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 2io4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMKAKVIDAV SFSYILRTVG DFLSEANFIV TKEGIRVSGI DPSRVVFLDI DATA SEQUENCE FLPSSYFEGF EVSQEKEIIG FKLEDVNDIL KRVLKDDTLI LSSNESKLTL DATA SEQUENCE TFDGEFTRSF ELPLIQVEST QPPSVNLEFP FKAQLLTITF ADIIDELSDL DATA SEQUENCE GEVLNIHSKE NKLYFEVIGD LSTAKVELST DNGTLLEASG ADVSSSYGME DATA SEQUENCE YVANTTKMRR ASDSMELYFG SQIPLKLRFK LPQEGYGDFY IAPRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.225 176.300 -0.124 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 M N 2.555 122.058 119.600 -0.161 0.000 2.531 2 M HA 0.789 5.267 4.480 -0.004 0.000 0.286 2 M C -1.655 174.482 176.300 -0.272 0.000 1.232 2 M CA -0.421 54.726 55.300 -0.255 0.000 0.877 2 M CB 2.395 34.815 32.600 -0.301 0.000 1.726 2 M HN 0.427 nan 8.290 nan 0.000 0.463 3 K N 1.524 121.715 120.400 -0.350 0.000 2.482 3 K HA 0.929 5.246 4.320 -0.004 0.000 0.251 3 K C -2.214 174.162 176.600 -0.373 0.000 0.936 3 K CA -0.564 55.546 56.287 -0.295 0.000 0.791 3 K CB 2.090 34.470 32.500 -0.200 0.000 1.213 3 K HN 1.142 nan 8.250 nan 0.000 0.428 4 A N 3.783 126.422 122.820 -0.301 0.000 2.455 4 A HA 0.495 4.813 4.320 -0.004 0.000 0.300 4 A C -1.629 175.922 177.584 -0.057 0.000 1.040 4 A CA -0.814 51.080 52.037 -0.238 0.000 0.697 4 A CB 1.602 20.262 19.000 -0.567 0.000 1.265 4 A HN 0.693 nan 8.150 nan 0.000 0.407 5 K N 2.595 123.057 120.400 0.103 0.000 2.483 5 K HA 0.577 4.895 4.320 -0.004 0.000 0.256 5 K C -1.329 175.320 176.600 0.082 0.000 0.961 5 K CA -0.386 55.937 56.287 0.061 0.000 0.873 5 K CB 1.282 33.790 32.500 0.013 0.000 1.107 5 K HN 0.497 nan 8.250 nan 0.000 0.432 6 V N 6.287 126.170 119.914 -0.052 0.000 2.465 6 V HA 0.177 4.295 4.120 -0.004 0.000 0.279 6 V C 1.595 177.565 176.094 -0.207 0.000 1.045 6 V CA -0.483 61.656 62.300 -0.269 0.000 0.938 6 V CB 1.260 32.806 31.823 -0.462 0.000 0.986 6 V HN 0.843 nan 8.190 nan 0.000 0.467 7 I N 1.298 121.728 120.570 -0.233 0.000 2.277 7 I HA -0.013 4.154 4.170 -0.004 0.000 0.243 7 I C 1.070 177.119 176.117 -0.113 0.000 1.094 7 I CA 1.115 62.329 61.300 -0.142 0.000 1.393 7 I CB 0.044 37.969 38.000 -0.125 0.000 1.078 7 I HN 0.675 nan 8.210 nan 0.000 0.417 8 D N 1.465 121.774 120.400 -0.151 0.000 2.558 8 D HA 0.273 4.911 4.640 -0.004 0.000 0.221 8 D C 1.061 177.377 176.300 0.026 0.000 1.143 8 D CA 0.016 53.980 54.000 -0.061 0.000 1.010 8 D CB 0.970 41.732 40.800 -0.064 0.000 1.068 8 D HN 0.180 nan 8.370 nan 0.000 0.511 9 A N 2.280 125.134 122.820 0.055 0.000 1.908 9 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 9 A C 2.295 180.029 177.584 0.250 0.000 1.181 9 A CA 1.180 53.315 52.037 0.164 0.000 0.627 9 A CB -0.433 18.660 19.000 0.155 0.000 0.818 9 A HN 0.425 nan 8.150 nan 0.000 0.445 10 V N 0.932 120.952 119.914 0.176 0.000 2.231 10 V HA -0.270 3.848 4.120 -0.004 0.000 0.248 10 V C 2.825 179.104 176.094 0.308 0.000 1.054 10 V CA 2.498 64.930 62.300 0.220 0.000 1.015 10 V CB -1.030 30.883 31.823 0.149 0.000 0.638 10 V HN 0.819 nan 8.190 nan 0.000 0.444 11 S N -1.125 114.705 115.700 0.216 0.000 2.603 11 S HA -0.055 4.413 4.470 -0.004 0.000 0.229 11 S C 1.508 176.285 174.600 0.294 0.000 0.972 11 S CA 0.956 59.277 58.200 0.202 0.000 0.935 11 S CB -0.505 62.762 63.200 0.112 0.000 0.769 11 S HN 0.609 nan 8.310 nan 0.000 0.536 12 F N 2.069 122.123 119.950 0.173 0.000 2.453 12 F HA 0.262 4.786 4.527 -0.004 0.000 0.284 12 F C 2.357 178.258 175.800 0.168 0.000 1.065 12 F CA 0.734 58.849 58.000 0.191 0.000 1.411 12 F CB -0.425 38.684 39.000 0.180 0.000 1.131 12 F HN 0.297 nan 8.300 nan 0.000 0.582 13 S N -0.547 115.261 115.700 0.180 0.000 2.419 13 S HA -0.232 4.236 4.470 -0.004 0.000 0.233 13 S C 1.852 176.377 174.600 -0.126 0.000 1.016 13 S CA 1.372 59.572 58.200 -0.000 0.000 0.974 13 S CB -0.900 62.340 63.200 0.067 0.000 0.786 13 S HN 0.539 nan 8.310 nan 0.000 0.492 14 Y N 1.038 121.317 120.300 -0.036 0.000 2.420 14 Y HA 0.284 4.831 4.550 -0.004 0.000 0.292 14 Y C 2.078 177.939 175.900 -0.066 0.000 1.119 14 Y CA 0.673 58.746 58.100 -0.045 0.000 1.229 14 Y CB -0.143 38.298 38.460 -0.031 0.000 1.026 14 Y HN 0.270 nan 8.280 nan 0.000 0.554 15 I N -0.968 119.624 120.570 0.037 0.000 2.142 15 I HA -0.311 3.857 4.170 -0.004 0.000 0.240 15 I C 1.763 177.858 176.117 -0.037 0.000 1.078 15 I CA 1.174 62.468 61.300 -0.010 0.000 1.343 15 I CB -0.372 37.583 38.000 -0.076 0.000 1.046 15 I HN 0.158 nan 8.210 nan 0.000 0.405 16 L N 0.292 121.409 121.223 -0.178 0.000 2.191 16 L HA -0.143 4.195 4.340 -0.004 0.000 0.212 16 L C 2.513 179.364 176.870 -0.031 0.000 1.103 16 L CA 1.561 56.333 54.840 -0.112 0.000 0.769 16 L CB -0.768 41.166 42.059 -0.208 0.000 0.908 16 L HN 0.102 nan 8.230 nan 0.000 0.438 17 R N -1.301 119.155 120.500 -0.073 0.000 2.115 17 R HA -0.104 4.234 4.340 -0.004 0.000 0.226 17 R C 2.015 178.305 176.300 -0.016 0.000 1.100 17 R CA 1.559 57.611 56.100 -0.080 0.000 0.980 17 R CB -0.079 30.101 30.300 -0.200 0.000 0.875 17 R HN 0.318 nan 8.270 nan 0.000 0.445 18 T N -0.059 114.522 114.554 0.046 0.000 2.857 18 T HA -0.060 4.288 4.350 -0.004 0.000 0.266 18 T C 1.773 176.642 174.700 0.282 0.000 1.048 18 T CA 1.126 63.296 62.100 0.116 0.000 1.139 18 T CB -0.004 68.944 68.868 0.134 0.000 0.874 18 T HN 0.002 nan 8.240 nan 0.000 0.455 19 V N 1.583 121.667 119.914 0.284 0.000 2.407 19 V HA -0.073 4.045 4.120 -0.004 0.000 0.248 19 V C 2.850 179.087 176.094 0.238 0.000 1.055 19 V CA 1.892 64.391 62.300 0.332 0.000 1.049 19 V CB -1.269 30.670 31.823 0.194 0.000 0.662 19 V HN 0.588 nan 8.190 nan 0.000 0.455 20 G N -0.699 108.170 108.800 0.114 0.000 2.509 20 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.218 20 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.218 20 G C 1.126 176.015 174.900 -0.019 0.000 1.124 20 G CA 0.694 45.823 45.100 0.048 0.000 0.776 20 G HN 0.482 nan 8.290 nan 0.000 0.547 21 D N -0.238 120.100 120.400 -0.104 0.000 2.269 21 D HA 0.028 4.666 4.640 -0.004 0.000 0.208 21 D C 1.623 177.676 176.300 -0.413 0.000 0.963 21 D CA 0.541 54.342 54.000 -0.332 0.000 0.864 21 D CB -0.025 40.442 40.800 -0.556 0.000 0.936 21 D HN 0.471 nan 8.370 nan 0.000 0.505 22 F N -0.609 119.406 119.950 0.107 0.000 2.592 22 F HA 0.270 4.795 4.527 -0.003 0.000 0.280 22 F C 0.843 176.688 175.800 0.075 0.000 1.083 22 F CA -0.088 57.989 58.000 0.127 0.000 1.365 22 F CB 0.566 39.667 39.000 0.169 0.000 1.100 22 F HN -0.278 nan 8.300 nan 0.000 0.633 23 L N -0.464 120.884 121.223 0.209 0.000 2.346 23 L HA 0.389 4.727 4.340 -0.004 0.000 0.274 23 L C 0.816 177.694 176.870 0.013 0.000 1.007 23 L CA -0.484 54.406 54.840 0.084 0.000 0.818 23 L CB 1.941 44.019 42.059 0.031 0.000 1.284 23 L HN -0.153 nan 8.230 nan 0.000 0.424 24 S N 0.636 116.325 115.700 -0.018 0.000 2.395 24 S HA -0.005 4.463 4.470 -0.004 0.000 0.225 24 S C 0.168 174.700 174.600 -0.112 0.000 1.027 24 S CA 0.507 58.682 58.200 -0.042 0.000 0.965 24 S CB -0.097 63.086 63.200 -0.029 0.000 0.812 24 S HN 0.789 nan 8.310 nan 0.000 0.482 25 E N -0.394 119.695 120.200 -0.185 0.000 2.392 25 E HA 0.791 5.139 4.350 -0.004 0.000 0.279 25 E C -1.148 175.179 176.600 -0.454 0.000 0.964 25 E CA -1.230 54.958 56.400 -0.353 0.000 0.777 25 E CB 1.874 31.438 29.700 -0.227 0.000 1.249 25 E HN 0.121 nan 8.360 nan 0.000 0.449 26 A N 1.822 124.147 122.820 -0.826 0.000 2.581 26 A HA 0.633 4.951 4.320 -0.004 0.000 0.290 26 A C -1.659 175.544 177.584 -0.634 0.000 1.119 26 A CA -0.998 50.629 52.037 -0.684 0.000 0.670 26 A CB 1.540 20.148 19.000 -0.654 0.000 1.280 26 A HN 0.652 nan 8.150 nan 0.000 0.425 27 N N -0.425 118.133 118.700 -0.238 0.000 2.362 27 N HA 0.589 5.327 4.740 -0.004 0.000 0.298 27 N C -1.435 174.141 175.510 0.110 0.000 1.048 27 N CA -0.226 52.819 53.050 -0.008 0.000 0.858 27 N CB 1.305 39.816 38.487 0.041 0.000 1.218 27 N HN 0.478 nan 8.380 nan 0.000 0.488 28 F N 2.316 122.484 119.950 0.363 0.000 2.444 28 F HA 0.262 4.787 4.527 -0.004 0.000 0.360 28 F C 0.232 176.130 175.800 0.164 0.000 1.106 28 F CA -0.628 57.519 58.000 0.245 0.000 1.170 28 F CB 0.513 39.613 39.000 0.166 0.000 1.113 28 F HN 0.212 nan 8.300 nan 0.000 0.521 29 I N 5.891 126.660 120.570 0.332 0.000 2.287 29 I HA 0.157 4.324 4.170 -0.004 0.000 0.290 29 I C -0.240 176.017 176.117 0.233 0.000 1.069 29 I CA -0.552 60.886 61.300 0.231 0.000 1.237 29 I CB 0.490 38.599 38.000 0.180 0.000 1.418 29 I HN 0.141 nan 8.210 nan 0.000 0.481 30 V N 6.798 126.821 119.914 0.181 0.000 2.383 30 V HA 0.558 4.675 4.120 -0.004 0.000 0.275 30 V C 0.569 176.747 176.094 0.139 0.000 1.036 30 V CA -0.329 62.060 62.300 0.149 0.000 0.889 30 V CB 1.274 33.118 31.823 0.037 0.000 0.985 30 V HN 0.880 nan 8.190 nan 0.000 0.459 31 T N 0.954 115.636 114.554 0.213 0.000 2.887 31 T HA 0.463 4.810 4.350 -0.004 0.000 0.292 31 T C 0.771 175.635 174.700 0.273 0.000 1.087 31 T CA -0.961 61.253 62.100 0.189 0.000 1.009 31 T CB 1.962 70.935 68.868 0.175 0.000 1.203 31 T HN 0.411 nan 8.240 nan 0.000 0.518 32 K N 0.590 121.116 120.400 0.210 0.000 2.107 32 K HA -0.200 4.118 4.320 -0.004 0.000 0.211 32 K C 2.040 178.818 176.600 0.296 0.000 1.049 32 K CA 2.155 58.592 56.287 0.250 0.000 0.927 32 K CB -0.175 32.414 32.500 0.150 0.000 0.714 32 K HN 0.733 nan 8.250 nan 0.000 0.452 33 E N 0.296 120.637 120.200 0.235 0.000 2.274 33 E HA -0.003 4.345 4.350 -0.004 0.000 0.194 33 E C 1.269 177.989 176.600 0.200 0.000 0.996 33 E CA 1.064 57.600 56.400 0.227 0.000 0.840 33 E CB 0.119 29.969 29.700 0.250 0.000 0.772 33 E HN 0.391 nan 8.360 nan 0.000 0.491 34 G N 0.565 109.497 108.800 0.220 0.000 2.373 34 G HA2 0.250 4.208 3.960 -0.004 0.000 0.250 34 G HA3 0.250 4.208 3.960 -0.004 0.000 0.250 34 G C -1.514 173.550 174.900 0.273 0.000 1.304 34 G CA -0.619 44.472 45.100 -0.015 0.000 0.948 34 G HN 0.048 nan 8.290 nan 0.000 0.474 35 I N 0.821 121.485 120.570 0.156 0.000 2.474 35 I HA 0.638 4.806 4.170 -0.004 0.000 0.294 35 I C 0.269 176.580 176.117 0.322 0.000 1.005 35 I CA -0.741 60.719 61.300 0.265 0.000 1.113 35 I CB 2.069 40.217 38.000 0.247 0.000 1.289 35 I HN 0.587 nan 8.210 nan 0.000 0.436 36 R N 4.964 125.683 120.500 0.364 0.000 2.637 36 R HA 0.805 5.142 4.340 -0.004 0.000 0.291 36 R C -1.905 174.542 176.300 0.245 0.000 0.963 36 R CA -0.516 55.777 56.100 0.321 0.000 0.901 36 R CB 2.066 32.528 30.300 0.271 0.000 1.160 36 R HN 0.463 nan 8.270 nan 0.000 0.457 37 V N 2.881 122.889 119.914 0.156 0.000 2.482 37 V HA 0.429 4.546 4.120 -0.004 0.000 0.295 37 V C -0.905 175.185 176.094 -0.007 0.000 1.026 37 V CA -0.579 61.775 62.300 0.089 0.000 0.856 37 V CB 1.852 33.729 31.823 0.090 0.000 1.001 37 V HN 0.842 nan 8.190 nan 0.000 0.424 38 S N 2.322 118.022 115.700 0.000 0.000 2.542 38 S HA 0.991 5.459 4.470 -0.004 0.000 0.293 38 S C 0.043 174.648 174.600 0.008 0.000 1.089 38 S CA -0.339 57.842 58.200 -0.032 0.000 0.961 38 S CB 2.185 65.471 63.200 0.144 0.000 1.062 38 S HN 1.288 nan 8.310 nan 0.000 0.483 39 G N 0.821 109.620 108.800 -0.002 0.000 2.387 39 G HA2 0.517 4.474 3.960 -0.004 0.000 0.294 39 G HA3 0.517 4.474 3.960 -0.004 0.000 0.294 39 G C -2.007 173.004 174.900 0.184 0.000 1.509 39 G CA -0.751 44.410 45.100 0.101 0.000 0.806 39 G HN 0.595 nan 8.290 nan 0.000 0.546 40 I N 1.536 122.222 120.570 0.194 0.000 2.412 40 I HA 0.322 4.489 4.170 -0.004 0.000 0.296 40 I C 0.036 176.220 176.117 0.112 0.000 0.987 40 I CA -0.866 60.538 61.300 0.174 0.000 1.180 40 I CB 1.901 39.977 38.000 0.127 0.000 1.340 40 I HN 0.651 nan 8.210 nan 0.000 0.455 41 D N 6.771 127.244 120.400 0.122 0.000 2.360 41 D HA 0.106 4.744 4.640 -0.004 0.000 0.242 41 D C -2.017 174.353 176.300 0.115 0.000 1.184 41 D CA -1.711 52.385 54.000 0.161 0.000 0.930 41 D CB 0.817 41.780 40.800 0.272 0.000 1.161 41 D HN 0.170 nan 8.370 nan 0.000 0.447 42 P HA -0.140 nan 4.420 nan 0.000 0.216 42 P C 1.240 178.592 177.300 0.088 0.000 1.150 42 P CA 1.971 65.123 63.100 0.086 0.000 0.843 42 P CB -0.079 31.671 31.700 0.083 0.000 0.787 43 S N -1.489 114.282 115.700 0.119 0.000 2.607 43 S HA 0.035 4.503 4.470 -0.004 0.000 0.224 43 S C 0.869 175.506 174.600 0.061 0.000 0.969 43 S CA -0.094 58.174 58.200 0.112 0.000 0.927 43 S CB -0.898 62.422 63.200 0.199 0.000 0.772 43 S HN 0.023 nan 8.310 nan 0.000 0.533 44 R N -0.948 119.579 120.500 0.045 0.000 3.758 44 R HA -0.120 4.218 4.340 -0.004 0.000 0.299 44 R C 0.238 176.535 176.300 -0.004 0.000 1.182 44 R CA 0.671 56.785 56.100 0.023 0.000 0.809 44 R CB -2.433 27.880 30.300 0.023 0.000 1.249 44 R HN 0.437 nan 8.270 nan 0.000 0.497 45 V N -0.977 118.897 119.914 -0.067 0.000 3.379 45 V HA 0.110 4.227 4.120 -0.004 0.000 0.249 45 V C 0.638 176.652 176.094 -0.133 0.000 1.184 45 V CA 0.986 63.199 62.300 -0.146 0.000 1.106 45 V CB 1.275 32.861 31.823 -0.395 0.000 0.826 45 V HN 0.105 nan 8.190 nan 0.000 0.465 46 V N 0.687 120.532 119.914 -0.115 0.000 2.588 46 V HA 0.503 4.621 4.120 -0.004 0.000 0.304 46 V C -1.152 174.970 176.094 0.046 0.000 1.042 46 V CA -0.650 61.609 62.300 -0.069 0.000 0.877 46 V CB 2.116 33.813 31.823 -0.211 0.000 0.996 46 V HN 0.258 nan 8.190 nan 0.000 0.425 47 F N 7.182 127.097 119.950 -0.058 0.000 2.467 47 F HA 0.861 5.387 4.527 -0.003 0.000 0.336 47 F C -0.777 174.997 175.800 -0.044 0.000 1.123 47 F CA -1.024 56.931 58.000 -0.075 0.000 0.964 47 F CB 1.522 40.440 39.000 -0.138 0.000 1.136 47 F HN 0.439 nan 8.300 nan 0.000 0.447 48 L N 2.882 123.587 121.223 -0.863 0.000 2.319 48 L HA 0.849 5.187 4.340 -0.004 0.000 0.267 48 L C -1.593 174.597 176.870 -1.133 0.000 1.011 48 L CA -0.766 53.520 54.840 -0.923 0.000 0.818 48 L CB 1.913 43.529 42.059 -0.740 0.000 1.316 48 L HN 0.577 nan 8.230 nan 0.000 0.432 49 D N 1.487 121.450 120.400 -0.729 0.000 2.354 49 D HA 0.451 5.089 4.640 -0.004 0.000 0.230 49 D C -1.652 174.562 176.300 -0.144 0.000 1.361 49 D CA -0.157 53.624 54.000 -0.366 0.000 0.992 49 D CB 0.915 41.610 40.800 -0.175 0.000 1.409 49 D HN 0.560 nan 8.370 nan 0.000 0.573 50 I N 3.458 123.942 120.570 -0.143 0.000 2.378 50 I HA 0.456 4.623 4.170 -0.004 0.000 0.291 50 I C -0.723 175.336 176.117 -0.098 0.000 0.992 50 I CA -0.898 60.319 61.300 -0.138 0.000 1.154 50 I CB 0.920 38.861 38.000 -0.098 0.000 1.315 50 I HN 0.373 nan 8.210 nan 0.000 0.448 51 F N 7.721 127.346 119.950 -0.542 0.000 2.460 51 F HA 0.551 5.076 4.527 -0.003 0.000 0.341 51 F C -1.045 174.519 175.800 -0.393 0.000 1.130 51 F CA -0.954 56.756 58.000 -0.484 0.000 0.962 51 F CB 1.161 39.719 39.000 -0.736 0.000 1.171 51 F HN 0.233 nan 8.300 nan 0.000 0.436 52 L N 8.829 129.598 121.223 -0.756 0.000 2.297 52 L HA 0.436 4.773 4.340 -0.004 0.000 0.277 52 L C -2.329 174.021 176.870 -0.867 0.000 1.040 52 L CA -1.964 52.395 54.840 -0.802 0.000 0.867 52 L CB 0.866 42.613 42.059 -0.521 0.000 1.244 52 L HN 0.438 nan 8.230 nan 0.000 0.433 53 P HA 0.015 nan 4.420 nan 0.000 0.270 53 P C 0.798 177.904 177.300 -0.323 0.000 1.227 53 P CA -0.124 62.541 63.100 -0.725 0.000 0.788 53 P CB 0.689 32.186 31.700 -0.339 0.000 0.926 54 S N -0.471 114.976 115.700 -0.423 0.000 2.383 54 S HA -0.182 4.286 4.470 -0.004 0.000 0.229 54 S C 1.844 176.349 174.600 -0.158 0.000 1.030 54 S CA 1.755 59.550 58.200 -0.675 0.000 1.002 54 S CB -1.485 61.326 63.200 -0.649 0.000 0.829 54 S HN 0.390 nan 8.310 nan 0.000 0.467 55 S N 0.683 116.329 115.700 -0.091 0.000 2.419 55 S HA -0.081 4.387 4.470 -0.004 0.000 0.235 55 S C 1.347 175.921 174.600 -0.044 0.000 1.019 55 S CA 1.117 59.296 58.200 -0.034 0.000 0.982 55 S CB -0.594 62.594 63.200 -0.020 0.000 0.789 55 S HN 0.722 nan 8.310 nan 0.000 0.490 56 Y N 0.951 121.097 120.300 -0.256 0.000 2.352 56 Y HA 0.041 4.589 4.550 -0.004 0.000 0.292 56 Y C 0.053 175.590 175.900 -0.605 0.000 1.136 56 Y CA 0.692 58.504 58.100 -0.481 0.000 1.227 56 Y CB 0.048 38.067 38.460 -0.735 0.000 0.991 56 Y HN 0.093 nan 8.280 nan 0.000 0.545 57 F N -0.474 119.404 119.950 -0.121 0.000 2.497 57 F HA 0.325 4.849 4.527 -0.004 0.000 0.331 57 F C 1.331 177.079 175.800 -0.087 0.000 1.060 57 F CA -0.868 57.060 58.000 -0.120 0.000 0.989 57 F CB 1.089 40.102 39.000 0.023 0.000 1.245 57 F HN -0.269 nan 8.300 nan 0.000 0.486 58 E N 0.880 121.149 120.200 0.115 0.000 2.038 58 E HA 0.204 4.551 4.350 -0.004 0.000 0.190 58 E C 0.793 177.450 176.600 0.096 0.000 0.967 58 E CA 0.576 57.009 56.400 0.055 0.000 0.816 58 E CB -0.243 29.459 29.700 0.005 0.000 0.784 58 E HN 0.702 nan 8.360 nan 0.000 0.456 59 G N -0.294 108.564 108.800 0.097 0.000 2.356 59 G HA2 0.436 4.394 3.960 -0.004 0.000 0.298 59 G HA3 0.436 4.394 3.960 -0.004 0.000 0.298 59 G C -1.416 173.577 174.900 0.155 0.000 1.145 59 G CA -0.337 44.812 45.100 0.081 0.000 0.850 59 G HN 0.174 nan 8.290 nan 0.000 0.487 60 F N 2.159 122.075 119.950 -0.057 0.000 2.915 60 F HA 0.380 4.904 4.527 -0.004 0.000 0.350 60 F C -0.492 175.251 175.800 -0.094 0.000 1.248 60 F CA -0.771 57.158 58.000 -0.118 0.000 1.084 60 F CB 1.518 40.462 39.000 -0.094 0.000 1.391 60 F HN 0.658 nan 8.300 nan 0.000 0.548 61 E N 5.022 124.888 120.200 -0.557 0.000 2.356 61 E HA 0.782 5.130 4.350 -0.004 0.000 0.275 61 E C -1.878 174.432 176.600 -0.483 0.000 0.904 61 E CA -1.081 55.095 56.400 -0.374 0.000 0.757 61 E CB 2.872 32.454 29.700 -0.196 0.000 1.232 61 E HN 0.282 nan 8.360 nan 0.000 0.442 62 V N -0.029 119.705 119.914 -0.300 0.000 3.102 62 V HA 0.459 4.576 4.120 -0.004 0.000 0.312 62 V C 0.546 176.562 176.094 -0.130 0.000 1.135 62 V CA -0.330 61.829 62.300 -0.235 0.000 1.022 62 V CB 1.540 33.252 31.823 -0.185 0.000 1.056 62 V HN 0.920 nan 8.190 nan 0.000 0.436 63 S N -0.344 115.295 115.700 -0.102 0.000 2.559 63 S HA 0.404 4.872 4.470 -0.004 0.000 0.226 63 S C 0.153 174.729 174.600 -0.040 0.000 1.000 63 S CA -0.266 57.896 58.200 -0.064 0.000 0.948 63 S CB -0.019 63.145 63.200 -0.060 0.000 0.870 63 S HN 0.854 nan 8.310 nan 0.000 0.497 64 Q N 0.298 120.076 119.800 -0.037 0.000 2.590 64 Q HA 0.349 4.687 4.340 -0.004 0.000 0.295 64 Q C -0.138 175.860 176.000 -0.002 0.000 0.973 64 Q CA -0.899 54.896 55.803 -0.015 0.000 0.768 64 Q CB 0.976 29.709 28.738 -0.008 0.000 1.479 64 Q HN 0.102 nan 8.270 nan 0.000 0.419 65 E N 0.517 120.725 120.200 0.013 0.000 2.152 65 E HA -0.061 4.287 4.350 -0.004 0.000 0.192 65 E C -0.017 176.608 176.600 0.041 0.000 0.983 65 E CA 1.032 57.449 56.400 0.029 0.000 0.818 65 E CB 0.210 29.927 29.700 0.029 0.000 0.758 65 E HN 0.291 nan 8.360 nan 0.000 0.467 66 K N 0.654 121.075 120.400 0.035 0.000 2.615 66 K HA 0.250 4.568 4.320 -0.004 0.000 0.249 66 K C -1.844 174.781 176.600 0.042 0.000 0.977 66 K CA -0.270 56.045 56.287 0.047 0.000 0.833 66 K CB 1.935 34.464 32.500 0.047 0.000 1.208 66 K HN -0.060 nan 8.250 nan 0.000 0.443 67 E N 5.248 125.480 120.200 0.052 0.000 2.218 67 E HA 0.383 4.731 4.350 -0.004 0.000 0.263 67 E C -0.885 175.770 176.600 0.090 0.000 0.879 67 E CA -0.686 55.745 56.400 0.051 0.000 0.762 67 E CB 1.037 30.749 29.700 0.019 0.000 1.166 67 E HN 0.583 nan 8.360 nan 0.000 0.415 68 I N 6.005 126.629 120.570 0.090 0.000 2.321 68 I HA 0.341 4.508 4.170 -0.004 0.000 0.291 68 I C -0.301 175.900 176.117 0.141 0.000 0.998 68 I CA -0.625 60.745 61.300 0.116 0.000 1.227 68 I CB 1.039 39.088 38.000 0.083 0.000 1.368 68 I HN 0.446 nan 8.210 nan 0.000 0.466 69 I N 5.722 126.424 120.570 0.221 0.000 2.420 69 I HA 0.335 4.502 4.170 -0.004 0.000 0.282 69 I C 0.546 176.852 176.117 0.315 0.000 1.019 69 I CA -0.363 61.108 61.300 0.285 0.000 1.130 69 I CB 1.719 39.962 38.000 0.405 0.000 1.262 69 I HN 0.600 nan 8.210 nan 0.000 0.454 70 G N 6.667 115.590 108.800 0.204 0.000 2.339 70 G HA2 0.588 4.546 3.960 -0.004 0.000 0.287 70 G HA3 0.588 4.546 3.960 -0.004 0.000 0.287 70 G C -0.874 174.141 174.900 0.192 0.000 1.163 70 G CA -0.185 44.981 45.100 0.110 0.000 0.872 70 G HN 0.544 nan 8.290 nan 0.000 0.464 71 F N 0.268 120.205 119.950 -0.022 0.000 2.601 71 F HA 0.713 5.237 4.527 -0.004 0.000 0.309 71 F C -0.359 175.424 175.800 -0.028 0.000 1.089 71 F CA -1.714 56.283 58.000 -0.006 0.000 0.940 71 F CB 1.860 40.870 39.000 0.017 0.000 1.273 71 F HN 0.400 nan 8.300 nan 0.000 0.450 72 K N 2.416 122.871 120.400 0.092 0.000 2.218 72 K HA 0.402 4.720 4.320 -0.004 0.000 0.276 72 K C 0.239 176.936 176.600 0.162 0.000 1.022 72 K CA -0.522 55.776 56.287 0.017 0.000 0.946 72 K CB 1.330 33.858 32.500 0.047 0.000 1.000 72 K HN 0.986 nan 8.250 nan 0.000 0.468 73 L N 2.888 124.147 121.223 0.061 0.000 2.131 73 L HA -0.092 4.245 4.340 -0.004 0.000 0.206 73 L C 2.144 179.082 176.870 0.113 0.000 1.087 73 L CA 1.148 56.084 54.840 0.160 0.000 0.767 73 L CB -0.118 41.986 42.059 0.075 0.000 0.917 73 L HN 0.803 nan 8.230 nan 0.000 0.441 74 E N 0.060 120.295 120.200 0.059 0.000 2.058 74 E HA -0.242 4.106 4.350 -0.004 0.000 0.194 74 E C 1.641 178.266 176.600 0.042 0.000 0.997 74 E CA 1.552 57.972 56.400 0.033 0.000 0.801 74 E CB -0.019 29.691 29.700 0.017 0.000 0.746 74 E HN 0.487 nan 8.360 nan 0.000 0.450 75 D N 0.019 120.460 120.400 0.068 0.000 2.117 75 D HA -0.116 4.522 4.640 -0.004 0.000 0.197 75 D C 2.070 178.409 176.300 0.064 0.000 0.987 75 D CA 0.661 54.700 54.000 0.066 0.000 0.829 75 D CB -0.225 40.628 40.800 0.087 0.000 0.961 75 D HN 0.022 nan 8.370 nan 0.000 0.460 76 V N 1.452 121.435 119.914 0.115 0.000 2.358 76 V HA -0.171 3.947 4.120 -0.004 0.000 0.246 76 V C 2.039 178.157 176.094 0.040 0.000 1.047 76 V CA 1.323 63.674 62.300 0.085 0.000 1.035 76 V CB -0.365 31.520 31.823 0.104 0.000 0.658 76 V HN 0.161 nan 8.190 nan 0.000 0.452 77 N N 0.075 118.798 118.700 0.038 0.000 2.270 77 N HA -0.130 4.608 4.740 -0.004 0.000 0.181 77 N C 1.535 177.023 175.510 -0.036 0.000 1.016 77 N CA 1.239 54.285 53.050 -0.006 0.000 0.870 77 N CB -0.329 38.148 38.487 -0.018 0.000 0.979 77 N HN 0.450 nan 8.380 nan 0.000 0.431 78 D N 1.001 121.379 120.400 -0.036 0.000 2.123 78 D HA -0.074 4.563 4.640 -0.004 0.000 0.196 78 D C 2.095 178.322 176.300 -0.122 0.000 0.992 78 D CA 0.575 54.536 54.000 -0.064 0.000 0.833 78 D CB -0.197 40.576 40.800 -0.046 0.000 0.954 78 D HN 0.274 nan 8.370 nan 0.000 0.455 79 I N 0.747 121.225 120.570 -0.154 0.000 2.179 79 I HA -0.242 3.926 4.170 -0.004 0.000 0.242 79 I C 2.311 178.401 176.117 -0.045 0.000 1.088 79 I CA 0.773 61.893 61.300 -0.298 0.000 1.357 79 I CB -0.188 37.632 38.000 -0.300 0.000 1.051 79 I HN -0.018 nan 8.210 nan 0.000 0.409 80 L N 0.279 121.542 121.223 0.066 0.000 2.353 80 L HA -0.186 4.151 4.340 -0.004 0.000 0.220 80 L C 2.214 179.089 176.870 0.008 0.000 1.133 80 L CA 1.118 56.063 54.840 0.175 0.000 0.798 80 L CB -0.789 41.349 42.059 0.132 0.000 0.922 80 L HN 0.247 nan 8.230 nan 0.000 0.445 81 K N 0.201 120.563 120.400 -0.064 0.000 2.442 81 K HA -0.071 4.247 4.320 -0.004 0.000 0.198 81 K C 1.586 178.105 176.600 -0.135 0.000 1.044 81 K CA 0.601 56.827 56.287 -0.103 0.000 0.948 81 K CB 0.110 32.555 32.500 -0.092 0.000 0.762 81 K HN 0.263 nan 8.250 nan 0.000 0.472 82 R N 0.457 120.848 120.500 -0.182 0.000 2.359 82 R HA 0.087 4.425 4.340 -0.004 0.000 0.231 82 R C 0.531 176.481 176.300 -0.583 0.000 0.913 82 R CA -0.047 55.907 56.100 -0.243 0.000 1.075 82 R CB -0.543 29.690 30.300 -0.111 0.000 1.087 82 R HN 0.001 nan 8.270 nan 0.000 0.515 83 V N 1.529 121.031 119.914 -0.686 0.000 2.901 83 V HA -0.073 4.045 4.120 -0.004 0.000 0.307 83 V C 0.612 176.446 176.094 -0.434 0.000 1.084 83 V CA 0.346 62.154 62.300 -0.820 0.000 1.184 83 V CB 0.623 32.241 31.823 -0.340 0.000 0.941 83 V HN 0.157 nan 8.190 nan 0.000 0.493 84 L N 6.336 127.340 121.223 -0.365 0.000 3.202 84 L HA 0.470 4.807 4.340 -0.004 0.000 0.278 84 L C 1.038 177.849 176.870 -0.098 0.000 1.268 84 L CA 0.247 54.973 54.840 -0.189 0.000 1.034 84 L CB -0.138 41.816 42.059 -0.175 0.000 1.407 84 L HN 0.864 nan 8.230 nan 0.000 0.581 85 K N -1.139 119.214 120.400 -0.078 0.000 3.595 85 K HA -0.270 4.047 4.320 -0.004 0.000 0.284 85 K C 0.209 176.798 176.600 -0.018 0.000 1.150 85 K CA 1.835 58.104 56.287 -0.030 0.000 1.056 85 K CB -1.446 31.042 32.500 -0.019 0.000 1.354 85 K HN 0.427 nan 8.250 nan 0.000 0.448 86 D N 0.172 120.558 120.400 -0.024 0.000 2.556 86 D HA 0.103 4.741 4.640 -0.004 0.000 0.237 86 D C -0.806 175.487 176.300 -0.012 0.000 1.296 86 D CA -0.349 53.645 54.000 -0.011 0.000 0.807 86 D CB 0.542 41.341 40.800 -0.002 0.000 1.084 86 D HN 0.040 nan 8.370 nan 0.000 0.510 87 D N 0.765 121.152 120.400 -0.022 0.000 2.280 87 D HA 0.136 4.774 4.640 -0.004 0.000 0.243 87 D C -0.117 176.210 176.300 0.046 0.000 1.129 87 D CA 0.209 54.212 54.000 0.005 0.000 0.848 87 D CB 1.358 42.144 40.800 -0.023 0.000 1.107 87 D HN -0.163 nan 8.370 nan 0.000 0.471 88 T N 2.578 117.157 114.554 0.041 0.000 2.817 88 T HA 0.361 4.709 4.350 -0.004 0.000 0.293 88 T C -0.347 174.389 174.700 0.061 0.000 0.964 88 T CA -0.582 61.536 62.100 0.030 0.000 1.085 88 T CB 0.252 69.119 68.868 -0.002 0.000 0.921 88 T HN 0.159 nan 8.240 nan 0.000 0.502 89 L N 6.552 127.802 121.223 0.046 0.000 2.325 89 L HA 0.736 5.074 4.340 -0.004 0.000 0.279 89 L C -1.023 175.799 176.870 -0.079 0.000 1.054 89 L CA -0.299 54.553 54.840 0.021 0.000 0.804 89 L CB 1.001 43.095 42.059 0.059 0.000 1.200 89 L HN 0.657 nan 8.230 nan 0.000 0.436 90 I N 5.080 125.578 120.570 -0.121 0.000 2.466 90 I HA 0.319 4.487 4.170 -0.004 0.000 0.289 90 I C -1.043 174.969 176.117 -0.176 0.000 1.026 90 I CA -0.587 60.634 61.300 -0.132 0.000 1.078 90 I CB 1.844 39.779 38.000 -0.108 0.000 1.249 90 I HN 0.427 nan 8.210 nan 0.000 0.429 91 L N 5.461 126.567 121.223 -0.195 0.000 2.312 91 L HA 0.610 4.947 4.340 -0.004 0.000 0.281 91 L C 0.135 176.872 176.870 -0.222 0.000 1.070 91 L CA 0.427 55.130 54.840 -0.230 0.000 0.805 91 L CB 1.546 43.419 42.059 -0.309 0.000 1.174 91 L HN 0.681 nan 8.230 nan 0.000 0.434 92 S N 2.075 117.661 115.700 -0.190 0.000 2.550 92 S HA 0.939 5.407 4.470 -0.004 0.000 0.270 92 S C -0.995 173.530 174.600 -0.125 0.000 1.145 92 S CA -0.015 58.089 58.200 -0.160 0.000 0.852 92 S CB 1.628 64.751 63.200 -0.129 0.000 1.119 92 S HN 0.791 nan 8.310 nan 0.000 0.465 93 S N 1.857 117.491 115.700 -0.110 0.000 2.625 93 S HA 0.748 5.216 4.470 -0.004 0.000 0.271 93 S C -0.807 173.759 174.600 -0.057 0.000 1.161 93 S CA -0.552 57.607 58.200 -0.070 0.000 0.820 93 S CB 1.087 64.248 63.200 -0.064 0.000 1.137 93 S HN 1.210 nan 8.310 nan 0.000 0.470 94 N N -0.424 118.257 118.700 -0.031 0.000 3.635 94 N HA 0.291 5.028 4.740 -0.004 0.000 0.347 94 N C -0.120 175.386 175.510 -0.007 0.000 1.596 94 N CA -0.657 52.378 53.050 -0.025 0.000 0.778 94 N CB 0.096 38.568 38.487 -0.025 0.000 2.436 94 N HN 0.501 nan 8.380 nan 0.000 0.569 95 E N 0.179 120.377 120.200 -0.004 0.000 2.204 95 E HA -0.102 4.245 4.350 -0.004 0.000 0.195 95 E C 1.374 177.982 176.600 0.014 0.000 0.990 95 E CA 2.016 58.419 56.400 0.005 0.000 0.821 95 E CB -0.193 29.508 29.700 0.002 0.000 0.750 95 E HN 0.562 nan 8.360 nan 0.000 0.477 96 S N -1.604 114.104 115.700 0.014 0.000 2.663 96 S HA 0.268 4.736 4.470 -0.004 0.000 0.247 96 S C 0.416 175.034 174.600 0.031 0.000 1.074 96 S CA -0.624 57.590 58.200 0.022 0.000 0.955 96 S CB 0.362 63.572 63.200 0.017 0.000 0.901 96 S HN 0.013 nan 8.310 nan 0.000 0.505 97 K N 0.875 121.290 120.400 0.025 0.000 2.375 97 K HA 0.636 4.953 4.320 -0.004 0.000 0.249 97 K C -1.842 174.775 176.600 0.030 0.000 0.942 97 K CA -0.792 55.513 56.287 0.031 0.000 0.806 97 K CB 2.410 34.921 32.500 0.018 0.000 1.227 97 K HN 0.179 nan 8.250 nan 0.000 0.430 98 L N 0.993 122.246 121.223 0.049 0.000 2.295 98 L HA 0.444 4.781 4.340 -0.004 0.000 0.285 98 L C -0.969 175.909 176.870 0.013 0.000 1.035 98 L CA 0.467 55.328 54.840 0.034 0.000 0.806 98 L CB 1.790 43.904 42.059 0.092 0.000 1.214 98 L HN 0.553 nan 8.230 nan 0.000 0.426 99 T N 6.175 120.710 114.554 -0.032 0.000 2.829 99 T HA 0.630 4.978 4.350 -0.004 0.000 0.280 99 T C -0.617 174.029 174.700 -0.091 0.000 0.999 99 T CA -0.256 61.817 62.100 -0.046 0.000 0.983 99 T CB 1.049 69.880 68.868 -0.061 0.000 0.968 99 T HN 0.460 nan 8.240 nan 0.000 0.446 100 L N 3.013 124.177 121.223 -0.097 0.000 2.325 100 L HA 0.514 4.851 4.340 -0.004 0.000 0.281 100 L C 0.118 176.791 176.870 -0.328 0.000 1.004 100 L CA -0.571 54.139 54.840 -0.216 0.000 0.823 100 L CB 1.723 43.651 42.059 -0.218 0.000 1.236 100 L HN 0.571 nan 8.230 nan 0.000 0.415 101 T N 3.246 117.587 114.554 -0.355 0.000 2.809 101 T HA 0.510 4.858 4.350 -0.004 0.000 0.296 101 T C -0.416 174.110 174.700 -0.289 0.000 1.015 101 T CA -0.283 61.641 62.100 -0.294 0.000 0.954 101 T CB 0.258 69.032 68.868 -0.156 0.000 0.950 101 T HN 0.099 nan 8.240 nan 0.000 0.450 102 F N 2.753 122.702 119.950 -0.001 0.000 2.424 102 F HA 0.484 5.009 4.527 -0.004 0.000 0.356 102 F C 0.738 176.466 175.800 -0.120 0.000 1.110 102 F CA -0.779 57.191 58.000 -0.050 0.000 1.161 102 F CB 0.880 39.859 39.000 -0.036 0.000 1.115 102 F HN 0.407 nan 8.300 nan 0.000 0.507 103 D N 1.879 122.325 120.400 0.077 0.000 2.879 103 D HA 0.661 5.299 4.640 -0.004 0.000 0.236 103 D C -0.001 176.295 176.300 -0.006 0.000 1.171 103 D CA -0.241 53.756 54.000 -0.005 0.000 0.868 103 D CB 1.848 42.645 40.800 -0.006 0.000 1.598 103 D HN 0.629 nan 8.370 nan 0.000 0.497 104 G N 3.031 111.817 108.800 -0.024 0.000 2.838 104 G HA2 -0.083 3.875 3.960 -0.004 0.000 0.118 104 G HA3 -0.083 3.875 3.960 -0.004 0.000 0.118 104 G C 0.282 175.204 174.900 0.035 0.000 1.028 104 G CA -0.134 44.966 45.100 -0.000 0.000 1.360 104 G HN 0.417 nan 8.290 nan 0.000 0.575 105 E N 0.282 120.515 120.200 0.055 0.000 2.208 105 E HA 0.317 4.665 4.350 -0.004 0.000 0.193 105 E C 0.436 177.243 176.600 0.345 0.000 0.988 105 E CA 1.284 57.785 56.400 0.168 0.000 0.828 105 E CB -0.045 29.776 29.700 0.201 0.000 0.763 105 E HN 0.520 nan 8.360 nan 0.000 0.478 106 F N -3.878 116.091 119.950 0.030 0.000 2.858 106 F HA 0.515 5.040 4.527 -0.004 0.000 0.319 106 F C -1.130 174.698 175.800 0.046 0.000 1.166 106 F CA -1.467 56.550 58.000 0.029 0.000 0.899 106 F CB 0.883 39.895 39.000 0.021 0.000 1.332 106 F HN -0.437 nan 8.300 nan 0.000 0.461 107 T N 2.198 116.783 114.554 0.051 0.000 2.795 107 T HA 0.738 5.085 4.350 -0.004 0.000 0.282 107 T C -0.670 173.998 174.700 -0.053 0.000 0.980 107 T CA -0.728 61.347 62.100 -0.041 0.000 1.012 107 T CB 0.900 69.778 68.868 0.016 0.000 0.936 107 T HN 0.660 nan 8.240 nan 0.000 0.457 108 R N 1.677 122.117 120.500 -0.100 0.000 2.651 108 R HA 0.715 5.052 4.340 -0.004 0.000 0.278 108 R C -1.206 175.016 176.300 -0.130 0.000 1.010 108 R CA -0.884 55.157 56.100 -0.097 0.000 0.896 108 R CB 2.057 32.315 30.300 -0.071 0.000 1.211 108 R HN 0.504 nan 8.270 nan 0.000 0.456 109 S N 1.547 117.095 115.700 -0.253 0.000 2.542 109 S HA 0.653 5.120 4.470 -0.004 0.000 0.293 109 S C -1.332 173.012 174.600 -0.426 0.000 1.089 109 S CA -0.629 57.423 58.200 -0.245 0.000 0.961 109 S CB 1.091 64.199 63.200 -0.154 0.000 1.062 109 S HN 0.361 nan 8.310 nan 0.000 0.483 110 F N 1.400 121.286 119.950 -0.107 0.000 2.518 110 F HA 0.406 4.931 4.527 -0.004 0.000 0.323 110 F C 0.438 176.210 175.800 -0.048 0.000 1.129 110 F CA -0.596 57.375 58.000 -0.049 0.000 0.920 110 F CB 1.602 40.583 39.000 -0.032 0.000 1.160 110 F HN 0.447 nan 8.300 nan 0.000 0.440 111 E N 4.412 124.695 120.200 0.138 0.000 2.166 111 E HA 0.575 4.922 4.350 -0.004 0.000 0.275 111 E C -1.153 175.509 176.600 0.102 0.000 0.941 111 E CA -0.702 55.747 56.400 0.082 0.000 0.784 111 E CB 2.281 32.005 29.700 0.039 0.000 1.115 111 E HN 0.487 nan 8.360 nan 0.000 0.399 112 L N 4.673 125.949 121.223 0.089 0.000 2.343 112 L HA 0.391 4.729 4.340 -0.004 0.000 0.278 112 L C -2.415 174.505 176.870 0.084 0.000 0.996 112 L CA -2.407 52.490 54.840 0.096 0.000 0.831 112 L CB 1.694 43.824 42.059 0.118 0.000 1.232 112 L HN 0.237 nan 8.230 nan 0.000 0.413 113 P HA 0.060 nan 4.420 nan 0.000 0.265 113 P C -0.376 176.972 177.300 0.078 0.000 1.193 113 P CA -0.054 63.083 63.100 0.063 0.000 0.765 113 P CB 0.457 32.188 31.700 0.052 0.000 0.823 114 L N 3.482 124.750 121.223 0.076 0.000 2.483 114 L HA 0.197 4.534 4.340 -0.004 0.000 0.276 114 L C 0.984 177.898 176.870 0.073 0.000 1.213 114 L CA 0.136 55.031 54.840 0.091 0.000 0.843 114 L CB -0.313 41.794 42.059 0.080 0.000 1.107 114 L HN 0.368 nan 8.230 nan 0.000 0.487 115 I N -0.549 120.067 120.570 0.076 0.000 2.957 115 I HA 0.449 4.617 4.170 -0.004 0.000 0.310 115 I C -0.600 175.536 176.117 0.031 0.000 1.063 115 I CA -1.109 60.218 61.300 0.045 0.000 1.033 115 I CB 1.816 39.836 38.000 0.034 0.000 1.230 115 I HN 0.363 nan 8.210 nan 0.000 0.447 116 Q N 2.762 122.571 119.800 0.015 0.000 2.490 116 Q HA 0.418 4.756 4.340 -0.004 0.000 0.226 116 Q C -1.290 174.704 176.000 -0.010 0.000 1.132 116 Q CA -0.200 55.608 55.803 0.008 0.000 0.928 116 Q CB 0.675 29.418 28.738 0.009 0.000 1.299 116 Q HN 0.588 nan 8.270 nan 0.000 0.528 117 V N 3.834 123.735 119.914 -0.021 0.000 2.406 117 V HA 0.158 4.276 4.120 -0.004 0.000 0.272 117 V C 0.412 176.487 176.094 -0.031 0.000 1.043 117 V CA -0.667 61.603 62.300 -0.050 0.000 0.915 117 V CB 1.334 33.090 31.823 -0.110 0.000 0.988 117 V HN 0.658 nan 8.190 nan 0.000 0.466 118 E N 2.869 123.052 120.200 -0.028 0.000 2.465 118 E HA 0.062 4.410 4.350 -0.004 0.000 0.260 118 E C 0.285 176.878 176.600 -0.013 0.000 0.980 118 E CA -0.042 56.348 56.400 -0.016 0.000 0.927 118 E CB 0.619 30.311 29.700 -0.014 0.000 0.934 118 E HN 0.736 nan 8.360 nan 0.000 0.459 119 S N 1.986 117.685 115.700 -0.002 0.000 2.569 119 S HA 0.064 4.532 4.470 -0.004 0.000 0.274 119 S C 0.193 174.798 174.600 0.008 0.000 1.353 119 S CA -0.106 58.098 58.200 0.007 0.000 1.023 119 S CB 0.744 63.950 63.200 0.011 0.000 0.876 119 S HN 0.404 nan 8.310 nan 0.000 0.540 120 T N 2.635 117.203 114.554 0.023 0.000 2.824 120 T HA 0.494 4.842 4.350 -0.004 0.000 0.282 120 T C -1.004 173.707 174.700 0.019 0.000 0.993 120 T CA -0.873 61.248 62.100 0.035 0.000 0.967 120 T CB 1.466 70.388 68.868 0.090 0.000 0.960 120 T HN 0.547 nan 8.240 nan 0.000 0.441 121 Q N 2.718 122.497 119.800 -0.035 0.000 2.333 121 Q HA 0.465 4.803 4.340 -0.004 0.000 0.267 121 Q C -2.201 173.655 176.000 -0.240 0.000 1.012 121 Q CA -2.101 53.646 55.803 -0.094 0.000 0.824 121 Q CB 0.906 29.593 28.738 -0.086 0.000 1.290 121 Q HN 0.169 nan 8.270 nan 0.000 0.449 122 P HA -0.087 nan 4.420 nan 0.000 0.213 122 P C -1.834 175.117 177.300 -0.581 0.000 1.170 122 P CA 1.323 63.962 63.100 -0.769 0.000 0.902 122 P CB -0.861 30.514 31.700 -0.541 0.000 0.789 123 P HA 0.351 nan 4.420 nan 0.000 0.301 123 P C -1.375 175.800 177.300 -0.208 0.000 1.385 123 P CA -0.422 62.531 63.100 -0.245 0.000 0.902 123 P CB 1.470 33.073 31.700 -0.161 0.000 0.965 124 S N 0.976 116.553 115.700 -0.205 0.000 2.586 124 S HA 0.251 4.719 4.470 -0.004 0.000 0.296 124 S C 0.586 175.097 174.600 -0.149 0.000 1.120 124 S CA -0.674 57.421 58.200 -0.176 0.000 0.927 124 S CB 0.414 63.544 63.200 -0.116 0.000 1.114 124 S HN 0.021 nan 8.310 nan 0.000 0.453 125 V N 2.517 122.348 119.914 -0.138 0.000 2.366 125 V HA -0.376 3.741 4.120 -0.004 0.000 0.234 125 V C 1.242 177.303 176.094 -0.055 0.000 0.984 125 V CA 2.489 64.743 62.300 -0.076 0.000 1.103 125 V CB -1.235 30.589 31.823 0.001 0.000 0.816 125 V HN 1.002 nan 8.190 nan 0.000 0.512 126 N N 1.658 120.331 118.700 -0.044 0.000 2.555 126 N HA 0.475 5.213 4.740 -0.004 0.000 0.244 126 N C -0.384 175.073 175.510 -0.088 0.000 1.114 126 N CA -0.317 52.709 53.050 -0.041 0.000 0.963 126 N CB 0.237 38.707 38.487 -0.027 0.000 1.276 126 N HN 0.524 nan 8.380 nan 0.000 0.510 127 L N -0.464 120.670 121.223 -0.148 0.000 2.399 127 L HA 0.581 4.919 4.340 -0.004 0.000 0.266 127 L C 0.246 176.923 176.870 -0.321 0.000 1.114 127 L CA -0.765 53.938 54.840 -0.228 0.000 0.804 127 L CB 1.040 42.925 42.059 -0.289 0.000 1.146 127 L HN 0.272 nan 8.230 nan 0.000 0.451 128 E N 0.754 120.798 120.200 -0.260 0.000 2.250 128 E HA 0.503 4.851 4.350 -0.004 0.000 0.265 128 E C -1.515 174.882 176.600 -0.339 0.000 1.033 128 E CA -0.720 55.536 56.400 -0.241 0.000 0.888 128 E CB 1.101 30.814 29.700 0.022 0.000 1.151 128 E HN 0.520 nan 8.360 nan 0.000 0.412 129 F N 2.300 122.278 119.950 0.045 0.000 2.443 129 F HA 0.306 4.831 4.527 -0.003 0.000 0.335 129 F C -1.253 174.582 175.800 0.058 0.000 1.104 129 F CA -1.955 56.092 58.000 0.079 0.000 1.013 129 F CB 1.383 40.490 39.000 0.178 0.000 1.136 129 F HN 0.450 nan 8.300 nan 0.000 0.470 130 P HA -0.112 nan 4.420 nan 0.000 0.230 130 P C -0.261 177.134 177.300 0.159 0.000 1.158 130 P CA 1.210 64.374 63.100 0.107 0.000 0.769 130 P CB 0.278 32.002 31.700 0.041 0.000 0.807 131 F N 0.221 120.166 119.950 -0.008 0.000 2.556 131 F HA 0.578 5.103 4.527 -0.004 0.000 0.314 131 F C -0.452 175.373 175.800 0.043 0.000 1.106 131 F CA -1.102 56.879 58.000 -0.031 0.000 0.911 131 F CB 2.230 41.119 39.000 -0.186 0.000 1.190 131 F HN -0.432 nan 8.300 nan 0.000 0.448 132 K N 4.468 124.460 120.400 -0.679 0.000 2.468 132 K HA 0.882 5.199 4.320 -0.004 0.000 0.252 132 K C -2.028 174.126 176.600 -0.743 0.000 0.932 132 K CA -0.695 55.245 56.287 -0.578 0.000 0.794 132 K CB 1.901 34.174 32.500 -0.379 0.000 1.241 132 K HN 0.769 nan 8.250 nan 0.000 0.428 133 A N 3.117 125.641 122.820 -0.493 0.000 2.498 133 A HA 0.460 4.778 4.320 -0.004 0.000 0.298 133 A C -1.686 175.718 177.584 -0.301 0.000 1.075 133 A CA -0.688 51.164 52.037 -0.309 0.000 0.714 133 A CB 2.034 21.014 19.000 -0.035 0.000 1.299 133 A HN 0.694 nan 8.150 nan 0.000 0.407 134 Q N 0.545 120.218 119.800 -0.213 0.000 2.342 134 Q HA 0.801 5.139 4.340 -0.004 0.000 0.267 134 Q C -1.437 174.496 176.000 -0.112 0.000 1.038 134 Q CA -0.708 54.987 55.803 -0.180 0.000 0.832 134 Q CB 1.735 30.383 28.738 -0.152 0.000 1.323 134 Q HN 0.944 nan 8.270 nan 0.000 0.448 135 L N 0.006 121.171 121.223 -0.096 0.000 2.775 135 L HA 0.552 4.890 4.340 -0.004 0.000 0.263 135 L C -1.545 175.317 176.870 -0.013 0.000 1.017 135 L CA -1.264 53.553 54.840 -0.038 0.000 0.891 135 L CB 1.165 43.224 42.059 -0.000 0.000 1.482 135 L HN 0.500 nan 8.230 nan 0.000 0.410 136 L N 1.282 122.521 121.223 0.027 0.000 2.455 136 L HA 0.175 4.513 4.340 -0.004 0.000 0.272 136 L C 1.348 178.284 176.870 0.110 0.000 1.174 136 L CA 0.014 54.887 54.840 0.055 0.000 0.869 136 L CB 1.147 43.237 42.059 0.052 0.000 1.130 136 L HN 0.854 nan 8.230 nan 0.000 0.474 137 T N 2.626 117.259 114.554 0.132 0.000 2.720 137 T HA -0.228 4.120 4.350 -0.004 0.000 0.268 137 T C 1.758 176.609 174.700 0.251 0.000 1.037 137 T CA 1.429 63.673 62.100 0.241 0.000 1.144 137 T CB -0.116 68.914 68.868 0.269 0.000 0.864 137 T HN 0.597 nan 8.240 nan 0.000 0.444 138 I N 0.809 121.466 120.570 0.145 0.000 2.226 138 I HA -0.232 3.936 4.170 -0.004 0.000 0.245 138 I C 2.358 178.538 176.117 0.105 0.000 1.100 138 I CA 1.262 62.622 61.300 0.099 0.000 1.374 138 I CB -0.281 37.749 38.000 0.051 0.000 1.057 138 I HN 0.232 nan 8.210 nan 0.000 0.413 139 T N 1.008 115.634 114.554 0.120 0.000 2.622 139 T HA -0.276 4.072 4.350 -0.004 0.000 0.266 139 T C 1.599 176.395 174.700 0.161 0.000 1.047 139 T CA 2.055 64.224 62.100 0.115 0.000 1.159 139 T CB -0.649 68.283 68.868 0.106 0.000 0.863 139 T HN 0.452 nan 8.240 nan 0.000 0.422 140 F N 2.182 122.179 119.950 0.078 0.000 2.120 140 F HA -0.154 4.370 4.527 -0.004 0.000 0.300 140 F C 2.393 178.216 175.800 0.038 0.000 1.095 140 F CA 1.268 59.322 58.000 0.091 0.000 1.249 140 F CB -0.598 38.462 39.000 0.099 0.000 0.995 140 F HN 0.150 nan 8.300 nan 0.000 0.480 141 A N -0.377 122.489 122.820 0.078 0.000 1.897 141 A HA -0.185 4.133 4.320 -0.004 0.000 0.215 141 A C 1.895 179.409 177.584 -0.116 0.000 1.181 141 A CA 1.740 53.740 52.037 -0.060 0.000 0.620 141 A CB -1.236 17.793 19.000 0.049 0.000 0.821 141 A HN 0.511 nan 8.150 nan 0.000 0.443 142 D N -0.167 120.204 120.400 -0.048 0.000 2.149 142 D HA -0.147 4.491 4.640 -0.004 0.000 0.198 142 D C 1.653 177.905 176.300 -0.080 0.000 0.990 142 D CA 1.581 55.552 54.000 -0.048 0.000 0.839 142 D CB -0.181 40.612 40.800 -0.012 0.000 0.948 142 D HN 0.492 nan 8.370 nan 0.000 0.460 143 I N -0.009 120.501 120.570 -0.100 0.000 2.333 143 I HA -0.148 4.020 4.170 -0.004 0.000 0.246 143 I C 1.956 177.938 176.117 -0.226 0.000 1.106 143 I CA 0.276 61.514 61.300 -0.102 0.000 1.411 143 I CB -0.013 37.995 38.000 0.013 0.000 1.082 143 I HN 0.116 nan 8.210 nan 0.000 0.420 144 I N 0.614 120.931 120.570 -0.421 0.000 2.353 144 I HA -0.230 3.937 4.170 -0.004 0.000 0.248 144 I C 2.012 177.962 176.117 -0.278 0.000 1.119 144 I CA 1.465 62.474 61.300 -0.484 0.000 1.417 144 I CB -1.245 36.279 38.000 -0.795 0.000 1.078 144 I HN 0.235 nan 8.210 nan 0.000 0.421 145 D N 0.860 121.130 120.400 -0.217 0.000 2.149 145 D HA -0.175 4.462 4.640 -0.004 0.000 0.198 145 D C 2.146 178.383 176.300 -0.104 0.000 0.990 145 D CA 1.021 54.938 54.000 -0.137 0.000 0.839 145 D CB -0.035 40.702 40.800 -0.105 0.000 0.948 145 D HN 0.351 nan 8.370 nan 0.000 0.460 146 E N 0.233 120.375 120.200 -0.096 0.000 2.028 146 E HA -0.059 4.289 4.350 -0.004 0.000 0.191 146 E C 2.471 179.031 176.600 -0.067 0.000 0.988 146 E CA 0.359 56.719 56.400 -0.066 0.000 0.799 146 E CB -0.141 29.530 29.700 -0.048 0.000 0.755 146 E HN 0.311 nan 8.360 nan 0.000 0.447 147 L N 1.328 122.500 121.223 -0.086 0.000 2.131 147 L HA -0.160 4.177 4.340 -0.004 0.000 0.210 147 L C 2.687 179.509 176.870 -0.080 0.000 1.092 147 L CA 1.262 56.057 54.840 -0.075 0.000 0.759 147 L CB -0.662 41.341 42.059 -0.094 0.000 0.903 147 L HN 0.129 nan 8.230 nan 0.000 0.435 148 S N -0.878 114.758 115.700 -0.106 0.000 2.419 148 S HA -0.192 4.275 4.470 -0.004 0.000 0.235 148 S C 1.261 175.818 174.600 -0.071 0.000 1.019 148 S CA 1.394 59.536 58.200 -0.097 0.000 0.982 148 S CB -0.382 62.751 63.200 -0.113 0.000 0.789 148 S HN 0.457 nan 8.310 nan 0.000 0.490 149 D N 0.892 121.255 120.400 -0.061 0.000 2.328 149 D HA 0.259 4.897 4.640 -0.004 0.000 0.221 149 D C 1.421 177.699 176.300 -0.036 0.000 1.072 149 D CA 0.180 54.152 54.000 -0.048 0.000 0.850 149 D CB 0.194 40.968 40.800 -0.044 0.000 0.922 149 D HN 0.448 nan 8.370 nan 0.000 0.516 150 L N -0.464 120.739 121.223 -0.034 0.000 2.357 150 L HA 0.309 4.647 4.340 -0.004 0.000 0.211 150 L C 1.337 178.197 176.870 -0.018 0.000 1.075 150 L CA 0.219 55.046 54.840 -0.022 0.000 0.830 150 L CB 0.301 42.350 42.059 -0.016 0.000 0.996 150 L HN -0.037 nan 8.230 nan 0.000 0.467 151 G N -1.338 107.450 108.800 -0.021 0.000 2.606 151 G HA2 0.254 4.211 3.960 -0.004 0.000 0.300 151 G HA3 0.254 4.211 3.960 -0.004 0.000 0.300 151 G C -0.394 174.495 174.900 -0.017 0.000 1.360 151 G CA -0.321 44.771 45.100 -0.014 0.000 0.783 151 G HN -0.245 nan 8.290 nan 0.000 0.484 152 E N -1.247 118.947 120.200 -0.008 0.000 2.276 152 E HA 0.142 4.490 4.350 -0.004 0.000 0.193 152 E C 0.539 177.149 176.600 0.016 0.000 0.983 152 E CA 0.601 56.996 56.400 -0.007 0.000 0.861 152 E CB 0.916 30.614 29.700 -0.003 0.000 0.817 152 E HN 0.150 nan 8.360 nan 0.000 0.485 153 V N 2.296 122.226 119.914 0.026 0.000 2.487 153 V HA 0.230 4.348 4.120 -0.004 0.000 0.298 153 V C -0.482 175.644 176.094 0.053 0.000 1.028 153 V CA -0.908 61.421 62.300 0.048 0.000 0.860 153 V CB 1.923 33.769 31.823 0.039 0.000 0.991 153 V HN 0.026 nan 8.190 nan 0.000 0.427 154 L N 5.693 126.965 121.223 0.082 0.000 2.265 154 L HA 0.561 4.898 4.340 -0.004 0.000 0.288 154 L C -0.090 176.857 176.870 0.129 0.000 1.058 154 L CA 0.253 55.149 54.840 0.093 0.000 0.809 154 L CB 0.813 42.922 42.059 0.082 0.000 1.179 154 L HN 0.580 nan 8.230 nan 0.000 0.429 155 N N 6.894 125.673 118.700 0.132 0.000 2.426 155 N HA 0.464 5.202 4.740 -0.004 0.000 0.275 155 N C -0.891 174.759 175.510 0.234 0.000 1.019 155 N CA -0.080 53.060 53.050 0.150 0.000 0.941 155 N CB 1.596 40.163 38.487 0.134 0.000 1.123 155 N HN 0.536 nan 8.380 nan 0.000 0.486 156 I N 2.138 122.835 120.570 0.211 0.000 2.465 156 I HA 0.341 4.509 4.170 -0.004 0.000 0.291 156 I C -0.352 175.870 176.117 0.175 0.000 1.014 156 I CA -0.870 60.503 61.300 0.123 0.000 1.093 156 I CB 1.389 39.318 38.000 -0.120 0.000 1.267 156 I HN 0.619 nan 8.210 nan 0.000 0.431 157 H N 2.563 121.685 119.070 0.086 0.000 2.961 157 H HA 0.740 5.293 4.556 -0.004 0.000 0.371 157 H C -1.202 174.218 175.328 0.154 0.000 1.190 157 H CA -0.924 55.238 56.048 0.190 0.000 1.138 157 H CB 1.631 31.442 29.762 0.080 0.000 1.816 157 H HN 0.473 nan 8.280 nan 0.000 0.551 158 S N 2.164 117.932 115.700 0.114 0.000 2.503 158 S HA 0.566 5.034 4.470 -0.004 0.000 0.301 158 S C -0.696 173.946 174.600 0.069 0.000 1.087 158 S CA -1.076 57.039 58.200 -0.140 0.000 1.042 158 S CB 1.772 64.448 63.200 -0.873 0.000 1.043 158 S HN 0.773 nan 8.310 nan 0.000 0.489 159 K N 1.111 121.607 120.400 0.160 0.000 2.535 159 K HA 0.226 4.544 4.320 -0.004 0.000 0.250 159 K C -0.827 175.877 176.600 0.174 0.000 0.948 159 K CA -0.259 56.125 56.287 0.162 0.000 0.796 159 K CB 1.041 33.628 32.500 0.145 0.000 1.216 159 K HN 0.938 nan 8.250 nan 0.000 0.432 160 E N 2.554 122.834 120.200 0.134 0.000 2.403 160 E HA -0.325 4.022 4.350 -0.004 0.000 0.241 160 E C -0.629 176.056 176.600 0.142 0.000 1.201 160 E CA 1.006 57.479 56.400 0.122 0.000 0.721 160 E CB -1.492 28.267 29.700 0.099 0.000 1.245 160 E HN 0.992 nan 8.360 nan 0.000 0.392 161 N N -1.574 117.253 118.700 0.212 0.000 2.878 161 N HA -0.196 4.542 4.740 -0.004 0.000 0.247 161 N C -0.501 175.141 175.510 0.219 0.000 1.021 161 N CA 1.467 54.687 53.050 0.282 0.000 0.873 161 N CB -0.405 38.178 38.487 0.160 0.000 1.128 161 N HN 0.266 nan 8.380 nan 0.000 0.571 162 K N 0.393 120.870 120.400 0.129 0.000 2.123 162 K HA 0.603 4.921 4.320 -0.004 0.000 0.259 162 K C -0.802 175.695 176.600 -0.173 0.000 0.960 162 K CA -0.714 55.544 56.287 -0.048 0.000 0.872 162 K CB 1.568 34.003 32.500 -0.109 0.000 1.079 162 K HN -0.021 nan 8.250 nan 0.000 0.440 163 L N 2.885 123.869 121.223 -0.398 0.000 2.329 163 L HA 0.451 4.789 4.340 -0.004 0.000 0.279 163 L C -1.717 174.659 176.870 -0.823 0.000 1.014 163 L CA -0.374 54.177 54.840 -0.482 0.000 0.814 163 L CB 0.770 42.617 42.059 -0.353 0.000 1.257 163 L HN 0.509 nan 8.230 nan 0.000 0.424 164 Y N 4.535 124.439 120.300 -0.660 0.000 2.361 164 Y HA 0.522 5.070 4.550 -0.004 0.000 0.337 164 Y C -0.803 174.816 175.900 -0.469 0.000 0.965 164 Y CA -0.364 57.370 58.100 -0.609 0.000 1.091 164 Y CB 1.706 39.602 38.460 -0.939 0.000 1.182 164 Y HN 0.399 nan 8.280 nan 0.000 0.450 165 F N 2.257 122.202 119.950 -0.007 0.000 2.458 165 F HA 0.483 5.008 4.527 -0.004 0.000 0.336 165 F C -0.007 175.825 175.800 0.053 0.000 1.114 165 F CA -0.738 57.266 58.000 0.006 0.000 0.987 165 F CB 1.690 40.672 39.000 -0.029 0.000 1.130 165 F HN 0.408 nan 8.300 nan 0.000 0.458 166 E N 2.755 123.123 120.200 0.279 0.000 2.292 166 E HA 0.618 4.966 4.350 -0.004 0.000 0.272 166 E C -1.942 174.727 176.600 0.116 0.000 0.881 166 E CA -0.697 55.812 56.400 0.181 0.000 0.754 166 E CB 2.721 32.535 29.700 0.189 0.000 1.201 166 E HN 0.398 nan 8.360 nan 0.000 0.425 167 V N 5.147 125.106 119.914 0.075 0.000 2.588 167 V HA 0.430 4.548 4.120 -0.004 0.000 0.304 167 V C -0.247 175.869 176.094 0.036 0.000 1.042 167 V CA -0.702 61.624 62.300 0.044 0.000 0.877 167 V CB 1.663 33.496 31.823 0.017 0.000 0.996 167 V HN 0.619 nan 8.190 nan 0.000 0.425 168 I N 4.253 124.840 120.570 0.029 0.000 2.330 168 I HA 0.572 4.740 4.170 -0.004 0.000 0.286 168 I C 0.920 177.044 176.117 0.012 0.000 1.025 168 I CA -0.021 61.292 61.300 0.020 0.000 1.197 168 I CB 1.187 39.198 38.000 0.018 0.000 1.358 168 I HN 0.735 nan 8.210 nan 0.000 0.467 169 G N 3.694 112.499 108.800 0.008 0.000 2.557 169 G HA2 0.185 4.143 3.960 -0.004 0.000 0.302 169 G HA3 0.185 4.143 3.960 -0.004 0.000 0.302 169 G C 0.637 175.538 174.900 0.001 0.000 1.311 169 G CA -0.323 44.778 45.100 0.002 0.000 1.030 169 G HN 0.670 nan 8.290 nan 0.000 0.509 170 D N -1.223 119.176 120.400 -0.002 0.000 2.234 170 D HA -0.090 4.548 4.640 -0.004 0.000 0.205 170 D C 1.886 178.185 176.300 -0.002 0.000 0.962 170 D CA 0.877 54.876 54.000 -0.002 0.000 0.855 170 D CB 0.001 40.798 40.800 -0.004 0.000 0.951 170 D HN 0.340 nan 8.370 nan 0.000 0.500 171 L N -0.510 120.711 121.223 -0.003 0.000 2.749 171 L HA 0.276 4.614 4.340 -0.004 0.000 0.242 171 L C 0.365 177.234 176.870 -0.001 0.000 1.103 171 L CA -0.144 54.694 54.840 -0.002 0.000 0.906 171 L CB 0.253 42.310 42.059 -0.004 0.000 1.228 171 L HN -0.043 nan 8.230 nan 0.000 0.517 172 S N -0.631 115.070 115.700 0.000 0.000 2.547 172 S HA 0.587 5.055 4.470 -0.004 0.000 0.270 172 S C -0.505 174.099 174.600 0.008 0.000 1.150 172 S CA -0.541 57.661 58.200 0.003 0.000 0.850 172 S CB 2.144 65.345 63.200 0.002 0.000 1.118 172 S HN 0.095 nan 8.310 nan 0.000 0.461 173 T N -1.292 113.269 114.554 0.013 0.000 2.863 173 T HA 0.852 5.199 4.350 -0.004 0.000 0.285 173 T C -0.578 174.138 174.700 0.027 0.000 1.009 173 T CA -0.559 61.553 62.100 0.021 0.000 0.989 173 T CB 1.423 70.305 68.868 0.024 0.000 1.004 173 T HN 1.724 nan 8.240 nan 0.000 0.455 174 A N 2.826 125.668 122.820 0.037 0.000 2.398 174 A HA 0.772 5.089 4.320 -0.004 0.000 0.301 174 A C -0.655 176.973 177.584 0.075 0.000 1.041 174 A CA -0.958 51.106 52.037 0.046 0.000 0.711 174 A CB 1.527 20.546 19.000 0.032 0.000 1.240 174 A HN 0.994 nan 8.150 nan 0.000 0.420 175 K N 2.121 122.575 120.400 0.089 0.000 2.426 175 K HA 0.683 5.000 4.320 -0.004 0.000 0.254 175 K C -1.680 174.994 176.600 0.124 0.000 0.936 175 K CA -0.371 55.995 56.287 0.133 0.000 0.801 175 K CB 1.833 34.422 32.500 0.149 0.000 1.139 175 K HN 0.468 nan 8.250 nan 0.000 0.424 176 V N 3.195 123.183 119.914 0.124 0.000 2.604 176 V HA 0.357 4.475 4.120 -0.004 0.000 0.305 176 V C -0.667 175.380 176.094 -0.078 0.000 1.043 176 V CA -0.868 61.462 62.300 0.050 0.000 0.888 176 V CB 1.643 33.503 31.823 0.062 0.000 0.995 176 V HN 0.841 nan 8.190 nan 0.000 0.429 177 E N 3.602 123.696 120.200 -0.176 0.000 2.156 177 E HA 0.639 4.986 4.350 -0.004 0.000 0.279 177 E C -1.797 174.574 176.600 -0.383 0.000 0.965 177 E CA -0.634 55.460 56.400 -0.511 0.000 0.789 177 E CB 1.431 30.849 29.700 -0.470 0.000 1.098 177 E HN 0.529 nan 8.360 nan 0.000 0.397 178 L N 3.092 124.032 121.223 -0.471 0.000 2.346 178 L HA 0.550 4.887 4.340 -0.004 0.000 0.274 178 L C -0.253 176.464 176.870 -0.256 0.000 1.007 178 L CA -0.429 54.240 54.840 -0.285 0.000 0.818 178 L CB 1.899 43.817 42.059 -0.236 0.000 1.284 178 L HN 0.618 nan 8.230 nan 0.000 0.424 179 S N -1.894 113.717 115.700 -0.148 0.000 2.625 179 S HA 0.464 4.932 4.470 -0.004 0.000 0.271 179 S C 0.448 175.013 174.600 -0.058 0.000 1.161 179 S CA 0.006 58.148 58.200 -0.097 0.000 0.820 179 S CB 1.340 64.487 63.200 -0.090 0.000 1.137 179 S HN 0.691 nan 8.310 nan 0.000 0.470 180 T N -1.991 112.540 114.554 -0.038 0.000 3.014 180 T HA 0.018 4.366 4.350 -0.004 0.000 0.263 180 T C 0.982 175.667 174.700 -0.025 0.000 1.078 180 T CA 1.178 63.260 62.100 -0.031 0.000 1.135 180 T CB -0.771 68.081 68.868 -0.027 0.000 0.895 180 T HN 0.565 nan 8.240 nan 0.000 0.480 181 D N 3.110 123.496 120.400 -0.023 0.000 2.157 181 D HA -0.169 4.469 4.640 -0.004 0.000 0.191 181 D C 1.546 177.835 176.300 -0.018 0.000 1.004 181 D CA 1.737 55.726 54.000 -0.017 0.000 0.854 181 D CB -0.385 40.406 40.800 -0.015 0.000 0.936 181 D HN 0.851 nan 8.370 nan 0.000 0.446 182 N N -1.381 117.305 118.700 -0.024 0.000 2.328 182 N HA 0.261 4.998 4.740 -0.004 0.000 0.247 182 N C 0.955 176.453 175.510 -0.020 0.000 1.165 182 N CA 0.298 53.336 53.050 -0.020 0.000 0.873 182 N CB 1.176 39.651 38.487 -0.020 0.000 1.125 182 N HN 0.073 nan 8.380 nan 0.000 0.513 183 G N 1.104 109.891 108.800 -0.022 0.000 2.168 183 G HA2 -0.385 3.573 3.960 -0.004 0.000 0.257 183 G HA3 -0.385 3.573 3.960 -0.004 0.000 0.257 183 G C 0.895 175.783 174.900 -0.020 0.000 0.997 183 G CA 1.096 46.184 45.100 -0.020 0.000 0.708 183 G HN 0.518 nan 8.290 nan 0.000 0.520 184 T N -1.303 113.235 114.554 -0.028 0.000 2.951 184 T HA 0.347 4.695 4.350 -0.004 0.000 0.268 184 T C 1.145 175.830 174.700 -0.025 0.000 1.073 184 T CA 0.935 63.020 62.100 -0.025 0.000 1.134 184 T CB 0.347 69.191 68.868 -0.041 0.000 0.884 184 T HN 0.427 nan 8.240 nan 0.000 0.479 185 L N 1.107 122.306 121.223 -0.039 0.000 2.329 185 L HA 0.466 4.803 4.340 -0.004 0.000 0.279 185 L C 1.041 177.887 176.870 -0.040 0.000 1.014 185 L CA -0.751 54.065 54.840 -0.040 0.000 0.814 185 L CB 2.027 44.057 42.059 -0.048 0.000 1.257 185 L HN 0.005 nan 8.230 nan 0.000 0.424 186 L N 1.144 122.340 121.223 -0.044 0.000 2.072 186 L HA 0.053 4.390 4.340 -0.004 0.000 0.205 186 L C 0.362 177.199 176.870 -0.055 0.000 1.079 186 L CA 1.156 55.969 54.840 -0.044 0.000 0.752 186 L CB -0.095 41.938 42.059 -0.044 0.000 0.906 186 L HN 0.665 nan 8.230 nan 0.000 0.436 187 E N -0.915 119.238 120.200 -0.077 0.000 2.372 187 E HA 0.646 4.993 4.350 -0.004 0.000 0.279 187 E C -1.359 175.162 176.600 -0.131 0.000 0.946 187 E CA -0.554 55.790 56.400 -0.094 0.000 0.769 187 E CB 2.524 32.165 29.700 -0.099 0.000 1.230 187 E HN -0.041 nan 8.360 nan 0.000 0.442 188 A N 1.194 123.930 122.820 -0.141 0.000 2.550 188 A HA 0.539 4.857 4.320 -0.004 0.000 0.282 188 A C -1.154 176.278 177.584 -0.253 0.000 1.071 188 A CA -0.484 51.431 52.037 -0.203 0.000 0.838 188 A CB 1.585 20.563 19.000 -0.036 0.000 1.361 188 A HN 0.333 nan 8.150 nan 0.000 0.408 189 S N 1.299 116.709 115.700 -0.483 0.000 2.549 189 S HA 0.961 5.429 4.470 -0.004 0.000 0.280 189 S C -0.038 174.240 174.600 -0.536 0.000 1.109 189 S CA 0.583 58.571 58.200 -0.353 0.000 0.905 189 S CB 1.709 64.790 63.200 -0.199 0.000 1.081 189 S HN 2.627 nan 8.310 nan 0.000 0.477 190 G N 1.423 110.135 108.800 -0.147 0.000 2.362 190 G HA2 0.515 4.473 3.960 -0.004 0.000 0.288 190 G HA3 0.515 4.473 3.960 -0.004 0.000 0.288 190 G C -0.728 174.328 174.900 0.261 0.000 1.305 190 G CA -0.130 45.006 45.100 0.060 0.000 0.910 190 G HN 1.253 nan 8.290 nan 0.000 0.518 191 A N -0.817 122.148 122.820 0.241 0.000 2.252 191 A HA 0.686 5.004 4.320 -0.004 0.000 0.305 191 A C -0.408 177.255 177.584 0.131 0.000 1.097 191 A CA -0.235 51.892 52.037 0.150 0.000 0.849 191 A CB 0.516 19.562 19.000 0.078 0.000 1.142 191 A HN 0.540 nan 8.150 nan 0.000 0.499 192 D N 0.967 121.411 120.400 0.072 0.000 2.383 192 D HA 0.384 5.022 4.640 -0.004 0.000 0.245 192 D C 0.275 176.580 176.300 0.009 0.000 1.263 192 D CA 0.461 54.484 54.000 0.038 0.000 0.936 192 D CB 0.244 41.072 40.800 0.047 0.000 1.053 192 D HN 0.447 nan 8.370 nan 0.000 0.507 193 V N -0.552 119.339 119.914 -0.038 0.000 3.181 193 V HA 0.882 4.999 4.120 -0.004 0.000 0.314 193 V C 0.034 176.208 176.094 0.133 0.000 1.173 193 V CA -0.867 61.412 62.300 -0.036 0.000 1.052 193 V CB 2.295 33.984 31.823 -0.224 0.000 1.123 193 V HN 0.252 nan 8.190 nan 0.000 0.454 194 S N -0.231 115.594 115.700 0.209 0.000 2.563 194 S HA 0.757 5.225 4.470 -0.004 0.000 0.279 194 S C -0.917 173.857 174.600 0.291 0.000 1.155 194 S CA -0.114 58.270 58.200 0.308 0.000 0.928 194 S CB 1.558 64.836 63.200 0.130 0.000 1.107 194 S HN 1.307 nan 8.310 nan 0.000 0.462 195 S N 1.363 117.258 115.700 0.325 0.000 2.615 195 S HA 0.864 5.332 4.470 -0.004 0.000 0.269 195 S C -1.660 172.865 174.600 -0.126 0.000 1.161 195 S CA -0.265 57.996 58.200 0.101 0.000 0.817 195 S CB 1.685 65.046 63.200 0.269 0.000 1.131 195 S HN 1.169 nan 8.310 nan 0.000 0.467 196 S N 1.123 116.537 115.700 -0.477 0.000 2.540 196 S HA 0.846 5.314 4.470 -0.004 0.000 0.275 196 S C -1.932 172.260 174.600 -0.680 0.000 1.123 196 S CA -0.521 57.447 58.200 -0.388 0.000 0.907 196 S CB 1.055 64.183 63.200 -0.120 0.000 1.081 196 S HN 0.615 nan 8.310 nan 0.000 0.476 197 Y N 0.191 120.562 120.300 0.119 0.000 2.545 197 Y HA 0.671 5.219 4.550 -0.004 0.000 0.348 197 Y C 0.894 176.884 175.900 0.149 0.000 1.002 197 Y CA -0.814 57.373 58.100 0.145 0.000 1.039 197 Y CB 1.661 40.209 38.460 0.148 0.000 1.271 197 Y HN 1.020 nan 8.280 nan 0.000 0.467 198 G N 1.440 110.468 108.800 0.380 0.000 2.298 198 G HA2 0.151 4.109 3.960 -0.004 0.000 0.263 198 G HA3 0.151 4.109 3.960 -0.004 0.000 0.263 198 G C 0.731 175.768 174.900 0.227 0.000 1.229 198 G CA -0.269 45.014 45.100 0.305 0.000 0.976 198 G HN 0.829 nan 8.290 nan 0.000 0.459 199 M N 1.965 121.622 119.600 0.095 0.000 2.149 199 M HA -0.119 4.359 4.480 -0.004 0.000 0.261 199 M C 2.205 178.499 176.300 -0.009 0.000 1.064 199 M CA 1.757 57.075 55.300 0.031 0.000 1.102 199 M CB -0.164 32.428 32.600 -0.014 0.000 1.369 199 M HN 0.730 nan 8.290 nan 0.000 0.408 200 E N -0.979 119.165 120.200 -0.092 0.000 2.058 200 E HA -0.233 4.115 4.350 -0.004 0.000 0.194 200 E C 1.952 178.478 176.600 -0.123 0.000 0.997 200 E CA 2.013 58.298 56.400 -0.192 0.000 0.801 200 E CB -0.343 29.137 29.700 -0.368 0.000 0.746 200 E HN 0.729 nan 8.360 nan 0.000 0.450 201 Y N 0.023 120.405 120.300 0.137 0.000 2.145 201 Y HA -0.199 4.349 4.550 -0.003 0.000 0.286 201 Y C 2.529 178.598 175.900 0.281 0.000 1.145 201 Y CA 0.903 59.178 58.100 0.291 0.000 1.148 201 Y CB -0.352 38.324 38.460 0.360 0.000 0.981 201 Y HN -0.066 nan 8.280 nan 0.000 0.507 202 V N -0.120 119.985 119.914 0.318 0.000 2.407 202 V HA -0.299 3.819 4.120 -0.004 0.000 0.248 202 V C 2.398 178.556 176.094 0.107 0.000 1.055 202 V CA 1.659 64.080 62.300 0.202 0.000 1.049 202 V CB -1.218 30.674 31.823 0.114 0.000 0.662 202 V HN 0.482 nan 8.190 nan 0.000 0.455 203 A N 0.077 122.912 122.820 0.025 0.000 2.016 203 A HA -0.121 4.197 4.320 -0.004 0.000 0.217 203 A C 1.999 179.557 177.584 -0.044 0.000 1.162 203 A CA 1.215 53.218 52.037 -0.057 0.000 0.662 203 A CB -0.549 18.398 19.000 -0.090 0.000 0.812 203 A HN 0.545 nan 8.150 nan 0.000 0.450 204 N N 0.307 118.994 118.700 -0.021 0.000 2.364 204 N HA -0.118 4.619 4.740 -0.004 0.000 0.183 204 N C 1.702 177.180 175.510 -0.053 0.000 1.022 204 N CA 1.889 54.886 53.050 -0.089 0.000 0.883 204 N CB -0.447 37.873 38.487 -0.278 0.000 0.965 204 N HN 0.702 nan 8.380 nan 0.000 0.438 205 T N -2.985 111.566 114.554 -0.005 0.000 3.129 205 T HA 0.002 4.350 4.350 -0.004 0.000 0.251 205 T C 1.738 176.356 174.700 -0.136 0.000 1.117 205 T CA 0.928 62.924 62.100 -0.172 0.000 1.034 205 T CB -0.356 68.380 68.868 -0.219 0.000 0.968 205 T HN 0.226 nan 8.240 nan 0.000 0.526 206 T N 0.002 114.544 114.554 -0.019 0.000 3.035 206 T HA 0.076 4.424 4.350 -0.004 0.000 0.268 206 T C 1.758 176.410 174.700 -0.080 0.000 1.109 206 T CA 0.480 62.585 62.100 0.008 0.000 1.119 206 T CB -0.480 68.358 68.868 -0.049 0.000 0.900 206 T HN 0.412 nan 8.240 nan 0.000 0.503 207 K N 0.448 120.792 120.400 -0.093 0.000 2.281 207 K HA 0.041 4.358 4.320 -0.004 0.000 0.203 207 K C 2.120 178.641 176.600 -0.133 0.000 1.046 207 K CA 1.052 57.309 56.287 -0.050 0.000 0.938 207 K CB -0.248 32.310 32.500 0.095 0.000 0.737 207 K HN 0.329 nan 8.250 nan 0.000 0.458 208 M N 0.573 119.994 119.600 -0.300 0.000 2.358 208 M HA -0.151 4.327 4.480 -0.004 0.000 0.264 208 M C 1.947 178.081 176.300 -0.277 0.000 1.064 208 M CA 1.202 56.236 55.300 -0.443 0.000 1.093 208 M CB -0.824 31.032 32.600 -1.240 0.000 1.401 208 M HN 0.188 nan 8.290 nan 0.000 0.440 209 R N 1.139 121.536 120.500 -0.171 0.000 2.174 209 R HA -0.192 4.146 4.340 -0.004 0.000 0.253 209 R C 1.793 178.041 176.300 -0.086 0.000 1.165 209 R CA 1.606 57.674 56.100 -0.052 0.000 0.984 209 R CB -0.211 30.071 30.300 -0.029 0.000 0.873 209 R HN 0.390 nan 8.270 nan 0.000 0.456 210 R N -0.896 119.504 120.500 -0.167 0.000 2.276 210 R HA 0.024 4.362 4.340 -0.004 0.000 0.203 210 R C 1.642 177.893 176.300 -0.082 0.000 1.017 210 R CA 0.886 56.862 56.100 -0.207 0.000 1.010 210 R CB 0.239 30.234 30.300 -0.509 0.000 0.900 210 R HN 0.287 nan 8.270 nan 0.000 0.469 211 A N -0.132 122.669 122.820 -0.032 0.000 2.211 211 A HA 0.121 4.439 4.320 -0.004 0.000 0.208 211 A C 0.611 178.237 177.584 0.069 0.000 1.250 211 A CA -0.050 52.015 52.037 0.047 0.000 0.935 211 A CB 0.743 19.787 19.000 0.074 0.000 0.982 211 A HN 0.107 nan 8.150 nan 0.000 0.490 212 S N -0.540 115.193 115.700 0.057 0.000 2.521 212 S HA 0.491 4.958 4.470 -0.004 0.000 0.295 212 S C -0.624 174.041 174.600 0.108 0.000 1.098 212 S CA -0.529 57.745 58.200 0.123 0.000 0.999 212 S CB 1.405 64.749 63.200 0.241 0.000 1.034 212 S HN 0.185 nan 8.310 nan 0.000 0.483 213 D N 2.140 122.599 120.400 0.097 0.000 2.379 213 D HA 0.222 4.859 4.640 -0.004 0.000 0.218 213 D C 0.195 176.542 176.300 0.079 0.000 1.006 213 D CA 0.484 54.529 54.000 0.074 0.000 0.893 213 D CB 0.515 41.344 40.800 0.048 0.000 1.019 213 D HN 0.417 nan 8.370 nan 0.000 0.503 214 S N -0.177 115.570 115.700 0.080 0.000 2.607 214 S HA 0.746 5.214 4.470 -0.004 0.000 0.303 214 S C -0.268 174.352 174.600 0.033 0.000 1.086 214 S CA -0.688 57.538 58.200 0.043 0.000 0.995 214 S CB 1.891 65.104 63.200 0.022 0.000 1.084 214 S HN 0.152 nan 8.310 nan 0.000 0.507 215 M N 0.614 120.176 119.600 -0.062 0.000 2.578 215 M HA 0.672 5.150 4.480 -0.004 0.000 0.276 215 M C -1.796 174.342 176.300 -0.271 0.000 1.245 215 M CA -0.721 54.456 55.300 -0.207 0.000 0.871 215 M CB 1.862 34.218 32.600 -0.407 0.000 1.722 215 M HN 0.367 nan 8.290 nan 0.000 0.473 216 E N 1.400 121.393 120.200 -0.344 0.000 2.207 216 E HA 0.749 5.097 4.350 -0.004 0.000 0.270 216 E C -1.821 174.459 176.600 -0.534 0.000 0.927 216 E CA -0.928 55.215 56.400 -0.428 0.000 0.799 216 E CB 3.311 32.785 29.700 -0.377 0.000 1.172 216 E HN 0.650 nan 8.360 nan 0.000 0.404 217 L N 3.453 124.317 121.223 -0.597 0.000 2.376 217 L HA 0.488 4.826 4.340 -0.004 0.000 0.275 217 L C -1.824 174.770 176.870 -0.460 0.000 0.987 217 L CA -0.569 54.019 54.840 -0.421 0.000 0.828 217 L CB 0.662 42.598 42.059 -0.206 0.000 1.249 217 L HN 0.561 nan 8.230 nan 0.000 0.409 218 Y N 5.327 125.475 120.300 -0.253 0.000 2.462 218 Y HA 0.732 5.280 4.550 -0.004 0.000 0.346 218 Y C -0.244 175.637 175.900 -0.032 0.000 0.976 218 Y CA -0.703 57.196 58.100 -0.336 0.000 1.044 218 Y CB 1.921 39.656 38.460 -1.208 0.000 1.230 218 Y HN 0.557 nan 8.280 nan 0.000 0.455 219 F N -0.819 119.266 119.950 0.226 0.000 3.122 219 F HA 0.950 5.475 4.527 -0.003 0.000 0.325 219 F C -0.780 175.327 175.800 0.512 0.000 1.162 219 F CA -1.116 57.137 58.000 0.422 0.000 0.876 219 F CB 1.119 40.307 39.000 0.314 0.000 1.429 219 F HN 0.725 nan 8.300 nan 0.000 0.484 220 G N -0.064 108.824 108.800 0.146 0.000 2.488 220 G HA2 0.494 4.452 3.960 -0.004 0.000 0.301 220 G HA3 0.494 4.452 3.960 -0.004 0.000 0.301 220 G C -1.888 173.108 174.900 0.160 0.000 1.339 220 G CA -0.287 44.748 45.100 -0.109 0.000 0.803 220 G HN 1.046 nan 8.290 nan 0.000 0.482 221 S N 0.295 116.042 115.700 0.078 0.000 2.531 221 S HA 0.363 4.831 4.470 -0.004 0.000 0.279 221 S C 1.117 175.782 174.600 0.108 0.000 1.305 221 S CA 1.200 59.467 58.200 0.112 0.000 1.058 221 S CB 0.237 63.472 63.200 0.059 0.000 0.899 221 S HN 1.779 nan 8.310 nan 0.000 0.493 222 Q N 2.094 121.960 119.800 0.109 0.000 2.480 222 Q HA -0.245 4.093 4.340 -0.004 0.000 0.265 222 Q C -0.338 175.739 176.000 0.128 0.000 1.072 222 Q CA 1.629 57.486 55.803 0.090 0.000 1.018 222 Q CB -2.669 26.100 28.738 0.051 0.000 1.433 222 Q HN 0.840 nan 8.270 nan 0.000 0.513 223 I N -4.670 116.030 120.570 0.217 0.000 2.934 223 I HA 0.797 4.965 4.170 -0.004 0.000 0.306 223 I C -2.731 173.652 176.117 0.443 0.000 1.110 223 I CA -3.332 58.117 61.300 0.248 0.000 1.019 223 I CB 2.342 40.441 38.000 0.166 0.000 1.227 223 I HN -0.265 nan 8.210 nan 0.000 0.434 224 P HA 0.125 nan 4.420 nan 0.000 0.269 224 P C -0.864 176.712 177.300 0.460 0.000 1.215 224 P CA -0.208 63.175 63.100 0.471 0.000 0.780 224 P CB 0.461 32.407 31.700 0.410 0.000 0.898 225 L N 2.411 123.660 121.223 0.043 0.000 2.290 225 L HA 0.305 4.643 4.340 -0.004 0.000 0.284 225 L C 0.115 176.918 176.870 -0.113 0.000 1.078 225 L CA 0.126 54.852 54.840 -0.191 0.000 0.815 225 L CB -0.017 41.497 42.059 -0.909 0.000 1.162 225 L HN 0.167 nan 8.230 nan 0.000 0.435 226 K N 6.144 126.421 120.400 -0.205 0.000 2.240 226 K HA 0.449 4.767 4.320 -0.004 0.000 0.271 226 K C -1.453 174.964 176.600 -0.304 0.000 1.018 226 K CA -0.543 55.494 56.287 -0.416 0.000 0.874 226 K CB 0.647 32.677 32.500 -0.783 0.000 1.098 226 K HN 0.712 nan 8.250 nan 0.000 0.458 227 L N 5.299 126.340 121.223 -0.303 0.000 2.276 227 L HA 0.432 4.769 4.340 -0.004 0.000 0.286 227 L C 0.030 176.689 176.870 -0.352 0.000 1.024 227 L CA -0.707 53.898 54.840 -0.391 0.000 0.826 227 L CB 1.261 43.095 42.059 -0.375 0.000 1.211 227 L HN 0.503 nan 8.230 nan 0.000 0.422 228 R N 3.516 123.781 120.500 -0.392 0.000 2.246 228 R HA 0.407 4.745 4.340 -0.004 0.000 0.332 228 R C -1.340 174.770 176.300 -0.316 0.000 0.974 228 R CA -0.425 55.540 56.100 -0.225 0.000 0.837 228 R CB 0.530 30.777 30.300 -0.088 0.000 1.145 228 R HN 0.273 nan 8.270 nan 0.000 0.467 229 F N 4.089 124.089 119.950 0.084 0.000 2.390 229 F HA 0.310 4.835 4.527 -0.003 0.000 0.361 229 F C 0.478 176.340 175.800 0.103 0.000 1.124 229 F CA -0.440 57.605 58.000 0.076 0.000 1.149 229 F CB 1.233 40.310 39.000 0.128 0.000 1.160 229 F HN 0.272 nan 8.300 nan 0.000 0.501 230 K N 5.140 125.660 120.400 0.199 0.000 2.383 230 K HA 0.342 4.660 4.320 -0.004 0.000 0.286 230 K C -0.421 176.279 176.600 0.167 0.000 1.051 230 K CA -0.057 56.328 56.287 0.165 0.000 0.974 230 K CB 0.623 33.180 32.500 0.095 0.000 0.968 230 K HN 0.549 nan 8.250 nan 0.000 0.475 231 L N 4.669 125.983 121.223 0.153 0.000 2.334 231 L HA 0.301 4.638 4.340 -0.004 0.000 0.270 231 L C -1.533 175.404 176.870 0.111 0.000 1.018 231 L CA -2.349 52.564 54.840 0.122 0.000 0.811 231 L CB 1.160 43.251 42.059 0.053 0.000 1.271 231 L HN 0.394 nan 8.230 nan 0.000 0.443 232 P HA -0.113 nan 4.420 nan 0.000 0.220 232 P C 0.315 177.655 177.300 0.067 0.000 1.148 232 P CA 1.062 64.211 63.100 0.082 0.000 0.803 232 P CB 0.237 31.972 31.700 0.058 0.000 0.782 233 Q N 0.061 119.911 119.800 0.083 0.000 2.640 233 Q HA 0.103 4.440 4.340 -0.004 0.000 0.389 233 Q C 0.057 176.088 176.000 0.052 0.000 1.012 233 Q CA -0.125 55.709 55.803 0.051 0.000 1.060 233 Q CB 0.058 28.817 28.738 0.036 0.000 1.332 233 Q HN 0.238 nan 8.270 nan 0.000 0.418 234 E N -1.791 118.457 120.200 0.079 0.000 3.547 234 E HA -0.195 4.153 4.350 -0.004 0.000 0.300 234 E C 0.502 177.204 176.600 0.170 0.000 0.857 234 E CA 1.162 57.636 56.400 0.124 0.000 1.039 234 E CB -1.576 28.201 29.700 0.128 0.000 1.524 234 E HN 0.564 nan 8.360 nan 0.000 0.457 235 G N 0.269 109.111 108.800 0.071 0.000 2.606 235 G HA2 0.404 4.362 3.960 -0.004 0.000 0.252 235 G HA3 0.404 4.362 3.960 -0.004 0.000 0.252 235 G C -0.175 174.801 174.900 0.125 0.000 1.206 235 G CA 0.179 45.260 45.100 -0.033 0.000 0.861 235 G HN 0.232 nan 8.290 nan 0.000 0.561 236 Y N -2.448 117.896 120.300 0.073 0.000 2.571 236 Y HA 0.683 5.231 4.550 -0.004 0.000 0.341 236 Y C -0.110 175.837 175.900 0.079 0.000 1.076 236 Y CA -1.408 56.748 58.100 0.093 0.000 1.029 236 Y CB 1.359 39.880 38.460 0.102 0.000 1.308 236 Y HN 0.765 nan 8.280 nan 0.000 0.461 237 G N 1.831 110.849 108.800 0.362 0.000 2.660 237 G HA2 0.475 4.433 3.960 -0.004 0.000 0.305 237 G HA3 0.475 4.433 3.960 -0.004 0.000 0.305 237 G C -1.830 173.247 174.900 0.295 0.000 1.329 237 G CA -0.580 44.685 45.100 0.275 0.000 1.000 237 G HN 0.545 nan 8.290 nan 0.000 0.514 238 D N 1.326 121.739 120.400 0.021 0.000 2.233 238 D HA 0.529 5.167 4.640 -0.004 0.000 0.240 238 D C -0.802 175.218 176.300 -0.467 0.000 1.074 238 D CA 0.084 54.028 54.000 -0.092 0.000 0.838 238 D CB 1.601 42.439 40.800 0.064 0.000 1.124 238 D HN 0.195 nan 8.370 nan 0.000 0.475 239 F N 2.237 122.128 119.950 -0.098 0.000 2.499 239 F HA 0.316 4.840 4.527 -0.004 0.000 0.333 239 F C -0.660 175.053 175.800 -0.145 0.000 1.138 239 F CA -0.931 57.011 58.000 -0.098 0.000 0.945 239 F CB 1.039 40.012 39.000 -0.045 0.000 1.181 239 F HN 0.166 nan 8.300 nan 0.000 0.435 240 Y N 4.179 124.507 120.300 0.046 0.000 2.331 240 Y HA 0.634 5.182 4.550 -0.004 0.000 0.338 240 Y C -0.192 175.747 175.900 0.066 0.000 0.976 240 Y CA -1.112 57.046 58.100 0.097 0.000 1.137 240 Y CB 1.236 39.817 38.460 0.202 0.000 1.172 240 Y HN 0.367 nan 8.280 nan 0.000 0.478 241 I N 3.274 123.942 120.570 0.162 0.000 2.389 241 I HA 0.550 4.717 4.170 -0.004 0.000 0.288 241 I C 0.090 176.333 176.117 0.209 0.000 0.999 241 I CA -0.953 60.413 61.300 0.109 0.000 1.129 241 I CB 1.457 39.489 38.000 0.052 0.000 1.288 241 I HN 0.711 nan 8.210 nan 0.000 0.444 242 A N 8.972 131.914 122.820 0.204 0.000 2.483 242 A HA 0.429 4.746 4.320 -0.004 0.000 0.238 242 A C -2.210 175.615 177.584 0.402 0.000 1.070 242 A CA -0.796 51.395 52.037 0.256 0.000 0.770 242 A CB -0.516 18.564 19.000 0.134 0.000 1.008 242 A HN 0.453 nan 8.150 nan 0.000 0.497 243 P HA 0.202 nan 4.420 nan 0.000 0.273 243 P C -0.401 176.939 177.300 0.067 0.000 1.250 243 P CA -0.221 62.969 63.100 0.151 0.000 0.793 243 P CB 0.641 32.403 31.700 0.103 0.000 1.011 244 R N -0.226 120.251 120.500 -0.040 0.000 2.549 244 R HA 0.506 4.844 4.340 -0.004 0.000 0.267 244 R C 0.158 176.462 176.300 0.007 0.000 1.045 244 R CA -0.754 55.353 56.100 0.011 0.000 1.115 244 R CB 0.481 30.781 30.300 0.000 0.000 1.121 244 R HN 0.541 nan 8.270 nan 0.000 0.543 245 A N 2.372 125.207 122.820 0.024 0.000 2.572 245 A HA -0.105 4.213 4.320 -0.004 0.000 0.256 245 A C -0.123 177.464 177.584 0.006 0.000 1.041 245 A CA 0.671 52.719 52.037 0.018 0.000 0.790 245 A CB -0.335 18.677 19.000 0.022 0.000 0.947 245 A HN 0.601 nan 8.150 nan 0.000 0.518 246 D N 0.000 120.404 120.400 0.006 0.000 6.856 246 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 246 D CA 0.000 54.001 54.000 0.001 0.000 0.868 246 D CB 0.000 40.805 40.800 0.008 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683