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 3f3k_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSLTPRCIIV RHGQTEWSKS GQYTGLTDLP LTPYGEGQXL RTGESVFRNN DATA SEQUENCE QFLNPDNITY IFTSPRLRAR QTVDLVLKPL SDEQRAKIRV VVDDDLREWE DATA SEQUENCE YGDYEGXLTR EIIELRKSRG LDKERPWNIW RDGCENGETT QQIGLRLSRA DATA SEQUENCE IARIQNLHRK HQSEGRASDI XVFAHGHALR YFAAIWFGLG VQKKCETIEE DATA SEQUENCE IQNVKSYDDD TVPYVKLESY RHLVDNPCFL LDAGGIGVLS YAHHNIDEPA DATA SEQUENCE LELAGPFVSP PE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.276 177.300 -0.040 0.000 1.155 2 P CA 0.000 63.008 63.100 -0.153 0.000 0.800 2 P CB 0.000 31.434 31.700 -0.443 0.000 0.726 3 S N 0.182 115.889 115.700 0.012 0.000 2.576 3 S HA 0.306 4.775 4.470 -0.002 0.000 0.272 3 S C 0.664 175.353 174.600 0.148 0.000 1.352 3 S CA -0.783 57.458 58.200 0.069 0.000 1.021 3 S CB 0.075 63.316 63.200 0.069 0.000 0.887 3 S HN 0.442 nan 8.310 nan 0.000 0.542 4 L N 1.986 123.286 121.223 0.129 0.000 2.525 4 L HA 0.064 4.403 4.340 -0.002 0.000 0.278 4 L C 0.980 177.926 176.870 0.128 0.000 1.218 4 L CA -0.048 54.873 54.840 0.136 0.000 0.878 4 L CB -0.310 41.796 42.059 0.079 0.000 1.127 4 L HN 0.741 nan 8.230 nan 0.000 0.492 5 T N 4.400 118.988 114.554 0.057 0.000 2.902 5 T HA 0.112 4.461 4.350 -0.002 0.000 0.301 5 T C -2.077 172.630 174.700 0.013 0.000 1.012 5 T CA -0.725 61.358 62.100 -0.028 0.000 1.151 5 T CB 0.394 69.126 68.868 -0.227 0.000 0.946 5 T HN 0.368 nan 8.240 nan 0.000 0.542 6 P HA 0.271 nan 4.420 nan 0.000 0.270 6 P C -0.139 177.118 177.300 -0.072 0.000 1.223 6 P CA -0.249 62.760 63.100 -0.152 0.000 0.785 6 P CB 0.615 31.985 31.700 -0.549 0.000 0.923 7 R N 0.473 120.925 120.500 -0.080 0.000 2.771 7 R HA 0.636 4.975 4.340 -0.002 0.000 0.274 7 R C -1.353 175.080 176.300 0.221 0.000 0.987 7 R CA -0.745 55.373 56.100 0.029 0.000 0.908 7 R CB 1.783 32.076 30.300 -0.013 0.000 1.213 7 R HN 0.436 nan 8.270 nan 0.000 0.468 8 C N 4.228 123.556 119.300 0.047 0.000 2.301 8 C HA 0.550 5.009 4.460 -0.002 0.000 0.323 8 C C -0.486 174.401 174.990 -0.171 0.000 1.265 8 C CA -0.592 58.417 59.018 -0.015 0.000 1.503 8 C CB -0.278 27.318 27.740 -0.240 0.000 2.195 8 C HN 0.600 nan 8.230 nan 0.000 0.477 9 I N 8.401 128.911 120.570 -0.100 0.000 2.312 9 I HA 0.337 4.506 4.170 -0.002 0.000 0.290 9 I C 0.378 176.345 176.117 -0.251 0.000 1.008 9 I CA -0.347 60.852 61.300 -0.169 0.000 1.226 9 I CB 0.772 38.704 38.000 -0.113 0.000 1.371 9 I HN 0.648 nan 8.210 nan 0.000 0.468 10 I N 4.785 125.174 120.570 -0.302 0.000 2.359 10 I HA 0.704 4.873 4.170 -0.002 0.000 0.294 10 I C -0.605 175.287 176.117 -0.375 0.000 0.987 10 I CA -0.739 60.347 61.300 -0.357 0.000 1.225 10 I CB 1.823 39.623 38.000 -0.333 0.000 1.366 10 I HN 0.122 nan 8.210 nan 0.000 0.466 11 V N 5.974 125.602 119.914 -0.477 0.000 2.482 11 V HA 0.431 4.549 4.120 -0.002 0.000 0.295 11 V C 0.078 175.982 176.094 -0.317 0.000 1.026 11 V CA -0.592 61.412 62.300 -0.494 0.000 0.856 11 V CB 1.482 32.723 31.823 -0.971 0.000 1.001 11 V HN 0.822 nan 8.190 nan 0.000 0.424 12 R N 2.970 123.344 120.500 -0.210 0.000 2.390 12 R HA 0.348 4.686 4.340 -0.002 0.000 0.291 12 R C 0.366 176.575 176.300 -0.152 0.000 1.070 12 R CA -0.511 55.475 56.100 -0.189 0.000 1.014 12 R CB 0.584 30.770 30.300 -0.189 0.000 1.007 12 R HN 0.986 nan 8.270 nan 0.000 0.466 13 H N 1.280 120.343 119.070 -0.013 0.000 2.895 13 H HA 0.244 4.798 4.556 -0.002 0.000 0.371 13 H C 0.532 175.898 175.328 0.063 0.000 1.219 13 H CA -0.030 56.044 56.048 0.043 0.000 1.431 13 H CB 0.296 30.070 29.762 0.021 0.000 1.414 13 H HN 0.701 nan 8.280 nan 0.000 0.617 14 G N -0.221 108.737 108.800 0.263 0.000 2.563 14 G HA2 0.119 4.078 3.960 -0.002 0.000 0.283 14 G HA3 0.119 4.078 3.960 -0.002 0.000 0.283 14 G C -0.634 174.445 174.900 0.298 0.000 1.309 14 G CA -0.875 44.345 45.100 0.200 0.000 1.022 14 G HN 0.900 nan 8.290 nan 0.000 0.501 15 Q N -0.494 119.451 119.800 0.242 0.000 2.286 15 Q HA 0.256 4.595 4.340 -0.002 0.000 0.290 15 Q C 0.449 176.589 176.000 0.234 0.000 1.049 15 Q CA 0.363 56.322 55.803 0.260 0.000 0.923 15 Q CB 0.283 29.214 28.738 0.322 0.000 1.183 15 Q HN 0.639 nan 8.270 nan 0.000 0.383 16 T N -0.364 114.327 114.554 0.227 0.000 2.905 16 T HA 0.265 4.613 4.350 -0.002 0.000 0.283 16 T C 0.727 175.522 174.700 0.158 0.000 1.031 16 T CA -0.764 61.425 62.100 0.148 0.000 1.002 16 T CB 1.172 70.098 68.868 0.097 0.000 1.200 16 T HN 0.672 nan 8.240 nan 0.000 0.560 17 E N -0.387 119.879 120.200 0.109 0.000 2.160 17 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 17 E C 1.128 177.950 176.600 0.369 0.000 0.991 17 E CA 1.366 57.876 56.400 0.184 0.000 0.810 17 E CB -0.028 29.756 29.700 0.140 0.000 0.742 17 E HN 0.670 nan 8.360 nan 0.000 0.466 18 W N 0.162 121.520 121.300 0.096 0.000 2.640 18 W HA 0.012 4.671 4.660 -0.001 0.000 0.268 18 W C 2.663 179.248 176.519 0.110 0.000 1.263 18 W CA 0.809 58.215 57.345 0.101 0.000 1.344 18 W CB -0.819 28.712 29.460 0.118 0.000 1.093 18 W HN 0.046 nan 8.180 nan 0.000 0.603 19 S N 1.203 117.116 115.700 0.355 0.000 2.382 19 S HA -0.226 4.243 4.470 -0.002 0.000 0.228 19 S C 1.650 176.351 174.600 0.168 0.000 1.027 19 S CA 1.560 59.911 58.200 0.251 0.000 0.991 19 S CB -0.556 62.799 63.200 0.257 0.000 0.823 19 S HN 0.405 nan 8.310 nan 0.000 0.469 20 K N 2.131 122.628 120.400 0.162 0.000 2.057 20 K HA -0.034 4.285 4.320 -0.002 0.000 0.207 20 K C 2.385 179.033 176.600 0.081 0.000 1.049 20 K CA 1.584 57.929 56.287 0.097 0.000 0.931 20 K CB -0.652 31.891 32.500 0.072 0.000 0.714 20 K HN 0.582 nan 8.250 nan 0.000 0.440 21 S N -0.153 115.610 115.700 0.105 0.000 2.527 21 S HA 0.164 4.633 4.470 -0.002 0.000 0.222 21 S C 1.553 176.178 174.600 0.043 0.000 0.985 21 S CA 0.168 58.403 58.200 0.058 0.000 0.921 21 S CB 0.010 63.235 63.200 0.042 0.000 0.772 21 S HN 0.587 nan 8.310 nan 0.000 0.529 22 G N 0.709 109.553 108.800 0.073 0.000 2.143 22 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.249 22 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.249 22 G C -0.220 174.738 174.900 0.096 0.000 0.981 22 G CA -0.000 45.143 45.100 0.073 0.000 0.665 22 G HN 0.603 nan 8.290 nan 0.000 0.528 23 Q N -0.466 119.359 119.800 0.042 0.000 2.332 23 Q HA 0.398 4.737 4.340 -0.002 0.000 0.263 23 Q C -0.276 175.817 176.000 0.154 0.000 0.979 23 Q CA -0.474 55.280 55.803 -0.082 0.000 0.885 23 Q CB 0.578 28.940 28.738 -0.626 0.000 1.218 23 Q HN 0.328 nan 8.270 nan 0.000 0.405 24 Y N 1.593 121.794 120.300 -0.165 0.000 2.537 24 Y HA 0.047 4.595 4.550 -0.004 0.000 0.339 24 Y C 0.315 176.361 175.900 0.244 0.000 1.066 24 Y CA -0.181 57.822 58.100 -0.163 0.000 1.357 24 Y CB 0.454 38.520 38.460 -0.658 0.000 1.175 24 Y HN 0.389 nan 8.280 nan 0.000 0.525 25 T N 3.428 118.349 114.554 0.612 0.000 2.821 25 T HA 0.532 4.880 4.350 -0.002 0.000 0.307 25 T C 0.810 175.882 174.700 0.619 0.000 1.034 25 T CA -0.441 62.084 62.100 0.707 0.000 0.953 25 T CB 1.152 70.353 68.868 0.555 0.000 0.968 25 T HN 0.862 nan 8.240 nan 0.000 0.462 26 G N 1.485 110.609 108.800 0.540 0.000 2.930 26 G HA2 0.314 4.273 3.960 -0.002 0.000 0.209 26 G HA3 0.314 4.273 3.960 -0.002 0.000 0.209 26 G C 1.021 175.959 174.900 0.064 0.000 2.018 26 G CA -0.562 44.663 45.100 0.209 0.000 0.751 26 G HN 0.591 nan 8.290 nan 0.000 0.770 27 L N 1.339 122.608 121.223 0.077 0.000 2.291 27 L HA 0.073 4.412 4.340 -0.002 0.000 0.214 27 L C 1.072 177.966 176.870 0.041 0.000 1.120 27 L CA 0.410 55.273 54.840 0.037 0.000 0.799 27 L CB -0.721 41.363 42.059 0.041 0.000 0.925 27 L HN 0.137 nan 8.230 nan 0.000 0.446 28 T N 0.416 115.018 114.554 0.079 0.000 2.822 28 T HA -0.093 4.256 4.350 -0.002 0.000 0.288 28 T C 0.361 175.008 174.700 -0.088 0.000 0.991 28 T CA 0.217 62.310 62.100 -0.011 0.000 1.176 28 T CB 0.446 69.273 68.868 -0.069 0.000 0.951 28 T HN 0.034 nan 8.240 nan 0.000 0.526 29 D N 3.844 124.187 120.400 -0.094 0.000 3.057 29 D HA 0.190 4.829 4.640 -0.002 0.000 0.246 29 D C 0.229 176.454 176.300 -0.125 0.000 1.238 29 D CA -0.309 53.643 54.000 -0.080 0.000 0.949 29 D CB -0.462 40.312 40.800 -0.042 0.000 1.086 29 D HN 0.466 nan 8.370 nan 0.000 0.487 30 L N 1.839 122.942 121.223 -0.199 0.000 2.485 30 L HA 0.231 4.570 4.340 -0.002 0.000 0.275 30 L C -1.603 175.183 176.870 -0.140 0.000 1.207 30 L CA -1.234 53.469 54.840 -0.228 0.000 0.855 30 L CB 0.226 42.083 42.059 -0.336 0.000 1.114 30 L HN 0.141 nan 8.230 nan 0.000 0.485 31 P HA 0.210 nan 4.420 nan 0.000 0.278 31 P C -0.625 176.653 177.300 -0.037 0.000 1.266 31 P CA -0.688 62.376 63.100 -0.060 0.000 0.807 31 P CB 0.921 32.597 31.700 -0.041 0.000 1.094 32 L N 0.629 121.849 121.223 -0.005 0.000 2.483 32 L HA 0.108 4.447 4.340 -0.002 0.000 0.276 32 L C 1.616 178.515 176.870 0.048 0.000 1.213 32 L CA 0.001 54.866 54.840 0.042 0.000 0.843 32 L CB -0.292 41.800 42.059 0.055 0.000 1.107 32 L HN 0.509 nan 8.230 nan 0.000 0.487 33 T N -0.611 113.995 114.554 0.086 0.000 2.766 33 T HA 0.137 4.486 4.350 -0.002 0.000 0.295 33 T C -1.806 172.950 174.700 0.094 0.000 1.024 33 T CA -1.467 60.690 62.100 0.096 0.000 1.018 33 T CB 0.806 69.759 68.868 0.142 0.000 1.002 33 T HN 0.375 nan 8.240 nan 0.000 0.532 34 P HA -0.112 nan 4.420 nan 0.000 0.216 34 P C 1.202 178.553 177.300 0.085 0.000 1.153 34 P CA 1.010 64.154 63.100 0.074 0.000 0.858 34 P CB -0.218 31.527 31.700 0.075 0.000 0.789 35 Y N 0.611 120.934 120.300 0.038 0.000 2.128 35 Y HA -0.174 4.377 4.550 0.001 0.000 0.284 35 Y C 2.472 178.401 175.900 0.048 0.000 1.154 35 Y CA 2.222 60.347 58.100 0.041 0.000 1.149 35 Y CB -1.143 37.343 38.460 0.043 0.000 0.976 35 Y HN -0.119 nan 8.280 nan 0.000 0.505 36 G N -0.344 108.540 108.800 0.140 0.000 2.442 36 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.219 36 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.219 36 G C 1.473 176.367 174.900 -0.009 0.000 1.141 36 G CA 1.063 46.213 45.100 0.083 0.000 0.763 36 G HN 0.532 nan 8.290 nan 0.000 0.554 37 E N 0.077 120.274 120.200 -0.005 0.000 2.051 37 E HA -0.077 4.272 4.350 -0.002 0.000 0.192 37 E C 2.806 179.371 176.600 -0.058 0.000 0.991 37 E CA 0.734 57.125 56.400 -0.015 0.000 0.799 37 E CB -0.384 29.314 29.700 -0.003 0.000 0.748 37 E HN 0.392 nan 8.360 nan 0.000 0.449 38 G N 1.293 110.023 108.800 -0.117 0.000 2.418 38 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.217 38 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.217 38 G C 0.970 175.757 174.900 -0.188 0.000 1.158 38 G CA 0.310 45.319 45.100 -0.151 0.000 0.771 38 G HN 0.216 nan 8.290 nan 0.000 0.545 42 R N 0.362 120.860 120.500 -0.004 0.000 2.096 42 R HA -0.074 4.265 4.340 -0.002 0.000 0.235 42 R C 1.813 178.126 176.300 0.022 0.000 1.127 42 R CA 2.007 58.108 56.100 0.002 0.000 0.968 42 R CB -0.361 29.926 30.300 -0.022 0.000 0.861 42 R HN 0.311 nan 8.270 nan 0.000 0.440 43 T N -0.011 114.558 114.554 0.025 0.000 2.708 43 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 43 T C 1.916 176.646 174.700 0.049 0.000 1.037 43 T CA 1.541 63.661 62.100 0.034 0.000 1.146 43 T CB -0.537 68.350 68.868 0.033 0.000 0.865 43 T HN 0.532 nan 8.240 nan 0.000 0.435 44 G N 1.527 110.386 108.800 0.098 0.000 2.440 44 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.218 44 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.218 44 G C 1.576 176.594 174.900 0.197 0.000 1.154 44 G CA 0.602 45.819 45.100 0.195 0.000 0.767 44 G HN 0.371 nan 8.290 nan 0.000 0.552 45 E N 0.610 120.879 120.200 0.116 0.000 2.077 45 E HA -0.122 4.226 4.350 -0.002 0.000 0.193 45 E C 2.768 179.393 176.600 0.042 0.000 0.989 45 E CA 1.145 57.596 56.400 0.085 0.000 0.800 45 E CB -0.483 29.243 29.700 0.044 0.000 0.746 45 E HN 0.403 nan 8.360 nan 0.000 0.452 46 S N 0.608 116.317 115.700 0.016 0.000 2.348 46 S HA -0.135 4.334 4.470 -0.002 0.000 0.221 46 S C 2.266 176.803 174.600 -0.105 0.000 1.033 46 S CA 1.784 59.968 58.200 -0.027 0.000 1.010 46 S CB -0.287 62.930 63.200 0.029 0.000 0.891 46 S HN 0.200 nan 8.310 nan 0.000 0.442 47 V N -1.371 118.487 119.914 -0.095 0.000 2.515 47 V HA 0.084 4.202 4.120 -0.002 0.000 0.250 47 V C 1.857 177.745 176.094 -0.344 0.000 1.058 47 V CA 1.609 63.781 62.300 -0.213 0.000 1.064 47 V CB -1.078 30.564 31.823 -0.302 0.000 0.675 47 V HN 0.479 nan 8.190 nan 0.000 0.461 48 F N -0.255 119.676 119.950 -0.030 0.000 2.622 48 F HA 0.398 4.924 4.527 -0.002 0.000 0.288 48 F C 2.462 178.221 175.800 -0.069 0.000 1.120 48 F CA 0.407 58.385 58.000 -0.037 0.000 1.423 48 F CB -0.065 38.929 39.000 -0.010 0.000 1.127 48 F HN 0.034 nan 8.300 nan 0.000 0.588 49 R N 0.041 120.600 120.500 0.098 0.000 2.049 49 R HA 0.202 4.541 4.340 -0.002 0.000 0.202 49 R C 1.748 178.017 176.300 -0.050 0.000 1.306 49 R CA 0.692 56.812 56.100 0.033 0.000 1.107 49 R CB -1.165 29.159 30.300 0.040 0.000 0.996 49 R HN 0.128 nan 8.270 nan 0.000 0.469 50 N N 1.300 119.953 118.700 -0.078 0.000 2.171 50 N HA -0.079 4.660 4.740 -0.002 0.000 0.184 50 N C 1.012 176.396 175.510 -0.209 0.000 1.021 50 N CA 1.286 54.271 53.050 -0.107 0.000 0.854 50 N CB -0.218 38.225 38.487 -0.074 0.000 0.994 50 N HN 0.312 nan 8.380 nan 0.000 0.426 51 N N 0.145 118.618 118.700 -0.377 0.000 2.294 51 N HA 0.077 4.816 4.740 -0.002 0.000 0.186 51 N C -0.605 174.424 175.510 -0.801 0.000 1.107 51 N CA -0.135 52.463 53.050 -0.754 0.000 0.884 51 N CB 0.391 38.012 38.487 -1.443 0.000 1.030 51 N HN 0.023 nan 8.380 nan 0.000 0.482 52 Q N -0.284 119.232 119.800 -0.474 0.000 2.423 52 Q HA -0.214 4.124 4.340 -0.002 0.000 0.332 52 Q C -0.387 175.488 176.000 -0.209 0.000 1.355 52 Q CA 0.106 55.758 55.803 -0.252 0.000 0.947 52 Q CB -1.387 27.276 28.738 -0.124 0.000 1.189 52 Q HN 0.397 nan 8.270 nan 0.000 0.418 53 F N -0.614 119.256 119.950 -0.134 0.000 2.502 53 F HA 0.111 4.637 4.527 -0.002 0.000 0.298 53 F C 0.994 176.697 175.800 -0.162 0.000 1.111 53 F CA 0.715 58.620 58.000 -0.159 0.000 1.445 53 F CB 0.237 39.136 39.000 -0.168 0.000 1.081 53 F HN 0.175 nan 8.300 nan 0.000 0.558 54 L N -0.189 121.006 121.223 -0.046 0.000 2.388 54 L HA 0.395 4.734 4.340 -0.002 0.000 0.264 54 L C -0.503 176.438 176.870 0.119 0.000 0.998 54 L CA -0.929 53.883 54.840 -0.047 0.000 0.817 54 L CB 2.004 43.887 42.059 -0.294 0.000 1.338 54 L HN -0.235 nan 8.230 nan 0.000 0.414 55 N N 2.803 121.610 118.700 0.179 0.000 2.443 55 N HA 0.360 5.098 4.740 -0.002 0.000 0.269 55 N C -2.102 173.537 175.510 0.217 0.000 0.985 55 N CA -2.183 50.982 53.050 0.192 0.000 0.921 55 N CB 2.269 40.816 38.487 0.101 0.000 1.195 55 N HN 0.179 nan 8.380 nan 0.000 0.492 56 P HA -0.087 nan 4.420 nan 0.000 0.219 56 P C 0.249 177.583 177.300 0.056 0.000 1.146 56 P CA 1.067 64.227 63.100 0.100 0.000 0.808 56 P CB 0.469 32.121 31.700 -0.080 0.000 0.779 57 D N -0.746 119.681 120.400 0.044 0.000 2.263 57 D HA -0.100 4.539 4.640 -0.002 0.000 0.208 57 D C 1.303 177.624 176.300 0.034 0.000 0.971 57 D CA 0.861 54.876 54.000 0.024 0.000 0.867 57 D CB -0.553 40.258 40.800 0.019 0.000 0.929 57 D HN 0.196 nan 8.370 nan 0.000 0.492 58 N N -0.100 118.639 118.700 0.065 0.000 2.299 58 N HA 0.098 4.837 4.740 -0.002 0.000 0.187 58 N C 0.325 175.894 175.510 0.098 0.000 1.099 58 N CA -0.031 53.062 53.050 0.073 0.000 0.867 58 N CB 0.972 39.508 38.487 0.081 0.000 0.974 58 N HN 0.245 nan 8.380 nan 0.000 0.477 59 I N 1.325 121.960 120.570 0.108 0.000 2.396 59 I HA 0.027 4.196 4.170 -0.002 0.000 0.289 59 I C 1.564 177.733 176.117 0.087 0.000 1.056 59 I CA -0.049 61.333 61.300 0.137 0.000 1.365 59 I CB 1.257 39.355 38.000 0.164 0.000 1.407 59 I HN 0.059 nan 8.210 nan 0.000 0.509 60 T N 2.649 117.287 114.554 0.141 0.000 3.044 60 T HA 0.150 4.499 4.350 -0.002 0.000 0.237 60 T C 0.182 174.872 174.700 -0.017 0.000 1.001 60 T CA 0.331 62.478 62.100 0.077 0.000 1.160 60 T CB 0.076 69.060 68.868 0.193 0.000 0.889 60 T HN 0.317 nan 8.240 nan 0.000 0.442 61 Y N 0.038 120.416 120.300 0.130 0.000 2.512 61 Y HA 0.696 5.245 4.550 -0.002 0.000 0.348 61 Y C -0.702 175.232 175.900 0.057 0.000 0.990 61 Y CA -1.669 56.449 58.100 0.029 0.000 1.033 61 Y CB 1.982 40.458 38.460 0.028 0.000 1.259 61 Y HN 0.114 nan 8.280 nan 0.000 0.461 62 I N 3.563 124.180 120.570 0.079 0.000 2.418 62 I HA 0.323 4.492 4.170 -0.002 0.000 0.287 62 I C -1.362 174.744 176.117 -0.018 0.000 1.008 62 I CA -0.549 60.836 61.300 0.143 0.000 1.104 62 I CB 1.149 39.213 38.000 0.106 0.000 1.264 62 I HN 0.379 nan 8.210 nan 0.000 0.438 63 F N 3.653 123.722 119.950 0.199 0.000 2.421 63 F HA 0.527 5.052 4.527 -0.002 0.000 0.337 63 F C 0.606 176.500 175.800 0.157 0.000 1.105 63 F CA -0.442 57.641 58.000 0.139 0.000 1.049 63 F CB 2.009 41.060 39.000 0.087 0.000 1.139 63 F HN 0.240 nan 8.300 nan 0.000 0.479 64 T N 1.671 116.384 114.554 0.264 0.000 2.893 64 T HA 0.372 4.720 4.350 -0.002 0.000 0.293 64 T C -0.432 174.381 174.700 0.189 0.000 1.027 64 T CA -0.605 61.617 62.100 0.204 0.000 0.988 64 T CB 1.319 70.232 68.868 0.075 0.000 1.043 64 T HN 0.683 nan 8.240 nan 0.000 0.461 65 S N 3.928 119.738 115.700 0.182 0.000 2.558 65 S HA 0.164 4.633 4.470 -0.002 0.000 0.287 65 S C -1.191 173.509 174.600 0.167 0.000 1.321 65 S CA -0.757 57.571 58.200 0.212 0.000 1.048 65 S CB 0.507 63.906 63.200 0.331 0.000 0.844 65 S HN 0.659 nan 8.310 nan 0.000 0.512 66 P HA -0.014 nan 4.420 nan 0.000 0.233 66 P C -0.036 177.320 177.300 0.094 0.000 1.167 66 P CA 0.403 63.567 63.100 0.107 0.000 0.770 66 P CB 0.067 31.822 31.700 0.091 0.000 0.837 67 R N 0.508 121.094 120.500 0.143 0.000 2.570 67 R HA 0.014 4.353 4.340 -0.002 0.000 0.277 67 R C 1.587 177.922 176.300 0.058 0.000 1.039 67 R CA -0.297 55.872 56.100 0.115 0.000 1.065 67 R CB -0.246 30.184 30.300 0.217 0.000 0.964 67 R HN 0.072 nan 8.270 nan 0.000 0.428 68 L N 5.240 126.472 121.223 0.015 0.000 2.043 68 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 68 L C 2.474 179.330 176.870 -0.025 0.000 1.075 68 L CA 1.979 56.813 54.840 -0.011 0.000 0.752 68 L CB -0.371 41.673 42.059 -0.025 0.000 0.891 68 L HN 0.657 nan 8.230 nan 0.000 0.432 69 R N -0.392 120.074 120.500 -0.057 0.000 2.096 69 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 69 R C 2.027 178.307 176.300 -0.034 0.000 1.127 69 R CA 1.411 57.449 56.100 -0.104 0.000 0.968 69 R CB -1.100 29.008 30.300 -0.321 0.000 0.861 69 R HN 0.409 nan 8.270 nan 0.000 0.440 70 A N 1.872 124.681 122.820 -0.018 0.000 1.872 70 A HA -0.056 4.263 4.320 -0.002 0.000 0.214 70 A C 2.266 179.856 177.584 0.010 0.000 1.187 70 A CA 1.046 53.109 52.037 0.044 0.000 0.614 70 A CB -0.353 18.651 19.000 0.008 0.000 0.826 70 A HN 0.330 nan 8.150 nan 0.000 0.442 71 R N -0.481 120.007 120.500 -0.020 0.000 2.096 71 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 71 R C 2.421 178.669 176.300 -0.088 0.000 1.127 71 R CA 1.577 57.635 56.100 -0.070 0.000 0.968 71 R CB -0.340 29.937 30.300 -0.038 0.000 0.861 71 R HN 0.671 nan 8.270 nan 0.000 0.440 72 Q N -0.347 119.427 119.800 -0.044 0.000 2.124 72 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 72 Q C 1.954 177.939 176.000 -0.024 0.000 0.977 72 Q CA 1.817 57.601 55.803 -0.031 0.000 0.850 72 Q CB -0.030 28.703 28.738 -0.009 0.000 0.901 72 Q HN 0.317 nan 8.270 nan 0.000 0.429 73 T N 0.564 115.126 114.554 0.014 0.000 2.746 73 T HA -0.113 4.236 4.350 -0.002 0.000 0.267 73 T C 2.043 176.720 174.700 -0.038 0.000 1.039 73 T CA 1.179 63.337 62.100 0.095 0.000 1.142 73 T CB -0.228 68.801 68.868 0.268 0.000 0.866 73 T HN 0.046 nan 8.240 nan 0.000 0.444 74 V N 2.210 121.873 119.914 -0.419 0.000 2.255 74 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 74 V C 2.399 178.306 176.094 -0.311 0.000 1.051 74 V CA 1.913 63.720 62.300 -0.821 0.000 1.018 74 V CB -0.583 30.770 31.823 -0.785 0.000 0.641 74 V HN 0.424 nan 8.190 nan 0.000 0.445 75 D N -0.161 120.127 120.400 -0.186 0.000 2.144 75 D HA -0.102 4.536 4.640 -0.002 0.000 0.199 75 D C 2.132 178.404 176.300 -0.046 0.000 0.984 75 D CA 1.170 55.109 54.000 -0.103 0.000 0.834 75 D CB -0.187 40.565 40.800 -0.080 0.000 0.955 75 D HN 0.357 nan 8.370 nan 0.000 0.465 76 L N 0.162 121.375 121.223 -0.016 0.000 2.072 76 L HA -0.098 4.241 4.340 -0.002 0.000 0.205 76 L C 2.519 179.433 176.870 0.073 0.000 1.079 76 L CA 0.460 55.315 54.840 0.024 0.000 0.752 76 L CB -0.285 41.793 42.059 0.032 0.000 0.906 76 L HN -0.083 nan 8.230 nan 0.000 0.436 77 V N 0.192 120.182 119.914 0.127 0.000 2.407 77 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 77 V C 2.110 178.378 176.094 0.291 0.000 1.055 77 V CA 1.410 63.857 62.300 0.245 0.000 1.049 77 V CB -0.308 31.750 31.823 0.392 0.000 0.662 77 V HN 0.379 nan 8.190 nan 0.000 0.455 78 L N -0.634 120.673 121.223 0.139 0.000 2.591 78 L HA 0.044 4.383 4.340 -0.002 0.000 0.228 78 L C 2.250 179.077 176.870 -0.072 0.000 1.133 78 L CA 0.182 55.033 54.840 0.019 0.000 0.880 78 L CB -0.410 41.623 42.059 -0.043 0.000 1.033 78 L HN 0.214 nan 8.230 nan 0.000 0.450 79 K N 1.266 121.658 120.400 -0.013 0.000 2.152 79 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 79 K C -0.597 175.963 176.600 -0.065 0.000 1.048 79 K CA 1.448 57.714 56.287 -0.036 0.000 0.933 79 K CB -1.110 31.387 32.500 -0.005 0.000 0.721 79 K HN 0.186 nan 8.250 nan 0.000 0.447 80 P HA -0.045 nan 4.420 nan 0.000 0.226 80 P C -0.416 176.773 177.300 -0.184 0.000 1.153 80 P CA 0.348 63.392 63.100 -0.093 0.000 0.777 80 P CB 0.163 31.850 31.700 -0.022 0.000 0.794 81 L N -0.085 120.969 121.223 -0.282 0.000 2.464 81 L HA 0.120 4.458 4.340 -0.002 0.000 0.264 81 L C 1.197 177.972 176.870 -0.159 0.000 1.199 81 L CA 0.164 54.838 54.840 -0.276 0.000 0.818 81 L CB -0.134 41.726 42.059 -0.331 0.000 1.102 81 L HN -0.050 nan 8.230 nan 0.000 0.473 82 S N -0.372 115.249 115.700 -0.132 0.000 2.645 82 S HA 0.191 4.660 4.470 -0.002 0.000 0.266 82 S C 0.604 175.151 174.600 -0.088 0.000 1.258 82 S CA -0.646 57.498 58.200 -0.093 0.000 0.990 82 S CB 0.708 63.863 63.200 -0.075 0.000 0.967 82 S HN 0.576 nan 8.310 nan 0.000 0.556 83 D N 0.554 120.912 120.400 -0.069 0.000 2.178 83 D HA -0.107 4.532 4.640 -0.002 0.000 0.201 83 D C 1.723 177.984 176.300 -0.063 0.000 0.980 83 D CA 1.472 55.434 54.000 -0.064 0.000 0.842 83 D CB -0.298 40.471 40.800 -0.051 0.000 0.948 83 D HN 0.862 nan 8.370 nan 0.000 0.472 84 E N 0.518 120.682 120.200 -0.059 0.000 2.072 84 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 84 E C 1.916 178.478 176.600 -0.064 0.000 0.985 84 E CA 0.810 57.177 56.400 -0.055 0.000 0.801 84 E CB 0.127 29.799 29.700 -0.047 0.000 0.750 84 E HN 0.275 nan 8.360 nan 0.000 0.452 85 Q N 0.004 119.757 119.800 -0.077 0.000 2.084 85 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 85 Q C 2.323 178.267 176.000 -0.094 0.000 0.978 85 Q CA 1.375 57.125 55.803 -0.089 0.000 0.844 85 Q CB -0.059 28.608 28.738 -0.120 0.000 0.898 85 Q HN 0.188 nan 8.270 nan 0.000 0.426 86 R N 0.110 120.550 120.500 -0.100 0.000 2.120 86 R HA -0.070 4.269 4.340 -0.002 0.000 0.234 86 R C 2.200 178.449 176.300 -0.085 0.000 1.123 86 R CA 1.008 57.050 56.100 -0.095 0.000 0.975 86 R CB -0.305 29.938 30.300 -0.095 0.000 0.866 86 R HN 0.193 nan 8.270 nan 0.000 0.446 87 A N 1.245 124.020 122.820 -0.075 0.000 2.070 87 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 87 A C 1.539 179.077 177.584 -0.076 0.000 1.159 87 A CA 1.246 53.242 52.037 -0.069 0.000 0.656 87 A CB -0.095 18.871 19.000 -0.056 0.000 0.800 87 A HN 0.204 nan 8.150 nan 0.000 0.453 88 K N -0.879 119.473 120.400 -0.079 0.000 2.387 88 K HA 0.353 4.672 4.320 -0.002 0.000 0.198 88 K C -0.650 175.882 176.600 -0.113 0.000 1.022 88 K CA 0.058 56.294 56.287 -0.085 0.000 1.128 88 K CB 0.341 32.800 32.500 -0.067 0.000 0.853 88 K HN 0.433 nan 8.250 nan 0.000 0.523 89 I N 1.504 122.001 120.570 -0.122 0.000 2.406 89 I HA 0.242 4.411 4.170 -0.002 0.000 0.290 89 I C -0.266 175.731 176.117 -0.200 0.000 0.999 89 I CA -0.866 60.346 61.300 -0.146 0.000 1.124 89 I CB 1.681 39.631 38.000 -0.084 0.000 1.289 89 I HN -0.120 nan 8.210 nan 0.000 0.441 90 R N 4.707 125.001 120.500 -0.344 0.000 2.308 90 R HA 0.575 4.913 4.340 -0.002 0.000 0.305 90 R C -1.025 175.120 176.300 -0.258 0.000 1.053 90 R CA -0.557 55.324 56.100 -0.366 0.000 0.957 90 R CB 1.590 31.480 30.300 -0.684 0.000 1.022 90 R HN 0.337 nan 8.270 nan 0.000 0.461 91 V N 4.243 124.055 119.914 -0.170 0.000 2.409 91 V HA 0.333 4.452 4.120 -0.002 0.000 0.291 91 V C -0.358 175.663 176.094 -0.123 0.000 1.020 91 V CA -0.746 61.468 62.300 -0.142 0.000 0.848 91 V CB 1.868 33.622 31.823 -0.114 0.000 0.990 91 V HN 0.441 nan 8.190 nan 0.000 0.430 92 V N 5.508 125.314 119.914 -0.180 0.000 2.444 92 V HA 0.409 4.528 4.120 -0.002 0.000 0.294 92 V C -0.115 175.997 176.094 0.030 0.000 1.022 92 V CA -0.716 61.518 62.300 -0.109 0.000 0.850 92 V CB 2.000 33.617 31.823 -0.343 0.000 0.992 92 V HN 0.602 nan 8.190 nan 0.000 0.426 93 V N 3.848 123.821 119.914 0.099 0.000 2.461 93 V HA 0.382 4.501 4.120 -0.002 0.000 0.275 93 V C -0.235 175.993 176.094 0.225 0.000 1.047 93 V CA 0.024 62.408 62.300 0.141 0.000 0.955 93 V CB 1.412 33.295 31.823 0.101 0.000 0.988 93 V HN 0.927 nan 8.190 nan 0.000 0.471 94 D N 3.052 123.599 120.400 0.245 0.000 2.620 94 D HA 0.229 4.868 4.640 -0.002 0.000 0.252 94 D C 0.455 176.878 176.300 0.206 0.000 1.207 94 D CA -0.483 53.683 54.000 0.278 0.000 0.884 94 D CB 2.021 42.999 40.800 0.297 0.000 1.262 94 D HN 0.542 nan 8.370 nan 0.000 0.552 95 D N 1.919 122.428 120.400 0.181 0.000 2.263 95 D HA -0.129 4.510 4.640 -0.002 0.000 0.208 95 D C 0.823 177.185 176.300 0.103 0.000 0.971 95 D CA 0.812 54.886 54.000 0.123 0.000 0.867 95 D CB 0.413 41.268 40.800 0.091 0.000 0.929 95 D HN 0.343 nan 8.370 nan 0.000 0.492 96 D N -0.671 119.803 120.400 0.123 0.000 2.350 96 D HA -0.051 4.588 4.640 -0.002 0.000 0.216 96 D C 1.278 177.629 176.300 0.085 0.000 0.968 96 D CA 0.436 54.485 54.000 0.081 0.000 0.894 96 D CB 0.101 40.955 40.800 0.089 0.000 0.909 96 D HN 0.362 nan 8.370 nan 0.000 0.520 97 L N 0.536 121.835 121.223 0.127 0.000 2.667 97 L HA 0.173 4.512 4.340 -0.002 0.000 0.232 97 L C 1.033 178.030 176.870 0.211 0.000 1.138 97 L CA -0.365 54.570 54.840 0.158 0.000 0.921 97 L CB 0.067 42.222 42.059 0.160 0.000 1.180 97 L HN -0.072 nan 8.230 nan 0.000 0.487 98 R N 0.365 120.952 120.500 0.145 0.000 2.827 98 R HA 0.087 4.426 4.340 -0.002 0.000 0.269 98 R C 0.129 176.439 176.300 0.017 0.000 1.048 98 R CA -0.564 55.596 56.100 0.099 0.000 1.173 98 R CB 0.583 30.892 30.300 0.014 0.000 1.070 98 R HN -0.145 nan 8.270 nan 0.000 0.498 99 E N 1.294 121.338 120.200 -0.259 0.000 2.422 99 E HA -0.096 4.252 4.350 -0.002 0.000 0.260 99 E C -0.763 175.757 176.600 -0.133 0.000 1.108 99 E CA -0.430 55.863 56.400 -0.178 0.000 0.943 99 E CB 0.401 29.894 29.700 -0.345 0.000 0.961 99 E HN 0.511 nan 8.360 nan 0.000 0.443 100 W N 3.263 124.398 121.300 -0.276 0.000 2.493 100 W HA -0.114 4.546 4.660 0.000 0.000 0.337 100 W C -0.418 175.693 176.519 -0.679 0.000 1.234 100 W CA 0.551 57.645 57.345 -0.419 0.000 1.286 100 W CB -0.004 29.214 29.460 -0.402 0.000 1.188 100 W HN 0.560 nan 8.180 nan 0.000 0.564 101 E N 5.450 125.631 120.200 -0.032 0.000 2.129 101 E HA -0.048 4.300 4.350 -0.002 0.000 0.283 101 E C 0.003 176.669 176.600 0.110 0.000 1.080 101 E CA -0.171 56.208 56.400 -0.035 0.000 0.867 101 E CB 0.285 29.979 29.700 -0.011 0.000 1.056 101 E HN 0.365 nan 8.360 nan 0.000 0.404 102 Y N 2.334 122.770 120.300 0.227 0.000 2.544 102 Y HA 0.053 4.603 4.550 -0.000 0.000 0.286 102 Y C 1.738 177.605 175.900 -0.055 0.000 1.141 102 Y CA 0.491 58.680 58.100 0.148 0.000 1.299 102 Y CB -0.243 38.367 38.460 0.250 0.000 1.030 102 Y HN 0.848 nan 8.280 nan 0.000 0.543 103 G N 0.863 109.711 108.800 0.080 0.000 2.629 103 G HA2 -0.443 3.516 3.960 -0.002 0.000 0.313 103 G HA3 -0.443 3.516 3.960 -0.002 0.000 0.313 103 G C 0.924 175.765 174.900 -0.099 0.000 1.217 103 G CA 0.817 45.883 45.100 -0.056 0.000 0.994 103 G HN 0.290 nan 8.290 nan 0.000 0.549 104 D N -0.005 120.230 120.400 -0.275 0.000 2.265 104 D HA -0.015 4.624 4.640 -0.002 0.000 0.208 104 D C 1.929 178.205 176.300 -0.040 0.000 0.977 104 D CA 1.539 55.424 54.000 -0.192 0.000 0.871 104 D CB -0.208 40.447 40.800 -0.241 0.000 0.925 104 D HN 0.478 nan 8.370 nan 0.000 0.485 105 Y N 0.351 120.606 120.300 -0.075 0.000 2.466 105 Y HA 0.218 4.767 4.550 -0.000 0.000 0.272 105 Y C 0.700 176.520 175.900 -0.133 0.000 1.169 105 Y CA -0.960 57.019 58.100 -0.203 0.000 1.285 105 Y CB -0.819 37.429 38.460 -0.353 0.000 1.078 105 Y HN -0.159 nan 8.280 nan 0.000 0.523 106 E N 1.404 121.702 120.200 0.164 0.000 2.558 106 E HA 0.349 4.698 4.350 -0.002 0.000 0.255 106 E C 0.920 177.553 176.600 0.056 0.000 0.968 106 E CA 1.106 57.647 56.400 0.236 0.000 0.939 106 E CB -0.083 29.785 29.700 0.280 0.000 0.921 106 E HN 0.547 nan 8.360 nan 0.000 0.477 110 T N -0.375 114.161 114.554 -0.030 0.000 2.665 110 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 110 T C 1.717 176.367 174.700 -0.084 0.000 1.035 110 T CA 2.480 64.579 62.100 -0.002 0.000 1.151 110 T CB -0.294 68.692 68.868 0.196 0.000 0.862 110 T HN 0.686 nan 8.240 nan 0.000 0.438 111 R N 1.574 122.037 120.500 -0.061 0.000 2.120 111 R HA -0.040 4.299 4.340 -0.002 0.000 0.234 111 R C 2.019 178.237 176.300 -0.138 0.000 1.123 111 R CA 1.631 57.687 56.100 -0.073 0.000 0.975 111 R CB -0.430 29.841 30.300 -0.047 0.000 0.866 111 R HN 0.444 nan 8.270 nan 0.000 0.446 112 E N 1.099 121.189 120.200 -0.183 0.000 2.106 112 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 112 E C 2.076 178.483 176.600 -0.321 0.000 0.984 112 E CA 1.288 57.557 56.400 -0.219 0.000 0.806 112 E CB -0.127 29.444 29.700 -0.216 0.000 0.750 112 E HN 0.394 nan 8.360 nan 0.000 0.458 113 I N 0.989 121.274 120.570 -0.475 0.000 2.252 113 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 113 I C 2.340 178.059 176.117 -0.663 0.000 1.102 113 I CA 0.999 61.813 61.300 -0.809 0.000 1.385 113 I CB -0.215 37.027 38.000 -1.264 0.000 1.064 113 I HN 0.096 nan 8.210 nan 0.000 0.414 114 I N 0.681 121.017 120.570 -0.391 0.000 2.208 114 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 114 I C 2.637 178.637 176.117 -0.196 0.000 1.097 114 I CA 1.543 62.709 61.300 -0.222 0.000 1.363 114 I CB -0.286 37.674 38.000 -0.066 0.000 1.051 114 I HN 0.254 nan 8.210 nan 0.000 0.413 115 E N 1.204 121.296 120.200 -0.180 0.000 2.072 115 E HA -0.230 4.119 4.350 -0.002 0.000 0.191 115 E C 1.998 178.509 176.600 -0.148 0.000 0.985 115 E CA 1.138 57.457 56.400 -0.136 0.000 0.801 115 E CB -0.283 29.350 29.700 -0.112 0.000 0.750 115 E HN 0.303 nan 8.360 nan 0.000 0.452 116 L N 0.859 121.962 121.223 -0.199 0.000 2.017 116 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 116 L C 2.226 178.999 176.870 -0.163 0.000 1.073 116 L CA 1.898 56.635 54.840 -0.172 0.000 0.745 116 L CB -0.468 41.475 42.059 -0.194 0.000 0.894 116 L HN 0.042 nan 8.230 nan 0.000 0.432 117 R N -0.425 119.927 120.500 -0.248 0.000 2.081 117 R HA -0.208 4.131 4.340 -0.002 0.000 0.235 117 R C 2.376 178.608 176.300 -0.113 0.000 1.131 117 R CA 1.738 57.719 56.100 -0.198 0.000 0.960 117 R CB -0.429 29.681 30.300 -0.316 0.000 0.856 117 R HN 0.394 nan 8.270 nan 0.000 0.436 118 K N 0.902 121.238 120.400 -0.106 0.000 2.063 118 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 118 K C 2.128 178.697 176.600 -0.052 0.000 1.048 118 K CA 1.945 58.194 56.287 -0.062 0.000 0.928 118 K CB -0.097 32.369 32.500 -0.057 0.000 0.713 118 K HN 0.180 nan 8.250 nan 0.000 0.442 119 S N 0.158 115.821 115.700 -0.062 0.000 2.447 119 S HA -0.093 4.376 4.470 -0.002 0.000 0.233 119 S C 1.628 176.205 174.600 -0.039 0.000 1.006 119 S CA 0.662 58.834 58.200 -0.048 0.000 0.957 119 S CB -0.190 62.978 63.200 -0.053 0.000 0.773 119 S HN 0.351 nan 8.310 nan 0.000 0.507 120 R N 0.470 120.944 120.500 -0.042 0.000 2.334 120 R HA 0.302 4.641 4.340 -0.002 0.000 0.220 120 R C 1.402 177.690 176.300 -0.020 0.000 0.917 120 R CA 0.406 56.488 56.100 -0.030 0.000 1.073 120 R CB -0.073 30.208 30.300 -0.031 0.000 1.056 120 R HN 0.575 nan 8.270 nan 0.000 0.506 121 G N 0.959 109.746 108.800 -0.021 0.000 2.136 121 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.242 121 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.242 121 G C 0.061 174.959 174.900 -0.003 0.000 0.989 121 G CA -0.184 44.910 45.100 -0.010 0.000 0.682 121 G HN 0.150 nan 8.290 nan 0.000 0.522 122 L N -0.212 121.006 121.223 -0.009 0.000 2.416 122 L HA 0.542 4.881 4.340 -0.002 0.000 0.262 122 L C 0.805 177.685 176.870 0.016 0.000 1.093 122 L CA -0.275 54.569 54.840 0.007 0.000 0.801 122 L CB 0.568 42.625 42.059 -0.004 0.000 1.191 122 L HN 0.138 nan 8.230 nan 0.000 0.459 123 D N -0.252 120.175 120.400 0.045 0.000 2.907 123 D HA -0.167 4.472 4.640 -0.002 0.000 0.226 123 D C 0.835 177.159 176.300 0.041 0.000 1.141 123 D CA 0.828 54.865 54.000 0.062 0.000 0.779 123 D CB -0.763 40.084 40.800 0.077 0.000 1.095 123 D HN 0.618 nan 8.370 nan 0.000 0.430 124 K N 0.034 120.453 120.400 0.032 0.000 2.228 124 K HA -0.033 4.286 4.320 -0.002 0.000 0.202 124 K C 1.876 178.491 176.600 0.025 0.000 1.051 124 K CA 0.737 57.037 56.287 0.023 0.000 0.960 124 K CB 0.232 32.742 32.500 0.016 0.000 0.743 124 K HN 0.317 nan 8.250 nan 0.000 0.458 125 E N 0.498 120.717 120.200 0.032 0.000 2.140 125 E HA -0.020 4.328 4.350 -0.002 0.000 0.191 125 E C 0.295 176.914 176.600 0.033 0.000 0.973 125 E CA 0.448 56.866 56.400 0.030 0.000 0.829 125 E CB 0.408 30.128 29.700 0.032 0.000 0.781 125 E HN 0.227 nan 8.360 nan 0.000 0.466 126 R N 0.208 120.734 120.500 0.044 0.000 2.690 126 R HA 0.397 4.736 4.340 -0.002 0.000 0.269 126 R C -3.278 173.062 176.300 0.067 0.000 1.037 126 R CA -1.847 54.281 56.100 0.046 0.000 0.877 126 R CB 0.310 30.636 30.300 0.043 0.000 1.255 126 R HN -0.271 nan 8.270 nan 0.000 0.467 127 P HA -0.026 nan 4.420 nan 0.000 0.269 127 P C -0.898 176.489 177.300 0.145 0.000 1.215 127 P CA -0.234 62.924 63.100 0.098 0.000 0.780 127 P CB 0.304 32.046 31.700 0.069 0.000 0.898 128 W N 3.480 124.774 121.300 -0.011 0.000 2.293 128 W HA 0.078 4.735 4.660 -0.004 0.000 0.342 128 W C -0.200 176.325 176.519 0.010 0.000 1.274 128 W CA 0.598 57.936 57.345 -0.012 0.000 1.290 128 W CB -0.221 29.200 29.460 -0.065 0.000 1.176 128 W HN 0.227 nan 8.180 nan 0.000 0.570 129 N N 7.209 125.572 118.700 -0.561 0.000 2.558 129 N HA 0.064 4.803 4.740 -0.002 0.000 0.285 129 N C 0.486 175.544 175.510 -0.753 0.000 1.112 129 N CA -0.438 52.281 53.050 -0.552 0.000 0.857 129 N CB 0.708 39.117 38.487 -0.130 0.000 1.376 129 N HN 0.735 nan 8.380 nan 0.000 0.526 130 I N 2.721 122.548 120.570 -1.239 0.000 2.264 130 I HA -0.184 3.984 4.170 -0.002 0.000 0.248 130 I C 0.907 176.682 176.117 -0.571 0.000 1.111 130 I CA 1.452 62.108 61.300 -1.072 0.000 1.382 130 I CB 0.218 37.365 38.000 -1.423 0.000 1.060 130 I HN 0.551 nan 8.210 nan 0.000 0.418 131 W N 0.542 121.720 121.300 -0.204 0.000 2.392 131 W HA -0.137 4.520 4.660 -0.004 0.000 0.279 131 W C 2.674 179.304 176.519 0.185 0.000 1.225 131 W CA 0.995 58.412 57.345 0.120 0.000 1.233 131 W CB -0.401 29.054 29.460 -0.008 0.000 1.122 131 W HN 0.092 nan 8.180 nan 0.000 0.561 132 R N -0.006 120.647 120.500 0.255 0.000 2.103 132 R HA -0.040 4.299 4.340 -0.002 0.000 0.212 132 R C 1.207 177.635 176.300 0.214 0.000 1.107 132 R CA 1.391 57.618 56.100 0.213 0.000 1.025 132 R CB -0.158 30.219 30.300 0.129 0.000 0.929 132 R HN -0.026 nan 8.270 nan 0.000 0.456 133 D N -0.356 120.150 120.400 0.176 0.000 2.355 133 D HA 0.159 4.798 4.640 -0.002 0.000 0.206 133 D C 0.959 177.462 176.300 0.338 0.000 1.010 133 D CA 0.946 55.097 54.000 0.252 0.000 0.875 133 D CB 0.607 41.607 40.800 0.333 0.000 0.966 133 D HN 0.432 nan 8.370 nan 0.000 0.512 134 G N 0.516 109.534 108.800 0.362 0.000 2.578 134 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.275 134 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.275 134 G C -0.172 175.003 174.900 0.458 0.000 1.271 134 G CA 0.153 45.534 45.100 0.467 0.000 0.941 134 G HN 0.404 nan 8.290 nan 0.000 0.564 135 C N -0.140 119.368 119.300 0.346 0.000 2.547 135 C HA 0.609 5.068 4.460 -0.002 0.000 0.313 135 C C 0.244 175.165 174.990 -0.116 0.000 1.191 135 C CA -0.729 58.357 59.018 0.114 0.000 1.474 135 C CB 1.299 29.069 27.740 0.049 0.000 2.081 135 C HN 0.761 nan 8.230 nan 0.000 0.476 136 E N 2.370 122.339 120.200 -0.385 0.000 2.417 136 E HA 0.017 4.365 4.350 -0.002 0.000 0.261 136 E C 0.274 176.706 176.600 -0.280 0.000 1.000 136 E CA 0.528 56.762 56.400 -0.276 0.000 0.919 136 E CB 0.170 29.722 29.700 -0.247 0.000 0.955 136 E HN 0.632 nan 8.360 nan 0.000 0.455 137 N N 1.196 119.820 118.700 -0.126 0.000 2.753 137 N HA -0.172 4.566 4.740 -0.002 0.000 0.251 137 N C -0.066 175.407 175.510 -0.060 0.000 1.097 137 N CA 1.240 54.240 53.050 -0.084 0.000 0.786 137 N CB -1.038 37.395 38.487 -0.090 0.000 1.137 137 N HN 0.657 nan 8.380 nan 0.000 0.566 138 G N -0.622 108.155 108.800 -0.038 0.000 3.262 138 G HA2 0.547 4.506 3.960 -0.002 0.000 0.229 138 G HA3 0.547 4.506 3.960 -0.002 0.000 0.229 138 G C -0.756 174.202 174.900 0.096 0.000 1.280 138 G CA -0.493 44.631 45.100 0.040 0.000 0.951 138 G HN 0.124 nan 8.290 nan 0.000 0.589 139 E N 0.363 120.674 120.200 0.185 0.000 2.343 139 E HA 0.387 4.735 4.350 -0.002 0.000 0.269 139 E C 0.416 177.184 176.600 0.278 0.000 1.047 139 E CA -0.199 56.266 56.400 0.109 0.000 0.874 139 E CB 1.097 30.695 29.700 -0.170 0.000 1.033 139 E HN 0.555 nan 8.360 nan 0.000 0.409 140 T N -0.712 113.915 114.554 0.122 0.000 2.816 140 T HA 0.014 4.363 4.350 -0.002 0.000 0.282 140 T C 1.244 176.011 174.700 0.113 0.000 0.993 140 T CA -0.470 61.736 62.100 0.178 0.000 0.994 140 T CB 1.441 70.358 68.868 0.080 0.000 1.025 140 T HN 0.428 nan 8.240 nan 0.000 0.529 141 T N -0.205 114.503 114.554 0.256 0.000 2.788 141 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 141 T C 1.979 176.697 174.700 0.031 0.000 1.044 141 T CA 1.651 63.890 62.100 0.233 0.000 1.139 141 T CB -0.517 68.658 68.868 0.511 0.000 0.867 141 T HN 0.688 nan 8.240 nan 0.000 0.454 142 Q N 0.076 119.831 119.800 -0.075 0.000 2.124 142 Q HA -0.116 4.222 4.340 -0.002 0.000 0.202 142 Q C 2.557 178.518 176.000 -0.065 0.000 0.977 142 Q CA 1.381 57.119 55.803 -0.108 0.000 0.850 142 Q CB -0.101 28.536 28.738 -0.168 0.000 0.901 142 Q HN 0.647 nan 8.270 nan 0.000 0.429 143 Q N 0.383 120.093 119.800 -0.150 0.000 2.050 143 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 143 Q C 2.151 177.955 176.000 -0.326 0.000 0.980 143 Q CA 1.137 56.810 55.803 -0.216 0.000 0.840 143 Q CB -0.109 28.518 28.738 -0.184 0.000 0.898 143 Q HN 0.422 nan 8.270 nan 0.000 0.424 144 I N 0.150 120.409 120.570 -0.517 0.000 2.252 144 I HA -0.146 4.023 4.170 -0.002 0.000 0.245 144 I C 2.030 177.781 176.117 -0.610 0.000 1.102 144 I CA 1.328 62.201 61.300 -0.711 0.000 1.385 144 I CB -0.329 36.927 38.000 -1.240 0.000 1.064 144 I HN 0.202 nan 8.210 nan 0.000 0.414 145 G N 1.132 109.662 108.800 -0.450 0.000 2.440 145 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.218 145 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.218 145 G C 1.574 176.501 174.900 0.044 0.000 1.154 145 G CA 1.090 46.168 45.100 -0.037 0.000 0.767 145 G HN 0.423 nan 8.290 nan 0.000 0.552 146 L N 1.669 122.825 121.223 -0.112 0.000 1.989 146 L HA -0.096 4.243 4.340 -0.002 0.000 0.211 146 L C 3.081 179.816 176.870 -0.225 0.000 1.071 146 L CA 2.667 57.258 54.840 -0.414 0.000 0.749 146 L CB -0.636 40.986 42.059 -0.727 0.000 0.890 146 L HN 0.457 nan 8.230 nan 0.000 0.431 147 R N -0.599 119.783 120.500 -0.197 0.000 2.092 147 R HA -0.116 4.222 4.340 -0.002 0.000 0.231 147 R C 2.194 178.457 176.300 -0.063 0.000 1.119 147 R CA 1.789 57.819 56.100 -0.116 0.000 0.970 147 R CB -1.078 29.157 30.300 -0.108 0.000 0.864 147 R HN 0.427 nan 8.270 nan 0.000 0.440 148 L N 1.242 122.422 121.223 -0.072 0.000 2.083 148 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 148 L C 2.495 179.346 176.870 -0.032 0.000 1.083 148 L CA 1.255 56.111 54.840 0.025 0.000 0.752 148 L CB -0.417 41.679 42.059 0.062 0.000 0.899 148 L HN 0.235 nan 8.230 nan 0.000 0.433 149 S N -0.337 115.340 115.700 -0.039 0.000 2.383 149 S HA -0.161 4.307 4.470 -0.002 0.000 0.229 149 S C 2.064 176.605 174.600 -0.097 0.000 1.030 149 S CA 1.175 59.343 58.200 -0.053 0.000 1.002 149 S CB -0.199 63.031 63.200 0.050 0.000 0.829 149 S HN 0.368 nan 8.310 nan 0.000 0.467 150 R N 1.038 121.483 120.500 -0.091 0.000 2.081 150 R HA -0.025 4.313 4.340 -0.002 0.000 0.235 150 R C 2.612 178.831 176.300 -0.135 0.000 1.131 150 R CA 1.312 57.340 56.100 -0.120 0.000 0.960 150 R CB -0.522 29.738 30.300 -0.066 0.000 0.856 150 R HN 0.411 nan 8.270 nan 0.000 0.436 151 A N 1.334 124.103 122.820 -0.085 0.000 1.902 151 A HA -0.134 4.184 4.320 -0.002 0.000 0.217 151 A C 2.170 179.670 177.584 -0.140 0.000 1.181 151 A CA 1.154 53.121 52.037 -0.117 0.000 0.623 151 A CB -0.491 18.524 19.000 0.025 0.000 0.818 151 A HN 0.173 nan 8.150 nan 0.000 0.443 152 I N -0.133 120.361 120.570 -0.127 0.000 2.163 152 I HA -0.339 3.830 4.170 -0.002 0.000 0.243 152 I C 2.987 178.984 176.117 -0.200 0.000 1.085 152 I CA 1.220 62.409 61.300 -0.185 0.000 1.347 152 I CB -0.360 37.423 38.000 -0.362 0.000 1.044 152 I HN 0.374 nan 8.210 nan 0.000 0.408 153 A N 0.725 123.421 122.820 -0.208 0.000 1.902 153 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 153 A C 2.389 179.851 177.584 -0.203 0.000 1.181 153 A CA 1.548 53.463 52.037 -0.202 0.000 0.623 153 A CB -0.574 18.309 19.000 -0.195 0.000 0.818 153 A HN 0.335 nan 8.150 nan 0.000 0.443 154 R N -0.696 119.662 120.500 -0.237 0.000 2.081 154 R HA -0.032 4.307 4.340 -0.002 0.000 0.235 154 R C 1.995 178.131 176.300 -0.273 0.000 1.131 154 R CA 1.552 57.499 56.100 -0.255 0.000 0.960 154 R CB -0.468 29.639 30.300 -0.322 0.000 0.856 154 R HN 0.574 nan 8.270 nan 0.000 0.436 155 I N 0.920 121.309 120.570 -0.302 0.000 2.202 155 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 155 I C 2.375 178.354 176.117 -0.230 0.000 1.091 155 I CA 1.434 62.567 61.300 -0.278 0.000 1.368 155 I CB -0.233 37.688 38.000 -0.132 0.000 1.058 155 I HN 0.214 nan 8.210 nan 0.000 0.410 156 Q N 0.151 119.893 119.800 -0.096 0.000 2.167 156 Q HA -0.230 4.109 4.340 -0.002 0.000 0.202 156 Q C 1.906 177.884 176.000 -0.036 0.000 0.970 156 Q CA 1.631 57.446 55.803 0.020 0.000 0.855 156 Q CB -0.305 28.394 28.738 -0.064 0.000 0.911 156 Q HN 0.444 nan 8.270 nan 0.000 0.438 157 N N 0.846 119.481 118.700 -0.108 0.000 2.120 157 N HA -0.131 4.608 4.740 -0.002 0.000 0.188 157 N C 1.576 177.004 175.510 -0.137 0.000 1.024 157 N CA 0.977 53.962 53.050 -0.108 0.000 0.852 157 N CB -0.104 38.315 38.487 -0.114 0.000 1.003 157 N HN 0.149 nan 8.380 nan 0.000 0.424 158 L N -0.659 120.440 121.223 -0.207 0.000 2.046 158 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 158 L C 2.103 178.744 176.870 -0.381 0.000 1.077 158 L CA 1.356 55.978 54.840 -0.364 0.000 0.747 158 L CB -0.667 41.160 42.059 -0.388 0.000 0.896 158 L HN 0.420 nan 8.230 nan 0.000 0.432 159 H N -0.971 118.020 119.070 -0.131 0.000 2.352 159 H HA -0.194 4.361 4.556 -0.002 0.000 0.299 159 H C 2.503 177.790 175.328 -0.067 0.000 1.097 159 H CA 1.180 57.227 56.048 -0.001 0.000 1.311 159 H CB 0.131 29.974 29.762 0.135 0.000 1.377 159 H HN 0.190 nan 8.280 nan 0.000 0.504 160 R N 1.376 121.889 120.500 0.021 0.000 2.081 160 R HA -0.127 4.212 4.340 -0.002 0.000 0.235 160 R C 1.939 178.232 176.300 -0.012 0.000 1.131 160 R CA 1.481 57.562 56.100 -0.032 0.000 0.960 160 R CB 0.107 30.374 30.300 -0.056 0.000 0.856 160 R HN 0.265 nan 8.270 nan 0.000 0.436 161 K N -1.023 119.347 120.400 -0.051 0.000 2.026 161 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 161 K C 2.000 178.661 176.600 0.103 0.000 1.048 161 K CA 1.898 58.178 56.287 -0.010 0.000 0.929 161 K CB -0.272 32.195 32.500 -0.055 0.000 0.713 161 K HN 0.481 nan 8.250 nan 0.000 0.439 162 H N 0.215 119.355 119.070 0.116 0.000 2.353 162 H HA -0.144 4.410 4.556 -0.002 0.000 0.300 162 H C 2.406 177.787 175.328 0.088 0.000 1.090 162 H CA 1.153 57.276 56.048 0.124 0.000 1.327 162 H CB 0.137 30.008 29.762 0.181 0.000 1.383 162 H HN 0.274 nan 8.280 nan 0.000 0.508 163 Q N 1.049 120.962 119.800 0.189 0.000 2.124 163 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 163 Q C 2.478 178.526 176.000 0.079 0.000 0.977 163 Q CA 1.778 57.645 55.803 0.106 0.000 0.850 163 Q CB 0.027 28.793 28.738 0.046 0.000 0.901 163 Q HN 0.470 nan 8.270 nan 0.000 0.429 164 S N -0.364 115.379 115.700 0.070 0.000 2.419 164 S HA -0.141 4.328 4.470 -0.002 0.000 0.233 164 S C 1.260 175.896 174.600 0.061 0.000 1.016 164 S CA 1.262 59.492 58.200 0.051 0.000 0.974 164 S CB -0.144 63.080 63.200 0.039 0.000 0.786 164 S HN 0.453 nan 8.310 nan 0.000 0.492 165 E N 0.757 121.011 120.200 0.090 0.000 2.489 165 E HA 0.283 4.631 4.350 -0.002 0.000 0.193 165 E C 1.146 177.786 176.600 0.067 0.000 1.057 165 E CA 0.167 56.616 56.400 0.083 0.000 0.866 165 E CB -0.225 29.542 29.700 0.112 0.000 0.916 165 E HN 0.701 nan 8.360 nan 0.000 0.500 166 G N 2.649 111.490 108.800 0.068 0.000 2.176 166 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.252 166 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.252 166 G C 0.066 175.002 174.900 0.059 0.000 1.024 166 G CA 0.580 45.712 45.100 0.054 0.000 0.755 166 G HN 0.354 nan 8.290 nan 0.000 0.507 167 R N -0.641 119.907 120.500 0.080 0.000 2.445 167 R HA 0.821 5.160 4.340 -0.002 0.000 0.308 167 R C 0.523 176.873 176.300 0.084 0.000 0.961 167 R CA -0.161 55.975 56.100 0.060 0.000 0.862 167 R CB 1.470 31.785 30.300 0.024 0.000 1.144 167 R HN 0.929 nan 8.270 nan 0.000 0.447 168 A N 2.204 125.064 122.820 0.066 0.000 2.520 168 A HA 0.244 4.563 4.320 -0.002 0.000 0.235 168 A C -0.067 177.579 177.584 0.104 0.000 1.065 168 A CA 0.263 52.349 52.037 0.082 0.000 0.764 168 A CB 0.355 19.394 19.000 0.066 0.000 1.002 168 A HN 0.735 nan 8.150 nan 0.000 0.502 169 S N 1.217 117.009 115.700 0.153 0.000 2.511 169 S HA 0.361 4.830 4.470 -0.002 0.000 0.233 169 S C -1.668 173.107 174.600 0.292 0.000 1.104 169 S CA -0.767 57.596 58.200 0.272 0.000 1.129 169 S CB 0.234 63.765 63.200 0.551 0.000 1.159 169 S HN 0.657 nan 8.310 nan 0.000 0.451 170 D N 4.123 124.675 120.400 0.254 0.000 2.280 170 D HA 0.496 5.134 4.640 -0.002 0.000 0.243 170 D C 0.276 176.788 176.300 0.354 0.000 1.129 170 D CA 0.036 54.196 54.000 0.268 0.000 0.848 170 D CB 1.028 41.929 40.800 0.168 0.000 1.107 170 D HN 0.512 nan 8.370 nan 0.000 0.471 174 F N 4.008 123.940 119.950 -0.030 0.000 2.385 174 F HA 0.887 5.412 4.527 -0.002 0.000 0.360 174 F C 0.642 176.391 175.800 -0.085 0.000 1.122 174 F CA 0.516 58.487 58.000 -0.049 0.000 1.090 174 F CB 1.765 40.760 39.000 -0.009 0.000 1.150 174 F HN 0.724 nan 8.300 nan 0.000 0.472 175 A N 2.637 125.435 122.820 -0.038 0.000 4.258 175 A HA 0.666 4.985 4.320 -0.002 0.000 0.158 175 A C -1.055 176.327 177.584 -0.336 0.000 0.780 175 A CA -0.450 51.479 52.037 -0.180 0.000 1.200 175 A CB 1.194 20.211 19.000 0.029 0.000 2.104 175 A HN 0.600 nan 8.150 nan 0.000 0.922 176 H N -1.670 117.505 119.070 0.174 0.000 2.946 176 H HA 0.451 5.006 4.556 -0.002 0.000 0.365 176 H C 1.168 176.583 175.328 0.145 0.000 1.197 176 H CA -0.138 56.038 56.048 0.214 0.000 1.131 176 H CB 1.639 31.574 29.762 0.287 0.000 1.849 176 H HN 0.806 nan 8.280 nan 0.000 0.555 177 G N -0.122 108.815 108.800 0.228 0.000 2.421 177 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.216 177 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.216 177 G C 1.069 176.102 174.900 0.221 0.000 1.171 177 G CA 0.910 46.082 45.100 0.120 0.000 0.775 177 G HN 0.640 nan 8.290 nan 0.000 0.543 178 H N 0.307 119.583 119.070 0.343 0.000 2.333 178 H HA 0.203 4.758 4.556 -0.002 0.000 0.302 178 H C 2.945 178.593 175.328 0.532 0.000 1.075 178 H CA 1.039 57.340 56.048 0.421 0.000 1.348 178 H CB 0.049 30.026 29.762 0.359 0.000 1.393 178 H HN 0.393 nan 8.280 nan 0.000 0.509 179 A N 0.744 123.894 122.820 0.550 0.000 1.908 179 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 179 A C 2.274 180.127 177.584 0.449 0.000 1.181 179 A CA 1.423 53.717 52.037 0.429 0.000 0.627 179 A CB -0.750 18.436 19.000 0.311 0.000 0.818 179 A HN 0.331 nan 8.150 nan 0.000 0.445 180 L N -1.520 119.913 121.223 0.350 0.000 2.109 180 L HA -0.107 4.232 4.340 -0.002 0.000 0.207 180 L C 2.844 179.946 176.870 0.386 0.000 1.086 180 L CA 1.007 55.996 54.840 0.249 0.000 0.760 180 L CB -0.407 41.692 42.059 0.068 0.000 0.910 180 L HN 0.351 nan 8.230 nan 0.000 0.437 181 R N -1.211 119.575 120.500 0.477 0.000 2.096 181 R HA -0.207 4.132 4.340 -0.002 0.000 0.235 181 R C 2.261 178.962 176.300 0.668 0.000 1.127 181 R CA 1.510 57.972 56.100 0.604 0.000 0.968 181 R CB -0.398 30.278 30.300 0.626 0.000 0.861 181 R HN 0.222 nan 8.270 nan 0.000 0.440 182 Y N 0.312 120.977 120.300 0.609 0.000 2.163 182 Y HA -0.236 4.312 4.550 -0.002 0.000 0.288 182 Y C 2.008 178.163 175.900 0.426 0.000 1.136 182 Y CA 1.217 59.639 58.100 0.535 0.000 1.147 182 Y CB -0.492 38.302 38.460 0.556 0.000 0.987 182 Y HN -0.042 nan 8.280 nan 0.000 0.509 183 F N 0.206 120.463 119.950 0.510 0.000 2.095 183 F HA -0.226 4.299 4.527 -0.002 0.000 0.298 183 F C 2.343 178.358 175.800 0.359 0.000 1.104 183 F CA 1.861 60.079 58.000 0.364 0.000 1.232 183 F CB -0.864 38.285 39.000 0.248 0.000 0.987 183 F HN 0.039 nan 8.300 nan 0.000 0.475 184 A N 0.321 123.531 122.820 0.651 0.000 1.902 184 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 184 A C 2.425 180.350 177.584 0.568 0.000 1.181 184 A CA 1.941 54.281 52.037 0.504 0.000 0.623 184 A CB -1.612 17.546 19.000 0.263 0.000 0.818 184 A HN 0.533 nan 8.150 nan 0.000 0.443 185 A N 0.731 123.876 122.820 0.541 0.000 1.865 185 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 185 A C 2.157 179.645 177.584 -0.160 0.000 1.191 185 A CA 1.723 53.852 52.037 0.152 0.000 0.623 185 A CB -0.849 18.090 19.000 -0.101 0.000 0.826 185 A HN 1.004 nan 8.150 nan 0.000 0.444 186 I N -4.635 115.951 120.570 0.025 0.000 2.546 186 I HA -0.132 4.037 4.170 -0.002 0.000 0.255 186 I C 2.338 178.438 176.117 -0.030 0.000 1.163 186 I CA 0.837 62.115 61.300 -0.036 0.000 1.457 186 I CB -0.477 37.567 38.000 0.072 0.000 1.092 186 I HN 0.593 nan 8.210 nan 0.000 0.434 187 W N 4.052 125.284 121.300 -0.113 0.000 2.317 187 W HA -0.279 4.380 4.660 -0.002 0.000 0.318 187 W C 1.865 178.398 176.519 0.023 0.000 1.227 187 W CA 2.337 59.636 57.345 -0.076 0.000 1.269 187 W CB -0.486 28.973 29.460 -0.003 0.000 1.155 187 W HN 0.433 nan 8.180 nan 0.000 0.484 188 F N -0.185 119.910 119.950 0.241 0.000 2.660 188 F HA 0.581 5.106 4.527 -0.003 0.000 0.302 188 F C 1.190 177.017 175.800 0.046 0.000 1.103 188 F CA 0.355 58.436 58.000 0.135 0.000 1.340 188 F CB -0.473 38.635 39.000 0.179 0.000 1.048 188 F HN 0.025 nan 8.300 nan 0.000 0.551 189 G N 0.982 109.619 108.800 -0.270 0.000 2.148 189 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.203 189 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.203 189 G C -0.026 174.696 174.900 -0.295 0.000 0.993 189 G CA -0.080 44.889 45.100 -0.218 0.000 0.661 189 G HN 0.403 nan 8.290 nan 0.000 0.518 190 L N 0.165 121.103 121.223 -0.475 0.000 2.476 190 L HA 0.523 4.862 4.340 -0.002 0.000 0.255 190 L C 1.743 178.441 176.870 -0.286 0.000 1.218 190 L CA 0.929 55.535 54.840 -0.390 0.000 0.819 190 L CB 0.240 42.006 42.059 -0.488 0.000 1.119 190 L HN 1.213 nan 8.230 nan 0.000 0.485 191 G N 0.258 108.900 108.800 -0.263 0.000 2.553 191 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.242 191 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.242 191 G C -0.680 174.066 174.900 -0.256 0.000 1.277 191 G CA -0.244 44.704 45.100 -0.254 0.000 0.910 191 G HN 1.076 nan 8.290 nan 0.000 0.576 192 V N -2.933 116.770 119.914 -0.352 0.000 2.914 192 V HA 0.854 4.973 4.120 -0.002 0.000 0.314 192 V C -0.000 175.883 176.094 -0.351 0.000 1.084 192 V CA -0.037 62.060 62.300 -0.338 0.000 0.963 192 V CB 1.745 33.348 31.823 -0.367 0.000 1.025 192 V HN 1.264 nan 8.190 nan 0.000 0.432 193 Q N 2.048 121.698 119.800 -0.249 0.000 2.235 193 Q HA 0.545 4.884 4.340 -0.002 0.000 0.250 193 Q C -0.813 175.037 176.000 -0.251 0.000 0.909 193 Q CA -0.613 55.053 55.803 -0.230 0.000 0.910 193 Q CB 1.569 30.218 28.738 -0.149 0.000 1.223 193 Q HN 0.868 nan 8.270 nan 0.000 0.432 194 K N 3.007 123.197 120.400 -0.350 0.000 2.443 194 K HA 0.280 4.599 4.320 -0.002 0.000 0.252 194 K C -1.294 175.180 176.600 -0.209 0.000 0.933 194 K CA -0.697 55.392 56.287 -0.330 0.000 0.792 194 K CB 1.584 33.769 32.500 -0.525 0.000 1.185 194 K HN 0.498 nan 8.250 nan 0.000 0.425 195 K N 2.813 123.178 120.400 -0.059 0.000 2.382 195 K HA 0.119 4.438 4.320 -0.002 0.000 0.275 195 K C -0.988 175.690 176.600 0.131 0.000 1.009 195 K CA -0.438 55.866 56.287 0.028 0.000 0.970 195 K CB 0.503 33.016 32.500 0.021 0.000 0.934 195 K HN 0.615 nan 8.250 nan 0.000 0.479 196 C N 4.734 124.134 119.300 0.167 0.000 2.442 196 C HA 0.165 4.623 4.460 -0.002 0.000 0.362 196 C C 0.931 175.983 174.990 0.103 0.000 1.242 196 C CA -0.294 58.835 59.018 0.184 0.000 1.741 196 C CB -0.915 26.905 27.740 0.134 0.000 2.378 196 C HN 0.934 nan 8.230 nan 0.000 0.549 197 E N 0.354 120.613 120.200 0.099 0.000 2.571 197 E HA 0.016 4.364 4.350 -0.002 0.000 0.204 197 E C 0.899 177.527 176.600 0.047 0.000 0.851 197 E CA 0.132 56.569 56.400 0.062 0.000 1.358 197 E CB 0.124 29.857 29.700 0.056 0.000 1.327 197 E HN 0.750 nan 8.360 nan 0.000 0.665 198 T N -0.914 113.670 114.554 0.050 0.000 2.788 198 T HA 0.229 4.577 4.350 -0.002 0.000 0.287 198 T C 1.483 176.192 174.700 0.015 0.000 1.007 198 T CA -0.465 61.653 62.100 0.030 0.000 1.005 198 T CB 0.916 69.800 68.868 0.028 0.000 1.012 198 T HN -0.029 nan 8.240 nan 0.000 0.530 199 I N 0.643 121.217 120.570 0.006 0.000 2.151 199 I HA -0.210 3.959 4.170 -0.002 0.000 0.243 199 I C 2.684 178.794 176.117 -0.012 0.000 1.080 199 I CA 1.740 63.039 61.300 -0.002 0.000 1.339 199 I CB -0.515 37.481 38.000 -0.005 0.000 1.039 199 I HN 0.703 nan 8.210 nan 0.000 0.409 200 E N 0.788 120.975 120.200 -0.021 0.000 2.110 200 E HA -0.215 4.133 4.350 -0.002 0.000 0.193 200 E C 2.046 178.605 176.600 -0.068 0.000 0.988 200 E CA 1.125 57.499 56.400 -0.044 0.000 0.804 200 E CB -0.170 29.500 29.700 -0.051 0.000 0.745 200 E HN 0.491 nan 8.360 nan 0.000 0.458 201 E N -0.238 119.926 120.200 -0.059 0.000 2.204 201 E HA -0.072 4.277 4.350 -0.002 0.000 0.194 201 E C 1.636 178.214 176.600 -0.038 0.000 0.989 201 E CA 0.697 57.044 56.400 -0.089 0.000 0.824 201 E CB 0.060 29.762 29.700 0.005 0.000 0.756 201 E HN 0.304 nan 8.360 nan 0.000 0.477 202 I N 1.097 121.667 120.570 -0.002 0.000 3.645 202 I HA -0.055 4.114 4.170 -0.002 0.000 0.300 202 I C 1.112 177.250 176.117 0.035 0.000 1.260 202 I CA -0.145 61.171 61.300 0.025 0.000 1.365 202 I CB 0.173 38.190 38.000 0.027 0.000 1.077 202 I HN 0.090 nan 8.210 nan 0.000 0.439 203 Q N 1.620 121.426 119.800 0.010 0.000 2.394 203 Q HA 0.083 4.421 4.340 -0.002 0.000 0.248 203 Q C -0.181 175.826 176.000 0.012 0.000 0.992 203 Q CA -0.254 55.547 55.803 -0.003 0.000 0.888 203 Q CB 0.753 29.477 28.738 -0.024 0.000 1.257 203 Q HN 0.039 nan 8.270 nan 0.000 0.462 204 N N 1.797 120.456 118.700 -0.069 0.000 2.485 204 N HA 0.071 4.810 4.740 -0.002 0.000 0.243 204 N C 0.247 175.665 175.510 -0.153 0.000 0.987 204 N CA -0.436 52.495 53.050 -0.199 0.000 0.940 204 N CB 1.631 39.801 38.487 -0.527 0.000 1.122 204 N HN 0.624 nan 8.380 nan 0.000 0.509 205 V N 0.793 120.662 119.914 -0.074 0.000 3.573 205 V HA 0.175 4.294 4.120 -0.002 0.000 0.270 205 V C 0.361 176.411 176.094 -0.074 0.000 1.221 205 V CA 0.100 62.366 62.300 -0.056 0.000 1.163 205 V CB -0.886 30.927 31.823 -0.017 0.000 0.847 205 V HN 0.589 nan 8.190 nan 0.000 0.468 206 K N 1.283 121.603 120.400 -0.133 0.000 3.393 206 K HA -0.173 4.146 4.320 -0.002 0.000 0.272 206 K C 1.127 177.676 176.600 -0.085 0.000 1.004 206 K CA 1.023 57.205 56.287 -0.174 0.000 0.764 206 K CB -2.348 30.054 32.500 -0.164 0.000 1.373 206 K HN 0.961 nan 8.250 nan 0.000 0.458 207 S N -1.076 114.637 115.700 0.021 0.000 2.522 207 S HA -0.018 4.451 4.470 -0.002 0.000 0.227 207 S C 0.613 175.351 174.600 0.230 0.000 0.986 207 S CA 0.697 58.980 58.200 0.137 0.000 0.929 207 S CB -0.427 62.901 63.200 0.214 0.000 0.769 207 S HN 0.489 nan 8.310 nan 0.000 0.529 208 Y N -1.189 119.166 120.300 0.093 0.000 2.588 208 Y HA 0.772 5.320 4.550 -0.002 0.000 0.343 208 Y C -1.658 174.293 175.900 0.085 0.000 1.065 208 Y CA -1.794 56.372 58.100 0.110 0.000 1.038 208 Y CB 0.821 39.388 38.460 0.179 0.000 1.297 208 Y HN -0.072 nan 8.280 nan 0.000 0.467 209 D N 1.853 122.310 120.400 0.096 0.000 2.408 209 D HA 0.251 4.890 4.640 -0.002 0.000 0.261 209 D C -1.842 174.553 176.300 0.157 0.000 1.190 209 D CA 0.090 54.096 54.000 0.009 0.000 0.910 209 D CB 0.484 41.289 40.800 0.008 0.000 1.097 209 D HN 0.719 nan 8.370 nan 0.000 0.522 210 D N 3.065 123.613 120.400 0.247 0.000 2.354 210 D HA 0.075 4.713 4.640 -0.002 0.000 0.230 210 D C -0.225 176.250 176.300 0.292 0.000 1.361 210 D CA -0.287 53.882 54.000 0.283 0.000 0.992 210 D CB 1.198 42.201 40.800 0.338 0.000 1.409 210 D HN 0.088 nan 8.370 nan 0.000 0.573 211 D N 1.121 121.626 120.400 0.175 0.000 2.371 211 D HA -0.076 4.563 4.640 -0.002 0.000 0.221 211 D C 1.949 178.357 176.300 0.179 0.000 0.986 211 D CA 0.863 54.955 54.000 0.153 0.000 0.899 211 D CB 0.271 41.124 40.800 0.089 0.000 0.902 211 D HN 0.539 nan 8.370 nan 0.000 0.530 212 T N -2.328 112.351 114.554 0.208 0.000 3.118 212 T HA 0.032 4.381 4.350 -0.002 0.000 0.260 212 T C 0.855 175.702 174.700 0.246 0.000 1.139 212 T CA 0.009 62.246 62.100 0.228 0.000 1.085 212 T CB 0.067 69.092 68.868 0.261 0.000 0.934 212 T HN -0.189 nan 8.240 nan 0.000 0.518 213 V N 3.770 123.840 119.914 0.260 0.000 2.294 213 V HA 0.375 4.494 4.120 -0.002 0.000 0.272 213 V C -2.414 173.830 176.094 0.250 0.000 1.027 213 V CA -2.227 60.181 62.300 0.180 0.000 0.823 213 V CB 0.868 32.770 31.823 0.132 0.000 1.030 213 V HN 0.240 nan 8.190 nan 0.000 0.457 214 P HA 0.033 nan 4.420 nan 0.000 0.265 214 P C -0.669 176.765 177.300 0.222 0.000 1.193 214 P CA 0.012 63.215 63.100 0.171 0.000 0.765 214 P CB 0.217 31.967 31.700 0.083 0.000 0.823 215 Y N 3.871 124.274 120.300 0.171 0.000 2.425 215 Y HA 0.249 4.798 4.550 -0.002 0.000 0.331 215 Y C -0.304 175.639 175.900 0.073 0.000 1.157 215 Y CA 0.060 58.261 58.100 0.168 0.000 1.372 215 Y CB 0.579 39.117 38.460 0.131 0.000 1.253 215 Y HN 0.079 nan 8.280 nan 0.000 0.536 216 V N 7.737 127.286 119.914 -0.608 0.000 2.347 216 V HA 0.204 4.323 4.120 -0.002 0.000 0.280 216 V C -0.288 175.414 176.094 -0.654 0.000 1.021 216 V CA -1.221 60.812 62.300 -0.445 0.000 0.847 216 V CB 1.160 32.807 31.823 -0.294 0.000 0.990 216 V HN 0.673 nan 8.190 nan 0.000 0.444 217 K N 6.056 126.298 120.400 -0.263 0.000 2.292 217 K HA 0.397 4.716 4.320 -0.002 0.000 0.290 217 K C -0.448 176.109 176.600 -0.072 0.000 1.083 217 K CA -0.443 55.802 56.287 -0.070 0.000 0.918 217 K CB 0.312 32.882 32.500 0.117 0.000 1.089 217 K HN 0.606 nan 8.250 nan 0.000 0.473 218 L N 4.408 125.583 121.223 -0.080 0.000 2.426 218 L HA 0.030 4.369 4.340 -0.002 0.000 0.271 218 L C 1.300 178.177 176.870 0.011 0.000 1.169 218 L CA 0.111 54.927 54.840 -0.040 0.000 0.836 218 L CB 0.750 42.796 42.059 -0.022 0.000 1.112 218 L HN 0.766 nan 8.230 nan 0.000 0.465 219 E N 0.797 121.005 120.200 0.012 0.000 2.190 219 E HA -0.018 4.331 4.350 -0.002 0.000 0.191 219 E C 0.200 176.833 176.600 0.055 0.000 0.978 219 E CA 0.575 56.991 56.400 0.027 0.000 0.839 219 E CB 0.452 30.157 29.700 0.008 0.000 0.787 219 E HN 0.731 nan 8.360 nan 0.000 0.473 220 S N -0.651 115.087 115.700 0.063 0.000 2.607 220 S HA 0.530 4.998 4.470 -0.002 0.000 0.273 220 S C -1.092 173.606 174.600 0.162 0.000 1.148 220 S CA -1.097 57.158 58.200 0.092 0.000 0.833 220 S CB 1.206 64.408 63.200 0.004 0.000 1.130 220 S HN 0.225 nan 8.310 nan 0.000 0.470 221 Y N -0.715 119.578 120.300 -0.011 0.000 2.669 221 Y HA 0.844 5.392 4.550 -0.002 0.000 0.335 221 Y C -0.713 175.191 175.900 0.006 0.000 1.116 221 Y CA -1.407 56.686 58.100 -0.011 0.000 1.081 221 Y CB 0.942 39.405 38.460 0.006 0.000 1.297 221 Y HN 0.816 nan 8.280 nan 0.000 0.484 222 R N 0.656 121.223 120.500 0.111 0.000 2.711 222 R HA 0.495 4.834 4.340 -0.002 0.000 0.284 222 R C -1.521 174.901 176.300 0.203 0.000 0.968 222 R CA -1.009 55.084 56.100 -0.012 0.000 0.924 222 R CB 1.861 32.139 30.300 -0.037 0.000 1.162 222 R HN 1.039 nan 8.270 nan 0.000 0.465 223 H N -0.366 118.742 119.070 0.063 0.000 2.980 223 H HA 0.483 5.037 4.556 -0.002 0.000 0.367 223 H C -1.147 174.243 175.328 0.103 0.000 1.206 223 H CA -0.924 55.267 56.048 0.238 0.000 1.126 223 H CB 1.055 30.975 29.762 0.263 0.000 1.838 223 H HN 0.281 nan 8.280 nan 0.000 0.552 224 L N 1.557 122.906 121.223 0.210 0.000 2.399 224 L HA 0.383 4.722 4.340 -0.002 0.000 0.265 224 L C 0.660 177.658 176.870 0.214 0.000 1.089 224 L CA -0.920 53.905 54.840 -0.025 0.000 0.802 224 L CB 1.761 43.643 42.059 -0.295 0.000 1.180 224 L HN 0.805 nan 8.230 nan 0.000 0.454 225 V N -3.786 116.176 119.914 0.079 0.000 3.330 225 V HA 0.460 4.578 4.120 -0.002 0.000 0.309 225 V C -0.430 175.721 176.094 0.095 0.000 1.481 225 V CA -0.089 62.298 62.300 0.146 0.000 1.068 225 V CB 0.538 32.420 31.823 0.097 0.000 0.935 225 V HN 0.803 nan 8.190 nan 0.000 0.453 226 D N 0.137 120.553 120.400 0.027 0.000 2.671 226 D HA 0.240 4.879 4.640 -0.002 0.000 0.273 226 D C -1.198 174.928 176.300 -0.291 0.000 1.264 226 D CA -0.515 53.460 54.000 -0.042 0.000 0.788 226 D CB 1.912 42.654 40.800 -0.096 0.000 1.324 226 D HN 0.049 nan 8.370 nan 0.000 0.424 227 N N 1.206 119.630 118.700 -0.461 0.000 2.447 227 N HA 0.107 4.846 4.740 -0.002 0.000 0.263 227 N C -1.550 173.417 175.510 -0.905 0.000 1.226 227 N CA -0.885 51.522 53.050 -1.072 0.000 0.906 227 N CB 1.025 39.187 38.487 -0.542 0.000 1.060 227 N HN 0.164 nan 8.380 nan 0.000 0.468 228 P HA 0.087 nan 4.420 nan 0.000 0.236 228 P C -0.383 176.317 177.300 -1.000 0.000 1.177 228 P CA 0.148 62.587 63.100 -1.100 0.000 0.773 228 P CB -0.141 30.690 31.700 -1.449 0.000 0.878 229 C N -1.345 117.527 119.300 -0.714 0.000 4.484 229 C HA -0.137 4.321 4.460 -0.002 0.000 0.308 229 C C -0.046 174.900 174.990 -0.074 0.000 1.291 229 C CA -0.332 58.494 59.018 -0.320 0.000 2.078 229 C CB -3.523 24.096 27.740 -0.202 0.000 1.257 229 C HN 0.152 nan 8.230 nan 0.000 0.736 230 F N 0.038 119.931 119.950 -0.094 0.000 2.507 230 F HA 0.834 5.359 4.527 -0.003 0.000 0.327 230 F C 0.439 176.235 175.800 -0.008 0.000 1.068 230 F CA -1.616 56.363 58.000 -0.034 0.000 0.965 230 F CB 0.793 39.789 39.000 -0.006 0.000 1.192 230 F HN 0.005 nan 8.300 nan 0.000 0.476 231 L N 3.148 124.484 121.223 0.188 0.000 2.334 231 L HA 0.700 5.039 4.340 -0.002 0.000 0.276 231 L C -1.318 175.579 176.870 0.045 0.000 1.014 231 L CA -0.994 53.899 54.840 0.089 0.000 0.815 231 L CB 2.129 44.212 42.059 0.040 0.000 1.268 231 L HN 0.417 nan 8.230 nan 0.000 0.428 232 L N 2.506 123.748 121.223 0.033 0.000 2.676 232 L HA 0.442 4.781 4.340 -0.002 0.000 0.262 232 L C -1.133 175.725 176.870 -0.019 0.000 0.965 232 L CA -0.194 54.641 54.840 -0.009 0.000 0.920 232 L CB 1.300 43.359 42.059 0.001 0.000 1.260 232 L HN 0.398 nan 8.230 nan 0.000 0.422 233 D N 3.006 123.389 120.400 -0.028 0.000 2.344 233 D HA 0.515 5.154 4.640 -0.002 0.000 0.244 233 D C 0.284 176.558 176.300 -0.044 0.000 1.134 233 D CA 0.407 54.393 54.000 -0.022 0.000 0.930 233 D CB 1.584 42.380 40.800 -0.007 0.000 1.175 233 D HN 0.756 nan 8.370 nan 0.000 0.437 234 A N 0.466 123.263 122.820 -0.038 0.000 2.584 234 A HA 0.401 4.720 4.320 -0.002 0.000 0.239 234 A C 1.454 179.025 177.584 -0.022 0.000 1.043 234 A CA 0.770 52.771 52.037 -0.059 0.000 0.756 234 A CB -0.483 18.522 19.000 0.009 0.000 0.963 234 A HN 0.879 nan 8.150 nan 0.000 0.511 235 G N 1.612 110.386 108.800 -0.044 0.000 2.179 235 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.260 235 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.260 235 G C 0.928 175.798 174.900 -0.051 0.000 0.977 235 G CA 0.632 45.721 45.100 -0.019 0.000 0.641 235 G HN 2.033 nan 8.290 nan 0.000 0.533 236 G N -0.506 108.249 108.800 -0.074 0.000 2.503 236 G HA2 0.573 4.532 3.960 -0.002 0.000 0.257 236 G HA3 0.573 4.532 3.960 -0.002 0.000 0.257 236 G C -0.183 174.637 174.900 -0.134 0.000 1.214 236 G CA -0.407 44.640 45.100 -0.088 0.000 0.839 236 G HN 0.712 nan 8.290 nan 0.000 0.559 237 I N 1.068 121.551 120.570 -0.145 0.000 2.447 237 I HA 0.476 4.645 4.170 -0.002 0.000 0.287 237 I C 0.616 176.616 176.117 -0.195 0.000 1.023 237 I CA -0.639 60.547 61.300 -0.188 0.000 1.083 237 I CB 2.202 40.095 38.000 -0.179 0.000 1.245 237 I HN 0.620 nan 8.210 nan 0.000 0.434 238 G N 4.774 113.443 108.800 -0.218 0.000 2.568 238 G HA2 0.753 4.712 3.960 -0.002 0.000 0.313 238 G HA3 0.753 4.712 3.960 -0.002 0.000 0.313 238 G C -1.326 173.424 174.900 -0.250 0.000 1.227 238 G CA -0.537 44.425 45.100 -0.231 0.000 0.979 238 G HN 0.307 nan 8.290 nan 0.000 0.486 239 V N 0.644 120.398 119.914 -0.267 0.000 2.577 239 V HA 0.476 4.595 4.120 -0.002 0.000 0.303 239 V C -0.454 175.429 176.094 -0.352 0.000 1.042 239 V CA -0.494 61.639 62.300 -0.277 0.000 0.872 239 V CB 1.458 33.145 31.823 -0.226 0.000 0.998 239 V HN 0.587 nan 8.190 nan 0.000 0.423 240 L N 3.554 124.488 121.223 -0.482 0.000 2.346 240 L HA 0.851 5.190 4.340 -0.002 0.000 0.276 240 L C 0.235 176.756 176.870 -0.582 0.000 1.006 240 L CA 0.125 54.515 54.840 -0.751 0.000 0.817 240 L CB 2.001 43.106 42.059 -1.591 0.000 1.272 240 L HN 0.766 nan 8.230 nan 0.000 0.421 241 S N 0.879 116.365 115.700 -0.357 0.000 3.888 241 S HA 0.661 5.130 4.470 -0.002 0.000 0.307 241 S C -1.919 172.421 174.600 -0.433 0.000 1.122 241 S CA -0.336 57.682 58.200 -0.304 0.000 1.197 241 S CB 0.909 64.028 63.200 -0.134 0.000 1.533 241 S HN 0.371 nan 8.310 nan 0.000 0.696 242 Y N 0.317 120.676 120.300 0.099 0.000 2.534 242 Y HA 0.729 5.278 4.550 -0.001 0.000 0.345 242 Y C 0.111 175.972 175.900 -0.064 0.000 1.031 242 Y CA -0.645 57.492 58.100 0.063 0.000 1.022 242 Y CB 1.679 40.169 38.460 0.050 0.000 1.292 242 Y HN 0.779 nan 8.280 nan 0.000 0.459 243 A N 0.296 123.149 122.820 0.055 0.000 2.340 243 A HA 0.497 4.816 4.320 -0.002 0.000 0.268 243 A C -0.342 177.175 177.584 -0.112 0.000 1.100 243 A CA -0.383 51.532 52.037 -0.203 0.000 0.803 243 A CB -0.529 18.248 19.000 -0.372 0.000 1.043 243 A HN 1.104 nan 8.150 nan 0.000 0.488 244 H N 0.577 119.681 119.070 0.057 0.000 2.741 244 H HA -0.172 4.383 4.556 -0.002 0.000 0.305 244 H C 0.151 175.582 175.328 0.171 0.000 1.169 244 H CA 0.892 57.004 56.048 0.107 0.000 1.144 244 H CB -2.082 27.732 29.762 0.087 0.000 1.397 244 H HN 0.923 nan 8.280 nan 0.000 0.409 245 H N -2.264 116.872 119.070 0.111 0.000 2.822 245 H HA -0.194 4.361 4.556 -0.002 0.000 0.295 245 H C 0.265 175.605 175.328 0.019 0.000 1.151 245 H CA 1.133 57.218 56.048 0.062 0.000 1.151 245 H CB -0.922 28.869 29.762 0.048 0.000 1.343 245 H HN 0.590 nan 8.280 nan 0.000 0.382 246 N N 0.744 119.508 118.700 0.106 0.000 2.483 246 N HA 0.114 4.852 4.740 -0.002 0.000 0.267 246 N C 1.112 176.581 175.510 -0.067 0.000 0.998 246 N CA -0.681 52.394 53.050 0.042 0.000 0.918 246 N CB 0.418 38.973 38.487 0.113 0.000 1.215 246 N HN -0.036 nan 8.380 nan 0.000 0.500 247 I N 1.318 121.727 120.570 -0.267 0.000 2.423 247 I HA -0.167 4.002 4.170 -0.002 0.000 0.254 247 I C 0.690 176.767 176.117 -0.066 0.000 1.151 247 I CA 1.000 62.019 61.300 -0.469 0.000 1.421 247 I CB -0.475 37.286 38.000 -0.399 0.000 1.079 247 I HN 0.527 nan 8.210 nan 0.000 0.431 248 D N 1.052 121.441 120.400 -0.019 0.000 2.363 248 D HA -0.038 4.601 4.640 -0.002 0.000 0.226 248 D C 0.491 176.830 176.300 0.065 0.000 1.020 248 D CA 0.465 54.474 54.000 0.014 0.000 0.892 248 D CB 0.074 40.874 40.800 0.000 0.000 0.900 248 D HN 0.495 nan 8.370 nan 0.000 0.531 249 E N 1.474 121.760 120.200 0.143 0.000 3.588 249 E HA 0.157 4.506 4.350 -0.002 0.000 0.213 249 E C -2.450 174.278 176.600 0.213 0.000 1.168 249 E CA -1.612 54.883 56.400 0.157 0.000 1.254 249 E CB 1.241 31.042 29.700 0.168 0.000 1.302 249 E HN 0.119 nan 8.360 nan 0.000 0.429 250 P HA 0.106 nan 4.420 nan 0.000 0.268 250 P C -0.675 176.722 177.300 0.161 0.000 1.205 250 P CA 0.118 63.240 63.100 0.038 0.000 0.771 250 P CB 1.388 32.829 31.700 -0.432 0.000 0.858 251 A N 2.989 125.953 122.820 0.240 0.000 2.587 251 A HA 0.606 4.925 4.320 -0.002 0.000 0.293 251 A C -1.468 176.129 177.584 0.021 0.000 1.087 251 A CA -0.783 51.333 52.037 0.131 0.000 0.692 251 A CB 1.203 20.201 19.000 -0.002 0.000 1.291 251 A HN 0.517 nan 8.150 nan 0.000 0.407 252 L N 0.453 121.515 121.223 -0.268 0.000 2.289 252 L HA 0.707 5.046 4.340 -0.002 0.000 0.285 252 L C 0.082 176.743 176.870 -0.348 0.000 1.049 252 L CA -0.139 54.436 54.840 -0.441 0.000 0.804 252 L CB 1.267 42.770 42.059 -0.927 0.000 1.195 252 L HN 0.727 nan 8.230 nan 0.000 0.428 253 E N 3.936 123.957 120.200 -0.298 0.000 2.129 253 E HA 0.152 4.501 4.350 -0.002 0.000 0.283 253 E C 0.415 176.870 176.600 -0.241 0.000 1.080 253 E CA 0.273 56.532 56.400 -0.236 0.000 0.867 253 E CB 0.523 30.098 29.700 -0.209 0.000 1.056 253 E HN 0.774 nan 8.360 nan 0.000 0.404 254 L N 3.392 124.488 121.223 -0.210 0.000 2.201 254 L HA -0.085 4.254 4.340 -0.002 0.000 0.212 254 L C 1.802 178.574 176.870 -0.163 0.000 1.105 254 L CA 1.142 55.866 54.840 -0.194 0.000 0.775 254 L CB -0.272 41.692 42.059 -0.158 0.000 0.913 254 L HN 0.642 nan 8.230 nan 0.000 0.440 255 A N -0.128 122.613 122.820 -0.132 0.000 2.235 255 A HA 0.301 4.619 4.320 -0.002 0.000 0.208 255 A C 1.638 179.145 177.584 -0.129 0.000 1.172 255 A CA 0.691 52.672 52.037 -0.093 0.000 0.786 255 A CB -0.703 18.297 19.000 -0.000 0.000 0.804 255 A HN 0.477 nan 8.150 nan 0.000 0.479 256 G N 0.585 109.278 108.800 -0.179 0.000 2.614 256 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.303 256 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.303 256 G C -0.848 173.920 174.900 -0.220 0.000 1.270 256 G CA 0.464 45.441 45.100 -0.205 0.000 0.988 256 G HN 0.411 nan 8.290 nan 0.000 0.551 257 P HA 0.195 nan 4.420 nan 0.000 0.249 257 P C 0.553 177.472 177.300 -0.635 0.000 1.229 257 P CA 0.175 63.058 63.100 -0.362 0.000 0.788 257 P CB 0.027 31.525 31.700 -0.337 0.000 1.072 258 F N 3.139 122.663 119.950 -0.711 0.000 2.538 258 F HA 0.239 4.766 4.527 -0.001 0.000 0.371 258 F C 0.143 175.725 175.800 -0.363 0.000 1.087 258 F CA -0.116 57.419 58.000 -0.775 0.000 1.250 258 F CB 0.552 39.281 39.000 -0.450 0.000 1.110 258 F HN -0.212 nan 8.300 nan 0.000 0.570 259 V N 2.089 121.433 119.914 -0.950 0.000 2.962 259 V HA 0.583 4.702 4.120 -0.002 0.000 0.313 259 V C -0.362 175.240 176.094 -0.820 0.000 1.099 259 V CA -0.998 60.950 62.300 -0.587 0.000 0.971 259 V CB 1.279 32.972 31.823 -0.217 0.000 1.028 259 V HN 0.730 nan 8.190 nan 0.000 0.430 260 S N 3.809 119.269 115.700 -0.400 0.000 2.549 260 S HA 0.434 4.903 4.470 -0.002 0.000 0.279 260 S C -2.235 172.282 174.600 -0.139 0.000 1.321 260 S CA -0.266 57.812 58.200 -0.202 0.000 1.054 260 S CB 0.239 63.441 63.200 0.003 0.000 0.899 260 S HN 0.859 nan 8.310 nan 0.000 0.497 261 P HA 0.177 nan 4.420 nan 0.000 0.264 261 P C -2.487 174.790 177.300 -0.039 0.000 1.183 261 P CA -0.857 62.205 63.100 -0.062 0.000 0.763 261 P CB -0.402 31.280 31.700 -0.031 0.000 0.807 262 P HA 0.245 nan 4.420 nan 0.000 0.271 262 P C -1.555 175.736 177.300 -0.015 0.000 1.218 262 P CA 0.423 63.509 63.100 -0.024 0.000 0.780 262 P CB 1.011 32.697 31.700 -0.023 0.000 0.901 263 E N 0.000 120.195 120.200 -0.008 0.000 2.725 263 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 263 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 263 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440