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 2ppq_1_A DATA FIRST_RESID 5 DATA SEQUENCE TDITEDELRN FLTQYDVGSL TSYKGIAXXX ENSNFLLHTT KDPLILTLYE DATA SEQUENCE KXXXKNDLPF FLGLXQHLAA KGLSCPLPLP RKDGELLGEL SGRPAALISF DATA SEQUENCE LEGXWLRKPE AKHCREVGKA LAAXHLASEG FEIKRPNALS VDGWKVLWDK DATA SEQUENCE SEERADEVEK GLREEIRPEI DYLAAHWPKD LPAGVIHADL FQDNVFFLGD DATA SEQUENCE ELSGLIDFYF ACNDLLAYDV SICLNAWCFE KDGAYNVTKG KALLEGYQSV DATA SEQUENCE RPLSEAELEA LPLLSRGSAL RFFLTRLYDW LTTPAGALVV KKDPLEYLRK DATA SEQUENCE LRFHRTIANV AEYGLA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.833 174.700 0.221 0.000 1.109 5 T CA 0.000 62.163 62.100 0.105 0.000 1.349 5 T CB 0.000 68.926 68.868 0.097 0.000 0.612 6 D N 2.138 122.644 120.400 0.178 0.000 2.423 6 D HA 0.751 5.393 4.640 0.004 0.000 0.235 6 D C -0.697 175.639 176.300 0.060 0.000 1.011 6 D CA -0.634 53.495 54.000 0.215 0.000 0.963 6 D CB 1.129 42.018 40.800 0.149 0.000 1.349 6 D HN 0.443 nan 8.370 nan 0.000 0.508 7 I N 0.835 121.384 120.570 -0.035 0.000 2.689 7 I HA 0.273 4.446 4.170 0.004 0.000 0.299 7 I C 0.614 176.707 176.117 -0.039 0.000 1.059 7 I CA -0.760 60.442 61.300 -0.164 0.000 1.055 7 I CB 1.245 38.953 38.000 -0.486 0.000 1.243 7 I HN 0.476 nan 8.210 nan 0.000 0.425 8 T N 0.861 115.386 114.554 -0.048 0.000 2.899 8 T HA 0.204 4.556 4.350 0.004 0.000 0.284 8 T C 1.248 175.943 174.700 -0.008 0.000 1.004 8 T CA -0.435 61.675 62.100 0.018 0.000 1.043 8 T CB 1.377 70.250 68.868 0.008 0.000 1.013 8 T HN 0.671 nan 8.240 nan 0.000 0.518 9 E N 1.801 122.050 120.200 0.082 0.000 2.085 9 E HA -0.214 4.138 4.350 0.004 0.000 0.194 9 E C 1.021 177.623 176.600 0.003 0.000 0.994 9 E CA 1.583 58.032 56.400 0.081 0.000 0.801 9 E CB -0.588 29.189 29.700 0.128 0.000 0.743 9 E HN 0.744 nan 8.360 nan 0.000 0.453 10 D N 1.334 121.739 120.400 0.008 0.000 2.123 10 D HA -0.081 4.562 4.640 0.004 0.000 0.200 10 D C 1.979 178.277 176.300 -0.004 0.000 0.976 10 D CA 1.007 55.011 54.000 0.006 0.000 0.831 10 D CB -0.156 40.652 40.800 0.013 0.000 0.974 10 D HN 0.396 nan 8.370 nan 0.000 0.469 11 E N 0.223 120.408 120.200 -0.024 0.000 2.058 11 E HA -0.179 4.173 4.350 0.004 0.000 0.194 11 E C 2.040 178.622 176.600 -0.029 0.000 0.997 11 E CA 0.519 56.903 56.400 -0.027 0.000 0.801 11 E CB -0.079 29.581 29.700 -0.067 0.000 0.746 11 E HN 0.092 nan 8.360 nan 0.000 0.450 12 L N 1.382 122.526 121.223 -0.132 0.000 2.056 12 L HA -0.135 4.207 4.340 0.004 0.000 0.207 12 L C 2.125 178.989 176.870 -0.012 0.000 1.078 12 L CA 1.661 56.398 54.840 -0.172 0.000 0.749 12 L CB -0.277 41.484 42.059 -0.496 0.000 0.901 12 L HN -0.058 nan 8.230 nan 0.000 0.433 13 R N -0.517 119.972 120.500 -0.019 0.000 2.081 13 R HA -0.184 4.158 4.340 0.004 0.000 0.235 13 R C 2.242 178.577 176.300 0.058 0.000 1.131 13 R CA 1.511 57.626 56.100 0.025 0.000 0.960 13 R CB -0.669 29.644 30.300 0.021 0.000 0.856 13 R HN 0.592 nan 8.270 nan 0.000 0.436 14 N N 0.455 119.193 118.700 0.064 0.000 2.084 14 N HA -0.209 4.534 4.740 0.004 0.000 0.190 14 N C 1.786 177.366 175.510 0.117 0.000 1.030 14 N CA 1.150 54.244 53.050 0.073 0.000 0.849 14 N CB -0.104 38.422 38.487 0.066 0.000 1.012 14 N HN 0.082 nan 8.380 nan 0.000 0.423 15 F N 2.019 121.977 119.950 0.015 0.000 2.120 15 F HA -0.125 4.404 4.527 0.004 0.000 0.300 15 F C 2.098 178.002 175.800 0.173 0.000 1.095 15 F CA 1.291 59.334 58.000 0.072 0.000 1.249 15 F CB -0.274 38.735 39.000 0.014 0.000 0.995 15 F HN 0.038 nan 8.300 nan 0.000 0.480 16 L N -0.223 121.095 121.223 0.160 0.000 2.376 16 L HA -0.114 4.228 4.340 0.004 0.000 0.219 16 L C 2.307 179.234 176.870 0.095 0.000 1.133 16 L CA 1.297 56.211 54.840 0.123 0.000 0.816 16 L CB -1.226 40.891 42.059 0.097 0.000 0.933 16 L HN 0.303 nan 8.230 nan 0.000 0.449 17 T N -3.910 110.667 114.554 0.039 0.000 3.072 17 T HA -0.160 4.192 4.350 0.004 0.000 0.266 17 T C 1.570 176.233 174.700 -0.062 0.000 1.127 17 T CA 0.654 62.755 62.100 0.001 0.000 1.107 17 T CB -0.119 68.747 68.868 -0.004 0.000 0.910 17 T HN 0.363 nan 8.240 nan 0.000 0.513 18 Q N -0.170 119.546 119.800 -0.140 0.000 2.451 18 Q HA 0.230 4.572 4.340 0.004 0.000 0.206 18 Q C -0.619 175.023 176.000 -0.596 0.000 0.947 18 Q CA 0.442 56.020 55.803 -0.375 0.000 0.937 18 Q CB 0.034 28.449 28.738 -0.539 0.000 1.025 18 Q HN 0.688 nan 8.270 nan 0.000 0.511 19 Y N -1.334 118.873 120.300 -0.156 0.000 2.605 19 Y HA 0.295 4.847 4.550 0.003 0.000 0.343 19 Y C -0.607 175.261 175.900 -0.053 0.000 1.036 19 Y CA -1.723 56.316 58.100 -0.102 0.000 1.065 19 Y CB 1.345 39.742 38.460 -0.105 0.000 1.288 19 Y HN -0.249 nan 8.280 nan 0.000 0.481 20 D N 1.989 122.468 120.400 0.132 0.000 2.505 20 D HA 0.447 5.089 4.640 0.004 0.000 0.242 20 D C -1.117 175.234 176.300 0.085 0.000 1.136 20 D CA -0.161 53.886 54.000 0.078 0.000 0.954 20 D CB 0.133 40.960 40.800 0.044 0.000 1.002 20 D HN 0.444 nan 8.370 nan 0.000 0.512 21 V N 0.036 119.999 119.914 0.083 0.000 3.156 21 V HA 0.938 5.060 4.120 0.004 0.000 0.311 21 V C 1.085 177.210 176.094 0.051 0.000 1.208 21 V CA -0.773 61.567 62.300 0.066 0.000 1.063 21 V CB 0.760 32.621 31.823 0.064 0.000 1.098 21 V HN 0.298 nan 8.190 nan 0.000 0.452 22 G N 0.797 109.624 108.800 0.044 0.000 2.744 22 G HA2 0.409 4.372 3.960 0.004 0.000 0.257 22 G HA3 0.409 4.372 3.960 0.004 0.000 0.257 22 G C 0.157 175.082 174.900 0.042 0.000 1.244 22 G CA 0.192 45.315 45.100 0.039 0.000 0.916 22 G HN 1.317 nan 8.290 nan 0.000 0.564 23 S N -0.775 114.949 115.700 0.039 0.000 2.565 23 S HA 0.297 4.769 4.470 0.004 0.000 0.274 23 S C 0.035 174.666 174.600 0.052 0.000 1.309 23 S CA -0.781 57.445 58.200 0.043 0.000 1.043 23 S CB 1.648 64.871 63.200 0.037 0.000 0.939 23 S HN 0.578 nan 8.310 nan 0.000 0.504 24 L N 3.248 124.505 121.223 0.057 0.000 2.559 24 L HA 0.155 4.497 4.340 0.004 0.000 0.274 24 L C 1.388 178.310 176.870 0.087 0.000 1.205 24 L CA 1.062 55.947 54.840 0.075 0.000 0.907 24 L CB 0.217 42.315 42.059 0.066 0.000 1.153 24 L HN 1.028 nan 8.230 nan 0.000 0.490 25 T N -0.390 114.227 114.554 0.105 0.000 2.969 25 T HA 0.300 4.653 4.350 0.004 0.000 0.250 25 T C 0.568 175.326 174.700 0.096 0.000 1.021 25 T CA 0.385 62.543 62.100 0.096 0.000 1.003 25 T CB 0.048 68.971 68.868 0.092 0.000 1.040 25 T HN 0.581 nan 8.240 nan 0.000 0.492 26 S N 0.251 116.020 115.700 0.116 0.000 2.543 26 S HA 0.604 5.076 4.470 0.004 0.000 0.274 26 S C -2.163 172.514 174.600 0.128 0.000 1.149 26 S CA -1.019 57.206 58.200 0.042 0.000 0.866 26 S CB 1.229 64.375 63.200 -0.089 0.000 1.111 26 S HN 0.667 nan 8.310 nan 0.000 0.457 27 Y N 0.772 121.038 120.300 -0.057 0.000 2.513 27 Y HA 0.884 5.436 4.550 0.004 0.000 0.340 27 Y C -1.396 174.528 175.900 0.040 0.000 1.055 27 Y CA -0.947 57.145 58.100 -0.013 0.000 1.020 27 Y CB 1.239 39.698 38.460 -0.002 0.000 1.301 27 Y HN 0.519 nan 8.280 nan 0.000 0.453 28 K N 2.353 122.856 120.400 0.173 0.000 2.507 28 K HA 0.572 4.894 4.320 0.004 0.000 0.251 28 K C -0.247 176.466 176.600 0.188 0.000 0.943 28 K CA -0.474 55.864 56.287 0.085 0.000 0.794 28 K CB 2.148 34.637 32.500 -0.018 0.000 1.188 28 K HN 1.050 nan 8.250 nan 0.000 0.428 29 G N 3.585 112.446 108.800 0.103 0.000 2.340 29 G HA2 0.385 4.348 3.960 0.004 0.000 0.245 29 G HA3 0.385 4.348 3.960 0.004 0.000 0.245 29 G C 0.091 174.895 174.900 -0.160 0.000 1.294 29 G CA -0.190 44.756 45.100 -0.257 0.000 0.896 29 G HN 0.644 nan 8.290 nan 0.000 0.522 30 I N -0.025 120.427 120.570 -0.198 0.000 2.846 30 I HA 0.836 5.008 4.170 0.004 0.000 0.307 30 I C 0.554 176.635 176.117 -0.061 0.000 1.053 30 I CA -1.435 59.828 61.300 -0.063 0.000 1.050 30 I CB 1.969 39.986 38.000 0.028 0.000 1.239 30 I HN 0.595 nan 8.210 nan 0.000 0.439 36 N N -0.896 117.769 118.700 -0.057 0.000 2.484 36 N HA 0.547 5.289 4.740 0.004 0.000 0.269 36 N C -1.686 173.762 175.510 -0.104 0.000 1.237 36 N CA -0.706 52.275 53.050 -0.115 0.000 0.838 36 N CB 2.154 40.531 38.487 -0.182 0.000 1.593 36 N HN 0.245 nan 8.380 nan 0.000 0.485 37 S N 0.859 116.486 115.700 -0.123 0.000 2.454 37 S HA 0.568 5.040 4.470 0.004 0.000 0.306 37 S C -0.663 173.834 174.600 -0.171 0.000 1.100 37 S CA -0.823 57.292 58.200 -0.141 0.000 1.087 37 S CB 0.675 63.849 63.200 -0.044 0.000 1.019 37 S HN 0.343 nan 8.310 nan 0.000 0.480 38 N N 1.659 120.172 118.700 -0.311 0.000 2.238 38 N HA 0.567 5.309 4.740 0.004 0.000 0.302 38 N C -1.604 173.637 175.510 -0.448 0.000 1.072 38 N CA -0.326 52.603 53.050 -0.202 0.000 0.792 38 N CB 1.589 40.038 38.487 -0.065 0.000 1.425 38 N HN 0.395 nan 8.380 nan 0.000 0.478 39 F N 0.814 120.788 119.950 0.040 0.000 2.556 39 F HA 0.379 4.908 4.527 0.004 0.000 0.314 39 F C -0.132 175.733 175.800 0.108 0.000 1.106 39 F CA -1.047 56.999 58.000 0.077 0.000 0.911 39 F CB 1.689 40.733 39.000 0.072 0.000 1.190 39 F HN 0.164 nan 8.300 nan 0.000 0.448 40 L N 4.694 126.078 121.223 0.268 0.000 2.257 40 L HA 0.583 4.925 4.340 0.004 0.000 0.290 40 L C -1.329 175.644 176.870 0.171 0.000 1.044 40 L CA -0.547 54.426 54.840 0.222 0.000 0.810 40 L CB 0.312 42.478 42.059 0.178 0.000 1.193 40 L HN 0.413 nan 8.230 nan 0.000 0.425 41 L N 5.810 127.140 121.223 0.178 0.000 2.309 41 L HA 0.478 4.820 4.340 0.004 0.000 0.282 41 L C 0.006 177.005 176.870 0.215 0.000 1.036 41 L CA -0.086 54.847 54.840 0.156 0.000 0.806 41 L CB 1.244 43.379 42.059 0.128 0.000 1.220 41 L HN 0.589 nan 8.230 nan 0.000 0.429 42 H N 0.423 119.509 119.070 0.027 0.000 2.472 42 H HA 0.712 5.270 4.556 0.004 0.000 0.338 42 H C -0.234 175.102 175.328 0.013 0.000 1.133 42 H CA -0.672 55.367 56.048 -0.015 0.000 1.216 42 H CB 1.920 31.669 29.762 -0.021 0.000 1.497 42 H HN 0.697 nan 8.280 nan 0.000 0.500 43 T N -2.216 112.404 114.554 0.109 0.000 2.804 43 T HA 0.093 4.446 4.350 0.004 0.000 0.290 43 T C 1.197 175.919 174.700 0.036 0.000 1.099 43 T CA -0.405 61.737 62.100 0.069 0.000 1.011 43 T CB 1.129 70.029 68.868 0.053 0.000 1.291 43 T HN 0.621 nan 8.240 nan 0.000 0.523 44 T N -2.301 112.273 114.554 0.032 0.000 3.160 44 T HA 0.181 4.533 4.350 0.004 0.000 0.257 44 T C 0.958 175.664 174.700 0.010 0.000 1.147 44 T CA 0.564 62.675 62.100 0.019 0.000 1.064 44 T CB -0.145 68.737 68.868 0.023 0.000 0.949 44 T HN 0.709 nan 8.240 nan 0.000 0.526 45 K N 0.644 121.051 120.400 0.012 0.000 4.501 45 K HA 0.250 4.573 4.320 0.004 0.000 0.199 45 K C -0.628 175.970 176.600 -0.003 0.000 1.152 45 K CA -0.459 55.834 56.287 0.010 0.000 1.896 45 K CB 0.752 33.266 32.500 0.023 0.000 2.663 45 K HN 0.076 nan 8.250 nan 0.000 0.544 46 D N 1.989 122.394 120.400 0.009 0.000 2.268 46 D HA 0.320 4.963 4.640 0.004 0.000 0.249 46 D C -2.363 173.927 176.300 -0.016 0.000 1.008 46 D CA -1.437 52.561 54.000 -0.002 0.000 0.939 46 D CB 1.587 42.412 40.800 0.042 0.000 1.170 46 D HN 0.226 nan 8.370 nan 0.000 0.468 47 P HA 0.299 nan 4.420 nan 0.000 0.274 47 P C -0.594 176.732 177.300 0.044 0.000 1.246 47 P CA -0.251 62.780 63.100 -0.116 0.000 0.795 47 P CB 1.152 32.555 31.700 -0.495 0.000 1.006 48 L N 0.230 121.521 121.223 0.112 0.000 2.409 48 L HA 0.525 4.868 4.340 0.004 0.000 0.255 48 L C -0.370 176.663 176.870 0.272 0.000 1.027 48 L CA -1.113 53.848 54.840 0.201 0.000 0.834 48 L CB 1.936 44.064 42.059 0.115 0.000 1.426 48 L HN 0.180 nan 8.230 nan 0.000 0.411 49 I N 2.451 123.184 120.570 0.272 0.000 2.404 49 I HA 0.384 4.556 4.170 0.004 0.000 0.293 49 I C -0.714 175.506 176.117 0.171 0.000 0.992 49 I CA -0.480 60.973 61.300 0.256 0.000 1.149 49 I CB 1.833 39.994 38.000 0.268 0.000 1.315 49 I HN 0.304 nan 8.210 nan 0.000 0.446 50 L N 6.717 128.041 121.223 0.169 0.000 2.296 50 L HA 0.568 4.911 4.340 0.004 0.000 0.286 50 L C -0.302 176.631 176.870 0.104 0.000 1.023 50 L CA 0.323 55.225 54.840 0.102 0.000 0.812 50 L CB 1.573 43.648 42.059 0.027 0.000 1.223 50 L HN 0.562 nan 8.230 nan 0.000 0.421 51 T N 6.191 120.727 114.554 -0.030 0.000 2.786 51 T HA 0.546 4.898 4.350 0.004 0.000 0.283 51 T C -0.683 173.768 174.700 -0.416 0.000 0.992 51 T CA -0.289 61.671 62.100 -0.233 0.000 0.954 51 T CB 0.982 69.631 68.868 -0.365 0.000 0.934 51 T HN 0.290 nan 8.240 nan 0.000 0.440 52 L N 3.961 125.002 121.223 -0.303 0.000 2.257 52 L HA 0.394 4.736 4.340 0.004 0.000 0.290 52 L C -0.655 176.012 176.870 -0.338 0.000 1.044 52 L CA -0.551 54.140 54.840 -0.249 0.000 0.810 52 L CB 0.097 42.125 42.059 -0.052 0.000 1.193 52 L HN 0.608 nan 8.230 nan 0.000 0.425 53 Y N 2.842 123.123 120.300 -0.032 0.000 2.539 53 Y HA 0.165 4.717 4.550 0.004 0.000 0.352 53 Y C 0.865 176.740 175.900 -0.041 0.000 1.004 53 Y CA -0.392 57.665 58.100 -0.072 0.000 1.278 53 Y CB 0.194 38.609 38.460 -0.075 0.000 1.136 53 Y HN 0.465 nan 8.280 nan 0.000 0.528 54 E N 3.878 124.108 120.200 0.050 0.000 2.346 54 E HA 0.024 4.377 4.350 0.004 0.000 0.317 54 E C 0.173 176.799 176.600 0.043 0.000 1.404 54 E CA -0.310 56.110 56.400 0.033 0.000 1.534 54 E CB -0.421 29.283 29.700 0.007 0.000 1.309 54 E HN 0.599 nan 8.360 nan 0.000 0.499 60 N N 1.151 119.814 118.700 -0.062 0.000 2.235 60 N HA 0.057 4.799 4.740 0.004 0.000 0.209 60 N C 0.034 175.475 175.510 -0.115 0.000 1.122 60 N CA 0.218 53.227 53.050 -0.067 0.000 0.845 60 N CB 0.506 38.955 38.487 -0.064 0.000 1.004 60 N HN 0.182 nan 8.380 nan 0.000 0.499 61 D N 0.353 120.652 120.400 -0.169 0.000 2.120 61 D HA 0.006 4.648 4.640 0.004 0.000 0.202 61 D C 1.827 177.865 176.300 -0.437 0.000 0.972 61 D CA 0.431 54.192 54.000 -0.399 0.000 0.837 61 D CB 0.106 40.745 40.800 -0.269 0.000 0.989 61 D HN 0.012 nan 8.370 nan 0.000 0.469 62 L N 0.990 122.141 121.223 -0.119 0.000 2.042 62 L HA -0.112 4.231 4.340 0.004 0.000 0.210 62 L C -0.726 176.164 176.870 0.035 0.000 1.076 62 L CA 1.835 56.677 54.840 0.005 0.000 0.749 62 L CB -1.839 40.153 42.059 -0.112 0.000 0.893 62 L HN 0.084 nan 8.230 nan 0.000 0.432 63 P HA -0.217 nan 4.420 nan 0.000 0.216 63 P C 1.847 179.209 177.300 0.102 0.000 1.150 63 P CA 1.262 64.395 63.100 0.055 0.000 0.837 63 P CB -0.131 31.591 31.700 0.035 0.000 0.786 64 F N -0.358 119.544 119.950 -0.080 0.000 2.051 64 F HA -0.211 4.318 4.527 0.004 0.000 0.296 64 F C 1.948 177.798 175.800 0.083 0.000 1.122 64 F CA 1.663 59.661 58.000 -0.004 0.000 1.201 64 F CB -0.832 38.028 39.000 -0.234 0.000 0.978 64 F HN -0.245 nan 8.300 nan 0.000 0.472 65 F N 0.527 120.610 119.950 0.221 0.000 2.102 65 F HA -0.153 4.376 4.527 0.003 0.000 0.298 65 F C 2.323 178.083 175.800 -0.065 0.000 1.105 65 F CA 1.259 59.317 58.000 0.096 0.000 1.239 65 F CB -1.409 37.773 39.000 0.303 0.000 0.991 65 F HN -0.027 nan 8.300 nan 0.000 0.474 66 L N -0.643 120.708 121.223 0.214 0.000 2.109 66 L HA -0.058 4.285 4.340 0.004 0.000 0.207 66 L C 2.725 179.593 176.870 -0.003 0.000 1.086 66 L CA 1.257 56.167 54.840 0.117 0.000 0.760 66 L CB -1.332 40.824 42.059 0.161 0.000 0.910 66 L HN 0.263 nan 8.230 nan 0.000 0.437 67 G N 0.158 108.963 108.800 0.009 0.000 2.422 67 G HA2 -0.181 3.781 3.960 0.004 0.000 0.218 67 G HA3 -0.181 3.781 3.960 0.004 0.000 0.218 67 G C 0.852 175.544 174.900 -0.347 0.000 1.146 67 G CA 0.076 45.196 45.100 0.033 0.000 0.769 67 G HN 0.093 nan 8.290 nan 0.000 0.547 71 H N 1.946 120.880 119.070 -0.225 0.000 2.319 71 H HA -0.054 4.503 4.556 0.003 0.000 0.299 71 H C 1.906 177.128 175.328 -0.177 0.000 1.092 71 H CA 1.935 57.876 56.048 -0.179 0.000 1.302 71 H CB 0.152 29.750 29.762 -0.272 0.000 1.373 71 H HN 0.158 nan 8.280 nan 0.000 0.497 72 L N 0.165 121.295 121.223 -0.155 0.000 2.027 72 L HA -0.138 4.204 4.340 0.004 0.000 0.206 72 L C 3.216 179.991 176.870 -0.158 0.000 1.074 72 L CA 1.027 55.772 54.840 -0.158 0.000 0.745 72 L CB -0.650 41.275 42.059 -0.225 0.000 0.898 72 L HN 0.261 nan 8.230 nan 0.000 0.433 73 A N 0.316 123.042 122.820 -0.156 0.000 1.865 73 A HA -0.247 4.075 4.320 0.004 0.000 0.217 73 A C 2.531 180.054 177.584 -0.101 0.000 1.191 73 A CA 1.967 53.939 52.037 -0.107 0.000 0.623 73 A CB -0.953 17.997 19.000 -0.085 0.000 0.826 73 A HN 0.409 nan 8.150 nan 0.000 0.444 74 A N -0.625 122.122 122.820 -0.122 0.000 2.032 74 A HA -0.190 4.133 4.320 0.004 0.000 0.221 74 A C 1.895 179.394 177.584 -0.142 0.000 1.165 74 A CA 1.910 53.874 52.037 -0.122 0.000 0.645 74 A CB -0.395 18.522 19.000 -0.139 0.000 0.807 74 A HN 0.566 nan 8.150 nan 0.000 0.453 75 K N -1.807 118.487 120.400 -0.176 0.000 2.397 75 K HA 0.310 4.633 4.320 0.004 0.000 0.202 75 K C 1.033 177.580 176.600 -0.088 0.000 1.022 75 K CA 0.409 56.608 56.287 -0.145 0.000 1.141 75 K CB 0.131 32.518 32.500 -0.188 0.000 0.857 75 K HN 0.603 nan 8.250 nan 0.000 0.514 76 G N 1.336 110.091 108.800 -0.075 0.000 2.234 76 G HA2 -0.260 3.703 3.960 0.004 0.000 0.235 76 G HA3 -0.260 3.703 3.960 0.004 0.000 0.235 76 G C 0.019 174.890 174.900 -0.047 0.000 0.997 76 G CA -0.338 44.731 45.100 -0.052 0.000 0.623 76 G HN 0.226 nan 8.290 nan 0.000 0.514 77 L N 2.180 123.370 121.223 -0.055 0.000 2.525 77 L HA 0.516 4.859 4.340 0.004 0.000 0.278 77 L C 1.172 178.019 176.870 -0.039 0.000 1.218 77 L CA 1.087 55.901 54.840 -0.043 0.000 0.878 77 L CB 1.129 43.164 42.059 -0.040 0.000 1.127 77 L HN 0.219 nan 8.230 nan 0.000 0.492 78 S N 4.584 120.267 115.700 -0.027 0.000 2.701 78 S HA 0.382 4.854 4.470 0.004 0.000 0.317 78 S C -0.355 174.241 174.600 -0.007 0.000 1.149 78 S CA -0.536 57.653 58.200 -0.019 0.000 1.052 78 S CB -1.018 62.170 63.200 -0.020 0.000 1.257 78 S HN 0.753 nan 8.310 nan 0.000 0.532 79 C N 3.512 122.802 119.300 -0.016 0.000 3.171 79 C HA 0.824 5.287 4.460 0.004 0.000 0.308 79 C C -3.127 171.847 174.990 -0.027 0.000 1.334 79 C CA -2.346 56.672 59.018 -0.002 0.000 1.473 79 C CB 0.600 28.340 27.740 -0.001 0.000 1.866 79 C HN 0.451 nan 8.230 nan 0.000 0.465 80 P HA 0.377 nan 4.420 nan 0.000 0.271 80 P C -0.893 176.404 177.300 -0.006 0.000 1.216 80 P CA -0.042 63.065 63.100 0.012 0.000 0.776 80 P CB 0.405 32.130 31.700 0.042 0.000 0.881 81 L N 6.264 127.502 121.223 0.024 0.000 2.272 81 L HA 0.509 4.851 4.340 0.004 0.000 0.289 81 L C -2.523 174.389 176.870 0.070 0.000 1.032 81 L CA -2.545 52.309 54.840 0.023 0.000 0.810 81 L CB 1.015 43.089 42.059 0.025 0.000 1.205 81 L HN 0.219 nan 8.230 nan 0.000 0.422 82 P HA 0.110 nan 4.420 nan 0.000 0.266 82 P C -0.917 176.466 177.300 0.138 0.000 1.215 82 P CA -0.062 63.118 63.100 0.134 0.000 0.763 82 P CB 0.423 32.209 31.700 0.144 0.000 0.806 83 L N 6.952 128.274 121.223 0.165 0.000 2.426 83 L HA 0.282 4.624 4.340 0.004 0.000 0.271 83 L C -1.601 175.431 176.870 0.270 0.000 1.169 83 L CA -1.145 53.812 54.840 0.195 0.000 0.836 83 L CB -0.484 41.682 42.059 0.179 0.000 1.112 83 L HN 0.333 nan 8.230 nan 0.000 0.465 84 P HA 0.200 nan 4.420 nan 0.000 0.275 84 P C -0.881 176.410 177.300 -0.016 0.000 1.227 84 P CA -0.473 62.681 63.100 0.089 0.000 0.781 84 P CB 0.702 32.429 31.700 0.046 0.000 0.906 85 R N 1.877 122.281 120.500 -0.159 0.000 2.410 85 R HA 0.192 4.535 4.340 0.004 0.000 0.288 85 R C 1.633 177.779 176.300 -0.257 0.000 1.051 85 R CA -0.556 55.284 56.100 -0.433 0.000 1.021 85 R CB 0.888 30.936 30.300 -0.419 0.000 1.032 85 R HN 0.436 nan 8.270 nan 0.000 0.481 86 K N 1.193 121.422 120.400 -0.284 0.000 2.074 86 K HA -0.194 4.128 4.320 0.004 0.000 0.209 86 K C 1.049 177.573 176.600 -0.128 0.000 1.048 86 K CA 2.033 58.221 56.287 -0.164 0.000 0.926 86 K CB -0.023 32.386 32.500 -0.152 0.000 0.713 86 K HN 0.641 nan 8.250 nan 0.000 0.444 87 D N -0.826 119.485 120.400 -0.149 0.000 2.336 87 D HA 0.002 4.644 4.640 0.004 0.000 0.229 87 D C 1.093 177.349 176.300 -0.075 0.000 1.061 87 D CA 0.808 54.749 54.000 -0.099 0.000 0.875 87 D CB 0.035 40.778 40.800 -0.095 0.000 0.904 87 D HN 0.324 nan 8.370 nan 0.000 0.525 88 G N -0.328 108.425 108.800 -0.080 0.000 2.220 88 G HA2 -0.320 3.642 3.960 0.004 0.000 0.269 88 G HA3 -0.320 3.642 3.960 0.004 0.000 0.269 88 G C 0.255 175.136 174.900 -0.033 0.000 0.977 88 G CA 0.398 45.469 45.100 -0.047 0.000 0.634 88 G HN 0.421 nan 8.290 nan 0.000 0.539 89 E N -0.519 119.656 120.200 -0.042 0.000 2.409 89 E HA 0.358 4.710 4.350 0.004 0.000 0.257 89 E C 1.421 178.025 176.600 0.008 0.000 1.150 89 E CA -0.330 56.062 56.400 -0.013 0.000 0.942 89 E CB 0.816 30.510 29.700 -0.010 0.000 0.979 89 E HN 0.236 nan 8.360 nan 0.000 0.447 90 L N 1.099 122.348 121.223 0.042 0.000 2.162 90 L HA 0.126 4.468 4.340 0.004 0.000 0.205 90 L C 0.362 177.311 176.870 0.132 0.000 1.086 90 L CA 1.356 56.243 54.840 0.079 0.000 0.778 90 L CB 0.202 42.305 42.059 0.074 0.000 0.928 90 L HN 0.342 nan 8.230 nan 0.000 0.446 91 L N -1.430 119.871 121.223 0.130 0.000 2.333 91 L HA 0.676 5.018 4.340 0.004 0.000 0.263 91 L C 0.282 177.276 176.870 0.206 0.000 1.014 91 L CA -0.513 54.453 54.840 0.209 0.000 0.820 91 L CB 1.693 43.862 42.059 0.183 0.000 1.352 91 L HN -0.002 nan 8.230 nan 0.000 0.421 92 G N -0.261 108.749 108.800 0.350 0.000 2.795 92 G HA2 0.599 4.561 3.960 0.004 0.000 0.267 92 G HA3 0.599 4.561 3.960 0.004 0.000 0.267 92 G C -1.569 173.548 174.900 0.362 0.000 1.362 92 G CA -0.199 45.135 45.100 0.390 0.000 1.048 92 G HN 0.551 nan 8.290 nan 0.000 0.547 93 E N -1.027 119.377 120.200 0.340 0.000 2.314 93 E HA 0.603 4.955 4.350 0.004 0.000 0.272 93 E C -1.651 175.013 176.600 0.107 0.000 0.884 93 E CA -0.564 55.945 56.400 0.181 0.000 0.753 93 E CB 2.181 31.956 29.700 0.124 0.000 1.213 93 E HN 0.261 nan 8.360 nan 0.000 0.432 94 L N 2.923 124.123 121.223 -0.039 0.000 2.464 94 L HA 0.231 4.573 4.340 0.004 0.000 0.266 94 L C -0.341 176.473 176.870 -0.093 0.000 0.965 94 L CA -0.698 54.056 54.840 -0.144 0.000 0.833 94 L CB 2.121 43.930 42.059 -0.415 0.000 1.296 94 L HN 0.892 nan 8.230 nan 0.000 0.405 95 S N 1.626 117.285 115.700 -0.067 0.000 3.317 95 S HA -0.213 4.259 4.470 0.004 0.000 0.358 95 S C 1.006 175.598 174.600 -0.012 0.000 0.945 95 S CA 1.162 59.340 58.200 -0.036 0.000 1.279 95 S CB -1.609 61.564 63.200 -0.045 0.000 0.905 95 S HN 1.730 nan 8.310 nan 0.000 0.507 96 G N 0.443 109.244 108.800 0.002 0.000 2.336 96 G HA2 -0.322 3.640 3.960 0.004 0.000 0.233 96 G HA3 -0.322 3.640 3.960 0.004 0.000 0.233 96 G C 0.168 175.085 174.900 0.028 0.000 1.053 96 G CA 0.288 45.398 45.100 0.017 0.000 0.625 96 G HN 0.972 nan 8.290 nan 0.000 0.511 97 R N 1.721 122.235 120.500 0.023 0.000 2.500 97 R HA 0.585 4.927 4.340 0.004 0.000 0.277 97 R C -2.422 173.925 176.300 0.079 0.000 1.026 97 R CA -1.785 54.343 56.100 0.047 0.000 1.058 97 R CB 0.564 30.882 30.300 0.031 0.000 1.078 97 R HN 0.153 nan 8.270 nan 0.000 0.509 98 P HA 0.124 nan 4.420 nan 0.000 0.268 98 P C -1.376 176.092 177.300 0.280 0.000 1.205 98 P CA 0.125 63.352 63.100 0.212 0.000 0.771 98 P CB 1.016 32.850 31.700 0.224 0.000 0.858 99 A N 2.107 125.099 122.820 0.286 0.000 2.486 99 A HA 0.814 5.137 4.320 0.004 0.000 0.300 99 A C -1.316 176.534 177.584 0.443 0.000 1.048 99 A CA -0.571 51.586 52.037 0.201 0.000 0.696 99 A CB 1.689 20.594 19.000 -0.158 0.000 1.278 99 A HN 0.502 nan 8.150 nan 0.000 0.405 100 A N 1.579 124.627 122.820 0.380 0.000 2.449 100 A HA 0.724 5.047 4.320 0.004 0.000 0.302 100 A C -1.077 176.662 177.584 0.257 0.000 1.048 100 A CA -0.401 51.895 52.037 0.432 0.000 0.708 100 A CB 0.978 20.275 19.000 0.496 0.000 1.274 100 A HN 0.859 nan 8.150 nan 0.000 0.410 101 L N 2.314 123.610 121.223 0.121 0.000 2.312 101 L HA 0.565 4.907 4.340 0.004 0.000 0.281 101 L C -0.727 176.184 176.870 0.068 0.000 1.070 101 L CA -0.220 54.595 54.840 -0.040 0.000 0.805 101 L CB 1.102 42.885 42.059 -0.459 0.000 1.174 101 L HN 0.611 nan 8.230 nan 0.000 0.434 102 I N 1.449 122.084 120.570 0.107 0.000 2.647 102 I HA 0.236 4.408 4.170 0.004 0.000 0.295 102 I C 0.169 176.375 176.117 0.149 0.000 1.078 102 I CA -0.552 60.833 61.300 0.142 0.000 1.048 102 I CB 2.431 40.537 38.000 0.177 0.000 1.239 102 I HN 0.599 nan 8.210 nan 0.000 0.421 103 S N 3.959 119.741 115.700 0.137 0.000 2.576 103 S HA 0.268 4.740 4.470 0.004 0.000 0.272 103 S C -0.596 174.134 174.600 0.217 0.000 1.352 103 S CA -0.221 58.076 58.200 0.161 0.000 1.021 103 S CB 0.643 63.914 63.200 0.119 0.000 0.887 103 S HN 0.413 nan 8.310 nan 0.000 0.542 104 F N 1.915 121.929 119.950 0.108 0.000 2.405 104 F HA 0.554 5.084 4.527 0.004 0.000 0.355 104 F C -0.552 175.338 175.800 0.150 0.000 1.121 104 F CA -1.094 56.990 58.000 0.140 0.000 1.112 104 F CB 0.536 39.614 39.000 0.129 0.000 1.126 104 F HN 0.507 nan 8.300 nan 0.000 0.481 105 L N 5.927 126.944 121.223 -0.343 0.000 2.307 105 L HA 0.374 4.717 4.340 0.004 0.000 0.282 105 L C 0.213 176.921 176.870 -0.270 0.000 1.051 105 L CA -0.922 53.840 54.840 -0.130 0.000 0.804 105 L CB 1.188 43.269 42.059 0.038 0.000 1.197 105 L HN 0.538 nan 8.230 nan 0.000 0.431 106 E N 1.530 121.729 120.200 -0.002 0.000 2.342 106 E HA 0.604 4.957 4.350 0.004 0.000 0.257 106 E C 0.318 176.917 176.600 -0.003 0.000 1.150 106 E CA 0.176 56.594 56.400 0.031 0.000 0.926 106 E CB 1.556 31.336 29.700 0.132 0.000 1.074 106 E HN 0.790 nan 8.360 nan 0.000 0.449 110 L N 4.179 125.587 121.223 0.307 0.000 2.281 110 L HA 0.261 4.604 4.340 0.004 0.000 0.285 110 L C 1.427 178.302 176.870 0.007 0.000 1.074 110 L CA -0.498 54.325 54.840 -0.029 0.000 0.817 110 L CB 0.852 42.807 42.059 -0.174 0.000 1.168 110 L HN 0.462 nan 8.230 nan 0.000 0.434 111 R N 1.471 121.818 120.500 -0.254 0.000 2.115 111 R HA 0.029 4.371 4.340 0.004 0.000 0.226 111 R C 0.115 176.388 176.300 -0.044 0.000 1.100 111 R CA 1.071 57.076 56.100 -0.159 0.000 0.980 111 R CB 0.059 30.192 30.300 -0.279 0.000 0.875 111 R HN 0.310 nan 8.270 nan 0.000 0.445 112 K N 0.881 121.236 120.400 -0.076 0.000 2.877 112 K HA 0.293 4.615 4.320 0.004 0.000 0.176 112 K C -2.585 174.004 176.600 -0.017 0.000 1.075 112 K CA -1.676 54.590 56.287 -0.035 0.000 0.939 112 K CB 1.378 33.854 32.500 -0.041 0.000 1.237 112 K HN 0.056 nan 8.250 nan 0.000 0.607 113 P HA 0.163 nan 4.420 nan 0.000 0.271 113 P C -0.361 177.069 177.300 0.217 0.000 1.218 113 P CA -0.042 63.128 63.100 0.116 0.000 0.780 113 P CB 1.242 33.122 31.700 0.300 0.000 0.901 114 E N 0.264 120.698 120.200 0.390 0.000 2.264 114 E HA 0.485 4.837 4.350 0.004 0.000 0.260 114 E C 1.099 177.734 176.600 0.058 0.000 0.961 114 E CA -0.940 55.545 56.400 0.141 0.000 0.834 114 E CB 1.135 30.855 29.700 0.034 0.000 1.230 114 E HN 0.334 nan 8.360 nan 0.000 0.412 115 A N 1.525 124.336 122.820 -0.015 0.000 1.978 115 A HA -0.260 4.062 4.320 0.004 0.000 0.220 115 A C 1.898 179.441 177.584 -0.068 0.000 1.170 115 A CA 2.111 54.131 52.037 -0.028 0.000 0.636 115 A CB -0.688 18.285 19.000 -0.045 0.000 0.810 115 A HN 0.662 nan 8.150 nan 0.000 0.448 116 K N -1.270 119.031 120.400 -0.166 0.000 2.147 116 K HA -0.209 4.114 4.320 0.004 0.000 0.205 116 K C 1.640 178.130 176.600 -0.183 0.000 1.049 116 K CA 1.571 57.736 56.287 -0.203 0.000 0.936 116 K CB -0.589 31.746 32.500 -0.275 0.000 0.722 116 K HN 0.593 nan 8.250 nan 0.000 0.446 117 H N 0.849 119.905 119.070 -0.023 0.000 2.395 117 H HA -0.012 4.546 4.556 0.004 0.000 0.299 117 H C 2.383 177.707 175.328 -0.007 0.000 1.070 117 H CA 1.279 57.316 56.048 -0.018 0.000 1.356 117 H CB -0.528 29.084 29.762 -0.250 0.000 1.401 117 H HN 0.311 nan 8.280 nan 0.000 0.524 118 C N 0.776 120.100 119.300 0.040 0.000 2.411 118 C HA -0.109 4.353 4.460 0.004 0.000 0.279 118 C C 2.915 177.827 174.990 -0.130 0.000 1.288 118 C CA 0.728 59.671 59.018 -0.125 0.000 1.764 118 C CB -0.738 26.991 27.740 -0.019 0.000 1.974 118 C HN 0.520 nan 8.230 nan 0.000 0.498 119 R N 0.998 121.467 120.500 -0.052 0.000 2.081 119 R HA -0.131 4.211 4.340 0.004 0.000 0.235 119 R C 2.125 178.401 176.300 -0.040 0.000 1.131 119 R CA 1.501 57.577 56.100 -0.040 0.000 0.960 119 R CB -0.201 30.084 30.300 -0.025 0.000 0.856 119 R HN 0.448 nan 8.270 nan 0.000 0.436 120 E N 0.219 120.425 120.200 0.009 0.000 2.085 120 E HA -0.154 4.199 4.350 0.004 0.000 0.194 120 E C 2.080 178.619 176.600 -0.101 0.000 0.994 120 E CA 1.227 57.632 56.400 0.007 0.000 0.801 120 E CB -0.334 29.466 29.700 0.166 0.000 0.743 120 E HN 0.221 nan 8.360 nan 0.000 0.453 121 V N 0.902 120.710 119.914 -0.177 0.000 2.295 121 V HA -0.203 3.920 4.120 0.004 0.000 0.246 121 V C 2.395 178.334 176.094 -0.259 0.000 1.049 121 V CA 2.033 64.115 62.300 -0.362 0.000 1.024 121 V CB -1.129 30.175 31.823 -0.865 0.000 0.648 121 V HN 0.343 nan 8.190 nan 0.000 0.447 122 G N -0.315 108.378 108.800 -0.179 0.000 2.421 122 G HA2 -0.250 3.712 3.960 0.004 0.000 0.216 122 G HA3 -0.250 3.712 3.960 0.004 0.000 0.216 122 G C 1.654 176.529 174.900 -0.043 0.000 1.171 122 G CA 0.926 46.009 45.100 -0.028 0.000 0.775 122 G HN 0.472 nan 8.290 nan 0.000 0.543 123 K N 0.579 120.923 120.400 -0.093 0.000 2.032 123 K HA -0.043 4.279 4.320 0.004 0.000 0.209 123 K C 2.965 179.465 176.600 -0.168 0.000 1.048 123 K CA 1.200 57.407 56.287 -0.133 0.000 0.927 123 K CB -0.291 32.152 32.500 -0.095 0.000 0.712 123 K HN 0.271 nan 8.250 nan 0.000 0.441 124 A N 1.299 124.026 122.820 -0.154 0.000 1.902 124 A HA -0.161 4.162 4.320 0.004 0.000 0.217 124 A C 2.127 179.611 177.584 -0.166 0.000 1.181 124 A CA 1.189 53.134 52.037 -0.153 0.000 0.623 124 A CB -0.552 18.348 19.000 -0.166 0.000 0.818 124 A HN 0.233 nan 8.150 nan 0.000 0.443 125 L N -0.241 120.873 121.223 -0.183 0.000 2.017 125 L HA -0.107 4.236 4.340 0.004 0.000 0.208 125 L C 2.766 179.378 176.870 -0.431 0.000 1.073 125 L CA 2.201 56.897 54.840 -0.239 0.000 0.745 125 L CB -0.687 41.305 42.059 -0.112 0.000 0.894 125 L HN 0.357 nan 8.230 nan 0.000 0.432 126 A N -0.228 122.311 122.820 -0.467 0.000 1.908 126 A HA 0.049 4.371 4.320 0.004 0.000 0.218 126 A C 1.674 179.073 177.584 -0.308 0.000 1.181 126 A CA 1.200 52.810 52.037 -0.712 0.000 0.627 126 A CB -1.295 17.022 19.000 -1.138 0.000 0.818 126 A HN 0.555 nan 8.150 nan 0.000 0.445 130 L N 1.252 122.580 121.223 0.175 0.000 2.046 130 L HA -0.043 4.300 4.340 0.004 0.000 0.208 130 L C 2.690 179.625 176.870 0.108 0.000 1.077 130 L CA 1.451 56.355 54.840 0.106 0.000 0.747 130 L CB -0.326 41.756 42.059 0.038 0.000 0.896 130 L HN 0.339 nan 8.230 nan 0.000 0.432 131 A N -0.107 122.771 122.820 0.097 0.000 2.015 131 A HA -0.167 4.156 4.320 0.004 0.000 0.219 131 A C 2.448 180.151 177.584 0.198 0.000 1.163 131 A CA 1.612 53.705 52.037 0.094 0.000 0.646 131 A CB -0.527 18.497 19.000 0.040 0.000 0.806 131 A HN 0.513 nan 8.150 nan 0.000 0.448 132 S N -0.451 115.370 115.700 0.203 0.000 2.522 132 S HA -0.006 4.466 4.470 0.004 0.000 0.227 132 S C 0.675 175.393 174.600 0.197 0.000 0.986 132 S CA 0.183 58.502 58.200 0.198 0.000 0.929 132 S CB -0.337 62.973 63.200 0.184 0.000 0.769 132 S HN 0.597 nan 8.310 nan 0.000 0.529 133 E N 0.861 121.186 120.200 0.207 0.000 2.414 133 E HA 0.329 4.681 4.350 0.004 0.000 0.263 133 E C 1.116 177.848 176.600 0.220 0.000 1.000 133 E CA 0.843 57.345 56.400 0.170 0.000 0.914 133 E CB 0.174 29.954 29.700 0.133 0.000 0.948 133 E HN 0.548 nan 8.360 nan 0.000 0.444 134 G N 4.057 112.941 108.800 0.140 0.000 2.213 134 G HA2 -0.300 3.663 3.960 0.004 0.000 0.236 134 G HA3 -0.300 3.663 3.960 0.004 0.000 0.236 134 G C -0.100 174.832 174.900 0.054 0.000 0.991 134 G CA 0.063 45.253 45.100 0.150 0.000 0.629 134 G HN 0.533 nan 8.290 nan 0.000 0.517 135 F N 2.213 121.938 119.950 -0.377 0.000 2.438 135 F HA 0.641 5.170 4.527 0.002 0.000 0.356 135 F C 0.939 176.618 175.800 -0.201 0.000 1.099 135 F CA -0.839 56.827 58.000 -0.558 0.000 1.185 135 F CB 1.038 39.554 39.000 -0.808 0.000 1.115 135 F HN -0.020 nan 8.300 nan 0.000 0.526 136 E N 5.654 125.446 120.200 -0.681 0.000 2.526 136 E HA 0.194 4.546 4.350 0.004 0.000 0.208 136 E C 0.375 176.692 176.600 -0.471 0.000 0.997 136 E CA 0.160 56.307 56.400 -0.421 0.000 0.961 136 E CB 0.258 29.824 29.700 -0.224 0.000 1.030 136 E HN 0.558 nan 8.360 nan 0.000 0.483 137 I N 2.270 122.327 120.570 -0.855 0.000 2.588 137 I HA 0.023 4.196 4.170 0.004 0.000 0.283 137 I C 0.624 176.727 176.117 -0.024 0.000 1.119 137 I CA 0.098 61.167 61.300 -0.384 0.000 1.419 137 I CB 0.465 38.286 38.000 -0.299 0.000 1.394 137 I HN -0.419 nan 8.210 nan 0.000 0.562 138 K N 6.513 126.922 120.400 0.015 0.000 2.164 138 K HA 0.556 4.878 4.320 0.004 0.000 0.258 138 K C -0.574 175.897 176.600 -0.216 0.000 0.951 138 K CA -0.728 55.553 56.287 -0.010 0.000 0.844 138 K CB 2.200 34.667 32.500 -0.055 0.000 1.099 138 K HN 0.552 nan 8.250 nan 0.000 0.435 139 R N 2.948 123.170 120.500 -0.463 0.000 2.569 139 R HA 0.293 4.635 4.340 0.004 0.000 0.293 139 R C -2.746 173.339 176.300 -0.358 0.000 1.186 139 R CA -1.536 54.187 56.100 -0.628 0.000 0.956 139 R CB 1.585 31.038 30.300 -1.412 0.000 1.196 139 R HN 0.296 nan 8.270 nan 0.000 0.444 140 P HA 0.010 nan 4.420 nan 0.000 0.272 140 P C -0.872 176.367 177.300 -0.103 0.000 1.223 140 P CA -0.386 62.636 63.100 -0.130 0.000 0.784 140 P CB 0.558 32.190 31.700 -0.113 0.000 0.923 141 N N 1.498 120.163 118.700 -0.058 0.000 2.438 141 N HA 0.061 4.804 4.740 0.004 0.000 0.267 141 N C 0.955 176.427 175.510 -0.063 0.000 1.222 141 N CA 0.165 53.206 53.050 -0.015 0.000 0.930 141 N CB 0.272 38.755 38.487 -0.006 0.000 1.083 141 N HN 0.341 nan 8.380 nan 0.000 0.476 142 A N 4.119 126.932 122.820 -0.011 0.000 2.169 142 A HA 0.103 4.425 4.320 0.004 0.000 0.212 142 A C 1.196 178.753 177.584 -0.044 0.000 1.153 142 A CA 0.593 52.611 52.037 -0.032 0.000 0.756 142 A CB 0.034 19.042 19.000 0.014 0.000 0.813 142 A HN 0.687 nan 8.150 nan 0.000 0.471 143 L N -0.181 121.035 121.223 -0.011 0.000 3.168 143 L HA 0.247 4.589 4.340 0.004 0.000 0.277 143 L C 0.638 177.440 176.870 -0.112 0.000 1.308 143 L CA -0.242 54.611 54.840 0.021 0.000 0.976 143 L CB 0.558 42.712 42.059 0.159 0.000 1.383 143 L HN 0.298 nan 8.230 nan 0.000 0.572 144 S N -1.188 114.196 115.700 -0.526 0.000 2.561 144 S HA 0.306 4.778 4.470 0.004 0.000 0.282 144 S C 1.557 174.929 174.600 -2.046 0.000 1.123 144 S CA -0.340 57.150 58.200 -1.184 0.000 1.011 144 S CB 1.166 63.896 63.200 -0.782 0.000 1.244 144 S HN -0.018 nan 8.310 nan 0.000 0.503 145 V N 2.489 121.173 119.914 -2.050 0.000 2.278 145 V HA -0.211 3.912 4.120 0.004 0.000 0.251 145 V C 2.045 177.703 176.094 -0.727 0.000 1.062 145 V CA 2.506 63.896 62.300 -1.517 0.000 1.038 145 V CB -0.926 30.326 31.823 -0.951 0.000 0.646 145 V HN 0.710 nan 8.190 nan 0.000 0.447 146 D N 0.391 120.473 120.400 -0.530 0.000 2.117 146 D HA -0.099 4.544 4.640 0.004 0.000 0.197 146 D C 2.203 178.378 176.300 -0.207 0.000 0.987 146 D CA 1.647 55.481 54.000 -0.276 0.000 0.829 146 D CB -0.623 40.047 40.800 -0.216 0.000 0.961 146 D HN 0.501 nan 8.370 nan 0.000 0.460 147 G N 0.243 108.877 108.800 -0.276 0.000 2.408 147 G HA2 -0.207 3.755 3.960 0.004 0.000 0.217 147 G HA3 -0.207 3.755 3.960 0.004 0.000 0.217 147 G C 1.259 176.176 174.900 0.028 0.000 1.150 147 G CA 0.319 45.341 45.100 -0.130 0.000 0.776 147 G HN 0.186 nan 8.290 nan 0.000 0.542 148 W N 1.375 122.622 121.300 -0.089 0.000 2.338 148 W HA 0.027 4.689 4.660 0.004 0.000 0.304 148 W C 2.442 178.985 176.519 0.040 0.000 1.212 148 W CA 0.948 58.264 57.345 -0.047 0.000 1.264 148 W CB -0.893 28.500 29.460 -0.112 0.000 1.142 148 W HN 0.268 nan 8.180 nan 0.000 0.512 149 K N 0.052 120.578 120.400 0.209 0.000 2.057 149 K HA -0.134 4.188 4.320 0.004 0.000 0.207 149 K C 1.922 178.620 176.600 0.164 0.000 1.049 149 K CA 1.828 58.230 56.287 0.192 0.000 0.931 149 K CB -0.786 31.768 32.500 0.090 0.000 0.714 149 K HN -0.040 nan 8.250 nan 0.000 0.440 150 V N 1.992 121.953 119.914 0.078 0.000 2.261 150 V HA -0.250 3.873 4.120 0.004 0.000 0.246 150 V C 2.301 178.413 176.094 0.031 0.000 1.047 150 V CA 1.646 63.962 62.300 0.028 0.000 1.015 150 V CB -0.457 31.351 31.823 -0.025 0.000 0.642 150 V HN 0.257 nan 8.190 nan 0.000 0.446 151 L N -1.106 120.152 121.223 0.059 0.000 2.042 151 L HA -0.237 4.105 4.340 0.004 0.000 0.210 151 L C 2.387 179.369 176.870 0.186 0.000 1.076 151 L CA 2.169 57.034 54.840 0.041 0.000 0.749 151 L CB -0.494 41.610 42.059 0.076 0.000 0.893 151 L HN 0.564 nan 8.230 nan 0.000 0.432 152 W N 1.322 122.662 121.300 0.066 0.000 2.379 152 W HA -0.239 4.423 4.660 0.004 0.000 0.307 152 W C 1.993 178.559 176.519 0.077 0.000 1.200 152 W CA 1.664 59.066 57.345 0.093 0.000 1.297 152 W CB -0.089 29.442 29.460 0.117 0.000 1.140 152 W HN 0.223 nan 8.180 nan 0.000 0.507 153 D N 0.418 120.812 120.400 -0.009 0.000 2.172 153 D HA -0.228 4.415 4.640 0.004 0.000 0.196 153 D C 1.920 178.131 176.300 -0.148 0.000 0.999 153 D CA 1.976 55.901 54.000 -0.126 0.000 0.856 153 D CB -0.125 40.667 40.800 -0.014 0.000 0.934 153 D HN 0.092 nan 8.370 nan 0.000 0.453 154 K N -0.882 119.477 120.400 -0.069 0.000 2.366 154 K HA 0.136 4.458 4.320 0.004 0.000 0.198 154 K C 1.468 178.070 176.600 0.004 0.000 1.044 154 K CA 0.528 56.812 56.287 -0.006 0.000 0.973 154 K CB 0.460 32.989 32.500 0.048 0.000 0.767 154 K HN -0.045 nan 8.250 nan 0.000 0.475 155 S N -0.038 115.603 115.700 -0.098 0.000 2.520 155 S HA 0.003 4.475 4.470 0.004 0.000 0.219 155 S C 1.443 175.816 174.600 -0.379 0.000 1.028 155 S CA -0.240 57.894 58.200 -0.111 0.000 0.921 155 S CB 0.448 63.678 63.200 0.050 0.000 0.844 155 S HN 0.299 nan 8.310 nan 0.000 0.495 156 E N 2.094 121.839 120.200 -0.759 0.000 2.070 156 E HA -0.221 4.131 4.350 0.004 0.000 0.197 156 E C 1.378 177.721 176.600 -0.428 0.000 1.004 156 E CA 1.311 57.078 56.400 -1.055 0.000 0.805 156 E CB 0.050 29.131 29.700 -1.033 0.000 0.744 156 E HN 0.272 nan 8.360 nan 0.000 0.451 157 E N -0.037 120.008 120.200 -0.259 0.000 2.274 157 E HA -0.113 4.239 4.350 0.004 0.000 0.194 157 E C 1.652 178.208 176.600 -0.072 0.000 0.996 157 E CA 0.782 57.107 56.400 -0.125 0.000 0.840 157 E CB 0.017 29.664 29.700 -0.088 0.000 0.772 157 E HN 0.315 nan 8.360 nan 0.000 0.491 158 R N -0.180 120.276 120.500 -0.072 0.000 2.432 158 R HA 0.314 4.657 4.340 0.004 0.000 0.260 158 R C 1.835 178.145 176.300 0.016 0.000 0.935 158 R CA 0.387 56.479 56.100 -0.014 0.000 1.080 158 R CB 0.426 30.726 30.300 0.001 0.000 1.155 158 R HN -0.000 nan 8.270 nan 0.000 0.531 159 A N 1.462 124.285 122.820 0.005 0.000 1.940 159 A HA -0.197 4.125 4.320 0.004 0.000 0.219 159 A C 1.285 178.934 177.584 0.109 0.000 1.176 159 A CA 1.656 53.754 52.037 0.102 0.000 0.631 159 A CB -0.212 18.943 19.000 0.257 0.000 0.814 159 A HN 0.099 nan 8.150 nan 0.000 0.446 160 D N -0.078 120.376 120.400 0.090 0.000 2.309 160 D HA -0.103 4.539 4.640 0.004 0.000 0.212 160 D C 1.778 178.115 176.300 0.061 0.000 0.968 160 D CA 1.025 55.071 54.000 0.077 0.000 0.882 160 D CB -0.302 40.537 40.800 0.064 0.000 0.918 160 D HN 0.668 nan 8.370 nan 0.000 0.503 161 E N -0.131 120.109 120.200 0.065 0.000 2.153 161 E HA -0.115 4.237 4.350 0.004 0.000 0.194 161 E C 2.000 178.651 176.600 0.086 0.000 0.988 161 E CA 0.605 57.056 56.400 0.086 0.000 0.811 161 E CB 0.213 29.982 29.700 0.115 0.000 0.746 161 E HN 0.182 nan 8.360 nan 0.000 0.466 162 V N 0.277 120.200 119.914 0.016 0.000 2.446 162 V HA -0.069 4.054 4.120 0.004 0.000 0.244 162 V C 0.861 176.918 176.094 -0.062 0.000 1.039 162 V CA 0.990 63.214 62.300 -0.127 0.000 1.045 162 V CB 0.012 31.642 31.823 -0.323 0.000 0.681 162 V HN 0.190 nan 8.190 nan 0.000 0.459 163 E N -0.458 119.743 120.200 0.002 0.000 2.388 163 E HA 0.249 4.601 4.350 0.004 0.000 0.289 163 E C -0.848 175.776 176.600 0.041 0.000 0.944 163 E CA -0.654 55.756 56.400 0.018 0.000 0.792 163 E CB 1.368 31.074 29.700 0.009 0.000 1.239 163 E HN 0.139 nan 8.360 nan 0.000 0.412 164 K N 1.689 122.110 120.400 0.035 0.000 2.484 164 K HA 0.170 4.493 4.320 0.004 0.000 0.280 164 K C 0.743 177.367 176.600 0.040 0.000 1.013 164 K CA 1.739 58.050 56.287 0.039 0.000 1.029 164 K CB 0.306 32.825 32.500 0.030 0.000 0.902 164 K HN 0.812 nan 8.250 nan 0.000 0.481 165 G N 2.924 111.755 108.800 0.051 0.000 2.176 165 G HA2 -0.269 3.693 3.960 0.004 0.000 0.253 165 G HA3 -0.269 3.693 3.960 0.004 0.000 0.253 165 G C 0.521 175.461 174.900 0.067 0.000 0.979 165 G CA 0.291 45.422 45.100 0.050 0.000 0.641 165 G HN 0.590 nan 8.290 nan 0.000 0.530 166 L N 1.097 122.377 121.223 0.096 0.000 2.046 166 L HA 0.158 4.501 4.340 0.004 0.000 0.208 166 L C 2.703 179.704 176.870 0.219 0.000 1.077 166 L CA 3.038 57.959 54.840 0.135 0.000 0.747 166 L CB -0.600 41.577 42.059 0.196 0.000 0.896 166 L HN 0.462 nan 8.230 nan 0.000 0.432 167 R N -0.745 119.927 120.500 0.287 0.000 2.091 167 R HA -0.164 4.178 4.340 0.004 0.000 0.238 167 R C 1.880 178.353 176.300 0.288 0.000 1.136 167 R CA 1.650 58.004 56.100 0.423 0.000 0.959 167 R CB -0.097 30.365 30.300 0.271 0.000 0.856 167 R HN 0.387 nan 8.270 nan 0.000 0.437 168 E N 0.072 120.365 120.200 0.154 0.000 2.371 168 E HA -0.148 4.204 4.350 0.004 0.000 0.194 168 E C 1.571 178.192 176.600 0.035 0.000 1.012 168 E CA 0.683 57.140 56.400 0.095 0.000 0.860 168 E CB 0.142 29.882 29.700 0.066 0.000 0.811 168 E HN 0.533 nan 8.360 nan 0.000 0.502 169 E N 0.491 120.695 120.200 0.007 0.000 2.072 169 E HA -0.120 4.232 4.350 0.004 0.000 0.190 169 E C 1.796 178.309 176.600 -0.145 0.000 0.982 169 E CA 0.702 57.061 56.400 -0.068 0.000 0.803 169 E CB 0.172 29.818 29.700 -0.089 0.000 0.755 169 E HN 0.036 nan 8.360 nan 0.000 0.453 170 I N 0.748 121.197 120.570 -0.202 0.000 2.480 170 I HA -0.083 4.089 4.170 0.004 0.000 0.251 170 I C 2.375 178.263 176.117 -0.382 0.000 1.124 170 I CA 0.915 61.941 61.300 -0.456 0.000 1.444 170 I CB -0.919 36.536 38.000 -0.910 0.000 1.098 170 I HN 0.128 nan 8.210 nan 0.000 0.428 171 R N 0.894 121.305 120.500 -0.148 0.000 2.094 171 R HA -0.168 4.174 4.340 0.004 0.000 0.239 171 R C -0.318 175.980 176.300 -0.004 0.000 1.137 171 R CA 1.948 58.052 56.100 0.007 0.000 0.943 171 R CB -1.601 28.815 30.300 0.193 0.000 0.850 171 R HN 0.314 nan 8.270 nan 0.000 0.433 172 P HA -0.159 nan 4.420 nan 0.000 0.218 172 P C 0.751 178.068 177.300 0.028 0.000 1.149 172 P CA 1.198 64.310 63.100 0.020 0.000 0.817 172 P CB 0.112 31.809 31.700 -0.006 0.000 0.785 173 E N -0.083 120.089 120.200 -0.048 0.000 2.046 173 E HA -0.126 4.227 4.350 0.004 0.000 0.190 173 E C 1.952 178.568 176.600 0.027 0.000 0.982 173 E CA 0.785 57.168 56.400 -0.028 0.000 0.800 173 E CB -1.147 28.468 29.700 -0.142 0.000 0.756 173 E HN 0.116 nan 8.360 nan 0.000 0.449 174 I N 0.383 120.905 120.570 -0.080 0.000 2.226 174 I HA -0.272 3.901 4.170 0.004 0.000 0.245 174 I C 1.141 177.309 176.117 0.085 0.000 1.100 174 I CA 1.667 62.951 61.300 -0.028 0.000 1.374 174 I CB -0.084 37.827 38.000 -0.149 0.000 1.057 174 I HN 0.110 nan 8.210 nan 0.000 0.413 175 D N -0.067 120.389 120.400 0.093 0.000 2.117 175 D HA -0.258 4.385 4.640 0.004 0.000 0.197 175 D C 1.847 178.254 176.300 0.177 0.000 0.987 175 D CA 1.470 55.544 54.000 0.124 0.000 0.829 175 D CB -0.457 40.415 40.800 0.121 0.000 0.961 175 D HN 0.453 nan 8.370 nan 0.000 0.460 176 Y N 1.253 121.616 120.300 0.106 0.000 2.114 176 Y HA -0.136 4.417 4.550 0.004 0.000 0.284 176 Y C 2.240 178.305 175.900 0.276 0.000 1.143 176 Y CA 1.314 59.531 58.100 0.195 0.000 1.135 176 Y CB -0.388 38.147 38.460 0.125 0.000 0.980 176 Y HN -0.095 nan 8.280 nan 0.000 0.499 177 L N -0.387 121.020 121.223 0.307 0.000 2.042 177 L HA -0.277 4.065 4.340 0.004 0.000 0.210 177 L C 2.774 179.814 176.870 0.283 0.000 1.076 177 L CA 1.298 56.340 54.840 0.338 0.000 0.749 177 L CB -1.108 41.163 42.059 0.354 0.000 0.893 177 L HN 0.336 nan 8.230 nan 0.000 0.432 178 A N 0.022 122.941 122.820 0.166 0.000 1.902 178 A HA -0.178 4.144 4.320 0.004 0.000 0.217 178 A C 2.518 180.122 177.584 0.034 0.000 1.181 178 A CA 1.828 53.908 52.037 0.071 0.000 0.623 178 A CB -0.710 18.309 19.000 0.032 0.000 0.818 178 A HN 0.417 nan 8.150 nan 0.000 0.443 179 A N -1.790 121.013 122.820 -0.028 0.000 1.969 179 A HA -0.123 4.199 4.320 0.004 0.000 0.218 179 A C 1.843 179.211 177.584 -0.360 0.000 1.169 179 A CA 1.396 53.311 52.037 -0.204 0.000 0.635 179 A CB -0.600 18.233 19.000 -0.279 0.000 0.810 179 A HN 0.681 nan 8.150 nan 0.000 0.445 180 H N -3.323 115.677 119.070 -0.116 0.000 2.652 180 H HA 0.033 4.591 4.556 0.004 0.000 0.274 180 H C -0.139 175.207 175.328 0.029 0.000 1.021 180 H CA -0.614 55.362 56.048 -0.120 0.000 1.187 180 H CB -0.102 29.459 29.762 -0.335 0.000 1.505 180 H HN 0.659 nan 8.280 nan 0.000 0.530 181 W N 4.834 126.128 121.300 -0.010 0.000 2.347 181 W HA 0.029 4.692 4.660 0.004 0.000 0.333 181 W C -2.329 174.178 176.519 -0.020 0.000 1.383 181 W CA -1.207 56.139 57.345 0.001 0.000 1.283 181 W CB 0.529 29.964 29.460 -0.042 0.000 1.253 181 W HN 0.065 nan 8.180 nan 0.000 0.563 182 P HA 0.075 nan 4.420 nan 0.000 0.271 182 P C 0.060 177.204 177.300 -0.261 0.000 1.216 182 P CA 0.214 63.102 63.100 -0.353 0.000 0.776 182 P CB 1.193 32.651 31.700 -0.404 0.000 0.881 183 K N 0.578 120.902 120.400 -0.126 0.000 2.306 183 K HA 0.057 4.379 4.320 0.004 0.000 0.200 183 K C -0.055 176.509 176.600 -0.061 0.000 1.083 183 K CA 0.348 56.594 56.287 -0.068 0.000 0.959 183 K CB 0.420 32.897 32.500 -0.038 0.000 0.994 183 K HN 0.374 nan 8.250 nan 0.000 0.492 184 D N 1.644 122.006 120.400 -0.062 0.000 3.139 184 D HA 0.197 4.839 4.640 0.004 0.000 0.268 184 D C -0.673 175.601 176.300 -0.044 0.000 1.322 184 D CA 0.142 54.117 54.000 -0.042 0.000 0.940 184 D CB 0.277 41.058 40.800 -0.032 0.000 1.050 184 D HN 0.122 nan 8.370 nan 0.000 0.503 185 L N 0.335 121.527 121.223 -0.051 0.000 2.319 185 L HA 0.464 4.807 4.340 0.004 0.000 0.267 185 L C -2.177 174.684 176.870 -0.016 0.000 1.011 185 L CA -2.198 52.618 54.840 -0.040 0.000 0.818 185 L CB 1.713 43.731 42.059 -0.068 0.000 1.316 185 L HN -0.219 nan 8.230 nan 0.000 0.432 186 P HA 0.124 nan 4.420 nan 0.000 0.262 186 P C -1.092 176.215 177.300 0.012 0.000 1.182 186 P CA 0.107 63.217 63.100 0.017 0.000 0.761 186 P CB 0.675 32.397 31.700 0.037 0.000 0.795 187 A N 2.407 125.237 122.820 0.018 0.000 2.384 187 A HA 0.933 5.255 4.320 0.004 0.000 0.312 187 A C 0.069 177.674 177.584 0.034 0.000 1.113 187 A CA -0.013 52.038 52.037 0.023 0.000 0.779 187 A CB 1.888 20.904 19.000 0.027 0.000 1.307 187 A HN 0.650 nan 8.150 nan 0.000 0.436 188 G N -1.291 107.538 108.800 0.049 0.000 2.348 188 G HA2 0.508 4.470 3.960 0.004 0.000 0.296 188 G HA3 0.508 4.470 3.960 0.004 0.000 0.296 188 G C -1.495 173.487 174.900 0.138 0.000 1.258 188 G CA -0.020 45.131 45.100 0.085 0.000 0.868 188 G HN 1.162 nan 8.290 nan 0.000 0.488 189 V N 1.309 121.345 119.914 0.202 0.000 2.498 189 V HA 0.548 4.671 4.120 0.004 0.000 0.279 189 V C 0.569 176.847 176.094 0.307 0.000 1.048 189 V CA -0.175 62.307 62.300 0.303 0.000 0.967 189 V CB 0.544 32.578 31.823 0.352 0.000 0.988 189 V HN 0.774 nan 8.190 nan 0.000 0.473 190 I N 0.773 121.549 120.570 0.343 0.000 2.797 190 I HA 0.533 4.705 4.170 0.004 0.000 0.307 190 I C 1.162 177.548 176.117 0.448 0.000 1.033 190 I CA -0.661 60.874 61.300 0.392 0.000 1.071 190 I CB 1.672 39.860 38.000 0.313 0.000 1.255 190 I HN 0.555 nan 8.210 nan 0.000 0.445 191 H N 4.498 123.763 119.070 0.325 0.000 2.372 191 H HA 0.050 4.608 4.556 0.003 0.000 0.301 191 H C 1.451 176.904 175.328 0.209 0.000 1.065 191 H CA 1.946 58.097 56.048 0.172 0.000 1.364 191 H CB 0.507 30.230 29.762 -0.065 0.000 1.406 191 H HN 0.983 nan 8.280 nan 0.000 0.521 192 A N 0.533 123.595 122.820 0.404 0.000 3.021 192 A HA -0.241 4.081 4.320 0.004 0.000 0.257 192 A C 0.616 178.415 177.584 0.358 0.000 1.277 192 A CA 1.603 53.853 52.037 0.355 0.000 1.012 192 A CB -2.062 17.167 19.000 0.383 0.000 1.147 192 A HN 0.585 nan 8.150 nan 0.000 0.861 193 D N -2.355 118.336 120.400 0.486 0.000 3.285 193 D HA 0.286 4.929 4.640 0.004 0.000 0.314 193 D C -0.367 176.159 176.300 0.377 0.000 1.601 193 D CA -0.248 54.016 54.000 0.439 0.000 0.772 193 D CB -0.153 40.802 40.800 0.258 0.000 1.312 193 D HN 0.442 nan 8.370 nan 0.000 0.550 194 L N 1.763 123.011 121.223 0.042 0.000 2.423 194 L HA 0.460 4.802 4.340 0.004 0.000 0.249 194 L C -0.859 175.982 176.870 -0.048 0.000 1.276 194 L CA 0.034 54.733 54.840 -0.235 0.000 1.199 194 L CB -0.893 40.916 42.059 -0.418 0.000 1.407 194 L HN -0.028 nan 8.230 nan 0.000 0.410 195 F N 0.200 120.110 119.950 -0.068 0.000 2.368 195 F HA 0.191 4.721 4.527 0.004 0.000 0.308 195 F C 1.842 177.474 175.800 -0.281 0.000 1.198 195 F CA -0.036 57.818 58.000 -0.243 0.000 1.130 195 F CB 0.565 39.363 39.000 -0.338 0.000 1.300 195 F HN 0.320 nan 8.300 nan 0.000 0.537 196 Q N 0.285 119.770 119.800 -0.526 0.000 2.112 196 Q HA -0.234 4.108 4.340 0.004 0.000 0.206 196 Q C 1.448 177.402 176.000 -0.077 0.000 0.987 196 Q CA 1.835 57.322 55.803 -0.528 0.000 0.858 196 Q CB -0.308 28.156 28.738 -0.456 0.000 0.905 196 Q HN 0.640 nan 8.270 nan 0.000 0.420 197 D N -0.844 119.295 120.400 -0.434 0.000 2.363 197 D HA -0.095 4.547 4.640 0.004 0.000 0.226 197 D C 0.538 176.648 176.300 -0.317 0.000 1.020 197 D CA 0.475 53.944 54.000 -0.884 0.000 0.892 197 D CB -0.121 39.751 40.800 -1.547 0.000 0.900 197 D HN 0.085 nan 8.370 nan 0.000 0.531 198 N N -0.244 118.405 118.700 -0.085 0.000 2.204 198 N HA 0.129 4.872 4.740 0.004 0.000 0.219 198 N C -0.902 174.562 175.510 -0.077 0.000 1.151 198 N CA -0.053 52.946 53.050 -0.086 0.000 0.867 198 N CB 1.819 40.272 38.487 -0.057 0.000 1.043 198 N HN 0.033 nan 8.380 nan 0.000 0.516 199 V N 1.643 121.641 119.914 0.141 0.000 2.577 199 V HA 0.443 4.565 4.120 0.004 0.000 0.303 199 V C -0.787 175.589 176.094 0.469 0.000 1.042 199 V CA -0.821 61.595 62.300 0.193 0.000 0.872 199 V CB 1.715 33.762 31.823 0.374 0.000 0.998 199 V HN -0.122 nan 8.190 nan 0.000 0.423 200 F N 3.999 124.017 119.950 0.114 0.000 2.399 200 F HA 0.718 5.247 4.527 0.004 0.000 0.334 200 F C -0.134 175.657 175.800 -0.014 0.000 1.097 200 F CA -1.697 56.387 58.000 0.139 0.000 1.076 200 F CB 1.226 40.260 39.000 0.056 0.000 1.162 200 F HN 0.282 nan 8.300 nan 0.000 0.495 201 F N 2.059 122.144 119.950 0.226 0.000 2.563 201 F HA 0.571 5.101 4.527 0.005 0.000 0.316 201 F C -0.623 175.208 175.800 0.052 0.000 1.076 201 F CA -0.840 57.228 58.000 0.115 0.000 0.921 201 F CB 1.918 40.954 39.000 0.061 0.000 1.209 201 F HN 0.059 nan 8.300 nan 0.000 0.462 202 L N 2.987 124.344 121.223 0.222 0.000 2.301 202 L HA 0.567 4.909 4.340 0.004 0.000 0.278 202 L C 0.540 177.506 176.870 0.159 0.000 1.022 202 L CA -0.166 54.757 54.840 0.137 0.000 0.854 202 L CB 0.661 42.774 42.059 0.090 0.000 1.226 202 L HN 0.949 nan 8.230 nan 0.000 0.429 203 G N 2.688 111.568 108.800 0.134 0.000 2.536 203 G HA2 -0.296 3.667 3.960 0.004 0.000 0.280 203 G HA3 -0.296 3.667 3.960 0.004 0.000 0.280 203 G C 0.322 175.347 174.900 0.209 0.000 1.152 203 G CA 0.302 45.478 45.100 0.126 0.000 0.970 203 G HN 0.607 nan 8.290 nan 0.000 0.549 204 D N 1.997 122.541 120.400 0.241 0.000 2.340 204 D HA 0.194 4.837 4.640 0.004 0.000 0.217 204 D C 0.274 176.850 176.300 0.459 0.000 1.081 204 D CA 0.337 54.557 54.000 0.366 0.000 0.842 204 D CB 0.370 41.298 40.800 0.213 0.000 0.934 204 D HN 0.385 nan 8.370 nan 0.000 0.511 205 E N 1.248 121.658 120.200 0.350 0.000 2.227 205 E HA 0.213 4.566 4.350 0.004 0.000 0.282 205 E C 0.150 176.818 176.600 0.113 0.000 1.015 205 E CA -0.629 55.903 56.400 0.219 0.000 0.823 205 E CB 2.192 31.954 29.700 0.104 0.000 1.081 205 E HN 0.172 nan 8.360 nan 0.000 0.396 206 L N 2.596 123.689 121.223 -0.218 0.000 2.462 206 L HA -0.020 4.322 4.340 0.004 0.000 0.272 206 L C 0.928 177.615 176.870 -0.305 0.000 1.166 206 L CA 0.332 54.712 54.840 -0.767 0.000 0.880 206 L CB 0.482 42.082 42.059 -0.764 0.000 1.142 206 L HN 0.561 nan 8.230 nan 0.000 0.473 207 S N 2.243 117.812 115.700 -0.218 0.000 2.526 207 S HA 0.501 4.974 4.470 0.004 0.000 0.220 207 S C 0.424 175.018 174.600 -0.011 0.000 1.017 207 S CA 0.131 58.306 58.200 -0.042 0.000 0.930 207 S CB 0.621 63.852 63.200 0.052 0.000 0.856 207 S HN 0.908 nan 8.310 nan 0.000 0.497 208 G N 0.559 109.332 108.800 -0.045 0.000 2.519 208 G HA2 0.494 4.456 3.960 0.004 0.000 0.292 208 G HA3 0.494 4.456 3.960 0.004 0.000 0.292 208 G C -2.012 172.819 174.900 -0.117 0.000 1.507 208 G CA -1.020 44.047 45.100 -0.054 0.000 0.806 208 G HN 0.247 nan 8.290 nan 0.000 0.523 209 L N 1.201 122.384 121.223 -0.067 0.000 2.307 209 L HA 0.755 5.097 4.340 0.004 0.000 0.284 209 L C 0.293 177.176 176.870 0.021 0.000 1.023 209 L CA -0.952 53.853 54.840 -0.058 0.000 0.810 209 L CB 1.601 43.693 42.059 0.054 0.000 1.231 209 L HN 0.723 nan 8.230 nan 0.000 0.423 210 I N -1.809 118.681 120.570 -0.132 0.000 3.108 210 I HA 0.640 4.812 4.170 0.004 0.000 0.312 210 I C -1.159 174.929 176.117 -0.048 0.000 1.095 210 I CA -0.726 60.528 61.300 -0.076 0.000 1.000 210 I CB 2.142 39.932 38.000 -0.351 0.000 1.229 210 I HN 0.459 nan 8.210 nan 0.000 0.454 211 D N 2.076 122.455 120.400 -0.036 0.000 3.357 211 D HA -0.211 4.432 4.640 0.004 0.000 0.238 211 D C -0.543 175.495 176.300 -0.437 0.000 1.126 211 D CA 1.029 54.922 54.000 -0.179 0.000 0.984 211 D CB -1.166 39.643 40.800 0.015 0.000 0.925 211 D HN 0.574 nan 8.370 nan 0.000 0.414 212 F N 0.113 119.620 119.950 -0.738 0.000 2.663 212 F HA 0.119 4.649 4.527 0.004 0.000 0.299 212 F C 1.344 176.671 175.800 -0.789 0.000 1.143 212 F CA -0.340 57.245 58.000 -0.691 0.000 1.387 212 F CB 0.071 38.829 39.000 -0.404 0.000 1.019 212 F HN 0.238 nan 8.300 nan 0.000 0.523 213 Y N -1.941 118.056 120.300 -0.506 0.000 2.529 213 Y HA 0.039 4.591 4.550 0.005 0.000 0.290 213 Y C 1.074 176.355 175.900 -1.032 0.000 1.177 213 Y CA -0.003 57.352 58.100 -1.241 0.000 1.305 213 Y CB -0.897 37.101 38.460 -0.769 0.000 1.047 213 Y HN 0.113 nan 8.280 nan 0.000 0.522 214 F N -0.707 119.123 119.950 -0.199 0.000 2.653 214 F HA 0.463 4.992 4.527 0.003 0.000 0.304 214 F C 1.364 177.292 175.800 0.212 0.000 1.092 214 F CA -0.673 57.369 58.000 0.070 0.000 1.279 214 F CB -0.227 38.838 39.000 0.109 0.000 1.044 214 F HN -0.141 nan 8.300 nan 0.000 0.564 215 A N 0.534 123.600 122.820 0.410 0.000 2.466 215 A HA 0.482 4.805 4.320 0.004 0.000 0.238 215 A C 0.240 178.195 177.584 0.620 0.000 1.074 215 A CA 0.169 52.536 52.037 0.551 0.000 0.774 215 A CB -0.249 19.151 19.000 0.666 0.000 1.015 215 A HN 0.623 nan 8.150 nan 0.000 0.498 216 C N -0.052 119.531 119.300 0.471 0.000 3.176 216 C HA 0.472 4.934 4.460 0.004 0.000 0.343 216 C C -0.927 174.205 174.990 0.237 0.000 1.332 216 C CA -1.414 57.702 59.018 0.163 0.000 1.200 216 C CB 0.641 28.447 27.740 0.111 0.000 1.440 216 C HN 0.814 nan 8.230 nan 0.000 0.458 217 N N 2.233 120.998 118.700 0.110 0.000 2.422 217 N HA 0.580 5.323 4.740 0.004 0.000 0.264 217 N C -0.840 174.729 175.510 0.100 0.000 1.063 217 N CA 0.604 53.733 53.050 0.131 0.000 0.959 217 N CB 1.105 39.639 38.487 0.078 0.000 1.087 217 N HN 0.823 nan 8.380 nan 0.000 0.483 218 D N 0.706 121.180 120.400 0.124 0.000 2.792 218 D HA 0.264 4.907 4.640 0.004 0.000 0.335 218 D C -0.887 175.481 176.300 0.113 0.000 1.353 218 D CA -0.536 53.535 54.000 0.119 0.000 0.839 218 D CB 0.984 41.891 40.800 0.178 0.000 1.396 218 D HN 0.141 nan 8.370 nan 0.000 0.479 219 L N 2.422 123.722 121.223 0.128 0.000 2.455 219 L HA 0.200 4.542 4.340 0.004 0.000 0.272 219 L C 1.888 178.817 176.870 0.098 0.000 1.174 219 L CA -0.294 54.601 54.840 0.090 0.000 0.869 219 L CB 0.419 42.518 42.059 0.067 0.000 1.130 219 L HN 0.407 nan 8.230 nan 0.000 0.474 220 L N 3.050 124.264 121.223 -0.015 0.000 2.046 220 L HA -0.208 4.134 4.340 0.004 0.000 0.208 220 L C 2.600 179.474 176.870 0.008 0.000 1.077 220 L CA 1.502 56.251 54.840 -0.153 0.000 0.747 220 L CB -0.514 41.446 42.059 -0.166 0.000 0.896 220 L HN 0.880 nan 8.230 nan 0.000 0.432 221 A N -1.022 121.812 122.820 0.023 0.000 2.067 221 A HA -0.244 4.079 4.320 0.004 0.000 0.219 221 A C 2.148 179.769 177.584 0.062 0.000 1.158 221 A CA 0.967 52.998 52.037 -0.010 0.000 0.661 221 A CB -0.711 18.272 19.000 -0.028 0.000 0.801 221 A HN 0.490 nan 8.150 nan 0.000 0.452 222 Y N 0.758 121.078 120.300 0.033 0.000 2.242 222 Y HA -0.183 4.369 4.550 0.003 0.000 0.291 222 Y C 1.922 177.918 175.900 0.160 0.000 1.137 222 Y CA 1.847 60.028 58.100 0.136 0.000 1.181 222 Y CB -0.228 38.383 38.460 0.252 0.000 0.989 222 Y HN 0.378 nan 8.280 nan 0.000 0.527 223 D N -0.601 119.857 120.400 0.097 0.000 2.117 223 D HA -0.164 4.478 4.640 0.004 0.000 0.197 223 D C 2.261 178.570 176.300 0.015 0.000 0.987 223 D CA 1.446 55.501 54.000 0.092 0.000 0.829 223 D CB -0.175 40.829 40.800 0.341 0.000 0.961 223 D HN 0.257 nan 8.370 nan 0.000 0.460 224 V N 0.670 120.574 119.914 -0.017 0.000 2.332 224 V HA -0.262 3.860 4.120 0.004 0.000 0.248 224 V C 2.619 178.632 176.094 -0.135 0.000 1.055 224 V CA 2.049 64.257 62.300 -0.152 0.000 1.038 224 V CB -0.884 30.736 31.823 -0.339 0.000 0.651 224 V HN 0.344 nan 8.190 nan 0.000 0.450 225 S N -0.071 115.552 115.700 -0.129 0.000 2.402 225 S HA -0.138 4.335 4.470 0.004 0.000 0.229 225 S C 1.940 176.481 174.600 -0.099 0.000 1.021 225 S CA 1.559 59.681 58.200 -0.130 0.000 0.974 225 S CB -0.631 62.522 63.200 -0.079 0.000 0.800 225 S HN 0.545 nan 8.310 nan 0.000 0.484 226 I N 1.084 121.563 120.570 -0.151 0.000 2.226 226 I HA -0.173 4.000 4.170 0.004 0.000 0.245 226 I C 2.507 178.552 176.117 -0.119 0.000 1.100 226 I CA 1.025 62.273 61.300 -0.088 0.000 1.374 226 I CB -0.547 37.410 38.000 -0.072 0.000 1.057 226 I HN 0.416 nan 8.210 nan 0.000 0.413 227 C N -0.038 119.222 119.300 -0.067 0.000 2.450 227 C HA -0.076 4.386 4.460 0.004 0.000 0.279 227 C C 2.628 177.702 174.990 0.140 0.000 1.335 227 C CA 0.094 59.144 59.018 0.053 0.000 1.749 227 C CB -0.775 26.954 27.740 -0.019 0.000 1.963 227 C HN 0.437 nan 8.230 nan 0.000 0.501 228 L N 1.698 122.960 121.223 0.066 0.000 2.017 228 L HA -0.111 4.231 4.340 0.004 0.000 0.208 228 L C 1.991 179.069 176.870 0.347 0.000 1.073 228 L CA 1.834 56.757 54.840 0.139 0.000 0.745 228 L CB -1.206 40.839 42.059 -0.023 0.000 0.894 228 L HN 0.374 nan 8.230 nan 0.000 0.432 229 N N -1.200 117.687 118.700 0.311 0.000 2.166 229 N HA -0.150 4.592 4.740 0.004 0.000 0.186 229 N C 1.725 177.365 175.510 0.216 0.000 1.019 229 N CA 1.226 54.502 53.050 0.376 0.000 0.856 229 N CB -0.158 38.535 38.487 0.343 0.000 0.993 229 N HN 0.448 nan 8.380 nan 0.000 0.426 230 A N -0.747 122.059 122.820 -0.022 0.000 1.935 230 A HA -0.008 4.314 4.320 0.004 0.000 0.214 230 A C 1.244 178.716 177.584 -0.186 0.000 1.178 230 A CA 0.759 52.616 52.037 -0.299 0.000 0.640 230 A CB -0.428 17.944 19.000 -1.047 0.000 0.825 230 A HN 0.421 nan 8.150 nan 0.000 0.447 231 W N -2.397 118.895 121.300 -0.013 0.000 2.901 231 W HA 0.202 4.865 4.660 0.005 0.000 0.281 231 W C 1.405 177.928 176.519 0.007 0.000 1.167 231 W CA -0.004 57.346 57.345 0.009 0.000 1.506 231 W CB 0.149 29.600 29.460 -0.016 0.000 0.985 231 W HN 0.223 nan 8.180 nan 0.000 0.590 232 C N -0.232 119.202 119.300 0.224 0.000 2.884 232 C HA 0.371 4.834 4.460 0.004 0.000 0.287 232 C C -0.006 174.774 174.990 -0.351 0.000 1.310 232 C CA -0.329 58.651 59.018 -0.063 0.000 1.725 232 C CB -1.882 25.800 27.740 -0.096 0.000 2.060 232 C HN -0.127 nan 8.230 nan 0.000 0.618 233 F N 1.468 121.364 119.950 -0.089 0.000 2.508 233 F HA 0.430 4.959 4.527 0.004 0.000 0.325 233 F C 0.591 176.319 175.800 -0.119 0.000 1.090 233 F CA -0.572 57.349 58.000 -0.131 0.000 0.945 233 F CB 0.937 39.872 39.000 -0.109 0.000 1.156 233 F HN -0.033 nan 8.300 nan 0.000 0.463 234 E N 1.760 121.982 120.200 0.038 0.000 2.369 234 E HA 0.122 4.474 4.350 0.004 0.000 0.255 234 E C 0.720 177.333 176.600 0.023 0.000 1.172 234 E CA -0.154 56.251 56.400 0.009 0.000 0.932 234 E CB 0.669 30.353 29.700 -0.027 0.000 1.040 234 E HN 0.580 nan 8.360 nan 0.000 0.454 235 K N 0.660 121.062 120.400 0.003 0.000 2.209 235 K HA -0.143 4.179 4.320 0.004 0.000 0.204 235 K C 1.052 177.647 176.600 -0.009 0.000 1.048 235 K CA 1.356 57.641 56.287 -0.003 0.000 0.940 235 K CB 0.082 32.581 32.500 -0.001 0.000 0.729 235 K HN 0.418 nan 8.250 nan 0.000 0.451 236 D N -0.887 119.509 120.400 -0.006 0.000 2.349 236 D HA -0.024 4.619 4.640 0.004 0.000 0.224 236 D C 1.093 177.387 176.300 -0.009 0.000 1.029 236 D CA 0.951 54.946 54.000 -0.009 0.000 0.879 236 D CB 0.276 41.072 40.800 -0.007 0.000 0.906 236 D HN 0.284 nan 8.370 nan 0.000 0.528 237 G N -0.334 108.466 108.800 -0.000 0.000 2.194 237 G HA2 -0.172 3.790 3.960 0.004 0.000 0.236 237 G HA3 -0.172 3.790 3.960 0.004 0.000 0.236 237 G C 0.513 175.468 174.900 0.092 0.000 0.987 237 G CA 0.154 45.260 45.100 0.010 0.000 0.635 237 G HN 0.831 nan 8.290 nan 0.000 0.520 238 A N 0.124 122.964 122.820 0.032 0.000 2.488 238 A HA 0.542 4.864 4.320 0.004 0.000 0.249 238 A C 0.101 177.610 177.584 -0.125 0.000 1.083 238 A CA -0.005 52.011 52.037 -0.034 0.000 0.768 238 A CB 0.125 19.093 19.000 -0.053 0.000 1.017 238 A HN 1.373 nan 8.150 nan 0.000 0.496 239 Y N 3.288 123.290 120.300 -0.497 0.000 2.526 239 Y HA 0.183 4.735 4.550 0.003 0.000 0.330 239 Y C 0.427 176.057 175.900 -0.451 0.000 1.156 239 Y CA 0.094 57.638 58.100 -0.927 0.000 1.419 239 Y CB 0.490 38.094 38.460 -1.427 0.000 1.250 239 Y HN 0.696 nan 8.280 nan 0.000 0.540 240 N N 5.647 123.643 118.700 -1.173 0.000 2.546 240 N HA 0.130 4.873 4.740 0.004 0.000 0.238 240 N C 0.130 175.147 175.510 -0.821 0.000 0.984 240 N CA -0.158 52.467 53.050 -0.708 0.000 0.935 240 N CB 1.022 39.257 38.487 -0.419 0.000 1.122 240 N HN 0.619 nan 8.380 nan 0.000 0.510 241 V N 2.641 122.300 119.914 -0.425 0.000 2.626 241 V HA -0.165 3.958 4.120 0.004 0.000 0.252 241 V C 1.974 178.023 176.094 -0.075 0.000 1.067 241 V CA 1.752 63.995 62.300 -0.094 0.000 1.081 241 V CB -0.709 31.183 31.823 0.115 0.000 0.686 241 V HN 0.615 nan 8.190 nan 0.000 0.468 242 T N -0.317 114.171 114.554 -0.110 0.000 2.777 242 T HA -0.180 4.172 4.350 0.004 0.000 0.266 242 T C 1.940 176.596 174.700 -0.073 0.000 1.040 242 T CA 1.387 63.445 62.100 -0.069 0.000 1.141 242 T CB -0.156 68.672 68.868 -0.065 0.000 0.868 242 T HN 0.483 nan 8.240 nan 0.000 0.444 243 K N 0.503 120.828 120.400 -0.126 0.000 2.103 243 K HA 0.045 4.368 4.320 0.004 0.000 0.204 243 K C 2.670 179.231 176.600 -0.065 0.000 1.052 243 K CA 0.970 57.204 56.287 -0.087 0.000 0.945 243 K CB -0.388 32.056 32.500 -0.094 0.000 0.722 243 K HN 0.351 nan 8.250 nan 0.000 0.443 244 G N 2.036 110.775 108.800 -0.101 0.000 2.421 244 G HA2 -0.304 3.659 3.960 0.004 0.000 0.216 244 G HA3 -0.304 3.659 3.960 0.004 0.000 0.216 244 G C 1.418 176.367 174.900 0.082 0.000 1.171 244 G CA 0.867 46.002 45.100 0.059 0.000 0.775 244 G HN 0.224 nan 8.290 nan 0.000 0.543 245 K N 0.610 121.055 120.400 0.074 0.000 2.044 245 K HA -0.112 4.210 4.320 0.004 0.000 0.210 245 K C 2.773 179.393 176.600 0.032 0.000 1.049 245 K CA 1.600 57.924 56.287 0.061 0.000 0.927 245 K CB -0.400 32.128 32.500 0.046 0.000 0.713 245 K HN 0.213 nan 8.250 nan 0.000 0.443 246 A N 1.349 124.173 122.820 0.007 0.000 1.865 246 A HA -0.187 4.135 4.320 0.004 0.000 0.217 246 A C 2.124 179.703 177.584 -0.007 0.000 1.191 246 A CA 1.680 53.713 52.037 -0.007 0.000 0.623 246 A CB -0.806 18.179 19.000 -0.024 0.000 0.826 246 A HN 0.429 nan 8.150 nan 0.000 0.444 247 L N -0.179 121.034 121.223 -0.016 0.000 1.989 247 L HA -0.166 4.177 4.340 0.004 0.000 0.211 247 L C 2.395 179.276 176.870 0.018 0.000 1.071 247 L CA 1.980 56.800 54.840 -0.033 0.000 0.749 247 L CB -0.445 41.586 42.059 -0.047 0.000 0.890 247 L HN 0.431 nan 8.230 nan 0.000 0.431 248 L N -0.921 120.321 121.223 0.032 0.000 2.056 248 L HA -0.180 4.162 4.340 0.004 0.000 0.207 248 L C 2.553 179.481 176.870 0.096 0.000 1.078 248 L CA 1.471 56.345 54.840 0.058 0.000 0.749 248 L CB -0.703 41.387 42.059 0.052 0.000 0.901 248 L HN 0.363 nan 8.230 nan 0.000 0.433 249 E N 0.184 120.424 120.200 0.066 0.000 2.072 249 E HA -0.160 4.193 4.350 0.004 0.000 0.191 249 E C 2.230 178.861 176.600 0.051 0.000 0.985 249 E CA 1.023 57.457 56.400 0.057 0.000 0.801 249 E CB -0.297 29.424 29.700 0.035 0.000 0.750 249 E HN 0.552 nan 8.360 nan 0.000 0.452 250 G N 0.707 109.529 108.800 0.037 0.000 2.459 250 G HA2 -0.327 3.635 3.960 0.004 0.000 0.217 250 G HA3 -0.327 3.635 3.960 0.004 0.000 0.217 250 G C 1.409 176.324 174.900 0.025 0.000 1.183 250 G CA 1.045 46.153 45.100 0.014 0.000 0.776 250 G HN 0.288 nan 8.290 nan 0.000 0.552 251 Y N 1.076 121.348 120.300 -0.048 0.000 2.128 251 Y HA -0.180 4.373 4.550 0.005 0.000 0.284 251 Y C 3.195 179.089 175.900 -0.010 0.000 1.154 251 Y CA 2.254 60.330 58.100 -0.039 0.000 1.149 251 Y CB -0.002 38.439 38.460 -0.032 0.000 0.976 251 Y HN 0.159 nan 8.280 nan 0.000 0.505 252 Q N -0.222 119.706 119.800 0.214 0.000 2.170 252 Q HA -0.180 4.162 4.340 0.004 0.000 0.203 252 Q C 2.458 178.476 176.000 0.030 0.000 0.976 252 Q CA 1.642 57.525 55.803 0.135 0.000 0.858 252 Q CB -0.705 28.103 28.738 0.118 0.000 0.907 252 Q HN 0.649 nan 8.270 nan 0.000 0.433 253 S N -0.688 115.014 115.700 0.003 0.000 2.469 253 S HA -0.061 4.412 4.470 0.004 0.000 0.238 253 S C 1.835 176.403 174.600 -0.053 0.000 0.998 253 S CA 1.125 59.313 58.200 -0.020 0.000 0.957 253 S CB -0.018 63.170 63.200 -0.020 0.000 0.764 253 S HN 0.129 nan 8.310 nan 0.000 0.514 254 V N 0.112 119.961 119.914 -0.107 0.000 2.996 254 V HA 0.399 4.521 4.120 0.004 0.000 0.235 254 V C 1.126 177.133 176.094 -0.146 0.000 1.205 254 V CA 0.344 62.560 62.300 -0.141 0.000 1.225 254 V CB -0.041 31.659 31.823 -0.206 0.000 0.995 254 V HN 0.422 nan 8.190 nan 0.000 0.484 255 R N 1.411 121.781 120.500 -0.216 0.000 2.545 255 R HA 0.345 4.687 4.340 0.004 0.000 0.289 255 R C -3.011 173.309 176.300 0.033 0.000 1.327 255 R CA -1.809 54.219 56.100 -0.120 0.000 1.040 255 R CB 1.959 32.142 30.300 -0.195 0.000 1.176 255 R HN 0.188 nan 8.270 nan 0.000 0.518 256 P HA -0.032 nan 4.420 nan 0.000 0.264 256 P C -0.640 176.756 177.300 0.159 0.000 1.183 256 P CA 0.241 63.407 63.100 0.110 0.000 0.763 256 P CB 0.615 32.355 31.700 0.066 0.000 0.807 257 L N 2.176 123.502 121.223 0.171 0.000 2.334 257 L HA 0.290 4.632 4.340 0.004 0.000 0.277 257 L C 1.116 178.036 176.870 0.083 0.000 1.075 257 L CA -0.389 54.534 54.840 0.138 0.000 0.804 257 L CB 0.877 42.996 42.059 0.102 0.000 1.174 257 L HN 0.424 nan 8.230 nan 0.000 0.438 258 S N 0.614 116.352 115.700 0.064 0.000 2.624 258 S HA 0.104 4.576 4.470 0.004 0.000 0.263 258 S C 0.865 175.484 174.600 0.033 0.000 1.287 258 S CA -0.563 57.663 58.200 0.043 0.000 0.990 258 S CB 1.232 64.452 63.200 0.032 0.000 0.950 258 S HN 0.665 nan 8.310 nan 0.000 0.561 259 E N 1.068 121.283 120.200 0.025 0.000 2.085 259 E HA -0.114 4.238 4.350 0.004 0.000 0.194 259 E C 2.200 178.807 176.600 0.011 0.000 0.994 259 E CA 1.757 58.169 56.400 0.019 0.000 0.801 259 E CB -0.762 28.947 29.700 0.014 0.000 0.743 259 E HN 0.789 nan 8.360 nan 0.000 0.453 260 A N 0.445 123.269 122.820 0.006 0.000 1.933 260 A HA -0.223 4.099 4.320 0.004 0.000 0.218 260 A C 1.986 179.563 177.584 -0.011 0.000 1.175 260 A CA 1.703 53.737 52.037 -0.006 0.000 0.628 260 A CB -0.466 18.528 19.000 -0.010 0.000 0.814 260 A HN 0.262 nan 8.150 nan 0.000 0.444 261 E N -0.211 119.988 120.200 -0.002 0.000 2.072 261 E HA -0.120 4.232 4.350 0.004 0.000 0.191 261 E C 1.967 178.566 176.600 -0.002 0.000 0.985 261 E CA 1.117 57.513 56.400 -0.008 0.000 0.801 261 E CB -0.262 29.443 29.700 0.007 0.000 0.750 261 E HN 0.623 nan 8.360 nan 0.000 0.452 262 L N 0.783 122.015 121.223 0.015 0.000 2.056 262 L HA -0.181 4.162 4.340 0.004 0.000 0.207 262 L C 2.638 179.531 176.870 0.039 0.000 1.078 262 L CA 1.163 56.023 54.840 0.034 0.000 0.749 262 L CB -0.352 41.732 42.059 0.042 0.000 0.901 262 L HN 0.169 nan 8.230 nan 0.000 0.433 263 E N 0.526 120.737 120.200 0.018 0.000 2.118 263 E HA -0.241 4.111 4.350 0.004 0.000 0.195 263 E C 2.094 178.698 176.600 0.006 0.000 0.992 263 E CA 1.184 57.589 56.400 0.009 0.000 0.804 263 E CB 0.019 29.718 29.700 -0.002 0.000 0.741 263 E HN 0.468 nan 8.360 nan 0.000 0.458 264 A N 0.379 123.193 122.820 -0.010 0.000 2.167 264 A HA -0.052 4.270 4.320 0.004 0.000 0.214 264 A C 1.898 179.479 177.584 -0.005 0.000 1.151 264 A CA 0.311 52.327 52.037 -0.036 0.000 0.735 264 A CB -0.240 18.706 19.000 -0.090 0.000 0.802 264 A HN 0.279 nan 8.150 nan 0.000 0.467 265 L N 0.298 121.547 121.223 0.043 0.000 2.042 265 L HA -0.058 4.284 4.340 0.004 0.000 0.210 265 L C -0.599 176.351 176.870 0.132 0.000 1.076 265 L CA 2.074 56.956 54.840 0.071 0.000 0.749 265 L CB -1.448 40.678 42.059 0.111 0.000 0.893 265 L HN 0.162 nan 8.230 nan 0.000 0.432 266 P HA -0.188 nan 4.420 nan 0.000 0.215 266 P C 2.034 179.410 177.300 0.127 0.000 1.157 266 P CA 1.182 64.403 63.100 0.202 0.000 0.868 266 P CB -0.011 31.740 31.700 0.084 0.000 0.788 267 L N -1.131 120.153 121.223 0.102 0.000 2.046 267 L HA -0.130 4.212 4.340 0.004 0.000 0.208 267 L C 2.241 179.241 176.870 0.217 0.000 1.077 267 L CA 1.692 56.619 54.840 0.146 0.000 0.747 267 L CB -1.159 40.951 42.059 0.086 0.000 0.896 267 L HN -0.138 nan 8.230 nan 0.000 0.432 268 L N -1.476 119.812 121.223 0.109 0.000 2.083 268 L HA -0.188 4.155 4.340 0.004 0.000 0.209 268 L C 2.420 179.494 176.870 0.339 0.000 1.083 268 L CA 1.264 56.257 54.840 0.256 0.000 0.752 268 L CB -0.637 41.500 42.059 0.131 0.000 0.899 268 L HN 0.202 nan 8.230 nan 0.000 0.433 269 S N -0.564 115.171 115.700 0.059 0.000 2.406 269 S HA -0.090 4.383 4.470 0.004 0.000 0.228 269 S C 2.030 176.574 174.600 -0.094 0.000 1.020 269 S CA 0.837 58.909 58.200 -0.212 0.000 0.965 269 S CB -0.110 62.594 63.200 -0.826 0.000 0.798 269 S HN 0.356 nan 8.310 nan 0.000 0.488 270 R N 0.832 121.383 120.500 0.085 0.000 2.075 270 R HA -0.025 4.318 4.340 0.004 0.000 0.232 270 R C 2.679 179.035 176.300 0.093 0.000 1.126 270 R CA 1.247 57.444 56.100 0.161 0.000 0.963 270 R CB -0.792 29.615 30.300 0.179 0.000 0.858 270 R HN 0.454 nan 8.270 nan 0.000 0.435 271 G N 0.648 109.587 108.800 0.232 0.000 2.459 271 G HA2 -0.320 3.642 3.960 0.004 0.000 0.217 271 G HA3 -0.320 3.642 3.960 0.004 0.000 0.217 271 G C 1.522 176.365 174.900 -0.095 0.000 1.183 271 G CA 1.182 46.289 45.100 0.011 0.000 0.776 271 G HN 0.465 nan 8.290 nan 0.000 0.552 272 S N 1.260 117.162 115.700 0.336 0.000 2.402 272 S HA 0.156 4.628 4.470 0.004 0.000 0.229 272 S C 2.595 177.308 174.600 0.189 0.000 1.021 272 S CA 1.450 59.789 58.200 0.232 0.000 0.974 272 S CB -0.450 62.799 63.200 0.082 0.000 0.800 272 S HN 0.615 nan 8.310 nan 0.000 0.484 273 A N 1.960 124.918 122.820 0.230 0.000 1.902 273 A HA 0.067 4.390 4.320 0.004 0.000 0.217 273 A C 2.222 179.908 177.584 0.169 0.000 1.181 273 A CA 1.556 53.817 52.037 0.373 0.000 0.623 273 A CB -0.881 18.332 19.000 0.356 0.000 0.818 273 A HN 0.512 nan 8.150 nan 0.000 0.443 274 L N -0.158 120.991 121.223 -0.123 0.000 2.083 274 L HA -0.127 4.215 4.340 0.004 0.000 0.209 274 L C 2.454 179.098 176.870 -0.378 0.000 1.083 274 L CA 2.148 56.815 54.840 -0.289 0.000 0.752 274 L CB -0.544 41.173 42.059 -0.569 0.000 0.899 274 L HN 0.432 nan 8.230 nan 0.000 0.433 275 R N -0.691 119.421 120.500 -0.647 0.000 2.083 275 R HA -0.224 4.118 4.340 0.004 0.000 0.237 275 R C 2.194 178.199 176.300 -0.491 0.000 1.137 275 R CA 2.279 58.009 56.100 -0.617 0.000 0.951 275 R CB -0.693 29.340 30.300 -0.445 0.000 0.851 275 R HN 0.423 nan 8.270 nan 0.000 0.434 276 F N -0.162 119.669 119.950 -0.198 0.000 2.206 276 F HA -0.062 4.467 4.527 0.003 0.000 0.298 276 F C 2.180 177.827 175.800 -0.256 0.000 1.090 276 F CA 0.755 58.526 58.000 -0.381 0.000 1.323 276 F CB -0.924 37.517 39.000 -0.932 0.000 1.028 276 F HN 0.016 nan 8.300 nan 0.000 0.492 277 F N 0.954 120.865 119.950 -0.064 0.000 2.091 277 F HA -0.252 4.277 4.527 0.004 0.000 0.299 277 F C 1.934 177.739 175.800 0.008 0.000 1.103 277 F CA 1.760 59.769 58.000 0.015 0.000 1.228 277 F CB -0.615 38.386 39.000 0.002 0.000 0.984 277 F HN -0.098 nan 8.300 nan 0.000 0.477 278 L N -0.123 121.059 121.223 -0.070 0.000 2.093 278 L HA -0.177 4.165 4.340 0.004 0.000 0.208 278 L C 2.597 179.444 176.870 -0.037 0.000 1.085 278 L CA 1.734 56.531 54.840 -0.072 0.000 0.755 278 L CB -1.151 40.958 42.059 0.083 0.000 0.904 278 L HN 0.359 nan 8.230 nan 0.000 0.435 279 T N -2.853 111.685 114.554 -0.028 0.000 2.812 279 T HA -0.153 4.199 4.350 0.004 0.000 0.264 279 T C 2.010 176.754 174.700 0.073 0.000 1.042 279 T CA 0.602 62.734 62.100 0.053 0.000 1.140 279 T CB -0.262 68.629 68.868 0.038 0.000 0.870 279 T HN 0.167 nan 8.240 nan 0.000 0.445 280 R N 0.408 120.908 120.500 -0.000 0.000 2.091 280 R HA 0.037 4.379 4.340 0.004 0.000 0.238 280 R C 2.414 178.715 176.300 0.002 0.000 1.136 280 R CA 1.358 57.466 56.100 0.013 0.000 0.959 280 R CB -0.711 29.587 30.300 -0.002 0.000 0.856 280 R HN 0.288 nan 8.270 nan 0.000 0.437 281 L N -0.257 120.855 121.223 -0.185 0.000 2.017 281 L HA -0.215 4.127 4.340 0.004 0.000 0.208 281 L C 2.029 178.932 176.870 0.055 0.000 1.073 281 L CA 1.783 56.507 54.840 -0.194 0.000 0.745 281 L CB -0.767 41.011 42.059 -0.468 0.000 0.894 281 L HN 0.155 nan 8.230 nan 0.000 0.432 282 Y N 0.446 120.734 120.300 -0.021 0.000 2.181 282 Y HA -0.242 4.310 4.550 0.004 0.000 0.288 282 Y C 2.259 178.195 175.900 0.060 0.000 1.146 282 Y CA 2.072 60.190 58.100 0.029 0.000 1.164 282 Y CB -0.364 38.114 38.460 0.029 0.000 0.982 282 Y HN 0.336 nan 8.280 nan 0.000 0.515 283 D N -0.476 119.979 120.400 0.091 0.000 2.144 283 D HA -0.251 4.391 4.640 0.004 0.000 0.199 283 D C 2.015 178.322 176.300 0.013 0.000 0.984 283 D CA 1.290 55.298 54.000 0.013 0.000 0.834 283 D CB -0.851 40.001 40.800 0.086 0.000 0.955 283 D HN 0.586 nan 8.370 nan 0.000 0.465 284 W N 1.511 122.750 121.300 -0.102 0.000 2.381 284 W HA -0.086 4.577 4.660 0.004 0.000 0.301 284 W C 1.699 178.153 176.519 -0.108 0.000 1.205 284 W CA 0.708 58.001 57.345 -0.087 0.000 1.285 284 W CB -0.417 29.004 29.460 -0.064 0.000 1.133 284 W HN -0.021 nan 8.180 nan 0.000 0.521 285 L N 0.047 121.385 121.223 0.191 0.000 2.291 285 L HA -0.125 4.218 4.340 0.004 0.000 0.214 285 L C 2.354 179.155 176.870 -0.114 0.000 1.120 285 L CA 1.532 56.412 54.840 0.067 0.000 0.799 285 L CB -0.905 41.174 42.059 0.034 0.000 0.925 285 L HN -0.109 nan 8.230 nan 0.000 0.446 286 T N -1.261 113.156 114.554 -0.229 0.000 3.040 286 T HA 0.032 4.384 4.350 0.004 0.000 0.250 286 T C 0.829 175.408 174.700 -0.202 0.000 1.058 286 T CA 0.054 61.973 62.100 -0.301 0.000 0.988 286 T CB -0.096 68.393 68.868 -0.631 0.000 0.993 286 T HN 0.345 nan 8.240 nan 0.000 0.519 287 T N 2.813 117.257 114.554 -0.185 0.000 2.794 287 T HA 0.467 4.819 4.350 0.004 0.000 0.296 287 T C -2.529 172.076 174.700 -0.158 0.000 0.949 287 T CA -1.574 60.427 62.100 -0.165 0.000 1.101 287 T CB 0.759 69.511 68.868 -0.194 0.000 0.905 287 T HN 0.070 nan 8.240 nan 0.000 0.516 288 P HA 0.174 nan 4.420 nan 0.000 0.264 288 P C -0.073 177.161 177.300 -0.110 0.000 1.179 288 P CA -0.310 62.731 63.100 -0.099 0.000 0.763 288 P CB 0.094 31.749 31.700 -0.076 0.000 0.806 289 A N 2.883 125.648 122.820 -0.092 0.000 2.505 289 A HA 0.424 4.746 4.320 0.004 0.000 0.271 289 A C 1.222 178.758 177.584 -0.079 0.000 1.112 289 A CA 0.560 52.544 52.037 -0.088 0.000 0.781 289 A CB -1.455 17.507 19.000 -0.062 0.000 1.059 289 A HN 0.996 nan 8.150 nan 0.000 0.508 290 G N 1.251 109.996 108.800 -0.093 0.000 2.799 290 G HA2 0.368 4.330 3.960 0.004 0.000 0.271 290 G HA3 0.368 4.330 3.960 0.004 0.000 0.271 290 G C -0.060 174.794 174.900 -0.077 0.000 1.067 290 G CA 0.111 45.164 45.100 -0.078 0.000 1.251 290 G HN 2.258 nan 8.290 nan 0.000 0.560 291 A N 1.736 124.499 122.820 -0.095 0.000 2.485 291 A HA 0.899 5.222 4.320 0.004 0.000 0.292 291 A C 0.344 177.876 177.584 -0.086 0.000 1.147 291 A CA -0.486 51.501 52.037 -0.084 0.000 0.750 291 A CB 1.700 20.647 19.000 -0.089 0.000 1.331 291 A HN 1.452 nan 8.150 nan 0.000 0.419 292 L N 2.016 123.198 121.223 -0.068 0.000 3.141 292 L HA 0.374 4.717 4.340 0.004 0.000 0.263 292 L C -0.720 176.115 176.870 -0.058 0.000 1.312 292 L CA 0.014 54.817 54.840 -0.062 0.000 1.012 292 L CB -0.020 42.012 42.059 -0.045 0.000 1.408 292 L HN 0.536 nan 8.230 nan 0.000 0.559 293 V N 2.181 122.052 119.914 -0.073 0.000 2.461 293 V HA 0.220 4.343 4.120 0.004 0.000 0.275 293 V C 0.247 176.287 176.094 -0.089 0.000 1.047 293 V CA -0.435 61.824 62.300 -0.068 0.000 0.955 293 V CB 1.862 33.644 31.823 -0.068 0.000 0.988 293 V HN 0.239 nan 8.190 nan 0.000 0.471 294 V N 5.950 125.826 119.914 -0.063 0.000 2.488 294 V HA 0.569 4.691 4.120 0.004 0.000 0.277 294 V C -0.030 176.036 176.094 -0.046 0.000 1.046 294 V CA -0.591 61.671 62.300 -0.062 0.000 0.986 294 V CB 0.727 32.537 31.823 -0.022 0.000 0.989 294 V HN 0.947 nan 8.190 nan 0.000 0.475 295 K N 3.857 124.214 120.400 -0.072 0.000 2.123 295 K HA 0.585 4.907 4.320 0.004 0.000 0.259 295 K C -0.674 176.034 176.600 0.179 0.000 0.960 295 K CA -0.944 55.337 56.287 -0.010 0.000 0.872 295 K CB 1.774 34.178 32.500 -0.159 0.000 1.079 295 K HN 0.626 nan 8.250 nan 0.000 0.440 296 K N 1.496 122.003 120.400 0.178 0.000 2.401 296 K HA -0.028 4.294 4.320 0.004 0.000 0.278 296 K C -0.362 176.410 176.600 0.287 0.000 1.018 296 K CA -0.168 56.229 56.287 0.183 0.000 0.981 296 K CB 0.338 32.895 32.500 0.094 0.000 0.933 296 K HN 0.535 nan 8.250 nan 0.000 0.477 297 D N 4.005 124.528 120.400 0.205 0.000 2.339 297 D HA 0.068 4.711 4.640 0.004 0.000 0.256 297 D C -1.789 174.524 176.300 0.021 0.000 1.214 297 D CA -2.394 51.649 54.000 0.072 0.000 0.877 297 D CB 1.211 42.041 40.800 0.051 0.000 1.111 297 D HN 0.181 nan 8.370 nan 0.000 0.478 298 P HA -0.046 nan 4.420 nan 0.000 0.223 298 P C 1.606 179.015 177.300 0.182 0.000 1.151 298 P CA 0.602 63.693 63.100 -0.015 0.000 0.787 298 P CB 0.228 31.739 31.700 -0.315 0.000 0.788 299 L N -0.150 121.098 121.223 0.041 0.000 2.201 299 L HA -0.148 4.194 4.340 0.004 0.000 0.212 299 L C 2.600 179.487 176.870 0.029 0.000 1.105 299 L CA 1.261 56.136 54.840 0.059 0.000 0.775 299 L CB -0.902 41.139 42.059 -0.029 0.000 0.913 299 L HN 0.090 nan 8.230 nan 0.000 0.440 300 E N 0.349 120.558 120.200 0.015 0.000 2.070 300 E HA -0.278 4.075 4.350 0.004 0.000 0.197 300 E C 2.064 178.511 176.600 -0.254 0.000 1.004 300 E CA 1.860 58.194 56.400 -0.110 0.000 0.805 300 E CB -0.163 29.480 29.700 -0.095 0.000 0.744 300 E HN 0.503 nan 8.360 nan 0.000 0.451 301 Y N -0.218 120.094 120.300 0.020 0.000 2.395 301 Y HA -0.078 4.474 4.550 0.004 0.000 0.293 301 Y C 2.086 177.989 175.900 0.004 0.000 1.123 301 Y CA 0.666 58.791 58.100 0.041 0.000 1.227 301 Y CB -0.023 38.541 38.460 0.173 0.000 1.012 301 Y HN 0.175 nan 8.280 nan 0.000 0.552 302 L N 0.526 121.809 121.223 0.101 0.000 2.083 302 L HA -0.172 4.170 4.340 0.004 0.000 0.209 302 L C 2.157 178.964 176.870 -0.105 0.000 1.083 302 L CA 1.691 56.456 54.840 -0.124 0.000 0.752 302 L CB -0.444 41.508 42.059 -0.178 0.000 0.899 302 L HN 0.037 nan 8.230 nan 0.000 0.433 303 R N -0.503 119.937 120.500 -0.099 0.000 2.075 303 R HA -0.131 4.211 4.340 0.004 0.000 0.232 303 R C 2.251 178.475 176.300 -0.128 0.000 1.126 303 R CA 1.556 57.594 56.100 -0.103 0.000 0.963 303 R CB -0.247 29.987 30.300 -0.110 0.000 0.858 303 R HN 0.394 nan 8.270 nan 0.000 0.435 304 K N 0.755 120.988 120.400 -0.279 0.000 2.057 304 K HA -0.136 4.187 4.320 0.004 0.000 0.207 304 K C 2.145 178.719 176.600 -0.045 0.000 1.049 304 K CA 1.033 57.090 56.287 -0.385 0.000 0.931 304 K CB -0.217 31.868 32.500 -0.693 0.000 0.714 304 K HN 0.115 nan 8.250 nan 0.000 0.440 305 L N 1.300 122.551 121.223 0.046 0.000 2.012 305 L HA -0.240 4.102 4.340 0.004 0.000 0.210 305 L C 2.405 179.314 176.870 0.065 0.000 1.073 305 L CA 1.474 56.385 54.840 0.118 0.000 0.748 305 L CB -0.097 41.950 42.059 -0.020 0.000 0.891 305 L HN 0.105 nan 8.230 nan 0.000 0.431 306 R N -1.139 119.359 120.500 -0.004 0.000 2.091 306 R HA -0.228 4.115 4.340 0.004 0.000 0.238 306 R C 2.241 178.549 176.300 0.012 0.000 1.136 306 R CA 1.921 58.014 56.100 -0.012 0.000 0.959 306 R CB -0.702 29.584 30.300 -0.024 0.000 0.856 306 R HN 0.369 nan 8.270 nan 0.000 0.437 307 F N 1.403 121.302 119.950 -0.086 0.000 2.126 307 F HA -0.254 4.275 4.527 0.004 0.000 0.299 307 F C 2.262 178.002 175.800 -0.100 0.000 1.096 307 F CA 1.679 59.624 58.000 -0.092 0.000 1.255 307 F CB -0.207 38.769 39.000 -0.041 0.000 0.997 307 F HN 0.073 nan 8.300 nan 0.000 0.479 308 H N 0.309 119.394 119.070 0.025 0.000 2.421 308 H HA -0.047 4.512 4.556 0.004 0.000 0.298 308 H C 2.380 177.619 175.328 -0.149 0.000 1.087 308 H CA 1.511 57.534 56.048 -0.042 0.000 1.330 308 H CB -0.478 29.397 29.762 0.188 0.000 1.388 308 H HN 0.339 nan 8.280 nan 0.000 0.526 309 R N 0.252 120.741 120.500 -0.019 0.000 2.159 309 R HA -0.100 4.242 4.340 0.004 0.000 0.237 309 R C 2.216 178.417 176.300 -0.166 0.000 1.131 309 R CA 1.650 57.702 56.100 -0.081 0.000 0.982 309 R CB -0.191 30.059 30.300 -0.084 0.000 0.868 309 R HN 0.428 nan 8.270 nan 0.000 0.453 310 T N -1.626 112.765 114.554 -0.272 0.000 3.088 310 T HA 0.090 4.443 4.350 0.004 0.000 0.259 310 T C 0.919 175.407 174.700 -0.353 0.000 1.122 310 T CA 0.141 62.058 62.100 -0.304 0.000 1.095 310 T CB 0.102 68.760 68.868 -0.350 0.000 0.930 310 T HN -0.113 nan 8.240 nan 0.000 0.508 311 I N 2.287 122.609 120.570 -0.413 0.000 2.337 311 I HA 0.386 4.558 4.170 0.004 0.000 0.291 311 I C 1.337 177.285 176.117 -0.282 0.000 1.046 311 I CA -0.487 60.542 61.300 -0.452 0.000 1.324 311 I CB 0.393 37.989 38.000 -0.673 0.000 1.409 311 I HN 0.283 nan 8.210 nan 0.000 0.494 312 A N 6.040 128.720 122.820 -0.233 0.000 2.169 312 A HA 0.137 4.460 4.320 0.004 0.000 0.210 312 A C 0.823 178.329 177.584 -0.130 0.000 1.168 312 A CA 0.372 52.319 52.037 -0.150 0.000 0.813 312 A CB 0.120 19.049 19.000 -0.117 0.000 0.861 312 A HN 0.751 nan 8.150 nan 0.000 0.481 313 N N -1.318 117.280 118.700 -0.170 0.000 2.431 313 N HA 0.081 4.823 4.740 0.004 0.000 0.275 313 N C 0.136 175.558 175.510 -0.147 0.000 1.091 313 N CA -0.219 52.761 53.050 -0.116 0.000 0.922 313 N CB 1.903 40.343 38.487 -0.079 0.000 1.666 313 N HN -0.148 nan 8.380 nan 0.000 0.484 314 V N 3.099 122.985 119.914 -0.047 0.000 2.688 314 V HA -0.191 3.931 4.120 0.004 0.000 0.256 314 V C 2.253 178.381 176.094 0.057 0.000 1.084 314 V CA 2.666 65.001 62.300 0.058 0.000 1.103 314 V CB -0.671 31.227 31.823 0.126 0.000 0.688 314 V HN 0.773 nan 8.190 nan 0.000 0.480 315 A N -0.510 122.315 122.820 0.009 0.000 1.978 315 A HA -0.273 4.050 4.320 0.004 0.000 0.220 315 A C 2.028 179.623 177.584 0.018 0.000 1.170 315 A CA 2.031 54.082 52.037 0.022 0.000 0.636 315 A CB -0.460 18.541 19.000 0.002 0.000 0.810 315 A HN 0.710 nan 8.150 nan 0.000 0.448 316 E N -1.619 118.540 120.200 -0.068 0.000 2.274 316 E HA -0.140 4.213 4.350 0.004 0.000 0.194 316 E C 1.301 177.887 176.600 -0.023 0.000 0.996 316 E CA 0.814 57.157 56.400 -0.095 0.000 0.840 316 E CB -0.205 29.348 29.700 -0.246 0.000 0.772 316 E HN 0.803 nan 8.360 nan 0.000 0.491 317 Y N -0.242 120.086 120.300 0.047 0.000 2.509 317 Y HA 0.040 4.592 4.550 0.004 0.000 0.293 317 Y C 1.880 177.937 175.900 0.260 0.000 1.133 317 Y CA 0.999 59.184 58.100 0.140 0.000 1.283 317 Y CB 0.430 38.952 38.460 0.103 0.000 1.001 317 Y HN 0.152 nan 8.280 nan 0.000 0.555 318 G N -0.791 108.179 108.800 0.283 0.000 2.273 318 G HA2 -0.185 3.777 3.960 0.004 0.000 0.162 318 G HA3 -0.185 3.777 3.960 0.004 0.000 0.162 318 G C -0.395 174.581 174.900 0.126 0.000 1.006 318 G CA -0.245 44.966 45.100 0.186 0.000 0.704 318 G HN 0.119 nan 8.290 nan 0.000 0.487 319 L N 1.623 122.926 121.223 0.133 0.000 2.314 319 L HA 0.866 5.208 4.340 0.004 0.000 0.275 319 L C 0.232 177.144 176.870 0.070 0.000 1.068 319 L CA 0.446 55.344 54.840 0.096 0.000 0.894 319 L CB 0.161 42.284 42.059 0.105 0.000 1.275 319 L HN 1.245 nan 8.230 nan 0.000 0.432 320 A N 0.000 122.852 122.820 0.053 0.000 2.254 320 A HA 0.000 4.322 4.320 0.004 0.000 0.244 320 A CA 0.000 52.060 52.037 0.038 0.000 0.836 320 A CB 0.000 19.019 19.000 0.031 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486