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 3a18_1_D DATA FIRST_RESID 1 DATA SEQUENCE MESAIGEHLQ CPRTLTRRVP DTYTPPFPMW VGRADDALQQ VVMGYLGVQF DATA SEQUENCE RDEDQRPAAL QAMRDIVAGF DLPDGPAHHD LTHHIDNQGY ENLIVVGYWK DATA SEQUENCE DVSSQHRWST STPIASWWES EDRLSDGLGF FREIVAPRAE QFETLYAFQE DATA SEQUENCE DLPGVGAVMD GISGEINEHG YWGSMRERFP ISQTDWMQAS GELRVIAGDP DATA SEQUENCE AVGGRVVVRG HDNIALIRSG QDWADAEADE RSLYLDEILP TLQSGMDFLR DATA SEQUENCE DNGPAVGCYS NRFVRNIDID GNFLDLSYNI GHWASLDQLE RWSESHPTHL DATA SEQUENCE RIFTTFFRVA AGLSKLRLYH EVSVFDAADQ LYEYINCHPG TGMLRDAVTI DATA SEQUENCE AE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 E N 1.070 121.275 120.200 0.007 0.000 2.383 2 E HA 0.281 4.634 4.350 0.006 0.000 0.264 2 E C -0.599 176.011 176.600 0.017 0.000 1.050 2 E CA -0.048 56.362 56.400 0.016 0.000 0.896 2 E CB 1.487 31.204 29.700 0.028 0.000 0.982 2 E HN 0.424 nan 8.360 nan 0.000 0.424 3 S N 0.929 116.639 115.700 0.017 0.000 2.554 3 S HA 0.334 4.807 4.470 0.006 0.000 0.278 3 S C 0.855 175.462 174.600 0.011 0.000 1.242 3 S CA -0.092 58.117 58.200 0.015 0.000 1.051 3 S CB 1.407 64.611 63.200 0.007 0.000 0.986 3 S HN 0.576 nan 8.310 nan 0.000 0.502 4 A N 4.800 127.623 122.820 0.006 0.000 2.019 4 A HA 0.122 4.446 4.320 0.006 0.000 0.219 4 A C 0.827 178.391 177.584 -0.034 0.000 1.164 4 A CA 0.871 52.901 52.037 -0.011 0.000 0.644 4 A CB -0.701 18.286 19.000 -0.022 0.000 0.805 4 A HN 0.825 nan 8.150 nan 0.000 0.449 5 I N 1.052 121.599 120.570 -0.037 0.000 2.396 5 I HA 0.250 4.424 4.170 0.006 0.000 0.289 5 I C 1.170 177.257 176.117 -0.049 0.000 1.056 5 I CA -0.395 60.866 61.300 -0.065 0.000 1.365 5 I CB 0.816 38.777 38.000 -0.064 0.000 1.407 5 I HN 0.222 nan 8.210 nan 0.000 0.509 6 G N 4.304 113.069 108.800 -0.059 0.000 2.414 6 G HA2 -0.053 3.910 3.960 0.006 0.000 0.236 6 G HA3 -0.053 3.910 3.960 0.006 0.000 0.236 6 G C 0.790 175.687 174.900 -0.006 0.000 1.293 6 G CA -0.253 44.851 45.100 0.006 0.000 0.869 6 G HN 0.878 nan 8.290 nan 0.000 0.556 7 E N 0.882 121.118 120.200 0.061 0.000 2.086 7 E HA -0.343 4.011 4.350 0.006 0.000 0.200 7 E C 2.001 178.630 176.600 0.048 0.000 1.012 7 E CA 2.157 58.587 56.400 0.049 0.000 0.812 7 E CB -0.155 29.584 29.700 0.064 0.000 0.743 7 E HN 0.913 nan 8.360 nan 0.000 0.453 8 H N -1.030 118.034 119.070 -0.010 0.000 2.518 8 H HA -0.013 4.546 4.556 0.006 0.000 0.289 8 H C 1.692 177.013 175.328 -0.012 0.000 1.051 8 H CA 1.133 57.176 56.048 -0.008 0.000 1.280 8 H CB -0.095 29.664 29.762 -0.004 0.000 1.380 8 H HN 0.199 nan 8.280 nan 0.000 0.566 9 L N 0.275 121.196 121.223 -0.505 0.000 2.585 9 L HA 0.134 4.478 4.340 0.006 0.000 0.226 9 L C 0.429 177.187 176.870 -0.187 0.000 1.113 9 L CA -0.080 54.512 54.840 -0.413 0.000 0.876 9 L CB 0.063 41.837 42.059 -0.475 0.000 1.072 9 L HN 0.302 nan 8.230 nan 0.000 0.468 10 Q N 0.784 120.511 119.800 -0.123 0.000 2.313 10 Q HA 0.233 4.576 4.340 0.006 0.000 0.266 10 Q C -0.448 175.519 176.000 -0.055 0.000 0.989 10 Q CA -0.088 55.673 55.803 -0.071 0.000 0.890 10 Q CB 1.246 29.959 28.738 -0.042 0.000 1.200 10 Q HN 0.414 nan 8.270 nan 0.000 0.396 11 C N 0.688 119.958 119.300 -0.050 0.000 3.236 11 C HA 0.717 5.180 4.460 0.006 0.000 0.312 11 C C -2.725 172.244 174.990 -0.035 0.000 1.374 11 C CA -2.536 56.458 59.018 -0.039 0.000 1.455 11 C CB 0.509 28.223 27.740 -0.043 0.000 1.834 11 C HN 0.587 nan 8.230 nan 0.000 0.460 12 P HA 0.221 nan 4.420 nan 0.000 0.261 12 P C -0.342 176.935 177.300 -0.038 0.000 1.183 12 P CA 0.657 63.740 63.100 -0.027 0.000 0.761 12 P CB 0.277 31.965 31.700 -0.021 0.000 0.785 13 R N 1.521 121.996 120.500 -0.041 0.000 2.457 13 R HA 0.350 4.694 4.340 0.006 0.000 0.284 13 R C 1.027 177.292 176.300 -0.059 0.000 1.024 13 R CA -0.148 55.918 56.100 -0.057 0.000 1.025 13 R CB 0.781 31.048 30.300 -0.056 0.000 1.063 13 R HN 0.494 nan 8.270 nan 0.000 0.493 14 T N -1.151 113.352 114.554 -0.084 0.000 2.964 14 T HA 0.240 4.593 4.350 0.006 0.000 0.249 14 T C 0.723 175.353 174.700 -0.117 0.000 1.000 14 T CA -0.142 61.910 62.100 -0.081 0.000 0.992 14 T CB 0.344 69.169 68.868 -0.073 0.000 1.087 14 T HN 0.219 nan 8.240 nan 0.000 0.489 15 L N 3.048 124.156 121.223 -0.191 0.000 2.325 15 L HA 0.643 4.987 4.340 0.006 0.000 0.278 15 L C 0.288 177.061 176.870 -0.162 0.000 1.023 15 L CA -0.950 53.734 54.840 -0.260 0.000 0.811 15 L CB 1.769 43.508 42.059 -0.533 0.000 1.249 15 L HN 0.215 nan 8.230 nan 0.000 0.431 16 T N -0.780 113.708 114.554 -0.111 0.000 2.949 16 T HA 0.580 4.934 4.350 0.006 0.000 0.287 16 T C 0.125 174.799 174.700 -0.044 0.000 1.034 16 T CA -1.042 61.021 62.100 -0.061 0.000 1.018 16 T CB 1.597 70.445 68.868 -0.032 0.000 1.135 16 T HN 0.456 nan 8.240 nan 0.000 0.532 17 R N -0.031 120.452 120.500 -0.028 0.000 2.652 17 R HA 0.384 4.727 4.340 0.006 0.000 0.271 17 R C 1.529 177.816 176.300 -0.022 0.000 1.129 17 R CA -0.684 55.409 56.100 -0.011 0.000 1.200 17 R CB 0.420 30.710 30.300 -0.017 0.000 1.146 17 R HN 0.837 nan 8.270 nan 0.000 0.581 18 R N -0.741 119.743 120.500 -0.028 0.000 2.362 18 R HA 0.132 4.475 4.340 0.006 0.000 0.227 18 R C -0.092 176.103 176.300 -0.176 0.000 0.905 18 R CA -0.124 55.944 56.100 -0.054 0.000 1.067 18 R CB 0.139 30.448 30.300 0.015 0.000 1.078 18 R HN 0.327 nan 8.270 nan 0.000 0.516 19 V N -1.462 118.288 119.914 -0.272 0.000 2.680 19 V HA 0.647 4.770 4.120 0.006 0.000 0.309 19 V C -2.500 173.488 176.094 -0.175 0.000 1.052 19 V CA -2.796 59.289 62.300 -0.357 0.000 0.908 19 V CB 1.732 33.062 31.823 -0.822 0.000 1.001 19 V HN -0.021 nan 8.190 nan 0.000 0.431 20 P HA 0.291 nan 4.420 nan 0.000 0.273 20 P C -0.067 177.224 177.300 -0.015 0.000 1.250 20 P CA -0.091 62.983 63.100 -0.045 0.000 0.793 20 P CB 0.785 32.469 31.700 -0.026 0.000 1.011 21 D N -0.366 120.029 120.400 -0.007 0.000 2.263 21 D HA -0.103 4.540 4.640 0.006 0.000 0.208 21 D C 1.636 177.945 176.300 0.015 0.000 0.971 21 D CA 1.598 55.601 54.000 0.005 0.000 0.867 21 D CB -0.561 40.237 40.800 -0.003 0.000 0.929 21 D HN 0.531 nan 8.370 nan 0.000 0.492 22 T N -2.318 112.242 114.554 0.010 0.000 3.160 22 T HA -0.123 4.230 4.350 0.006 0.000 0.257 22 T C 0.907 175.601 174.700 -0.009 0.000 1.147 22 T CA -0.369 61.728 62.100 -0.005 0.000 1.064 22 T CB -0.661 68.198 68.868 -0.015 0.000 0.949 22 T HN 0.068 nan 8.240 nan 0.000 0.526 23 Y N 3.138 123.381 120.300 -0.096 0.000 2.717 23 Y HA 0.300 4.853 4.550 0.006 0.000 0.330 23 Y C -0.331 175.505 175.900 -0.108 0.000 1.217 23 Y CA 0.236 58.262 58.100 -0.123 0.000 1.506 23 Y CB 0.228 38.575 38.460 -0.188 0.000 1.268 23 Y HN 0.044 nan 8.280 nan 0.000 0.561 24 T N 9.192 123.185 114.554 -0.936 0.000 2.881 24 T HA 0.305 4.658 4.350 0.006 0.000 0.291 24 T C -2.733 171.303 174.700 -1.106 0.000 0.990 24 T CA -1.368 60.268 62.100 -0.774 0.000 0.976 24 T CB 1.409 70.044 68.868 -0.388 0.000 0.970 24 T HN 0.447 nan 8.240 nan 0.000 0.438 25 P HA 0.201 nan 4.420 nan 0.000 0.269 25 P C -1.946 175.031 177.300 -0.537 0.000 1.209 25 P CA -1.172 61.482 63.100 -0.745 0.000 0.776 25 P CB 0.456 31.628 31.700 -0.880 0.000 0.876 26 P HA 0.085 nan 4.420 nan 0.000 0.245 26 P C -0.279 176.963 177.300 -0.096 0.000 1.206 26 P CA 0.692 63.659 63.100 -0.221 0.000 0.781 26 P CB -0.048 31.636 31.700 -0.026 0.000 0.994 27 F N -2.778 117.108 119.950 -0.106 0.000 2.693 27 F HA 0.737 5.267 4.527 0.006 0.000 0.309 27 F C -3.368 172.404 175.800 -0.046 0.000 1.129 27 F CA -3.463 54.483 58.000 -0.089 0.000 0.948 27 F CB -0.052 38.860 39.000 -0.147 0.000 1.315 27 F HN -0.425 nan 8.300 nan 0.000 0.447 28 P HA 0.433 nan 4.420 nan 0.000 0.280 28 P C -0.879 176.021 177.300 -0.667 0.000 1.244 28 P CA -0.180 62.701 63.100 -0.364 0.000 0.784 28 P CB 0.964 32.406 31.700 -0.431 0.000 0.913 29 M N 1.810 120.805 119.600 -1.007 0.000 2.593 29 M HA 0.493 4.976 4.480 0.006 0.000 0.290 29 M C -1.033 174.723 176.300 -0.908 0.000 1.244 29 M CA -0.387 54.350 55.300 -0.938 0.000 0.857 29 M CB 2.215 34.217 32.600 -0.996 0.000 1.738 29 M HN 0.411 nan 8.290 nan 0.000 0.461 30 W N 0.995 122.230 121.300 -0.109 0.000 2.975 30 W HA 0.786 5.449 4.660 0.006 0.000 0.342 30 W C -0.685 175.844 176.519 0.017 0.000 1.168 30 W CA -0.809 56.514 57.345 -0.037 0.000 1.141 30 W CB 1.604 31.043 29.460 -0.035 0.000 1.445 30 W HN 0.552 nan 8.180 nan 0.000 0.560 31 V N -1.009 119.075 119.914 0.282 0.000 3.102 31 V HA 0.920 5.043 4.120 0.006 0.000 0.312 31 V C -0.058 176.189 176.094 0.255 0.000 1.135 31 V CA -0.960 61.488 62.300 0.248 0.000 1.022 31 V CB 1.074 32.947 31.823 0.084 0.000 1.056 31 V HN 0.635 nan 8.190 nan 0.000 0.436 32 G N 1.939 110.930 108.800 0.318 0.000 2.406 32 G HA2 0.508 4.471 3.960 0.006 0.000 0.251 32 G HA3 0.508 4.471 3.960 0.006 0.000 0.251 32 G C -0.209 174.757 174.900 0.109 0.000 1.271 32 G CA -0.522 44.687 45.100 0.182 0.000 0.859 32 G HN 0.714 nan 8.290 nan 0.000 0.540 33 R N 0.412 120.948 120.500 0.061 0.000 2.589 33 R HA 0.745 5.088 4.340 0.006 0.000 0.293 33 R C -0.362 175.967 176.300 0.049 0.000 0.963 33 R CA -0.545 55.587 56.100 0.053 0.000 0.905 33 R CB 1.945 32.266 30.300 0.035 0.000 1.144 33 R HN 0.704 nan 8.270 nan 0.000 0.459 34 A N 1.698 124.557 122.820 0.065 0.000 2.574 34 A HA 0.419 4.743 4.320 0.006 0.000 0.297 34 A C -0.914 176.669 177.584 -0.000 0.000 1.062 34 A CA -0.894 51.169 52.037 0.043 0.000 0.686 34 A CB 1.414 20.464 19.000 0.083 0.000 1.285 34 A HN 0.719 nan 8.150 nan 0.000 0.403 35 D N 0.184 120.523 120.400 -0.101 0.000 2.425 35 D HA 0.200 4.844 4.640 0.006 0.000 0.274 35 D C 0.619 176.591 176.300 -0.547 0.000 1.242 35 D CA 0.366 54.181 54.000 -0.308 0.000 1.060 35 D CB 0.184 40.868 40.800 -0.194 0.000 1.112 35 D HN 0.461 nan 8.370 nan 0.000 0.561 36 D N -1.360 118.622 120.400 -0.697 0.000 2.371 36 D HA -0.060 4.583 4.640 0.006 0.000 0.221 36 D C 1.646 177.876 176.300 -0.116 0.000 0.986 36 D CA 0.953 54.669 54.000 -0.475 0.000 0.899 36 D CB -0.619 40.041 40.800 -0.233 0.000 0.902 36 D HN 0.410 nan 8.370 nan 0.000 0.530 37 A N 0.037 122.799 122.820 -0.097 0.000 2.067 37 A HA 0.030 4.353 4.320 0.006 0.000 0.219 37 A C 1.300 178.899 177.584 0.025 0.000 1.158 37 A CA 0.240 52.264 52.037 -0.021 0.000 0.661 37 A CB -0.492 18.495 19.000 -0.022 0.000 0.801 37 A HN 0.305 nan 8.150 nan 0.000 0.452 38 L N 0.718 121.964 121.223 0.039 0.000 2.328 38 L HA 0.246 4.590 4.340 0.006 0.000 0.280 38 L C 0.887 177.849 176.870 0.152 0.000 1.111 38 L CA 0.097 55.001 54.840 0.107 0.000 0.909 38 L CB 0.578 42.715 42.059 0.131 0.000 1.277 38 L HN 0.383 nan 8.230 nan 0.000 0.433 39 Q N 2.184 122.068 119.800 0.140 0.000 2.226 39 Q HA 0.139 4.482 4.340 0.006 0.000 0.199 39 Q C 0.101 176.204 176.000 0.172 0.000 0.945 39 Q CA 0.536 56.426 55.803 0.146 0.000 0.861 39 Q CB 0.533 29.337 28.738 0.109 0.000 0.953 39 Q HN 0.656 nan 8.270 nan 0.000 0.490 40 Q N 0.632 120.541 119.800 0.182 0.000 2.313 40 Q HA 0.371 4.715 4.340 0.006 0.000 0.260 40 Q C -1.626 174.494 176.000 0.199 0.000 0.972 40 Q CA -0.555 55.371 55.803 0.205 0.000 0.886 40 Q CB 2.258 31.087 28.738 0.151 0.000 1.373 40 Q HN 0.102 nan 8.270 nan 0.000 0.416 41 V N 0.155 120.209 119.914 0.234 0.000 2.975 41 V HA 0.853 4.977 4.120 0.006 0.000 0.318 41 V C -0.508 175.680 176.094 0.158 0.000 1.077 41 V CA -0.627 61.787 62.300 0.190 0.000 1.000 41 V CB 1.812 33.723 31.823 0.147 0.000 1.066 41 V HN 0.483 nan 8.190 nan 0.000 0.452 42 V N 3.195 123.210 119.914 0.168 0.000 2.448 42 V HA 0.525 4.648 4.120 0.006 0.000 0.295 42 V C -0.126 176.055 176.094 0.144 0.000 1.025 42 V CA -0.395 61.964 62.300 0.098 0.000 0.859 42 V CB 1.457 33.245 31.823 -0.059 0.000 0.988 42 V HN 0.927 nan 8.190 nan 0.000 0.431 43 M N 4.188 123.811 119.600 0.038 0.000 2.066 43 M HA 0.577 5.060 4.480 0.006 0.000 0.340 43 M C 0.372 176.648 176.300 -0.040 0.000 1.053 43 M CA -0.121 55.113 55.300 -0.110 0.000 0.983 43 M CB 1.642 34.250 32.600 0.014 0.000 1.520 43 M HN 0.748 nan 8.290 nan 0.000 0.428 44 G N 3.087 111.852 108.800 -0.060 0.000 2.468 44 G HA2 0.563 4.527 3.960 0.006 0.000 0.315 44 G HA3 0.563 4.527 3.960 0.006 0.000 0.315 44 G C -1.567 173.350 174.900 0.028 0.000 1.203 44 G CA -0.249 44.895 45.100 0.072 0.000 0.962 44 G HN 0.567 nan 8.290 nan 0.000 0.476 45 Y N 2.289 122.672 120.300 0.139 0.000 2.404 45 Y HA 0.446 4.999 4.550 0.006 0.000 0.344 45 Y C -0.127 175.895 175.900 0.203 0.000 0.970 45 Y CA -0.767 57.463 58.100 0.218 0.000 1.180 45 Y CB 1.742 40.396 38.460 0.322 0.000 1.138 45 Y HN 0.238 nan 8.280 nan 0.000 0.510 46 L N 3.749 125.109 121.223 0.228 0.000 2.298 46 L HA 0.673 5.017 4.340 0.006 0.000 0.284 46 L C 0.470 177.260 176.870 -0.132 0.000 1.013 46 L CA -0.346 54.523 54.840 0.049 0.000 0.824 46 L CB 1.477 43.577 42.059 0.067 0.000 1.221 46 L HN 0.715 nan 8.230 nan 0.000 0.418 47 G N 2.405 110.819 108.800 -0.644 0.000 2.432 47 G HA2 0.702 4.665 3.960 0.006 0.000 0.331 47 G HA3 0.702 4.665 3.960 0.006 0.000 0.331 47 G C -1.427 173.164 174.900 -0.515 0.000 1.170 47 G CA -0.507 43.959 45.100 -1.057 0.000 0.943 47 G HN 0.264 nan 8.290 nan 0.000 0.483 48 V N 0.848 120.656 119.914 -0.176 0.000 2.531 48 V HA 0.532 4.655 4.120 0.006 0.000 0.301 48 V C -0.251 175.904 176.094 0.102 0.000 1.034 48 V CA -0.716 61.568 62.300 -0.027 0.000 0.865 48 V CB 1.466 33.339 31.823 0.084 0.000 0.995 48 V HN 0.854 nan 8.190 nan 0.000 0.424 49 Q N 4.553 124.415 119.800 0.104 0.000 2.353 49 Q HA 0.797 5.140 4.340 0.006 0.000 0.268 49 Q C -1.734 174.462 176.000 0.327 0.000 1.045 49 Q CA -0.575 55.371 55.803 0.239 0.000 0.811 49 Q CB 2.426 31.323 28.738 0.264 0.000 1.305 49 Q HN 0.762 nan 8.270 nan 0.000 0.447 50 F N 0.807 120.852 119.950 0.158 0.000 2.713 50 F HA 0.553 5.084 4.527 0.006 0.000 0.311 50 F C -0.655 175.197 175.800 0.086 0.000 1.141 50 F CA -0.929 57.150 58.000 0.132 0.000 0.939 50 F CB 1.253 40.275 39.000 0.037 0.000 1.325 50 F HN 0.586 nan 8.300 nan 0.000 0.453 51 R N -0.053 120.417 120.500 -0.051 0.000 2.444 51 R HA 0.199 4.542 4.340 0.006 0.000 0.201 51 R C -1.007 175.229 176.300 -0.108 0.000 0.861 51 R CA 0.107 55.988 56.100 -0.366 0.000 1.034 51 R CB 0.202 30.003 30.300 -0.832 0.000 1.347 51 R HN 0.770 nan 8.270 nan 0.000 0.659 52 D N 1.931 122.371 120.400 0.067 0.000 2.350 52 D HA -0.003 4.640 4.640 0.006 0.000 0.249 52 D C 0.678 177.099 176.300 0.201 0.000 1.119 52 D CA 0.094 54.147 54.000 0.087 0.000 0.886 52 D CB 1.840 42.676 40.800 0.060 0.000 1.195 52 D HN 0.115 nan 8.370 nan 0.000 0.437 53 E N 1.751 122.029 120.200 0.130 0.000 2.118 53 E HA -0.230 4.123 4.350 0.006 0.000 0.195 53 E C 0.993 177.644 176.600 0.084 0.000 0.992 53 E CA 1.730 58.214 56.400 0.141 0.000 0.804 53 E CB -0.068 29.678 29.700 0.077 0.000 0.741 53 E HN 0.595 nan 8.360 nan 0.000 0.458 54 D N -0.527 119.903 120.400 0.049 0.000 2.309 54 D HA -0.198 4.445 4.640 0.006 0.000 0.212 54 D C 1.504 177.787 176.300 -0.027 0.000 0.968 54 D CA 0.945 54.950 54.000 0.009 0.000 0.882 54 D CB -0.330 40.476 40.800 0.011 0.000 0.918 54 D HN 0.336 nan 8.370 nan 0.000 0.503 55 Q N -0.434 119.353 119.800 -0.022 0.000 2.432 55 Q HA 0.038 4.381 4.340 0.006 0.000 0.205 55 Q C 2.015 177.742 176.000 -0.454 0.000 0.945 55 Q CA 0.067 55.789 55.803 -0.135 0.000 0.924 55 Q CB 0.011 28.750 28.738 0.002 0.000 1.016 55 Q HN 0.331 nan 8.270 nan 0.000 0.503 56 R N 1.155 121.385 120.500 -0.451 0.000 2.083 56 R HA -0.141 4.203 4.340 0.006 0.000 0.237 56 R C -0.800 175.279 176.300 -0.368 0.000 1.137 56 R CA 1.539 57.275 56.100 -0.608 0.000 0.951 56 R CB -0.763 29.433 30.300 -0.174 0.000 0.851 56 R HN 0.146 nan 8.270 nan 0.000 0.434 57 P HA -0.123 nan 4.420 nan 0.000 0.215 57 P C 0.817 178.043 177.300 -0.123 0.000 1.157 57 P CA 2.080 65.104 63.100 -0.127 0.000 0.868 57 P CB -0.095 31.558 31.700 -0.079 0.000 0.788 58 A N -0.265 122.475 122.820 -0.133 0.000 1.930 58 A HA -0.048 4.276 4.320 0.006 0.000 0.217 58 A C 2.311 179.842 177.584 -0.089 0.000 1.175 58 A CA 1.914 53.905 52.037 -0.076 0.000 0.627 58 A CB -1.557 17.412 19.000 -0.051 0.000 0.815 58 A HN 0.186 nan 8.150 nan 0.000 0.443 59 A N -0.206 122.460 122.820 -0.256 0.000 1.902 59 A HA -0.025 4.298 4.320 0.006 0.000 0.217 59 A C 2.152 179.673 177.584 -0.106 0.000 1.181 59 A CA 1.472 53.357 52.037 -0.254 0.000 0.623 59 A CB -0.575 17.995 19.000 -0.717 0.000 0.818 59 A HN 0.460 nan 8.150 nan 0.000 0.443 60 L N -1.112 120.029 121.223 -0.137 0.000 2.093 60 L HA -0.199 4.144 4.340 0.006 0.000 0.208 60 L C 2.827 179.683 176.870 -0.025 0.000 1.085 60 L CA 1.516 56.322 54.840 -0.057 0.000 0.755 60 L CB -0.389 41.628 42.059 -0.069 0.000 0.904 60 L HN 0.454 nan 8.230 nan 0.000 0.435 61 Q N 0.423 120.211 119.800 -0.020 0.000 2.050 61 Q HA -0.184 4.159 4.340 0.006 0.000 0.202 61 Q C 2.219 178.247 176.000 0.046 0.000 0.980 61 Q CA 2.177 57.985 55.803 0.009 0.000 0.840 61 Q CB -0.318 28.431 28.738 0.019 0.000 0.898 61 Q HN 0.421 nan 8.270 nan 0.000 0.424 62 A N 0.523 123.413 122.820 0.117 0.000 1.883 62 A HA -0.236 4.088 4.320 0.006 0.000 0.217 62 A C 2.203 179.847 177.584 0.100 0.000 1.186 62 A CA 1.949 54.133 52.037 0.245 0.000 0.624 62 A CB -0.826 18.454 19.000 0.467 0.000 0.822 62 A HN 0.623 nan 8.150 nan 0.000 0.444 63 M N -0.917 118.716 119.600 0.055 0.000 2.108 63 M HA -0.199 4.285 4.480 0.006 0.000 0.261 63 M C 2.314 178.548 176.300 -0.111 0.000 1.066 63 M CA 1.802 57.087 55.300 -0.025 0.000 1.107 63 M CB -0.214 32.392 32.600 0.010 0.000 1.356 63 M HN 0.398 nan 8.290 nan 0.000 0.406 64 R N 0.205 120.658 120.500 -0.078 0.000 2.081 64 R HA -0.153 4.191 4.340 0.006 0.000 0.235 64 R C 1.688 177.897 176.300 -0.152 0.000 1.131 64 R CA 1.745 57.786 56.100 -0.099 0.000 0.960 64 R CB -0.461 29.805 30.300 -0.057 0.000 0.856 64 R HN 0.484 nan 8.270 nan 0.000 0.436 65 D N 0.604 120.910 120.400 -0.157 0.000 2.117 65 D HA -0.133 4.510 4.640 0.006 0.000 0.197 65 D C 1.901 177.948 176.300 -0.422 0.000 0.987 65 D CA 1.078 54.929 54.000 -0.249 0.000 0.829 65 D CB -0.155 40.513 40.800 -0.220 0.000 0.961 65 D HN 0.224 nan 8.370 nan 0.000 0.460 66 I N 0.417 120.695 120.570 -0.487 0.000 2.179 66 I HA -0.225 3.949 4.170 0.006 0.000 0.242 66 I C 2.408 178.128 176.117 -0.661 0.000 1.088 66 I CA 0.627 61.572 61.300 -0.593 0.000 1.357 66 I CB -0.135 37.562 38.000 -0.504 0.000 1.051 66 I HN -0.115 nan 8.210 nan 0.000 0.409 67 V N 1.026 120.590 119.914 -0.583 0.000 2.407 67 V HA -0.289 3.835 4.120 0.006 0.000 0.248 67 V C 2.693 178.599 176.094 -0.314 0.000 1.055 67 V CA 1.908 63.855 62.300 -0.589 0.000 1.049 67 V CB -0.981 30.633 31.823 -0.348 0.000 0.662 67 V HN 0.498 nan 8.190 nan 0.000 0.455 68 A N 0.580 123.273 122.820 -0.213 0.000 1.933 68 A HA -0.101 4.223 4.320 0.006 0.000 0.218 68 A C 2.381 179.947 177.584 -0.029 0.000 1.175 68 A CA 1.852 53.827 52.037 -0.103 0.000 0.628 68 A CB -1.098 17.840 19.000 -0.103 0.000 0.814 68 A HN 0.543 nan 8.150 nan 0.000 0.444 69 G N -1.888 106.886 108.800 -0.043 0.000 2.509 69 G HA2 -0.073 3.890 3.960 0.006 0.000 0.218 69 G HA3 -0.073 3.890 3.960 0.006 0.000 0.218 69 G C 1.129 176.359 174.900 0.550 0.000 1.124 69 G CA 0.680 45.874 45.100 0.157 0.000 0.776 69 G HN 0.377 nan 8.290 nan 0.000 0.547 70 F N 0.963 120.956 119.950 0.073 0.000 2.407 70 F HA 0.114 4.644 4.527 0.006 0.000 0.299 70 F C 1.722 177.472 175.800 -0.084 0.000 1.097 70 F CA 0.145 58.078 58.000 -0.111 0.000 1.422 70 F CB -0.173 38.564 39.000 -0.438 0.000 1.067 70 F HN 0.124 nan 8.300 nan 0.000 0.539 71 D N -0.261 120.234 120.400 0.158 0.000 2.340 71 D HA 0.075 4.719 4.640 0.006 0.000 0.220 71 D C 0.657 177.021 176.300 0.106 0.000 1.039 71 D CA 0.270 54.323 54.000 0.088 0.000 0.866 71 D CB 0.158 40.990 40.800 0.054 0.000 0.913 71 D HN 0.071 nan 8.370 nan 0.000 0.523 72 L N 0.594 121.928 121.223 0.185 0.000 2.468 72 L HA 0.349 4.693 4.340 0.006 0.000 0.254 72 L C -1.825 175.163 176.870 0.197 0.000 1.171 72 L CA -2.116 52.834 54.840 0.182 0.000 0.809 72 L CB -0.023 42.163 42.059 0.211 0.000 1.155 72 L HN -0.224 nan 8.230 nan 0.000 0.473 73 P HA -0.027 nan 4.420 nan 0.000 0.264 73 P C -0.521 176.931 177.300 0.252 0.000 1.183 73 P CA 0.403 63.594 63.100 0.152 0.000 0.763 73 P CB 0.232 31.998 31.700 0.110 0.000 0.807 74 D N -0.294 120.230 120.400 0.206 0.000 3.079 74 D HA -0.130 4.514 4.640 0.006 0.000 0.214 74 D C 0.881 177.375 176.300 0.323 0.000 1.145 74 D CA 1.601 55.766 54.000 0.275 0.000 0.958 74 D CB -1.557 39.429 40.800 0.310 0.000 1.117 74 D HN 0.594 nan 8.370 nan 0.000 0.416 75 G N 0.795 109.664 108.800 0.114 0.000 2.716 75 G HA2 0.365 4.329 3.960 0.006 0.000 0.251 75 G HA3 0.365 4.329 3.960 0.006 0.000 0.251 75 G C -2.128 172.290 174.900 -0.803 0.000 1.224 75 G CA -0.611 44.258 45.100 -0.384 0.000 0.891 75 G HN 0.040 nan 8.290 nan 0.000 0.561 76 P HA 0.187 nan 4.420 nan 0.000 0.272 76 P C 0.545 177.334 177.300 -0.852 0.000 1.223 76 P CA 0.265 62.190 63.100 -1.958 0.000 0.784 76 P CB 1.385 31.641 31.700 -2.406 0.000 0.923 77 A N 1.748 124.227 122.820 -0.568 0.000 2.015 77 A HA -0.107 4.216 4.320 0.006 0.000 0.219 77 A C 0.900 178.410 177.584 -0.124 0.000 1.163 77 A CA 1.622 53.510 52.037 -0.248 0.000 0.646 77 A CB -0.962 17.950 19.000 -0.147 0.000 0.806 77 A HN 0.781 nan 8.150 nan 0.000 0.448 78 H N -1.171 117.733 119.070 -0.277 0.000 3.046 78 H HA 0.574 5.133 4.556 0.006 0.000 0.361 78 H C -0.954 174.321 175.328 -0.087 0.000 1.235 78 H CA -0.646 55.300 56.048 -0.170 0.000 1.146 78 H CB 1.113 30.779 29.762 -0.159 0.000 1.859 78 H HN 0.406 nan 8.280 nan 0.000 0.548 79 H N 1.393 120.033 119.070 -0.718 0.000 3.037 79 H HA 0.514 5.074 4.556 0.006 0.000 0.355 79 H C -1.768 173.312 175.328 -0.413 0.000 1.263 79 H CA -0.858 54.945 56.048 -0.409 0.000 1.129 79 H CB 2.152 31.864 29.762 -0.084 0.000 1.861 79 H HN 0.731 nan 8.280 nan 0.000 0.546 80 D N 1.230 121.602 120.400 -0.046 0.000 2.583 80 D HA 0.529 5.172 4.640 0.006 0.000 0.248 80 D C -1.119 175.305 176.300 0.207 0.000 1.209 80 D CA -0.881 53.144 54.000 0.041 0.000 0.848 80 D CB 2.082 42.936 40.800 0.090 0.000 1.431 80 D HN 0.528 nan 8.370 nan 0.000 0.436 81 L N 0.127 121.468 121.223 0.196 0.000 2.346 81 L HA 0.825 5.168 4.340 0.006 0.000 0.276 81 L C -0.140 176.861 176.870 0.218 0.000 1.006 81 L CA -0.786 54.171 54.840 0.195 0.000 0.817 81 L CB 1.946 44.090 42.059 0.142 0.000 1.272 81 L HN 0.757 nan 8.230 nan 0.000 0.421 82 T N -2.690 112.005 114.554 0.235 0.000 2.883 82 T HA 0.490 4.844 4.350 0.006 0.000 0.296 82 T C -1.180 173.707 174.700 0.311 0.000 1.117 82 T CA -0.715 61.526 62.100 0.234 0.000 1.006 82 T CB 2.205 71.136 68.868 0.105 0.000 1.191 82 T HN 0.704 nan 8.240 nan 0.000 0.508 83 H N 1.441 120.661 119.070 0.249 0.000 2.637 83 H HA 0.523 5.083 4.556 0.006 0.000 0.363 83 H C -1.289 174.230 175.328 0.318 0.000 1.131 83 H CA -0.450 55.768 56.048 0.284 0.000 1.183 83 H CB 1.905 31.861 29.762 0.322 0.000 1.637 83 H HN 1.050 nan 8.280 nan 0.000 0.531 84 H N 3.975 122.795 119.070 -0.417 0.000 3.064 84 H HA 0.316 4.876 4.556 0.006 0.000 0.352 84 H C -1.464 173.656 175.328 -0.345 0.000 1.260 84 H CA -0.860 55.031 56.048 -0.262 0.000 1.160 84 H CB 1.212 30.940 29.762 -0.056 0.000 1.879 84 H HN 0.471 nan 8.280 nan 0.000 0.544 85 I N 2.985 123.481 120.570 -0.124 0.000 2.321 85 I HA 0.119 4.293 4.170 0.006 0.000 0.291 85 I C -0.008 176.144 176.117 0.058 0.000 0.998 85 I CA -0.668 60.570 61.300 -0.103 0.000 1.227 85 I CB 1.278 39.280 38.000 0.003 0.000 1.368 85 I HN 0.586 nan 8.210 nan 0.000 0.466 86 D N 4.455 124.879 120.400 0.040 0.000 2.433 86 D HA 0.004 4.647 4.640 0.006 0.000 0.255 86 D C 0.823 177.174 176.300 0.085 0.000 1.226 86 D CA -0.564 53.524 54.000 0.147 0.000 1.015 86 D CB 0.330 41.243 40.800 0.189 0.000 1.091 86 D HN 0.557 nan 8.370 nan 0.000 0.527 87 N N -0.770 117.970 118.700 0.067 0.000 2.521 87 N HA -0.147 4.596 4.740 0.006 0.000 0.188 87 N C 0.533 176.037 175.510 -0.010 0.000 1.146 87 N CA 0.643 53.708 53.050 0.025 0.000 0.893 87 N CB -0.182 38.310 38.487 0.009 0.000 0.975 87 N HN 0.348 nan 8.380 nan 0.000 0.451 88 Q N -0.585 119.196 119.800 -0.031 0.000 2.282 88 Q HA 0.239 4.583 4.340 0.006 0.000 0.206 88 Q C 0.721 176.717 176.000 -0.006 0.000 0.878 88 Q CA 0.463 56.222 55.803 -0.074 0.000 0.944 88 Q CB 0.234 28.759 28.738 -0.354 0.000 1.100 88 Q HN 0.572 nan 8.270 nan 0.000 0.509 89 G N 0.786 109.578 108.800 -0.013 0.000 2.148 89 G HA2 -0.298 3.665 3.960 0.006 0.000 0.254 89 G HA3 -0.298 3.665 3.960 0.006 0.000 0.254 89 G C -0.377 174.415 174.900 -0.180 0.000 0.981 89 G CA -0.050 44.997 45.100 -0.089 0.000 0.670 89 G HN 0.283 nan 8.290 nan 0.000 0.528 90 Y N 1.312 121.507 120.300 -0.175 0.000 2.304 90 Y HA 0.485 5.039 4.550 0.006 0.000 0.328 90 Y C 1.054 176.775 175.900 -0.299 0.000 1.123 90 Y CA -0.544 57.439 58.100 -0.195 0.000 1.218 90 Y CB 0.771 39.203 38.460 -0.046 0.000 1.207 90 Y HN 0.231 nan 8.280 nan 0.000 0.495 91 E N 3.159 123.112 120.200 -0.411 0.000 2.301 91 E HA 0.218 4.571 4.350 0.006 0.000 0.275 91 E C -0.802 175.539 176.600 -0.432 0.000 1.030 91 E CA -0.525 55.528 56.400 -0.578 0.000 0.852 91 E CB 0.687 29.865 29.700 -0.869 0.000 1.060 91 E HN 0.577 nan 8.360 nan 0.000 0.401 92 N N 3.159 121.597 118.700 -0.436 0.000 2.504 92 N HA 0.220 4.963 4.740 0.006 0.000 0.280 92 N C -1.328 174.170 175.510 -0.020 0.000 1.052 92 N CA -0.507 52.440 53.050 -0.172 0.000 0.887 92 N CB 1.422 39.732 38.487 -0.296 0.000 1.323 92 N HN 0.151 nan 8.380 nan 0.000 0.509 93 L N 3.365 124.685 121.223 0.161 0.000 2.265 93 L HA 0.551 4.895 4.340 0.006 0.000 0.288 93 L C 0.069 177.042 176.870 0.172 0.000 1.058 93 L CA -0.046 54.917 54.840 0.205 0.000 0.809 93 L CB 0.567 42.755 42.059 0.215 0.000 1.179 93 L HN 0.372 nan 8.230 nan 0.000 0.429 94 I N 3.692 124.401 120.570 0.232 0.000 2.447 94 I HA 0.416 4.590 4.170 0.006 0.000 0.287 94 I C -0.757 175.494 176.117 0.223 0.000 1.023 94 I CA -0.814 60.636 61.300 0.250 0.000 1.083 94 I CB 2.109 40.378 38.000 0.449 0.000 1.245 94 I HN 0.176 nan 8.210 nan 0.000 0.434 95 V N 6.849 126.846 119.914 0.139 0.000 2.370 95 V HA 0.317 4.441 4.120 0.006 0.000 0.279 95 V C -0.074 176.105 176.094 0.141 0.000 1.029 95 V CA -0.750 61.617 62.300 0.111 0.000 0.870 95 V CB 1.916 33.685 31.823 -0.089 0.000 0.984 95 V HN 0.493 nan 8.190 nan 0.000 0.451 96 V N 5.249 125.221 119.914 0.097 0.000 2.394 96 V HA 0.867 4.990 4.120 0.006 0.000 0.282 96 V C 0.554 176.535 176.094 -0.190 0.000 1.031 96 V CA 0.161 62.328 62.300 -0.222 0.000 0.881 96 V CB 1.286 32.765 31.823 -0.574 0.000 0.982 96 V HN 0.956 nan 8.190 nan 0.000 0.451 97 G N 5.366 113.961 108.800 -0.342 0.000 2.388 97 G HA2 0.612 4.576 3.960 0.006 0.000 0.330 97 G HA3 0.612 4.576 3.960 0.006 0.000 0.330 97 G C -1.758 172.704 174.900 -0.729 0.000 1.142 97 G CA -0.433 44.243 45.100 -0.707 0.000 0.908 97 G HN 0.679 nan 8.290 nan 0.000 0.473 98 Y N 0.559 120.525 120.300 -0.556 0.000 2.328 98 Y HA 0.429 4.982 4.550 0.005 0.000 0.336 98 Y C -0.137 175.531 175.900 -0.385 0.000 0.960 98 Y CA -0.920 57.025 58.100 -0.259 0.000 1.134 98 Y CB 1.620 39.997 38.460 -0.138 0.000 1.166 98 Y HN 0.426 nan 8.280 nan 0.000 0.464 99 W N 3.449 124.696 121.300 -0.088 0.000 2.551 99 W HA 0.325 4.989 4.660 0.006 0.000 0.330 99 W C 0.477 176.985 176.519 -0.019 0.000 1.063 99 W CA -0.929 56.355 57.345 -0.102 0.000 1.222 99 W CB 1.962 31.331 29.460 -0.151 0.000 1.349 99 W HN 0.583 nan 8.180 nan 0.000 0.536 100 K N 0.863 121.374 120.400 0.184 0.000 2.487 100 K HA -0.050 4.274 4.320 0.006 0.000 0.192 100 K C 0.152 176.838 176.600 0.144 0.000 1.027 100 K CA 0.736 57.103 56.287 0.134 0.000 1.054 100 K CB 0.211 32.756 32.500 0.076 0.000 0.824 100 K HN 0.424 nan 8.250 nan 0.000 0.510 101 D N -2.226 118.274 120.400 0.167 0.000 2.622 101 D HA 0.007 4.650 4.640 0.006 0.000 0.255 101 D C 0.609 176.959 176.300 0.084 0.000 1.246 101 D CA -0.574 53.498 54.000 0.120 0.000 0.795 101 D CB 1.310 42.167 40.800 0.095 0.000 1.369 101 D HN -0.303 nan 8.370 nan 0.000 0.425 102 V N 1.095 121.037 119.914 0.047 0.000 2.379 102 V HA -0.202 3.922 4.120 0.006 0.000 0.245 102 V C 2.741 178.829 176.094 -0.009 0.000 1.044 102 V CA 2.503 64.799 62.300 -0.006 0.000 1.036 102 V CB -0.769 31.052 31.823 -0.003 0.000 0.664 102 V HN 0.792 nan 8.190 nan 0.000 0.453 103 S N 1.430 117.144 115.700 0.023 0.000 2.368 103 S HA -0.232 4.242 4.470 0.006 0.000 0.225 103 S C 2.237 176.883 174.600 0.077 0.000 1.030 103 S CA 1.924 60.151 58.200 0.046 0.000 0.999 103 S CB -0.817 62.406 63.200 0.039 0.000 0.844 103 S HN 0.729 nan 8.310 nan 0.000 0.459 104 S N 1.344 117.092 115.700 0.080 0.000 2.370 104 S HA -0.223 4.251 4.470 0.006 0.000 0.226 104 S C 2.137 176.766 174.600 0.050 0.000 1.033 104 S CA 1.286 59.562 58.200 0.127 0.000 1.011 104 S CB -0.921 62.406 63.200 0.213 0.000 0.852 104 S HN 0.561 nan 8.310 nan 0.000 0.457 105 Q N 0.855 120.511 119.800 -0.241 0.000 2.079 105 Q HA -0.198 4.145 4.340 0.006 0.000 0.200 105 Q C 2.097 177.944 176.000 -0.254 0.000 0.974 105 Q CA 2.093 57.439 55.803 -0.762 0.000 0.840 105 Q CB -0.507 27.548 28.738 -1.138 0.000 0.898 105 Q HN 0.890 nan 8.270 nan 0.000 0.430 106 H N 0.307 119.268 119.070 -0.182 0.000 2.321 106 H HA 0.015 4.575 4.556 0.007 0.000 0.300 106 H C 2.098 177.409 175.328 -0.028 0.000 1.087 106 H CA 1.928 57.920 56.048 -0.095 0.000 1.319 106 H CB 0.183 29.901 29.762 -0.073 0.000 1.379 106 H HN 0.108 nan 8.280 nan 0.000 0.501 107 R N -0.953 119.586 120.500 0.065 0.000 2.105 107 R HA -0.202 4.142 4.340 0.006 0.000 0.239 107 R C 2.126 178.448 176.300 0.037 0.000 1.135 107 R CA 1.567 57.694 56.100 0.045 0.000 0.967 107 R CB -0.581 29.785 30.300 0.110 0.000 0.861 107 R HN 0.489 nan 8.270 nan 0.000 0.442 108 W N 1.471 122.718 121.300 -0.088 0.000 2.378 108 W HA -0.191 4.472 4.660 0.005 0.000 0.313 108 W C 2.416 178.880 176.519 -0.092 0.000 1.197 108 W CA 1.904 59.226 57.345 -0.037 0.000 1.304 108 W CB -0.350 29.151 29.460 0.068 0.000 1.148 108 W HN 0.045 nan 8.180 nan 0.000 0.494 109 S N -1.023 114.605 115.700 -0.121 0.000 2.453 109 S HA -0.158 4.316 4.470 0.006 0.000 0.231 109 S C 1.580 175.961 174.600 -0.364 0.000 1.005 109 S CA 1.484 59.460 58.200 -0.374 0.000 0.949 109 S CB -1.257 61.847 63.200 -0.160 0.000 0.774 109 S HN 0.378 nan 8.310 nan 0.000 0.510 110 T N 0.270 114.617 114.554 -0.344 0.000 3.065 110 T HA 0.182 4.535 4.350 0.006 0.000 0.252 110 T C 0.937 175.515 174.700 -0.203 0.000 1.099 110 T CA 0.222 62.150 62.100 -0.287 0.000 1.063 110 T CB -0.561 68.084 68.868 -0.372 0.000 0.948 110 T HN 0.530 nan 8.240 nan 0.000 0.506 111 S N 1.333 116.900 115.700 -0.221 0.000 2.560 111 S HA 0.113 4.587 4.470 0.006 0.000 0.284 111 S C 1.285 175.786 174.600 -0.166 0.000 1.327 111 S CA -0.208 57.892 58.200 -0.167 0.000 1.055 111 S CB 0.777 63.877 63.200 -0.166 0.000 0.868 111 S HN 0.249 nan 8.310 nan 0.000 0.506 112 T N 4.248 118.741 114.554 -0.102 0.000 2.665 112 T HA -0.061 4.293 4.350 0.006 0.000 0.268 112 T C -0.882 173.774 174.700 -0.075 0.000 1.035 112 T CA 2.024 64.080 62.100 -0.074 0.000 1.151 112 T CB -1.548 67.294 68.868 -0.044 0.000 0.862 112 T HN 0.639 nan 8.240 nan 0.000 0.438 113 P HA 0.026 nan 4.420 nan 0.000 0.220 113 P C 1.256 178.494 177.300 -0.104 0.000 1.148 113 P CA 0.752 63.809 63.100 -0.072 0.000 0.803 113 P CB -0.118 31.536 31.700 -0.077 0.000 0.782 114 I N -0.851 119.576 120.570 -0.238 0.000 2.494 114 I HA -0.009 4.164 4.170 0.006 0.000 0.250 114 I C 2.207 178.245 176.117 -0.131 0.000 1.112 114 I CA 1.072 62.164 61.300 -0.348 0.000 1.438 114 I CB -1.867 35.578 38.000 -0.924 0.000 1.111 114 I HN -0.108 nan 8.210 nan 0.000 0.431 115 A N 1.436 124.177 122.820 -0.132 0.000 1.898 115 A HA -0.161 4.162 4.320 0.006 0.000 0.216 115 A C 2.510 180.122 177.584 0.048 0.000 1.181 115 A CA 2.095 54.113 52.037 -0.031 0.000 0.620 115 A CB -0.788 18.167 19.000 -0.075 0.000 0.819 115 A HN 0.531 nan 8.150 nan 0.000 0.442 116 S N -2.182 113.534 115.700 0.026 0.000 2.423 116 S HA -0.202 4.271 4.470 0.006 0.000 0.231 116 S C 1.711 176.344 174.600 0.055 0.000 1.014 116 S CA 1.191 59.406 58.200 0.024 0.000 0.965 116 S CB -0.694 62.512 63.200 0.010 0.000 0.785 116 S HN 0.735 nan 8.310 nan 0.000 0.495 117 W N 1.285 122.547 121.300 -0.064 0.000 2.409 117 W HA 0.117 4.781 4.660 0.005 0.000 0.299 117 W C 2.260 178.750 176.519 -0.047 0.000 1.203 117 W CA 0.962 58.266 57.345 -0.069 0.000 1.298 117 W CB -0.391 29.029 29.460 -0.068 0.000 1.127 117 W HN 0.380 nan 8.180 nan 0.000 0.528 118 W N 1.026 122.335 121.300 0.015 0.000 2.436 118 W HA -0.099 4.565 4.660 0.006 0.000 0.284 118 W C 1.195 177.589 176.519 -0.209 0.000 1.225 118 W CA 1.471 58.743 57.345 -0.123 0.000 1.271 118 W CB -0.155 29.317 29.460 0.019 0.000 1.114 118 W HN -0.061 nan 8.180 nan 0.000 0.559 119 E N 0.404 120.535 120.200 -0.115 0.000 2.489 119 E HA -0.054 4.300 4.350 0.006 0.000 0.193 119 E C 0.897 177.352 176.600 -0.241 0.000 1.057 119 E CA -0.135 56.152 56.400 -0.188 0.000 0.866 119 E CB 0.297 29.958 29.700 -0.065 0.000 0.916 119 E HN -0.129 nan 8.360 nan 0.000 0.500 120 S N 1.003 116.522 115.700 -0.302 0.000 2.568 120 S HA -0.042 4.432 4.470 0.006 0.000 0.282 120 S C 1.239 175.658 174.600 -0.301 0.000 1.338 120 S CA -0.333 57.694 58.200 -0.289 0.000 1.045 120 S CB 0.719 63.707 63.200 -0.353 0.000 0.873 120 S HN 0.102 nan 8.310 nan 0.000 0.516 121 E N 2.524 122.598 120.200 -0.209 0.000 2.204 121 E HA -0.128 4.226 4.350 0.006 0.000 0.194 121 E C 1.127 177.617 176.600 -0.185 0.000 0.989 121 E CA 0.932 57.228 56.400 -0.172 0.000 0.824 121 E CB -0.260 29.371 29.700 -0.115 0.000 0.756 121 E HN 0.675 nan 8.360 nan 0.000 0.477 122 D N 0.762 121.032 120.400 -0.218 0.000 2.221 122 D HA -0.144 4.499 4.640 0.006 0.000 0.204 122 D C 1.812 177.963 176.300 -0.249 0.000 0.982 122 D CA 0.634 54.509 54.000 -0.208 0.000 0.857 122 D CB -0.107 40.556 40.800 -0.227 0.000 0.934 122 D HN 0.054 nan 8.370 nan 0.000 0.475 123 R N 0.035 120.290 120.500 -0.409 0.000 2.115 123 R HA 0.019 4.362 4.340 0.006 0.000 0.230 123 R C 2.366 178.609 176.300 -0.095 0.000 1.111 123 R CA 0.361 56.200 56.100 -0.435 0.000 0.976 123 R CB -0.586 29.258 30.300 -0.759 0.000 0.870 123 R HN 0.323 nan 8.270 nan 0.000 0.445 124 L N 0.501 121.649 121.223 -0.123 0.000 2.249 124 L HA -0.010 4.334 4.340 0.006 0.000 0.207 124 L C 2.241 179.100 176.870 -0.019 0.000 1.090 124 L CA 1.003 55.810 54.840 -0.055 0.000 0.802 124 L CB -0.245 41.765 42.059 -0.081 0.000 0.947 124 L HN 0.151 nan 8.230 nan 0.000 0.453 125 S N -1.928 113.753 115.700 -0.033 0.000 2.496 125 S HA -0.081 4.393 4.470 0.006 0.000 0.224 125 S C 1.448 176.057 174.600 0.016 0.000 0.996 125 S CA 0.349 58.541 58.200 -0.014 0.000 0.927 125 S CB -0.203 62.978 63.200 -0.031 0.000 0.774 125 S HN 0.259 nan 8.310 nan 0.000 0.524 126 D N 2.153 122.583 120.400 0.049 0.000 2.149 126 D HA 0.047 4.691 4.640 0.006 0.000 0.198 126 D C 1.820 178.159 176.300 0.066 0.000 0.990 126 D CA 1.728 55.786 54.000 0.095 0.000 0.839 126 D CB -0.746 40.206 40.800 0.253 0.000 0.948 126 D HN 0.646 nan 8.370 nan 0.000 0.460 127 G N -0.690 108.143 108.800 0.056 0.000 2.225 127 G HA2 -0.281 3.682 3.960 0.006 0.000 0.254 127 G HA3 -0.281 3.682 3.960 0.006 0.000 0.254 127 G C 0.321 175.237 174.900 0.026 0.000 0.988 127 G CA 0.422 45.547 45.100 0.041 0.000 0.625 127 G HN 0.343 nan 8.290 nan 0.000 0.527 128 L N 0.962 122.158 121.223 -0.046 0.000 2.421 128 L HA 0.665 5.008 4.340 0.006 0.000 0.263 128 L C 1.329 178.010 176.870 -0.315 0.000 1.122 128 L CA -0.427 54.290 54.840 -0.205 0.000 0.804 128 L CB 1.077 42.857 42.059 -0.465 0.000 1.150 128 L HN 0.179 nan 8.230 nan 0.000 0.457 129 G N 0.634 109.298 108.800 -0.227 0.000 2.395 129 G HA2 0.553 4.517 3.960 0.006 0.000 0.283 129 G HA3 0.553 4.517 3.960 0.006 0.000 0.283 129 G C -1.161 173.526 174.900 -0.354 0.000 1.178 129 G CA -0.174 44.852 45.100 -0.124 0.000 0.837 129 G HN 0.265 nan 8.290 nan 0.000 0.518 130 F N 0.395 120.480 119.950 0.226 0.000 2.576 130 F HA 0.695 5.226 4.527 0.006 0.000 0.313 130 F C -0.210 175.863 175.800 0.455 0.000 1.078 130 F CA -0.828 57.330 58.000 0.263 0.000 0.921 130 F CB 2.401 41.537 39.000 0.227 0.000 1.232 130 F HN 0.587 nan 8.300 nan 0.000 0.459 131 F N -0.547 119.751 119.950 0.580 0.000 2.631 131 F HA 0.826 5.357 4.527 0.006 0.000 0.308 131 F C -1.403 174.509 175.800 0.187 0.000 1.097 131 F CA -1.411 56.792 58.000 0.338 0.000 0.952 131 F CB 1.852 40.881 39.000 0.050 0.000 1.307 131 F HN 0.320 nan 8.300 nan 0.000 0.450 132 R N 1.539 122.136 120.500 0.162 0.000 2.483 132 R HA 0.381 4.725 4.340 0.006 0.000 0.303 132 R C -1.491 174.829 176.300 0.033 0.000 0.987 132 R CA -0.726 55.346 56.100 -0.046 0.000 0.881 132 R CB 2.173 32.200 30.300 -0.456 0.000 1.177 132 R HN 0.802 nan 8.270 nan 0.000 0.451 133 E N 4.377 124.693 120.200 0.194 0.000 2.346 133 E HA 0.298 4.651 4.350 0.006 0.000 0.239 133 E C -0.655 176.041 176.600 0.159 0.000 0.943 133 E CA -0.234 56.310 56.400 0.241 0.000 0.751 133 E CB 1.417 31.367 29.700 0.417 0.000 1.241 133 E HN 0.379 nan 8.360 nan 0.000 0.423 134 I N 3.330 123.841 120.570 -0.099 0.000 2.378 134 I HA 0.372 4.546 4.170 0.006 0.000 0.291 134 I C -0.155 175.784 176.117 -0.297 0.000 0.992 134 I CA -1.158 60.058 61.300 -0.140 0.000 1.154 134 I CB 1.407 39.297 38.000 -0.183 0.000 1.315 134 I HN 0.168 nan 8.210 nan 0.000 0.448 135 V N 2.543 122.295 119.914 -0.270 0.000 2.962 135 V HA 0.956 5.079 4.120 0.006 0.000 0.313 135 V C -0.427 175.500 176.094 -0.280 0.000 1.099 135 V CA -0.698 61.289 62.300 -0.521 0.000 0.971 135 V CB 1.906 33.034 31.823 -1.159 0.000 1.028 135 V HN 0.794 nan 8.190 nan 0.000 0.430 136 A N 3.753 126.460 122.820 -0.188 0.000 3.082 136 A HA 0.794 5.118 4.320 0.006 0.000 0.328 136 A C -2.743 174.988 177.584 0.245 0.000 1.089 136 A CA -1.403 50.662 52.037 0.046 0.000 0.802 136 A CB 0.558 19.562 19.000 0.007 0.000 1.138 136 A HN 0.735 nan 8.150 nan 0.000 0.474 137 P HA 0.248 nan 4.420 nan 0.000 0.280 137 P C -0.227 177.320 177.300 0.412 0.000 1.244 137 P CA -0.103 63.309 63.100 0.519 0.000 0.784 137 P CB 0.869 32.949 31.700 0.633 0.000 0.913 138 R N 1.733 122.429 120.500 0.326 0.000 2.774 138 R HA 0.244 4.587 4.340 0.006 0.000 0.269 138 R C 1.765 178.233 176.300 0.280 0.000 1.068 138 R CA -0.123 56.132 56.100 0.257 0.000 1.180 138 R CB 0.024 30.424 30.300 0.167 0.000 1.077 138 R HN 0.484 nan 8.270 nan 0.000 0.513 139 A N 1.793 124.726 122.820 0.188 0.000 2.024 139 A HA -0.228 4.096 4.320 0.006 0.000 0.220 139 A C 1.774 179.210 177.584 -0.247 0.000 1.164 139 A CA 1.971 53.990 52.037 -0.030 0.000 0.643 139 A CB -0.592 18.433 19.000 0.042 0.000 0.806 139 A HN 0.897 nan 8.150 nan 0.000 0.451 140 E N -0.639 119.518 120.200 -0.071 0.000 2.427 140 E HA -0.119 4.234 4.350 0.006 0.000 0.196 140 E C 1.155 177.780 176.600 0.040 0.000 1.028 140 E CA 0.852 57.214 56.400 -0.062 0.000 0.864 140 E CB -0.190 29.499 29.700 -0.018 0.000 0.813 140 E HN 0.759 nan 8.360 nan 0.000 0.514 141 Q N 0.314 120.185 119.800 0.117 0.000 2.188 141 Q HA 0.226 4.570 4.340 0.006 0.000 0.212 141 Q C -0.880 175.383 176.000 0.437 0.000 0.846 141 Q CA -0.323 55.665 55.803 0.308 0.000 0.989 141 Q CB 0.313 29.210 28.738 0.264 0.000 1.114 141 Q HN 0.342 nan 8.270 nan 0.000 0.488 142 F N -0.870 119.121 119.950 0.069 0.000 2.626 142 F HA 0.703 5.233 4.527 0.006 0.000 0.311 142 F C -1.168 174.324 175.800 -0.514 0.000 1.088 142 F CA -1.473 56.407 58.000 -0.200 0.000 0.949 142 F CB 1.318 40.324 39.000 0.010 0.000 1.322 142 F HN -0.168 nan 8.300 nan 0.000 0.461 143 E N -0.013 119.865 120.200 -0.537 0.000 2.343 143 E HA 0.691 5.044 4.350 0.006 0.000 0.270 143 E C -1.280 175.284 176.600 -0.058 0.000 0.895 143 E CA -0.759 55.382 56.400 -0.432 0.000 0.767 143 E CB 1.941 31.222 29.700 -0.697 0.000 1.248 143 E HN 0.851 nan 8.360 nan 0.000 0.440 144 T N 0.059 114.590 114.554 -0.038 0.000 2.924 144 T HA 0.732 5.086 4.350 0.006 0.000 0.291 144 T C -1.041 173.481 174.700 -0.298 0.000 1.045 144 T CA -0.981 61.048 62.100 -0.117 0.000 1.015 144 T CB 1.175 70.018 68.868 -0.041 0.000 1.103 144 T HN 0.506 nan 8.240 nan 0.000 0.496 145 L N 1.966 122.819 121.223 -0.616 0.000 2.516 145 L HA 0.633 4.976 4.340 0.006 0.000 0.267 145 L C -2.177 174.243 176.870 -0.749 0.000 0.957 145 L CA -0.626 53.857 54.840 -0.594 0.000 0.860 145 L CB 1.594 43.302 42.059 -0.584 0.000 1.265 145 L HN 0.832 nan 8.230 nan 0.000 0.403 146 Y N 3.153 123.337 120.300 -0.194 0.000 2.391 146 Y HA 0.630 5.183 4.550 0.006 0.000 0.341 146 Y C 0.678 176.514 175.900 -0.107 0.000 0.965 146 Y CA -0.607 57.281 58.100 -0.352 0.000 1.067 146 Y CB 2.282 40.324 38.460 -0.697 0.000 1.199 146 Y HN 0.646 nan 8.280 nan 0.000 0.450 147 A N 4.007 126.916 122.820 0.149 0.000 2.359 147 A HA 0.434 4.758 4.320 0.006 0.000 0.240 147 A C -0.516 177.435 177.584 0.611 0.000 1.306 147 A CA 0.167 52.487 52.037 0.472 0.000 0.898 147 A CB -1.168 18.149 19.000 0.527 0.000 0.956 147 A HN 0.612 nan 8.150 nan 0.000 0.497 148 F N -5.304 114.842 119.950 0.326 0.000 2.779 148 F HA 0.549 5.080 4.527 0.006 0.000 0.316 148 F C 0.220 175.792 175.800 -0.379 0.000 1.164 148 F CA -1.009 56.924 58.000 -0.113 0.000 0.924 148 F CB 0.777 39.744 39.000 -0.054 0.000 1.348 148 F HN -0.115 nan 8.300 nan 0.000 0.467 149 Q N -0.544 119.028 119.800 -0.380 0.000 2.280 149 Q HA 0.161 4.504 4.340 0.006 0.000 0.244 149 Q C -0.528 175.309 176.000 -0.273 0.000 0.847 149 Q CA -0.084 55.388 55.803 -0.552 0.000 0.945 149 Q CB 1.103 29.367 28.738 -0.791 0.000 1.115 149 Q HN 0.685 nan 8.270 nan 0.000 0.513 150 E N 1.131 121.279 120.200 -0.087 0.000 2.202 150 E HA 0.232 4.586 4.350 0.006 0.000 0.272 150 E C -0.761 175.805 176.600 -0.057 0.000 0.951 150 E CA -0.588 55.751 56.400 -0.101 0.000 0.813 150 E CB 1.406 31.036 29.700 -0.116 0.000 1.151 150 E HN -0.017 nan 8.360 nan 0.000 0.398 151 D N 0.999 121.318 120.400 -0.135 0.000 2.760 151 D HA -0.147 4.497 4.640 0.006 0.000 0.244 151 D C -0.867 175.335 176.300 -0.163 0.000 1.123 151 D CA 0.339 54.244 54.000 -0.159 0.000 0.719 151 D CB -1.145 39.557 40.800 -0.164 0.000 1.045 151 D HN 0.491 nan 8.370 nan 0.000 0.426 152 L N 0.702 121.773 121.223 -0.253 0.000 2.462 152 L HA 0.329 4.672 4.340 0.006 0.000 0.272 152 L C -1.315 175.345 176.870 -0.349 0.000 1.166 152 L CA -1.183 53.437 54.840 -0.366 0.000 0.880 152 L CB 0.058 41.738 42.059 -0.631 0.000 1.142 152 L HN 0.116 nan 8.230 nan 0.000 0.473 153 P HA 0.321 nan 4.420 nan 0.000 0.278 153 P C 0.363 177.501 177.300 -0.270 0.000 1.258 153 P CA 0.202 63.129 63.100 -0.288 0.000 0.811 153 P CB 1.457 32.938 31.700 -0.366 0.000 1.063 154 G N 0.083 108.783 108.800 -0.166 0.000 2.547 154 G HA2 -0.322 3.642 3.960 0.006 0.000 0.271 154 G HA3 -0.322 3.642 3.960 0.006 0.000 0.271 154 G C 0.920 175.267 174.900 -0.922 0.000 1.209 154 G CA 0.140 45.038 45.100 -0.337 0.000 0.959 154 G HN 0.460 nan 8.290 nan 0.000 0.563 155 V N 2.045 121.397 119.914 -0.938 0.000 2.594 155 V HA 0.067 4.191 4.120 0.006 0.000 0.253 155 V C 2.969 178.845 176.094 -0.364 0.000 1.069 155 V CA 3.236 65.066 62.300 -0.784 0.000 1.082 155 V CB -0.977 30.569 31.823 -0.462 0.000 0.680 155 V HN 1.710 nan 8.190 nan 0.000 0.469 156 G N -0.640 108.053 108.800 -0.179 0.000 2.462 156 G HA2 -0.237 3.726 3.960 0.006 0.000 0.220 156 G HA3 -0.237 3.726 3.960 0.006 0.000 0.220 156 G C 1.668 176.394 174.900 -0.288 0.000 1.121 156 G CA 0.892 45.914 45.100 -0.130 0.000 0.758 156 G HN 0.720 nan 8.290 nan 0.000 0.559 157 A N 0.272 122.830 122.820 -0.437 0.000 2.067 157 A HA 0.176 4.499 4.320 0.006 0.000 0.219 157 A C 2.404 179.767 177.584 -0.368 0.000 1.158 157 A CA 1.877 53.592 52.037 -0.536 0.000 0.661 157 A CB -0.286 18.054 19.000 -1.099 0.000 0.801 157 A HN 0.954 nan 8.150 nan 0.000 0.452 158 V N -3.912 115.833 119.914 -0.281 0.000 3.621 158 V HA 0.326 4.449 4.120 0.006 0.000 0.285 158 V C 0.853 176.902 176.094 -0.075 0.000 1.346 158 V CA -0.079 62.131 62.300 -0.149 0.000 1.104 158 V CB -0.838 30.928 31.823 -0.094 0.000 0.913 158 V HN 0.390 nan 8.190 nan 0.000 0.432 159 M N 0.758 120.313 119.600 -0.074 0.000 2.114 159 M HA 0.324 4.807 4.480 0.006 0.000 0.280 159 M C 0.959 177.232 176.300 -0.045 0.000 1.209 159 M CA -0.127 55.168 55.300 -0.009 0.000 1.044 159 M CB 0.282 32.908 32.600 0.043 0.000 1.404 159 M HN 0.030 nan 8.290 nan 0.000 0.499 160 D N -0.297 120.088 120.400 -0.024 0.000 2.213 160 D HA 0.199 4.842 4.640 0.006 0.000 0.205 160 D C 0.737 177.002 176.300 -0.059 0.000 0.961 160 D CA 0.871 54.847 54.000 -0.040 0.000 0.853 160 D CB 0.395 41.179 40.800 -0.027 0.000 0.967 160 D HN 0.757 nan 8.370 nan 0.000 0.496 161 G N -0.492 108.272 108.800 -0.060 0.000 2.348 161 G HA2 0.354 4.317 3.960 0.006 0.000 0.296 161 G HA3 0.354 4.317 3.960 0.006 0.000 0.296 161 G C -1.794 173.059 174.900 -0.077 0.000 1.258 161 G CA -0.729 44.323 45.100 -0.081 0.000 0.868 161 G HN 0.045 nan 8.290 nan 0.000 0.488 162 I N 1.070 121.591 120.570 -0.081 0.000 2.525 162 I HA 0.652 4.826 4.170 0.006 0.000 0.301 162 I C 0.987 177.118 176.117 0.022 0.000 0.992 162 I CA -0.304 60.960 61.300 -0.060 0.000 1.162 162 I CB 1.982 39.894 38.000 -0.146 0.000 1.332 162 I HN 0.844 nan 8.210 nan 0.000 0.458 163 S N 4.497 120.259 115.700 0.103 0.000 2.661 163 S HA 0.732 5.206 4.470 0.006 0.000 0.265 163 S C 0.430 175.178 174.600 0.246 0.000 1.225 163 S CA -0.249 58.036 58.200 0.142 0.000 0.986 163 S CB 0.806 64.090 63.200 0.140 0.000 1.008 163 S HN 0.879 nan 8.310 nan 0.000 0.565 164 G N -0.469 108.450 108.800 0.199 0.000 2.553 164 G HA2 0.351 4.314 3.960 0.006 0.000 0.278 164 G HA3 0.351 4.314 3.960 0.006 0.000 0.278 164 G C -0.662 174.353 174.900 0.190 0.000 1.349 164 G CA -0.872 44.376 45.100 0.247 0.000 1.037 164 G HN 0.831 nan 8.290 nan 0.000 0.508 165 E N -0.585 119.627 120.200 0.021 0.000 2.415 165 E HA 0.189 4.542 4.350 0.006 0.000 0.263 165 E C 0.097 176.604 176.600 -0.156 0.000 0.995 165 E CA 0.220 56.425 56.400 -0.325 0.000 0.915 165 E CB 0.771 30.311 29.700 -0.267 0.000 0.951 165 E HN 0.425 nan 8.360 nan 0.000 0.449 166 I N -0.254 120.218 120.570 -0.165 0.000 2.577 166 I HA 0.227 4.401 4.170 0.006 0.000 0.305 166 I C 0.987 177.135 176.117 0.052 0.000 0.986 166 I CA -0.611 60.675 61.300 -0.024 0.000 1.189 166 I CB 1.331 39.329 38.000 -0.003 0.000 1.355 166 I HN 0.410 nan 8.210 nan 0.000 0.476 167 N N 2.350 121.084 118.700 0.056 0.000 2.171 167 N HA -0.098 4.645 4.740 0.006 0.000 0.184 167 N C 0.307 175.930 175.510 0.187 0.000 1.021 167 N CA 0.903 54.010 53.050 0.095 0.000 0.854 167 N CB 0.252 38.797 38.487 0.097 0.000 0.994 167 N HN 0.726 nan 8.380 nan 0.000 0.426 168 E N 0.501 120.787 120.200 0.144 0.000 2.346 168 E HA 0.060 4.413 4.350 0.006 0.000 0.317 168 E C -0.809 175.790 176.600 -0.002 0.000 1.404 168 E CA -0.004 56.467 56.400 0.118 0.000 1.534 168 E CB -0.209 29.533 29.700 0.071 0.000 1.309 168 E HN 0.546 nan 8.360 nan 0.000 0.499 169 H N -3.163 115.843 119.070 -0.107 0.000 2.981 169 H HA 0.651 5.210 4.556 0.006 0.000 0.327 169 H C 0.615 175.833 175.328 -0.183 0.000 1.342 169 H CA -0.731 55.143 56.048 -0.291 0.000 1.123 169 H CB 0.916 30.547 29.762 -0.217 0.000 1.851 169 H HN 0.089 nan 8.280 nan 0.000 0.531 170 G N -0.523 108.160 108.800 -0.195 0.000 2.157 170 G HA2 -0.168 3.795 3.960 0.006 0.000 0.239 170 G HA3 -0.168 3.795 3.960 0.006 0.000 0.239 170 G C -0.616 174.404 174.900 0.200 0.000 0.982 170 G CA 0.396 45.479 45.100 -0.029 0.000 0.650 170 G HN 1.159 nan 8.290 nan 0.000 0.527 171 Y N -3.513 116.741 120.300 -0.077 0.000 2.571 171 Y HA 0.651 5.204 4.550 0.005 0.000 0.341 171 Y C -0.177 175.610 175.900 -0.188 0.000 1.076 171 Y CA -3.424 54.566 58.100 -0.185 0.000 1.029 171 Y CB 0.409 38.747 38.460 -0.203 0.000 1.308 171 Y HN 0.102 nan 8.280 nan 0.000 0.461 172 W N 2.550 123.940 121.300 0.149 0.000 2.308 172 W HA 0.429 5.092 4.660 0.005 0.000 0.324 172 W C 1.077 177.644 176.519 0.080 0.000 1.387 172 W CA 1.239 58.607 57.345 0.038 0.000 1.250 172 W CB 0.758 30.206 29.460 -0.020 0.000 1.257 172 W HN 1.166 nan 8.180 nan 0.000 0.554 173 G N 0.375 109.322 108.800 0.245 0.000 2.195 173 G HA2 -0.406 3.558 3.960 0.006 0.000 0.224 173 G HA3 -0.406 3.558 3.960 0.006 0.000 0.224 173 G C 1.241 176.167 174.900 0.043 0.000 0.990 173 G CA 0.311 45.513 45.100 0.171 0.000 0.639 173 G HN 0.682 nan 8.290 nan 0.000 0.514 174 S N -0.006 115.530 115.700 -0.273 0.000 2.406 174 S HA 0.046 4.519 4.470 0.006 0.000 0.228 174 S C 2.341 176.867 174.600 -0.124 0.000 1.020 174 S CA 1.663 59.558 58.200 -0.509 0.000 0.965 174 S CB -0.313 62.219 63.200 -1.112 0.000 0.798 174 S HN 0.857 nan 8.310 nan 0.000 0.488 175 M N 1.798 121.400 119.600 0.004 0.000 2.065 175 M HA -0.169 4.314 4.480 0.006 0.000 0.259 175 M C 2.548 179.009 176.300 0.269 0.000 1.069 175 M CA 2.032 57.416 55.300 0.140 0.000 1.110 175 M CB -0.303 32.404 32.600 0.179 0.000 1.328 175 M HN 0.391 nan 8.290 nan 0.000 0.405 176 R N 0.216 120.847 120.500 0.218 0.000 2.096 176 R HA -0.206 4.137 4.340 0.006 0.000 0.240 176 R C 1.710 178.145 176.300 0.226 0.000 1.139 176 R CA 2.453 58.677 56.100 0.207 0.000 0.952 176 R CB -0.374 29.966 30.300 0.066 0.000 0.854 176 R HN 0.599 nan 8.270 nan 0.000 0.436 177 E N -0.469 119.811 120.200 0.133 0.000 2.347 177 E HA -0.119 4.235 4.350 0.006 0.000 0.196 177 E C 1.954 178.600 176.600 0.077 0.000 1.008 177 E CA 0.551 57.006 56.400 0.091 0.000 0.852 177 E CB 0.100 29.854 29.700 0.091 0.000 0.783 177 E HN 0.365 nan 8.360 nan 0.000 0.505 178 R N 0.085 120.629 120.500 0.073 0.000 2.236 178 R HA 0.029 4.373 4.340 0.006 0.000 0.208 178 R C 0.046 176.299 176.300 -0.078 0.000 1.036 178 R CA 0.144 56.232 56.100 -0.020 0.000 1.001 178 R CB 0.010 30.267 30.300 -0.072 0.000 0.896 178 R HN 0.039 nan 8.270 nan 0.000 0.464 179 F N 1.826 121.742 119.950 -0.057 0.000 2.502 179 F HA 0.111 4.641 4.527 0.006 0.000 0.371 179 F C -1.295 174.445 175.800 -0.099 0.000 1.083 179 F CA -2.242 55.709 58.000 -0.082 0.000 1.174 179 F CB 0.859 39.821 39.000 -0.063 0.000 1.096 179 F HN -0.170 nan 8.300 nan 0.000 0.545 180 P HA -0.214 nan 4.420 nan 0.000 0.216 180 P C 1.972 179.262 177.300 -0.016 0.000 1.150 180 P CA 1.324 64.397 63.100 -0.044 0.000 0.837 180 P CB 0.190 31.817 31.700 -0.122 0.000 0.786 181 I N -0.322 120.266 120.570 0.030 0.000 2.916 181 I HA -0.181 3.993 4.170 0.006 0.000 0.267 181 I C 1.711 177.794 176.117 -0.056 0.000 1.263 181 I CA 1.021 62.317 61.300 -0.006 0.000 1.471 181 I CB -0.170 37.841 38.000 0.018 0.000 1.089 181 I HN 0.012 nan 8.210 nan 0.000 0.468 182 S N -0.415 115.265 115.700 -0.033 0.000 2.474 182 S HA -0.216 4.258 4.470 0.006 0.000 0.235 182 S C 1.705 176.208 174.600 -0.161 0.000 0.997 182 S CA 0.686 58.821 58.200 -0.108 0.000 0.949 182 S CB -0.370 62.809 63.200 -0.035 0.000 0.766 182 S HN 0.580 nan 8.310 nan 0.000 0.517 183 Q N 0.878 120.610 119.800 -0.113 0.000 2.364 183 Q HA -0.060 4.284 4.340 0.006 0.000 0.209 183 Q C 2.056 177.962 176.000 -0.157 0.000 0.977 183 Q CA 1.642 57.374 55.803 -0.118 0.000 0.885 183 Q CB -0.153 28.537 28.738 -0.081 0.000 0.941 183 Q HN 0.968 nan 8.270 nan 0.000 0.464 184 T N -4.979 109.467 114.554 -0.181 0.000 3.100 184 T HA 0.080 4.434 4.350 0.006 0.000 0.255 184 T C 0.006 174.555 174.700 -0.252 0.000 0.893 184 T CA -0.405 61.586 62.100 -0.183 0.000 0.882 184 T CB 0.587 69.394 68.868 -0.102 0.000 1.266 184 T HN -0.070 nan 8.240 nan 0.000 0.528 185 D N -0.770 119.476 120.400 -0.257 0.000 2.498 185 D HA 0.322 4.965 4.640 0.006 0.000 0.247 185 D C -0.517 175.631 176.300 -0.252 0.000 1.070 185 D CA -0.670 53.211 54.000 -0.200 0.000 0.842 185 D CB 1.817 42.573 40.800 -0.073 0.000 1.361 185 D HN 0.267 nan 8.370 nan 0.000 0.484 186 W N 2.978 124.256 121.300 -0.035 0.000 2.595 186 W HA 0.079 4.742 4.660 0.004 0.000 0.257 186 W C 1.484 177.955 176.519 -0.080 0.000 1.267 186 W CA -0.136 57.180 57.345 -0.049 0.000 1.300 186 W CB -0.105 29.337 29.460 -0.030 0.000 1.120 186 W HN 0.412 nan 8.180 nan 0.000 0.618 187 M N 1.010 120.675 119.600 0.108 0.000 2.302 187 M HA -0.312 4.172 4.480 0.006 0.000 0.200 187 M C 0.233 176.569 176.300 0.061 0.000 0.366 187 M CA 0.627 55.937 55.300 0.016 0.000 0.440 187 M CB -1.789 30.723 32.600 -0.147 0.000 1.475 187 M HN 0.195 nan 8.290 nan 0.000 0.905 188 Q N 1.047 120.921 119.800 0.123 0.000 2.313 188 Q HA 0.577 4.920 4.340 0.006 0.000 0.266 188 Q C 0.254 176.309 176.000 0.092 0.000 0.989 188 Q CA 0.325 56.182 55.803 0.090 0.000 0.890 188 Q CB 1.113 29.896 28.738 0.074 0.000 1.200 188 Q HN 0.471 nan 8.270 nan 0.000 0.396 189 A N 3.469 126.346 122.820 0.095 0.000 2.425 189 A HA 0.488 4.811 4.320 0.006 0.000 0.249 189 A C -0.466 177.174 177.584 0.093 0.000 1.084 189 A CA 0.258 52.388 52.037 0.155 0.000 0.781 189 A CB 0.392 19.507 19.000 0.191 0.000 1.019 189 A HN 0.843 nan 8.150 nan 0.000 0.490 190 S N 0.843 116.617 115.700 0.123 0.000 2.570 190 S HA 0.866 5.340 4.470 0.006 0.000 0.270 190 S C -0.015 174.606 174.600 0.034 0.000 1.149 190 S CA 0.205 58.429 58.200 0.040 0.000 0.837 190 S CB 1.015 64.249 63.200 0.057 0.000 1.124 190 S HN 2.791 nan 8.310 nan 0.000 0.465 191 G N 1.164 109.946 108.800 -0.030 0.000 2.698 191 G HA2 0.171 4.134 3.960 0.006 0.000 0.225 191 G HA3 0.171 4.134 3.960 0.006 0.000 0.225 191 G C -0.910 173.908 174.900 -0.137 0.000 1.345 191 G CA -0.069 45.030 45.100 -0.002 0.000 0.871 191 G HN 1.570 nan 8.290 nan 0.000 0.540 192 E N -1.440 118.765 120.200 0.009 0.000 2.367 192 E HA 0.644 4.997 4.350 0.006 0.000 0.273 192 E C -0.889 175.820 176.600 0.182 0.000 0.903 192 E CA -1.249 55.159 56.400 0.013 0.000 0.764 192 E CB 2.385 32.083 29.700 -0.004 0.000 1.252 192 E HN 0.867 nan 8.360 nan 0.000 0.446 193 L N 1.909 123.244 121.223 0.187 0.000 2.418 193 L HA 0.298 4.641 4.340 0.006 0.000 0.274 193 L C -0.718 176.141 176.870 -0.018 0.000 1.135 193 L CA 0.604 55.463 54.840 0.031 0.000 0.870 193 L CB -0.085 41.778 42.059 -0.328 0.000 1.154 193 L HN 0.538 nan 8.230 nan 0.000 0.462 194 R N 3.196 123.708 120.500 0.020 0.000 2.628 194 R HA 0.559 4.902 4.340 0.006 0.000 0.288 194 R C -1.299 175.018 176.300 0.028 0.000 0.980 194 R CA -0.940 55.172 56.100 0.021 0.000 0.891 194 R CB 2.101 32.429 30.300 0.047 0.000 1.188 194 R HN 0.388 nan 8.270 nan 0.000 0.450 195 V N 5.211 125.131 119.914 0.010 0.000 2.470 195 V HA 0.072 4.196 4.120 0.006 0.000 0.276 195 V C 1.341 177.456 176.094 0.035 0.000 1.040 195 V CA 0.235 62.550 62.300 0.025 0.000 1.008 195 V CB 0.725 32.549 31.823 0.002 0.000 0.990 195 V HN 0.767 nan 8.190 nan 0.000 0.477 196 I N 2.218 122.819 120.570 0.052 0.000 4.035 196 I HA 0.692 4.865 4.170 0.006 0.000 0.321 196 I C 0.725 176.867 176.117 0.041 0.000 1.289 196 I CA 0.237 61.564 61.300 0.046 0.000 1.236 196 I CB 0.423 38.455 38.000 0.052 0.000 1.076 196 I HN 0.518 nan 8.210 nan 0.000 0.418 197 A N 0.841 123.689 122.820 0.047 0.000 2.517 197 A HA 0.732 5.055 4.320 0.006 0.000 0.297 197 A C 0.088 177.695 177.584 0.038 0.000 1.050 197 A CA -0.063 51.998 52.037 0.039 0.000 0.694 197 A CB 0.599 19.625 19.000 0.045 0.000 1.277 197 A HN 0.918 nan 8.150 nan 0.000 0.400 198 G N 0.638 109.451 108.800 0.022 0.000 2.693 198 G HA2 0.312 4.275 3.960 0.006 0.000 0.226 198 G HA3 0.312 4.275 3.960 0.006 0.000 0.226 198 G C -0.761 174.143 174.900 0.006 0.000 1.354 198 G CA 0.400 45.509 45.100 0.015 0.000 0.873 198 G HN 1.809 nan 8.290 nan 0.000 0.562 199 D N -0.656 119.743 120.400 -0.002 0.000 2.764 199 D HA 0.569 5.213 4.640 0.006 0.000 0.227 199 D C -1.512 174.771 176.300 -0.029 0.000 1.347 199 D CA -1.394 52.596 54.000 -0.016 0.000 0.953 199 D CB 1.762 42.553 40.800 -0.015 0.000 1.476 199 D HN 0.054 nan 8.370 nan 0.000 0.585 200 P HA -0.008 nan 4.420 nan 0.000 0.220 200 P C 0.990 178.250 177.300 -0.067 0.000 1.148 200 P CA 1.009 64.059 63.100 -0.084 0.000 0.803 200 P CB 0.287 31.911 31.700 -0.126 0.000 0.782 201 A N -0.871 121.920 122.820 -0.049 0.000 2.066 201 A HA -0.056 4.267 4.320 0.006 0.000 0.218 201 A C 2.059 179.628 177.584 -0.024 0.000 1.157 201 A CA 1.312 53.327 52.037 -0.036 0.000 0.670 201 A CB -1.148 17.834 19.000 -0.030 0.000 0.804 201 A HN 0.105 nan 8.150 nan 0.000 0.453 202 V N -1.622 118.279 119.914 -0.021 0.000 3.565 202 V HA 0.361 4.485 4.120 0.006 0.000 0.260 202 V C 1.530 177.618 176.094 -0.010 0.000 1.231 202 V CA 0.782 63.075 62.300 -0.013 0.000 1.100 202 V CB -0.921 30.895 31.823 -0.011 0.000 0.807 202 V HN 1.025 nan 8.190 nan 0.000 0.454 203 G N 0.170 108.961 108.800 -0.015 0.000 2.512 203 G HA2 0.240 4.204 3.960 0.006 0.000 0.240 203 G HA3 0.240 4.204 3.960 0.006 0.000 0.240 203 G C 0.647 175.547 174.900 0.000 0.000 1.246 203 G CA -0.389 44.707 45.100 -0.007 0.000 0.919 203 G HN 1.712 nan 8.290 nan 0.000 0.577 204 G N -0.657 108.146 108.800 0.004 0.000 2.569 204 G HA2 -0.021 3.943 3.960 0.006 0.000 0.259 204 G HA3 -0.021 3.943 3.960 0.006 0.000 0.259 204 G C 0.184 175.087 174.900 0.005 0.000 1.263 204 G CA 0.893 45.990 45.100 -0.005 0.000 0.928 204 G HN 1.418 nan 8.290 nan 0.000 0.572 205 R N -0.506 119.986 120.500 -0.013 0.000 2.265 205 R HA 0.512 4.856 4.340 0.006 0.000 0.314 205 R C -0.381 175.948 176.300 0.049 0.000 1.053 205 R CA -0.365 55.735 56.100 0.001 0.000 0.931 205 R CB 1.287 31.557 30.300 -0.051 0.000 1.024 205 R HN 0.436 nan 8.270 nan 0.000 0.457 206 V N 3.801 123.786 119.914 0.118 0.000 2.588 206 V HA 0.386 4.509 4.120 0.006 0.000 0.304 206 V C -0.411 175.815 176.094 0.220 0.000 1.042 206 V CA -0.888 61.494 62.300 0.137 0.000 0.877 206 V CB 2.224 34.113 31.823 0.110 0.000 0.996 206 V HN 0.414 nan 8.190 nan 0.000 0.425 207 V N 4.866 124.882 119.914 0.169 0.000 2.444 207 V HA 0.561 4.685 4.120 0.006 0.000 0.294 207 V C -0.391 175.805 176.094 0.171 0.000 1.022 207 V CA -0.562 61.849 62.300 0.185 0.000 0.850 207 V CB 1.944 33.846 31.823 0.132 0.000 0.992 207 V HN 0.623 nan 8.190 nan 0.000 0.426 208 V N 5.557 125.612 119.914 0.235 0.000 2.495 208 V HA 0.560 4.684 4.120 0.006 0.000 0.298 208 V C 0.072 176.317 176.094 0.251 0.000 1.031 208 V CA -0.801 61.627 62.300 0.213 0.000 0.871 208 V CB 2.036 33.990 31.823 0.218 0.000 0.988 208 V HN 0.780 nan 8.190 nan 0.000 0.432 209 R N 1.876 122.483 120.500 0.179 0.000 2.474 209 R HA 0.633 4.977 4.340 0.006 0.000 0.295 209 R C 0.392 176.824 176.300 0.220 0.000 0.980 209 R CA -0.346 55.854 56.100 0.167 0.000 0.934 209 R CB 2.034 32.395 30.300 0.102 0.000 1.101 209 R HN 0.922 nan 8.270 nan 0.000 0.469 210 G N 0.612 109.572 108.800 0.266 0.000 2.557 210 G HA2 0.280 4.244 3.960 0.006 0.000 0.292 210 G HA3 0.280 4.244 3.960 0.006 0.000 0.292 210 G C -0.598 174.414 174.900 0.186 0.000 1.237 210 G CA -0.324 44.930 45.100 0.257 0.000 0.978 210 G HN 0.756 nan 8.290 nan 0.000 0.498 211 H N -2.245 116.955 119.070 0.216 0.000 2.771 211 H HA 0.610 5.169 4.556 0.005 0.000 0.344 211 H C -0.917 174.533 175.328 0.203 0.000 1.260 211 H CA -1.056 55.098 56.048 0.177 0.000 1.276 211 H CB 0.670 30.523 29.762 0.151 0.000 1.881 211 H HN 0.291 nan 8.280 nan 0.000 0.615 212 D N 0.472 121.086 120.400 0.355 0.000 2.450 212 D HA 0.033 4.677 4.640 0.006 0.000 0.247 212 D C -0.150 176.314 176.300 0.274 0.000 1.162 212 D CA 0.759 54.915 54.000 0.261 0.000 0.879 212 D CB -0.144 40.781 40.800 0.209 0.000 1.163 212 D HN 0.639 nan 8.370 nan 0.000 0.472 213 N N 2.193 120.994 118.700 0.167 0.000 2.754 213 N HA -0.214 4.529 4.740 0.006 0.000 0.248 213 N C -0.282 175.282 175.510 0.090 0.000 1.093 213 N CA 0.342 53.448 53.050 0.093 0.000 0.699 213 N CB -1.284 37.247 38.487 0.073 0.000 1.016 213 N HN 0.550 nan 8.380 nan 0.000 0.552 214 I N 0.696 121.305 120.570 0.066 0.000 2.752 214 I HA 0.070 4.244 4.170 0.006 0.000 0.287 214 I C 1.190 177.340 176.117 0.056 0.000 1.188 214 I CA 0.364 61.732 61.300 0.114 0.000 1.427 214 I CB 0.524 38.641 38.000 0.195 0.000 1.365 214 I HN 0.231 nan 8.210 nan 0.000 0.585 215 A N 7.268 130.143 122.820 0.092 0.000 2.340 215 A HA 0.746 5.070 4.320 0.006 0.000 0.331 215 A C -1.048 176.604 177.584 0.114 0.000 1.140 215 A CA -0.497 51.525 52.037 -0.025 0.000 0.801 215 A CB 1.486 20.462 19.000 -0.039 0.000 1.234 215 A HN 0.544 nan 8.150 nan 0.000 0.469 216 L N 2.673 123.914 121.223 0.030 0.000 2.376 216 L HA 0.701 5.045 4.340 0.006 0.000 0.275 216 L C -1.002 175.905 176.870 0.061 0.000 0.987 216 L CA -0.433 54.443 54.840 0.061 0.000 0.828 216 L CB 1.288 43.476 42.059 0.215 0.000 1.249 216 L HN 0.680 nan 8.230 nan 0.000 0.409 217 I N 4.974 125.580 120.570 0.059 0.000 2.377 217 I HA 0.531 4.705 4.170 0.006 0.000 0.293 217 I C -0.660 175.525 176.117 0.114 0.000 0.987 217 I CA -0.622 60.701 61.300 0.040 0.000 1.185 217 I CB 0.790 38.769 38.000 -0.034 0.000 1.341 217 I HN 0.832 nan 8.210 nan 0.000 0.455 218 R N 5.803 126.390 120.500 0.145 0.000 2.275 218 R HA 0.419 4.763 4.340 0.006 0.000 0.326 218 R C -1.419 174.948 176.300 0.112 0.000 0.973 218 R CA -0.293 55.931 56.100 0.207 0.000 0.854 218 R CB 1.330 31.773 30.300 0.239 0.000 1.156 218 R HN 0.647 nan 8.270 nan 0.000 0.487 219 S N 2.716 118.498 115.700 0.137 0.000 2.530 219 S HA 0.656 5.130 4.470 0.006 0.000 0.322 219 S C -0.558 174.056 174.600 0.024 0.000 1.085 219 S CA -0.481 57.741 58.200 0.037 0.000 1.096 219 S CB 1.380 64.677 63.200 0.161 0.000 0.988 219 S HN 0.802 nan 8.310 nan 0.000 0.466 220 G N 2.886 111.423 108.800 -0.438 0.000 2.498 220 G HA2 0.664 4.627 3.960 0.006 0.000 0.312 220 G HA3 0.664 4.627 3.960 0.006 0.000 0.312 220 G C -1.799 173.190 174.900 0.149 0.000 1.230 220 G CA -0.698 44.318 45.100 -0.139 0.000 0.968 220 G HN 0.575 nan 8.290 nan 0.000 0.481 221 Q N 0.289 120.347 119.800 0.429 0.000 2.285 221 Q HA 0.488 4.831 4.340 0.006 0.000 0.269 221 Q C -1.612 174.666 176.000 0.464 0.000 1.030 221 Q CA -0.718 55.317 55.803 0.388 0.000 0.788 221 Q CB 2.961 31.912 28.738 0.354 0.000 1.266 221 Q HN 0.506 nan 8.270 nan 0.000 0.438 222 D N 1.728 122.312 120.400 0.307 0.000 2.542 222 D HA 0.307 4.950 4.640 0.006 0.000 0.252 222 D C -1.075 175.295 176.300 0.118 0.000 1.222 222 D CA -0.685 53.401 54.000 0.143 0.000 0.895 222 D CB 0.609 41.415 40.800 0.010 0.000 1.207 222 D HN 0.755 nan 8.370 nan 0.000 0.558 223 W N 3.599 124.823 121.300 -0.126 0.000 2.653 223 W HA 0.572 5.236 4.660 0.006 0.000 0.391 223 W C 0.825 177.320 176.519 -0.041 0.000 0.962 223 W CA -0.133 57.144 57.345 -0.113 0.000 1.900 223 W CB -0.179 29.200 29.460 -0.135 0.000 1.176 223 W HN 0.337 nan 8.180 nan 0.000 0.582 224 A N 1.099 123.723 122.820 -0.327 0.000 1.940 224 A HA -0.185 4.139 4.320 0.006 0.000 0.219 224 A C 1.623 179.131 177.584 -0.127 0.000 1.176 224 A CA 2.134 53.992 52.037 -0.299 0.000 0.631 224 A CB -0.449 18.377 19.000 -0.290 0.000 0.814 224 A HN 0.325 nan 8.150 nan 0.000 0.446 225 D N -0.759 119.590 120.400 -0.086 0.000 2.398 225 D HA 0.355 4.998 4.640 0.006 0.000 0.210 225 D C 0.513 176.809 176.300 -0.006 0.000 1.094 225 D CA 0.551 54.520 54.000 -0.051 0.000 0.839 225 D CB 0.175 40.929 40.800 -0.077 0.000 0.963 225 D HN 0.399 nan 8.370 nan 0.000 0.506 226 A N 1.067 123.910 122.820 0.038 0.000 2.440 226 A HA 0.160 4.484 4.320 0.006 0.000 0.251 226 A C 0.806 178.436 177.584 0.078 0.000 1.089 226 A CA -0.129 51.952 52.037 0.074 0.000 0.779 226 A CB 0.944 20.025 19.000 0.135 0.000 1.022 226 A HN -0.141 nan 8.150 nan 0.000 0.492 227 E N 0.878 121.115 120.200 0.061 0.000 2.342 227 E HA 0.359 4.712 4.350 0.006 0.000 0.257 227 E C 1.642 178.286 176.600 0.073 0.000 1.150 227 E CA 0.478 56.912 56.400 0.056 0.000 0.926 227 E CB 0.920 30.642 29.700 0.037 0.000 1.074 227 E HN 0.699 nan 8.360 nan 0.000 0.449 228 A N 2.093 124.952 122.820 0.065 0.000 1.929 228 A HA -0.303 4.020 4.320 0.006 0.000 0.221 228 A C 1.625 179.249 177.584 0.067 0.000 1.211 228 A CA 2.707 54.785 52.037 0.069 0.000 0.657 228 A CB -0.738 18.294 19.000 0.052 0.000 0.827 228 A HN 0.762 nan 8.150 nan 0.000 0.462 229 D N -0.790 119.643 120.400 0.054 0.000 2.097 229 D HA -0.208 4.435 4.640 0.006 0.000 0.197 229 D C 1.790 178.126 176.300 0.059 0.000 0.984 229 D CA 1.625 55.654 54.000 0.048 0.000 0.826 229 D CB -0.764 40.057 40.800 0.035 0.000 0.973 229 D HN 0.678 nan 8.370 nan 0.000 0.460 230 E N 0.235 120.477 120.200 0.069 0.000 2.152 230 E HA -0.107 4.246 4.350 0.006 0.000 0.192 230 E C 2.384 179.062 176.600 0.129 0.000 0.983 230 E CA 0.245 56.697 56.400 0.086 0.000 0.818 230 E CB 0.139 29.886 29.700 0.077 0.000 0.758 230 E HN 0.203 nan 8.360 nan 0.000 0.467 231 R N -0.029 120.556 120.500 0.142 0.000 2.083 231 R HA -0.091 4.253 4.340 0.006 0.000 0.237 231 R C 2.582 178.962 176.300 0.132 0.000 1.137 231 R CA 1.542 57.754 56.100 0.186 0.000 0.951 231 R CB -0.233 30.188 30.300 0.202 0.000 0.851 231 R HN 0.057 nan 8.270 nan 0.000 0.434 232 S N 1.186 116.940 115.700 0.090 0.000 2.370 232 S HA -0.110 4.363 4.470 0.006 0.000 0.226 232 S C 1.978 176.601 174.600 0.037 0.000 1.033 232 S CA 1.053 59.283 58.200 0.050 0.000 1.011 232 S CB -0.202 63.022 63.200 0.041 0.000 0.852 232 S HN 0.194 nan 8.310 nan 0.000 0.457 233 L N -0.280 120.979 121.223 0.061 0.000 2.012 233 L HA -0.187 4.157 4.340 0.006 0.000 0.210 233 L C 2.363 179.276 176.870 0.071 0.000 1.073 233 L CA 1.812 56.687 54.840 0.059 0.000 0.748 233 L CB -0.558 41.543 42.059 0.070 0.000 0.891 233 L HN 0.365 nan 8.230 nan 0.000 0.431 234 Y N 0.228 120.520 120.300 -0.014 0.000 2.184 234 Y HA -0.179 4.374 4.550 0.006 0.000 0.290 234 Y C 2.265 178.101 175.900 -0.108 0.000 1.129 234 Y CA 1.441 59.512 58.100 -0.049 0.000 1.144 234 Y CB -0.144 38.280 38.460 -0.060 0.000 0.995 234 Y HN -0.020 nan 8.280 nan 0.000 0.513 235 L N -0.248 120.837 121.223 -0.231 0.000 2.109 235 L HA -0.151 4.193 4.340 0.006 0.000 0.207 235 L C 1.746 178.479 176.870 -0.228 0.000 1.086 235 L CA 1.359 56.007 54.840 -0.320 0.000 0.760 235 L CB -0.387 41.586 42.059 -0.144 0.000 0.910 235 L HN 0.209 nan 8.230 nan 0.000 0.437 236 D N -0.867 119.455 120.400 -0.131 0.000 2.277 236 D HA -0.064 4.579 4.640 0.006 0.000 0.209 236 D C 1.991 178.240 176.300 -0.085 0.000 0.970 236 D CA 0.785 54.734 54.000 -0.084 0.000 0.874 236 D CB 0.355 41.133 40.800 -0.038 0.000 0.982 236 D HN 0.294 nan 8.370 nan 0.000 0.504 237 E N -0.034 120.111 120.200 -0.091 0.000 2.290 237 E HA 0.173 4.527 4.350 0.006 0.000 0.199 237 E C 2.326 178.881 176.600 -0.076 0.000 0.912 237 E CA 0.060 56.425 56.400 -0.058 0.000 0.924 237 E CB 0.794 30.483 29.700 -0.019 0.000 0.901 237 E HN 0.263 nan 8.360 nan 0.000 0.487 238 I N 0.708 121.198 120.570 -0.134 0.000 2.512 238 I HA -0.103 4.070 4.170 0.006 0.000 0.247 238 I C 2.390 178.363 176.117 -0.241 0.000 1.094 238 I CA 0.230 61.459 61.300 -0.119 0.000 1.427 238 I CB -0.062 37.949 38.000 0.018 0.000 1.149 238 I HN 0.022 nan 8.210 nan 0.000 0.438 239 L N 2.649 123.547 121.223 -0.543 0.000 2.042 239 L HA -0.096 4.247 4.340 0.006 0.000 0.210 239 L C -0.639 176.112 176.870 -0.198 0.000 1.076 239 L CA 2.477 57.030 54.840 -0.479 0.000 0.749 239 L CB -1.673 39.965 42.059 -0.701 0.000 0.893 239 L HN 0.052 nan 8.230 nan 0.000 0.432 240 P HA -0.128 nan 4.420 nan 0.000 0.216 240 P C 1.618 178.896 177.300 -0.037 0.000 1.150 240 P CA 2.201 65.259 63.100 -0.070 0.000 0.837 240 P CB -0.389 31.277 31.700 -0.057 0.000 0.786 241 T N -2.781 111.751 114.554 -0.038 0.000 2.896 241 T HA -0.075 4.279 4.350 0.006 0.000 0.263 241 T C 1.732 176.441 174.700 0.016 0.000 1.050 241 T CA 0.577 62.678 62.100 0.001 0.000 1.140 241 T CB -1.204 67.668 68.868 0.008 0.000 0.877 241 T HN -0.068 nan 8.240 nan 0.000 0.457 242 L N 1.286 122.495 121.223 -0.022 0.000 2.017 242 L HA 0.026 4.369 4.340 0.006 0.000 0.208 242 L C 2.708 179.483 176.870 -0.159 0.000 1.073 242 L CA 1.903 56.710 54.840 -0.055 0.000 0.745 242 L CB -1.125 40.890 42.059 -0.074 0.000 0.894 242 L HN 0.218 nan 8.230 nan 0.000 0.432 243 Q N -0.745 118.977 119.800 -0.131 0.000 2.096 243 Q HA -0.212 4.131 4.340 0.006 0.000 0.204 243 Q C 2.515 178.515 176.000 0.001 0.000 0.982 243 Q CA 2.174 57.930 55.803 -0.079 0.000 0.850 243 Q CB -0.618 28.140 28.738 0.033 0.000 0.901 243 Q HN 0.610 nan 8.270 nan 0.000 0.422 244 S N -1.105 114.620 115.700 0.041 0.000 2.359 244 S HA -0.126 4.348 4.470 0.006 0.000 0.224 244 S C 1.899 176.604 174.600 0.174 0.000 1.035 244 S CA 1.520 59.781 58.200 0.102 0.000 1.018 244 S CB -0.893 62.362 63.200 0.091 0.000 0.876 244 S HN 0.652 nan 8.310 nan 0.000 0.448 245 G N 1.262 110.175 108.800 0.188 0.000 2.422 245 G HA2 -0.149 3.815 3.960 0.006 0.000 0.218 245 G HA3 -0.149 3.815 3.960 0.006 0.000 0.218 245 G C 1.471 176.528 174.900 0.261 0.000 1.146 245 G CA 0.992 46.299 45.100 0.345 0.000 0.769 245 G HN 0.422 nan 8.290 nan 0.000 0.547 246 M N 0.878 120.512 119.600 0.056 0.000 2.123 246 M HA 0.031 4.514 4.480 0.006 0.000 0.263 246 M C 2.069 178.380 176.300 0.018 0.000 1.069 246 M CA 0.930 56.203 55.300 -0.044 0.000 1.133 246 M CB -1.049 31.405 32.600 -0.243 0.000 1.356 246 M HN 0.074 nan 8.290 nan 0.000 0.415 247 D N 0.234 120.674 120.400 0.066 0.000 2.116 247 D HA -0.190 4.453 4.640 0.006 0.000 0.193 247 D C 1.783 178.126 176.300 0.073 0.000 0.998 247 D CA 1.133 55.179 54.000 0.077 0.000 0.836 247 D CB -0.544 40.317 40.800 0.101 0.000 0.951 247 D HN 0.302 nan 8.370 nan 0.000 0.449 248 F N 1.184 121.143 119.950 0.017 0.000 2.065 248 F HA -0.184 4.346 4.527 0.006 0.000 0.298 248 F C 2.110 177.858 175.800 -0.085 0.000 1.112 248 F CA 1.386 59.394 58.000 0.013 0.000 1.212 248 F CB -0.354 38.692 39.000 0.076 0.000 0.975 248 F HN -0.082 nan 8.300 nan 0.000 0.476 249 L N -0.046 121.067 121.223 -0.184 0.000 2.093 249 L HA -0.173 4.170 4.340 0.006 0.000 0.208 249 L C 2.722 179.351 176.870 -0.401 0.000 1.085 249 L CA 1.415 55.987 54.840 -0.447 0.000 0.755 249 L CB -0.713 41.072 42.059 -0.457 0.000 0.904 249 L HN 0.144 nan 8.230 nan 0.000 0.435 250 R N 0.089 120.446 120.500 -0.238 0.000 2.115 250 R HA -0.153 4.191 4.340 0.006 0.000 0.230 250 R C 1.021 177.211 176.300 -0.183 0.000 1.111 250 R CA 1.646 57.645 56.100 -0.169 0.000 0.976 250 R CB 0.090 30.353 30.300 -0.062 0.000 0.870 250 R HN 0.343 nan 8.270 nan 0.000 0.445 251 D N -1.040 119.232 120.400 -0.213 0.000 2.407 251 D HA 0.072 4.716 4.640 0.006 0.000 0.208 251 D C 0.004 176.144 176.300 -0.268 0.000 1.083 251 D CA 0.293 54.183 54.000 -0.183 0.000 0.844 251 D CB 0.441 41.180 40.800 -0.101 0.000 0.967 251 D HN 0.190 nan 8.370 nan 0.000 0.506 252 N N 0.336 118.757 118.700 -0.465 0.000 2.517 252 N HA 0.109 4.853 4.740 0.006 0.000 0.285 252 N C 1.329 176.531 175.510 -0.512 0.000 1.528 252 N CA -0.067 52.660 53.050 -0.538 0.000 0.892 252 N CB 1.661 39.605 38.487 -0.904 0.000 1.356 252 N HN 0.011 nan 8.380 nan 0.000 0.495 253 G N 2.707 111.256 108.800 -0.417 0.000 2.511 253 G HA2 -0.191 3.772 3.960 0.006 0.000 0.216 253 G HA3 -0.191 3.772 3.960 0.006 0.000 0.216 253 G C -0.769 173.936 174.900 -0.325 0.000 1.218 253 G CA 0.956 45.803 45.100 -0.423 0.000 0.788 253 G HN 0.230 nan 8.290 nan 0.000 0.560 254 P HA -0.097 nan 4.420 nan 0.000 0.216 254 P C 2.113 179.349 177.300 -0.106 0.000 1.150 254 P CA 2.054 65.075 63.100 -0.131 0.000 0.843 254 P CB -0.168 31.478 31.700 -0.089 0.000 0.787 255 A N -0.655 122.101 122.820 -0.107 0.000 1.969 255 A HA -0.120 4.203 4.320 0.006 0.000 0.218 255 A C 2.049 179.642 177.584 0.016 0.000 1.169 255 A CA 2.155 54.172 52.037 -0.034 0.000 0.635 255 A CB -1.422 17.571 19.000 -0.012 0.000 0.810 255 A HN 0.243 nan 8.150 nan 0.000 0.445 256 V N -5.079 114.822 119.914 -0.022 0.000 3.643 256 V HA 0.575 4.699 4.120 0.006 0.000 0.280 256 V C 1.218 177.348 176.094 0.060 0.000 1.351 256 V CA 0.768 63.129 62.300 0.101 0.000 1.073 256 V CB -0.435 31.540 31.823 0.253 0.000 0.863 256 V HN 1.504 nan 8.190 nan 0.000 0.436 257 G N -0.219 108.496 108.800 -0.140 0.000 2.130 257 G HA2 -0.250 3.713 3.960 0.006 0.000 0.216 257 G HA3 -0.250 3.713 3.960 0.006 0.000 0.216 257 G C 0.086 174.656 174.900 -0.550 0.000 0.999 257 G CA 0.004 44.977 45.100 -0.213 0.000 0.686 257 G HN 1.013 nan 8.290 nan 0.000 0.515 258 C N 1.395 120.165 119.300 -0.883 0.000 2.246 258 C HA 0.699 5.163 4.460 0.006 0.000 0.329 258 C C 1.862 176.438 174.990 -0.691 0.000 1.221 258 C CA -0.827 57.394 59.018 -1.329 0.000 1.697 258 C CB -1.047 25.624 27.740 -1.782 0.000 2.312 258 C HN 0.354 nan 8.230 nan 0.000 0.509 259 Y N 3.159 123.195 120.300 -0.441 0.000 2.200 259 Y HA 0.089 4.642 4.550 0.005 0.000 0.290 259 Y C 1.849 177.559 175.900 -0.316 0.000 1.137 259 Y CA 1.530 59.453 58.100 -0.295 0.000 1.163 259 Y CB -0.217 38.118 38.460 -0.209 0.000 0.988 259 Y HN 0.666 nan 8.280 nan 0.000 0.518 260 S N -0.450 115.153 115.700 -0.161 0.000 2.614 260 S HA 0.453 4.927 4.470 0.006 0.000 0.275 260 S C -1.607 172.894 174.600 -0.165 0.000 1.161 260 S CA -0.805 57.296 58.200 -0.165 0.000 0.969 260 S CB 0.782 63.873 63.200 -0.182 0.000 1.059 260 S HN 0.257 nan 8.310 nan 0.000 0.482 261 N N 2.549 121.146 118.700 -0.171 0.000 2.399 261 N HA 0.532 5.276 4.740 0.006 0.000 0.284 261 N C -1.280 174.184 175.510 -0.076 0.000 1.025 261 N CA -0.501 52.466 53.050 -0.138 0.000 0.885 261 N CB 1.106 39.460 38.487 -0.221 0.000 1.339 261 N HN 0.581 nan 8.380 nan 0.000 0.487 262 R N 2.222 122.690 120.500 -0.054 0.000 2.599 262 R HA 0.450 4.794 4.340 0.006 0.000 0.295 262 R C -1.425 174.874 176.300 -0.003 0.000 0.963 262 R CA -0.787 55.209 56.100 -0.174 0.000 0.883 262 R CB 1.722 31.790 30.300 -0.388 0.000 1.171 262 R HN 0.384 nan 8.270 nan 0.000 0.450 263 F N 4.363 124.203 119.950 -0.184 0.000 2.382 263 F HA 0.358 4.889 4.527 0.006 0.000 0.361 263 F C -0.559 175.204 175.800 -0.061 0.000 1.109 263 F CA -1.156 56.810 58.000 -0.057 0.000 1.031 263 F CB 1.058 40.073 39.000 0.025 0.000 1.234 263 F HN 0.260 nan 8.300 nan 0.000 0.445 264 V N 3.789 123.520 119.914 -0.305 0.000 2.769 264 V HA 0.740 4.863 4.120 0.006 0.000 0.312 264 V C -0.892 174.995 176.094 -0.345 0.000 1.058 264 V CA -0.983 61.146 62.300 -0.285 0.000 0.952 264 V CB 1.891 33.554 31.823 -0.266 0.000 1.019 264 V HN 0.778 nan 8.190 nan 0.000 0.445 265 R N 2.532 122.962 120.500 -0.117 0.000 2.562 265 R HA 0.505 4.848 4.340 0.006 0.000 0.298 265 R C -0.244 176.145 176.300 0.147 0.000 0.961 265 R CA -0.322 55.764 56.100 -0.023 0.000 0.881 265 R CB 1.212 31.437 30.300 -0.124 0.000 1.159 265 R HN 0.957 nan 8.270 nan 0.000 0.450 266 N N 2.781 121.568 118.700 0.145 0.000 2.479 266 N HA 0.244 4.987 4.740 0.006 0.000 0.257 266 N C -0.523 175.134 175.510 0.244 0.000 1.232 266 N CA 0.316 53.482 53.050 0.192 0.000 0.920 266 N CB 0.539 39.127 38.487 0.170 0.000 1.105 266 N HN 0.481 nan 8.380 nan 0.000 0.444 267 I N -2.670 118.018 120.570 0.198 0.000 2.969 267 I HA 0.559 4.732 4.170 0.006 0.000 0.307 267 I C -0.684 175.479 176.117 0.076 0.000 1.149 267 I CA -1.313 60.070 61.300 0.138 0.000 1.008 267 I CB 1.990 40.048 38.000 0.098 0.000 1.232 267 I HN 0.377 nan 8.210 nan 0.000 0.435 268 D N 2.606 123.024 120.400 0.029 0.000 2.447 268 D HA 0.115 4.759 4.640 0.006 0.000 0.265 268 D C 0.819 177.126 176.300 0.012 0.000 1.250 268 D CA -0.448 53.562 54.000 0.016 0.000 1.046 268 D CB 0.813 41.611 40.800 -0.003 0.000 1.095 268 D HN 0.610 nan 8.370 nan 0.000 0.555 269 I N -0.322 120.253 120.570 0.009 0.000 2.850 269 I HA -0.160 4.013 4.170 0.006 0.000 0.266 269 I C 0.644 176.752 176.117 -0.015 0.000 1.257 269 I CA 1.277 62.578 61.300 0.002 0.000 1.465 269 I CB -0.446 37.555 38.000 0.000 0.000 1.091 269 I HN 0.262 nan 8.210 nan 0.000 0.467 270 D N -0.302 120.082 120.400 -0.026 0.000 2.379 270 D HA 0.241 4.885 4.640 0.006 0.000 0.208 270 D C 1.757 178.016 176.300 -0.068 0.000 1.065 270 D CA 0.962 54.937 54.000 -0.043 0.000 0.848 270 D CB 0.534 41.309 40.800 -0.042 0.000 0.949 270 D HN 0.376 nan 8.370 nan 0.000 0.509 271 G N 1.120 109.873 108.800 -0.079 0.000 2.179 271 G HA2 -0.226 3.738 3.960 0.006 0.000 0.220 271 G HA3 -0.226 3.738 3.960 0.006 0.000 0.220 271 G C 0.131 174.854 174.900 -0.295 0.000 0.990 271 G CA -0.540 44.472 45.100 -0.148 0.000 0.646 271 G HN 0.153 nan 8.290 nan 0.000 0.517 272 N N 0.746 119.324 118.700 -0.202 0.000 2.513 272 N HA 0.422 5.166 4.740 0.006 0.000 0.268 272 N C 0.058 175.483 175.510 -0.141 0.000 1.180 272 N CA 0.112 53.035 53.050 -0.211 0.000 0.948 272 N CB 0.357 38.791 38.487 -0.089 0.000 1.083 272 N HN 0.047 nan 8.380 nan 0.000 0.455 273 F N 1.343 121.288 119.950 -0.008 0.000 2.518 273 F HA 0.209 4.740 4.527 0.006 0.000 0.359 273 F C 1.017 176.808 175.800 -0.015 0.000 1.118 273 F CA -0.216 57.788 58.000 0.007 0.000 1.287 273 F CB 0.227 39.249 39.000 0.037 0.000 1.132 273 F HN 0.119 nan 8.300 nan 0.000 0.587 274 L N 2.300 123.640 121.223 0.195 0.000 2.313 274 L HA 0.401 4.745 4.340 0.006 0.000 0.268 274 L C -0.027 176.732 176.870 -0.185 0.000 1.010 274 L CA -0.994 53.844 54.840 -0.003 0.000 0.814 274 L CB 1.189 43.236 42.059 -0.021 0.000 1.304 274 L HN 0.339 nan 8.230 nan 0.000 0.441 275 D N 2.527 122.649 120.400 -0.462 0.000 3.085 275 D HA 0.405 5.048 4.640 0.006 0.000 0.243 275 D C -0.796 174.572 176.300 -1.553 0.000 1.232 275 D CA 0.344 53.584 54.000 -1.267 0.000 0.913 275 D CB -0.145 39.904 40.800 -1.252 0.000 1.108 275 D HN 0.074 nan 8.370 nan 0.000 0.468 276 L N -0.014 120.736 121.223 -0.789 0.000 2.422 276 L HA 0.473 4.817 4.340 0.006 0.000 0.264 276 L C 0.031 176.996 176.870 0.157 0.000 0.984 276 L CA -0.675 54.030 54.840 -0.224 0.000 0.819 276 L CB 2.229 44.289 42.059 0.001 0.000 1.330 276 L HN -0.090 nan 8.230 nan 0.000 0.410 277 S N 0.368 116.344 115.700 0.460 0.000 2.618 277 S HA 0.936 5.410 4.470 0.006 0.000 0.277 277 S C -1.379 173.519 174.600 0.498 0.000 1.138 277 S CA -0.771 57.633 58.200 0.340 0.000 0.844 277 S CB 2.079 65.445 63.200 0.276 0.000 1.127 277 S HN 0.634 nan 8.310 nan 0.000 0.474 278 Y N -1.001 119.471 120.300 0.287 0.000 2.609 278 Y HA 0.581 5.134 4.550 0.006 0.000 0.336 278 Y C -0.850 175.301 175.900 0.419 0.000 1.129 278 Y CA -1.173 57.142 58.100 0.358 0.000 1.040 278 Y CB 0.795 39.442 38.460 0.312 0.000 1.310 278 Y HN 0.842 nan 8.280 nan 0.000 0.460 279 N N 1.672 120.729 118.700 0.595 0.000 2.514 279 N HA 0.420 5.164 4.740 0.006 0.000 0.277 279 N C -1.351 174.412 175.510 0.421 0.000 1.126 279 N CA -0.303 53.008 53.050 0.435 0.000 0.978 279 N CB 0.643 39.307 38.487 0.295 0.000 1.106 279 N HN 0.712 nan 8.380 nan 0.000 0.461 280 I N 2.263 123.007 120.570 0.290 0.000 2.382 280 I HA 0.349 4.522 4.170 0.006 0.000 0.285 280 I C 0.343 176.536 176.117 0.128 0.000 1.007 280 I CA -0.715 60.718 61.300 0.221 0.000 1.142 280 I CB 1.827 39.935 38.000 0.180 0.000 1.289 280 I HN 0.503 nan 8.210 nan 0.000 0.453 281 G N 4.286 113.150 108.800 0.107 0.000 2.683 281 G HA2 0.582 4.545 3.960 0.006 0.000 0.299 281 G HA3 0.582 4.545 3.960 0.006 0.000 0.299 281 G C -1.355 173.620 174.900 0.124 0.000 1.432 281 G CA -0.430 44.749 45.100 0.133 0.000 0.978 281 G HN 0.538 nan 8.290 nan 0.000 0.513 282 H N 0.754 119.835 119.070 0.018 0.000 2.488 282 H HA 0.566 5.125 4.556 0.006 0.000 0.322 282 H C -1.032 174.257 175.328 -0.066 0.000 1.078 282 H CA -0.176 55.940 56.048 0.113 0.000 1.260 282 H CB 1.256 31.064 29.762 0.076 0.000 1.425 282 H HN 0.573 nan 8.280 nan 0.000 0.471 283 W N 0.649 121.971 121.300 0.036 0.000 2.844 283 W HA 0.532 5.195 4.660 0.005 0.000 0.340 283 W C 0.778 177.153 176.519 -0.239 0.000 1.093 283 W CA -0.801 56.436 57.345 -0.180 0.000 1.212 283 W CB 1.466 30.841 29.460 -0.142 0.000 1.422 283 W HN 0.719 nan 8.180 nan 0.000 0.515 284 A N 1.246 123.883 122.820 -0.306 0.000 2.015 284 A HA 0.150 4.474 4.320 0.006 0.000 0.219 284 A C 0.619 178.318 177.584 0.192 0.000 1.163 284 A CA 1.641 53.564 52.037 -0.191 0.000 0.646 284 A CB -0.457 18.328 19.000 -0.358 0.000 0.806 284 A HN 0.556 nan 8.150 nan 0.000 0.448 285 S N -3.138 112.650 115.700 0.146 0.000 2.565 285 S HA 0.453 4.926 4.470 0.006 0.000 0.269 285 S C 0.138 174.758 174.600 0.033 0.000 1.153 285 S CA -0.152 58.114 58.200 0.111 0.000 0.835 285 S CB 0.738 63.986 63.200 0.079 0.000 1.122 285 S HN 0.434 nan 8.310 nan 0.000 0.462 286 L N 1.660 122.855 121.223 -0.046 0.000 2.046 286 L HA -0.049 4.295 4.340 0.006 0.000 0.208 286 L C 2.215 179.003 176.870 -0.138 0.000 1.077 286 L CA 2.726 57.481 54.840 -0.142 0.000 0.747 286 L CB -0.873 41.053 42.059 -0.223 0.000 0.896 286 L HN 0.939 nan 8.230 nan 0.000 0.432 287 D N -1.611 118.745 120.400 -0.072 0.000 2.178 287 D HA -0.262 4.381 4.640 0.006 0.000 0.202 287 D C 1.850 178.115 176.300 -0.058 0.000 0.974 287 D CA 1.171 55.137 54.000 -0.057 0.000 0.841 287 D CB -0.367 40.419 40.800 -0.024 0.000 0.953 287 D HN 0.553 nan 8.370 nan 0.000 0.478 288 Q N -0.194 119.596 119.800 -0.017 0.000 2.079 288 Q HA -0.078 4.265 4.340 0.006 0.000 0.200 288 Q C 2.353 178.283 176.000 -0.117 0.000 0.974 288 Q CA 0.730 56.568 55.803 0.058 0.000 0.840 288 Q CB -0.121 28.744 28.738 0.211 0.000 0.898 288 Q HN 0.218 nan 8.270 nan 0.000 0.430 289 L N 1.285 122.211 121.223 -0.494 0.000 2.012 289 L HA -0.213 4.130 4.340 0.006 0.000 0.210 289 L C 1.791 178.364 176.870 -0.496 0.000 1.073 289 L CA 1.892 56.059 54.840 -1.122 0.000 0.748 289 L CB -0.393 40.935 42.059 -1.218 0.000 0.891 289 L HN 0.156 nan 8.230 nan 0.000 0.431 290 E N -0.749 119.282 120.200 -0.281 0.000 2.065 290 E HA -0.267 4.087 4.350 0.006 0.000 0.201 290 E C 2.231 178.729 176.600 -0.170 0.000 1.016 290 E CA 1.486 57.792 56.400 -0.156 0.000 0.818 290 E CB -0.181 29.469 29.700 -0.082 0.000 0.749 290 E HN 0.397 nan 8.360 nan 0.000 0.453 291 R N 0.081 120.508 120.500 -0.122 0.000 2.083 291 R HA -0.178 4.165 4.340 0.006 0.000 0.237 291 R C 1.967 178.213 176.300 -0.090 0.000 1.137 291 R CA 1.386 57.426 56.100 -0.101 0.000 0.951 291 R CB -1.094 29.196 30.300 -0.016 0.000 0.851 291 R HN 0.396 nan 8.270 nan 0.000 0.434 292 W N 2.237 123.438 121.300 -0.165 0.000 2.333 292 W HA -0.266 4.398 4.660 0.006 0.000 0.316 292 W C 2.582 178.983 176.519 -0.197 0.000 1.215 292 W CA 2.668 59.964 57.345 -0.082 0.000 1.278 292 W CB -0.456 29.040 29.460 0.059 0.000 1.154 292 W HN 0.236 nan 8.180 nan 0.000 0.486 293 S N 0.400 115.976 115.700 -0.207 0.000 2.370 293 S HA -0.321 4.152 4.470 0.006 0.000 0.226 293 S C 1.620 175.753 174.600 -0.780 0.000 1.033 293 S CA 1.671 59.535 58.200 -0.559 0.000 1.011 293 S CB -1.073 61.911 63.200 -0.360 0.000 0.852 293 S HN 0.682 nan 8.310 nan 0.000 0.457 294 E N 0.967 120.579 120.200 -0.980 0.000 2.479 294 E HA 0.100 4.453 4.350 0.006 0.000 0.193 294 E C 1.512 177.471 176.600 -1.069 0.000 1.049 294 E CA 0.733 56.073 56.400 -1.766 0.000 0.870 294 E CB 0.026 28.783 29.700 -1.571 0.000 0.944 294 E HN 0.718 nan 8.360 nan 0.000 0.492 295 S N -0.857 114.437 115.700 -0.677 0.000 2.691 295 S HA 0.012 4.486 4.470 0.006 0.000 0.258 295 S C 0.647 174.996 174.600 -0.418 0.000 1.078 295 S CA -0.547 57.377 58.200 -0.461 0.000 1.000 295 S CB -0.433 62.577 63.200 -0.317 0.000 0.942 295 S HN 0.326 nan 8.310 nan 0.000 0.521 296 H N 3.645 122.332 119.070 -0.637 0.000 2.803 296 H HA 0.243 4.802 4.556 0.006 0.000 0.330 296 H C -1.883 173.142 175.328 -0.505 0.000 1.057 296 H CA -0.877 54.772 56.048 -0.665 0.000 1.458 296 H CB 1.442 30.510 29.762 -1.157 0.000 1.470 296 H HN 0.086 nan 8.280 nan 0.000 0.560 297 P HA -0.216 nan 4.420 nan 0.000 0.216 297 P C 1.583 178.777 177.300 -0.177 0.000 1.157 297 P CA 2.753 65.633 63.100 -0.366 0.000 0.880 297 P CB 0.030 31.484 31.700 -0.409 0.000 0.791 298 T N -3.625 110.909 114.554 -0.033 0.000 2.674 298 T HA -0.264 4.089 4.350 0.006 0.000 0.265 298 T C 1.913 176.632 174.700 0.033 0.000 1.039 298 T CA 1.452 63.598 62.100 0.076 0.000 1.150 298 T CB -1.509 67.499 68.868 0.233 0.000 0.864 298 T HN 0.198 nan 8.240 nan 0.000 0.427 299 H N 1.342 120.290 119.070 -0.203 0.000 2.389 299 H HA 0.127 4.686 4.556 0.006 0.000 0.299 299 H C 2.279 177.606 175.328 -0.002 0.000 1.081 299 H CA 1.197 57.145 56.048 -0.166 0.000 1.345 299 H CB -0.230 29.217 29.762 -0.525 0.000 1.393 299 H HN 0.348 nan 8.280 nan 0.000 0.520 300 L N 0.260 121.428 121.223 -0.090 0.000 2.131 300 L HA -0.187 4.157 4.340 0.006 0.000 0.210 300 L C 2.949 179.856 176.870 0.061 0.000 1.092 300 L CA 0.996 55.825 54.840 -0.017 0.000 0.759 300 L CB -0.283 41.707 42.059 -0.115 0.000 0.903 300 L HN 0.204 nan 8.230 nan 0.000 0.435 301 R N 0.483 120.986 120.500 0.006 0.000 2.070 301 R HA -0.169 4.175 4.340 0.006 0.000 0.232 301 R C 2.313 178.648 176.300 0.058 0.000 1.138 301 R CA 2.026 58.142 56.100 0.027 0.000 0.936 301 R CB -0.443 29.861 30.300 0.006 0.000 0.839 301 R HN 0.418 nan 8.270 nan 0.000 0.429 302 I N -2.157 118.437 120.570 0.039 0.000 2.493 302 I HA -0.146 4.027 4.170 0.006 0.000 0.254 302 I C 2.086 178.269 176.117 0.110 0.000 1.160 302 I CA 1.113 62.451 61.300 0.064 0.000 1.445 302 I CB -0.554 37.482 38.000 0.060 0.000 1.086 302 I HN 0.033 nan 8.210 nan 0.000 0.433 303 F N 3.552 123.443 119.950 -0.098 0.000 2.095 303 F HA -0.277 4.254 4.527 0.006 0.000 0.298 303 F C 2.722 178.642 175.800 0.201 0.000 1.104 303 F CA 2.736 60.751 58.000 0.024 0.000 1.232 303 F CB -0.529 38.486 39.000 0.026 0.000 0.987 303 F HN 0.226 nan 8.300 nan 0.000 0.475 304 T N -3.355 111.316 114.554 0.194 0.000 2.904 304 T HA -0.130 4.223 4.350 0.006 0.000 0.267 304 T C 1.874 176.631 174.700 0.095 0.000 1.059 304 T CA 1.584 63.730 62.100 0.078 0.000 1.137 304 T CB -1.126 67.801 68.868 0.098 0.000 0.879 304 T HN 0.280 nan 8.240 nan 0.000 0.467 305 T N 1.511 116.126 114.554 0.102 0.000 2.708 305 T HA -0.004 4.350 4.350 0.006 0.000 0.266 305 T C 1.327 176.072 174.700 0.076 0.000 1.037 305 T CA 1.339 63.487 62.100 0.081 0.000 1.146 305 T CB -0.654 68.264 68.868 0.083 0.000 0.865 305 T HN 0.414 nan 8.240 nan 0.000 0.435 306 F N 1.050 120.977 119.950 -0.037 0.000 2.095 306 F HA -0.077 4.453 4.527 0.006 0.000 0.298 306 F C 1.787 177.437 175.800 -0.250 0.000 1.104 306 F CA 1.124 59.041 58.000 -0.139 0.000 1.232 306 F CB -0.500 38.392 39.000 -0.179 0.000 0.987 306 F HN 0.063 nan 8.300 nan 0.000 0.475 307 F N 0.510 120.305 119.950 -0.258 0.000 2.154 307 F HA -0.214 4.316 4.527 0.006 0.000 0.301 307 F C 2.708 178.350 175.800 -0.263 0.000 1.087 307 F CA 1.767 59.585 58.000 -0.304 0.000 1.274 307 F CB -0.694 38.203 39.000 -0.172 0.000 1.009 307 F HN -0.088 nan 8.300 nan 0.000 0.485 308 R N 0.764 121.258 120.500 -0.011 0.000 2.075 308 R HA -0.100 4.243 4.340 0.006 0.000 0.232 308 R C 2.080 178.302 176.300 -0.130 0.000 1.126 308 R CA 1.992 58.069 56.100 -0.039 0.000 0.963 308 R CB -0.558 29.739 30.300 -0.005 0.000 0.858 308 R HN 0.329 nan 8.270 nan 0.000 0.435 309 V N -2.470 117.313 119.914 -0.218 0.000 3.354 309 V HA 0.263 4.386 4.120 0.006 0.000 0.258 309 V C 2.300 178.164 176.094 -0.383 0.000 1.159 309 V CA 0.921 63.080 62.300 -0.236 0.000 1.125 309 V CB -0.412 31.311 31.823 -0.167 0.000 0.774 309 V HN 0.203 nan 8.190 nan 0.000 0.464 310 A N 1.382 123.801 122.820 -0.669 0.000 1.971 310 A HA -0.197 4.126 4.320 0.006 0.000 0.222 310 A C 2.480 179.831 177.584 -0.388 0.000 1.182 310 A CA 2.888 54.421 52.037 -0.840 0.000 0.649 310 A CB -1.010 17.270 19.000 -1.201 0.000 0.818 310 A HN 1.037 nan 8.150 nan 0.000 0.458 311 A N -1.250 121.422 122.820 -0.247 0.000 1.873 311 A HA 0.187 4.510 4.320 0.006 0.000 0.215 311 A C 2.276 179.811 177.584 -0.083 0.000 1.186 311 A CA 1.904 53.870 52.037 -0.117 0.000 0.616 311 A CB -0.995 17.960 19.000 -0.075 0.000 0.823 311 A HN 0.908 nan 8.150 nan 0.000 0.442 312 G N -1.601 107.144 108.800 -0.093 0.000 3.020 312 G HA2 0.374 4.338 3.960 0.006 0.000 0.217 312 G HA3 0.374 4.338 3.960 0.006 0.000 0.217 312 G C 0.359 175.229 174.900 -0.050 0.000 1.144 312 G CA -0.144 44.923 45.100 -0.054 0.000 0.760 312 G HN 0.365 nan 8.290 nan 0.000 0.548 313 L N 2.535 123.704 121.223 -0.089 0.000 2.578 313 L HA 0.243 4.587 4.340 0.006 0.000 0.279 313 L C 1.499 178.365 176.870 -0.006 0.000 1.227 313 L CA 1.014 55.819 54.840 -0.059 0.000 0.900 313 L CB 1.136 43.120 42.059 -0.126 0.000 1.144 313 L HN 0.132 nan 8.230 nan 0.000 0.496 314 S N 2.482 118.192 115.700 0.015 0.000 2.930 314 S HA 0.256 4.729 4.470 0.006 0.000 0.253 314 S C 1.186 175.799 174.600 0.021 0.000 1.083 314 S CA -0.464 57.748 58.200 0.020 0.000 0.836 314 S CB 0.109 63.315 63.200 0.011 0.000 0.814 314 S HN 0.602 nan 8.310 nan 0.000 0.467 315 K N 0.708 121.121 120.400 0.022 0.000 2.399 315 K HA 0.448 4.772 4.320 0.006 0.000 0.196 315 K C 0.201 176.806 176.600 0.007 0.000 1.103 315 K CA -0.194 56.096 56.287 0.004 0.000 0.986 315 K CB -0.389 32.114 32.500 0.005 0.000 0.952 315 K HN 0.419 nan 8.250 nan 0.000 0.541 316 L N 2.591 123.843 121.223 0.049 0.000 2.455 316 L HA 0.067 4.411 4.340 0.006 0.000 0.272 316 L C -0.510 176.411 176.870 0.086 0.000 1.174 316 L CA 0.472 55.352 54.840 0.067 0.000 0.869 316 L CB 0.246 42.362 42.059 0.095 0.000 1.130 316 L HN -0.021 nan 8.230 nan 0.000 0.474 317 R N 5.980 126.507 120.500 0.044 0.000 2.288 317 R HA 0.601 4.944 4.340 0.006 0.000 0.326 317 R C -1.252 175.260 176.300 0.353 0.000 0.959 317 R CA -0.435 55.690 56.100 0.042 0.000 0.834 317 R CB 0.932 30.899 30.300 -0.556 0.000 1.157 317 R HN 0.624 nan 8.270 nan 0.000 0.470 318 L N 4.496 126.062 121.223 0.572 0.000 2.346 318 L HA 0.646 4.990 4.340 0.006 0.000 0.276 318 L C -0.839 176.375 176.870 0.573 0.000 1.006 318 L CA -1.107 54.025 54.840 0.486 0.000 0.817 318 L CB 1.168 43.387 42.059 0.267 0.000 1.272 318 L HN 0.591 nan 8.230 nan 0.000 0.421 319 Y N 0.140 120.589 120.300 0.248 0.000 2.689 319 Y HA 0.668 5.221 4.550 0.006 0.000 0.333 319 Y C -1.189 174.730 175.900 0.032 0.000 1.208 319 Y CA -1.239 56.882 58.100 0.034 0.000 1.055 319 Y CB 1.209 39.785 38.460 0.195 0.000 1.304 319 Y HN 0.665 nan 8.280 nan 0.000 0.455 320 H N -0.477 118.492 119.070 -0.168 0.000 3.008 320 H HA 0.711 5.271 4.556 0.006 0.000 0.354 320 H C -1.929 173.354 175.328 -0.076 0.000 1.252 320 H CA -0.938 55.010 56.048 -0.167 0.000 1.117 320 H CB 2.995 32.693 29.762 -0.107 0.000 1.857 320 H HN 0.915 nan 8.280 nan 0.000 0.547 321 E N 1.622 121.979 120.200 0.261 0.000 2.272 321 E HA 0.550 4.903 4.350 0.006 0.000 0.269 321 E C -1.597 175.053 176.600 0.083 0.000 0.877 321 E CA -1.129 55.383 56.400 0.187 0.000 0.755 321 E CB 3.135 32.942 29.700 0.179 0.000 1.192 321 E HN 0.332 nan 8.360 nan 0.000 0.422 322 V N 1.782 121.716 119.914 0.035 0.000 2.638 322 V HA 0.454 4.577 4.120 0.006 0.000 0.306 322 V C -0.616 175.573 176.094 0.159 0.000 1.052 322 V CA -0.679 61.644 62.300 0.038 0.000 0.885 322 V CB 1.904 33.713 31.823 -0.023 0.000 0.999 322 V HN 0.806 nan 8.190 nan 0.000 0.424 323 S N 2.516 118.323 115.700 0.178 0.000 2.566 323 S HA 0.868 5.341 4.470 0.006 0.000 0.298 323 S C -0.421 174.033 174.600 -0.243 0.000 1.083 323 S CA -0.737 57.548 58.200 0.143 0.000 0.978 323 S CB 2.218 65.534 63.200 0.194 0.000 1.073 323 S HN 0.958 nan 8.310 nan 0.000 0.491 324 V N -0.437 119.316 119.914 -0.268 0.000 2.960 324 V HA 0.900 5.023 4.120 0.006 0.000 0.315 324 V C -1.668 174.066 176.094 -0.601 0.000 1.087 324 V CA -0.961 60.992 62.300 -0.578 0.000 0.982 324 V CB 1.178 32.836 31.823 -0.275 0.000 1.039 324 V HN 0.716 nan 8.190 nan 0.000 0.437 325 F N -0.103 119.938 119.950 0.152 0.000 2.569 325 F HA 0.619 5.149 4.527 0.005 0.000 0.312 325 F C -0.032 175.833 175.800 0.109 0.000 1.109 325 F CA -0.990 57.092 58.000 0.137 0.000 0.919 325 F CB 1.002 40.084 39.000 0.136 0.000 1.211 325 F HN 0.474 nan 8.300 nan 0.000 0.446 326 D N 1.033 121.600 120.400 0.278 0.000 2.478 326 D HA 0.204 4.847 4.640 0.006 0.000 0.234 326 D C 1.188 177.607 176.300 0.200 0.000 1.154 326 D CA 0.548 54.665 54.000 0.195 0.000 0.874 326 D CB 0.980 41.870 40.800 0.151 0.000 1.198 326 D HN 0.694 nan 8.370 nan 0.000 0.455 327 A N 2.317 125.236 122.820 0.165 0.000 1.927 327 A HA -0.218 4.105 4.320 0.006 0.000 0.220 327 A C 2.006 179.655 177.584 0.108 0.000 1.185 327 A CA 2.482 54.610 52.037 0.151 0.000 0.639 327 A CB -0.753 18.335 19.000 0.148 0.000 0.820 327 A HN 0.609 nan 8.150 nan 0.000 0.451 328 A N -1.061 121.811 122.820 0.087 0.000 2.119 328 A HA -0.001 4.323 4.320 0.006 0.000 0.217 328 A C 1.007 178.603 177.584 0.020 0.000 1.153 328 A CA 1.269 53.336 52.037 0.049 0.000 0.692 328 A CB -0.226 18.802 19.000 0.046 0.000 0.799 328 A HN 0.376 nan 8.150 nan 0.000 0.458 329 D N 0.603 121.027 120.400 0.040 0.000 2.690 329 D HA 0.224 4.867 4.640 0.006 0.000 0.236 329 D C -0.225 176.000 176.300 -0.125 0.000 1.218 329 D CA 0.407 54.407 54.000 0.000 0.000 0.829 329 D CB 0.044 40.897 40.800 0.088 0.000 1.009 329 D HN 0.582 nan 8.370 nan 0.000 0.482 330 Q N 0.132 119.827 119.800 -0.175 0.000 2.377 330 Q HA 0.627 4.970 4.340 0.006 0.000 0.279 330 Q C -1.434 174.314 176.000 -0.421 0.000 1.049 330 Q CA -0.904 54.665 55.803 -0.390 0.000 0.825 330 Q CB 3.115 31.662 28.738 -0.319 0.000 1.401 330 Q HN 0.006 nan 8.270 nan 0.000 0.404 331 L N 1.533 122.359 121.223 -0.662 0.000 2.543 331 L HA 0.502 4.845 4.340 0.006 0.000 0.265 331 L C -2.271 174.238 176.870 -0.602 0.000 0.945 331 L CA -0.213 54.345 54.840 -0.470 0.000 0.869 331 L CB 1.595 43.521 42.059 -0.221 0.000 1.294 331 L HN 0.587 nan 8.230 nan 0.000 0.405 332 Y N 2.933 123.232 120.300 -0.001 0.000 2.376 332 Y HA 0.612 5.166 4.550 0.006 0.000 0.326 332 Y C -0.247 175.623 175.900 -0.052 0.000 0.970 332 Y CA -0.650 57.427 58.100 -0.037 0.000 1.248 332 Y CB 1.496 40.008 38.460 0.087 0.000 1.117 332 Y HN 0.498 nan 8.280 nan 0.000 0.476 333 E N 2.855 122.995 120.200 -0.100 0.000 2.212 333 E HA 0.561 4.915 4.350 0.006 0.000 0.268 333 E C -1.620 174.878 176.600 -0.171 0.000 0.902 333 E CA -1.030 55.407 56.400 0.062 0.000 0.779 333 E CB 2.023 31.933 29.700 0.349 0.000 1.172 333 E HN 0.479 nan 8.360 nan 0.000 0.409 334 Y N 1.195 121.701 120.300 0.343 0.000 2.457 334 Y HA 0.476 5.029 4.550 0.006 0.000 0.343 334 Y C -0.440 175.560 175.900 0.166 0.000 0.994 334 Y CA -0.832 57.443 58.100 0.292 0.000 1.031 334 Y CB 1.442 39.981 38.460 0.132 0.000 1.246 334 Y HN 0.334 nan 8.280 nan 0.000 0.449 335 I N 3.424 124.167 120.570 0.289 0.000 2.439 335 I HA 0.291 4.464 4.170 0.006 0.000 0.285 335 I C -0.541 175.668 176.117 0.152 0.000 1.021 335 I CA -0.876 60.492 61.300 0.114 0.000 1.091 335 I CB 1.353 39.314 38.000 -0.065 0.000 1.242 335 I HN 0.684 nan 8.210 nan 0.000 0.439 336 N N 2.822 121.575 118.700 0.087 0.000 2.721 336 N HA -0.164 4.579 4.740 0.006 0.000 0.249 336 N C -0.650 174.889 175.510 0.049 0.000 1.072 336 N CA 0.564 53.648 53.050 0.057 0.000 0.710 336 N CB -1.195 37.323 38.487 0.052 0.000 0.993 336 N HN 0.507 nan 8.380 nan 0.000 0.547 337 C N 0.461 119.787 119.300 0.043 0.000 2.398 337 C HA 0.365 4.829 4.460 0.006 0.000 0.364 337 C C 1.199 176.070 174.990 -0.199 0.000 1.219 337 C CA -0.926 58.052 59.018 -0.066 0.000 2.312 337 C CB 0.278 28.006 27.740 -0.019 0.000 2.428 337 C HN 0.584 nan 8.230 nan 0.000 0.564 338 H N 0.716 119.584 119.070 -0.337 0.000 2.871 338 H HA 0.172 4.731 4.556 0.006 0.000 0.355 338 H C -2.348 172.809 175.328 -0.284 0.000 1.092 338 H CA -1.271 54.555 56.048 -0.369 0.000 1.420 338 H CB -0.282 29.075 29.762 -0.675 0.000 1.400 338 H HN 0.338 nan 8.280 nan 0.000 0.604 339 P HA 0.022 nan 4.420 nan 0.000 0.239 339 P C 1.069 178.255 177.300 -0.189 0.000 1.184 339 P CA 1.502 64.502 63.100 -0.166 0.000 0.760 339 P CB 0.151 31.799 31.700 -0.087 0.000 0.884 340 G N -1.487 107.255 108.800 -0.096 0.000 3.126 340 G HA2 -0.001 3.962 3.960 0.006 0.000 0.224 340 G HA3 -0.001 3.962 3.960 0.006 0.000 0.224 340 G C 0.242 174.969 174.900 -0.288 0.000 1.142 340 G CA 0.077 45.121 45.100 -0.094 0.000 0.759 340 G HN 0.148 nan 8.290 nan 0.000 0.550 341 T N 1.626 115.790 114.554 -0.649 0.000 2.834 341 T HA 0.450 4.803 4.350 0.006 0.000 0.298 341 T C 1.486 175.819 174.700 -0.611 0.000 0.966 341 T CA 0.521 62.206 62.100 -0.691 0.000 1.141 341 T CB 1.014 69.395 68.868 -0.813 0.000 0.905 341 T HN 0.641 nan 8.240 nan 0.000 0.535 342 G N 3.972 112.509 108.800 -0.438 0.000 2.698 342 G HA2 -0.344 3.620 3.960 0.006 0.000 0.337 342 G HA3 -0.344 3.620 3.960 0.006 0.000 0.337 342 G C 1.136 175.770 174.900 -0.443 0.000 1.286 342 G CA 0.550 45.410 45.100 -0.400 0.000 1.000 342 G HN 0.583 nan 8.290 nan 0.000 0.547 343 M N 0.797 120.117 119.600 -0.466 0.000 2.557 343 M HA 0.201 4.684 4.480 0.006 0.000 0.259 343 M C 2.663 178.679 176.300 -0.474 0.000 1.086 343 M CA 0.799 55.798 55.300 -0.502 0.000 1.096 343 M CB -1.212 31.073 32.600 -0.524 0.000 1.424 343 M HN 0.446 nan 8.290 nan 0.000 0.488 344 L N -0.987 119.856 121.223 -0.633 0.000 2.131 344 L HA -0.201 4.142 4.340 0.006 0.000 0.210 344 L C 2.659 179.326 176.870 -0.337 0.000 1.092 344 L CA 0.991 55.516 54.840 -0.524 0.000 0.759 344 L CB -0.642 41.016 42.059 -0.668 0.000 0.903 344 L HN 0.309 nan 8.230 nan 0.000 0.435 345 R N 0.262 120.575 120.500 -0.312 0.000 2.073 345 R HA -0.166 4.177 4.340 0.006 0.000 0.234 345 R C 1.027 177.230 176.300 -0.163 0.000 1.134 345 R CA 1.904 57.880 56.100 -0.206 0.000 0.952 345 R CB 0.066 30.260 30.300 -0.176 0.000 0.850 345 R HN 0.323 nan 8.270 nan 0.000 0.433 346 D N -0.593 119.697 120.400 -0.183 0.000 2.398 346 D HA 0.164 4.807 4.640 0.006 0.000 0.210 346 D C -0.343 175.853 176.300 -0.172 0.000 1.094 346 D CA 0.131 54.053 54.000 -0.131 0.000 0.839 346 D CB 0.745 41.531 40.800 -0.023 0.000 0.963 346 D HN 0.237 nan 8.370 nan 0.000 0.506 347 A N 1.197 123.886 122.820 -0.218 0.000 2.477 347 A HA 0.333 4.657 4.320 0.006 0.000 0.246 347 A C 0.697 178.219 177.584 -0.102 0.000 1.078 347 A CA -0.439 51.493 52.037 -0.176 0.000 0.770 347 A CB 0.275 19.176 19.000 -0.165 0.000 1.011 347 A HN 0.093 nan 8.150 nan 0.000 0.494 348 V N 2.428 122.302 119.914 -0.067 0.000 2.521 348 V HA 0.482 4.606 4.120 0.006 0.000 0.286 348 V C 0.645 176.719 176.094 -0.032 0.000 1.034 348 V CA -0.007 62.269 62.300 -0.040 0.000 1.045 348 V CB -0.323 31.487 31.823 -0.021 0.000 0.974 348 V HN 1.089 nan 8.190 nan 0.000 0.480 349 T N 2.362 116.897 114.554 -0.032 0.000 2.813 349 T HA 0.420 4.774 4.350 0.006 0.000 0.297 349 T C 1.139 175.832 174.700 -0.013 0.000 1.036 349 T CA -0.100 61.986 62.100 -0.025 0.000 1.044 349 T CB 0.868 69.719 68.868 -0.028 0.000 0.993 349 T HN 0.537 nan 8.240 nan 0.000 0.535 350 I N 1.004 121.569 120.570 -0.007 0.000 2.264 350 I HA -0.088 4.086 4.170 0.006 0.000 0.248 350 I C 2.606 178.721 176.117 -0.003 0.000 1.111 350 I CA 1.538 62.837 61.300 -0.001 0.000 1.382 350 I CB -0.544 37.457 38.000 0.003 0.000 1.060 350 I HN 0.843 nan 8.210 nan 0.000 0.418 351 A N 0.286 123.102 122.820 -0.006 0.000 2.310 351 A HA 0.076 4.400 4.320 0.006 0.000 0.230 351 A C 0.595 178.174 177.584 -0.008 0.000 1.294 351 A CA -0.029 52.004 52.037 -0.007 0.000 0.898 351 A CB -0.678 18.317 19.000 -0.008 0.000 0.917 351 A HN 0.482 nan 8.150 nan 0.000 0.491 352 E N 0.000 120.195 120.200 -0.008 0.000 2.725 352 E HA 0.000 4.353 4.350 0.006 0.000 0.291 352 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 352 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 352 E HN 0.000 nan 8.360 nan 0.000 0.440