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 1krf_1_A DATA FIRST_RESID 36 DATA SEQUENCE SNQAKADAVK EAFQHAWNGY MKYAFPHDEL TPVSNGHADS RNGWGASAVD DATA SEQUENCE ALSTAVIMGK ADVVNAILEH VADIDFSKTS DTVSLFETTI RYLAGMLSGY DATA SEQUENCE DLLQGPAKNL VDNQDLIDGL LDQSRNLADV LKFAFDTPSG VPYNNINITS DATA SEQUENCE HGNDGATTNG LAVTGTLVLE WTRLSDLTGD EEYAKLSQKA ESYLLKPQPS DATA SEQUENCE SSEPFPGLVG SSININDGQF ADSRVSWNGG DDSFYEYLIK MYVYDPKRFE DATA SEQUENCE TYKDRWVLAA ESTIKHLKSH PKSRPDLTFL SSYSNRNYDL SSQHLTcFDG DATA SEQUENCE GSFLLGGTVL DRQDFIDFGL ELVDGcEATY NSTLTKIGPD SWGWDPKKVP DATA SEQUENCE SDQKEFYEKA GFYISSGSYV LRPEVIESFY YAHRVTGKEI YRDWVWNAFV DATA SEQUENCE AINSTCRTDS GFAAVSDVNK ANGGSKYDNQ ESFLFAEVMK YSYLAHSEDA DATA SEQUENCE AWQVQKGGKN TFVYNTEAHP ISVAR 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.506 174.600 -0.157 0.000 1.055 36 S CA 0.000 58.134 58.200 -0.109 0.000 1.107 36 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 37 N N 1.110 119.743 118.700 -0.112 0.000 2.244 37 N HA -0.133 4.606 4.740 -0.002 0.000 0.183 37 N C 1.676 177.132 175.510 -0.090 0.000 1.016 37 N CA 1.137 54.132 53.050 -0.091 0.000 0.866 37 N CB -0.092 38.380 38.487 -0.025 0.000 0.980 37 N HN 0.270 nan 8.380 nan 0.000 0.430 38 Q N 1.556 121.319 119.800 -0.062 0.000 2.084 38 Q HA -0.034 4.305 4.340 -0.002 0.000 0.202 38 Q C 1.883 177.865 176.000 -0.031 0.000 0.978 38 Q CA 1.792 57.577 55.803 -0.030 0.000 0.844 38 Q CB -0.362 28.369 28.738 -0.011 0.000 0.898 38 Q HN 0.334 nan 8.270 nan 0.000 0.426 39 A N 0.325 123.107 122.820 -0.063 0.000 1.933 39 A HA -0.179 4.139 4.320 -0.002 0.000 0.218 39 A C 2.004 179.537 177.584 -0.085 0.000 1.175 39 A CA 1.666 53.673 52.037 -0.050 0.000 0.628 39 A CB -0.408 18.555 19.000 -0.062 0.000 0.814 39 A HN 0.398 nan 8.150 nan 0.000 0.444 40 K N -0.347 119.895 120.400 -0.264 0.000 2.057 40 K HA 0.011 4.329 4.320 -0.002 0.000 0.206 40 K C 2.320 178.818 176.600 -0.170 0.000 1.050 40 K CA 0.990 56.989 56.287 -0.480 0.000 0.935 40 K CB -0.300 31.518 32.500 -1.137 0.000 0.715 40 K HN 0.423 nan 8.250 nan 0.000 0.439 41 A N 1.957 124.721 122.820 -0.093 0.000 1.908 41 A HA -0.218 4.100 4.320 -0.002 0.000 0.218 41 A C 1.596 179.306 177.584 0.209 0.000 1.181 41 A CA 1.961 54.033 52.037 0.058 0.000 0.627 41 A CB -0.439 18.553 19.000 -0.014 0.000 0.818 41 A HN 0.183 nan 8.150 nan 0.000 0.445 42 D N -0.005 120.480 120.400 0.142 0.000 2.178 42 D HA -0.021 4.617 4.640 -0.002 0.000 0.202 42 D C 2.209 178.623 176.300 0.189 0.000 0.974 42 D CA 1.342 55.438 54.000 0.160 0.000 0.841 42 D CB -0.399 40.471 40.800 0.116 0.000 0.953 42 D HN 0.432 nan 8.370 nan 0.000 0.478 43 A N 0.620 123.566 122.820 0.210 0.000 1.902 43 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 43 A C 2.502 180.294 177.584 0.347 0.000 1.181 43 A CA 1.213 53.445 52.037 0.325 0.000 0.623 43 A CB -0.666 18.639 19.000 0.509 0.000 0.818 43 A HN 0.158 nan 8.150 nan 0.000 0.443 44 V N -0.030 119.990 119.914 0.177 0.000 2.427 44 V HA -0.237 3.881 4.120 -0.002 0.000 0.248 44 V C 2.357 178.579 176.094 0.212 0.000 1.051 44 V CA 2.240 64.553 62.300 0.022 0.000 1.048 44 V CB -0.666 31.062 31.823 -0.158 0.000 0.666 44 V HN 0.543 nan 8.190 nan 0.000 0.456 45 K N -0.092 120.415 120.400 0.179 0.000 2.147 45 K HA -0.186 4.132 4.320 -0.002 0.000 0.205 45 K C 2.283 179.048 176.600 0.275 0.000 1.049 45 K CA 1.265 57.626 56.287 0.124 0.000 0.936 45 K CB -0.165 32.357 32.500 0.037 0.000 0.722 45 K HN 0.379 nan 8.250 nan 0.000 0.446 46 E N 1.254 121.627 120.200 0.287 0.000 2.072 46 E HA -0.150 4.198 4.350 -0.002 0.000 0.191 46 E C 1.885 178.731 176.600 0.411 0.000 0.985 46 E CA 1.264 57.849 56.400 0.309 0.000 0.801 46 E CB 0.008 29.864 29.700 0.261 0.000 0.750 46 E HN 0.254 nan 8.360 nan 0.000 0.452 47 A N 0.557 123.673 122.820 0.493 0.000 1.933 47 A HA -0.160 4.158 4.320 -0.002 0.000 0.218 47 A C 2.120 180.104 177.584 0.666 0.000 1.175 47 A CA 1.291 53.712 52.037 0.639 0.000 0.628 47 A CB -0.939 18.517 19.000 0.760 0.000 0.814 47 A HN 0.426 nan 8.150 nan 0.000 0.444 48 F N 0.386 120.570 119.950 0.389 0.000 2.102 48 F HA -0.191 4.334 4.527 -0.002 0.000 0.298 48 F C 2.449 178.517 175.800 0.447 0.000 1.105 48 F CA 2.302 60.521 58.000 0.364 0.000 1.239 48 F CB -0.298 38.824 39.000 0.204 0.000 0.991 48 F HN 0.285 nan 8.300 nan 0.000 0.474 49 Q N -0.081 120.061 119.800 0.570 0.000 2.096 49 Q HA -0.283 4.056 4.340 -0.002 0.000 0.204 49 Q C 2.137 178.356 176.000 0.365 0.000 0.982 49 Q CA 2.298 58.367 55.803 0.444 0.000 0.850 49 Q CB -0.739 28.213 28.738 0.358 0.000 0.901 49 Q HN 0.694 nan 8.270 nan 0.000 0.422 50 H N -0.681 118.558 119.070 0.282 0.000 2.289 50 H HA -0.085 4.470 4.556 -0.002 0.000 0.296 50 H C 1.595 177.032 175.328 0.181 0.000 1.091 50 H CA 2.518 58.682 56.048 0.193 0.000 1.274 50 H CB -0.418 29.438 29.762 0.156 0.000 1.364 50 H HN 0.298 nan 8.280 nan 0.000 0.490 51 A N 0.789 123.703 122.820 0.157 0.000 1.930 51 A HA -0.151 4.167 4.320 -0.002 0.000 0.217 51 A C 2.468 180.231 177.584 0.298 0.000 1.175 51 A CA 1.147 53.257 52.037 0.122 0.000 0.627 51 A CB -1.395 17.717 19.000 0.187 0.000 0.815 51 A HN 0.815 nan 8.150 nan 0.000 0.443 52 W N 1.225 122.618 121.300 0.156 0.000 2.388 52 W HA -0.158 4.501 4.660 -0.002 0.000 0.294 52 W C 1.643 178.191 176.519 0.049 0.000 1.212 52 W CA 1.657 59.037 57.345 0.058 0.000 1.271 52 W CB -0.424 28.946 29.460 -0.150 0.000 1.126 52 W HN 0.546 nan 8.180 nan 0.000 0.535 53 N N -0.367 118.352 118.700 0.032 0.000 2.142 53 N HA -0.131 4.607 4.740 -0.002 0.000 0.186 53 N C 2.057 177.465 175.510 -0.170 0.000 1.023 53 N CA 1.360 54.362 53.050 -0.079 0.000 0.852 53 N CB -0.824 37.671 38.487 0.014 0.000 0.998 53 N HN 0.109 nan 8.380 nan 0.000 0.424 54 G N 0.297 109.023 108.800 -0.122 0.000 2.408 54 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.217 54 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.217 54 G C 1.302 176.232 174.900 0.051 0.000 1.150 54 G CA 0.504 45.591 45.100 -0.021 0.000 0.776 54 G HN 0.330 nan 8.290 nan 0.000 0.542 55 Y N 0.896 121.111 120.300 -0.142 0.000 2.145 55 Y HA -0.088 4.461 4.550 -0.003 0.000 0.286 55 Y C 2.632 178.361 175.900 -0.285 0.000 1.145 55 Y CA 2.014 60.009 58.100 -0.175 0.000 1.148 55 Y CB -0.384 37.910 38.460 -0.276 0.000 0.981 55 Y HN 0.217 nan 8.280 nan 0.000 0.507 56 M N 0.889 120.036 119.600 -0.754 0.000 2.159 56 M HA -0.130 4.349 4.480 -0.002 0.000 0.263 56 M C 2.220 178.248 176.300 -0.454 0.000 1.063 56 M CA 2.025 56.856 55.300 -0.782 0.000 1.110 56 M CB -0.541 31.585 32.600 -0.790 0.000 1.374 56 M HN 0.232 nan 8.290 nan 0.000 0.411 57 K N -1.363 118.797 120.400 -0.401 0.000 2.057 57 K HA -0.163 4.156 4.320 -0.002 0.000 0.206 57 K C 0.940 177.228 176.600 -0.521 0.000 1.050 57 K CA 1.772 57.765 56.287 -0.490 0.000 0.935 57 K CB -0.087 32.019 32.500 -0.657 0.000 0.715 57 K HN 0.533 nan 8.250 nan 0.000 0.439 58 Y N -2.247 117.995 120.300 -0.097 0.000 2.426 58 Y HA 0.356 4.904 4.550 -0.003 0.000 0.249 58 Y C 1.436 177.350 175.900 0.023 0.000 1.103 58 Y CA 0.021 58.103 58.100 -0.028 0.000 1.256 58 Y CB 1.069 39.520 38.460 -0.015 0.000 1.208 58 Y HN 0.123 nan 8.280 nan 0.000 0.519 59 A N -0.773 122.096 122.820 0.083 0.000 2.048 59 A HA 0.160 4.478 4.320 -0.002 0.000 0.197 59 A C 0.073 177.602 177.584 -0.092 0.000 1.486 59 A CA -0.384 51.724 52.037 0.118 0.000 1.029 59 A CB -0.507 18.684 19.000 0.319 0.000 1.101 59 A HN 0.190 nan 8.150 nan 0.000 0.470 60 F N 3.025 122.519 119.950 -0.761 0.000 2.635 60 F HA 0.185 4.711 4.527 -0.002 0.000 0.379 60 F C -1.239 174.333 175.800 -0.380 0.000 1.094 60 F CA -0.638 56.876 58.000 -0.810 0.000 1.300 60 F CB 0.948 39.389 39.000 -0.932 0.000 1.035 60 F HN 0.085 nan 8.300 nan 0.000 0.581 61 P HA 0.032 nan 4.420 nan 0.000 0.254 61 P C -0.319 176.589 177.300 -0.652 0.000 1.494 61 P CA 0.121 62.357 63.100 -1.440 0.000 0.961 61 P CB -0.116 30.700 31.700 -1.474 0.000 1.493 62 H N 0.820 119.707 119.070 -0.304 0.000 2.801 62 H HA 0.012 4.567 4.556 -0.003 0.000 0.377 62 H C 1.078 176.455 175.328 0.083 0.000 1.304 62 H CA 0.299 56.285 56.048 -0.104 0.000 1.451 62 H CB 0.847 30.548 29.762 -0.102 0.000 1.474 62 H HN 0.008 nan 8.280 nan 0.000 0.620 63 D N 0.266 120.795 120.400 0.215 0.000 2.123 63 D HA -0.115 4.524 4.640 -0.002 0.000 0.196 63 D C 0.929 177.314 176.300 0.142 0.000 0.992 63 D CA 1.580 55.689 54.000 0.181 0.000 0.833 63 D CB 0.422 41.311 40.800 0.149 0.000 0.954 63 D HN 0.635 nan 8.370 nan 0.000 0.455 64 E N -0.369 119.945 120.200 0.190 0.000 2.430 64 E HA 0.303 4.651 4.350 -0.002 0.000 0.279 64 E C -1.138 175.602 176.600 0.233 0.000 1.003 64 E CA -0.938 55.539 56.400 0.128 0.000 0.801 64 E CB 1.613 31.327 29.700 0.024 0.000 1.313 64 E HN -0.025 nan 8.360 nan 0.000 0.459 65 L N 1.135 122.488 121.223 0.218 0.000 2.350 65 L HA 0.441 4.780 4.340 -0.002 0.000 0.275 65 L C -0.162 176.759 176.870 0.085 0.000 1.099 65 L CA 0.180 55.154 54.840 0.222 0.000 0.808 65 L CB 1.332 43.551 42.059 0.266 0.000 1.149 65 L HN 0.674 nan 8.230 nan 0.000 0.442 66 T N 2.943 117.515 114.554 0.030 0.000 2.832 66 T HA 0.398 4.747 4.350 -0.002 0.000 0.313 66 T C -1.706 172.967 174.700 -0.045 0.000 1.035 66 T CA -1.617 60.471 62.100 -0.021 0.000 0.950 66 T CB 0.768 69.597 68.868 -0.064 0.000 0.984 66 T HN 0.643 nan 8.240 nan 0.000 0.486 67 P HA -0.064 nan 4.420 nan 0.000 0.226 67 P C 1.136 178.395 177.300 -0.069 0.000 1.146 67 P CA 0.357 63.432 63.100 -0.041 0.000 0.773 67 P CB 0.212 31.906 31.700 -0.010 0.000 0.772 68 V N 0.473 120.347 119.914 -0.067 0.000 2.788 68 V HA -0.042 4.076 4.120 -0.002 0.000 0.241 68 V C 2.551 178.576 176.094 -0.116 0.000 1.083 68 V CA 1.888 64.144 62.300 -0.073 0.000 1.103 68 V CB -0.873 30.926 31.823 -0.041 0.000 0.800 68 V HN 0.244 nan 8.190 nan 0.000 0.476 69 S N -0.794 114.827 115.700 -0.132 0.000 2.575 69 S HA 0.044 4.513 4.470 -0.002 0.000 0.215 69 S C 0.654 175.098 174.600 -0.261 0.000 0.966 69 S CA -0.004 58.097 58.200 -0.165 0.000 0.911 69 S CB -0.348 62.768 63.200 -0.140 0.000 0.780 69 S HN 0.567 nan 8.310 nan 0.000 0.514 70 N N 1.700 120.206 118.700 -0.323 0.000 2.708 70 N HA -0.099 4.640 4.740 -0.002 0.000 0.255 70 N C 0.089 175.348 175.510 -0.419 0.000 1.046 70 N CA 1.000 53.690 53.050 -0.600 0.000 0.715 70 N CB -1.481 36.300 38.487 -1.176 0.000 0.895 70 N HN 0.734 nan 8.380 nan 0.000 0.545 71 G N -0.887 107.786 108.800 -0.213 0.000 3.257 71 G HA2 0.727 4.686 3.960 -0.002 0.000 0.205 71 G HA3 0.727 4.686 3.960 -0.002 0.000 0.205 71 G C -0.611 174.236 174.900 -0.088 0.000 1.234 71 G CA -0.330 44.654 45.100 -0.193 0.000 0.918 71 G HN 0.555 nan 8.290 nan 0.000 0.602 72 H N -2.371 116.641 119.070 -0.097 0.000 2.980 72 H HA 0.868 5.422 4.556 -0.003 0.000 0.367 72 H C -0.552 174.701 175.328 -0.124 0.000 1.206 72 H CA -0.725 55.261 56.048 -0.104 0.000 1.126 72 H CB 1.644 31.247 29.762 -0.266 0.000 1.838 72 H HN 0.900 nan 8.280 nan 0.000 0.552 73 A N 0.605 123.505 122.820 0.133 0.000 2.587 73 A HA 0.526 4.845 4.320 -0.002 0.000 0.293 73 A C -1.580 176.088 177.584 0.140 0.000 1.087 73 A CA -0.845 51.246 52.037 0.091 0.000 0.692 73 A CB 1.493 20.514 19.000 0.035 0.000 1.291 73 A HN 0.815 nan 8.150 nan 0.000 0.407 74 D N 1.968 122.433 120.400 0.108 0.000 2.443 74 D HA 0.208 4.846 4.640 -0.002 0.000 0.281 74 D C 0.779 177.108 176.300 0.048 0.000 1.210 74 D CA 0.415 54.471 54.000 0.095 0.000 0.875 74 D CB 1.128 41.984 40.800 0.093 0.000 1.125 74 D HN 0.548 nan 8.370 nan 0.000 0.503 75 S N 0.379 116.114 115.700 0.057 0.000 2.558 75 S HA 0.028 4.497 4.470 -0.002 0.000 0.217 75 S C 1.053 175.695 174.600 0.070 0.000 0.975 75 S CA -0.000 58.231 58.200 0.052 0.000 0.912 75 S CB 0.376 63.606 63.200 0.051 0.000 0.776 75 S HN 0.157 nan 8.310 nan 0.000 0.526 76 R N 1.285 121.838 120.500 0.088 0.000 2.989 76 R HA 0.338 4.676 4.340 -0.002 0.000 0.340 76 R C -0.565 175.743 176.300 0.014 0.000 1.205 76 R CA 0.006 56.206 56.100 0.166 0.000 1.235 76 R CB -0.768 29.713 30.300 0.302 0.000 1.394 76 R HN 0.480 nan 8.270 nan 0.000 0.598 77 N N -0.054 118.530 118.700 -0.194 0.000 2.900 77 N HA -0.236 4.502 4.740 -0.002 0.000 0.240 77 N C 0.739 175.750 175.510 -0.830 0.000 0.953 77 N CA 1.082 53.768 53.050 -0.607 0.000 0.950 77 N CB -0.743 37.177 38.487 -0.944 0.000 1.102 77 N HN 0.652 nan 8.380 nan 0.000 0.593 78 G N -1.534 107.024 108.800 -0.402 0.000 2.143 78 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.248 78 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.248 78 G C 0.371 175.190 174.900 -0.136 0.000 0.991 78 G CA 0.497 45.451 45.100 -0.242 0.000 0.689 78 G HN 0.585 nan 8.290 nan 0.000 0.522 79 W N -0.098 121.234 121.300 0.053 0.000 3.345 79 W HA 0.497 5.156 4.660 -0.002 0.000 0.282 79 W C 1.493 178.169 176.519 0.261 0.000 1.302 79 W CA -0.211 57.124 57.345 -0.016 0.000 1.724 79 W CB -0.009 29.266 29.460 -0.308 0.000 1.104 79 W HN 1.247 nan 8.180 nan 0.000 0.694 80 G N 0.852 109.900 108.800 0.413 0.000 2.520 80 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.264 80 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.264 80 G C 0.995 176.132 174.900 0.396 0.000 1.140 80 G CA -0.182 45.090 45.100 0.286 0.000 1.012 80 G HN 0.488 nan 8.290 nan 0.000 0.511 81 A N 0.204 123.234 122.820 0.350 0.000 1.892 81 A HA 0.056 4.375 4.320 -0.002 0.000 0.218 81 A C 2.718 180.291 177.584 -0.018 0.000 1.188 81 A CA 2.809 54.870 52.037 0.040 0.000 0.631 81 A CB -0.564 18.438 19.000 0.004 0.000 0.822 81 A HN 1.250 nan 8.150 nan 0.000 0.447 82 S N -0.530 115.130 115.700 -0.067 0.000 2.402 82 S HA 0.033 4.502 4.470 -0.002 0.000 0.229 82 S C 2.219 176.701 174.600 -0.197 0.000 1.021 82 S CA 1.041 59.092 58.200 -0.249 0.000 0.974 82 S CB -0.363 62.386 63.200 -0.752 0.000 0.800 82 S HN 0.798 nan 8.310 nan 0.000 0.484 83 A N 0.987 123.861 122.820 0.091 0.000 1.872 83 A HA 0.007 4.325 4.320 -0.002 0.000 0.214 83 A C 2.298 180.053 177.584 0.285 0.000 1.187 83 A CA 1.269 53.552 52.037 0.409 0.000 0.614 83 A CB -0.763 18.559 19.000 0.537 0.000 0.826 83 A HN 0.341 nan 8.150 nan 0.000 0.442 84 V N 0.388 120.450 119.914 0.247 0.000 2.358 84 V HA -0.198 3.920 4.120 -0.002 0.000 0.246 84 V C 2.191 178.342 176.094 0.095 0.000 1.047 84 V CA 2.262 64.676 62.300 0.189 0.000 1.035 84 V CB -0.766 31.208 31.823 0.253 0.000 0.658 84 V HN 0.467 nan 8.190 nan 0.000 0.452 85 D N 0.199 120.662 120.400 0.106 0.000 2.219 85 D HA -0.070 4.569 4.640 -0.002 0.000 0.205 85 D C 2.063 178.551 176.300 0.314 0.000 0.970 85 D CA 1.342 55.492 54.000 0.250 0.000 0.851 85 D CB -0.058 40.868 40.800 0.210 0.000 0.943 85 D HN 0.423 nan 8.370 nan 0.000 0.488 86 A N 0.080 123.025 122.820 0.208 0.000 2.119 86 A HA 0.020 4.339 4.320 -0.002 0.000 0.216 86 A C 2.165 179.833 177.584 0.140 0.000 1.152 86 A CA 0.128 52.312 52.037 0.245 0.000 0.708 86 A CB -0.444 18.586 19.000 0.051 0.000 0.805 86 A HN 0.275 nan 8.150 nan 0.000 0.460 87 L N 0.569 121.833 121.223 0.068 0.000 1.971 87 L HA -0.272 4.066 4.340 -0.002 0.000 0.215 87 L C 3.007 179.838 176.870 -0.065 0.000 1.072 87 L CA 2.449 57.278 54.840 -0.019 0.000 0.758 87 L CB -0.434 41.620 42.059 -0.008 0.000 0.889 87 L HN 0.616 nan 8.230 nan 0.000 0.433 88 S N -2.119 113.569 115.700 -0.020 0.000 2.400 88 S HA -0.191 4.278 4.470 -0.002 0.000 0.232 88 S C 1.728 176.214 174.600 -0.191 0.000 1.025 88 S CA 1.723 59.878 58.200 -0.075 0.000 0.993 88 S CB -0.872 62.376 63.200 0.079 0.000 0.808 88 S HN 0.495 nan 8.310 nan 0.000 0.478 89 T N 2.465 116.937 114.554 -0.137 0.000 2.812 89 T HA 0.204 4.553 4.350 -0.002 0.000 0.264 89 T C 2.266 176.628 174.700 -0.562 0.000 1.042 89 T CA 1.148 63.060 62.100 -0.313 0.000 1.140 89 T CB -0.741 68.035 68.868 -0.154 0.000 0.870 89 T HN 0.616 nan 8.240 nan 0.000 0.445 90 A N 1.185 123.733 122.820 -0.453 0.000 1.902 90 A HA -0.051 4.267 4.320 -0.002 0.000 0.217 90 A C 2.575 179.908 177.584 -0.418 0.000 1.181 90 A CA 1.345 53.080 52.037 -0.504 0.000 0.623 90 A CB -1.094 17.722 19.000 -0.307 0.000 0.818 90 A HN 0.335 nan 8.150 nan 0.000 0.443 91 V N 0.284 119.993 119.914 -0.342 0.000 2.287 91 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 91 V C 2.417 178.239 176.094 -0.452 0.000 1.053 91 V CA 2.137 64.245 62.300 -0.320 0.000 1.027 91 V CB -0.672 30.989 31.823 -0.270 0.000 0.646 91 V HN 0.580 nan 8.190 nan 0.000 0.447 92 I N -0.800 119.388 120.570 -0.638 0.000 2.394 92 I HA -0.255 3.913 4.170 -0.002 0.000 0.251 92 I C 2.275 178.081 176.117 -0.519 0.000 1.136 92 I CA 1.624 62.386 61.300 -0.897 0.000 1.425 92 I CB -0.212 37.196 38.000 -0.986 0.000 1.079 92 I HN 0.295 nan 8.210 nan 0.000 0.425 93 M N -0.002 119.238 119.600 -0.600 0.000 2.619 93 M HA 0.113 4.592 4.480 -0.002 0.000 0.251 93 M C 1.310 177.417 176.300 -0.320 0.000 1.106 93 M CA 0.705 55.618 55.300 -0.645 0.000 1.086 93 M CB 0.059 32.127 32.600 -0.885 0.000 1.465 93 M HN 0.423 nan 8.290 nan 0.000 0.506 94 G N 1.946 110.595 108.800 -0.251 0.000 2.176 94 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.252 94 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.252 94 G C -0.177 174.642 174.900 -0.134 0.000 1.024 94 G CA 0.035 45.056 45.100 -0.133 0.000 0.755 94 G HN 0.464 nan 8.290 nan 0.000 0.507 95 K N 0.405 120.687 120.400 -0.196 0.000 2.184 95 K HA 0.582 4.901 4.320 -0.002 0.000 0.259 95 K C 1.704 178.218 176.600 -0.143 0.000 1.119 95 K CA 0.121 56.314 56.287 -0.156 0.000 0.991 95 K CB 0.768 33.157 32.500 -0.185 0.000 1.522 95 K HN 0.335 nan 8.250 nan 0.000 0.405 96 A N 2.904 125.667 122.820 -0.095 0.000 1.883 96 A HA -0.221 4.097 4.320 -0.002 0.000 0.217 96 A C 1.497 179.034 177.584 -0.079 0.000 1.186 96 A CA 1.641 53.632 52.037 -0.077 0.000 0.624 96 A CB -0.165 18.808 19.000 -0.045 0.000 0.822 96 A HN 0.612 nan 8.150 nan 0.000 0.444 97 D N -0.237 120.123 120.400 -0.066 0.000 2.116 97 D HA -0.129 4.510 4.640 -0.002 0.000 0.193 97 D C 2.089 178.329 176.300 -0.099 0.000 0.998 97 D CA 1.647 55.615 54.000 -0.054 0.000 0.836 97 D CB -0.533 40.253 40.800 -0.023 0.000 0.951 97 D HN 0.240 nan 8.370 nan 0.000 0.449 98 V N 0.611 120.405 119.914 -0.200 0.000 2.307 98 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 98 V C 2.695 178.596 176.094 -0.323 0.000 1.045 98 V CA 0.980 63.021 62.300 -0.432 0.000 1.024 98 V CB -0.542 30.852 31.823 -0.716 0.000 0.651 98 V HN 0.049 nan 8.190 nan 0.000 0.449 99 V N 0.733 120.512 119.914 -0.224 0.000 2.287 99 V HA -0.280 3.838 4.120 -0.002 0.000 0.248 99 V C 2.388 178.442 176.094 -0.066 0.000 1.053 99 V CA 2.281 64.495 62.300 -0.143 0.000 1.027 99 V CB -0.870 30.880 31.823 -0.121 0.000 0.646 99 V HN 0.571 nan 8.190 nan 0.000 0.447 100 N N 0.343 119.013 118.700 -0.051 0.000 2.120 100 N HA -0.135 4.604 4.740 -0.002 0.000 0.188 100 N C 1.924 177.450 175.510 0.026 0.000 1.024 100 N CA 1.719 54.764 53.050 -0.008 0.000 0.852 100 N CB -0.429 38.052 38.487 -0.010 0.000 1.003 100 N HN 0.501 nan 8.380 nan 0.000 0.424 101 A N 1.196 124.025 122.820 0.015 0.000 1.933 101 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 101 A C 2.336 180.023 177.584 0.172 0.000 1.175 101 A CA 0.940 53.010 52.037 0.055 0.000 0.628 101 A CB -0.584 18.424 19.000 0.014 0.000 0.814 101 A HN 0.217 nan 8.150 nan 0.000 0.444 102 I N -0.435 120.229 120.570 0.157 0.000 2.286 102 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 102 I C 2.313 178.575 176.117 0.242 0.000 1.104 102 I CA 0.911 62.375 61.300 0.273 0.000 1.397 102 I CB -0.288 37.805 38.000 0.155 0.000 1.072 102 I HN 0.283 nan 8.210 nan 0.000 0.417 103 L N 0.324 121.626 121.223 0.132 0.000 2.046 103 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 103 L C 2.506 179.441 176.870 0.109 0.000 1.077 103 L CA 1.475 56.377 54.840 0.102 0.000 0.747 103 L CB -0.685 41.408 42.059 0.057 0.000 0.896 103 L HN 0.302 nan 8.230 nan 0.000 0.432 104 E N -0.960 119.315 120.200 0.126 0.000 2.150 104 E HA -0.249 4.099 4.350 -0.002 0.000 0.193 104 E C 2.023 178.713 176.600 0.150 0.000 0.985 104 E CA 1.001 57.471 56.400 0.117 0.000 0.814 104 E CB -0.241 29.528 29.700 0.114 0.000 0.752 104 E HN 0.589 nan 8.360 nan 0.000 0.466 105 H N 0.848 120.021 119.070 0.173 0.000 2.436 105 H HA -0.016 4.538 4.556 -0.003 0.000 0.294 105 H C 2.004 177.380 175.328 0.080 0.000 1.048 105 H CA 0.827 56.975 56.048 0.167 0.000 1.353 105 H CB 0.339 30.291 29.762 0.317 0.000 1.414 105 H HN -0.034 nan 8.280 nan 0.000 0.536 106 V N 1.522 121.412 119.914 -0.040 0.000 2.490 106 V HA -0.222 3.896 4.120 -0.002 0.000 0.250 106 V C 3.038 179.049 176.094 -0.139 0.000 1.061 106 V CA 1.406 63.649 62.300 -0.095 0.000 1.064 106 V CB -1.077 30.788 31.823 0.070 0.000 0.670 106 V HN 0.575 nan 8.190 nan 0.000 0.461 107 A N 1.000 123.773 122.820 -0.078 0.000 1.972 107 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 107 A C 1.918 179.433 177.584 -0.114 0.000 1.169 107 A CA 1.726 53.724 52.037 -0.065 0.000 0.635 107 A CB -0.433 18.555 19.000 -0.019 0.000 0.810 107 A HN 0.762 nan 8.150 nan 0.000 0.446 108 D N -0.861 119.435 120.400 -0.172 0.000 2.349 108 D HA 0.117 4.756 4.640 -0.002 0.000 0.214 108 D C 0.384 176.525 176.300 -0.266 0.000 1.063 108 D CA -0.209 53.687 54.000 -0.174 0.000 0.847 108 D CB -0.189 40.543 40.800 -0.114 0.000 0.933 108 D HN 0.436 nan 8.370 nan 0.000 0.513 109 I N 1.512 121.838 120.570 -0.407 0.000 2.588 109 I HA 0.005 4.174 4.170 -0.002 0.000 0.283 109 I C 0.132 175.962 176.117 -0.478 0.000 1.119 109 I CA 0.055 61.030 61.300 -0.542 0.000 1.419 109 I CB 0.752 38.209 38.000 -0.904 0.000 1.394 109 I HN -0.181 nan 8.210 nan 0.000 0.562 110 D N 6.336 126.512 120.400 -0.374 0.000 2.462 110 D HA 0.193 4.832 4.640 -0.002 0.000 0.249 110 D C 0.352 176.501 176.300 -0.251 0.000 1.117 110 D CA -0.445 53.422 54.000 -0.223 0.000 0.900 110 D CB 0.382 41.139 40.800 -0.071 0.000 1.039 110 D HN 0.294 nan 8.370 nan 0.000 0.516 111 F N 1.308 121.046 119.950 -0.354 0.000 2.722 111 F HA -0.083 4.442 4.527 -0.002 0.000 0.298 111 F C 2.360 177.978 175.800 -0.304 0.000 1.175 111 F CA 0.467 57.985 58.000 -0.803 0.000 1.462 111 F CB 0.124 38.618 39.000 -0.844 0.000 1.111 111 F HN 0.321 nan 8.300 nan 0.000 0.592 112 S N -1.304 114.460 115.700 0.106 0.000 2.548 112 S HA 0.132 4.601 4.470 -0.002 0.000 0.215 112 S C 0.451 175.201 174.600 0.250 0.000 0.976 112 S CA -0.310 57.997 58.200 0.178 0.000 0.908 112 S CB -0.052 63.214 63.200 0.111 0.000 0.781 112 S HN 0.151 nan 8.310 nan 0.000 0.519 113 K N 1.134 121.733 120.400 0.333 0.000 2.376 113 K HA 0.624 4.943 4.320 -0.002 0.000 0.257 113 K C -1.238 175.500 176.600 0.230 0.000 0.939 113 K CA -0.306 56.130 56.287 0.249 0.000 0.809 113 K CB 1.973 34.549 32.500 0.127 0.000 1.121 113 K HN 0.127 nan 8.250 nan 0.000 0.425 114 T N -0.318 114.267 114.554 0.051 0.000 3.047 114 T HA 0.094 4.443 4.350 -0.002 0.000 0.340 114 T C 0.276 174.925 174.700 -0.085 0.000 1.421 114 T CA -0.555 61.435 62.100 -0.184 0.000 1.090 114 T CB 1.148 69.733 68.868 -0.471 0.000 1.292 114 T HN 0.522 nan 8.240 nan 0.000 0.480 115 S N 2.085 117.721 115.700 -0.106 0.000 2.558 115 S HA 0.263 4.731 4.470 -0.002 0.000 0.217 115 S C 0.265 174.839 174.600 -0.044 0.000 0.975 115 S CA -0.122 58.045 58.200 -0.055 0.000 0.912 115 S CB 0.048 63.219 63.200 -0.048 0.000 0.776 115 S HN 0.682 nan 8.310 nan 0.000 0.526 116 D N 1.611 121.971 120.400 -0.068 0.000 2.299 116 D HA 0.302 4.941 4.640 -0.002 0.000 0.243 116 D C -0.202 176.101 176.300 0.005 0.000 0.982 116 D CA -0.165 53.815 54.000 -0.034 0.000 0.924 116 D CB 1.890 42.660 40.800 -0.050 0.000 1.238 116 D HN 0.125 nan 8.370 nan 0.000 0.484 117 T N -0.611 113.962 114.554 0.032 0.000 2.900 117 T HA 0.304 4.653 4.350 -0.002 0.000 0.307 117 T C -0.135 174.619 174.700 0.091 0.000 1.065 117 T CA -0.489 61.652 62.100 0.069 0.000 1.105 117 T CB 0.552 69.456 68.868 0.060 0.000 0.979 117 T HN 0.211 nan 8.240 nan 0.000 0.544 118 V N 2.359 122.354 119.914 0.136 0.000 2.628 118 V HA 0.754 4.873 4.120 -0.002 0.000 0.306 118 V C -0.038 176.150 176.094 0.155 0.000 1.045 118 V CA -0.747 61.656 62.300 0.172 0.000 0.905 118 V CB 1.693 33.670 31.823 0.257 0.000 0.997 118 V HN 0.934 nan 8.190 nan 0.000 0.436 119 S N 4.364 120.170 115.700 0.176 0.000 2.430 119 S HA 0.324 4.792 4.470 -0.002 0.000 0.289 119 S C 0.691 175.404 174.600 0.188 0.000 1.143 119 S CA -0.473 57.830 58.200 0.172 0.000 1.067 119 S CB 0.774 64.097 63.200 0.206 0.000 0.964 119 S HN 1.085 nan 8.310 nan 0.000 0.485 120 L N 6.756 128.056 121.223 0.129 0.000 2.079 120 L HA 0.043 4.382 4.340 -0.002 0.000 0.210 120 L C 1.657 178.650 176.870 0.205 0.000 1.081 120 L CA 2.052 56.960 54.840 0.114 0.000 0.752 120 L CB -0.994 41.030 42.059 -0.059 0.000 0.896 120 L HN 0.867 nan 8.230 nan 0.000 0.433 121 F N 0.105 120.084 119.950 0.050 0.000 2.060 121 F HA -0.166 4.359 4.527 -0.003 0.000 0.295 121 F C 2.361 178.237 175.800 0.127 0.000 1.120 121 F CA 1.733 59.772 58.000 0.065 0.000 1.205 121 F CB -0.214 38.793 39.000 0.011 0.000 0.986 121 F HN 0.076 nan 8.300 nan 0.000 0.470 122 E N 0.172 120.401 120.200 0.048 0.000 2.085 122 E HA -0.184 4.164 4.350 -0.002 0.000 0.194 122 E C 2.228 178.879 176.600 0.085 0.000 0.994 122 E CA 1.988 58.364 56.400 -0.040 0.000 0.801 122 E CB -0.955 28.844 29.700 0.166 0.000 0.743 122 E HN 0.441 nan 8.360 nan 0.000 0.453 123 T N 0.775 115.466 114.554 0.229 0.000 2.821 123 T HA -0.090 4.259 4.350 -0.002 0.000 0.267 123 T C 1.963 176.807 174.700 0.240 0.000 1.046 123 T CA 1.645 63.962 62.100 0.362 0.000 1.139 123 T CB -0.257 68.808 68.868 0.328 0.000 0.871 123 T HN 0.167 nan 8.240 nan 0.000 0.454 124 T N 2.751 117.412 114.554 0.179 0.000 2.732 124 T HA 0.031 4.379 4.350 -0.002 0.000 0.261 124 T C 2.069 176.829 174.700 0.099 0.000 1.040 124 T CA 1.302 63.518 62.100 0.194 0.000 1.145 124 T CB -0.381 68.713 68.868 0.375 0.000 0.866 124 T HN 0.636 nan 8.240 nan 0.000 0.427 125 I N -0.609 119.945 120.570 -0.026 0.000 2.614 125 I HA -0.005 4.164 4.170 -0.002 0.000 0.258 125 I C 2.263 178.432 176.117 0.086 0.000 1.189 125 I CA 1.193 62.483 61.300 -0.016 0.000 1.462 125 I CB -0.221 37.632 38.000 -0.245 0.000 1.092 125 I HN 0.064 nan 8.210 nan 0.000 0.442 126 R N 0.118 120.648 120.500 0.050 0.000 2.038 126 R HA 0.143 4.482 4.340 -0.002 0.000 0.214 126 R C 2.225 178.510 176.300 -0.025 0.000 1.249 126 R CA 0.896 57.025 56.100 0.048 0.000 1.025 126 R CB -0.829 29.405 30.300 -0.109 0.000 0.911 126 R HN 0.263 nan 8.270 nan 0.000 0.456 127 Y N 1.680 122.028 120.300 0.079 0.000 2.109 127 Y HA -0.145 4.403 4.550 -0.003 0.000 0.285 127 Y C 2.512 178.330 175.900 -0.137 0.000 1.131 127 Y CA 1.146 59.249 58.100 0.005 0.000 1.121 127 Y CB -0.373 38.086 38.460 -0.001 0.000 0.987 127 Y HN 0.005 nan 8.280 nan 0.000 0.495 128 L N -0.436 120.782 121.223 -0.008 0.000 1.970 128 L HA -0.300 4.039 4.340 -0.002 0.000 0.212 128 L C 2.597 179.385 176.870 -0.136 0.000 1.071 128 L CA 1.649 56.387 54.840 -0.169 0.000 0.751 128 L CB -0.715 41.215 42.059 -0.215 0.000 0.889 128 L HN 0.336 nan 8.230 nan 0.000 0.432 129 A N -0.415 122.371 122.820 -0.056 0.000 1.933 129 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 129 A C 2.261 179.715 177.584 -0.216 0.000 1.175 129 A CA 1.620 53.635 52.037 -0.036 0.000 0.628 129 A CB -1.250 17.834 19.000 0.139 0.000 0.814 129 A HN 0.563 nan 8.150 nan 0.000 0.444 130 G N -0.483 108.070 108.800 -0.411 0.000 2.446 130 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.217 130 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.217 130 G C 1.651 176.369 174.900 -0.304 0.000 1.168 130 G CA 1.280 45.934 45.100 -0.744 0.000 0.771 130 G HN 0.486 nan 8.290 nan 0.000 0.551 131 M N -0.541 118.974 119.600 -0.143 0.000 2.156 131 M HA 0.094 4.573 4.480 -0.002 0.000 0.264 131 M C 2.411 178.686 176.300 -0.041 0.000 1.067 131 M CA 0.639 55.904 55.300 -0.059 0.000 1.131 131 M CB -0.290 32.282 32.600 -0.045 0.000 1.368 131 M HN 0.118 nan 8.290 nan 0.000 0.416 132 L N -0.072 121.100 121.223 -0.084 0.000 2.046 132 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 132 L C 2.759 179.662 176.870 0.055 0.000 1.077 132 L CA 1.772 56.590 54.840 -0.036 0.000 0.747 132 L CB -1.111 40.893 42.059 -0.091 0.000 0.896 132 L HN 0.282 nan 8.230 nan 0.000 0.432 133 S N -0.784 114.914 115.700 -0.004 0.000 2.356 133 S HA -0.129 4.340 4.470 -0.002 0.000 0.223 133 S C 2.125 176.753 174.600 0.046 0.000 1.032 133 S CA 1.257 59.480 58.200 0.038 0.000 1.005 133 S CB -0.582 62.609 63.200 -0.014 0.000 0.867 133 S HN 0.521 nan 8.310 nan 0.000 0.449 134 G N -0.416 108.385 108.800 0.000 0.000 2.440 134 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.218 134 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.218 134 G C 1.302 176.238 174.900 0.059 0.000 1.154 134 G CA 1.092 46.195 45.100 0.006 0.000 0.767 134 G HN 0.637 nan 8.290 nan 0.000 0.552 135 Y N 1.566 121.858 120.300 -0.013 0.000 2.114 135 Y HA -0.136 4.412 4.550 -0.002 0.000 0.284 135 Y C 2.569 178.495 175.900 0.044 0.000 1.143 135 Y CA 2.094 60.196 58.100 0.004 0.000 1.135 135 Y CB -0.062 38.388 38.460 -0.017 0.000 0.980 135 Y HN 0.170 nan 8.280 nan 0.000 0.499 136 D N 0.127 120.642 120.400 0.191 0.000 2.182 136 D HA -0.180 4.458 4.640 -0.002 0.000 0.201 136 D C 2.229 178.651 176.300 0.204 0.000 0.986 136 D CA 1.445 55.548 54.000 0.173 0.000 0.847 136 D CB -0.285 40.671 40.800 0.260 0.000 0.942 136 D HN 0.412 nan 8.370 nan 0.000 0.467 137 L N -0.112 121.208 121.223 0.163 0.000 2.044 137 L HA -0.064 4.275 4.340 -0.002 0.000 0.205 137 L C 2.446 179.341 176.870 0.042 0.000 1.075 137 L CA 0.590 55.494 54.840 0.108 0.000 0.747 137 L CB -0.248 41.788 42.059 -0.038 0.000 0.903 137 L HN 0.014 nan 8.230 nan 0.000 0.435 138 L N -0.793 120.408 121.223 -0.037 0.000 2.291 138 L HA -0.163 4.176 4.340 -0.002 0.000 0.214 138 L C 2.277 179.084 176.870 -0.106 0.000 1.120 138 L CA 0.609 55.409 54.840 -0.066 0.000 0.799 138 L CB -0.210 41.800 42.059 -0.081 0.000 0.925 138 L HN 0.280 nan 8.230 nan 0.000 0.446 139 Q N -0.485 119.202 119.800 -0.188 0.000 2.424 139 Q HA 0.087 4.425 4.340 -0.002 0.000 0.204 139 Q C 1.161 177.117 176.000 -0.074 0.000 0.933 139 Q CA 0.756 56.423 55.803 -0.226 0.000 0.929 139 Q CB 0.530 28.975 28.738 -0.489 0.000 1.037 139 Q HN 0.400 nan 8.270 nan 0.000 0.511 140 G N -0.268 108.544 108.800 0.021 0.000 3.110 140 G HA2 0.131 4.090 3.960 -0.002 0.000 0.207 140 G HA3 0.131 4.090 3.960 -0.002 0.000 0.207 140 G C -1.745 173.226 174.900 0.118 0.000 1.841 140 G CA 0.020 45.179 45.100 0.099 0.000 0.751 140 G HN 0.102 nan 8.290 nan 0.000 0.771 141 P HA 0.008 nan 4.420 nan 0.000 0.223 141 P C 0.724 178.142 177.300 0.197 0.000 1.144 141 P CA 1.844 65.035 63.100 0.152 0.000 0.783 141 P CB 0.171 31.958 31.700 0.146 0.000 0.771 142 A N -0.900 122.032 122.820 0.187 0.000 2.637 142 A HA 0.239 4.557 4.320 -0.002 0.000 0.293 142 A C 1.731 179.345 177.584 0.050 0.000 1.216 142 A CA -0.386 51.733 52.037 0.136 0.000 0.956 142 A CB -0.377 18.681 19.000 0.097 0.000 1.174 142 A HN -0.040 nan 8.150 nan 0.000 0.525 143 K N 0.203 120.625 120.400 0.037 0.000 2.211 143 K HA -0.131 4.188 4.320 -0.002 0.000 0.204 143 K C 0.862 177.463 176.600 0.002 0.000 1.047 143 K CA 1.614 57.903 56.287 0.003 0.000 0.935 143 K CB -0.128 32.371 32.500 -0.001 0.000 0.728 143 K HN 0.654 nan 8.250 nan 0.000 0.452 144 N N 0.351 119.059 118.700 0.014 0.000 2.383 144 N HA -0.028 4.710 4.740 -0.002 0.000 0.192 144 N C 1.123 176.637 175.510 0.006 0.000 1.141 144 N CA -0.275 52.781 53.050 0.010 0.000 0.851 144 N CB 0.253 38.748 38.487 0.015 0.000 0.976 144 N HN 0.007 nan 8.380 nan 0.000 0.465 145 L N 0.296 121.520 121.223 0.002 0.000 2.162 145 L HA 0.146 4.484 4.340 -0.002 0.000 0.205 145 L C 0.263 177.122 176.870 -0.018 0.000 1.086 145 L CA 0.994 55.828 54.840 -0.010 0.000 0.778 145 L CB 0.369 42.415 42.059 -0.023 0.000 0.928 145 L HN -0.191 nan 8.230 nan 0.000 0.446 146 V N -0.469 119.434 119.914 -0.019 0.000 2.864 146 V HA 0.280 4.398 4.120 -0.002 0.000 0.314 146 V C 0.163 176.251 176.094 -0.011 0.000 1.073 146 V CA -0.751 61.539 62.300 -0.017 0.000 0.956 146 V CB 1.873 33.684 31.823 -0.020 0.000 1.023 146 V HN 0.079 nan 8.190 nan 0.000 0.435 147 D N 0.742 121.139 120.400 -0.006 0.000 2.320 147 D HA -0.011 4.627 4.640 -0.002 0.000 0.228 147 D C 0.893 177.193 176.300 -0.000 0.000 0.978 147 D CA 0.528 54.527 54.000 -0.003 0.000 0.905 147 D CB -0.009 40.790 40.800 -0.000 0.000 1.051 147 D HN 0.492 nan 8.370 nan 0.000 0.471 148 N N 2.116 120.817 118.700 0.003 0.000 2.418 148 N HA -0.113 4.626 4.740 -0.002 0.000 0.277 148 N C 0.815 176.330 175.510 0.009 0.000 1.317 148 N CA 0.301 53.356 53.050 0.008 0.000 0.922 148 N CB 1.238 39.733 38.487 0.012 0.000 1.194 148 N HN -0.015 nan 8.380 nan 0.000 0.485 149 Q N 2.913 122.719 119.800 0.010 0.000 2.378 149 Q HA -0.026 4.312 4.340 -0.002 0.000 0.205 149 Q C 0.349 176.366 176.000 0.028 0.000 0.954 149 Q CA 1.418 57.229 55.803 0.013 0.000 0.901 149 Q CB 0.268 29.013 28.738 0.011 0.000 0.981 149 Q HN 0.572 nan 8.270 nan 0.000 0.483 150 D N -0.661 119.755 120.400 0.026 0.000 2.149 150 D HA -0.073 4.566 4.640 -0.002 0.000 0.201 150 D C 1.389 177.711 176.300 0.036 0.000 0.972 150 D CA 0.837 54.855 54.000 0.030 0.000 0.835 150 D CB 0.068 40.881 40.800 0.021 0.000 0.966 150 D HN 0.255 nan 8.370 nan 0.000 0.476 151 L N 0.292 121.535 121.223 0.033 0.000 2.156 151 L HA -0.040 4.298 4.340 -0.002 0.000 0.208 151 L C 2.124 179.028 176.870 0.056 0.000 1.095 151 L CA 0.631 55.494 54.840 0.038 0.000 0.770 151 L CB -0.198 41.881 42.059 0.033 0.000 0.914 151 L HN 0.121 nan 8.230 nan 0.000 0.439 152 I N -0.340 120.265 120.570 0.058 0.000 2.286 152 I HA -0.241 3.927 4.170 -0.002 0.000 0.245 152 I C 1.974 178.208 176.117 0.195 0.000 1.104 152 I CA 1.061 62.413 61.300 0.086 0.000 1.397 152 I CB -0.342 37.668 38.000 0.017 0.000 1.072 152 I HN 0.236 nan 8.210 nan 0.000 0.417 153 D N 1.129 121.628 120.400 0.164 0.000 2.219 153 D HA -0.115 4.523 4.640 -0.002 0.000 0.205 153 D C 2.171 178.529 176.300 0.097 0.000 0.970 153 D CA 1.387 55.506 54.000 0.199 0.000 0.851 153 D CB -0.397 40.475 40.800 0.120 0.000 0.943 153 D HN 0.396 nan 8.370 nan 0.000 0.488 154 G N 0.849 109.690 108.800 0.068 0.000 2.479 154 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.220 154 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.220 154 G C 1.778 176.688 174.900 0.016 0.000 1.115 154 G CA 0.171 45.288 45.100 0.028 0.000 0.757 154 G HN 0.258 nan 8.290 nan 0.000 0.560 155 L N -0.655 120.603 121.223 0.057 0.000 2.046 155 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 155 L C 2.665 179.474 176.870 -0.102 0.000 1.077 155 L CA 0.515 55.375 54.840 0.033 0.000 0.747 155 L CB -0.338 41.805 42.059 0.140 0.000 0.896 155 L HN 0.234 nan 8.230 nan 0.000 0.432 156 L N -0.286 120.802 121.223 -0.225 0.000 2.072 156 L HA -0.160 4.179 4.340 -0.002 0.000 0.205 156 L C 2.031 178.745 176.870 -0.260 0.000 1.079 156 L CA 1.755 56.346 54.840 -0.415 0.000 0.752 156 L CB -0.619 41.014 42.059 -0.709 0.000 0.906 156 L HN 0.160 nan 8.230 nan 0.000 0.436 157 D N -0.704 119.599 120.400 -0.161 0.000 2.092 157 D HA -0.198 4.441 4.640 -0.002 0.000 0.193 157 D C 2.147 178.377 176.300 -0.117 0.000 0.994 157 D CA 1.140 55.072 54.000 -0.113 0.000 0.828 157 D CB -0.128 40.637 40.800 -0.058 0.000 0.963 157 D HN 0.370 nan 8.370 nan 0.000 0.450 158 Q N 0.260 120.008 119.800 -0.086 0.000 2.224 158 Q HA -0.024 4.315 4.340 -0.002 0.000 0.203 158 Q C 2.262 178.135 176.000 -0.211 0.000 0.970 158 Q CA 0.571 56.343 55.803 -0.052 0.000 0.865 158 Q CB -0.194 28.588 28.738 0.073 0.000 0.922 158 Q HN 0.165 nan 8.270 nan 0.000 0.445 159 S N 0.461 116.001 115.700 -0.267 0.000 2.383 159 S HA -0.115 4.353 4.470 -0.002 0.000 0.227 159 S C 1.883 176.195 174.600 -0.479 0.000 1.026 159 S CA 1.001 58.961 58.200 -0.400 0.000 0.981 159 S CB -0.044 62.934 63.200 -0.371 0.000 0.818 159 S HN 0.315 nan 8.310 nan 0.000 0.472 160 R N 1.539 121.810 120.500 -0.382 0.000 2.062 160 R HA -0.004 4.335 4.340 -0.002 0.000 0.229 160 R C 1.836 177.976 176.300 -0.267 0.000 1.128 160 R CA 1.323 57.202 56.100 -0.370 0.000 0.960 160 R CB -0.181 29.993 30.300 -0.211 0.000 0.855 160 R HN 0.270 nan 8.270 nan 0.000 0.432 161 N N 0.902 119.486 118.700 -0.193 0.000 2.149 161 N HA -0.196 4.543 4.740 -0.002 0.000 0.188 161 N C 1.643 177.039 175.510 -0.190 0.000 1.019 161 N CA 1.011 53.990 53.050 -0.117 0.000 0.857 161 N CB -0.334 38.126 38.487 -0.046 0.000 0.997 161 N HN 0.176 nan 8.380 nan 0.000 0.426 162 L N 1.140 122.123 121.223 -0.400 0.000 2.027 162 L HA 0.008 4.346 4.340 -0.002 0.000 0.206 162 L C 2.129 178.772 176.870 -0.378 0.000 1.074 162 L CA 1.623 56.112 54.840 -0.584 0.000 0.745 162 L CB -1.057 40.377 42.059 -1.041 0.000 0.898 162 L HN 0.130 nan 8.230 nan 0.000 0.433 163 A N -0.838 121.690 122.820 -0.487 0.000 1.940 163 A HA -0.230 4.088 4.320 -0.002 0.000 0.219 163 A C 1.990 179.566 177.584 -0.013 0.000 1.176 163 A CA 1.910 53.643 52.037 -0.506 0.000 0.631 163 A CB -0.875 17.467 19.000 -1.096 0.000 0.814 163 A HN 0.550 nan 8.150 nan 0.000 0.446 164 D N -0.687 119.724 120.400 0.019 0.000 2.144 164 D HA -0.116 4.523 4.640 -0.002 0.000 0.199 164 D C 1.946 178.361 176.300 0.192 0.000 0.984 164 D CA 1.499 55.599 54.000 0.166 0.000 0.834 164 D CB -0.375 40.494 40.800 0.115 0.000 0.955 164 D HN 0.306 nan 8.370 nan 0.000 0.465 165 V N -0.027 119.971 119.914 0.141 0.000 2.871 165 V HA -0.047 4.072 4.120 -0.002 0.000 0.256 165 V C 1.737 178.035 176.094 0.339 0.000 1.082 165 V CA 0.966 63.405 62.300 0.231 0.000 1.105 165 V CB -0.115 31.805 31.823 0.162 0.000 0.713 165 V HN 0.118 nan 8.190 nan 0.000 0.473 166 L N 0.241 121.608 121.223 0.240 0.000 2.408 166 L HA 0.118 4.457 4.340 -0.002 0.000 0.215 166 L C 2.523 179.463 176.870 0.118 0.000 1.081 166 L CA 0.910 55.842 54.840 0.153 0.000 0.840 166 L CB -0.486 41.721 42.059 0.247 0.000 1.002 166 L HN 0.340 nan 8.230 nan 0.000 0.468 167 K N 1.380 122.030 120.400 0.417 0.000 2.362 167 K HA -0.214 4.104 4.320 -0.002 0.000 0.202 167 K C 1.863 178.642 176.600 0.298 0.000 1.045 167 K CA 1.776 58.361 56.287 0.497 0.000 0.936 167 K CB -0.722 32.099 32.500 0.534 0.000 0.747 167 K HN 0.415 nan 8.250 nan 0.000 0.467 168 F N 0.622 120.687 119.950 0.192 0.000 2.546 168 F HA 0.233 4.759 4.527 -0.003 0.000 0.298 168 F C 2.073 177.942 175.800 0.114 0.000 1.120 168 F CA 0.186 58.240 58.000 0.090 0.000 1.456 168 F CB -0.416 38.539 39.000 -0.076 0.000 1.088 168 F HN 0.010 nan 8.300 nan 0.000 0.572 169 A N 0.472 122.930 122.820 -0.604 0.000 2.019 169 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 169 A C 1.794 179.229 177.584 -0.249 0.000 1.164 169 A CA 1.185 52.934 52.037 -0.480 0.000 0.644 169 A CB -1.468 17.152 19.000 -0.634 0.000 0.805 169 A HN 0.480 nan 8.150 nan 0.000 0.449 170 F N -0.175 119.705 119.950 -0.116 0.000 2.710 170 F HA 0.041 4.567 4.527 -0.002 0.000 0.298 170 F C 0.785 176.573 175.800 -0.020 0.000 1.137 170 F CA 0.298 58.239 58.000 -0.098 0.000 1.444 170 F CB 0.178 39.101 39.000 -0.128 0.000 1.111 170 F HN 0.075 nan 8.300 nan 0.000 0.580 171 D N 1.518 122.045 120.400 0.212 0.000 2.600 171 D HA 0.045 4.683 4.640 -0.002 0.000 0.226 171 D C 0.332 176.726 176.300 0.157 0.000 1.119 171 D CA 0.278 54.384 54.000 0.178 0.000 1.051 171 D CB -0.231 40.685 40.800 0.193 0.000 1.106 171 D HN 0.181 nan 8.370 nan 0.000 0.491 172 T N -0.901 113.704 114.554 0.085 0.000 2.858 172 T HA 0.529 4.878 4.350 -0.002 0.000 0.285 172 T C -1.722 172.981 174.700 0.004 0.000 1.052 172 T CA -1.458 60.657 62.100 0.024 0.000 1.009 172 T CB 1.498 70.263 68.868 -0.171 0.000 1.241 172 T HN -0.213 nan 8.240 nan 0.000 0.542 173 P HA -0.080 nan 4.420 nan 0.000 0.215 173 P C 1.831 179.117 177.300 -0.024 0.000 1.157 173 P CA 1.668 64.757 63.100 -0.018 0.000 0.868 173 P CB -0.037 31.642 31.700 -0.036 0.000 0.788 174 S N -2.602 113.039 115.700 -0.097 0.000 2.439 174 S HA 0.230 4.699 4.470 -0.002 0.000 0.224 174 S C 1.763 176.387 174.600 0.041 0.000 1.029 174 S CA 0.931 59.060 58.200 -0.117 0.000 0.946 174 S CB -0.659 62.249 63.200 -0.487 0.000 0.797 174 S HN 0.298 nan 8.310 nan 0.000 0.504 175 G N 0.185 108.987 108.800 0.002 0.000 2.211 175 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.201 175 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.201 175 G C -0.030 174.927 174.900 0.094 0.000 0.997 175 G CA -0.167 45.001 45.100 0.115 0.000 0.652 175 G HN 0.629 nan 8.290 nan 0.000 0.500 176 V N 4.222 124.074 119.914 -0.103 0.000 2.470 176 V HA 0.394 4.513 4.120 -0.002 0.000 0.276 176 V C -0.860 175.060 176.094 -0.289 0.000 1.040 176 V CA -0.762 61.422 62.300 -0.192 0.000 1.008 176 V CB 1.175 32.786 31.823 -0.354 0.000 0.990 176 V HN 0.312 nan 8.190 nan 0.000 0.477 177 P HA 0.188 nan 4.420 nan 0.000 0.276 177 P C -1.176 175.857 177.300 -0.444 0.000 1.261 177 P CA -0.471 62.327 63.100 -0.503 0.000 0.800 177 P CB 0.756 31.872 31.700 -0.973 0.000 1.066 178 Y N 0.450 120.586 120.300 -0.273 0.000 2.336 178 Y HA 0.123 4.671 4.550 -0.002 0.000 0.335 178 Y C 1.980 177.753 175.900 -0.212 0.000 1.046 178 Y CA 0.169 58.160 58.100 -0.182 0.000 1.198 178 Y CB 0.589 38.988 38.460 -0.103 0.000 1.182 178 Y HN 0.375 nan 8.280 nan 0.000 0.502 179 N N 2.095 120.786 118.700 -0.015 0.000 2.333 179 N HA -0.083 4.656 4.740 -0.002 0.000 0.178 179 N C -0.725 174.800 175.510 0.024 0.000 1.018 179 N CA 0.672 53.700 53.050 -0.036 0.000 0.882 179 N CB 0.134 38.599 38.487 -0.037 0.000 0.984 179 N HN 0.647 nan 8.380 nan 0.000 0.434 180 N N 0.526 119.259 118.700 0.055 0.000 2.501 180 N HA 0.321 5.059 4.740 -0.002 0.000 0.245 180 N C -0.918 174.632 175.510 0.065 0.000 0.974 180 N CA -0.466 52.622 53.050 0.064 0.000 0.941 180 N CB 1.294 39.814 38.487 0.056 0.000 1.122 180 N HN 0.253 nan 8.380 nan 0.000 0.507 181 I N -1.492 119.130 120.570 0.087 0.000 3.108 181 I HA 0.588 4.756 4.170 -0.002 0.000 0.312 181 I C -0.823 175.416 176.117 0.203 0.000 1.095 181 I CA -1.096 60.293 61.300 0.148 0.000 1.000 181 I CB 2.134 40.216 38.000 0.138 0.000 1.229 181 I HN 0.223 nan 8.210 nan 0.000 0.454 182 N N 3.214 122.073 118.700 0.266 0.000 2.564 182 N HA 0.350 5.088 4.740 -0.002 0.000 0.248 182 N C 0.516 176.212 175.510 0.311 0.000 0.986 182 N CA -0.710 52.463 53.050 0.205 0.000 0.921 182 N CB 1.309 39.853 38.487 0.095 0.000 1.136 182 N HN 0.875 nan 8.380 nan 0.000 0.509 183 I N 0.863 121.648 120.570 0.359 0.000 2.916 183 I HA -0.098 4.071 4.170 -0.002 0.000 0.267 183 I C 1.479 177.710 176.117 0.189 0.000 1.263 183 I CA 1.080 62.642 61.300 0.437 0.000 1.471 183 I CB -0.417 37.846 38.000 0.438 0.000 1.089 183 I HN 0.386 nan 8.210 nan 0.000 0.468 184 T N -0.980 113.607 114.554 0.054 0.000 2.901 184 T HA -0.010 4.339 4.350 -0.002 0.000 0.252 184 T C 1.929 176.441 174.700 -0.312 0.000 1.035 184 T CA 0.977 63.028 62.100 -0.083 0.000 1.142 184 T CB -0.577 68.269 68.868 -0.036 0.000 0.869 184 T HN 0.520 nan 8.240 nan 0.000 0.442 185 S N 0.279 115.832 115.700 -0.244 0.000 2.524 185 S HA 0.108 4.576 4.470 -0.002 0.000 0.216 185 S C 0.711 175.090 174.600 -0.369 0.000 0.987 185 S CA 0.478 58.492 58.200 -0.310 0.000 0.909 185 S CB -0.887 62.229 63.200 -0.140 0.000 0.781 185 S HN 0.821 nan 8.310 nan 0.000 0.521 186 H N -0.507 118.368 119.070 -0.325 0.000 3.109 186 H HA -0.120 4.435 4.556 -0.002 0.000 0.245 186 H C 0.806 176.016 175.328 -0.197 0.000 1.187 186 H CA -0.141 55.491 56.048 -0.693 0.000 1.136 186 H CB -1.734 27.598 29.762 -0.717 0.000 1.243 186 H HN 0.633 nan 8.280 nan 0.000 0.328 187 G N 0.331 109.145 108.800 0.024 0.000 2.588 187 G HA2 0.431 4.389 3.960 -0.002 0.000 0.281 187 G HA3 0.431 4.389 3.960 -0.002 0.000 0.281 187 G C 0.270 175.188 174.900 0.030 0.000 1.236 187 G CA 0.157 45.262 45.100 0.008 0.000 0.969 187 G HN 0.458 nan 8.290 nan 0.000 0.504 188 N N -2.635 116.003 118.700 -0.104 0.000 3.316 188 N HA 0.226 4.965 4.740 -0.002 0.000 0.300 188 N C 0.205 175.639 175.510 -0.127 0.000 1.567 188 N CA -0.539 52.411 53.050 -0.167 0.000 0.821 188 N CB 0.783 38.930 38.487 -0.567 0.000 1.748 188 N HN 0.228 nan 8.380 nan 0.000 0.603 189 D N -1.817 118.529 120.400 -0.089 0.000 2.178 189 D HA 0.088 4.726 4.640 -0.002 0.000 0.201 189 D C 1.237 177.522 176.300 -0.025 0.000 0.980 189 D CA 2.300 56.287 54.000 -0.022 0.000 0.842 189 D CB -0.470 40.350 40.800 0.032 0.000 0.948 189 D HN 0.910 nan 8.370 nan 0.000 0.472 190 G N -0.883 107.883 108.800 -0.056 0.000 2.175 190 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.244 190 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.244 190 G C 0.533 175.475 174.900 0.070 0.000 0.982 190 G CA 0.505 45.598 45.100 -0.012 0.000 0.641 190 G HN 0.682 nan 8.290 nan 0.000 0.527 191 A N 0.338 123.224 122.820 0.111 0.000 2.561 191 A HA 0.540 4.858 4.320 -0.002 0.000 0.234 191 A C 1.683 179.337 177.584 0.116 0.000 1.055 191 A CA 1.890 53.990 52.037 0.105 0.000 0.756 191 A CB 0.202 19.263 19.000 0.101 0.000 0.986 191 A HN 1.583 nan 8.150 nan 0.000 0.505 192 T N -1.362 113.206 114.554 0.024 0.000 3.023 192 T HA 0.242 4.591 4.350 -0.002 0.000 0.249 192 T C 0.734 175.378 174.700 -0.094 0.000 1.050 192 T CA 0.934 63.022 62.100 -0.020 0.000 1.088 192 T CB -0.425 68.427 68.868 -0.026 0.000 0.946 192 T HN 1.190 nan 8.240 nan 0.000 0.480 193 T N 0.142 114.637 114.554 -0.098 0.000 2.916 193 T HA 0.690 5.038 4.350 -0.002 0.000 0.292 193 T C -1.291 173.309 174.700 -0.166 0.000 1.055 193 T CA -0.939 61.068 62.100 -0.156 0.000 1.009 193 T CB 2.044 70.829 68.868 -0.139 0.000 1.118 193 T HN 0.096 nan 8.240 nan 0.000 0.497 194 N N -0.475 118.090 118.700 -0.224 0.000 2.284 194 N HA 0.620 5.358 4.740 -0.002 0.000 0.300 194 N C 0.263 175.631 175.510 -0.237 0.000 1.047 194 N CA -0.206 52.712 53.050 -0.220 0.000 0.821 194 N CB 1.830 40.159 38.487 -0.263 0.000 1.337 194 N HN 1.075 nan 8.380 nan 0.000 0.482 195 G N 1.597 110.270 108.800 -0.211 0.000 2.664 195 G HA2 0.058 4.016 3.960 -0.002 0.000 0.242 195 G HA3 0.058 4.016 3.960 -0.002 0.000 0.242 195 G C 1.110 175.853 174.900 -0.263 0.000 1.225 195 G CA -0.405 44.564 45.100 -0.219 0.000 0.849 195 G HN 0.642 nan 8.290 nan 0.000 0.581 196 L N 1.161 122.236 121.223 -0.246 0.000 1.994 196 L HA -0.102 4.236 4.340 -0.002 0.000 0.208 196 L C 3.064 179.780 176.870 -0.256 0.000 1.071 196 L CA 2.076 56.739 54.840 -0.295 0.000 0.745 196 L CB -0.507 41.402 42.059 -0.250 0.000 0.892 196 L HN 0.642 nan 8.230 nan 0.000 0.431 197 A N -0.375 122.300 122.820 -0.242 0.000 1.898 197 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 197 A C 2.130 179.467 177.584 -0.412 0.000 1.181 197 A CA 1.834 53.703 52.037 -0.279 0.000 0.620 197 A CB -0.961 17.833 19.000 -0.344 0.000 0.819 197 A HN 0.459 nan 8.150 nan 0.000 0.442 198 V N -2.882 116.707 119.914 -0.542 0.000 2.720 198 V HA -0.131 3.987 4.120 -0.002 0.000 0.256 198 V C 1.977 177.960 176.094 -0.184 0.000 1.082 198 V CA 2.555 64.558 62.300 -0.494 0.000 1.101 198 V CB -1.467 30.113 31.823 -0.405 0.000 0.693 198 V HN 0.410 nan 8.190 nan 0.000 0.479 199 T N 0.938 115.378 114.554 -0.190 0.000 3.010 199 T HA 0.203 4.552 4.350 -0.002 0.000 0.252 199 T C 1.659 176.345 174.700 -0.023 0.000 1.047 199 T CA 1.122 63.143 62.100 -0.132 0.000 1.140 199 T CB -0.177 68.571 68.868 -0.199 0.000 0.885 199 T HN 0.647 nan 8.240 nan 0.000 0.464 200 G N 0.971 109.774 108.800 0.005 0.000 3.233 200 G HA2 0.152 4.111 3.960 -0.002 0.000 0.227 200 G HA3 0.152 4.111 3.960 -0.002 0.000 0.227 200 G C 0.469 175.438 174.900 0.115 0.000 1.175 200 G CA 0.046 45.256 45.100 0.183 0.000 0.781 200 G HN 0.415 nan 8.290 nan 0.000 0.542 201 T N 0.967 115.543 114.554 0.037 0.000 3.393 201 T HA 0.378 4.727 4.350 -0.002 0.000 0.255 201 T C 1.042 175.837 174.700 0.158 0.000 1.008 201 T CA -0.272 61.742 62.100 -0.142 0.000 1.053 201 T CB 0.156 68.945 68.868 -0.131 0.000 1.120 201 T HN 0.137 nan 8.240 nan 0.000 0.538 202 L N -0.918 120.466 121.223 0.268 0.000 2.854 202 L HA 0.299 4.637 4.340 -0.002 0.000 0.249 202 L C 2.297 179.382 176.870 0.357 0.000 1.091 202 L CA 0.041 55.064 54.840 0.305 0.000 0.935 202 L CB -0.187 41.929 42.059 0.094 0.000 1.367 202 L HN 0.222 nan 8.230 nan 0.000 0.524 203 V N 1.015 121.107 119.914 0.297 0.000 2.392 203 V HA -0.288 3.831 4.120 -0.002 0.000 0.249 203 V C 2.272 178.401 176.094 0.058 0.000 1.059 203 V CA 2.008 64.426 62.300 0.197 0.000 1.051 203 V CB 0.035 31.970 31.823 0.186 0.000 0.658 203 V HN 0.376 nan 8.190 nan 0.000 0.455 204 L N 0.400 121.626 121.223 0.006 0.000 1.994 204 L HA -0.137 4.201 4.340 -0.002 0.000 0.208 204 L C 2.839 179.589 176.870 -0.200 0.000 1.071 204 L CA 2.510 57.162 54.840 -0.313 0.000 0.745 204 L CB -0.533 41.173 42.059 -0.587 0.000 0.892 204 L HN 0.553 nan 8.230 nan 0.000 0.431 205 E N -1.133 119.092 120.200 0.042 0.000 2.158 205 E HA -0.225 4.123 4.350 -0.002 0.000 0.191 205 E C 1.942 178.532 176.600 -0.016 0.000 0.982 205 E CA 0.946 57.350 56.400 0.007 0.000 0.823 205 E CB -0.717 29.021 29.700 0.063 0.000 0.766 205 E HN 0.547 nan 8.360 nan 0.000 0.468 206 W N 2.204 123.485 121.300 -0.031 0.000 2.436 206 W HA 0.027 4.685 4.660 -0.003 0.000 0.284 206 W C 2.367 178.887 176.519 0.000 0.000 1.225 206 W CA 1.622 58.962 57.345 -0.009 0.000 1.271 206 W CB -0.542 28.952 29.460 0.057 0.000 1.114 206 W HN 0.015 nan 8.180 nan 0.000 0.559 207 T N -0.257 114.392 114.554 0.158 0.000 2.857 207 T HA -0.161 4.188 4.350 -0.002 0.000 0.266 207 T C 1.810 176.529 174.700 0.030 0.000 1.048 207 T CA 1.380 63.539 62.100 0.098 0.000 1.139 207 T CB -0.142 68.744 68.868 0.030 0.000 0.874 207 T HN -0.114 nan 8.240 nan 0.000 0.455 208 R N 1.125 121.559 120.500 -0.110 0.000 2.120 208 R HA 0.047 4.386 4.340 -0.002 0.000 0.234 208 R C 2.089 178.363 176.300 -0.043 0.000 1.123 208 R CA 0.990 57.044 56.100 -0.078 0.000 0.975 208 R CB -0.977 29.228 30.300 -0.159 0.000 0.866 208 R HN 0.315 nan 8.270 nan 0.000 0.446 209 L N -0.113 121.040 121.223 -0.116 0.000 2.093 209 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 209 L C 1.904 178.756 176.870 -0.031 0.000 1.085 209 L CA 1.827 56.544 54.840 -0.205 0.000 0.755 209 L CB -0.729 41.025 42.059 -0.508 0.000 0.904 209 L HN 0.138 nan 8.230 nan 0.000 0.435 210 S N -0.327 115.447 115.700 0.124 0.000 2.355 210 S HA -0.165 4.303 4.470 -0.002 0.000 0.222 210 S C 1.547 176.215 174.600 0.114 0.000 1.031 210 S CA 1.315 59.637 58.200 0.203 0.000 0.993 210 S CB -0.403 62.919 63.200 0.203 0.000 0.859 210 S HN 0.530 nan 8.310 nan 0.000 0.453 211 D N 1.284 121.750 120.400 0.110 0.000 2.182 211 D HA -0.033 4.606 4.640 -0.002 0.000 0.201 211 D C 1.668 178.005 176.300 0.062 0.000 0.986 211 D CA 0.797 54.860 54.000 0.104 0.000 0.847 211 D CB -0.181 40.725 40.800 0.177 0.000 0.942 211 D HN 0.335 nan 8.370 nan 0.000 0.467 212 L N 0.044 121.286 121.223 0.031 0.000 2.307 212 L HA 0.006 4.345 4.340 -0.002 0.000 0.211 212 L C 2.245 179.099 176.870 -0.027 0.000 1.099 212 L CA 1.103 55.939 54.840 -0.006 0.000 0.816 212 L CB -0.125 41.890 42.059 -0.072 0.000 0.952 212 L HN 0.097 nan 8.230 nan 0.000 0.455 213 T N -4.827 109.722 114.554 -0.009 0.000 3.037 213 T HA 0.213 4.561 4.350 -0.002 0.000 0.252 213 T C 1.542 176.261 174.700 0.031 0.000 1.073 213 T CA 0.610 62.714 62.100 0.006 0.000 1.091 213 T CB 0.726 69.621 68.868 0.045 0.000 0.935 213 T HN 0.359 nan 8.240 nan 0.000 0.488 214 G N 1.449 110.274 108.800 0.042 0.000 2.176 214 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.253 214 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.253 214 G C -0.195 174.722 174.900 0.028 0.000 0.979 214 G CA 0.116 45.234 45.100 0.031 0.000 0.641 214 G HN 0.727 nan 8.290 nan 0.000 0.530 215 D N 0.860 121.290 120.400 0.050 0.000 2.396 215 D HA 0.436 5.075 4.640 -0.002 0.000 0.225 215 D C 1.433 177.717 176.300 -0.027 0.000 1.121 215 D CA -0.573 53.425 54.000 -0.004 0.000 0.853 215 D CB 0.566 41.363 40.800 -0.006 0.000 1.043 215 D HN 0.213 nan 8.370 nan 0.000 0.500 216 E N 2.673 122.845 120.200 -0.047 0.000 2.409 216 E HA -0.161 4.187 4.350 -0.002 0.000 0.198 216 E C 1.281 177.826 176.600 -0.092 0.000 1.024 216 E CA 0.226 56.607 56.400 -0.032 0.000 0.861 216 E CB 0.263 29.949 29.700 -0.023 0.000 0.788 216 E HN 0.735 nan 8.360 nan 0.000 0.521 217 E N 0.336 120.392 120.200 -0.240 0.000 2.085 217 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 217 E C 1.384 177.835 176.600 -0.248 0.000 0.994 217 E CA 1.135 57.350 56.400 -0.309 0.000 0.801 217 E CB -0.067 29.352 29.700 -0.468 0.000 0.743 217 E HN 0.259 nan 8.360 nan 0.000 0.453 218 Y N 0.234 120.580 120.300 0.078 0.000 2.181 218 Y HA -0.100 4.449 4.550 -0.003 0.000 0.288 218 Y C 2.424 178.423 175.900 0.166 0.000 1.146 218 Y CA 1.031 59.253 58.100 0.204 0.000 1.164 218 Y CB -0.932 37.602 38.460 0.123 0.000 0.982 218 Y HN 0.162 nan 8.280 nan 0.000 0.515 219 A N 0.261 123.217 122.820 0.227 0.000 1.930 219 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 219 A C 2.207 179.837 177.584 0.076 0.000 1.175 219 A CA 1.484 53.623 52.037 0.169 0.000 0.627 219 A CB -0.471 18.626 19.000 0.163 0.000 0.815 219 A HN 0.392 nan 8.150 nan 0.000 0.443 220 K N -0.303 120.105 120.400 0.013 0.000 2.057 220 K HA -0.060 4.258 4.320 -0.002 0.000 0.207 220 K C 1.880 178.415 176.600 -0.108 0.000 1.049 220 K CA 1.404 57.673 56.287 -0.030 0.000 0.931 220 K CB -0.430 32.041 32.500 -0.048 0.000 0.714 220 K HN 0.472 nan 8.250 nan 0.000 0.440 221 L N 1.019 122.098 121.223 -0.239 0.000 1.994 221 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 221 L C 2.755 179.224 176.870 -0.670 0.000 1.071 221 L CA 1.707 56.211 54.840 -0.560 0.000 0.745 221 L CB -0.811 40.663 42.059 -0.975 0.000 0.892 221 L HN 0.258 nan 8.230 nan 0.000 0.431 222 S N -0.675 114.672 115.700 -0.590 0.000 2.368 222 S HA -0.228 4.240 4.470 -0.002 0.000 0.224 222 S C 1.889 176.493 174.600 0.005 0.000 1.029 222 S CA 0.946 58.987 58.200 -0.264 0.000 0.988 222 S CB -0.523 62.615 63.200 -0.105 0.000 0.838 222 S HN 0.460 nan 8.310 nan 0.000 0.462 223 Q N 0.966 120.797 119.800 0.051 0.000 2.224 223 Q HA -0.002 4.337 4.340 -0.002 0.000 0.203 223 Q C 2.236 178.298 176.000 0.104 0.000 0.970 223 Q CA 1.139 57.038 55.803 0.159 0.000 0.865 223 Q CB -0.191 28.675 28.738 0.214 0.000 0.922 223 Q HN 0.668 nan 8.270 nan 0.000 0.445 224 K N 0.670 121.092 120.400 0.036 0.000 2.062 224 K HA -0.078 4.241 4.320 -0.002 0.000 0.205 224 K C 2.057 178.714 176.600 0.095 0.000 1.051 224 K CA 0.966 57.267 56.287 0.023 0.000 0.941 224 K CB -0.069 32.443 32.500 0.019 0.000 0.719 224 K HN 0.137 nan 8.250 nan 0.000 0.440 225 A N 1.120 124.034 122.820 0.157 0.000 1.902 225 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 225 A C 1.941 179.647 177.584 0.204 0.000 1.181 225 A CA 1.932 54.112 52.037 0.239 0.000 0.623 225 A CB -0.535 18.611 19.000 0.243 0.000 0.818 225 A HN 0.504 nan 8.150 nan 0.000 0.443 226 E N 0.658 120.948 120.200 0.150 0.000 2.150 226 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 226 E C 2.101 178.742 176.600 0.069 0.000 0.985 226 E CA 1.500 57.981 56.400 0.135 0.000 0.814 226 E CB -0.283 29.529 29.700 0.187 0.000 0.752 226 E HN 0.702 nan 8.360 nan 0.000 0.466 227 S N -0.619 115.081 115.700 0.001 0.000 2.387 227 S HA -0.257 4.212 4.470 -0.002 0.000 0.230 227 S C 1.823 176.328 174.600 -0.159 0.000 1.035 227 S CA 1.353 59.478 58.200 -0.124 0.000 1.014 227 S CB -0.888 62.158 63.200 -0.257 0.000 0.836 227 S HN 0.437 nan 8.310 nan 0.000 0.466 228 Y N 1.967 122.276 120.300 0.015 0.000 2.421 228 Y HA 0.178 4.726 4.550 -0.002 0.000 0.292 228 Y C 2.188 178.142 175.900 0.090 0.000 1.136 228 Y CA 0.687 58.797 58.100 0.017 0.000 1.255 228 Y CB -0.482 37.936 38.460 -0.069 0.000 0.991 228 Y HN 0.251 nan 8.280 nan 0.000 0.552 229 L N -1.043 120.289 121.223 0.182 0.000 2.270 229 L HA -0.076 4.262 4.340 -0.002 0.000 0.210 229 L C 1.771 178.752 176.870 0.186 0.000 1.104 229 L CA 0.616 55.566 54.840 0.183 0.000 0.804 229 L CB -0.406 41.656 42.059 0.005 0.000 0.937 229 L HN 0.235 nan 8.230 nan 0.000 0.450 230 L N -0.372 120.914 121.223 0.105 0.000 2.313 230 L HA -0.024 4.314 4.340 -0.002 0.000 0.214 230 L C 0.637 177.538 176.870 0.051 0.000 1.119 230 L CA 0.921 55.790 54.840 0.049 0.000 0.809 230 L CB -0.134 41.891 42.059 -0.057 0.000 0.933 230 L HN 0.151 nan 8.230 nan 0.000 0.449 231 K N 1.301 121.739 120.400 0.063 0.000 2.753 231 K HA 0.281 4.600 4.320 -0.002 0.000 0.185 231 K C -2.431 174.226 176.600 0.095 0.000 1.071 231 K CA -1.538 54.780 56.287 0.053 0.000 0.999 231 K CB 1.197 33.712 32.500 0.026 0.000 1.244 231 K HN -0.114 nan 8.250 nan 0.000 0.594 232 P HA -0.011 nan 4.420 nan 0.000 0.268 232 P C -0.863 176.458 177.300 0.036 0.000 1.204 232 P CA 0.086 63.199 63.100 0.023 0.000 0.768 232 P CB 0.945 32.449 31.700 -0.327 0.000 0.842 233 Q N 3.017 122.901 119.800 0.140 0.000 2.309 233 Q HA 0.402 4.740 4.340 -0.002 0.000 0.273 233 Q C -2.647 173.438 176.000 0.142 0.000 1.040 233 Q CA -2.087 53.776 55.803 0.100 0.000 0.834 233 Q CB 2.477 31.280 28.738 0.107 0.000 1.345 233 Q HN 0.324 nan 8.270 nan 0.000 0.414 234 P HA -0.044 nan 4.420 nan 0.000 0.273 234 P C 0.489 177.775 177.300 -0.023 0.000 1.250 234 P CA -0.026 63.085 63.100 0.019 0.000 0.793 234 P CB 0.626 32.330 31.700 0.008 0.000 1.011 235 S N -0.755 114.928 115.700 -0.029 0.000 2.447 235 S HA -0.137 4.332 4.470 -0.002 0.000 0.233 235 S C 1.655 176.208 174.600 -0.079 0.000 1.006 235 S CA 1.346 59.514 58.200 -0.052 0.000 0.957 235 S CB -1.466 61.712 63.200 -0.036 0.000 0.773 235 S HN 0.511 nan 8.310 nan 0.000 0.507 236 S N 0.647 116.307 115.700 -0.067 0.000 2.555 236 S HA 0.143 4.612 4.470 -0.002 0.000 0.230 236 S C 1.584 176.124 174.600 -0.099 0.000 0.978 236 S CA 0.594 58.745 58.200 -0.081 0.000 0.934 236 S CB -0.544 62.620 63.200 -0.059 0.000 0.766 236 S HN 0.415 nan 8.310 nan 0.000 0.533 237 S N 1.102 116.731 115.700 -0.117 0.000 2.558 237 S HA 0.151 4.620 4.470 -0.002 0.000 0.217 237 S C 0.570 175.006 174.600 -0.274 0.000 0.975 237 S CA -0.002 58.093 58.200 -0.174 0.000 0.912 237 S CB -0.097 62.994 63.200 -0.180 0.000 0.776 237 S HN 0.743 nan 8.310 nan 0.000 0.526 238 E N 1.327 121.397 120.200 -0.217 0.000 2.916 238 E HA 0.220 4.568 4.350 -0.002 0.000 0.217 238 E C -2.259 174.246 176.600 -0.158 0.000 1.100 238 E CA -2.119 54.173 56.400 -0.181 0.000 0.891 238 E CB 0.732 30.335 29.700 -0.162 0.000 1.311 238 E HN 0.041 nan 8.360 nan 0.000 0.421 239 P HA -0.116 nan 4.420 nan 0.000 0.216 239 P C -0.558 176.270 177.300 -0.787 0.000 1.154 239 P CA 1.374 64.202 63.100 -0.453 0.000 0.865 239 P CB 0.111 31.613 31.700 -0.329 0.000 0.789 240 F N -3.552 116.336 119.950 -0.103 0.000 2.588 240 F HA 0.422 4.947 4.527 -0.003 0.000 0.314 240 F C -2.351 173.437 175.800 -0.019 0.000 1.069 240 F CA -3.193 54.747 58.000 -0.100 0.000 0.931 240 F CB 0.884 39.793 39.000 -0.152 0.000 1.260 240 F HN -0.445 nan 8.300 nan 0.000 0.465 241 P HA 0.117 nan 4.420 nan 0.000 0.258 241 P C 0.688 178.068 177.300 0.132 0.000 1.172 241 P CA 1.501 64.675 63.100 0.125 0.000 0.762 241 P CB 0.232 32.000 31.700 0.113 0.000 0.764 242 G N 2.250 111.117 108.800 0.113 0.000 2.284 242 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.247 242 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.247 242 G C -0.239 174.812 174.900 0.251 0.000 1.012 242 G CA -0.395 44.795 45.100 0.149 0.000 0.618 242 G HN 0.459 nan 8.290 nan 0.000 0.521 243 L N 1.733 123.098 121.223 0.237 0.000 2.264 243 L HA 0.699 5.037 4.340 -0.002 0.000 0.289 243 L C 0.863 177.829 176.870 0.160 0.000 1.044 243 L CA -1.015 54.009 54.840 0.306 0.000 0.807 243 L CB 1.201 43.451 42.059 0.318 0.000 1.192 243 L HN 0.619 nan 8.230 nan 0.000 0.425 244 V N 0.460 120.451 119.914 0.128 0.000 3.166 244 V HA 0.995 5.113 4.120 -0.002 0.000 0.317 244 V C 0.591 176.617 176.094 -0.113 0.000 1.136 244 V CA -0.730 61.442 62.300 -0.213 0.000 1.035 244 V CB 1.072 32.565 31.823 -0.551 0.000 1.110 244 V HN 0.714 nan 8.190 nan 0.000 0.450 245 G N 0.216 108.858 108.800 -0.263 0.000 2.684 245 G HA2 0.372 4.331 3.960 -0.002 0.000 0.255 245 G HA3 0.372 4.331 3.960 -0.002 0.000 0.255 245 G C 0.603 175.639 174.900 0.227 0.000 1.219 245 G CA 0.227 45.385 45.100 0.095 0.000 0.901 245 G HN 0.993 nan 8.290 nan 0.000 0.548 246 S N -0.917 114.868 115.700 0.141 0.000 2.535 246 S HA 0.216 4.685 4.470 -0.002 0.000 0.214 246 S C 0.839 175.418 174.600 -0.034 0.000 0.980 246 S CA 0.412 58.642 58.200 0.050 0.000 0.907 246 S CB 0.046 63.266 63.200 0.034 0.000 0.790 246 S HN 0.935 nan 8.310 nan 0.000 0.510 247 S N 1.161 116.837 115.700 -0.040 0.000 2.564 247 S HA 0.743 5.212 4.470 -0.002 0.000 0.274 247 S C -1.195 173.218 174.600 -0.312 0.000 1.124 247 S CA -0.974 57.125 58.200 -0.168 0.000 0.869 247 S CB 1.557 64.687 63.200 -0.116 0.000 1.105 247 S HN 0.051 nan 8.310 nan 0.000 0.472 248 I N 1.371 121.688 120.570 -0.420 0.000 2.509 248 I HA 0.407 4.576 4.170 -0.002 0.000 0.293 248 I C -0.250 175.645 176.117 -0.371 0.000 1.020 248 I CA -0.926 60.044 61.300 -0.550 0.000 1.088 248 I CB 1.196 38.779 38.000 -0.695 0.000 1.267 248 I HN 0.788 nan 8.210 nan 0.000 0.430 249 N N 4.611 123.118 118.700 -0.322 0.000 2.475 249 N HA 0.251 4.990 4.740 -0.002 0.000 0.267 249 N C 1.256 176.575 175.510 -0.317 0.000 1.169 249 N CA -0.311 52.586 53.050 -0.254 0.000 0.947 249 N CB 1.703 40.076 38.487 -0.190 0.000 1.061 249 N HN 0.532 nan 8.380 nan 0.000 0.466 250 I N 2.047 122.434 120.570 -0.304 0.000 2.394 250 I HA -0.233 3.936 4.170 -0.002 0.000 0.251 250 I C 1.540 177.470 176.117 -0.311 0.000 1.136 250 I CA 0.920 61.996 61.300 -0.374 0.000 1.425 250 I CB -0.113 37.594 38.000 -0.488 0.000 1.079 250 I HN 0.546 nan 8.210 nan 0.000 0.425 251 N N 1.039 119.607 118.700 -0.221 0.000 2.142 251 N HA -0.175 4.563 4.740 -0.002 0.000 0.186 251 N C 1.155 176.564 175.510 -0.168 0.000 1.023 251 N CA 1.720 54.676 53.050 -0.156 0.000 0.852 251 N CB -0.092 38.338 38.487 -0.095 0.000 0.998 251 N HN 0.526 nan 8.380 nan 0.000 0.424 252 D N -3.198 117.082 120.400 -0.201 0.000 2.479 252 D HA 0.235 4.874 4.640 -0.002 0.000 0.216 252 D C 0.992 177.089 176.300 -0.339 0.000 1.110 252 D CA 0.449 54.336 54.000 -0.188 0.000 0.841 252 D CB -0.171 40.569 40.800 -0.100 0.000 1.040 252 D HN 0.115 nan 8.370 nan 0.000 0.505 253 G N 0.273 108.768 108.800 -0.509 0.000 2.143 253 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.248 253 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.248 253 G C -0.083 174.583 174.900 -0.389 0.000 0.991 253 G CA 0.176 44.783 45.100 -0.822 0.000 0.689 253 G HN 0.446 nan 8.290 nan 0.000 0.522 254 Q N -0.954 118.713 119.800 -0.221 0.000 2.214 254 Q HA 0.642 4.980 4.340 -0.002 0.000 0.251 254 Q C -0.136 175.799 176.000 -0.109 0.000 0.936 254 Q CA -0.807 54.968 55.803 -0.046 0.000 0.894 254 Q CB 1.048 29.787 28.738 0.002 0.000 1.252 254 Q HN 0.184 nan 8.270 nan 0.000 0.448 255 F N 0.260 120.158 119.950 -0.086 0.000 2.471 255 F HA 0.131 4.656 4.527 -0.002 0.000 0.353 255 F C 0.991 176.740 175.800 -0.085 0.000 1.113 255 F CA 0.072 58.014 58.000 -0.098 0.000 1.262 255 F CB 0.746 39.692 39.000 -0.089 0.000 1.146 255 F HN 0.704 nan 8.300 nan 0.000 0.578 256 A N 1.581 124.419 122.820 0.029 0.000 2.267 256 A HA 0.161 4.479 4.320 -0.002 0.000 0.213 256 A C 0.170 177.765 177.584 0.019 0.000 1.192 256 A CA 0.447 52.482 52.037 -0.003 0.000 0.851 256 A CB -0.552 18.414 19.000 -0.056 0.000 0.881 256 A HN 0.773 nan 8.150 nan 0.000 0.494 257 D N -2.509 117.928 120.400 0.063 0.000 2.643 257 D HA 0.234 4.872 4.640 -0.002 0.000 0.283 257 D C -0.380 175.947 176.300 0.045 0.000 1.242 257 D CA 0.314 54.333 54.000 0.033 0.000 0.863 257 D CB 0.724 41.532 40.800 0.013 0.000 1.382 257 D HN 0.076 nan 8.370 nan 0.000 0.444 258 S N -0.985 114.714 115.700 -0.001 0.000 2.754 258 S HA 0.248 4.717 4.470 -0.002 0.000 0.247 258 S C 0.179 174.779 174.600 0.000 0.000 1.031 258 S CA -0.759 57.429 58.200 -0.019 0.000 1.014 258 S CB -0.188 62.980 63.200 -0.054 0.000 0.918 258 S HN 0.339 nan 8.310 nan 0.000 0.519 259 R N 1.382 121.891 120.500 0.015 0.000 2.351 259 R HA 0.438 4.776 4.340 -0.002 0.000 0.318 259 R C -0.870 175.494 176.300 0.107 0.000 1.055 259 R CA -0.167 55.951 56.100 0.029 0.000 0.968 259 R CB 0.704 31.013 30.300 0.015 0.000 0.974 259 R HN 0.178 nan 8.270 nan 0.000 0.439 260 V N 2.420 122.439 119.914 0.176 0.000 2.472 260 V HA 0.473 4.592 4.120 -0.002 0.000 0.290 260 V C 0.096 176.360 176.094 0.284 0.000 1.037 260 V CA -0.145 62.314 62.300 0.266 0.000 0.908 260 V CB 1.609 33.648 31.823 0.360 0.000 0.985 260 V HN 0.841 nan 8.190 nan 0.000 0.454 261 S N 2.740 118.639 115.700 0.332 0.000 2.578 261 S HA 0.444 4.912 4.470 -0.002 0.000 0.272 261 S C -1.501 173.381 174.600 0.470 0.000 1.145 261 S CA -0.471 57.949 58.200 0.368 0.000 0.835 261 S CB 1.037 64.384 63.200 0.244 0.000 1.104 261 S HN 0.595 nan 8.310 nan 0.000 0.458 262 W N 2.204 123.625 121.300 0.201 0.000 3.005 262 W HA 0.431 5.090 4.660 -0.003 0.000 0.374 262 W C 0.603 177.318 176.519 0.326 0.000 1.076 262 W CA -0.439 57.084 57.345 0.298 0.000 1.794 262 W CB -0.118 29.471 29.460 0.214 0.000 1.113 262 W HN 0.487 nan 8.180 nan 0.000 0.584 263 N N 0.193 119.123 118.700 0.384 0.000 2.294 263 N HA 0.185 4.923 4.740 -0.002 0.000 0.248 263 N C 0.778 176.399 175.510 0.185 0.000 1.300 263 N CA 0.432 53.629 53.050 0.246 0.000 0.925 263 N CB -0.120 38.449 38.487 0.136 0.000 1.188 263 N HN -0.039 nan 8.380 nan 0.000 0.512 264 G N -2.053 106.819 108.800 0.120 0.000 2.391 264 G HA2 0.334 4.293 3.960 -0.002 0.000 0.234 264 G HA3 0.334 4.293 3.960 -0.002 0.000 0.234 264 G C 1.007 175.919 174.900 0.021 0.000 1.284 264 G CA 0.344 45.481 45.100 0.062 0.000 0.873 264 G HN 0.805 nan 8.290 nan 0.000 0.549 265 G N 1.766 110.538 108.800 -0.046 0.000 2.258 265 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.233 265 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.233 265 G C 0.666 175.516 174.900 -0.084 0.000 1.006 265 G CA 0.920 45.962 45.100 -0.095 0.000 0.620 265 G HN 0.678 nan 8.290 nan 0.000 0.511 266 D N 0.325 120.727 120.400 0.004 0.000 2.932 266 D HA 0.181 4.820 4.640 -0.002 0.000 0.294 266 D C 1.956 178.315 176.300 0.099 0.000 1.119 266 D CA 0.816 54.857 54.000 0.068 0.000 0.980 266 D CB -0.165 40.754 40.800 0.198 0.000 1.361 266 D HN 0.324 nan 8.370 nan 0.000 0.466 267 D N 1.066 121.552 120.400 0.143 0.000 3.146 267 D HA -0.338 4.300 4.640 -0.002 0.000 0.362 267 D C 1.724 177.903 176.300 -0.203 0.000 1.082 267 D CA 2.296 56.335 54.000 0.064 0.000 1.135 267 D CB -1.130 39.611 40.800 -0.098 0.000 1.068 267 D HN 0.093 nan 8.370 nan 0.000 0.500 268 S N -0.996 114.521 115.700 -0.304 0.000 2.423 268 S HA -0.170 4.299 4.470 -0.002 0.000 0.238 268 S C 1.442 175.904 174.600 -0.230 0.000 1.028 268 S CA 1.213 59.220 58.200 -0.322 0.000 1.000 268 S CB -0.767 62.292 63.200 -0.234 0.000 0.797 268 S HN 0.415 nan 8.310 nan 0.000 0.487 269 F N 1.254 121.032 119.950 -0.285 0.000 2.069 269 F HA -0.160 4.366 4.527 -0.002 0.000 0.298 269 F C 1.707 177.351 175.800 -0.259 0.000 1.113 269 F CA 1.537 59.347 58.000 -0.318 0.000 1.214 269 F CB -0.885 37.829 39.000 -0.477 0.000 0.978 269 F HN 0.282 nan 8.300 nan 0.000 0.474 270 Y N 0.487 120.520 120.300 -0.444 0.000 2.242 270 Y HA -0.147 4.402 4.550 -0.003 0.000 0.291 270 Y C 2.662 178.536 175.900 -0.043 0.000 1.137 270 Y CA 1.525 59.350 58.100 -0.458 0.000 1.181 270 Y CB -0.895 37.127 38.460 -0.728 0.000 0.989 270 Y HN 0.232 nan 8.280 nan 0.000 0.527 271 E N -0.230 120.096 120.200 0.211 0.000 2.058 271 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 271 E C 1.587 178.360 176.600 0.289 0.000 0.997 271 E CA 1.545 58.145 56.400 0.334 0.000 0.801 271 E CB -0.292 29.530 29.700 0.202 0.000 0.746 271 E HN 0.473 nan 8.360 nan 0.000 0.450 272 Y N 0.066 120.342 120.300 -0.039 0.000 2.421 272 Y HA -0.116 4.432 4.550 -0.002 0.000 0.292 272 Y C 2.050 177.931 175.900 -0.033 0.000 1.136 272 Y CA 0.300 58.379 58.100 -0.034 0.000 1.255 272 Y CB -0.329 38.123 38.460 -0.013 0.000 0.991 272 Y HN 0.137 nan 8.280 nan 0.000 0.552 273 L N -0.479 120.774 121.223 0.051 0.000 1.989 273 L HA -0.239 4.099 4.340 -0.002 0.000 0.211 273 L C 2.364 179.285 176.870 0.086 0.000 1.071 273 L CA 1.584 56.472 54.840 0.081 0.000 0.749 273 L CB -1.202 40.883 42.059 0.044 0.000 0.890 273 L HN 0.191 nan 8.230 nan 0.000 0.431 274 I N -1.091 119.367 120.570 -0.187 0.000 2.353 274 I HA -0.206 3.962 4.170 -0.002 0.000 0.248 274 I C 2.333 178.372 176.117 -0.131 0.000 1.119 274 I CA 1.351 62.415 61.300 -0.392 0.000 1.417 274 I CB -0.346 36.906 38.000 -1.247 0.000 1.078 274 I HN 0.178 nan 8.210 nan 0.000 0.421 275 K N -0.489 119.849 120.400 -0.103 0.000 2.097 275 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 275 K C 1.994 178.543 176.600 -0.085 0.000 1.049 275 K CA 1.325 57.569 56.287 -0.073 0.000 0.933 275 K CB -0.210 32.218 32.500 -0.121 0.000 0.717 275 K HN 0.261 nan 8.250 nan 0.000 0.442 276 M N -0.315 119.200 119.600 -0.141 0.000 2.213 276 M HA -0.171 4.308 4.480 -0.002 0.000 0.263 276 M C 2.047 178.322 176.300 -0.041 0.000 1.062 276 M CA 1.458 56.570 55.300 -0.313 0.000 1.105 276 M CB -0.821 31.378 32.600 -0.669 0.000 1.385 276 M HN 0.151 nan 8.290 nan 0.000 0.417 277 Y N 0.752 121.041 120.300 -0.019 0.000 2.242 277 Y HA -0.147 4.401 4.550 -0.003 0.000 0.291 277 Y C 2.190 178.127 175.900 0.063 0.000 1.137 277 Y CA 1.311 59.458 58.100 0.078 0.000 1.181 277 Y CB -0.340 38.155 38.460 0.059 0.000 0.989 277 Y HN -0.057 nan 8.280 nan 0.000 0.527 278 V N -0.314 119.599 119.914 -0.001 0.000 2.515 278 V HA -0.277 3.841 4.120 -0.002 0.000 0.250 278 V C 2.015 178.077 176.094 -0.054 0.000 1.058 278 V CA 2.006 64.266 62.300 -0.067 0.000 1.064 278 V CB -1.072 30.775 31.823 0.041 0.000 0.675 278 V HN 0.568 nan 8.190 nan 0.000 0.461 279 Y N 0.983 121.218 120.300 -0.110 0.000 2.181 279 Y HA -0.108 4.441 4.550 -0.002 0.000 0.288 279 Y C 1.133 177.003 175.900 -0.051 0.000 1.146 279 Y CA 1.891 59.935 58.100 -0.092 0.000 1.164 279 Y CB 0.404 38.784 38.460 -0.133 0.000 0.982 279 Y HN 0.328 nan 8.280 nan 0.000 0.515 280 D N -0.914 119.478 120.400 -0.013 0.000 2.362 280 D HA 0.129 4.768 4.640 -0.002 0.000 0.232 280 D C -2.386 173.888 176.300 -0.045 0.000 1.329 280 D CA -1.419 52.529 54.000 -0.087 0.000 0.944 280 D CB 1.259 42.058 40.800 -0.002 0.000 1.471 280 D HN 0.031 nan 8.370 nan 0.000 0.533 281 P HA -0.142 nan 4.420 nan 0.000 0.222 281 P C 1.247 178.505 177.300 -0.069 0.000 1.147 281 P CA 0.604 63.471 63.100 -0.389 0.000 0.790 281 P CB 0.632 31.928 31.700 -0.673 0.000 0.780 282 K N 0.305 120.643 120.400 -0.105 0.000 2.116 282 K HA -0.056 4.262 4.320 -0.002 0.000 0.203 282 K C 2.323 178.841 176.600 -0.135 0.000 1.052 282 K CA 0.743 56.980 56.287 -0.084 0.000 0.952 282 K CB -0.006 32.433 32.500 -0.102 0.000 0.729 282 K HN -0.038 nan 8.250 nan 0.000 0.446 283 R N -0.956 119.379 120.500 -0.275 0.000 2.140 283 R HA 0.063 4.402 4.340 -0.002 0.000 0.213 283 R C 0.415 176.268 176.300 -0.745 0.000 1.059 283 R CA 0.608 56.354 56.100 -0.590 0.000 1.000 283 R CB 0.294 30.018 30.300 -0.960 0.000 0.910 283 R HN 0.089 nan 8.270 nan 0.000 0.455 284 F N -0.066 119.876 119.950 -0.014 0.000 2.928 284 F HA 0.229 4.755 4.527 -0.002 0.000 0.337 284 F C 1.350 177.294 175.800 0.240 0.000 1.259 284 F CA -0.452 57.535 58.000 -0.022 0.000 1.267 284 F CB 0.471 39.260 39.000 -0.352 0.000 0.986 284 F HN -0.017 nan 8.300 nan 0.000 0.507 285 E N 0.332 120.734 120.200 0.338 0.000 2.153 285 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 285 E C 1.656 178.431 176.600 0.292 0.000 0.988 285 E CA 1.787 58.404 56.400 0.361 0.000 0.811 285 E CB 0.179 30.021 29.700 0.236 0.000 0.746 285 E HN 0.332 nan 8.360 nan 0.000 0.466 286 T N 0.062 114.811 114.554 0.324 0.000 2.788 286 T HA -0.160 4.188 4.350 -0.002 0.000 0.268 286 T C 1.170 176.086 174.700 0.359 0.000 1.044 286 T CA 1.254 63.536 62.100 0.303 0.000 1.139 286 T CB -0.350 68.697 68.868 0.297 0.000 0.867 286 T HN 0.283 nan 8.240 nan 0.000 0.454 287 Y N 1.682 122.115 120.300 0.221 0.000 2.181 287 Y HA -0.052 4.497 4.550 -0.003 0.000 0.288 287 Y C 2.440 178.426 175.900 0.143 0.000 1.146 287 Y CA 0.583 58.793 58.100 0.183 0.000 1.164 287 Y CB -0.525 38.052 38.460 0.196 0.000 0.982 287 Y HN 0.154 nan 8.280 nan 0.000 0.515 288 K N 0.420 120.978 120.400 0.264 0.000 2.009 288 K HA -0.226 4.092 4.320 -0.002 0.000 0.210 288 K C 1.495 178.167 176.600 0.120 0.000 1.049 288 K CA 2.146 58.450 56.287 0.028 0.000 0.929 288 K CB -0.280 31.908 32.500 -0.520 0.000 0.714 288 K HN 0.177 nan 8.250 nan 0.000 0.440 289 D N 0.454 120.916 120.400 0.103 0.000 2.123 289 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 289 D C 2.126 178.499 176.300 0.122 0.000 0.992 289 D CA 0.955 55.019 54.000 0.107 0.000 0.833 289 D CB -0.135 40.722 40.800 0.096 0.000 0.954 289 D HN 0.235 nan 8.370 nan 0.000 0.455 290 R N -0.456 120.122 120.500 0.131 0.000 2.092 290 R HA -0.122 4.216 4.340 -0.002 0.000 0.231 290 R C 2.192 178.567 176.300 0.125 0.000 1.119 290 R CA 0.595 56.761 56.100 0.111 0.000 0.970 290 R CB -0.720 29.627 30.300 0.078 0.000 0.864 290 R HN 0.360 nan 8.270 nan 0.000 0.440 291 W N 1.076 122.367 121.300 -0.014 0.000 2.381 291 W HA -0.153 4.506 4.660 -0.003 0.000 0.301 291 W C 1.900 178.376 176.519 -0.071 0.000 1.205 291 W CA 0.952 58.267 57.345 -0.049 0.000 1.285 291 W CB -0.221 29.187 29.460 -0.085 0.000 1.133 291 W HN -0.250 nan 8.180 nan 0.000 0.521 292 V N 0.876 120.857 119.914 0.111 0.000 2.332 292 V HA -0.321 3.797 4.120 -0.002 0.000 0.248 292 V C 2.254 178.294 176.094 -0.090 0.000 1.055 292 V CA 1.744 64.049 62.300 0.009 0.000 1.038 292 V CB -1.183 30.777 31.823 0.227 0.000 0.651 292 V HN 0.160 nan 8.190 nan 0.000 0.450 293 L N 0.377 121.589 121.223 -0.019 0.000 2.017 293 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 293 L C 2.581 179.422 176.870 -0.049 0.000 1.073 293 L CA 2.351 57.194 54.840 0.005 0.000 0.745 293 L CB -1.191 40.899 42.059 0.051 0.000 0.894 293 L HN 0.282 nan 8.230 nan 0.000 0.432 294 A N -0.999 121.764 122.820 -0.096 0.000 1.908 294 A HA -0.178 4.140 4.320 -0.002 0.000 0.218 294 A C 2.449 179.897 177.584 -0.227 0.000 1.181 294 A CA 1.951 53.941 52.037 -0.078 0.000 0.627 294 A CB -1.030 17.965 19.000 -0.008 0.000 0.818 294 A HN 0.458 nan 8.150 nan 0.000 0.445 295 A N -0.171 122.248 122.820 -0.668 0.000 1.877 295 A HA -0.182 4.136 4.320 -0.002 0.000 0.216 295 A C 1.940 179.371 177.584 -0.255 0.000 1.186 295 A CA 1.662 53.190 52.037 -0.849 0.000 0.620 295 A CB -0.549 17.212 19.000 -2.065 0.000 0.822 295 A HN 0.651 nan 8.150 nan 0.000 0.443 296 E N -0.171 119.956 120.200 -0.123 0.000 2.072 296 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 296 E C 2.252 178.795 176.600 -0.096 0.000 0.985 296 E CA 1.287 57.690 56.400 0.005 0.000 0.801 296 E CB -0.186 29.553 29.700 0.064 0.000 0.750 296 E HN 0.554 nan 8.360 nan 0.000 0.452 297 S N 0.394 116.058 115.700 -0.060 0.000 2.402 297 S HA -0.096 4.372 4.470 -0.002 0.000 0.229 297 S C 2.086 176.608 174.600 -0.130 0.000 1.021 297 S CA 1.145 59.321 58.200 -0.040 0.000 0.974 297 S CB -0.169 63.089 63.200 0.098 0.000 0.800 297 S HN 0.261 nan 8.310 nan 0.000 0.484 298 T N 2.507 116.996 114.554 -0.110 0.000 2.777 298 T HA 0.080 4.429 4.350 -0.002 0.000 0.266 298 T C 1.724 176.215 174.700 -0.347 0.000 1.040 298 T CA 0.906 62.913 62.100 -0.155 0.000 1.141 298 T CB -0.317 68.493 68.868 -0.098 0.000 0.868 298 T HN 0.304 nan 8.240 nan 0.000 0.444 299 I N 0.572 120.842 120.570 -0.500 0.000 2.226 299 I HA -0.150 4.019 4.170 -0.002 0.000 0.245 299 I C 2.553 178.344 176.117 -0.543 0.000 1.100 299 I CA 1.140 61.929 61.300 -0.852 0.000 1.374 299 I CB -0.172 37.345 38.000 -0.806 0.000 1.057 299 I HN 0.080 nan 8.210 nan 0.000 0.413 300 K N 0.138 120.257 120.400 -0.467 0.000 2.155 300 K HA -0.116 4.203 4.320 -0.002 0.000 0.203 300 K C 1.707 177.892 176.600 -0.691 0.000 1.052 300 K CA 1.758 57.706 56.287 -0.565 0.000 0.948 300 K CB -0.090 32.016 32.500 -0.658 0.000 0.728 300 K HN 0.459 nan 8.250 nan 0.000 0.448 301 H N -1.979 116.868 119.070 -0.371 0.000 2.695 301 H HA 0.286 4.841 4.556 -0.002 0.000 0.267 301 H C 1.156 176.381 175.328 -0.172 0.000 0.973 301 H CA 0.357 56.164 56.048 -0.402 0.000 1.223 301 H CB 0.593 29.761 29.762 -0.991 0.000 1.442 301 H HN -0.065 nan 8.280 nan 0.000 0.478 302 L N 0.638 121.831 121.223 -0.050 0.000 2.477 302 L HA 0.087 4.426 4.340 -0.002 0.000 0.220 302 L C 0.840 177.722 176.870 0.020 0.000 1.106 302 L CA 0.081 54.960 54.840 0.064 0.000 0.851 302 L CB 0.067 42.135 42.059 0.015 0.000 0.994 302 L HN 0.078 nan 8.230 nan 0.000 0.462 303 K N 1.247 121.597 120.400 -0.083 0.000 2.524 303 K HA 0.041 4.360 4.320 -0.002 0.000 0.279 303 K C -0.196 176.322 176.600 -0.137 0.000 0.993 303 K CA 0.332 56.565 56.287 -0.089 0.000 1.030 303 K CB 0.547 32.965 32.500 -0.138 0.000 0.891 303 K HN -0.031 nan 8.250 nan 0.000 0.488 304 S N 2.788 118.354 115.700 -0.223 0.000 2.533 304 S HA 0.345 4.814 4.470 -0.002 0.000 0.271 304 S C -2.005 172.345 174.600 -0.417 0.000 1.143 304 S CA -0.869 57.243 58.200 -0.146 0.000 0.891 304 S CB 0.687 64.063 63.200 0.294 0.000 1.105 304 S HN 0.731 nan 8.310 nan 0.000 0.468 305 H N 2.104 121.177 119.070 0.006 0.000 2.538 305 H HA 0.511 5.065 4.556 -0.002 0.000 0.353 305 H C -2.597 172.757 175.328 0.043 0.000 1.109 305 H CA -1.617 54.378 56.048 -0.088 0.000 1.192 305 H CB 1.474 31.196 29.762 -0.067 0.000 1.555 305 H HN 0.350 nan 8.280 nan 0.000 0.518 306 P HA -0.001 nan 4.420 nan 0.000 0.271 306 P C 0.768 178.237 177.300 0.281 0.000 1.218 306 P CA -0.541 62.761 63.100 0.336 0.000 0.780 306 P CB 1.109 32.992 31.700 0.304 0.000 0.901 307 K N 1.283 121.905 120.400 0.371 0.000 2.032 307 K HA -0.110 4.208 4.320 -0.002 0.000 0.209 307 K C 1.785 178.464 176.600 0.131 0.000 1.048 307 K CA 2.210 58.652 56.287 0.258 0.000 0.927 307 K CB -0.832 31.865 32.500 0.329 0.000 0.712 307 K HN 0.593 nan 8.250 nan 0.000 0.441 308 S N 0.124 115.853 115.700 0.048 0.000 2.522 308 S HA 0.031 4.499 4.470 -0.002 0.000 0.227 308 S C 0.748 175.273 174.600 -0.126 0.000 0.986 308 S CA 0.261 58.377 58.200 -0.141 0.000 0.929 308 S CB 0.183 63.073 63.200 -0.518 0.000 0.769 308 S HN 0.045 nan 8.310 nan 0.000 0.529 309 R N 0.901 121.361 120.500 -0.067 0.000 2.718 309 R HA 0.319 4.657 4.340 -0.002 0.000 0.266 309 R C -2.823 173.443 176.300 -0.056 0.000 1.776 309 R CA -1.635 54.419 56.100 -0.077 0.000 1.567 309 R CB 0.689 30.934 30.300 -0.092 0.000 1.336 309 R HN 0.188 nan 8.270 nan 0.000 0.619 310 P HA -0.158 nan 4.420 nan 0.000 0.221 310 P C 0.759 177.933 177.300 -0.211 0.000 1.145 310 P CA 1.167 64.195 63.100 -0.121 0.000 0.795 310 P CB 0.298 31.916 31.700 -0.136 0.000 0.775 311 D N -1.392 118.918 120.400 -0.150 0.000 2.363 311 D HA -0.059 4.579 4.640 -0.002 0.000 0.220 311 D C 0.516 176.734 176.300 -0.138 0.000 0.994 311 D CA 0.468 54.381 54.000 -0.145 0.000 0.890 311 D CB -0.307 40.424 40.800 -0.115 0.000 0.906 311 D HN 0.212 nan 8.370 nan 0.000 0.530 312 L N 0.381 121.509 121.223 -0.159 0.000 2.322 312 L HA 0.383 4.721 4.340 -0.002 0.000 0.279 312 L C -0.139 176.494 176.870 -0.394 0.000 1.036 312 L CA -0.415 54.222 54.840 -0.338 0.000 0.807 312 L CB 2.055 43.845 42.059 -0.448 0.000 1.226 312 L HN -0.243 nan 8.230 nan 0.000 0.433 313 T N 2.471 116.644 114.554 -0.635 0.000 2.812 313 T HA 0.639 4.988 4.350 -0.002 0.000 0.282 313 T C -0.727 173.443 174.700 -0.883 0.000 0.990 313 T CA -0.285 61.417 62.100 -0.662 0.000 0.960 313 T CB 0.911 69.506 68.868 -0.456 0.000 0.948 313 T HN 0.180 nan 8.240 nan 0.000 0.438 314 F N 1.081 120.740 119.950 -0.485 0.000 2.654 314 F HA 0.657 5.182 4.527 -0.002 0.000 0.334 314 F C -0.404 175.242 175.800 -0.258 0.000 1.078 314 F CA -1.483 56.255 58.000 -0.437 0.000 0.986 314 F CB 1.484 39.957 39.000 -0.878 0.000 1.362 314 F HN 0.127 nan 8.300 nan 0.000 0.498 315 L N 1.378 122.685 121.223 0.139 0.000 2.317 315 L HA 0.516 4.854 4.340 -0.002 0.000 0.281 315 L C -0.191 176.884 176.870 0.341 0.000 1.024 315 L CA -0.581 54.330 54.840 0.118 0.000 0.810 315 L CB 1.935 43.954 42.059 -0.066 0.000 1.240 315 L HN 0.733 nan 8.230 nan 0.000 0.427 316 S N 1.226 117.138 115.700 0.354 0.000 2.745 316 S HA 0.614 5.082 4.470 -0.002 0.000 0.292 316 S C -0.206 174.568 174.600 0.289 0.000 1.133 316 S CA -0.701 57.726 58.200 0.379 0.000 0.998 316 S CB 1.930 65.401 63.200 0.451 0.000 1.087 316 S HN 0.480 nan 8.310 nan 0.000 0.551 317 S N 0.131 115.970 115.700 0.232 0.000 2.593 317 S HA 0.619 5.088 4.470 -0.002 0.000 0.297 317 S C -1.645 173.073 174.600 0.196 0.000 1.112 317 S CA -0.500 57.823 58.200 0.205 0.000 1.043 317 S CB 0.791 64.060 63.200 0.116 0.000 1.054 317 S HN 0.668 nan 8.310 nan 0.000 0.516 318 Y N 1.304 121.607 120.300 0.005 0.000 2.406 318 Y HA 0.607 5.156 4.550 -0.002 0.000 0.340 318 Y C -0.603 175.240 175.900 -0.096 0.000 0.975 318 Y CA -0.390 57.611 58.100 -0.164 0.000 1.056 318 Y CB 1.667 40.042 38.460 -0.142 0.000 1.210 318 Y HN 0.539 nan 8.280 nan 0.000 0.448 319 S N 6.208 121.449 115.700 -0.765 0.000 2.750 319 S HA 0.342 4.810 4.470 -0.002 0.000 0.276 319 S C -1.419 172.758 174.600 -0.705 0.000 1.165 319 S CA -0.697 57.159 58.200 -0.573 0.000 1.047 319 S CB 0.022 63.065 63.200 -0.262 0.000 1.056 319 S HN 0.881 nan 8.310 nan 0.000 0.481 320 N N 3.664 121.967 118.700 -0.662 0.000 2.688 320 N HA -0.176 4.562 4.740 -0.002 0.000 0.258 320 N C 0.378 175.632 175.510 -0.426 0.000 1.016 320 N CA 1.259 54.055 53.050 -0.423 0.000 0.747 320 N CB -0.829 37.518 38.487 -0.233 0.000 0.895 320 N HN 0.954 nan 8.380 nan 0.000 0.543 321 R N -3.837 116.293 120.500 -0.616 0.000 3.749 321 R HA -0.265 4.074 4.340 -0.002 0.000 0.476 321 R C 0.110 176.335 176.300 -0.125 0.000 0.814 321 R CA 1.750 57.783 56.100 -0.113 0.000 1.494 321 R CB -1.287 29.028 30.300 0.024 0.000 2.164 321 R HN 0.556 nan 8.270 nan 0.000 0.473 322 N N 0.404 118.881 118.700 -0.373 0.000 2.430 322 N HA 0.295 5.033 4.740 -0.002 0.000 0.292 322 N C -1.184 174.184 175.510 -0.235 0.000 1.051 322 N CA -0.371 52.584 53.050 -0.158 0.000 0.917 322 N CB 0.623 39.036 38.487 -0.124 0.000 1.164 322 N HN 0.075 nan 8.380 nan 0.000 0.484 323 Y N 0.754 121.097 120.300 0.071 0.000 2.342 323 Y HA 0.242 4.790 4.550 -0.002 0.000 0.334 323 Y C -0.074 175.837 175.900 0.018 0.000 1.067 323 Y CA -0.678 57.489 58.100 0.111 0.000 1.128 323 Y CB 1.268 39.829 38.460 0.168 0.000 1.200 323 Y HN 0.495 nan 8.280 nan 0.000 0.464 324 D N 3.053 123.524 120.400 0.119 0.000 2.412 324 D HA 0.201 4.840 4.640 -0.002 0.000 0.224 324 D C -0.990 175.236 176.300 -0.124 0.000 1.093 324 D CA -0.381 53.608 54.000 -0.018 0.000 0.850 324 D CB 0.781 41.560 40.800 -0.035 0.000 1.046 324 D HN 0.311 nan 8.370 nan 0.000 0.507 325 L N 3.712 124.746 121.223 -0.315 0.000 2.583 325 L HA 0.251 4.590 4.340 -0.002 0.000 0.239 325 L C 0.059 175.992 176.870 -1.562 0.000 1.347 325 L CA -0.041 54.262 54.840 -0.896 0.000 1.246 325 L CB -1.166 40.409 42.059 -0.808 0.000 1.496 325 L HN 0.405 nan 8.230 nan 0.000 0.413 326 S N -1.948 113.080 115.700 -1.121 0.000 2.596 326 S HA 0.876 5.345 4.470 -0.002 0.000 0.270 326 S C -0.529 173.801 174.600 -0.451 0.000 1.155 326 S CA -0.710 56.976 58.200 -0.857 0.000 0.827 326 S CB 2.394 65.325 63.200 -0.449 0.000 1.130 326 S HN 0.082 nan 8.310 nan 0.000 0.467 327 S N -0.213 115.115 115.700 -0.621 0.000 2.776 327 S HA 0.702 5.170 4.470 -0.002 0.000 0.292 327 S C -1.928 172.056 174.600 -1.027 0.000 1.187 327 S CA -0.650 57.135 58.200 -0.692 0.000 0.834 327 S CB 1.731 64.552 63.200 -0.631 0.000 1.199 327 S HN 0.851 nan 8.310 nan 0.000 0.514 328 Q N 0.201 119.567 119.800 -0.722 0.000 2.484 328 Q HA 0.402 4.741 4.340 -0.002 0.000 0.285 328 Q C 0.105 176.079 176.000 -0.045 0.000 1.097 328 Q CA -0.958 54.618 55.803 -0.379 0.000 0.802 328 Q CB 1.033 29.730 28.738 -0.068 0.000 1.444 328 Q HN 0.809 nan 8.270 nan 0.000 0.429 329 H N 1.342 120.550 119.070 0.229 0.000 2.352 329 H HA -0.078 4.476 4.556 -0.002 0.000 0.299 329 H C 1.523 177.011 175.328 0.267 0.000 1.097 329 H CA 1.871 58.160 56.048 0.401 0.000 1.311 329 H CB 0.284 30.262 29.762 0.361 0.000 1.377 329 H HN 0.613 nan 8.280 nan 0.000 0.504 330 L N 0.160 121.604 121.223 0.368 0.000 2.043 330 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 330 L C 2.587 179.690 176.870 0.388 0.000 1.075 330 L CA 1.898 56.921 54.840 0.305 0.000 0.752 330 L CB -0.653 41.523 42.059 0.194 0.000 0.891 330 L HN 0.293 nan 8.230 nan 0.000 0.432 331 T N -1.743 113.004 114.554 0.322 0.000 2.881 331 T HA -0.181 4.167 4.350 -0.002 0.000 0.270 331 T C 1.767 176.640 174.700 0.288 0.000 1.068 331 T CA 1.107 63.434 62.100 0.380 0.000 1.131 331 T CB -0.559 68.428 68.868 0.199 0.000 0.871 331 T HN 0.406 nan 8.240 nan 0.000 0.479 332 c N 2.221 120.953 118.600 0.221 0.000 2.460 332 c HA 0.013 4.582 4.570 -0.002 0.000 0.291 332 c C 2.230 176.353 174.090 0.056 0.000 1.493 332 c CA -0.289 56.087 56.329 0.078 0.000 1.748 332 c CB -2.370 40.113 42.510 -0.044 0.000 1.656 332 c HN 0.780 nan 8.230 nan 0.000 0.576 333 F N 3.118 123.148 119.950 0.134 0.000 2.502 333 F HA -0.042 4.484 4.527 -0.002 0.000 0.298 333 F C 1.776 177.704 175.800 0.213 0.000 1.111 333 F CA 1.284 59.376 58.000 0.154 0.000 1.445 333 F CB -0.819 38.300 39.000 0.200 0.000 1.081 333 F HN 0.262 nan 8.300 nan 0.000 0.558 334 D N 0.974 120.818 120.400 -0.928 0.000 2.133 334 D HA -0.190 4.448 4.640 -0.002 0.000 0.195 334 D C 2.337 178.550 176.300 -0.144 0.000 0.997 334 D CA 1.620 55.215 54.000 -0.675 0.000 0.840 334 D CB -1.473 39.064 40.800 -0.439 0.000 0.947 334 D HN 0.364 nan 8.370 nan 0.000 0.452 335 G N 0.330 109.042 108.800 -0.147 0.000 2.446 335 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 335 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 335 G C 1.789 176.692 174.900 0.005 0.000 1.168 335 G CA 1.211 46.265 45.100 -0.077 0.000 0.771 335 G HN 0.530 nan 8.290 nan 0.000 0.551 336 G N 0.143 108.926 108.800 -0.028 0.000 2.422 336 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.218 336 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.218 336 G C 2.080 176.814 174.900 -0.277 0.000 1.146 336 G CA 1.572 46.577 45.100 -0.157 0.000 0.769 336 G HN 0.503 nan 8.290 nan 0.000 0.547 337 S N -0.218 115.465 115.700 -0.029 0.000 2.355 337 S HA -0.045 4.424 4.470 -0.002 0.000 0.222 337 S C 2.097 176.768 174.600 0.119 0.000 1.031 337 S CA 1.051 59.298 58.200 0.078 0.000 0.993 337 S CB -0.401 63.023 63.200 0.372 0.000 0.859 337 S HN 0.290 nan 8.310 nan 0.000 0.453 338 F N 1.512 121.580 119.950 0.197 0.000 2.171 338 F HA 0.007 4.532 4.527 -0.003 0.000 0.300 338 F C 2.062 177.970 175.800 0.180 0.000 1.090 338 F CA 1.014 59.182 58.000 0.280 0.000 1.293 338 F CB -0.305 38.802 39.000 0.178 0.000 1.013 338 F HN 0.199 nan 8.300 nan 0.000 0.486 339 L N -0.877 120.466 121.223 0.200 0.000 2.056 339 L HA -0.220 4.118 4.340 -0.002 0.000 0.207 339 L C 2.480 179.366 176.870 0.027 0.000 1.078 339 L CA 0.840 55.737 54.840 0.096 0.000 0.749 339 L CB -0.571 41.498 42.059 0.018 0.000 0.901 339 L HN 0.196 nan 8.230 nan 0.000 0.433 340 L N -0.325 120.824 121.223 -0.124 0.000 1.976 340 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 340 L C 2.446 179.247 176.870 -0.115 0.000 1.071 340 L CA 2.023 56.779 54.840 -0.138 0.000 0.746 340 L CB -0.867 41.025 42.059 -0.278 0.000 0.890 340 L HN 0.337 nan 8.230 nan 0.000 0.432 341 G N -1.117 107.507 108.800 -0.292 0.000 2.432 341 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.219 341 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.219 341 G C 1.448 176.406 174.900 0.096 0.000 1.135 341 G CA 0.697 45.552 45.100 -0.407 0.000 0.767 341 G HN 0.573 nan 8.290 nan 0.000 0.550 342 G N -0.183 108.774 108.800 0.261 0.000 2.459 342 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.217 342 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.217 342 G C 1.804 176.825 174.900 0.202 0.000 1.183 342 G CA 1.792 47.111 45.100 0.365 0.000 0.776 342 G HN 0.423 nan 8.290 nan 0.000 0.552 343 T N -0.236 114.396 114.554 0.130 0.000 2.857 343 T HA -0.033 4.316 4.350 -0.002 0.000 0.266 343 T C 2.500 177.257 174.700 0.095 0.000 1.048 343 T CA 1.317 63.473 62.100 0.093 0.000 1.139 343 T CB -0.177 68.732 68.868 0.069 0.000 0.874 343 T HN 0.001 nan 8.240 nan 0.000 0.455 344 V N 1.193 121.166 119.914 0.099 0.000 2.427 344 V HA 0.041 4.159 4.120 -0.002 0.000 0.248 344 V C 2.258 178.447 176.094 0.158 0.000 1.051 344 V CA 1.366 63.739 62.300 0.122 0.000 1.048 344 V CB -0.346 31.556 31.823 0.132 0.000 0.666 344 V HN 0.488 nan 8.190 nan 0.000 0.456 345 L N -0.767 120.553 121.223 0.161 0.000 2.607 345 L HA 0.234 4.572 4.340 -0.002 0.000 0.228 345 L C 0.867 177.813 176.870 0.127 0.000 1.123 345 L CA 0.214 55.153 54.840 0.165 0.000 0.890 345 L CB -0.123 42.066 42.059 0.217 0.000 1.103 345 L HN 0.317 nan 8.230 nan 0.000 0.468 346 D N 2.013 122.481 120.400 0.114 0.000 2.699 346 D HA -0.172 4.466 4.640 -0.002 0.000 0.239 346 D C -0.201 176.128 176.300 0.048 0.000 1.136 346 D CA 0.488 54.532 54.000 0.074 0.000 0.668 346 D CB -0.054 40.778 40.800 0.055 0.000 1.060 346 D HN 0.170 nan 8.370 nan 0.000 0.429 347 R N 1.275 121.815 120.500 0.067 0.000 2.272 347 R HA 0.134 4.472 4.340 -0.002 0.000 0.323 347 R C 1.128 177.420 176.300 -0.012 0.000 1.002 347 R CA -0.487 55.580 56.100 -0.055 0.000 0.900 347 R CB 1.454 31.629 30.300 -0.209 0.000 1.151 347 R HN 0.214 nan 8.270 nan 0.000 0.507 348 Q N 1.923 121.706 119.800 -0.029 0.000 2.226 348 Q HA -0.160 4.178 4.340 -0.002 0.000 0.204 348 Q C 1.083 177.092 176.000 0.014 0.000 0.975 348 Q CA 2.008 57.816 55.803 0.008 0.000 0.866 348 Q CB 0.225 28.958 28.738 -0.008 0.000 0.915 348 Q HN 0.563 nan 8.270 nan 0.000 0.440 349 D N -1.123 119.233 120.400 -0.072 0.000 2.178 349 D HA -0.166 4.472 4.640 -0.002 0.000 0.202 349 D C 1.220 177.611 176.300 0.151 0.000 0.974 349 D CA 0.798 54.770 54.000 -0.047 0.000 0.841 349 D CB -0.574 40.119 40.800 -0.179 0.000 0.953 349 D HN 0.270 nan 8.370 nan 0.000 0.478 350 F N 1.031 121.101 119.950 0.201 0.000 2.206 350 F HA 0.175 4.701 4.527 -0.002 0.000 0.298 350 F C 2.522 178.519 175.800 0.329 0.000 1.090 350 F CA -0.328 57.902 58.000 0.384 0.000 1.323 350 F CB -0.706 38.571 39.000 0.461 0.000 1.028 350 F HN -0.071 nan 8.300 nan 0.000 0.492 351 I N -0.097 120.699 120.570 0.377 0.000 2.226 351 I HA -0.286 3.882 4.170 -0.002 0.000 0.245 351 I C 2.052 178.252 176.117 0.138 0.000 1.100 351 I CA 1.374 62.803 61.300 0.216 0.000 1.374 351 I CB -0.415 37.663 38.000 0.129 0.000 1.057 351 I HN 0.005 nan 8.210 nan 0.000 0.413 352 D N 0.585 121.062 120.400 0.128 0.000 2.097 352 D HA -0.218 4.421 4.640 -0.002 0.000 0.195 352 D C 1.925 178.265 176.300 0.067 0.000 0.989 352 D CA 1.346 55.392 54.000 0.077 0.000 0.827 352 D CB -0.376 40.465 40.800 0.067 0.000 0.966 352 D HN 0.224 nan 8.370 nan 0.000 0.456 353 F N 1.465 121.380 119.950 -0.059 0.000 2.186 353 F HA 0.001 4.526 4.527 -0.003 0.000 0.299 353 F C 2.252 177.875 175.800 -0.295 0.000 1.090 353 F CA 1.610 59.478 58.000 -0.221 0.000 1.307 353 F CB -0.512 38.283 39.000 -0.341 0.000 1.019 353 F HN -0.041 nan 8.300 nan 0.000 0.489 354 G N 0.613 109.321 108.800 -0.152 0.000 2.440 354 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.218 354 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.218 354 G C 1.814 176.586 174.900 -0.213 0.000 1.154 354 G CA 1.048 46.046 45.100 -0.170 0.000 0.767 354 G HN 0.428 nan 8.290 nan 0.000 0.552 355 L N -0.010 121.127 121.223 -0.144 0.000 2.131 355 L HA -0.041 4.297 4.340 -0.002 0.000 0.210 355 L C 2.862 179.653 176.870 -0.133 0.000 1.092 355 L CA 1.045 55.811 54.840 -0.123 0.000 0.759 355 L CB -0.333 41.689 42.059 -0.061 0.000 0.903 355 L HN 0.313 nan 8.230 nan 0.000 0.435 356 E N 0.074 120.126 120.200 -0.246 0.000 2.106 356 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 356 E C 2.335 178.696 176.600 -0.398 0.000 0.984 356 E CA 0.927 57.146 56.400 -0.301 0.000 0.806 356 E CB -0.031 29.443 29.700 -0.377 0.000 0.750 356 E HN 0.480 nan 8.360 nan 0.000 0.458 357 L N 0.382 121.275 121.223 -0.550 0.000 2.093 357 L HA -0.142 4.196 4.340 -0.002 0.000 0.208 357 L C 2.480 179.222 176.870 -0.212 0.000 1.085 357 L CA 0.551 55.106 54.840 -0.475 0.000 0.755 357 L CB -0.370 41.338 42.059 -0.586 0.000 0.904 357 L HN 0.040 nan 8.230 nan 0.000 0.435 358 V N 0.093 119.939 119.914 -0.113 0.000 2.343 358 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 358 V C 2.145 178.357 176.094 0.196 0.000 1.051 358 V CA 1.954 64.319 62.300 0.108 0.000 1.036 358 V CB -0.454 31.464 31.823 0.158 0.000 0.654 358 V HN 0.439 nan 8.190 nan 0.000 0.451 359 D N 0.459 120.928 120.400 0.115 0.000 2.123 359 D HA -0.128 4.511 4.640 -0.002 0.000 0.196 359 D C 2.174 178.414 176.300 -0.101 0.000 0.992 359 D CA 1.633 55.685 54.000 0.087 0.000 0.833 359 D CB -0.706 40.124 40.800 0.051 0.000 0.954 359 D HN 0.474 nan 8.370 nan 0.000 0.455 360 G N 0.237 108.910 108.800 -0.213 0.000 2.446 360 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 360 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 360 G C 1.922 176.761 174.900 -0.101 0.000 1.168 360 G CA 1.065 45.952 45.100 -0.355 0.000 0.771 360 G HN 0.334 nan 8.290 nan 0.000 0.551 361 c N 0.225 118.799 118.600 -0.042 0.000 2.440 361 c HA 0.052 4.621 4.570 -0.002 0.000 0.278 361 c C 2.723 176.739 174.090 -0.123 0.000 1.295 361 c CA 1.048 57.321 56.329 -0.093 0.000 1.738 361 c CB -0.426 42.008 42.510 -0.126 0.000 1.987 361 c HN 0.642 nan 8.230 nan 0.000 0.492 362 E N 1.975 122.155 120.200 -0.034 0.000 2.110 362 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 362 E C 2.021 178.493 176.600 -0.213 0.000 0.988 362 E CA 1.830 58.142 56.400 -0.148 0.000 0.804 362 E CB -0.377 28.878 29.700 -0.742 0.000 0.745 362 E HN 0.516 nan 8.360 nan 0.000 0.458 363 A N 0.004 122.718 122.820 -0.176 0.000 1.933 363 A HA -0.183 4.135 4.320 -0.002 0.000 0.218 363 A C 2.480 180.076 177.584 0.020 0.000 1.175 363 A CA 2.514 54.500 52.037 -0.086 0.000 0.628 363 A CB -1.422 17.546 19.000 -0.053 0.000 0.814 363 A HN 0.523 nan 8.150 nan 0.000 0.444 364 T N -4.093 110.368 114.554 -0.155 0.000 2.915 364 T HA -0.141 4.207 4.350 -0.002 0.000 0.269 364 T C 1.738 176.464 174.700 0.043 0.000 1.071 364 T CA 1.465 63.374 62.100 -0.319 0.000 1.132 364 T CB -0.458 67.753 68.868 -1.094 0.000 0.878 364 T HN 0.381 nan 8.240 nan 0.000 0.479 365 Y N 3.616 123.836 120.300 -0.133 0.000 2.176 365 Y HA 0.106 4.655 4.550 -0.002 0.000 0.291 365 Y C 2.411 178.286 175.900 -0.041 0.000 1.122 365 Y CA 1.126 59.185 58.100 -0.067 0.000 1.128 365 Y CB -0.571 37.861 38.460 -0.046 0.000 1.005 365 Y HN 0.493 nan 8.280 nan 0.000 0.509 366 N N -1.380 117.364 118.700 0.074 0.000 2.515 366 N HA -0.041 4.698 4.740 -0.002 0.000 0.191 366 N C 0.794 176.318 175.510 0.023 0.000 1.182 366 N CA 0.944 53.997 53.050 0.006 0.000 0.879 366 N CB -0.345 38.086 38.487 -0.093 0.000 0.984 366 N HN -0.040 nan 8.380 nan 0.000 0.453 367 S N -1.134 114.617 115.700 0.086 0.000 2.517 367 S HA 0.051 4.520 4.470 -0.002 0.000 0.214 367 S C 0.707 175.434 174.600 0.213 0.000 0.991 367 S CA 0.167 58.422 58.200 0.091 0.000 0.906 367 S CB -0.091 63.148 63.200 0.065 0.000 0.789 367 S HN 0.689 nan 8.310 nan 0.000 0.513 368 T N -0.171 114.498 114.554 0.192 0.000 2.881 368 T HA 0.472 4.820 4.350 -0.002 0.000 0.278 368 T C 1.063 175.810 174.700 0.079 0.000 0.982 368 T CA -0.691 61.508 62.100 0.165 0.000 0.989 368 T CB 0.777 69.694 68.868 0.081 0.000 1.058 368 T HN -0.066 nan 8.240 nan 0.000 0.529 369 L N 1.424 122.679 121.223 0.054 0.000 2.017 369 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 369 L C 2.777 179.646 176.870 -0.002 0.000 1.073 369 L CA 2.759 57.615 54.840 0.027 0.000 0.745 369 L CB -1.280 40.789 42.059 0.017 0.000 0.894 369 L HN 1.061 nan 8.230 nan 0.000 0.432 370 T N -4.648 109.890 114.554 -0.027 0.000 3.055 370 T HA -0.025 4.324 4.350 -0.002 0.000 0.265 370 T C 0.938 175.587 174.700 -0.085 0.000 1.111 370 T CA 0.422 62.487 62.100 -0.058 0.000 1.118 370 T CB -0.060 68.759 68.868 -0.081 0.000 0.909 370 T HN 0.292 nan 8.240 nan 0.000 0.501 371 K N 0.250 120.603 120.400 -0.078 0.000 3.379 371 K HA -0.081 4.238 4.320 -0.002 0.000 0.300 371 K C -0.415 176.064 176.600 -0.202 0.000 1.302 371 K CA 0.398 56.642 56.287 -0.072 0.000 0.877 371 K CB -2.547 29.938 32.500 -0.026 0.000 1.343 371 K HN 0.613 nan 8.250 nan 0.000 0.488 372 I N 0.257 120.589 120.570 -0.398 0.000 2.509 372 I HA 0.375 4.543 4.170 -0.002 0.000 0.293 372 I C 1.178 176.785 176.117 -0.850 0.000 1.020 372 I CA -0.881 59.873 61.300 -0.910 0.000 1.088 372 I CB 2.056 39.597 38.000 -0.766 0.000 1.267 372 I HN 0.104 nan 8.210 nan 0.000 0.430 373 G N 5.655 113.605 108.800 -1.417 0.000 2.539 373 G HA2 0.438 4.396 3.960 -0.002 0.000 0.258 373 G HA3 0.438 4.396 3.960 -0.002 0.000 0.258 373 G C -2.564 172.324 174.900 -0.021 0.000 1.202 373 G CA -0.878 43.989 45.100 -0.388 0.000 0.851 373 G HN 0.333 nan 8.290 nan 0.000 0.556 374 P HA 0.141 nan 4.420 nan 0.000 0.274 374 P C -0.122 177.430 177.300 0.420 0.000 1.246 374 P CA -0.229 63.022 63.100 0.252 0.000 0.795 374 P CB 1.748 33.614 31.700 0.277 0.000 1.006 375 D N 0.017 120.614 120.400 0.328 0.000 2.224 375 D HA -0.055 4.584 4.640 -0.002 0.000 0.205 375 D C 0.264 176.748 176.300 0.306 0.000 0.965 375 D CA 1.055 55.236 54.000 0.302 0.000 0.852 375 D CB 0.171 41.064 40.800 0.154 0.000 0.947 375 D HN 0.460 nan 8.370 nan 0.000 0.494 376 S N -1.858 114.028 115.700 0.311 0.000 2.547 376 S HA 0.621 5.090 4.470 -0.002 0.000 0.270 376 S C -1.389 173.389 174.600 0.296 0.000 1.150 376 S CA -1.092 57.188 58.200 0.134 0.000 0.850 376 S CB 0.798 64.006 63.200 0.014 0.000 1.118 376 S HN 0.321 nan 8.310 nan 0.000 0.461 377 W N 0.354 121.649 121.300 -0.007 0.000 2.988 377 W HA 0.904 5.563 4.660 -0.003 0.000 0.355 377 W C -0.518 175.927 176.519 -0.125 0.000 1.233 377 W CA -0.638 56.690 57.345 -0.028 0.000 1.176 377 W CB 0.596 29.985 29.460 -0.118 0.000 1.477 377 W HN 1.089 nan 8.180 nan 0.000 0.582 378 G N -0.464 108.236 108.800 -0.166 0.000 2.694 378 G HA2 0.595 4.554 3.960 -0.002 0.000 0.290 378 G HA3 0.595 4.554 3.960 -0.002 0.000 0.290 378 G C -1.937 172.668 174.900 -0.491 0.000 1.386 378 G CA -0.602 44.167 45.100 -0.552 0.000 0.872 378 G HN 1.282 nan 8.290 nan 0.000 0.475 379 W N -0.350 120.817 121.300 -0.222 0.000 1.419 379 W HA 0.396 5.054 4.660 -0.002 0.000 0.230 379 W C -0.613 176.075 176.519 0.281 0.000 0.820 379 W CA -0.881 56.565 57.345 0.168 0.000 1.448 379 W CB 0.288 29.976 29.460 0.380 0.000 0.919 379 W HN 0.414 nan 8.180 nan 0.000 0.431 380 D N 3.099 123.541 120.400 0.071 0.000 2.346 380 D HA 0.093 4.731 4.640 -0.002 0.000 0.260 380 D C -1.179 175.182 176.300 0.101 0.000 1.252 380 D CA -1.581 52.454 54.000 0.058 0.000 0.895 380 D CB 1.705 42.503 40.800 -0.003 0.000 1.097 380 D HN -0.090 nan 8.370 nan 0.000 0.489 381 P HA -0.157 nan 4.420 nan 0.000 0.217 381 P C 0.712 177.988 177.300 -0.040 0.000 1.148 381 P CA 1.475 64.591 63.100 0.026 0.000 0.834 381 P CB 0.256 32.038 31.700 0.137 0.000 0.783 382 K N -0.817 119.574 120.400 -0.016 0.000 2.432 382 K HA 0.022 4.340 4.320 -0.002 0.000 0.196 382 K C 1.218 177.767 176.600 -0.085 0.000 1.038 382 K CA 0.758 57.024 56.287 -0.035 0.000 0.986 382 K CB 0.052 32.547 32.500 -0.009 0.000 0.782 382 K HN 0.171 nan 8.250 nan 0.000 0.485 383 K N 0.867 121.188 120.400 -0.131 0.000 2.506 383 K HA 0.153 4.471 4.320 -0.002 0.000 0.204 383 K C -0.660 175.622 176.600 -0.530 0.000 1.045 383 K CA -0.155 55.996 56.287 -0.227 0.000 1.074 383 K CB 1.348 33.766 32.500 -0.137 0.000 0.842 383 K HN -0.147 nan 8.250 nan 0.000 0.514 384 V N 4.026 123.623 119.914 -0.528 0.000 2.450 384 V HA 0.034 4.152 4.120 -0.002 0.000 0.281 384 V C -2.114 173.723 176.094 -0.428 0.000 1.019 384 V CA -1.190 60.692 62.300 -0.697 0.000 1.062 384 V CB -0.235 31.305 31.823 -0.472 0.000 0.979 384 V HN 0.105 nan 8.190 nan 0.000 0.477 385 P HA 0.118 nan 4.420 nan 0.000 0.266 385 P C 0.945 178.188 177.300 -0.095 0.000 1.195 385 P CA 0.184 63.162 63.100 -0.203 0.000 0.768 385 P CB 0.635 32.246 31.700 -0.147 0.000 0.838 386 S N 1.596 117.259 115.700 -0.062 0.000 2.374 386 S HA -0.185 4.284 4.470 -0.002 0.000 0.227 386 S C 1.323 175.927 174.600 0.006 0.000 1.037 386 S CA 1.781 59.968 58.200 -0.022 0.000 1.024 386 S CB -0.664 62.525 63.200 -0.019 0.000 0.861 386 S HN 0.704 nan 8.310 nan 0.000 0.456 387 D N 0.363 120.765 120.400 0.003 0.000 2.363 387 D HA -0.073 4.566 4.640 -0.002 0.000 0.226 387 D C 1.045 177.371 176.300 0.042 0.000 1.020 387 D CA 0.456 54.467 54.000 0.018 0.000 0.892 387 D CB -0.144 40.660 40.800 0.005 0.000 0.900 387 D HN 0.445 nan 8.370 nan 0.000 0.531 388 Q N -0.165 119.674 119.800 0.064 0.000 2.164 388 Q HA 0.106 4.444 4.340 -0.002 0.000 0.226 388 Q C 1.680 177.820 176.000 0.233 0.000 0.813 388 Q CA -0.311 55.580 55.803 0.146 0.000 0.978 388 Q CB 0.887 29.722 28.738 0.162 0.000 1.149 388 Q HN 0.144 nan 8.270 nan 0.000 0.489 389 K N 2.001 122.495 120.400 0.157 0.000 2.034 389 K HA -0.248 4.071 4.320 -0.002 0.000 0.214 389 K C 1.317 178.059 176.600 0.237 0.000 1.051 389 K CA 1.865 58.266 56.287 0.190 0.000 0.931 389 K CB 0.182 32.750 32.500 0.112 0.000 0.715 389 K HN 0.196 nan 8.250 nan 0.000 0.446 390 E N -0.701 119.603 120.200 0.173 0.000 2.152 390 E HA -0.150 4.198 4.350 -0.002 0.000 0.192 390 E C 1.810 178.485 176.600 0.124 0.000 0.983 390 E CA 0.810 57.286 56.400 0.127 0.000 0.818 390 E CB -0.131 29.624 29.700 0.092 0.000 0.758 390 E HN 0.330 nan 8.360 nan 0.000 0.467 391 F N 0.684 120.659 119.950 0.041 0.000 2.113 391 F HA -0.247 4.279 4.527 -0.002 0.000 0.297 391 F C 2.250 178.024 175.800 -0.044 0.000 1.103 391 F CA 1.366 59.354 58.000 -0.021 0.000 1.248 391 F CB -0.326 38.666 39.000 -0.013 0.000 0.999 391 F HN 0.014 nan 8.300 nan 0.000 0.475 392 Y N 1.580 121.959 120.300 0.130 0.000 2.128 392 Y HA -0.254 4.294 4.550 -0.002 0.000 0.284 392 Y C 2.244 178.137 175.900 -0.012 0.000 1.154 392 Y CA 2.331 60.485 58.100 0.090 0.000 1.149 392 Y CB -0.930 37.690 38.460 0.268 0.000 0.976 392 Y HN 0.257 nan 8.280 nan 0.000 0.505 393 E N 0.189 120.258 120.200 -0.218 0.000 2.160 393 E HA -0.246 4.102 4.350 -0.002 0.000 0.195 393 E C 2.001 178.419 176.600 -0.303 0.000 0.991 393 E CA 1.837 58.060 56.400 -0.294 0.000 0.810 393 E CB -0.163 29.502 29.700 -0.058 0.000 0.742 393 E HN 0.726 nan 8.360 nan 0.000 0.466 394 K N -0.233 119.988 120.400 -0.297 0.000 2.244 394 K HA 0.227 4.546 4.320 -0.002 0.000 0.200 394 K C 2.097 178.463 176.600 -0.391 0.000 1.052 394 K CA 0.764 56.874 56.287 -0.296 0.000 0.980 394 K CB 0.129 32.480 32.500 -0.248 0.000 0.838 394 K HN 0.018 nan 8.250 nan 0.000 0.481 395 A N 1.071 123.518 122.820 -0.622 0.000 1.975 395 A HA 0.309 4.627 4.320 -0.002 0.000 0.215 395 A C 1.800 179.147 177.584 -0.395 0.000 1.170 395 A CA 0.983 52.595 52.037 -0.709 0.000 0.656 395 A CB -0.498 17.579 19.000 -1.540 0.000 0.821 395 A HN 0.638 nan 8.150 nan 0.000 0.449 396 G N -2.284 106.300 108.800 -0.360 0.000 2.163 396 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.213 396 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.213 396 G C 0.055 175.200 174.900 0.409 0.000 0.991 396 G CA 0.235 45.311 45.100 -0.041 0.000 0.653 396 G HN 1.701 nan 8.290 nan 0.000 0.518 397 F N -1.698 118.451 119.950 0.331 0.000 2.770 397 F HA 0.702 5.227 4.527 -0.003 0.000 0.313 397 F C -0.926 175.228 175.800 0.590 0.000 1.154 397 F CA -2.530 55.758 58.000 0.479 0.000 0.923 397 F CB 0.371 39.542 39.000 0.285 0.000 1.301 397 F HN 0.514 nan 8.300 nan 0.000 0.449 398 Y N 0.404 121.163 120.300 0.765 0.000 2.485 398 Y HA 0.832 5.380 4.550 -0.003 0.000 0.345 398 Y C -0.762 175.484 175.900 0.576 0.000 0.998 398 Y CA -2.229 56.190 58.100 0.532 0.000 1.059 398 Y CB 1.087 39.733 38.460 0.311 0.000 1.234 398 Y HN 0.667 nan 8.280 nan 0.000 0.461 399 I N 2.728 123.614 120.570 0.527 0.000 2.416 399 I HA 0.146 4.314 4.170 -0.002 0.000 0.288 399 I C 0.398 176.727 176.117 0.353 0.000 1.051 399 I CA 0.126 61.676 61.300 0.418 0.000 1.375 399 I CB 1.444 39.577 38.000 0.221 0.000 1.407 399 I HN 0.851 nan 8.210 nan 0.000 0.516 400 S N 2.839 118.733 115.700 0.323 0.000 2.441 400 S HA 0.005 4.473 4.470 -0.002 0.000 0.224 400 S C 0.676 175.377 174.600 0.168 0.000 1.043 400 S CA 0.185 58.527 58.200 0.236 0.000 0.948 400 S CB 0.260 63.572 63.200 0.186 0.000 0.810 400 S HN 0.699 nan 8.310 nan 0.000 0.504 401 S N 0.373 116.180 115.700 0.179 0.000 2.736 401 S HA 0.549 5.018 4.470 -0.002 0.000 0.285 401 S C 0.166 174.868 174.600 0.170 0.000 1.163 401 S CA -0.583 57.708 58.200 0.150 0.000 1.025 401 S CB 1.251 64.530 63.200 0.131 0.000 1.030 401 S HN 0.280 nan 8.310 nan 0.000 0.486 402 G N 2.592 111.478 108.800 0.142 0.000 3.314 402 G HA2 0.241 4.200 3.960 -0.002 0.000 0.238 402 G HA3 0.241 4.200 3.960 -0.002 0.000 0.238 402 G C 0.487 175.467 174.900 0.133 0.000 1.184 402 G CA 0.087 45.267 45.100 0.133 0.000 0.806 402 G HN 0.891 nan 8.290 nan 0.000 0.536 403 S N -0.637 115.144 115.700 0.136 0.000 2.617 403 S HA 0.581 5.049 4.470 -0.002 0.000 0.269 403 S C -0.898 173.763 174.600 0.102 0.000 1.292 403 S CA -0.779 57.483 58.200 0.105 0.000 1.010 403 S CB 1.678 64.912 63.200 0.058 0.000 0.944 403 S HN 0.287 nan 8.310 nan 0.000 0.536 404 Y N 1.499 121.741 120.300 -0.096 0.000 2.327 404 Y HA 0.472 5.021 4.550 -0.002 0.000 0.325 404 Y C -0.227 175.573 175.900 -0.166 0.000 0.999 404 Y CA -1.342 56.686 58.100 -0.120 0.000 1.195 404 Y CB 1.483 39.883 38.460 -0.100 0.000 1.132 404 Y HN 0.705 nan 8.280 nan 0.000 0.455 405 V N 4.907 124.393 119.914 -0.714 0.000 3.023 405 V HA 0.299 4.418 4.120 -0.002 0.000 0.384 405 V C 0.334 176.106 176.094 -0.537 0.000 1.289 405 V CA -0.205 61.761 62.300 -0.555 0.000 1.383 405 V CB -0.947 30.695 31.823 -0.301 0.000 1.388 405 V HN 0.956 nan 8.190 nan 0.000 0.551 406 L N -1.246 119.282 121.223 -1.157 0.000 3.717 406 L HA -0.188 4.151 4.340 -0.002 0.000 0.411 406 L C 0.894 177.699 176.870 -0.107 0.000 1.233 406 L CA 0.548 55.044 54.840 -0.573 0.000 0.917 406 L CB -1.630 40.337 42.059 -0.154 0.000 1.902 406 L HN 0.584 nan 8.230 nan 0.000 0.894 407 R N 1.486 121.750 120.500 -0.393 0.000 2.582 407 R HA 0.229 4.568 4.340 -0.002 0.000 0.271 407 R C -1.204 175.220 176.300 0.206 0.000 1.078 407 R CA -0.879 55.125 56.100 -0.160 0.000 1.127 407 R CB 0.632 30.691 30.300 -0.402 0.000 1.038 407 R HN 0.008 nan 8.270 nan 0.000 0.500 408 P HA 0.135 nan 4.420 nan 0.000 0.281 408 P C -0.168 177.292 177.300 0.266 0.000 1.291 408 P CA 0.231 63.518 63.100 0.311 0.000 0.906 408 P CB 0.646 32.531 31.700 0.308 0.000 1.388 409 E N 0.500 120.880 120.200 0.300 0.000 2.114 409 E HA -0.140 4.209 4.350 -0.002 0.000 0.199 409 E C 2.020 178.580 176.600 -0.066 0.000 1.008 409 E CA 1.401 57.902 56.400 0.169 0.000 0.810 409 E CB -1.250 28.600 29.700 0.250 0.000 0.739 409 E HN 0.056 nan 8.360 nan 0.000 0.456 410 V N 0.538 120.309 119.914 -0.239 0.000 2.379 410 V HA -0.188 3.930 4.120 -0.002 0.000 0.245 410 V C 2.126 177.652 176.094 -0.946 0.000 1.044 410 V CA 1.422 63.281 62.300 -0.736 0.000 1.036 410 V CB -0.342 30.810 31.823 -1.119 0.000 0.664 410 V HN 0.262 nan 8.190 nan 0.000 0.453 411 I N 0.084 120.389 120.570 -0.442 0.000 2.394 411 I HA -0.221 3.948 4.170 -0.002 0.000 0.251 411 I C 2.580 178.636 176.117 -0.101 0.000 1.136 411 I CA 1.608 62.813 61.300 -0.158 0.000 1.425 411 I CB -0.270 37.821 38.000 0.152 0.000 1.079 411 I HN 0.446 nan 8.210 nan 0.000 0.425 412 E N 0.979 121.043 120.200 -0.226 0.000 2.058 412 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 412 E C 2.203 178.742 176.600 -0.101 0.000 0.997 412 E CA 1.852 57.930 56.400 -0.536 0.000 0.801 412 E CB 0.067 29.505 29.700 -0.438 0.000 0.746 412 E HN 0.338 nan 8.360 nan 0.000 0.450 413 S N -0.166 115.523 115.700 -0.018 0.000 2.402 413 S HA -0.047 4.422 4.470 -0.002 0.000 0.229 413 S C 1.576 176.319 174.600 0.238 0.000 1.021 413 S CA 0.752 59.027 58.200 0.124 0.000 0.974 413 S CB -0.322 62.880 63.200 0.003 0.000 0.800 413 S HN 0.335 nan 8.310 nan 0.000 0.484 414 F N 0.036 120.039 119.950 0.088 0.000 2.134 414 F HA -0.180 4.345 4.527 -0.002 0.000 0.299 414 F C 2.321 178.195 175.800 0.123 0.000 1.097 414 F CA 1.124 59.210 58.000 0.144 0.000 1.264 414 F CB -0.386 38.748 39.000 0.223 0.000 1.001 414 F HN 0.257 nan 8.300 nan 0.000 0.479 415 Y N 0.112 120.517 120.300 0.174 0.000 2.128 415 Y HA -0.361 4.187 4.550 -0.002 0.000 0.284 415 Y C 2.267 178.160 175.900 -0.011 0.000 1.154 415 Y CA 1.781 59.895 58.100 0.023 0.000 1.149 415 Y CB -0.869 37.488 38.460 -0.171 0.000 0.976 415 Y HN -0.014 nan 8.280 nan 0.000 0.505 416 Y N -0.190 119.999 120.300 -0.186 0.000 2.181 416 Y HA -0.219 4.330 4.550 -0.003 0.000 0.288 416 Y C 2.678 178.440 175.900 -0.230 0.000 1.146 416 Y CA 1.125 59.065 58.100 -0.267 0.000 1.164 416 Y CB -0.779 37.624 38.460 -0.095 0.000 0.982 416 Y HN 0.282 nan 8.280 nan 0.000 0.515 417 A N -0.456 122.339 122.820 -0.042 0.000 1.908 417 A HA -0.291 4.027 4.320 -0.002 0.000 0.218 417 A C 2.139 179.583 177.584 -0.234 0.000 1.181 417 A CA 2.094 53.937 52.037 -0.324 0.000 0.627 417 A CB -1.109 17.435 19.000 -0.760 0.000 0.818 417 A HN 0.653 nan 8.150 nan 0.000 0.445 418 H N -0.798 118.189 119.070 -0.138 0.000 2.389 418 H HA -0.041 4.513 4.556 -0.002 0.000 0.299 418 H C 2.061 177.315 175.328 -0.124 0.000 1.081 418 H CA 1.302 57.325 56.048 -0.042 0.000 1.345 418 H CB 0.023 29.763 29.762 -0.036 0.000 1.393 418 H HN 0.263 nan 8.280 nan 0.000 0.520 419 R N 0.393 120.676 120.500 -0.361 0.000 2.092 419 R HA -0.048 4.291 4.340 -0.002 0.000 0.231 419 R C 2.457 178.617 176.300 -0.232 0.000 1.119 419 R CA 0.758 56.633 56.100 -0.374 0.000 0.970 419 R CB -0.634 29.412 30.300 -0.423 0.000 0.864 419 R HN 0.260 nan 8.270 nan 0.000 0.440 420 V N 0.630 120.450 119.914 -0.157 0.000 2.446 420 V HA -0.129 3.989 4.120 -0.002 0.000 0.244 420 V C 2.370 178.413 176.094 -0.086 0.000 1.039 420 V CA 2.130 64.380 62.300 -0.083 0.000 1.045 420 V CB -0.462 31.341 31.823 -0.033 0.000 0.681 420 V HN 0.470 nan 8.190 nan 0.000 0.459 421 T N -3.132 111.363 114.554 -0.098 0.000 3.044 421 T HA 0.251 4.599 4.350 -0.002 0.000 0.255 421 T C 1.677 176.333 174.700 -0.073 0.000 1.073 421 T CA 1.050 63.124 62.100 -0.044 0.000 1.125 421 T CB 0.564 69.461 68.868 0.049 0.000 0.908 421 T HN 0.923 nan 8.240 nan 0.000 0.480 422 G N 1.806 110.498 108.800 -0.180 0.000 2.162 422 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.260 422 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.260 422 G C -0.005 174.831 174.900 -0.106 0.000 0.976 422 G CA 0.103 45.056 45.100 -0.245 0.000 0.655 422 G HN 0.601 nan 8.290 nan 0.000 0.533 423 K N 0.317 120.723 120.400 0.011 0.000 2.276 423 K HA 0.367 4.686 4.320 -0.002 0.000 0.283 423 K C 1.061 177.688 176.600 0.045 0.000 1.044 423 K CA -0.512 55.774 56.287 -0.003 0.000 0.944 423 K CB 1.563 34.022 32.500 -0.069 0.000 1.012 423 K HN 0.182 nan 8.250 nan 0.000 0.472 424 E N 1.967 122.129 120.200 -0.064 0.000 2.150 424 E HA -0.148 4.200 4.350 -0.002 0.000 0.193 424 E C 1.492 177.917 176.600 -0.292 0.000 0.985 424 E CA 0.637 56.973 56.400 -0.107 0.000 0.814 424 E CB -0.142 29.494 29.700 -0.107 0.000 0.752 424 E HN 0.598 nan 8.360 nan 0.000 0.466 425 I N -0.070 120.190 120.570 -0.517 0.000 2.194 425 I HA -0.314 3.854 4.170 -0.002 0.000 0.246 425 I C 1.505 176.949 176.117 -1.121 0.000 1.093 425 I CA 1.653 62.445 61.300 -0.846 0.000 1.355 425 I CB -0.334 37.005 38.000 -1.101 0.000 1.046 425 I HN 0.220 nan 8.210 nan 0.000 0.413 426 Y N -0.014 119.889 120.300 -0.663 0.000 2.293 426 Y HA -0.192 4.357 4.550 -0.003 0.000 0.291 426 Y C 2.724 178.455 175.900 -0.282 0.000 1.137 426 Y CA 1.382 59.145 58.100 -0.560 0.000 1.202 426 Y CB -0.515 37.788 38.460 -0.261 0.000 0.990 426 Y HN 0.169 nan 8.280 nan 0.000 0.537 427 R N 0.724 121.106 120.500 -0.197 0.000 2.092 427 R HA -0.141 4.197 4.340 -0.002 0.000 0.231 427 R C 1.432 177.723 176.300 -0.014 0.000 1.119 427 R CA 1.877 57.805 56.100 -0.287 0.000 0.970 427 R CB -0.192 29.724 30.300 -0.639 0.000 0.864 427 R HN 0.169 nan 8.270 nan 0.000 0.440 428 D N -0.394 119.988 120.400 -0.030 0.000 2.144 428 D HA -0.173 4.466 4.640 -0.002 0.000 0.200 428 D C 1.441 177.958 176.300 0.363 0.000 0.978 428 D CA 0.897 55.003 54.000 0.176 0.000 0.833 428 D CB -0.246 40.591 40.800 0.061 0.000 0.961 428 D HN 0.334 nan 8.370 nan 0.000 0.470 429 W N 1.070 122.350 121.300 -0.033 0.000 2.374 429 W HA -0.056 4.602 4.660 -0.002 0.000 0.288 429 W C 2.316 178.935 176.519 0.167 0.000 1.218 429 W CA 0.068 57.337 57.345 -0.126 0.000 1.245 429 W CB -1.155 27.856 29.460 -0.749 0.000 1.126 429 W HN -0.141 nan 8.180 nan 0.000 0.545 430 V N -0.306 119.909 119.914 0.502 0.000 2.307 430 V HA -0.298 3.820 4.120 -0.002 0.000 0.245 430 V C 2.123 178.574 176.094 0.595 0.000 1.045 430 V CA 1.950 64.605 62.300 0.592 0.000 1.024 430 V CB -1.102 30.998 31.823 0.463 0.000 0.651 430 V HN 0.318 nan 8.190 nan 0.000 0.449 431 W N 1.337 122.889 121.300 0.421 0.000 2.355 431 W HA -0.228 4.431 4.660 -0.002 0.000 0.309 431 W C 2.256 178.980 176.519 0.340 0.000 1.206 431 W CA 2.075 59.651 57.345 0.384 0.000 1.284 431 W CB -0.418 29.223 29.460 0.302 0.000 1.145 431 W HN 0.387 nan 8.180 nan 0.000 0.502 432 N N 0.389 119.268 118.700 0.299 0.000 2.094 432 N HA -0.200 4.538 4.740 -0.002 0.000 0.191 432 N C 1.960 177.527 175.510 0.095 0.000 1.023 432 N CA 1.517 54.647 53.050 0.132 0.000 0.857 432 N CB -0.491 38.128 38.487 0.219 0.000 1.013 432 N HN 0.109 nan 8.380 nan 0.000 0.426 433 A N 0.884 123.854 122.820 0.249 0.000 1.898 433 A HA -0.128 4.190 4.320 -0.002 0.000 0.216 433 A C 1.950 179.626 177.584 0.153 0.000 1.181 433 A CA 0.843 53.051 52.037 0.286 0.000 0.620 433 A CB -0.803 18.467 19.000 0.449 0.000 0.819 433 A HN 0.367 nan 8.150 nan 0.000 0.442 434 F N 0.911 120.871 119.950 0.015 0.000 2.102 434 F HA -0.158 4.367 4.527 -0.002 0.000 0.298 434 F C 2.195 177.855 175.800 -0.234 0.000 1.105 434 F CA 1.950 59.898 58.000 -0.086 0.000 1.239 434 F CB -0.400 38.553 39.000 -0.078 0.000 0.991 434 F HN 0.022 nan 8.300 nan 0.000 0.474 435 V N 0.584 120.181 119.914 -0.529 0.000 2.343 435 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 435 V C 2.763 178.646 176.094 -0.351 0.000 1.051 435 V CA 1.783 63.741 62.300 -0.570 0.000 1.036 435 V CB -1.601 29.904 31.823 -0.531 0.000 0.654 435 V HN 0.495 nan 8.190 nan 0.000 0.451 436 A N -0.212 122.471 122.820 -0.229 0.000 1.933 436 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 436 A C 2.175 179.653 177.584 -0.177 0.000 1.175 436 A CA 1.823 53.763 52.037 -0.161 0.000 0.628 436 A CB -0.495 18.437 19.000 -0.114 0.000 0.814 436 A HN 0.515 nan 8.150 nan 0.000 0.444 437 I N -0.389 120.056 120.570 -0.208 0.000 2.252 437 I HA -0.228 3.940 4.170 -0.002 0.000 0.245 437 I C 2.389 178.437 176.117 -0.114 0.000 1.102 437 I CA 1.629 62.838 61.300 -0.151 0.000 1.385 437 I CB -0.365 37.565 38.000 -0.118 0.000 1.064 437 I HN 0.436 nan 8.210 nan 0.000 0.414 438 N N 0.108 118.621 118.700 -0.311 0.000 2.223 438 N HA -0.209 4.529 4.740 -0.002 0.000 0.185 438 N C 1.912 177.382 175.510 -0.066 0.000 1.016 438 N CA 1.617 54.574 53.050 -0.155 0.000 0.863 438 N CB -0.005 38.183 38.487 -0.499 0.000 0.983 438 N HN 0.160 nan 8.380 nan 0.000 0.429 439 S N -1.900 113.726 115.700 -0.124 0.000 2.395 439 S HA -0.054 4.414 4.470 -0.002 0.000 0.225 439 S C 1.831 176.407 174.600 -0.040 0.000 1.027 439 S CA 1.609 59.761 58.200 -0.079 0.000 0.965 439 S CB -0.621 62.525 63.200 -0.090 0.000 0.812 439 S HN 0.600 nan 8.310 nan 0.000 0.482 440 T N -2.057 112.480 114.554 -0.028 0.000 3.014 440 T HA 0.134 4.483 4.350 -0.002 0.000 0.250 440 T C 1.600 176.330 174.700 0.049 0.000 1.060 440 T CA 0.771 62.871 62.100 -0.000 0.000 1.040 440 T CB -0.424 68.434 68.868 -0.016 0.000 0.971 440 T HN 0.466 nan 8.240 nan 0.000 0.497 441 C N 0.958 120.320 119.300 0.104 0.000 2.865 441 C HA 0.473 4.932 4.460 -0.002 0.000 0.280 441 C C 1.325 176.418 174.990 0.171 0.000 1.255 441 C CA -0.844 58.285 59.018 0.185 0.000 1.705 441 C CB -1.128 26.788 27.740 0.292 0.000 2.080 441 C HN 0.543 nan 8.230 nan 0.000 0.591 442 R N 2.219 122.774 120.500 0.091 0.000 2.570 442 R HA 0.287 4.626 4.340 -0.002 0.000 0.277 442 R C 0.389 176.598 176.300 -0.152 0.000 1.039 442 R CA 0.967 56.941 56.100 -0.210 0.000 1.065 442 R CB 0.529 30.667 30.300 -0.270 0.000 0.964 442 R HN 0.580 nan 8.270 nan 0.000 0.428 443 T N -0.815 113.640 114.554 -0.165 0.000 2.858 443 T HA 0.203 4.552 4.350 -0.002 0.000 0.285 443 T C 0.561 175.267 174.700 0.010 0.000 1.052 443 T CA -0.909 61.153 62.100 -0.064 0.000 1.009 443 T CB 1.382 70.219 68.868 -0.052 0.000 1.241 443 T HN 0.486 nan 8.240 nan 0.000 0.542 444 D N 0.621 121.033 120.400 0.019 0.000 2.182 444 D HA -0.087 4.552 4.640 -0.002 0.000 0.201 444 D C 2.117 178.476 176.300 0.099 0.000 0.986 444 D CA 1.980 56.030 54.000 0.085 0.000 0.847 444 D CB -0.054 40.773 40.800 0.044 0.000 0.942 444 D HN 0.672 nan 8.370 nan 0.000 0.467 445 S N -1.327 114.366 115.700 -0.012 0.000 2.497 445 S HA 0.365 4.833 4.470 -0.002 0.000 0.221 445 S C 1.103 175.532 174.600 -0.285 0.000 1.037 445 S CA 0.483 58.636 58.200 -0.078 0.000 0.920 445 S CB 1.561 64.777 63.200 0.027 0.000 0.800 445 S HN 0.291 nan 8.310 nan 0.000 0.505 446 G N 0.313 108.976 108.800 -0.228 0.000 2.818 446 G HA2 0.523 4.481 3.960 -0.002 0.000 0.109 446 G HA3 0.523 4.481 3.960 -0.002 0.000 0.109 446 G C -1.809 172.819 174.900 -0.454 0.000 1.206 446 G CA -0.729 44.203 45.100 -0.281 0.000 1.243 446 G HN 0.231 nan 8.290 nan 0.000 0.609 447 F N 0.866 120.825 119.950 0.015 0.000 2.565 447 F HA 0.814 5.339 4.527 -0.002 0.000 0.313 447 F C 0.419 176.206 175.800 -0.023 0.000 1.091 447 F CA -0.448 57.558 58.000 0.009 0.000 0.915 447 F CB 2.655 41.646 39.000 -0.014 0.000 1.208 447 F HN 0.661 nan 8.300 nan 0.000 0.453 448 A N 1.309 124.226 122.820 0.161 0.000 2.380 448 A HA 0.898 5.217 4.320 -0.002 0.000 0.315 448 A C -0.729 176.901 177.584 0.077 0.000 1.101 448 A CA -0.670 51.420 52.037 0.089 0.000 0.771 448 A CB 1.053 20.097 19.000 0.075 0.000 1.287 448 A HN 1.020 nan 8.150 nan 0.000 0.436 449 A N 0.385 123.203 122.820 -0.003 0.000 2.406 449 A HA 0.553 4.872 4.320 -0.002 0.000 0.243 449 A C -0.099 177.490 177.584 0.010 0.000 1.082 449 A CA -0.032 51.920 52.037 -0.142 0.000 0.786 449 A CB 0.190 18.936 19.000 -0.424 0.000 1.029 449 A HN 1.303 nan 8.150 nan 0.000 0.495 450 V N 1.055 120.969 119.914 -0.001 0.000 2.769 450 V HA 0.341 4.459 4.120 -0.002 0.000 0.312 450 V C 1.291 177.524 176.094 0.232 0.000 1.061 450 V CA 0.382 62.788 62.300 0.176 0.000 0.931 450 V CB 2.171 34.093 31.823 0.164 0.000 1.010 450 V HN 1.265 nan 8.190 nan 0.000 0.433 451 S N 1.602 117.532 115.700 0.383 0.000 2.414 451 S HA 0.063 4.531 4.470 -0.002 0.000 0.227 451 S C 0.466 175.186 174.600 0.200 0.000 1.022 451 S CA 0.686 59.125 58.200 0.399 0.000 0.958 451 S CB 0.124 63.474 63.200 0.251 0.000 0.797 451 S HN 0.755 nan 8.310 nan 0.000 0.493 452 D N 1.289 121.769 120.400 0.133 0.000 2.386 452 D HA 0.231 4.869 4.640 -0.002 0.000 0.247 452 D C 0.821 177.153 176.300 0.054 0.000 1.336 452 D CA -0.339 53.711 54.000 0.084 0.000 0.976 452 D CB 1.956 42.789 40.800 0.056 0.000 1.257 452 D HN 0.100 nan 8.370 nan 0.000 0.570 453 V N 1.868 121.810 119.914 0.047 0.000 3.241 453 V HA 0.016 4.134 4.120 -0.002 0.000 0.269 453 V C 1.013 177.099 176.094 -0.012 0.000 1.151 453 V CA 1.010 63.310 62.300 -0.000 0.000 1.158 453 V CB -0.531 31.270 31.823 -0.038 0.000 0.764 453 V HN 0.277 nan 8.190 nan 0.000 0.508 454 N N 0.592 119.286 118.700 -0.008 0.000 2.273 454 N HA 0.263 5.002 4.740 -0.002 0.000 0.231 454 N C -0.208 175.289 175.510 -0.022 0.000 1.134 454 N CA -0.081 52.951 53.050 -0.030 0.000 0.856 454 N CB 0.078 38.502 38.487 -0.106 0.000 1.068 454 N HN 0.632 nan 8.380 nan 0.000 0.510 455 K N -0.480 119.917 120.400 -0.005 0.000 2.435 455 K HA 0.601 4.920 4.320 -0.002 0.000 0.251 455 K C -0.907 175.696 176.600 0.004 0.000 0.954 455 K CA -1.078 55.209 56.287 0.000 0.000 0.820 455 K CB 1.969 34.473 32.500 0.006 0.000 1.292 455 K HN 0.033 nan 8.250 nan 0.000 0.436 456 A N 2.375 125.198 122.820 0.004 0.000 2.567 456 A HA -0.008 4.311 4.320 -0.002 0.000 0.240 456 A C 0.276 177.863 177.584 0.006 0.000 1.053 456 A CA 0.355 52.394 52.037 0.003 0.000 0.755 456 A CB -0.395 18.607 19.000 0.003 0.000 0.978 456 A HN 0.941 nan 8.150 nan 0.000 0.507 457 N N 0.871 119.573 118.700 0.002 0.000 2.708 457 N HA -0.240 4.499 4.740 -0.002 0.000 0.251 457 N C 0.891 176.412 175.510 0.019 0.000 1.123 457 N CA 2.287 55.340 53.050 0.006 0.000 0.739 457 N CB -1.572 36.919 38.487 0.006 0.000 1.113 457 N HN 2.181 nan 8.380 nan 0.000 0.561 458 G N -1.537 107.275 108.800 0.019 0.000 2.143 458 G HA2 0.021 3.979 3.960 -0.002 0.000 0.248 458 G HA3 0.021 3.979 3.960 -0.002 0.000 0.248 458 G C 1.167 176.103 174.900 0.059 0.000 0.991 458 G CA 1.110 46.233 45.100 0.040 0.000 0.689 458 G HN 1.572 nan 8.290 nan 0.000 0.522 459 G N -1.130 107.694 108.800 0.040 0.000 2.609 459 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.288 459 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.288 459 G C 0.406 175.330 174.900 0.040 0.000 1.211 459 G CA 0.695 45.819 45.100 0.040 0.000 0.963 459 G HN 1.816 nan 8.290 nan 0.000 0.541 460 S N 0.863 116.595 115.700 0.054 0.000 2.532 460 S HA 0.637 5.106 4.470 -0.002 0.000 0.301 460 S C -0.189 174.467 174.600 0.094 0.000 1.083 460 S CA -0.632 57.590 58.200 0.036 0.000 1.025 460 S CB 1.888 65.077 63.200 -0.018 0.000 1.056 460 S HN 0.637 nan 8.310 nan 0.000 0.494 461 K N 1.430 121.876 120.400 0.078 0.000 2.143 461 K HA 0.374 4.693 4.320 -0.002 0.000 0.272 461 K C -1.263 175.426 176.600 0.149 0.000 1.001 461 K CA -0.364 56.009 56.287 0.142 0.000 0.915 461 K CB 0.606 33.156 32.500 0.084 0.000 1.047 461 K HN 0.468 nan 8.250 nan 0.000 0.458 462 Y N 0.708 121.007 120.300 -0.001 0.000 2.301 462 Y HA 0.017 4.565 4.550 -0.002 0.000 0.325 462 Y C 0.656 176.542 175.900 -0.022 0.000 1.203 462 Y CA -0.668 57.426 58.100 -0.011 0.000 1.255 462 Y CB 0.754 39.208 38.460 -0.010 0.000 1.232 462 Y HN 0.544 nan 8.280 nan 0.000 0.501 463 D N 2.600 123.065 120.400 0.109 0.000 2.845 463 D HA 0.034 4.673 4.640 -0.002 0.000 0.235 463 D C -0.786 175.544 176.300 0.050 0.000 1.158 463 D CA 0.224 54.248 54.000 0.040 0.000 0.990 463 D CB -0.646 40.147 40.800 -0.012 0.000 1.094 463 D HN 0.525 nan 8.370 nan 0.000 0.486 464 N N 1.631 120.369 118.700 0.065 0.000 2.369 464 N HA 0.127 4.865 4.740 -0.002 0.000 0.287 464 N C -1.814 173.673 175.510 -0.039 0.000 1.067 464 N CA -0.399 52.661 53.050 0.017 0.000 0.888 464 N CB 1.541 40.051 38.487 0.039 0.000 1.616 464 N HN 0.146 nan 8.380 nan 0.000 0.482 465 Q N 3.117 122.873 119.800 -0.072 0.000 2.533 465 Q HA 0.187 4.525 4.340 -0.002 0.000 0.251 465 Q C -1.017 174.851 176.000 -0.220 0.000 0.966 465 Q CA -0.591 55.136 55.803 -0.127 0.000 0.714 465 Q CB 0.979 29.680 28.738 -0.063 0.000 1.284 465 Q HN 0.507 nan 8.270 nan 0.000 0.478 466 E N 0.901 120.848 120.200 -0.421 0.000 2.404 466 E HA -0.028 4.320 4.350 -0.002 0.000 0.261 466 E C 0.975 177.230 176.600 -0.576 0.000 1.074 466 E CA 0.577 56.581 56.400 -0.660 0.000 0.917 466 E CB 1.318 30.122 29.700 -1.493 0.000 0.965 466 E HN 0.809 nan 8.360 nan 0.000 0.433 467 S N 1.990 117.480 115.700 -0.350 0.000 2.442 467 S HA -0.203 4.266 4.470 -0.002 0.000 0.236 467 S C 1.648 176.259 174.600 0.019 0.000 1.007 467 S CA 1.183 59.349 58.200 -0.058 0.000 0.965 467 S CB -0.579 62.618 63.200 -0.004 0.000 0.773 467 S HN 0.546 nan 8.310 nan 0.000 0.504 468 F N 1.162 121.145 119.950 0.054 0.000 2.641 468 F HA 0.286 4.812 4.527 -0.002 0.000 0.298 468 F C 1.861 177.675 175.800 0.023 0.000 1.146 468 F CA -0.307 57.717 58.000 0.040 0.000 1.464 468 F CB -0.694 38.321 39.000 0.025 0.000 1.101 468 F HN 0.175 nan 8.300 nan 0.000 0.585 469 L N 0.190 121.413 121.223 -0.001 0.000 2.027 469 L HA -0.154 4.184 4.340 -0.002 0.000 0.206 469 L C 2.026 178.853 176.870 -0.072 0.000 1.074 469 L CA 2.129 56.911 54.840 -0.096 0.000 0.745 469 L CB -0.964 40.879 42.059 -0.360 0.000 0.898 469 L HN 0.192 nan 8.230 nan 0.000 0.433 470 F N 0.523 120.529 119.950 0.092 0.000 2.128 470 F HA -0.094 4.431 4.527 -0.003 0.000 0.295 470 F C 2.743 178.676 175.800 0.221 0.000 1.100 470 F CA 1.341 59.454 58.000 0.188 0.000 1.260 470 F CB -0.727 38.360 39.000 0.144 0.000 1.009 470 F HN 0.182 nan 8.300 nan 0.000 0.476 471 A N -0.183 122.839 122.820 0.337 0.000 1.898 471 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 471 A C 1.969 179.550 177.584 -0.005 0.000 1.181 471 A CA 1.938 54.064 52.037 0.148 0.000 0.620 471 A CB -0.468 18.559 19.000 0.045 0.000 0.819 471 A HN 0.457 nan 8.150 nan 0.000 0.442 472 E N -1.113 119.126 120.200 0.065 0.000 2.192 472 E HA 0.062 4.410 4.350 -0.002 0.000 0.196 472 E C 1.947 178.612 176.600 0.109 0.000 0.922 472 E CA 0.564 56.966 56.400 0.004 0.000 0.924 472 E CB -0.260 29.537 29.700 0.162 0.000 0.911 472 E HN 0.228 nan 8.360 nan 0.000 0.478 473 V N 2.183 122.220 119.914 0.204 0.000 2.282 473 V HA -0.291 3.827 4.120 -0.002 0.000 0.249 473 V C 2.407 178.618 176.094 0.194 0.000 1.057 473 V CA 1.677 64.117 62.300 0.232 0.000 1.032 473 V CB -0.407 31.531 31.823 0.193 0.000 0.645 473 V HN 0.315 nan 8.190 nan 0.000 0.447 474 M N -0.593 119.101 119.600 0.156 0.000 2.200 474 M HA -0.110 4.369 4.480 -0.002 0.000 0.265 474 M C 2.154 178.499 176.300 0.075 0.000 1.066 474 M CA 1.608 57.010 55.300 0.170 0.000 1.127 474 M CB -1.080 31.722 32.600 0.337 0.000 1.379 474 M HN 0.361 nan 8.290 nan 0.000 0.420 475 K N -0.134 120.253 120.400 -0.022 0.000 2.001 475 K HA -0.153 4.165 4.320 -0.002 0.000 0.208 475 K C 2.005 178.509 176.600 -0.160 0.000 1.048 475 K CA 1.453 57.650 56.287 -0.150 0.000 0.932 475 K CB -0.210 32.107 32.500 -0.306 0.000 0.715 475 K HN 0.225 nan 8.250 nan 0.000 0.437 476 Y N 0.783 121.013 120.300 -0.117 0.000 2.224 476 Y HA -0.202 4.347 4.550 -0.003 0.000 0.289 476 Y C 2.669 178.514 175.900 -0.093 0.000 1.146 476 Y CA 1.048 58.979 58.100 -0.282 0.000 1.182 476 Y CB 0.034 38.382 38.460 -0.187 0.000 0.983 476 Y HN 0.143 nan 8.280 nan 0.000 0.524 477 S N -0.791 115.022 115.700 0.189 0.000 2.382 477 S HA -0.229 4.240 4.470 -0.002 0.000 0.228 477 S C 1.674 176.388 174.600 0.189 0.000 1.027 477 S CA 1.369 59.680 58.200 0.185 0.000 0.991 477 S CB -0.527 62.707 63.200 0.058 0.000 0.823 477 S HN 0.529 nan 8.310 nan 0.000 0.469 478 Y N 1.856 122.153 120.300 -0.005 0.000 2.184 478 Y HA -0.022 4.526 4.550 -0.002 0.000 0.290 478 Y C 1.810 177.748 175.900 0.063 0.000 1.129 478 Y CA 0.982 59.086 58.100 0.007 0.000 1.144 478 Y CB -0.541 37.873 38.460 -0.078 0.000 0.995 478 Y HN 0.065 nan 8.280 nan 0.000 0.513 479 L N 0.776 121.988 121.223 -0.018 0.000 2.081 479 L HA -0.211 4.127 4.340 -0.002 0.000 0.212 479 L C 2.666 179.579 176.870 0.072 0.000 1.080 479 L CA 1.961 56.778 54.840 -0.039 0.000 0.754 479 L CB -1.615 40.349 42.059 -0.160 0.000 0.893 479 L HN 0.386 nan 8.230 nan 0.000 0.433 480 A N -1.581 121.289 122.820 0.084 0.000 2.070 480 A HA -0.205 4.113 4.320 -0.002 0.000 0.220 480 A C 1.718 179.064 177.584 -0.396 0.000 1.159 480 A CA 1.803 53.829 52.037 -0.018 0.000 0.656 480 A CB -0.718 18.230 19.000 -0.087 0.000 0.800 480 A HN 0.625 nan 8.150 nan 0.000 0.453 481 H N -1.149 117.864 119.070 -0.095 0.000 2.893 481 H HA 0.222 4.776 4.556 -0.003 0.000 0.270 481 H C 0.944 176.138 175.328 -0.222 0.000 1.095 481 H CA 0.327 56.279 56.048 -0.159 0.000 1.186 481 H CB 0.390 30.055 29.762 -0.161 0.000 1.562 481 H HN 0.499 nan 8.280 nan 0.000 0.536 482 S N 0.725 116.275 115.700 -0.249 0.000 2.669 482 S HA 0.250 4.719 4.470 -0.002 0.000 0.270 482 S C 0.289 174.834 174.600 -0.092 0.000 1.225 482 S CA -1.092 56.918 58.200 -0.316 0.000 0.991 482 S CB 1.675 64.435 63.200 -0.733 0.000 0.987 482 S HN 0.283 nan 8.310 nan 0.000 0.552 483 E N 0.245 120.421 120.200 -0.039 0.000 2.409 483 E HA 0.260 4.609 4.350 -0.002 0.000 0.257 483 E C -0.442 176.153 176.600 -0.008 0.000 1.150 483 E CA -0.529 55.865 56.400 -0.009 0.000 0.942 483 E CB -0.068 29.631 29.700 -0.002 0.000 0.979 483 E HN 0.569 nan 8.360 nan 0.000 0.447 484 D N -0.315 120.063 120.400 -0.037 0.000 2.399 484 D HA 0.459 5.097 4.640 -0.002 0.000 0.241 484 D C -0.869 175.317 176.300 -0.190 0.000 1.133 484 D CA 0.532 54.489 54.000 -0.071 0.000 0.890 484 D CB 0.684 41.448 40.800 -0.061 0.000 1.201 484 D HN 0.646 nan 8.370 nan 0.000 0.432 485 A N 1.372 124.005 122.820 -0.310 0.000 2.566 485 A HA 0.601 4.920 4.320 -0.002 0.000 0.290 485 A C 0.519 177.779 177.584 -0.540 0.000 1.071 485 A CA 0.007 51.662 52.037 -0.638 0.000 0.658 485 A CB 0.356 18.512 19.000 -1.407 0.000 1.285 485 A HN 0.472 nan 8.150 nan 0.000 0.427 486 A N -0.541 121.958 122.820 -0.535 0.000 1.940 486 A HA -0.061 4.257 4.320 -0.002 0.000 0.219 486 A C 1.577 179.132 177.584 -0.048 0.000 1.176 486 A CA 2.345 54.281 52.037 -0.168 0.000 0.631 486 A CB -1.062 17.935 19.000 -0.005 0.000 0.814 486 A HN 1.859 nan 8.150 nan 0.000 0.446 487 W N 0.085 121.297 121.300 -0.146 0.000 2.699 487 W HA 0.198 4.857 4.660 -0.002 0.000 0.249 487 W C 0.459 177.063 176.519 0.142 0.000 1.280 487 W CA -0.008 57.180 57.345 -0.263 0.000 1.345 487 W CB -0.522 28.673 29.460 -0.442 0.000 1.128 487 W HN 0.130 nan 8.180 nan 0.000 0.642 488 Q N 1.374 121.354 119.800 0.299 0.000 2.340 488 Q HA 0.168 4.507 4.340 -0.002 0.000 0.249 488 Q C 0.146 176.362 176.000 0.360 0.000 0.957 488 Q CA -0.303 55.735 55.803 0.391 0.000 0.882 488 Q CB 2.205 31.063 28.738 0.201 0.000 1.235 488 Q HN -0.073 nan 8.270 nan 0.000 0.439 489 V N 3.410 123.539 119.914 0.359 0.000 2.655 489 V HA -0.039 4.079 4.120 -0.002 0.000 0.300 489 V C 0.426 176.597 176.094 0.128 0.000 1.044 489 V CA 0.266 62.718 62.300 0.252 0.000 1.095 489 V CB 0.810 32.678 31.823 0.075 0.000 0.952 489 V HN 0.632 nan 8.190 nan 0.000 0.485 490 Q N 3.513 123.399 119.800 0.143 0.000 2.416 490 Q HA 0.558 4.896 4.340 -0.002 0.000 0.279 490 Q C -0.697 175.344 176.000 0.068 0.000 1.101 490 Q CA -0.913 54.937 55.803 0.077 0.000 0.830 490 Q CB 2.374 31.158 28.738 0.078 0.000 1.402 490 Q HN 0.610 nan 8.270 nan 0.000 0.445 491 K N -0.121 120.299 120.400 0.033 0.000 2.098 491 K HA 0.558 4.877 4.320 -0.002 0.000 0.244 491 K C 0.659 177.284 176.600 0.042 0.000 1.014 491 K CA 0.126 56.433 56.287 0.033 0.000 0.917 491 K CB 0.383 32.888 32.500 0.007 0.000 1.072 491 K HN 0.814 nan 8.250 nan 0.000 0.477 492 G N 0.424 109.253 108.800 0.047 0.000 2.614 492 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.303 492 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.303 492 G C 0.552 175.484 174.900 0.055 0.000 1.270 492 G CA 0.109 45.239 45.100 0.050 0.000 0.988 492 G HN 0.766 nan 8.290 nan 0.000 0.551 493 G N -0.496 108.328 108.800 0.040 0.000 3.609 493 G HA2 0.485 4.443 3.960 -0.002 0.000 0.280 493 G HA3 0.485 4.443 3.960 -0.002 0.000 0.280 493 G C 0.969 175.877 174.900 0.014 0.000 1.155 493 G CA 0.851 45.966 45.100 0.025 0.000 0.876 493 G HN 0.642 nan 8.290 nan 0.000 0.535 494 K N 0.106 120.523 120.400 0.027 0.000 2.444 494 K HA 0.056 4.375 4.320 -0.002 0.000 0.193 494 K C 0.090 176.718 176.600 0.047 0.000 1.024 494 K CA -0.241 56.062 56.287 0.026 0.000 1.077 494 K CB 0.239 32.754 32.500 0.023 0.000 0.833 494 K HN 0.232 nan 8.250 nan 0.000 0.517 495 N N 1.361 120.102 118.700 0.068 0.000 2.468 495 N HA -0.047 4.692 4.740 -0.002 0.000 0.265 495 N C 0.741 176.301 175.510 0.083 0.000 1.199 495 N CA 0.283 53.402 53.050 0.116 0.000 0.928 495 N CB 0.963 39.541 38.487 0.151 0.000 1.059 495 N HN 0.103 nan 8.380 nan 0.000 0.467 496 T N -1.296 113.337 114.554 0.132 0.000 3.023 496 T HA 0.266 4.615 4.350 -0.002 0.000 0.253 496 T C -0.079 174.588 174.700 -0.055 0.000 1.038 496 T CA 0.116 62.237 62.100 0.036 0.000 0.962 496 T CB -0.064 68.844 68.868 0.067 0.000 1.018 496 T HN 0.196 nan 8.240 nan 0.000 0.521 497 F N 0.484 120.490 119.950 0.093 0.000 2.576 497 F HA 0.718 5.243 4.527 -0.003 0.000 0.313 497 F C -0.769 175.116 175.800 0.141 0.000 1.078 497 F CA -1.302 56.754 58.000 0.094 0.000 0.921 497 F CB 2.433 41.484 39.000 0.085 0.000 1.232 497 F HN -0.113 nan 8.300 nan 0.000 0.459 498 V N 3.441 123.520 119.914 0.275 0.000 2.709 498 V HA 0.511 4.629 4.120 -0.002 0.000 0.308 498 V C -1.594 174.630 176.094 0.217 0.000 1.062 498 V CA -0.701 61.772 62.300 0.288 0.000 0.901 498 V CB 1.680 33.615 31.823 0.188 0.000 1.003 498 V HN 0.564 nan 8.190 nan 0.000 0.425 499 Y N 6.341 126.810 120.300 0.282 0.000 2.316 499 Y HA 0.354 4.903 4.550 -0.003 0.000 0.331 499 Y C 1.023 177.054 175.900 0.218 0.000 1.083 499 Y CA -0.229 58.035 58.100 0.274 0.000 1.206 499 Y CB 0.722 39.403 38.460 0.367 0.000 1.195 499 Y HN 0.826 nan 8.280 nan 0.000 0.497 500 N N 0.358 119.226 118.700 0.281 0.000 2.327 500 N HA -0.047 4.692 4.740 -0.002 0.000 0.257 500 N C 0.941 176.701 175.510 0.416 0.000 1.281 500 N CA 0.242 53.466 53.050 0.291 0.000 0.942 500 N CB 0.775 39.418 38.487 0.260 0.000 1.199 500 N HN 0.651 nan 8.380 nan 0.000 0.532 501 T N -1.209 113.636 114.554 0.484 0.000 3.098 501 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 501 T C 0.727 175.533 174.700 0.177 0.000 1.145 501 T CA 0.968 63.251 62.100 0.305 0.000 1.092 501 T CB -0.266 68.675 68.868 0.122 0.000 0.908 501 T HN 0.642 nan 8.240 nan 0.000 0.526 502 E N 0.001 120.277 120.200 0.125 0.000 2.496 502 E HA 0.566 4.914 4.350 -0.002 0.000 0.202 502 E C 0.762 177.235 176.600 -0.212 0.000 1.021 502 E CA 0.447 56.832 56.400 -0.026 0.000 1.015 502 E CB -0.386 29.291 29.700 -0.037 0.000 1.102 502 E HN 0.313 nan 8.360 nan 0.000 0.452 503 A N 0.780 123.630 122.820 0.050 0.000 2.860 503 A HA -0.210 4.109 4.320 -0.002 0.000 0.267 503 A C -0.538 177.045 177.584 -0.002 0.000 1.421 503 A CA 1.036 53.117 52.037 0.074 0.000 0.831 503 A CB -2.355 16.459 19.000 -0.311 0.000 1.041 503 A HN 0.477 nan 8.150 nan 0.000 0.623 504 H N -0.567 118.588 119.070 0.142 0.000 2.640 504 H HA 0.404 4.959 4.556 -0.003 0.000 0.297 504 H C -2.799 172.452 175.328 -0.129 0.000 1.073 504 H CA -2.037 54.011 56.048 0.001 0.000 1.305 504 H CB 0.702 30.478 29.762 0.024 0.000 1.404 504 H HN 0.248 nan 8.280 nan 0.000 0.459 505 P HA 0.046 nan 4.420 nan 0.000 0.271 505 P C -0.122 177.256 177.300 0.130 0.000 1.233 505 P CA 0.023 62.878 63.100 -0.409 0.000 0.764 505 P CB 0.581 31.913 31.700 -0.613 0.000 0.825 506 I N 1.867 122.547 120.570 0.183 0.000 2.441 506 I HA 0.214 4.383 4.170 -0.002 0.000 0.295 506 I C 0.835 176.972 176.117 0.034 0.000 0.994 506 I CA -0.663 60.735 61.300 0.164 0.000 1.144 506 I CB 1.579 39.610 38.000 0.052 0.000 1.314 506 I HN 0.242 nan 8.210 nan 0.000 0.445 507 S N 5.238 120.791 115.700 -0.245 0.000 2.549 507 S HA 0.290 4.758 4.470 -0.002 0.000 0.283 507 S C 0.226 174.677 174.600 -0.248 0.000 1.320 507 S CA -0.640 57.120 58.200 -0.732 0.000 1.058 507 S CB 0.526 63.368 63.200 -0.597 0.000 0.882 507 S HN 0.407 nan 8.310 nan 0.000 0.498 508 V N 3.305 123.025 119.914 -0.324 0.000 3.237 508 V HA 0.690 4.808 4.120 -0.002 0.000 0.305 508 V C 0.874 176.665 176.094 -0.505 0.000 1.096 508 V CA -0.537 61.565 62.300 -0.332 0.000 1.130 508 V CB -0.495 31.166 31.823 -0.268 0.000 1.048 508 V HN 1.107 nan 8.190 nan 0.000 0.484 509 A N 3.395 125.651 122.820 -0.941 0.000 2.448 509 A HA 0.623 4.941 4.320 -0.002 0.000 0.239 509 A C 0.723 178.105 177.584 -0.336 0.000 1.080 509 A CA 0.084 51.726 52.037 -0.658 0.000 0.779 509 A CB -0.176 18.370 19.000 -0.756 0.000 1.026 509 A HN 1.222 nan 8.150 nan 0.000 0.499 510 R N 0.000 120.373 120.500 -0.211 0.000 2.786 510 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 510 R CA 0.000 56.016 56.100 -0.140 0.000 0.921 510 R CB 0.000 30.215 30.300 -0.143 0.000 0.687 510 R HN 0.000 nan 8.270 nan 0.000 0.535