.693 178.475 176.870 -0.145 0.000 1.094 414 L CA 1.046 55.755 54.840 -0.219 0.000 0.790 414 L CB -0.050 41.777 42.059 -0.387 0.000 0.932 414 L HN 0.041 nan 8.230 nan 0.000 0.447 415 A N -1.049 121.687 122.820 -0.139 0.000 2.278 415 A HA 0.096 4.417 4.320 0.002 0.000 0.212 415 A C 0.512 178.036 177.584 -0.100 0.000 1.213 415 A CA -0.163 51.796 52.037 -0.130 0.000 0.840 415 A CB -0.327 18.561 19.000 -0.188 0.000 0.866 415 A HN 0.348 nan 8.150 nan 0.000 0.489 416 K N -0.700 119.655 120.400 -0.076 0.000 3.244 416 K HA -0.128 4.193 4.320 0.002 0.000 0.270 416 K C -0.742 175.836 176.600 -0.036 0.000 1.016 416 K CA 0.789 57.045 56.287 -0.052 0.000 0.754 416 K CB -2.529 29.939 32.500 -0.054 0.000 1.326 416 K HN 0.297 nan 8.250 nan 0.000 0.465 417 V N 0.635 120.550 119.914 0.001 0.000 2.604 417 V HA 0.233 4.354 4.120 0.002 0.000 0.305 417 V C 0.710 176.905 176.094 0.168 0.000 1.043 417 V CA -0.842 61.499 62.300 0.068 0.000 0.888 417 V CB 2.200 34.034 31.823 0.018 0.000 0.995 417 V HN 0.310 nan 8.190 nan 0.000 0.429 418 T N 5.464 120.068 114.554 0.083 0.000 2.888 418 T HA 0.490 4.841 4.350 0.002 0.000 0.301 418 T C -0.368 174.375 174.700 0.072 0.000 1.001 418 T CA 0.642 62.689 62.100 -0.088 0.000 1.147 418 T CB 0.210 68.852 68.868 -0.377 0.000 0.931 418 T HN 0.481 nan 8.240 nan 0.000 0.541 419 I N 3.151 123.706 120.570 -0.024 0.000 2.841 419 I HA 0.613 4.784 4.170 0.002 0.000 0.298 419 I C -1.458 174.682 176.117 0.037 0.000 1.304 419 I CA -0.773 60.541 61.300 0.023 0.000 1.019 419 I CB 2.183 40.117 38.000 -0.111 0.000 1.282 419 I HN 0.429 nan 8.210 nan 0.000 0.432 420 V N 6.260 126.265 119.914 0.152 0.000 2.588 420 V HA 0.537 4.658 4.120 0.002 0.000 0.304 420 V C -1.071 175.092 176.094 0.115 0.000 1.042 420 V CA -0.352 62.046 62.300 0.162 0.000 0.877 420 V CB 2.015 34.035 31.823 0.328 0.000 0.996 420 V HN 0.915 nan 8.190 nan 0.000 0.425 421 D N 3.958 124.407 120.400 0.081 0.000 2.377 421 D HA 0.164 4.805 4.640 0.002 0.000 0.245 421 D C 1.260 177.602 176.300 0.071 0.000 1.196 421 D CA 0.096 54.144 54.000 0.081 0.000 0.962 421 D CB 0.412 41.238 40.800 0.043 0.000 1.127 421 D HN 0.725 nan 8.370 nan 0.000 0.471 422 H N -0.767 118.267 119.070 -0.060 0.000 2.491 422 H HA -0.101 4.456 4.556 0.002 0.000 0.290 422 H C 0.964 176.199 175.328 -0.155 0.000 1.050 422 H CA 1.195 57.161 56.048 -0.137 0.000 1.309 422 H CB -0.510 29.116 29.762 -0.227 0.000 1.392 422 H HN 0.504 nan 8.280 nan 0.000 0.554 423 H N 1.094 119.991 119.070 -0.288 0.000 2.317 423 H HA 0.178 4.735 4.556 0.002 0.000 0.304 423 H C 2.520 177.828 175.328 -0.034 0.000 1.067 423 H CA 1.267 57.218 56.048 -0.162 0.000 1.352 423 H CB -0.263 29.370 29.762 -0.216 0.000 1.398 423 H HN 0.476 nan 8.280 nan 0.000 0.510 424 A N 1.532 124.419 122.820 0.111 0.000 1.908 424 A HA -0.152 4.169 4.320 0.002 0.000 0.218 424 A C 2.682 180.342 177.584 0.126 0.000 1.181 424 A CA 1.987 54.088 52.037 0.105 0.000 0.627 424 A CB -0.899 18.156 19.000 0.092 0.000 0.818 424 A HN 0.444 nan 8.150 nan 0.000 0.445 425 A N -0.318 122.576 122.820 0.124 0.000 1.877 425 A HA -0.126 4.195 4.320 0.002 0.000 0.216 425 A C 2.441 180.120 177.584 0.158 0.000 1.186 425 A CA 2.659 54.784 52.037 0.146 0.000 0.620 425 A CB -1.439 17.634 19.000 0.123 0.000 0.822 425 A HN 0.797 nan 8.150 nan 0.000 0.443 426 T N -2.541 112.087 114.554 0.124 0.000 2.951 426 T HA -0.035 4.316 4.350 0.002 0.000 0.268 426 T C 1.640 176.462 174.700 0.204 0.000 1.073 426 T CA 1.255 63.448 62.100 0.155 0.000 1.134 426 T CB -0.598 68.322 68.868 0.085 0.000 0.884 426 T HN 0.084 nan 8.240 nan 0.000 0.479 427 V N 2.793 122.805 119.914 0.165 0.000 2.358 427 V HA -0.133 3.988 4.120 0.002 0.000 0.246 427 V C 3.120 179.306 176.094 0.153 0.000 1.047 427 V CA 1.939 64.328 62.300 0.148 0.000 1.035 427 V CB -0.951 30.942 31.823 0.117 0.000 0.658 427 V HN 0.773 nan 8.190 nan 0.000 0.452 428 S N -0.824 114.979 115.700 0.171 0.000 2.496 428 S HA -0.045 4.426 4.470 0.002 0.000 0.224 428 S C 1.831 176.557 174.600 0.209 0.000 0.996 428 S CA 0.581 58.880 58.200 0.164 0.000 0.927 428 S CB -0.553 62.744 63.200 0.162 0.000 0.774 428 S HN 0.469 nan 8.310 nan 0.000 0.524 429 F N 2.374 122.390 119.950 0.111 0.000 2.206 429 F HA 0.113 4.641 4.527 0.002 0.000 0.298 429 F C 2.217 178.103 175.800 0.142 0.000 1.090 429 F CA 1.099 59.180 58.000 0.136 0.000 1.323 429 F CB -0.287 38.772 39.000 0.097 0.000 1.028 429 F HN 0.083 nan 8.300 nan 0.000 0.492 430 M N 0.239 119.938 119.600 0.165 0.000 2.106 430 M HA -0.224 4.257 4.480 0.002 0.000 0.259 430 M C 2.198 178.479 176.300 -0.031 0.000 1.068 430 M CA 1.620 56.953 55.300 0.054 0.000 1.100 430 M CB -1.317 31.349 32.600 0.110 0.000 1.351 430 M HN 0.069 nan 8.290 nan 0.000 0.404 431 K N -0.359 120.052 120.400 0.019 0.000 2.026 431 K HA -0.202 4.119 4.320 0.002 0.000 0.208 431 K C 2.021 178.602 176.600 -0.032 0.000 1.048 431 K CA 1.838 58.131 56.287 0.010 0.000 0.929 431 K CB -0.688 31.844 32.500 0.054 0.000 0.713 431 K HN 0.403 nan 8.250 nan 0.000 0.439 432 H N 0.135 119.112 119.070 -0.156 0.000 2.353 432 H HA -0.015 4.542 4.556 0.002 0.000 0.300 432 H C 1.763 176.914 175.328 -0.295 0.000 1.090 432 H CA 2.106 58.031 56.048 -0.205 0.000 1.327 432 H CB -0.211 29.402 29.762 -0.248 0.000 1.383 432 H HN 0.156 nan 8.280 nan 0.000 0.508 433 L N -0.069 120.831 121.223 -0.538 0.000 2.013 433 L HA -0.224 4.117 4.340 0.002 0.000 0.212 433 L C 2.324 179.028 176.870 -0.277 0.000 1.073 433 L CA 2.057 56.626 54.840 -0.452 0.000 0.753 433 L CB -0.609 41.257 42.059 -0.322 0.000 0.890 433 L HN 0.421 nan 8.230 nan 0.000 0.432 434 D N -0.097 120.193 120.400 -0.183 0.000 2.104 434 D HA -0.196 4.445 4.640 0.002 0.000 0.194 434 D C 1.845 178.074 176.300 -0.118 0.000 0.994 434 D CA 1.355 55.286 54.000 -0.115 0.000 0.830 434 D CB 0.042 40.803 40.800 -0.065 0.000 0.959 434 D HN 0.158 nan 8.370 nan 0.000 0.452 435 N N 0.566 119.188 118.700 -0.129 0.000 2.036 435 N HA -0.148 4.593 4.740 0.002 0.000 0.195 435 N C 1.629 177.062 175.510 -0.129 0.000 1.037 435 N CA 1.067 54.062 53.050 -0.093 0.000 0.855 435 N CB -0.405 38.060 38.487 -0.036 0.000 1.033 435 N HN 0.321 nan 8.380 nan 0.000 0.423 436 E N 0.534 120.570 120.200 -0.274 0.000 2.204 436 E HA -0.166 4.185 4.350 0.002 0.000 0.195 436 E C 1.860 178.365 176.600 -0.158 0.000 0.990 436 E CA 0.566 56.808 56.400 -0.264 0.000 0.821 436 E CB -0.110 29.319 29.700 -0.452 0.000 0.750 436 E HN 0.367 nan 8.360 nan 0.000 0.477 437 Q N 1.523 121.238 119.800 -0.142 0.000 2.020 437 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 437 Q C 1.753 177.715 176.000 -0.062 0.000 0.982 437 Q CA 1.844 57.596 55.803 -0.086 0.000 0.838 437 Q CB -0.011 28.681 28.738 -0.077 0.000 0.899 437 Q HN 0.156 nan 8.270 nan 0.000 0.423 438 K N -0.621 119.744 120.400 -0.057 0.000 2.155 438 K HA 0.048 4.368 4.320 0.002 0.000 0.203 438 K C 1.921 178.501 176.600 -0.034 0.000 1.052 438 K CA 1.030 57.293 56.287 -0.040 0.000 0.948 438 K CB -0.123 32.358 32.500 -0.031 0.000 0.728 438 K HN 0.224 nan 8.250 nan 0.000 0.448 439 A N 0.884 123.683 122.820 -0.035 0.000 2.067 439 A HA 0.031 4.352 4.320 0.002 0.000 0.217 439 A C 1.789 179.359 177.584 -0.025 0.000 1.156 439 A CA 0.873 52.900 52.037 -0.016 0.000 0.683 439 A CB 0.126 19.133 19.000 0.012 0.000 0.808 439 A HN 0.131 nan 8.150 nan 0.000 0.455 440 R N -3.464 117.011 120.500 -0.042 0.000 2.636 440 R HA 0.189 4.530 4.340 0.002 0.000 0.259 440 R C 0.840 177.120 176.300 -0.035 0.000 0.970 440 R CA 0.667 56.745 56.100 -0.038 0.000 1.107 440 R CB 0.768 31.038 30.300 -0.052 0.000 1.687 440 R HN 0.746 nan 8.270 nan 0.000 0.527 441 G N 0.867 109.642 108.800 -0.042 0.000 2.132 441 G HA2 -0.151 3.810 3.960 0.002 0.000 0.228 441 G HA3 -0.151 3.810 3.960 0.002 0.000 0.228 441 G C 0.170 175.065 174.900 -0.009 0.000 1.000 441 G CA 0.138 45.213 45.100 -0.042 0.000 0.693 441 G HN 0.734 nan 8.290 nan 0.000 0.515 442 G N -2.353 106.445 108.800 -0.003 0.000 2.337 442 G HA2 0.543 4.504 3.960 0.002 0.000 0.298 442 G HA3 0.543 4.504 3.960 0.002 0.000 0.298 442 G C -0.890 174.024 174.900 0.023 0.000 1.335 442 G CA 0.400 45.529 45.100 0.049 0.000 0.875 442 G HN 1.914 nan 8.290 nan 0.000 0.579 443 C N 2.010 121.350 119.300 0.065 0.000 2.833 443 C HA 0.676 5.137 4.460 0.002 0.000 0.383 443 C C -2.542 172.428 174.990 -0.034 0.000 1.058 443 C CA -1.095 57.913 59.018 -0.018 0.000 1.259 443 C CB 1.131 28.804 27.740 -0.112 0.000 1.726 443 C HN 0.713 nan 8.230 nan 0.000 0.484 444 P HA 0.383 nan 4.420 nan 0.000 0.267 444 P C -0.595 176.610 177.300 -0.158 0.000 1.205 444 P CA 0.653 63.404 63.100 -0.582 0.000 0.765 444 P CB 0.992 32.124 31.700 -0.946 0.000 0.828 445 A N 2.558 125.353 122.820 -0.042 0.000 2.520 445 A HA 0.462 4.783 4.320 0.002 0.000 0.298 445 A C -1.204 176.436 177.584 0.093 0.000 1.051 445 A CA -0.538 51.559 52.037 0.099 0.000 0.690 445 A CB 1.461 20.626 19.000 0.276 0.000 1.281 445 A HN 0.458 nan 8.150 nan 0.000 0.402 446 D N 1.550 122.000 120.400 0.083 0.000 2.460 446 D HA 0.165 4.806 4.640 0.002 0.000 0.232 446 D C 0.612 177.050 176.300 0.229 0.000 1.079 446 D CA -0.484 53.594 54.000 0.130 0.000 0.864 446 D CB 0.593 41.407 40.800 0.023 0.000 1.048 446 D HN 0.607 nan 8.370 nan 0.000 0.523 447 W N 4.286 125.633 121.300 0.079 0.000 2.338 447 W HA -0.203 4.458 4.660 0.002 0.000 0.304 447 W C 1.851 178.417 176.519 0.079 0.000 1.212 447 W CA 2.005 59.386 57.345 0.060 0.000 1.264 447 W CB 0.135 29.610 29.460 0.024 0.000 1.142 447 W HN 0.557 nan 8.180 nan 0.000 0.512 448 A N -1.246 121.886 122.820 0.519 0.000 2.019 448 A HA -0.167 4.154 4.320 0.002 0.000 0.219 448 A C 1.451 179.128 177.584 0.155 0.000 1.164 448 A CA 1.498 53.769 52.037 0.390 0.000 0.644 448 A CB -1.181 18.069 19.000 0.415 0.000 0.805 448 A HN 0.528 nan 8.150 nan 0.000 0.449 449 W N -0.873 120.408 121.300 -0.032 0.000 2.704 449 W HA 0.209 4.870 4.660 0.002 0.000 0.266 449 W C 1.851 178.265 176.519 -0.175 0.000 1.266 449 W CA -0.071 57.229 57.345 -0.074 0.000 1.377 449 W CB -0.008 29.436 29.460 -0.027 0.000 1.082 449 W HN 0.129 nan 8.180 nan 0.000 0.608 450 I N -0.054 120.490 120.570 -0.045 0.000 2.353 450 I HA -0.075 4.096 4.170 0.002 0.000 0.248 450 I C 0.567 176.480 176.117 -0.340 0.000 1.119 450 I CA 0.838 61.976 61.300 -0.270 0.000 1.417 450 I CB -1.368 36.399 38.000 -0.388 0.000 1.078 450 I HN -0.412 nan 8.210 nan 0.000 0.421 451 V N 4.716 124.342 119.914 -0.480 0.000 2.479 451 V HA 0.088 4.209 4.120 0.002 0.000 0.281 451 V C -1.699 174.224 176.094 -0.285 0.000 1.031 451 V CA -1.068 60.945 62.300 -0.479 0.000 1.038 451 V CB 0.091 31.402 31.823 -0.852 0.000 0.981 451 V HN 0.141 nan 8.190 nan 0.000 0.478 452 P HA 0.203 nan 4.420 nan 0.000 0.271 452 P C -2.285 174.895 177.300 -0.199 0.000 1.244 452 P CA -1.456 61.529 63.100 -0.191 0.000 0.793 452 P CB 0.051 31.654 31.700 -0.163 0.000 0.984 453 P HA 0.172 nan 4.420 nan 0.000 0.255 453 P C 0.223 177.415 177.300 -0.181 0.000 1.248 453 P CA 0.598 63.585 63.100 -0.188 0.000 0.807 453 P CB 0.030 31.614 31.700 -0.193 0.000 1.150 454 I N -6.798 113.628 120.570 -0.240 0.000 3.002 454 I HA 0.534 4.705 4.170 0.002 0.000 0.310 454 I C 0.032 176.047 176.117 -0.170 0.000 1.087 454 I CA -1.332 59.849 61.300 -0.198 0.000 1.017 454 I CB 1.762 39.628 38.000 -0.224 0.000 1.226 454 I HN -0.428 nan 8.210 nan 0.000 0.443 455 S N 1.856 117.503 115.700 -0.089 0.000 3.581 455 S HA -0.185 4.286 4.470 0.002 0.000 0.354 455 S C 1.324 175.887 174.600 -0.062 0.000 1.059 455 S CA 0.771 58.954 58.200 -0.029 0.000 1.060 455 S CB -1.537 61.721 63.200 0.096 0.000 0.908 455 S HN 1.229 nan 8.310 nan 0.000 0.475 456 G N 2.259 110.993 108.800 -0.110 0.000 2.672 456 G HA2 -0.331 3.630 3.960 0.002 0.000 0.218 456 G HA3 -0.331 3.630 3.960 0.002 0.000 0.218 456 G C 1.523 176.268 174.900 -0.257 0.000 1.238 456 G CA 1.678 46.712 45.100 -0.110 0.000 0.791 456 G HN 1.257 nan 8.290 nan 0.000 0.606 457 S N 0.009 115.285 115.700 -0.705 0.000 2.474 457 S HA 0.070 4.541 4.470 0.002 0.000 0.235 457 S C 2.048 176.529 174.600 -0.198 0.000 0.997 457 S CA 0.842 58.399 58.200 -1.072 0.000 0.949 457 S CB -0.153 62.322 63.200 -1.207 0.000 0.766 457 S HN 0.055 nan 8.310 nan 0.000 0.517 458 L N 2.625 123.797 121.223 -0.085 0.000 2.633 458 L HA 0.204 4.545 4.340 0.002 0.000 0.235 458 L C 1.186 178.156 176.870 0.167 0.000 1.163 458 L CA 0.831 55.723 54.840 0.087 0.000 0.859 458 L CB -1.273 40.863 42.059 0.128 0.000 0.973 458 L HN 0.675 nan 8.230 nan 0.000 0.451 459 T N -5.748 108.889 114.554 0.139 0.000 2.893 459 T HA 0.426 4.777 4.350 0.002 0.000 0.291 459 T C -2.015 172.832 174.700 0.245 0.000 1.028 459 T CA -1.849 60.352 62.100 0.168 0.000 0.995 459 T CB 2.295 71.201 68.868 0.063 0.000 1.051 459 T HN -0.245 nan 8.240 nan 0.000 0.470 460 P HA -0.073 nan 4.420 nan 0.000 0.220 460 P C 1.844 179.338 177.300 0.324 0.000 1.148 460 P CA 1.003 64.292 63.100 0.315 0.000 0.803 460 P CB -0.382 31.453 31.700 0.226 0.000 0.782 461 V N -3.616 116.435 119.914 0.227 0.000 2.594 461 V HA -0.201 3.920 4.120 0.002 0.000 0.253 461 V C 2.306 178.490 176.094 0.149 0.000 1.069 461 V CA 1.270 63.675 62.300 0.176 0.000 1.082 461 V CB -2.250 29.607 31.823 0.057 0.000 0.680 461 V HN -0.107 nan 8.190 nan 0.000 0.469 462 F N 1.567 121.493 119.950 -0.040 0.000 2.202 462 F HA -0.146 4.382 4.527 0.001 0.000 0.301 462 F C 2.288 178.177 175.800 0.149 0.000 1.082 462 F CA 2.054 60.032 58.000 -0.036 0.000 1.313 462 F CB -0.212 38.631 39.000 -0.262 0.000 1.024 462 F HN 0.287 nan 8.300 nan 0.000 0.495 463 H N -0.887 118.484 119.070 0.501 0.000 2.517 463 H HA 0.175 4.732 4.556 0.001 0.000 0.282 463 H C 0.043 175.609 175.328 0.397 0.000 1.023 463 H CA 0.130 56.442 56.048 0.440 0.000 1.169 463 H CB -0.034 29.974 29.762 0.409 0.000 1.454 463 H HN 0.236 nan 8.280 nan 0.000 0.556 464 Q N 1.821 121.893 119.800 0.454 0.000 2.381 464 Q HA 0.174 4.515 4.340 0.002 0.000 0.263 464 Q C -0.611 175.620 176.000 0.385 0.000 1.030 464 Q CA -0.475 55.548 55.803 0.367 0.000 0.772 464 Q CB 0.712 29.637 28.738 0.310 0.000 1.232 464 Q HN 0.213 nan 8.270 nan 0.000 0.476 465 E N 3.314 123.688 120.200 0.291 0.000 2.442 465 E HA 0.139 4.490 4.350 0.002 0.000 0.262 465 E C -0.478 176.255 176.600 0.221 0.000 1.004 465 E CA 0.629 57.154 56.400 0.209 0.000 0.928 465 E CB 0.653 30.455 29.700 0.170 0.000 0.937 465 E HN 0.593 nan 8.360 nan 0.000 0.446 466 M N 1.704 121.435 119.600 0.219 0.000 2.433 466 M HA 0.308 4.789 4.480 0.002 0.000 0.290 466 M C -1.263 175.148 176.300 0.186 0.000 1.173 466 M CA -0.880 54.562 55.300 0.236 0.000 0.905 466 M CB 2.360 35.162 32.600 0.337 0.000 1.692 466 M HN 0.146 nan 8.290 nan 0.000 0.462 467 V N 2.026 122.054 119.914 0.191 0.000 2.435 467 V HA 0.511 4.632 4.120 0.002 0.000 0.290 467 V C -0.469 175.733 176.094 0.180 0.000 1.030 467 V CA -0.725 61.712 62.300 0.229 0.000 0.881 467 V CB 1.638 33.659 31.823 0.331 0.000 0.983 467 V HN 0.790 nan 8.190 nan 0.000 0.445 468 N N 3.162 121.961 118.700 0.166 0.000 2.362 468 N HA 0.691 5.432 4.740 0.002 0.000 0.298 468 N C -1.191 174.398 175.510 0.132 0.000 1.048 468 N CA -0.395 52.664 53.050 0.015 0.000 0.858 468 N CB 1.716 40.224 38.487 0.036 0.000 1.218 468 N HN 0.689 nan 8.380 nan 0.000 0.488 469 Y N -0.134 120.186 120.300 0.033 0.000 2.779 469 Y HA 0.530 5.081 4.550 0.001 0.000 0.340 469 Y C -1.178 174.727 175.900 0.010 0.000 1.252 469 Y CA -1.234 56.879 58.100 0.022 0.000 1.072 469 Y CB 0.829 39.306 38.460 0.028 0.000 1.343 469 Y HN 0.192 nan 8.280 nan 0.000 0.450 470 I N 3.487 124.165 120.570 0.179 0.000 2.330 470 I HA 0.460 4.631 4.170 0.002 0.000 0.289 470 I C -0.838 175.346 176.117 0.112 0.000 1.001 470 I CA -0.597 60.745 61.300 0.070 0.000 1.193 470 I CB 1.123 39.150 38.000 0.044 0.000 1.345 470 I HN 0.430 nan 8.210 nan 0.000 0.461 471 L N 4.352 125.612 121.223 0.061 0.000 2.322 471 L HA 0.560 4.901 4.340 0.002 0.000 0.269 471 L C 0.150 177.025 176.870 0.007 0.000 1.012 471 L CA -0.579 54.303 54.840 0.070 0.000 0.815 471 L CB 2.080 44.184 42.059 0.074 0.000 1.295 471 L HN 0.551 nan 8.230 nan 0.000 0.438 472 S N 1.148 116.859 115.700 0.019 0.000 2.513 472 S HA 0.627 5.098 4.470 0.002 0.000 0.299 472 S C -2.565 172.045 174.600 0.017 0.000 1.087 472 S CA -1.425 56.771 58.200 -0.007 0.000 1.012 472 S CB 1.815 65.027 63.200 0.020 0.000 1.044 472 S HN 0.240 nan 8.310 nan 0.000 0.485 473 P HA 0.402 nan 4.420 nan 0.000 0.268 473 P C -1.307 175.863 177.300 -0.216 0.000 1.208 473 P CA -0.091 62.910 63.100 -0.166 0.000 0.777 473 P CB 0.507 32.060 31.700 -0.244 0.000 0.875 474 A N 1.373 124.017 122.820 -0.292 0.000 2.594 474 A HA 0.688 5.008 4.320 0.002 0.000 0.295 474 A C -1.424 175.916 177.584 -0.406 0.000 1.071 474 A CA -0.508 51.369 52.037 -0.266 0.000 0.685 474 A CB 0.729 19.651 19.000 -0.131 0.000 1.285 474 A HN 0.303 nan 8.150 nan 0.000 0.405 475 F N 0.898 120.748 119.950 -0.165 0.000 2.379 475 F HA 0.694 5.222 4.527 0.002 0.000 0.332 475 F C 1.134 176.819 175.800 -0.191 0.000 1.096 475 F CA 0.148 58.044 58.000 -0.172 0.000 1.105 475 F CB 1.474 40.330 39.000 -0.241 0.000 1.189 475 F HN 0.538 nan 8.300 nan 0.000 0.515 476 R N 0.614 121.124 120.500 0.018 0.000 2.888 476 R HA 0.439 4.780 4.340 0.002 0.000 0.266 476 R C -1.559 174.669 176.300 -0.121 0.000 1.020 476 R CA -1.243 54.809 56.100 -0.080 0.000 0.963 476 R CB 1.700 31.997 30.300 -0.005 0.000 1.197 476 R HN 0.436 nan 8.270 nan 0.000 0.481 477 Y N 1.440 121.766 120.300 0.044 0.000 2.346 477 Y HA 0.107 4.658 4.550 0.002 0.000 0.330 477 Y C 0.647 176.553 175.900 0.009 0.000 1.178 477 Y CA 0.020 58.136 58.100 0.027 0.000 1.331 477 Y CB 0.802 39.263 38.460 0.002 0.000 1.253 477 Y HN 0.399 nan 8.280 nan 0.000 0.529 478 Q N 2.017 121.917 119.800 0.167 0.000 2.528 478 Q HA 0.730 5.071 4.340 0.002 0.000 0.289 478 Q C -2.866 173.124 176.000 -0.016 0.000 1.091 478 Q CA -2.492 53.346 55.803 0.058 0.000 0.797 478 Q CB 1.176 29.938 28.738 0.041 0.000 1.466 478 Q HN 0.314 nan 8.270 nan 0.000 0.436 479 P HA 0.144 nan 4.420 nan 0.000 0.272 479 P C -1.088 176.023 177.300 -0.316 0.000 1.223 479 P CA -0.270 62.719 63.100 -0.185 0.000 0.784 479 P CB 0.368 31.966 31.700 -0.169 0.000 0.923 480 D N 2.565 122.644 120.400 -0.534 0.000 2.425 480 D HA 0.039 4.679 4.640 0.002 0.000 0.247 480 D C -1.415 174.292 176.300 -0.987 0.000 1.147 480 D CA -1.085 52.326 54.000 -0.981 0.000 0.879 480 D CB 0.256 40.059 40.800 -1.663 0.000 1.179 480 D HN 0.190 nan 8.370 nan 0.000 0.456 481 P HA -0.026 nan 4.420 nan 0.000 0.231 481 P C -0.288 176.816 177.300 -0.327 0.000 1.158 481 P CA 0.701 63.518 63.100 -0.472 0.000 0.763 481 P CB 0.037 31.473 31.700 -0.439 0.000 0.805 482 W N 0.000 121.020 121.300 -0.467 0.000 2.388 482 W HA 0.000 4.661 4.660 0.001 0.000 0.303 482 W CA 0.000 57.171 57.345 -0.290 0.000 1.226 482 W CB 0.000 29.189 29.460 -0.451 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535