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 1kkt_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 0.000 174.512 174.600 -0.147 0.000 1.055 36 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 36 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 37 N N 1.143 119.784 118.700 -0.100 0.000 2.120 37 N HA -0.173 4.565 4.740 -0.002 0.000 0.188 37 N C 1.725 177.194 175.510 -0.069 0.000 1.024 37 N CA 1.391 54.399 53.050 -0.069 0.000 0.852 37 N CB -0.128 38.342 38.487 -0.028 0.000 1.003 37 N HN 0.288 nan 8.380 nan 0.000 0.424 38 Q N 1.281 121.053 119.800 -0.046 0.000 2.061 38 Q HA -0.078 4.260 4.340 -0.002 0.000 0.204 38 Q C 1.914 177.906 176.000 -0.013 0.000 0.984 38 Q CA 1.904 57.698 55.803 -0.016 0.000 0.846 38 Q CB -0.362 28.375 28.738 -0.002 0.000 0.902 38 Q HN 0.377 nan 8.270 nan 0.000 0.421 39 A N 0.251 123.044 122.820 -0.044 0.000 1.933 39 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 39 A C 1.961 179.510 177.584 -0.058 0.000 1.175 39 A CA 1.688 53.706 52.037 -0.031 0.000 0.628 39 A CB -0.407 18.566 19.000 -0.044 0.000 0.814 39 A HN 0.387 nan 8.150 nan 0.000 0.444 40 K N -0.331 119.933 120.400 -0.228 0.000 2.057 40 K HA 0.011 4.330 4.320 -0.002 0.000 0.206 40 K C 2.347 178.870 176.600 -0.127 0.000 1.050 40 K CA 0.992 57.022 56.287 -0.429 0.000 0.935 40 K CB -0.312 31.556 32.500 -1.053 0.000 0.715 40 K HN 0.418 nan 8.250 nan 0.000 0.439 41 A N 2.125 124.909 122.820 -0.059 0.000 1.908 41 A HA -0.218 4.100 4.320 -0.002 0.000 0.218 41 A C 1.646 179.368 177.584 0.231 0.000 1.181 41 A CA 1.950 54.043 52.037 0.094 0.000 0.627 41 A CB -0.465 18.548 19.000 0.021 0.000 0.818 41 A HN 0.186 nan 8.150 nan 0.000 0.445 42 D N 0.009 120.506 120.400 0.161 0.000 2.178 42 D HA -0.039 4.600 4.640 -0.002 0.000 0.201 42 D C 2.173 178.589 176.300 0.193 0.000 0.980 42 D CA 1.342 55.442 54.000 0.168 0.000 0.842 42 D CB -0.352 40.522 40.800 0.124 0.000 0.948 42 D HN 0.448 nan 8.370 nan 0.000 0.472 43 A N 0.597 123.550 122.820 0.222 0.000 1.933 43 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 43 A C 2.503 180.296 177.584 0.348 0.000 1.175 43 A CA 0.999 53.235 52.037 0.332 0.000 0.628 43 A CB -0.593 18.721 19.000 0.524 0.000 0.814 43 A HN 0.149 nan 8.150 nan 0.000 0.444 44 V N 0.087 120.111 119.914 0.182 0.000 2.427 44 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 44 V C 2.351 178.555 176.094 0.182 0.000 1.051 44 V CA 2.224 64.526 62.300 0.004 0.000 1.048 44 V CB -0.644 31.073 31.823 -0.175 0.000 0.666 44 V HN 0.549 nan 8.190 nan 0.000 0.456 45 K N -0.123 120.371 120.400 0.157 0.000 2.097 45 K HA -0.183 4.136 4.320 -0.002 0.000 0.206 45 K C 2.273 179.032 176.600 0.266 0.000 1.049 45 K CA 1.247 57.599 56.287 0.108 0.000 0.933 45 K CB -0.170 32.342 32.500 0.020 0.000 0.717 45 K HN 0.377 nan 8.250 nan 0.000 0.442 46 E N 1.390 121.758 120.200 0.279 0.000 2.047 46 E HA -0.164 4.184 4.350 -0.002 0.000 0.191 46 E C 1.928 178.772 176.600 0.407 0.000 0.987 46 E CA 1.347 57.929 56.400 0.304 0.000 0.799 46 E CB -0.028 29.827 29.700 0.258 0.000 0.752 46 E HN 0.246 nan 8.360 nan 0.000 0.449 47 A N 0.611 123.722 122.820 0.484 0.000 1.902 47 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 47 A C 2.143 180.124 177.584 0.662 0.000 1.181 47 A CA 1.404 53.823 52.037 0.636 0.000 0.623 47 A CB -0.971 18.467 19.000 0.731 0.000 0.818 47 A HN 0.433 nan 8.150 nan 0.000 0.443 48 F N 0.348 120.528 119.950 0.383 0.000 2.075 48 F HA -0.196 4.330 4.527 -0.002 0.000 0.297 48 F C 2.471 178.541 175.800 0.450 0.000 1.113 48 F CA 2.349 60.570 58.000 0.368 0.000 1.218 48 F CB -0.380 38.740 39.000 0.200 0.000 0.984 48 F HN 0.283 nan 8.300 nan 0.000 0.472 49 Q N -0.058 120.076 119.800 0.557 0.000 2.112 49 Q HA -0.298 4.041 4.340 -0.002 0.000 0.206 49 Q C 2.130 178.343 176.000 0.356 0.000 0.987 49 Q CA 2.322 58.382 55.803 0.428 0.000 0.858 49 Q CB -0.756 28.189 28.738 0.345 0.000 0.905 49 Q HN 0.701 nan 8.270 nan 0.000 0.420 50 H N -0.679 118.556 119.070 0.276 0.000 2.265 50 H HA -0.106 4.449 4.556 -0.002 0.000 0.295 50 H C 1.632 177.067 175.328 0.179 0.000 1.084 50 H CA 2.633 58.796 56.048 0.191 0.000 1.261 50 H CB -0.519 29.340 29.762 0.162 0.000 1.360 50 H HN 0.297 nan 8.280 nan 0.000 0.487 51 A N 0.936 123.846 122.820 0.149 0.000 1.933 51 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 51 A C 2.512 180.272 177.584 0.294 0.000 1.175 51 A CA 1.310 53.414 52.037 0.111 0.000 0.628 51 A CB -1.491 17.614 19.000 0.176 0.000 0.814 51 A HN 0.827 nan 8.150 nan 0.000 0.444 52 W N 1.148 122.540 121.300 0.153 0.000 2.358 52 W HA -0.176 4.483 4.660 -0.002 0.000 0.303 52 W C 1.733 178.275 176.519 0.037 0.000 1.208 52 W CA 1.727 59.091 57.345 0.033 0.000 1.274 52 W CB -0.468 28.877 29.460 -0.191 0.000 1.138 52 W HN 0.549 nan 8.180 nan 0.000 0.515 53 N N -0.355 118.359 118.700 0.023 0.000 2.084 53 N HA -0.145 4.594 4.740 -0.002 0.000 0.190 53 N C 2.046 177.440 175.510 -0.194 0.000 1.030 53 N CA 1.435 54.429 53.050 -0.094 0.000 0.849 53 N CB -0.858 37.630 38.487 0.002 0.000 1.012 53 N HN 0.124 nan 8.380 nan 0.000 0.423 54 G N 0.180 108.894 108.800 -0.143 0.000 2.422 54 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.218 54 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.218 54 G C 1.300 176.211 174.900 0.019 0.000 1.146 54 G CA 0.511 45.578 45.100 -0.055 0.000 0.769 54 G HN 0.341 nan 8.290 nan 0.000 0.547 55 Y N 0.842 121.048 120.300 -0.157 0.000 2.163 55 Y HA -0.066 4.483 4.550 -0.003 0.000 0.288 55 Y C 2.625 178.344 175.900 -0.302 0.000 1.136 55 Y CA 1.988 59.982 58.100 -0.177 0.000 1.147 55 Y CB -0.333 37.983 38.460 -0.242 0.000 0.987 55 Y HN 0.215 nan 8.280 nan 0.000 0.509 56 M N 0.921 120.063 119.600 -0.762 0.000 2.159 56 M HA -0.119 4.360 4.480 -0.002 0.000 0.263 56 M C 2.201 178.214 176.300 -0.478 0.000 1.063 56 M CA 2.021 56.840 55.300 -0.803 0.000 1.110 56 M CB -0.547 31.558 32.600 -0.827 0.000 1.374 56 M HN 0.228 nan 8.290 nan 0.000 0.411 57 K N -1.263 118.877 120.400 -0.433 0.000 2.057 57 K HA -0.169 4.149 4.320 -0.002 0.000 0.206 57 K C 1.009 177.286 176.600 -0.537 0.000 1.050 57 K CA 1.873 57.848 56.287 -0.520 0.000 0.935 57 K CB -0.136 31.942 32.500 -0.704 0.000 0.715 57 K HN 0.543 nan 8.250 nan 0.000 0.439 58 Y N -2.215 118.019 120.300 -0.109 0.000 2.430 58 Y HA 0.359 4.908 4.550 -0.002 0.000 0.254 58 Y C 1.478 177.379 175.900 0.002 0.000 1.088 58 Y CA -0.004 58.070 58.100 -0.042 0.000 1.267 58 Y CB 1.050 39.494 38.460 -0.027 0.000 1.204 58 Y HN 0.137 nan 8.280 nan 0.000 0.515 59 A N -0.793 122.058 122.820 0.051 0.000 2.048 59 A HA 0.160 4.479 4.320 -0.002 0.000 0.197 59 A C 0.050 177.564 177.584 -0.117 0.000 1.486 59 A CA -0.390 51.694 52.037 0.078 0.000 1.029 59 A CB -0.484 18.676 19.000 0.266 0.000 1.101 59 A HN 0.198 nan 8.150 nan 0.000 0.470 60 F N 2.970 122.456 119.950 -0.774 0.000 2.623 60 F HA 0.197 4.722 4.527 -0.002 0.000 0.386 60 F C -1.173 174.409 175.800 -0.363 0.000 1.068 60 F CA -0.645 56.880 58.000 -0.791 0.000 1.265 60 F CB 0.979 39.445 39.000 -0.891 0.000 1.026 60 F HN 0.084 nan 8.300 nan 0.000 0.568 61 P HA 0.026 nan 4.420 nan 0.000 0.258 61 P C -0.258 176.681 177.300 -0.603 0.000 1.416 61 P CA 0.136 62.446 63.100 -1.317 0.000 0.927 61 P CB -0.099 30.799 31.700 -1.336 0.000 1.444 62 H N 0.901 119.799 119.070 -0.287 0.000 2.801 62 H HA -0.001 4.554 4.556 -0.003 0.000 0.377 62 H C 1.072 176.451 175.328 0.086 0.000 1.304 62 H CA 0.353 56.342 56.048 -0.098 0.000 1.451 62 H CB 0.830 30.534 29.762 -0.098 0.000 1.474 62 H HN 0.020 nan 8.280 nan 0.000 0.620 63 D N 0.248 120.782 120.400 0.224 0.000 2.117 63 D HA -0.107 4.532 4.640 -0.002 0.000 0.197 63 D C 0.935 177.340 176.300 0.175 0.000 0.987 63 D CA 1.529 55.646 54.000 0.196 0.000 0.829 63 D CB 0.426 41.318 40.800 0.153 0.000 0.961 63 D HN 0.628 nan 8.370 nan 0.000 0.460 64 E N -0.289 120.044 120.200 0.222 0.000 2.430 64 E HA 0.304 4.653 4.350 -0.002 0.000 0.279 64 E C -1.155 175.603 176.600 0.264 0.000 1.003 64 E CA -0.936 55.568 56.400 0.173 0.000 0.801 64 E CB 1.660 31.384 29.700 0.040 0.000 1.313 64 E HN -0.038 nan 8.360 nan 0.000 0.459 65 L N 1.179 122.554 121.223 0.253 0.000 2.350 65 L HA 0.435 4.773 4.340 -0.002 0.000 0.275 65 L C -0.187 176.736 176.870 0.088 0.000 1.099 65 L CA 0.191 55.172 54.840 0.234 0.000 0.808 65 L CB 1.316 43.539 42.059 0.275 0.000 1.149 65 L HN 0.681 nan 8.230 nan 0.000 0.442 66 T N 2.893 117.464 114.554 0.029 0.000 2.853 66 T HA 0.395 4.744 4.350 -0.002 0.000 0.317 66 T C -1.733 172.937 174.700 -0.049 0.000 1.059 66 T CA -1.606 60.480 62.100 -0.025 0.000 0.954 66 T CB 0.802 69.628 68.868 -0.070 0.000 0.994 66 T HN 0.625 nan 8.240 nan 0.000 0.479 67 P HA -0.087 nan 4.420 nan 0.000 0.223 67 P C 1.190 178.449 177.300 -0.068 0.000 1.144 67 P CA 0.457 63.532 63.100 -0.043 0.000 0.783 67 P CB 0.204 31.896 31.700 -0.013 0.000 0.771 68 V N 0.542 120.417 119.914 -0.065 0.000 2.672 68 V HA -0.046 4.073 4.120 -0.002 0.000 0.242 68 V C 2.572 178.597 176.094 -0.115 0.000 1.059 68 V CA 1.939 64.197 62.300 -0.071 0.000 1.081 68 V CB -0.984 30.816 31.823 -0.039 0.000 0.752 68 V HN 0.251 nan 8.190 nan 0.000 0.472 69 S N -0.786 114.835 115.700 -0.132 0.000 2.575 69 S HA 0.040 4.509 4.470 -0.002 0.000 0.215 69 S C 0.654 175.096 174.600 -0.263 0.000 0.966 69 S CA -0.030 58.070 58.200 -0.166 0.000 0.911 69 S CB -0.394 62.721 63.200 -0.141 0.000 0.780 69 S HN 0.577 nan 8.310 nan 0.000 0.514 70 N N 1.716 120.221 118.700 -0.324 0.000 2.696 70 N HA -0.103 4.635 4.740 -0.002 0.000 0.256 70 N C 0.145 175.396 175.510 -0.433 0.000 1.031 70 N CA 1.006 53.699 53.050 -0.595 0.000 0.730 70 N CB -1.504 36.289 38.487 -1.158 0.000 0.894 70 N HN 0.729 nan 8.380 nan 0.000 0.544 71 G N -0.850 107.814 108.800 -0.228 0.000 3.257 71 G HA2 0.717 4.675 3.960 -0.002 0.000 0.205 71 G HA3 0.717 4.675 3.960 -0.002 0.000 0.205 71 G C -0.576 174.258 174.900 -0.110 0.000 1.234 71 G CA -0.290 44.681 45.100 -0.215 0.000 0.918 71 G HN 0.570 nan 8.290 nan 0.000 0.602 72 H N -2.351 116.655 119.070 -0.106 0.000 2.980 72 H HA 0.854 5.409 4.556 -0.003 0.000 0.367 72 H C -0.578 174.672 175.328 -0.130 0.000 1.206 72 H CA -0.673 55.306 56.048 -0.115 0.000 1.126 72 H CB 1.522 31.109 29.762 -0.292 0.000 1.838 72 H HN 0.849 nan 8.280 nan 0.000 0.552 73 A N 0.717 123.615 122.820 0.131 0.000 2.566 73 A HA 0.570 4.888 4.320 -0.002 0.000 0.292 73 A C -1.425 176.246 177.584 0.146 0.000 1.112 73 A CA -0.816 51.278 52.037 0.095 0.000 0.707 73 A CB 1.467 20.490 19.000 0.037 0.000 1.302 73 A HN 0.813 nan 8.150 nan 0.000 0.409 74 D N 1.711 122.177 120.400 0.111 0.000 2.513 74 D HA 0.197 4.836 4.640 -0.002 0.000 0.295 74 D C 0.725 177.052 176.300 0.045 0.000 1.202 74 D CA 0.410 54.468 54.000 0.096 0.000 0.849 74 D CB 1.047 41.906 40.800 0.098 0.000 1.116 74 D HN 0.532 nan 8.370 nan 0.000 0.502 75 S N 0.198 115.929 115.700 0.051 0.000 2.593 75 S HA 0.040 4.509 4.470 -0.002 0.000 0.217 75 S C 1.038 175.672 174.600 0.056 0.000 0.966 75 S CA -0.015 58.210 58.200 0.042 0.000 0.914 75 S CB 0.399 63.623 63.200 0.040 0.000 0.776 75 S HN 0.145 nan 8.310 nan 0.000 0.523 76 R N 1.330 121.872 120.500 0.070 0.000 2.989 76 R HA 0.329 4.668 4.340 -0.002 0.000 0.340 76 R C -0.591 175.698 176.300 -0.018 0.000 1.205 76 R CA -0.020 56.164 56.100 0.140 0.000 1.235 76 R CB -0.689 29.771 30.300 0.266 0.000 1.394 76 R HN 0.452 nan 8.270 nan 0.000 0.598 77 N N 0.095 118.667 118.700 -0.214 0.000 2.815 77 N HA -0.245 4.494 4.740 -0.002 0.000 0.247 77 N C 0.766 175.785 175.510 -0.819 0.000 1.030 77 N CA 1.194 53.876 53.050 -0.614 0.000 0.881 77 N CB -0.760 37.158 38.487 -0.948 0.000 1.134 77 N HN 0.684 nan 8.380 nan 0.000 0.582 78 G N -1.625 106.932 108.800 -0.405 0.000 2.143 78 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.248 78 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.248 78 G C 0.338 175.154 174.900 -0.140 0.000 0.991 78 G CA 0.498 45.454 45.100 -0.240 0.000 0.689 78 G HN 0.586 nan 8.290 nan 0.000 0.522 79 W N -0.136 121.191 121.300 0.045 0.000 3.388 79 W HA 0.515 5.174 4.660 -0.002 0.000 0.324 79 W C 1.435 178.106 176.519 0.253 0.000 1.250 79 W CA -0.429 56.903 57.345 -0.022 0.000 1.809 79 W CB -0.204 29.063 29.460 -0.322 0.000 1.083 79 W HN 1.254 nan 8.180 nan 0.000 0.685 80 G N 0.841 109.875 108.800 0.391 0.000 2.452 80 G HA2 -0.085 3.873 3.960 -0.002 0.000 0.275 80 G HA3 -0.085 3.873 3.960 -0.002 0.000 0.275 80 G C 1.038 176.174 174.900 0.394 0.000 1.131 80 G CA -0.141 45.118 45.100 0.264 0.000 1.031 80 G HN 0.537 nan 8.290 nan 0.000 0.511 81 A N 0.206 123.246 122.820 0.367 0.000 1.917 81 A HA 0.061 4.380 4.320 -0.002 0.000 0.219 81 A C 2.711 180.294 177.584 -0.002 0.000 1.182 81 A CA 2.768 54.838 52.037 0.055 0.000 0.633 81 A CB -0.556 18.436 19.000 -0.014 0.000 0.819 81 A HN 1.254 nan 8.150 nan 0.000 0.448 82 S N -0.482 115.194 115.700 -0.040 0.000 2.423 82 S HA 0.038 4.506 4.470 -0.002 0.000 0.231 82 S C 2.182 176.687 174.600 -0.159 0.000 1.014 82 S CA 1.019 59.099 58.200 -0.199 0.000 0.965 82 S CB -0.344 62.452 63.200 -0.673 0.000 0.785 82 S HN 0.795 nan 8.310 nan 0.000 0.495 83 A N 1.010 123.897 122.820 0.111 0.000 1.872 83 A HA 0.023 4.341 4.320 -0.002 0.000 0.214 83 A C 2.299 180.048 177.584 0.274 0.000 1.187 83 A CA 1.211 53.492 52.037 0.407 0.000 0.614 83 A CB -0.781 18.521 19.000 0.505 0.000 0.826 83 A HN 0.335 nan 8.150 nan 0.000 0.442 84 V N 0.470 120.528 119.914 0.240 0.000 2.358 84 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 84 V C 2.212 178.357 176.094 0.084 0.000 1.047 84 V CA 2.296 64.705 62.300 0.183 0.000 1.035 84 V CB -0.772 31.203 31.823 0.254 0.000 0.658 84 V HN 0.468 nan 8.190 nan 0.000 0.452 85 D N 0.205 120.665 120.400 0.100 0.000 2.178 85 D HA -0.075 4.563 4.640 -0.002 0.000 0.202 85 D C 2.093 178.574 176.300 0.303 0.000 0.974 85 D CA 1.394 55.539 54.000 0.240 0.000 0.841 85 D CB -0.091 40.834 40.800 0.209 0.000 0.953 85 D HN 0.420 nan 8.370 nan 0.000 0.478 86 A N 0.255 123.190 122.820 0.191 0.000 2.119 86 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 86 A C 2.179 179.820 177.584 0.095 0.000 1.152 86 A CA 0.201 52.361 52.037 0.204 0.000 0.708 86 A CB -0.482 18.509 19.000 -0.016 0.000 0.805 86 A HN 0.286 nan 8.150 nan 0.000 0.460 87 L N 0.576 121.822 121.223 0.038 0.000 1.971 87 L HA -0.270 4.069 4.340 -0.002 0.000 0.215 87 L C 2.978 179.795 176.870 -0.088 0.000 1.072 87 L CA 2.493 57.307 54.840 -0.043 0.000 0.758 87 L CB -0.460 41.584 42.059 -0.025 0.000 0.889 87 L HN 0.613 nan 8.230 nan 0.000 0.433 88 S N -2.076 113.599 115.700 -0.042 0.000 2.400 88 S HA -0.192 4.276 4.470 -0.002 0.000 0.232 88 S C 1.735 176.214 174.600 -0.202 0.000 1.025 88 S CA 1.722 59.868 58.200 -0.088 0.000 0.993 88 S CB -0.889 62.353 63.200 0.070 0.000 0.808 88 S HN 0.503 nan 8.310 nan 0.000 0.478 89 T N 2.547 117.007 114.554 -0.156 0.000 2.812 89 T HA 0.179 4.527 4.350 -0.002 0.000 0.264 89 T C 2.274 176.631 174.700 -0.572 0.000 1.042 89 T CA 1.226 63.127 62.100 -0.330 0.000 1.140 89 T CB -0.786 67.966 68.868 -0.194 0.000 0.870 89 T HN 0.620 nan 8.240 nan 0.000 0.445 90 A N 1.097 123.623 122.820 -0.490 0.000 1.902 90 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 90 A C 2.573 179.903 177.584 -0.423 0.000 1.181 90 A CA 1.324 53.043 52.037 -0.530 0.000 0.623 90 A CB -1.065 17.723 19.000 -0.354 0.000 0.818 90 A HN 0.342 nan 8.150 nan 0.000 0.443 91 V N 0.203 119.907 119.914 -0.350 0.000 2.343 91 V HA -0.270 3.848 4.120 -0.002 0.000 0.247 91 V C 2.397 178.223 176.094 -0.446 0.000 1.051 91 V CA 2.058 64.165 62.300 -0.322 0.000 1.036 91 V CB -0.636 31.026 31.823 -0.269 0.000 0.654 91 V HN 0.579 nan 8.190 nan 0.000 0.451 92 I N -0.795 119.401 120.570 -0.623 0.000 2.394 92 I HA -0.244 3.925 4.170 -0.002 0.000 0.251 92 I C 2.254 178.082 176.117 -0.482 0.000 1.136 92 I CA 1.581 62.358 61.300 -0.873 0.000 1.425 92 I CB -0.191 37.227 38.000 -0.971 0.000 1.079 92 I HN 0.291 nan 8.210 nan 0.000 0.425 93 M N -0.018 119.249 119.600 -0.555 0.000 2.595 93 M HA 0.121 4.599 4.480 -0.002 0.000 0.248 93 M C 1.299 177.419 176.300 -0.299 0.000 1.119 93 M CA 0.665 55.610 55.300 -0.592 0.000 1.079 93 M CB 0.075 32.171 32.600 -0.839 0.000 1.472 93 M HN 0.409 nan 8.290 nan 0.000 0.501 94 G N 2.022 110.678 108.800 -0.239 0.000 2.221 94 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.265 94 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.265 94 G C -0.195 174.627 174.900 -0.131 0.000 1.041 94 G CA 0.079 45.102 45.100 -0.129 0.000 0.807 94 G HN 0.467 nan 8.290 nan 0.000 0.502 95 K N 0.326 120.611 120.400 -0.192 0.000 2.231 95 K HA 0.584 4.902 4.320 -0.002 0.000 0.255 95 K C 1.671 178.183 176.600 -0.146 0.000 1.108 95 K CA 0.114 56.307 56.287 -0.156 0.000 0.997 95 K CB 0.806 33.193 32.500 -0.187 0.000 1.549 95 K HN 0.327 nan 8.250 nan 0.000 0.419 96 A N 2.719 125.481 122.820 -0.096 0.000 1.908 96 A HA -0.207 4.111 4.320 -0.002 0.000 0.218 96 A C 1.483 179.021 177.584 -0.077 0.000 1.181 96 A CA 1.575 53.565 52.037 -0.079 0.000 0.627 96 A CB -0.122 18.850 19.000 -0.046 0.000 0.818 96 A HN 0.596 nan 8.150 nan 0.000 0.445 97 D N -0.268 120.092 120.400 -0.067 0.000 2.117 97 D HA -0.108 4.530 4.640 -0.002 0.000 0.197 97 D C 2.089 178.334 176.300 -0.091 0.000 0.987 97 D CA 1.511 55.480 54.000 -0.051 0.000 0.829 97 D CB -0.403 40.385 40.800 -0.021 0.000 0.961 97 D HN 0.247 nan 8.370 nan 0.000 0.460 98 V N 0.640 120.439 119.914 -0.192 0.000 2.307 98 V HA -0.193 3.925 4.120 -0.002 0.000 0.245 98 V C 2.702 178.614 176.094 -0.305 0.000 1.045 98 V CA 0.945 62.998 62.300 -0.411 0.000 1.024 98 V CB -0.522 30.892 31.823 -0.682 0.000 0.651 98 V HN 0.041 nan 8.190 nan 0.000 0.449 99 V N 0.765 120.548 119.914 -0.219 0.000 2.252 99 V HA -0.299 3.819 4.120 -0.002 0.000 0.249 99 V C 2.391 178.450 176.094 -0.058 0.000 1.056 99 V CA 2.348 64.565 62.300 -0.139 0.000 1.022 99 V CB -0.901 30.851 31.823 -0.118 0.000 0.641 99 V HN 0.570 nan 8.190 nan 0.000 0.445 100 N N 0.315 118.989 118.700 -0.043 0.000 2.104 100 N HA -0.154 4.585 4.740 -0.002 0.000 0.190 100 N C 1.909 177.443 175.510 0.040 0.000 1.024 100 N CA 1.771 54.821 53.050 0.000 0.000 0.853 100 N CB -0.447 38.038 38.487 -0.004 0.000 1.008 100 N HN 0.514 nan 8.380 nan 0.000 0.424 101 A N 1.135 123.976 122.820 0.035 0.000 1.933 101 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 101 A C 2.341 180.055 177.584 0.217 0.000 1.175 101 A CA 0.910 52.999 52.037 0.086 0.000 0.628 101 A CB -0.568 18.455 19.000 0.038 0.000 0.814 101 A HN 0.221 nan 8.150 nan 0.000 0.444 102 I N -0.401 120.285 120.570 0.193 0.000 2.252 102 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 102 I C 2.298 178.566 176.117 0.251 0.000 1.102 102 I CA 0.895 62.373 61.300 0.296 0.000 1.385 102 I CB -0.280 37.820 38.000 0.166 0.000 1.064 102 I HN 0.281 nan 8.210 nan 0.000 0.414 103 L N 0.317 121.624 121.223 0.141 0.000 2.083 103 L HA -0.204 4.134 4.340 -0.002 0.000 0.209 103 L C 2.533 179.470 176.870 0.112 0.000 1.083 103 L CA 1.429 56.332 54.840 0.106 0.000 0.752 103 L CB -0.659 41.436 42.059 0.060 0.000 0.899 103 L HN 0.314 nan 8.230 nan 0.000 0.433 104 E N -0.944 119.336 120.200 0.134 0.000 2.106 104 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 104 E C 2.014 178.700 176.600 0.144 0.000 0.984 104 E CA 0.961 57.433 56.400 0.121 0.000 0.806 104 E CB -0.244 29.531 29.700 0.125 0.000 0.750 104 E HN 0.589 nan 8.360 nan 0.000 0.458 105 H N 0.936 120.107 119.070 0.169 0.000 2.428 105 H HA -0.017 4.538 4.556 -0.003 0.000 0.296 105 H C 1.999 177.363 175.328 0.061 0.000 1.062 105 H CA 0.816 56.948 56.048 0.141 0.000 1.350 105 H CB 0.349 30.262 29.762 0.251 0.000 1.403 105 H HN -0.044 nan 8.280 nan 0.000 0.533 106 V N 1.411 121.310 119.914 -0.025 0.000 2.515 106 V HA -0.204 3.914 4.120 -0.002 0.000 0.250 106 V C 2.983 178.994 176.094 -0.138 0.000 1.058 106 V CA 1.382 63.635 62.300 -0.078 0.000 1.064 106 V CB -1.005 30.866 31.823 0.080 0.000 0.675 106 V HN 0.569 nan 8.190 nan 0.000 0.461 107 A N 0.832 123.602 122.820 -0.084 0.000 2.015 107 A HA -0.185 4.133 4.320 -0.002 0.000 0.219 107 A C 1.892 179.400 177.584 -0.125 0.000 1.163 107 A CA 1.577 53.570 52.037 -0.073 0.000 0.646 107 A CB -0.379 18.606 19.000 -0.025 0.000 0.806 107 A HN 0.762 nan 8.150 nan 0.000 0.448 108 D N -0.932 119.353 120.400 -0.192 0.000 2.363 108 D HA 0.127 4.766 4.640 -0.002 0.000 0.214 108 D C 0.299 176.426 176.300 -0.288 0.000 1.093 108 D CA -0.236 53.648 54.000 -0.194 0.000 0.837 108 D CB -0.128 40.590 40.800 -0.137 0.000 0.948 108 D HN 0.416 nan 8.370 nan 0.000 0.507 109 I N 1.483 121.798 120.570 -0.424 0.000 2.529 109 I HA 0.021 4.190 4.170 -0.002 0.000 0.284 109 I C 0.054 175.864 176.117 -0.511 0.000 1.082 109 I CA 0.007 60.971 61.300 -0.560 0.000 1.406 109 I CB 0.842 38.307 38.000 -0.891 0.000 1.405 109 I HN -0.175 nan 8.210 nan 0.000 0.548 110 D N 6.204 126.359 120.400 -0.409 0.000 2.462 110 D HA 0.202 4.840 4.640 -0.002 0.000 0.249 110 D C 0.401 176.520 176.300 -0.302 0.000 1.117 110 D CA -0.419 53.425 54.000 -0.261 0.000 0.900 110 D CB 0.417 41.160 40.800 -0.095 0.000 1.039 110 D HN 0.295 nan 8.370 nan 0.000 0.516 111 F N 1.258 120.987 119.950 -0.369 0.000 2.722 111 F HA -0.099 4.427 4.527 -0.002 0.000 0.298 111 F C 2.379 177.982 175.800 -0.328 0.000 1.175 111 F CA 0.534 58.047 58.000 -0.811 0.000 1.462 111 F CB 0.150 38.648 39.000 -0.836 0.000 1.111 111 F HN 0.325 nan 8.300 nan 0.000 0.592 112 S N -1.306 114.444 115.700 0.084 0.000 2.548 112 S HA 0.116 4.584 4.470 -0.002 0.000 0.215 112 S C 0.452 175.193 174.600 0.236 0.000 0.976 112 S CA -0.284 58.015 58.200 0.165 0.000 0.908 112 S CB -0.099 63.163 63.200 0.103 0.000 0.781 112 S HN 0.143 nan 8.310 nan 0.000 0.519 113 K N 1.205 121.792 120.400 0.312 0.000 2.323 113 K HA 0.624 4.942 4.320 -0.002 0.000 0.259 113 K C -1.187 175.571 176.600 0.263 0.000 0.947 113 K CA -0.272 56.162 56.287 0.245 0.000 0.819 113 K CB 1.925 34.500 32.500 0.124 0.000 1.109 113 K HN 0.122 nan 8.250 nan 0.000 0.429 114 T N -0.241 114.362 114.554 0.082 0.000 3.047 114 T HA 0.094 4.442 4.350 -0.002 0.000 0.340 114 T C 0.169 174.830 174.700 -0.066 0.000 1.421 114 T CA -0.551 61.464 62.100 -0.141 0.000 1.090 114 T CB 1.137 69.776 68.868 -0.382 0.000 1.292 114 T HN 0.521 nan 8.240 nan 0.000 0.480 115 S N 1.967 117.612 115.700 -0.092 0.000 2.575 115 S HA 0.303 4.772 4.470 -0.002 0.000 0.215 115 S C 0.215 174.792 174.600 -0.040 0.000 0.966 115 S CA -0.233 57.939 58.200 -0.047 0.000 0.911 115 S CB 0.099 63.274 63.200 -0.041 0.000 0.780 115 S HN 0.661 nan 8.310 nan 0.000 0.514 116 D N 1.664 122.026 120.400 -0.063 0.000 2.350 116 D HA 0.294 4.933 4.640 -0.002 0.000 0.238 116 D C -0.312 175.989 176.300 0.003 0.000 0.989 116 D CA -0.147 53.833 54.000 -0.034 0.000 0.921 116 D CB 2.106 42.874 40.800 -0.053 0.000 1.297 116 D HN 0.147 nan 8.370 nan 0.000 0.490 117 T N -0.560 114.012 114.554 0.030 0.000 2.900 117 T HA 0.269 4.617 4.350 -0.002 0.000 0.307 117 T C -0.164 174.588 174.700 0.086 0.000 1.065 117 T CA -0.434 61.706 62.100 0.066 0.000 1.105 117 T CB 0.624 69.528 68.868 0.059 0.000 0.979 117 T HN 0.186 nan 8.240 nan 0.000 0.544 118 V N 2.848 122.840 119.914 0.131 0.000 2.581 118 V HA 0.737 4.856 4.120 -0.002 0.000 0.303 118 V C -0.052 176.131 176.094 0.148 0.000 1.041 118 V CA -0.652 61.745 62.300 0.163 0.000 0.907 118 V CB 1.777 33.749 31.823 0.248 0.000 0.994 118 V HN 0.969 nan 8.190 nan 0.000 0.442 119 S N 4.823 120.623 115.700 0.167 0.000 2.430 119 S HA 0.292 4.760 4.470 -0.002 0.000 0.289 119 S C 0.715 175.424 174.600 0.181 0.000 1.143 119 S CA -0.419 57.881 58.200 0.167 0.000 1.067 119 S CB 0.717 64.037 63.200 0.201 0.000 0.964 119 S HN 1.085 nan 8.310 nan 0.000 0.485 120 L N 6.803 128.099 121.223 0.123 0.000 2.079 120 L HA 0.028 4.366 4.340 -0.002 0.000 0.210 120 L C 1.655 178.648 176.870 0.206 0.000 1.081 120 L CA 2.064 56.968 54.840 0.105 0.000 0.752 120 L CB -0.984 41.033 42.059 -0.070 0.000 0.896 120 L HN 0.865 nan 8.230 nan 0.000 0.433 121 F N 0.095 120.076 119.950 0.052 0.000 2.060 121 F HA -0.169 4.356 4.527 -0.003 0.000 0.295 121 F C 2.367 178.243 175.800 0.126 0.000 1.120 121 F CA 1.751 59.793 58.000 0.070 0.000 1.205 121 F CB -0.174 38.836 39.000 0.018 0.000 0.986 121 F HN 0.084 nan 8.300 nan 0.000 0.470 122 E N 0.079 120.289 120.200 0.016 0.000 2.077 122 E HA -0.168 4.180 4.350 -0.002 0.000 0.193 122 E C 2.211 178.849 176.600 0.063 0.000 0.989 122 E CA 1.885 58.237 56.400 -0.079 0.000 0.800 122 E CB -0.821 28.957 29.700 0.131 0.000 0.746 122 E HN 0.442 nan 8.360 nan 0.000 0.452 123 T N 0.768 115.450 114.554 0.214 0.000 2.821 123 T HA -0.087 4.261 4.350 -0.002 0.000 0.267 123 T C 1.969 176.808 174.700 0.231 0.000 1.046 123 T CA 1.614 63.930 62.100 0.359 0.000 1.139 123 T CB -0.250 68.822 68.868 0.339 0.000 0.871 123 T HN 0.158 nan 8.240 nan 0.000 0.454 124 T N 2.745 117.399 114.554 0.167 0.000 2.770 124 T HA 0.035 4.383 4.350 -0.002 0.000 0.263 124 T C 2.073 176.828 174.700 0.092 0.000 1.039 124 T CA 1.265 63.471 62.100 0.177 0.000 1.142 124 T CB -0.371 68.717 68.868 0.366 0.000 0.868 124 T HN 0.640 nan 8.240 nan 0.000 0.435 125 I N -0.724 119.829 120.570 -0.028 0.000 2.676 125 I HA 0.027 4.195 4.170 -0.002 0.000 0.259 125 I C 2.276 178.441 176.117 0.080 0.000 1.194 125 I CA 1.103 62.393 61.300 -0.016 0.000 1.473 125 I CB -0.211 37.645 38.000 -0.239 0.000 1.096 125 I HN 0.051 nan 8.210 nan 0.000 0.443 126 R N 0.197 120.721 120.500 0.040 0.000 2.038 126 R HA 0.142 4.480 4.340 -0.002 0.000 0.214 126 R C 2.250 178.535 176.300 -0.026 0.000 1.249 126 R CA 0.903 57.025 56.100 0.037 0.000 1.025 126 R CB -0.886 29.336 30.300 -0.130 0.000 0.911 126 R HN 0.254 nan 8.270 nan 0.000 0.456 127 Y N 1.741 122.092 120.300 0.085 0.000 2.089 127 Y HA -0.180 4.368 4.550 -0.003 0.000 0.282 127 Y C 2.533 178.356 175.900 -0.129 0.000 1.139 127 Y CA 1.224 59.333 58.100 0.015 0.000 1.123 127 Y CB -0.369 38.101 38.460 0.017 0.000 0.980 127 Y HN 0.020 nan 8.280 nan 0.000 0.493 128 L N -0.504 120.714 121.223 -0.009 0.000 1.970 128 L HA -0.289 4.049 4.340 -0.002 0.000 0.212 128 L C 2.590 179.381 176.870 -0.131 0.000 1.071 128 L CA 1.603 56.341 54.840 -0.169 0.000 0.751 128 L CB -0.684 41.241 42.059 -0.223 0.000 0.889 128 L HN 0.330 nan 8.230 nan 0.000 0.432 129 A N -0.455 122.336 122.820 -0.048 0.000 1.933 129 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 129 A C 2.255 179.727 177.584 -0.187 0.000 1.175 129 A CA 1.541 53.565 52.037 -0.022 0.000 0.628 129 A CB -1.197 17.892 19.000 0.149 0.000 0.814 129 A HN 0.555 nan 8.150 nan 0.000 0.444 130 G N -0.476 108.104 108.800 -0.368 0.000 2.418 130 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.217 130 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.217 130 G C 1.643 176.364 174.900 -0.297 0.000 1.158 130 G CA 1.243 45.917 45.100 -0.710 0.000 0.771 130 G HN 0.483 nan 8.290 nan 0.000 0.545 131 M N -0.526 118.991 119.600 -0.137 0.000 2.156 131 M HA 0.094 4.573 4.480 -0.002 0.000 0.264 131 M C 2.408 178.688 176.300 -0.034 0.000 1.067 131 M CA 0.623 55.891 55.300 -0.054 0.000 1.131 131 M CB -0.284 32.293 32.600 -0.038 0.000 1.368 131 M HN 0.119 nan 8.290 nan 0.000 0.416 132 L N -0.016 121.161 121.223 -0.075 0.000 2.017 132 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 132 L C 2.787 179.696 176.870 0.064 0.000 1.073 132 L CA 1.860 56.683 54.840 -0.029 0.000 0.745 132 L CB -1.197 40.812 42.059 -0.084 0.000 0.894 132 L HN 0.292 nan 8.230 nan 0.000 0.432 133 S N -0.676 115.030 115.700 0.009 0.000 2.356 133 S HA -0.153 4.315 4.470 -0.002 0.000 0.223 133 S C 2.143 176.772 174.600 0.048 0.000 1.032 133 S CA 1.384 59.613 58.200 0.048 0.000 1.005 133 S CB -0.666 62.534 63.200 -0.001 0.000 0.867 133 S HN 0.520 nan 8.310 nan 0.000 0.449 134 G N -0.377 108.422 108.800 -0.001 0.000 2.446 134 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.217 134 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.217 134 G C 1.312 176.249 174.900 0.060 0.000 1.168 134 G CA 1.121 46.223 45.100 0.003 0.000 0.771 134 G HN 0.645 nan 8.290 nan 0.000 0.551 135 Y N 1.628 121.921 120.300 -0.012 0.000 2.114 135 Y HA -0.146 4.402 4.550 -0.002 0.000 0.284 135 Y C 2.568 178.496 175.900 0.046 0.000 1.143 135 Y CA 2.143 60.246 58.100 0.006 0.000 1.135 135 Y CB -0.063 38.390 38.460 -0.011 0.000 0.980 135 Y HN 0.175 nan 8.280 nan 0.000 0.499 136 D N 0.103 120.630 120.400 0.213 0.000 2.144 136 D HA -0.177 4.461 4.640 -0.002 0.000 0.199 136 D C 2.260 178.690 176.300 0.216 0.000 0.984 136 D CA 1.499 55.618 54.000 0.197 0.000 0.834 136 D CB -0.300 40.675 40.800 0.291 0.000 0.955 136 D HN 0.413 nan 8.370 nan 0.000 0.465 137 L N 0.039 121.364 121.223 0.170 0.000 2.044 137 L HA -0.082 4.256 4.340 -0.002 0.000 0.205 137 L C 2.477 179.372 176.870 0.041 0.000 1.075 137 L CA 0.637 55.538 54.840 0.102 0.000 0.747 137 L CB -0.291 41.734 42.059 -0.055 0.000 0.903 137 L HN 0.007 nan 8.230 nan 0.000 0.435 138 L N -0.771 120.431 121.223 -0.035 0.000 2.291 138 L HA -0.153 4.186 4.340 -0.002 0.000 0.214 138 L C 2.284 179.091 176.870 -0.105 0.000 1.120 138 L CA 0.529 55.329 54.840 -0.067 0.000 0.799 138 L CB -0.197 41.812 42.059 -0.084 0.000 0.925 138 L HN 0.279 nan 8.230 nan 0.000 0.446 139 Q N -0.517 119.180 119.800 -0.173 0.000 2.408 139 Q HA 0.091 4.430 4.340 -0.002 0.000 0.205 139 Q C 1.189 177.151 176.000 -0.063 0.000 0.919 139 Q CA 0.788 56.465 55.803 -0.211 0.000 0.932 139 Q CB 0.554 29.025 28.738 -0.445 0.000 1.058 139 Q HN 0.389 nan 8.270 nan 0.000 0.517 140 G N -0.294 108.523 108.800 0.029 0.000 3.069 140 G HA2 0.131 4.089 3.960 -0.002 0.000 0.205 140 G HA3 0.131 4.089 3.960 -0.002 0.000 0.205 140 G C -1.717 173.255 174.900 0.119 0.000 1.771 140 G CA 0.057 45.217 45.100 0.100 0.000 0.739 140 G HN 0.106 nan 8.290 nan 0.000 0.784 141 P HA -0.020 nan 4.420 nan 0.000 0.220 141 P C 0.829 178.249 177.300 0.200 0.000 1.144 141 P CA 1.946 65.146 63.100 0.167 0.000 0.800 141 P CB 0.131 31.946 31.700 0.192 0.000 0.772 142 A N -1.050 121.877 122.820 0.179 0.000 2.637 142 A HA 0.225 4.543 4.320 -0.002 0.000 0.293 142 A C 1.832 179.443 177.584 0.045 0.000 1.216 142 A CA -0.358 51.752 52.037 0.122 0.000 0.956 142 A CB -0.490 18.551 19.000 0.069 0.000 1.174 142 A HN -0.045 nan 8.150 nan 0.000 0.525 143 K N 0.301 120.722 120.400 0.036 0.000 2.218 143 K HA -0.143 4.175 4.320 -0.002 0.000 0.205 143 K C 0.611 177.211 176.600 0.001 0.000 1.046 143 K CA 1.615 57.904 56.287 0.004 0.000 0.933 143 K CB -0.133 32.368 32.500 0.002 0.000 0.728 143 K HN 0.660 nan 8.250 nan 0.000 0.454 144 N N 0.235 118.943 118.700 0.013 0.000 2.295 144 N HA 0.006 4.745 4.740 -0.002 0.000 0.221 144 N C 0.667 176.180 175.510 0.004 0.000 1.129 144 N CA -0.328 52.727 53.050 0.008 0.000 0.836 144 N CB 0.410 38.905 38.487 0.013 0.000 1.040 144 N HN -0.004 nan 8.380 nan 0.000 0.494 145 L N 0.038 121.260 121.223 -0.002 0.000 2.298 145 L HA 0.238 4.577 4.340 -0.002 0.000 0.209 145 L C 0.052 176.909 176.870 -0.021 0.000 1.084 145 L CA 0.816 55.648 54.840 -0.014 0.000 0.816 145 L CB 0.596 42.639 42.059 -0.027 0.000 0.967 145 L HN -0.186 nan 8.230 nan 0.000 0.460 146 V N -0.595 119.307 119.914 -0.020 0.000 2.914 146 V HA 0.291 4.409 4.120 -0.002 0.000 0.314 146 V C 0.103 176.191 176.094 -0.011 0.000 1.084 146 V CA -0.783 61.506 62.300 -0.018 0.000 0.963 146 V CB 1.943 33.754 31.823 -0.021 0.000 1.025 146 V HN 0.025 nan 8.190 nan 0.000 0.432 147 D N 0.790 121.186 120.400 -0.006 0.000 2.214 147 D HA -0.027 4.611 4.640 -0.002 0.000 0.217 147 D C 0.898 177.198 176.300 -0.001 0.000 0.973 147 D CA 0.690 54.688 54.000 -0.003 0.000 0.880 147 D CB 0.021 40.821 40.800 -0.000 0.000 1.031 147 D HN 0.498 nan 8.370 nan 0.000 0.468 148 N N 2.028 120.729 118.700 0.002 0.000 2.418 148 N HA -0.107 4.632 4.740 -0.002 0.000 0.277 148 N C 0.842 176.357 175.510 0.007 0.000 1.317 148 N CA 0.286 53.340 53.050 0.007 0.000 0.922 148 N CB 1.287 39.781 38.487 0.011 0.000 1.194 148 N HN -0.005 nan 8.380 nan 0.000 0.485 149 Q N 3.040 122.845 119.800 0.008 0.000 2.311 149 Q HA -0.038 4.300 4.340 -0.002 0.000 0.203 149 Q C 0.357 176.372 176.000 0.024 0.000 0.954 149 Q CA 1.513 57.322 55.803 0.009 0.000 0.885 149 Q CB 0.244 28.986 28.738 0.008 0.000 0.963 149 Q HN 0.569 nan 8.270 nan 0.000 0.471 150 D N -0.561 119.854 120.400 0.024 0.000 2.183 150 D HA -0.074 4.565 4.640 -0.002 0.000 0.203 150 D C 1.392 177.713 176.300 0.036 0.000 0.969 150 D CA 0.847 54.864 54.000 0.029 0.000 0.842 150 D CB 0.070 40.882 40.800 0.021 0.000 0.957 150 D HN 0.262 nan 8.370 nan 0.000 0.484 151 L N 0.203 121.445 121.223 0.032 0.000 2.156 151 L HA -0.027 4.311 4.340 -0.002 0.000 0.208 151 L C 2.081 178.984 176.870 0.054 0.000 1.095 151 L CA 0.599 55.462 54.840 0.038 0.000 0.770 151 L CB -0.159 41.919 42.059 0.032 0.000 0.914 151 L HN 0.116 nan 8.230 nan 0.000 0.439 152 I N -0.384 120.218 120.570 0.054 0.000 2.233 152 I HA -0.239 3.930 4.170 -0.002 0.000 0.243 152 I C 1.988 178.214 176.117 0.182 0.000 1.093 152 I CA 1.040 62.386 61.300 0.076 0.000 1.380 152 I CB -0.294 37.708 38.000 0.003 0.000 1.067 152 I HN 0.219 nan 8.210 nan 0.000 0.413 153 D N 1.067 121.562 120.400 0.158 0.000 2.218 153 D HA -0.122 4.517 4.640 -0.002 0.000 0.204 153 D C 2.167 178.537 176.300 0.116 0.000 0.976 153 D CA 1.412 55.538 54.000 0.210 0.000 0.853 153 D CB -0.377 40.500 40.800 0.129 0.000 0.939 153 D HN 0.407 nan 8.370 nan 0.000 0.481 154 G N 0.894 109.741 108.800 0.078 0.000 2.462 154 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.220 154 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.220 154 G C 1.793 176.710 174.900 0.028 0.000 1.121 154 G CA 0.189 45.311 45.100 0.037 0.000 0.758 154 G HN 0.260 nan 8.290 nan 0.000 0.559 155 L N -0.620 120.646 121.223 0.071 0.000 2.046 155 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 155 L C 2.662 179.485 176.870 -0.078 0.000 1.077 155 L CA 0.534 55.402 54.840 0.048 0.000 0.747 155 L CB -0.379 41.768 42.059 0.148 0.000 0.896 155 L HN 0.230 nan 8.230 nan 0.000 0.432 156 L N -0.299 120.815 121.223 -0.183 0.000 2.072 156 L HA -0.151 4.188 4.340 -0.002 0.000 0.205 156 L C 2.037 178.765 176.870 -0.237 0.000 1.079 156 L CA 1.745 56.355 54.840 -0.383 0.000 0.752 156 L CB -0.617 41.034 42.059 -0.680 0.000 0.906 156 L HN 0.154 nan 8.230 nan 0.000 0.436 157 D N -0.679 119.637 120.400 -0.139 0.000 2.092 157 D HA -0.199 4.439 4.640 -0.002 0.000 0.193 157 D C 2.145 178.384 176.300 -0.102 0.000 0.994 157 D CA 1.160 55.102 54.000 -0.097 0.000 0.828 157 D CB -0.129 40.643 40.800 -0.046 0.000 0.963 157 D HN 0.376 nan 8.370 nan 0.000 0.450 158 Q N 0.286 120.042 119.800 -0.072 0.000 2.170 158 Q HA -0.036 4.303 4.340 -0.002 0.000 0.203 158 Q C 2.276 178.165 176.000 -0.184 0.000 0.976 158 Q CA 0.608 56.391 55.803 -0.034 0.000 0.858 158 Q CB -0.201 28.587 28.738 0.083 0.000 0.907 158 Q HN 0.167 nan 8.270 nan 0.000 0.433 159 S N 0.483 116.034 115.700 -0.249 0.000 2.383 159 S HA -0.123 4.346 4.470 -0.002 0.000 0.227 159 S C 1.882 176.201 174.600 -0.468 0.000 1.026 159 S CA 1.027 58.994 58.200 -0.389 0.000 0.981 159 S CB -0.072 62.912 63.200 -0.360 0.000 0.818 159 S HN 0.319 nan 8.310 nan 0.000 0.472 160 R N 1.579 121.861 120.500 -0.364 0.000 2.066 160 R HA -0.025 4.313 4.340 -0.002 0.000 0.232 160 R C 1.826 177.970 176.300 -0.261 0.000 1.131 160 R CA 1.423 57.313 56.100 -0.349 0.000 0.955 160 R CB -0.193 29.999 30.300 -0.180 0.000 0.851 160 R HN 0.287 nan 8.270 nan 0.000 0.432 161 N N 0.838 119.427 118.700 -0.185 0.000 2.166 161 N HA -0.188 4.551 4.740 -0.002 0.000 0.186 161 N C 1.659 177.057 175.510 -0.187 0.000 1.019 161 N CA 0.973 53.955 53.050 -0.112 0.000 0.856 161 N CB -0.322 38.144 38.487 -0.036 0.000 0.993 161 N HN 0.184 nan 8.380 nan 0.000 0.426 162 L N 1.184 122.166 121.223 -0.401 0.000 2.027 162 L HA 0.016 4.355 4.340 -0.002 0.000 0.206 162 L C 2.127 178.758 176.870 -0.399 0.000 1.074 162 L CA 1.552 56.027 54.840 -0.607 0.000 0.745 162 L CB -1.002 40.391 42.059 -1.110 0.000 0.898 162 L HN 0.120 nan 8.230 nan 0.000 0.433 163 A N -0.808 121.710 122.820 -0.504 0.000 1.902 163 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 163 A C 1.985 179.541 177.584 -0.046 0.000 1.181 163 A CA 1.877 53.590 52.037 -0.540 0.000 0.623 163 A CB -0.869 17.444 19.000 -1.145 0.000 0.818 163 A HN 0.538 nan 8.150 nan 0.000 0.443 164 D N -0.710 119.688 120.400 -0.004 0.000 2.144 164 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 164 D C 1.912 178.321 176.300 0.182 0.000 0.984 164 D CA 1.416 55.510 54.000 0.156 0.000 0.834 164 D CB -0.377 40.490 40.800 0.112 0.000 0.955 164 D HN 0.266 nan 8.370 nan 0.000 0.465 165 V N 0.049 120.040 119.914 0.128 0.000 2.871 165 V HA -0.062 4.057 4.120 -0.002 0.000 0.256 165 V C 1.781 178.073 176.094 0.330 0.000 1.082 165 V CA 0.999 63.431 62.300 0.220 0.000 1.105 165 V CB -0.088 31.828 31.823 0.155 0.000 0.713 165 V HN 0.127 nan 8.190 nan 0.000 0.473 166 L N 0.240 121.594 121.223 0.219 0.000 2.463 166 L HA 0.094 4.432 4.340 -0.002 0.000 0.219 166 L C 2.512 179.422 176.870 0.068 0.000 1.088 166 L CA 0.910 55.823 54.840 0.121 0.000 0.849 166 L CB -0.468 41.719 42.059 0.213 0.000 1.012 166 L HN 0.352 nan 8.230 nan 0.000 0.468 167 K N 1.283 121.907 120.400 0.373 0.000 2.281 167 K HA -0.205 4.114 4.320 -0.002 0.000 0.203 167 K C 1.884 178.635 176.600 0.252 0.000 1.046 167 K CA 1.686 58.249 56.287 0.459 0.000 0.938 167 K CB -0.704 32.126 32.500 0.550 0.000 0.737 167 K HN 0.401 nan 8.250 nan 0.000 0.458 168 F N 0.746 120.790 119.950 0.157 0.000 2.451 168 F HA 0.188 4.714 4.527 -0.002 0.000 0.299 168 F C 2.132 177.985 175.800 0.088 0.000 1.101 168 F CA 0.239 58.278 58.000 0.064 0.000 1.436 168 F CB -0.478 38.460 39.000 -0.103 0.000 1.074 168 F HN 0.009 nan 8.300 nan 0.000 0.553 169 A N 0.710 123.147 122.820 -0.638 0.000 1.972 169 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 169 A C 1.827 179.260 177.584 -0.251 0.000 1.169 169 A CA 1.363 53.093 52.037 -0.512 0.000 0.635 169 A CB -1.522 17.060 19.000 -0.696 0.000 0.810 169 A HN 0.498 nan 8.150 nan 0.000 0.446 170 F N -0.302 119.585 119.950 -0.105 0.000 2.811 170 F HA 0.051 4.577 4.527 -0.002 0.000 0.301 170 F C 0.774 176.572 175.800 -0.003 0.000 1.151 170 F CA 0.216 58.165 58.000 -0.084 0.000 1.412 170 F CB 0.198 39.122 39.000 -0.126 0.000 1.113 170 F HN 0.076 nan 8.300 nan 0.000 0.579 171 D N 1.465 121.996 120.400 0.218 0.000 2.688 171 D HA 0.045 4.683 4.640 -0.002 0.000 0.228 171 D C 0.378 176.785 176.300 0.179 0.000 1.116 171 D CA 0.207 54.319 54.000 0.188 0.000 1.023 171 D CB -0.240 40.678 40.800 0.196 0.000 1.100 171 D HN 0.165 nan 8.370 nan 0.000 0.487 172 T N -1.567 113.061 114.554 0.123 0.000 2.883 172 T HA 0.523 4.872 4.350 -0.002 0.000 0.284 172 T C -1.631 173.091 174.700 0.035 0.000 1.041 172 T CA -1.506 60.639 62.100 0.076 0.000 1.007 172 T CB 1.480 70.297 68.868 -0.085 0.000 1.220 172 T HN -0.230 nan 8.240 nan 0.000 0.552 173 P HA -0.093 nan 4.420 nan 0.000 0.215 173 P C 1.847 179.143 177.300 -0.007 0.000 1.157 173 P CA 1.673 64.772 63.100 -0.001 0.000 0.868 173 P CB -0.049 31.638 31.700 -0.022 0.000 0.788 174 S N -2.688 112.968 115.700 -0.074 0.000 2.421 174 S HA 0.231 4.700 4.470 -0.002 0.000 0.224 174 S C 1.781 176.423 174.600 0.070 0.000 1.035 174 S CA 0.987 59.135 58.200 -0.088 0.000 0.953 174 S CB -0.618 62.319 63.200 -0.438 0.000 0.810 174 S HN 0.301 nan 8.310 nan 0.000 0.497 175 G N 0.190 109.008 108.800 0.029 0.000 2.255 175 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.196 175 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.196 175 G C -0.012 174.959 174.900 0.118 0.000 0.998 175 G CA -0.184 44.992 45.100 0.127 0.000 0.656 175 G HN 0.624 nan 8.290 nan 0.000 0.490 176 V N 4.496 124.374 119.914 -0.059 0.000 2.479 176 V HA 0.362 4.481 4.120 -0.002 0.000 0.281 176 V C -0.814 175.149 176.094 -0.219 0.000 1.031 176 V CA -0.572 61.642 62.300 -0.144 0.000 1.038 176 V CB 1.053 32.681 31.823 -0.325 0.000 0.981 176 V HN 0.334 nan 8.190 nan 0.000 0.478 177 P HA 0.179 nan 4.420 nan 0.000 0.276 177 P C -1.183 175.882 177.300 -0.391 0.000 1.261 177 P CA -0.443 62.419 63.100 -0.396 0.000 0.800 177 P CB 0.732 31.945 31.700 -0.813 0.000 1.066 178 Y N 0.306 120.457 120.300 -0.248 0.000 2.313 178 Y HA 0.147 4.695 4.550 -0.002 0.000 0.332 178 Y C 1.943 177.723 175.900 -0.199 0.000 1.071 178 Y CA 0.208 58.209 58.100 -0.166 0.000 1.169 178 Y CB 0.666 39.068 38.460 -0.096 0.000 1.192 178 Y HN 0.374 nan 8.280 nan 0.000 0.487 179 N N 1.983 120.677 118.700 -0.010 0.000 2.333 179 N HA -0.068 4.671 4.740 -0.002 0.000 0.178 179 N C -0.716 174.811 175.510 0.028 0.000 1.018 179 N CA 0.592 53.624 53.050 -0.030 0.000 0.882 179 N CB 0.142 38.609 38.487 -0.033 0.000 0.984 179 N HN 0.650 nan 8.380 nan 0.000 0.434 180 N N 0.719 119.455 118.700 0.061 0.000 2.527 180 N HA 0.300 5.039 4.740 -0.002 0.000 0.236 180 N C -0.907 174.647 175.510 0.073 0.000 0.999 180 N CA -0.441 52.651 53.050 0.069 0.000 0.935 180 N CB 1.161 39.685 38.487 0.062 0.000 1.132 180 N HN 0.267 nan 8.380 nan 0.000 0.511 181 I N -1.518 119.104 120.570 0.088 0.000 3.067 181 I HA 0.581 4.749 4.170 -0.002 0.000 0.312 181 I C -0.749 175.486 176.117 0.197 0.000 1.073 181 I CA -1.103 60.284 61.300 0.144 0.000 1.016 181 I CB 2.087 40.169 38.000 0.136 0.000 1.227 181 I HN 0.216 nan 8.210 nan 0.000 0.456 182 N N 3.164 122.016 118.700 0.252 0.000 2.518 182 N HA 0.346 5.084 4.740 -0.002 0.000 0.254 182 N C 0.402 176.086 175.510 0.289 0.000 0.979 182 N CA -0.711 52.455 53.050 0.193 0.000 0.930 182 N CB 1.428 39.965 38.487 0.084 0.000 1.152 182 N HN 0.880 nan 8.380 nan 0.000 0.505 183 I N 0.992 121.767 120.570 0.340 0.000 3.001 183 I HA -0.060 4.108 4.170 -0.002 0.000 0.268 183 I C 1.519 177.730 176.117 0.157 0.000 1.267 183 I CA 0.898 62.441 61.300 0.405 0.000 1.472 183 I CB -0.339 37.923 38.000 0.437 0.000 1.089 183 I HN 0.395 nan 8.210 nan 0.000 0.468 184 T N -0.326 114.257 114.554 0.049 0.000 2.755 184 T HA 0.025 4.374 4.350 -0.002 0.000 0.251 184 T C 1.269 175.810 174.700 -0.266 0.000 1.044 184 T CA 0.695 62.757 62.100 -0.063 0.000 1.154 184 T CB -0.776 68.075 68.868 -0.028 0.000 0.866 184 T HN 0.478 nan 8.240 nan 0.000 0.416 185 S N 1.111 116.681 115.700 -0.218 0.000 2.466 185 S HA 0.295 4.763 4.470 -0.002 0.000 0.313 185 S C -0.127 174.305 174.600 -0.280 0.000 1.078 185 S CA -0.802 57.216 58.200 -0.304 0.000 1.115 185 S CB -0.567 62.539 63.200 -0.156 0.000 1.006 185 S HN 0.588 nan 8.310 nan 0.000 0.487 186 H N 2.850 121.719 119.070 -0.335 0.000 2.882 186 H HA 0.016 4.570 4.556 -0.002 0.000 0.294 186 H C 1.494 176.719 175.328 -0.172 0.000 1.103 186 H CA 0.155 55.842 56.048 -0.601 0.000 1.263 186 H CB -0.643 28.635 29.762 -0.806 0.000 1.335 186 H HN 0.793 nan 8.280 nan 0.000 0.668 187 G N 0.336 109.134 108.800 -0.003 0.000 2.588 187 G HA2 0.269 4.227 3.960 -0.002 0.000 0.278 187 G HA3 0.269 4.227 3.960 -0.002 0.000 0.278 187 G C 0.145 175.047 174.900 0.004 0.000 1.307 187 G CA -0.330 44.761 45.100 -0.015 0.000 1.016 187 G HN 0.527 nan 8.290 nan 0.000 0.503 188 N N -2.918 115.717 118.700 -0.108 0.000 3.316 188 N HA 0.212 4.950 4.740 -0.002 0.000 0.300 188 N C 0.193 175.650 175.510 -0.089 0.000 1.567 188 N CA -0.502 52.462 53.050 -0.142 0.000 0.821 188 N CB 0.693 38.887 38.487 -0.488 0.000 1.748 188 N HN 0.215 nan 8.380 nan 0.000 0.603 189 D N -1.752 118.623 120.400 -0.041 0.000 2.218 189 D HA 0.082 4.721 4.640 -0.002 0.000 0.204 189 D C 1.235 177.541 176.300 0.010 0.000 0.976 189 D CA 2.260 56.267 54.000 0.012 0.000 0.853 189 D CB -0.512 40.323 40.800 0.059 0.000 0.939 189 D HN 0.905 nan 8.370 nan 0.000 0.481 190 G N -0.774 108.026 108.800 -0.001 0.000 2.175 190 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.244 190 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.244 190 G C 0.547 175.503 174.900 0.093 0.000 0.982 190 G CA 0.554 45.670 45.100 0.027 0.000 0.641 190 G HN 0.681 nan 8.290 nan 0.000 0.527 191 A N 0.220 123.117 122.820 0.130 0.000 2.520 191 A HA 0.560 4.878 4.320 -0.002 0.000 0.235 191 A C 1.675 179.318 177.584 0.098 0.000 1.065 191 A CA 1.838 53.935 52.037 0.100 0.000 0.764 191 A CB 0.219 19.271 19.000 0.087 0.000 1.002 191 A HN 1.569 nan 8.150 nan 0.000 0.502 192 T N -1.699 112.862 114.554 0.012 0.000 3.015 192 T HA 0.262 4.611 4.350 -0.002 0.000 0.250 192 T C 0.696 175.331 174.700 -0.109 0.000 1.057 192 T CA 0.899 62.980 62.100 -0.032 0.000 1.066 192 T CB -0.433 68.417 68.868 -0.031 0.000 0.959 192 T HN 1.207 nan 8.240 nan 0.000 0.488 193 T N -0.004 114.483 114.554 -0.112 0.000 2.916 193 T HA 0.694 5.042 4.350 -0.002 0.000 0.292 193 T C -1.338 173.255 174.700 -0.178 0.000 1.064 193 T CA -0.931 61.069 62.100 -0.166 0.000 1.011 193 T CB 2.080 70.862 68.868 -0.142 0.000 1.152 193 T HN 0.086 nan 8.240 nan 0.000 0.510 194 N N -0.684 117.878 118.700 -0.230 0.000 2.269 194 N HA 0.640 5.378 4.740 -0.002 0.000 0.304 194 N C 0.174 175.544 175.510 -0.233 0.000 1.072 194 N CA -0.222 52.694 53.050 -0.223 0.000 0.802 194 N CB 1.893 40.221 38.487 -0.264 0.000 1.348 194 N HN 1.077 nan 8.380 nan 0.000 0.484 195 G N 1.464 110.139 108.800 -0.209 0.000 2.594 195 G HA2 0.107 4.066 3.960 -0.002 0.000 0.243 195 G HA3 0.107 4.066 3.960 -0.002 0.000 0.243 195 G C 1.099 175.844 174.900 -0.259 0.000 1.229 195 G CA -0.425 44.547 45.100 -0.214 0.000 0.843 195 G HN 0.641 nan 8.290 nan 0.000 0.578 196 L N 1.216 122.292 121.223 -0.245 0.000 1.994 196 L HA -0.127 4.211 4.340 -0.002 0.000 0.208 196 L C 3.082 179.790 176.870 -0.271 0.000 1.071 196 L CA 2.071 56.732 54.840 -0.299 0.000 0.745 196 L CB -0.435 41.465 42.059 -0.265 0.000 0.892 196 L HN 0.640 nan 8.230 nan 0.000 0.431 197 A N -0.445 122.221 122.820 -0.257 0.000 1.898 197 A HA -0.171 4.147 4.320 -0.002 0.000 0.216 197 A C 2.129 179.451 177.584 -0.436 0.000 1.181 197 A CA 1.801 53.661 52.037 -0.295 0.000 0.620 197 A CB -0.951 17.841 19.000 -0.345 0.000 0.819 197 A HN 0.462 nan 8.150 nan 0.000 0.442 198 V N -2.883 116.699 119.914 -0.553 0.000 2.759 198 V HA -0.127 3.991 4.120 -0.002 0.000 0.256 198 V C 1.958 177.936 176.094 -0.192 0.000 1.080 198 V CA 2.559 64.544 62.300 -0.525 0.000 1.101 198 V CB -1.439 30.131 31.823 -0.422 0.000 0.698 198 V HN 0.411 nan 8.190 nan 0.000 0.477 199 T N 0.970 115.412 114.554 -0.186 0.000 3.010 199 T HA 0.200 4.549 4.350 -0.002 0.000 0.252 199 T C 1.678 176.374 174.700 -0.007 0.000 1.047 199 T CA 1.122 63.155 62.100 -0.112 0.000 1.140 199 T CB -0.215 68.546 68.868 -0.178 0.000 0.885 199 T HN 0.644 nan 8.240 nan 0.000 0.464 200 G N 1.008 109.812 108.800 0.007 0.000 3.233 200 G HA2 0.132 4.090 3.960 -0.002 0.000 0.227 200 G HA3 0.132 4.090 3.960 -0.002 0.000 0.227 200 G C 0.532 175.515 174.900 0.138 0.000 1.175 200 G CA 0.103 45.316 45.100 0.188 0.000 0.781 200 G HN 0.429 nan 8.290 nan 0.000 0.542 201 T N 0.906 115.495 114.554 0.059 0.000 3.374 201 T HA 0.369 4.718 4.350 -0.002 0.000 0.267 201 T C 1.084 175.903 174.700 0.199 0.000 0.996 201 T CA -0.261 61.777 62.100 -0.103 0.000 0.977 201 T CB 0.142 68.955 68.868 -0.091 0.000 1.149 201 T HN 0.146 nan 8.240 nan 0.000 0.517 202 L N -1.026 120.380 121.223 0.305 0.000 2.902 202 L HA 0.323 4.662 4.340 -0.002 0.000 0.254 202 L C 2.259 179.357 176.870 0.381 0.000 1.115 202 L CA 0.019 55.066 54.840 0.346 0.000 0.947 202 L CB -0.162 41.982 42.059 0.142 0.000 1.369 202 L HN 0.188 nan 8.230 nan 0.000 0.538 203 V N 0.957 121.056 119.914 0.307 0.000 2.469 203 V HA -0.272 3.846 4.120 -0.002 0.000 0.251 203 V C 2.259 178.382 176.094 0.049 0.000 1.064 203 V CA 1.937 64.352 62.300 0.193 0.000 1.066 203 V CB 0.086 32.019 31.823 0.183 0.000 0.667 203 V HN 0.377 nan 8.190 nan 0.000 0.461 204 L N 0.314 121.535 121.223 -0.003 0.000 2.027 204 L HA -0.104 4.235 4.340 -0.002 0.000 0.206 204 L C 2.770 179.524 176.870 -0.194 0.000 1.074 204 L CA 2.295 56.944 54.840 -0.318 0.000 0.745 204 L CB -0.468 41.225 42.059 -0.610 0.000 0.898 204 L HN 0.523 nan 8.230 nan 0.000 0.433 205 E N -1.218 119.009 120.200 0.045 0.000 2.216 205 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 205 E C 1.898 178.482 176.600 -0.026 0.000 0.988 205 E CA 0.822 57.224 56.400 0.003 0.000 0.834 205 E CB -0.629 29.101 29.700 0.051 0.000 0.772 205 E HN 0.537 nan 8.360 nan 0.000 0.479 206 W N 2.119 123.401 121.300 -0.031 0.000 2.476 206 W HA 0.058 4.716 4.660 -0.003 0.000 0.281 206 W C 2.264 178.788 176.519 0.007 0.000 1.230 206 W CA 1.486 58.828 57.345 -0.004 0.000 1.287 206 W CB -0.417 29.081 29.460 0.063 0.000 1.108 206 W HN -0.001 nan 8.180 nan 0.000 0.567 207 T N -0.270 114.377 114.554 0.155 0.000 2.942 207 T HA -0.139 4.210 4.350 -0.002 0.000 0.265 207 T C 1.805 176.517 174.700 0.020 0.000 1.062 207 T CA 1.274 63.430 62.100 0.093 0.000 1.139 207 T CB -0.095 68.788 68.868 0.025 0.000 0.883 207 T HN -0.112 nan 8.240 nan 0.000 0.468 208 R N 1.197 121.626 120.500 -0.119 0.000 2.092 208 R HA 0.066 4.404 4.340 -0.002 0.000 0.231 208 R C 2.114 178.392 176.300 -0.038 0.000 1.119 208 R CA 1.027 57.074 56.100 -0.088 0.000 0.970 208 R CB -1.015 29.187 30.300 -0.163 0.000 0.864 208 R HN 0.317 nan 8.270 nan 0.000 0.440 209 L N 0.014 121.175 121.223 -0.104 0.000 2.046 209 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 209 L C 1.965 178.839 176.870 0.006 0.000 1.077 209 L CA 1.908 56.645 54.840 -0.171 0.000 0.747 209 L CB -0.777 41.015 42.059 -0.445 0.000 0.896 209 L HN 0.159 nan 8.230 nan 0.000 0.432 210 S N -0.327 115.459 115.700 0.144 0.000 2.356 210 S HA -0.181 4.288 4.470 -0.002 0.000 0.223 210 S C 1.561 176.230 174.600 0.115 0.000 1.032 210 S CA 1.395 59.717 58.200 0.202 0.000 1.005 210 S CB -0.441 62.875 63.200 0.194 0.000 0.867 210 S HN 0.548 nan 8.310 nan 0.000 0.449 211 D N 1.232 121.700 120.400 0.112 0.000 2.182 211 D HA -0.038 4.600 4.640 -0.002 0.000 0.201 211 D C 1.699 178.038 176.300 0.065 0.000 0.986 211 D CA 0.794 54.858 54.000 0.105 0.000 0.847 211 D CB -0.210 40.696 40.800 0.176 0.000 0.942 211 D HN 0.338 nan 8.370 nan 0.000 0.467 212 L N 0.106 121.351 121.223 0.037 0.000 2.307 212 L HA -0.006 4.333 4.340 -0.002 0.000 0.211 212 L C 2.285 179.143 176.870 -0.020 0.000 1.099 212 L CA 1.151 55.990 54.840 -0.002 0.000 0.816 212 L CB -0.162 41.850 42.059 -0.078 0.000 0.952 212 L HN 0.101 nan 8.230 nan 0.000 0.455 213 T N -4.810 109.744 114.554 -0.001 0.000 3.037 213 T HA 0.212 4.561 4.350 -0.002 0.000 0.252 213 T C 1.546 176.265 174.700 0.031 0.000 1.073 213 T CA 0.588 62.696 62.100 0.013 0.000 1.091 213 T CB 0.686 69.589 68.868 0.059 0.000 0.935 213 T HN 0.361 nan 8.240 nan 0.000 0.488 214 G N 1.467 110.291 108.800 0.039 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 -0.205 174.706 174.900 0.018 0.000 0.979 214 G CA 0.122 45.238 45.100 0.026 0.000 0.641 214 G HN 0.729 nan 8.290 nan 0.000 0.530 215 D N 0.715 121.133 120.400 0.031 0.000 2.396 215 D HA 0.443 5.081 4.640 -0.002 0.000 0.225 215 D C 1.410 177.674 176.300 -0.060 0.000 1.121 215 D CA -0.589 53.391 54.000 -0.034 0.000 0.853 215 D CB 0.599 41.367 40.800 -0.054 0.000 1.043 215 D HN 0.177 nan 8.370 nan 0.000 0.500 216 E N 2.662 122.823 120.200 -0.066 0.000 2.409 216 E HA -0.164 4.185 4.350 -0.002 0.000 0.198 216 E C 1.329 177.871 176.600 -0.097 0.000 1.024 216 E CA 0.253 56.626 56.400 -0.044 0.000 0.861 216 E CB 0.234 29.916 29.700 -0.030 0.000 0.788 216 E HN 0.749 nan 8.360 nan 0.000 0.521 217 E N 0.317 120.375 120.200 -0.237 0.000 2.097 217 E HA -0.235 4.114 4.350 -0.002 0.000 0.196 217 E C 1.426 177.898 176.600 -0.214 0.000 1.000 217 E CA 1.243 57.469 56.400 -0.289 0.000 0.804 217 E CB -0.106 29.331 29.700 -0.439 0.000 0.740 217 E HN 0.255 nan 8.360 nan 0.000 0.454 218 Y N 0.299 120.659 120.300 0.101 0.000 2.181 218 Y HA -0.074 4.474 4.550 -0.002 0.000 0.288 218 Y C 2.468 178.477 175.900 0.182 0.000 1.146 218 Y CA 0.962 59.204 58.100 0.237 0.000 1.164 218 Y CB -1.015 37.542 38.460 0.162 0.000 0.982 218 Y HN 0.175 nan 8.280 nan 0.000 0.515 219 A N 0.469 123.430 122.820 0.235 0.000 1.902 219 A HA -0.185 4.133 4.320 -0.002 0.000 0.217 219 A C 2.226 179.853 177.584 0.073 0.000 1.181 219 A CA 1.701 53.840 52.037 0.169 0.000 0.623 219 A CB -0.526 18.567 19.000 0.155 0.000 0.818 219 A HN 0.403 nan 8.150 nan 0.000 0.443 220 K N -0.340 120.068 120.400 0.014 0.000 2.057 220 K HA -0.074 4.244 4.320 -0.002 0.000 0.207 220 K C 1.915 178.442 176.600 -0.121 0.000 1.049 220 K CA 1.400 57.666 56.287 -0.035 0.000 0.931 220 K CB -0.442 32.030 32.500 -0.047 0.000 0.714 220 K HN 0.469 nan 8.250 nan 0.000 0.440 221 L N 1.063 122.145 121.223 -0.234 0.000 1.994 221 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 221 L C 2.786 179.198 176.870 -0.763 0.000 1.071 221 L CA 1.710 56.213 54.840 -0.561 0.000 0.745 221 L CB -0.768 40.773 42.059 -0.863 0.000 0.892 221 L HN 0.276 nan 8.230 nan 0.000 0.431 222 S N -0.720 114.568 115.700 -0.686 0.000 2.368 222 S HA -0.234 4.235 4.470 -0.002 0.000 0.224 222 S C 1.864 176.417 174.600 -0.078 0.000 1.029 222 S CA 0.978 58.930 58.200 -0.413 0.000 0.988 222 S CB -0.505 62.583 63.200 -0.186 0.000 0.838 222 S HN 0.461 nan 8.310 nan 0.000 0.462 223 Q N 1.048 120.849 119.800 0.002 0.000 2.167 223 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 223 Q C 2.263 178.304 176.000 0.069 0.000 0.970 223 Q CA 1.226 57.105 55.803 0.126 0.000 0.855 223 Q CB -0.219 28.635 28.738 0.193 0.000 0.911 223 Q HN 0.679 nan 8.270 nan 0.000 0.438 224 K N 0.734 121.130 120.400 -0.008 0.000 2.057 224 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 224 K C 2.050 178.675 176.600 0.041 0.000 1.050 224 K CA 1.006 57.279 56.287 -0.022 0.000 0.935 224 K CB -0.077 32.409 32.500 -0.023 0.000 0.715 224 K HN 0.146 nan 8.250 nan 0.000 0.439 225 A N 1.126 123.999 122.820 0.088 0.000 1.902 225 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 225 A C 1.965 179.656 177.584 0.177 0.000 1.181 225 A CA 1.919 54.072 52.037 0.195 0.000 0.623 225 A CB -0.566 18.558 19.000 0.206 0.000 0.818 225 A HN 0.505 nan 8.150 nan 0.000 0.443 226 E N 0.669 120.944 120.200 0.124 0.000 2.150 226 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 226 E C 2.108 178.744 176.600 0.060 0.000 0.985 226 E CA 1.554 58.028 56.400 0.123 0.000 0.814 226 E CB -0.289 29.518 29.700 0.178 0.000 0.752 226 E HN 0.699 nan 8.360 nan 0.000 0.466 227 S N -0.636 115.057 115.700 -0.011 0.000 2.387 227 S HA -0.262 4.207 4.470 -0.002 0.000 0.230 227 S C 1.851 176.361 174.600 -0.151 0.000 1.035 227 S CA 1.379 59.505 58.200 -0.124 0.000 1.014 227 S CB -0.905 62.145 63.200 -0.251 0.000 0.836 227 S HN 0.430 nan 8.310 nan 0.000 0.466 228 Y N 2.043 122.348 120.300 0.008 0.000 2.333 228 Y HA 0.138 4.686 4.550 -0.002 0.000 0.290 228 Y C 2.259 178.207 175.900 0.080 0.000 1.144 228 Y CA 0.791 58.896 58.100 0.009 0.000 1.228 228 Y CB -0.516 37.898 38.460 -0.077 0.000 0.985 228 Y HN 0.246 nan 8.280 nan 0.000 0.542 229 L N -0.991 120.340 121.223 0.180 0.000 2.240 229 L HA -0.121 4.218 4.340 -0.002 0.000 0.211 229 L C 1.872 178.858 176.870 0.194 0.000 1.106 229 L CA 0.756 55.704 54.840 0.179 0.000 0.793 229 L CB -0.495 41.564 42.059 0.001 0.000 0.927 229 L HN 0.243 nan 8.230 nan 0.000 0.446 230 L N -0.409 120.883 121.223 0.115 0.000 2.313 230 L HA -0.051 4.287 4.340 -0.002 0.000 0.214 230 L C 0.730 177.636 176.870 0.061 0.000 1.119 230 L CA 0.994 55.870 54.840 0.060 0.000 0.809 230 L CB -0.152 41.878 42.059 -0.050 0.000 0.933 230 L HN 0.151 nan 8.230 nan 0.000 0.449 231 K N 1.254 121.697 120.400 0.072 0.000 2.679 231 K HA 0.275 4.594 4.320 -0.002 0.000 0.188 231 K C -2.409 174.254 176.600 0.106 0.000 1.055 231 K CA -1.584 54.739 56.287 0.061 0.000 1.006 231 K CB 1.102 33.622 32.500 0.033 0.000 1.317 231 K HN -0.104 nan 8.250 nan 0.000 0.584 232 P HA -0.032 nan 4.420 nan 0.000 0.267 232 P C -0.852 176.478 177.300 0.050 0.000 1.205 232 P CA 0.177 63.307 63.100 0.049 0.000 0.765 232 P CB 0.895 32.422 31.700 -0.287 0.000 0.828 233 Q N 3.495 123.394 119.800 0.164 0.000 2.315 233 Q HA 0.422 4.761 4.340 -0.002 0.000 0.273 233 Q C -2.616 173.479 176.000 0.159 0.000 1.053 233 Q CA -2.108 53.764 55.803 0.115 0.000 0.817 233 Q CB 2.543 31.351 28.738 0.116 0.000 1.326 233 Q HN 0.330 nan 8.270 nan 0.000 0.423 234 P HA -0.016 nan 4.420 nan 0.000 0.274 234 P C 0.466 177.753 177.300 -0.021 0.000 1.256 234 P CA -0.126 62.988 63.100 0.024 0.000 0.795 234 P CB 0.662 32.370 31.700 0.012 0.000 1.038 235 S N -0.664 115.019 115.700 -0.028 0.000 2.419 235 S HA -0.153 4.315 4.470 -0.002 0.000 0.233 235 S C 1.693 176.246 174.600 -0.079 0.000 1.016 235 S CA 1.482 59.650 58.200 -0.052 0.000 0.974 235 S CB -1.575 61.603 63.200 -0.036 0.000 0.786 235 S HN 0.521 nan 8.310 nan 0.000 0.492 236 S N 0.882 116.541 115.700 -0.067 0.000 2.515 236 S HA 0.101 4.569 4.470 -0.002 0.000 0.231 236 S C 1.656 176.195 174.600 -0.101 0.000 0.987 236 S CA 0.744 58.896 58.200 -0.080 0.000 0.936 236 S CB -0.623 62.543 63.200 -0.057 0.000 0.766 236 S HN 0.434 nan 8.310 nan 0.000 0.528 237 S N 1.113 116.743 115.700 -0.118 0.000 2.562 237 S HA 0.129 4.598 4.470 -0.002 0.000 0.221 237 S C 0.607 175.036 174.600 -0.284 0.000 0.975 237 S CA 0.069 58.162 58.200 -0.179 0.000 0.918 237 S CB -0.121 62.970 63.200 -0.181 0.000 0.772 237 S HN 0.750 nan 8.310 nan 0.000 0.531 238 E N 1.319 121.384 120.200 -0.226 0.000 2.916 238 E HA 0.218 4.566 4.350 -0.002 0.000 0.217 238 E C -2.262 174.238 176.600 -0.167 0.000 1.100 238 E CA -2.139 54.145 56.400 -0.194 0.000 0.891 238 E CB 0.749 30.347 29.700 -0.170 0.000 1.311 238 E HN 0.039 nan 8.360 nan 0.000 0.421 239 P HA -0.118 nan 4.420 nan 0.000 0.216 239 P C -0.526 176.323 177.300 -0.752 0.000 1.154 239 P CA 1.381 64.216 63.100 -0.442 0.000 0.865 239 P CB 0.114 31.611 31.700 -0.339 0.000 0.789 240 F N -3.262 116.606 119.950 -0.137 0.000 2.588 240 F HA 0.433 4.958 4.527 -0.003 0.000 0.314 240 F C -2.298 173.474 175.800 -0.047 0.000 1.069 240 F CA -3.192 54.723 58.000 -0.141 0.000 0.931 240 F CB 0.913 39.778 39.000 -0.224 0.000 1.260 240 F HN -0.435 nan 8.300 nan 0.000 0.465 241 P HA 0.122 nan 4.420 nan 0.000 0.260 241 P C 0.657 178.028 177.300 0.118 0.000 1.185 241 P CA 1.384 64.550 63.100 0.110 0.000 0.763 241 P CB 0.289 32.050 31.700 0.102 0.000 0.776 242 G N 2.222 111.083 108.800 0.102 0.000 2.253 242 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.251 242 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.251 242 G C -0.228 174.810 174.900 0.230 0.000 0.998 242 G CA -0.393 44.791 45.100 0.141 0.000 0.621 242 G HN 0.461 nan 8.290 nan 0.000 0.524 243 L N 1.690 123.035 121.223 0.202 0.000 2.264 243 L HA 0.705 5.044 4.340 -0.002 0.000 0.289 243 L C 0.862 177.808 176.870 0.127 0.000 1.044 243 L CA -1.117 53.878 54.840 0.258 0.000 0.807 243 L CB 1.137 43.358 42.059 0.270 0.000 1.192 243 L HN 0.626 nan 8.230 nan 0.000 0.425 244 V N 0.688 120.664 119.914 0.103 0.000 3.166 244 V HA 1.001 5.119 4.120 -0.002 0.000 0.317 244 V C 0.571 176.585 176.094 -0.134 0.000 1.136 244 V CA -0.692 61.471 62.300 -0.229 0.000 1.035 244 V CB 1.114 32.608 31.823 -0.548 0.000 1.110 244 V HN 0.714 nan 8.190 nan 0.000 0.450 245 G N 0.283 108.915 108.800 -0.281 0.000 2.684 245 G HA2 0.378 4.337 3.960 -0.002 0.000 0.255 245 G HA3 0.378 4.337 3.960 -0.002 0.000 0.255 245 G C 0.588 175.608 174.900 0.200 0.000 1.219 245 G CA 0.198 45.336 45.100 0.063 0.000 0.901 245 G HN 1.015 nan 8.290 nan 0.000 0.548 246 S N -0.913 114.865 115.700 0.130 0.000 2.535 246 S HA 0.234 4.703 4.470 -0.002 0.000 0.214 246 S C 0.789 175.370 174.600 -0.031 0.000 0.980 246 S CA 0.374 58.602 58.200 0.045 0.000 0.907 246 S CB 0.035 63.252 63.200 0.028 0.000 0.790 246 S HN 0.946 nan 8.310 nan 0.000 0.510 247 S N 1.129 116.810 115.700 -0.032 0.000 2.556 247 S HA 0.744 5.213 4.470 -0.002 0.000 0.271 247 S C -1.252 173.166 174.600 -0.303 0.000 1.135 247 S CA -0.981 57.123 58.200 -0.160 0.000 0.858 247 S CB 1.520 64.652 63.200 -0.113 0.000 1.114 247 S HN 0.049 nan 8.310 nan 0.000 0.468 248 I N 1.346 121.671 120.570 -0.407 0.000 2.545 248 I HA 0.404 4.572 4.170 -0.002 0.000 0.292 248 I C -0.283 175.611 176.117 -0.372 0.000 1.040 248 I CA -0.896 60.081 61.300 -0.539 0.000 1.068 248 I CB 1.221 38.811 38.000 -0.683 0.000 1.251 248 I HN 0.793 nan 8.210 nan 0.000 0.424 249 N N 4.776 123.280 118.700 -0.326 0.000 2.475 249 N HA 0.241 4.980 4.740 -0.002 0.000 0.267 249 N C 1.255 176.572 175.510 -0.322 0.000 1.169 249 N CA -0.298 52.596 53.050 -0.260 0.000 0.947 249 N CB 1.687 40.057 38.487 -0.196 0.000 1.061 249 N HN 0.535 nan 8.380 nan 0.000 0.466 250 I N 1.905 122.289 120.570 -0.310 0.000 2.493 250 I HA -0.215 3.953 4.170 -0.002 0.000 0.254 250 I C 1.517 177.452 176.117 -0.303 0.000 1.160 250 I CA 0.843 61.918 61.300 -0.376 0.000 1.445 250 I CB -0.124 37.568 38.000 -0.513 0.000 1.086 250 I HN 0.542 nan 8.210 nan 0.000 0.433 251 N N 1.135 119.705 118.700 -0.218 0.000 2.142 251 N HA -0.167 4.572 4.740 -0.002 0.000 0.186 251 N C 1.125 176.539 175.510 -0.160 0.000 1.023 251 N CA 1.682 54.643 53.050 -0.149 0.000 0.852 251 N CB -0.060 38.372 38.487 -0.092 0.000 0.998 251 N HN 0.512 nan 8.380 nan 0.000 0.424 252 D N -3.127 117.154 120.400 -0.199 0.000 2.500 252 D HA 0.235 4.874 4.640 -0.002 0.000 0.218 252 D C 0.944 177.036 176.300 -0.346 0.000 1.140 252 D CA 0.388 54.274 54.000 -0.190 0.000 0.830 252 D CB -0.212 40.526 40.800 -0.104 0.000 1.055 252 D HN 0.111 nan 8.370 nan 0.000 0.512 253 G N 0.354 108.838 108.800 -0.527 0.000 2.153 253 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.252 253 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.252 253 G C -0.078 174.554 174.900 -0.445 0.000 0.994 253 G CA 0.200 44.778 45.100 -0.869 0.000 0.698 253 G HN 0.438 nan 8.290 nan 0.000 0.521 254 Q N -1.081 118.566 119.800 -0.256 0.000 2.214 254 Q HA 0.640 4.979 4.340 -0.002 0.000 0.251 254 Q C -0.137 175.779 176.000 -0.141 0.000 0.936 254 Q CA -0.811 54.947 55.803 -0.075 0.000 0.894 254 Q CB 1.077 29.806 28.738 -0.014 0.000 1.252 254 Q HN 0.185 nan 8.270 nan 0.000 0.448 255 F N 0.196 120.091 119.950 -0.090 0.000 2.471 255 F HA 0.143 4.668 4.527 -0.002 0.000 0.353 255 F C 0.976 176.723 175.800 -0.087 0.000 1.113 255 F CA 0.076 58.016 58.000 -0.100 0.000 1.262 255 F CB 0.783 39.730 39.000 -0.089 0.000 1.146 255 F HN 0.697 nan 8.300 nan 0.000 0.578 256 A N 1.532 124.372 122.820 0.034 0.000 2.267 256 A HA 0.228 4.547 4.320 -0.002 0.000 0.213 256 A C -0.233 177.364 177.584 0.021 0.000 1.192 256 A CA 0.591 52.628 52.037 -0.000 0.000 0.851 256 A CB -0.731 18.236 19.000 -0.055 0.000 0.881 256 A HN 0.835 nan 8.150 nan 0.000 0.494 257 D N -3.519 116.920 120.400 0.065 0.000 2.643 257 D HA 0.422 5.060 4.640 -0.002 0.000 0.283 257 D C -0.082 176.243 176.300 0.042 0.000 1.242 257 D CA 0.160 54.180 54.000 0.034 0.000 0.863 257 D CB 0.655 41.463 40.800 0.014 0.000 1.382 257 D HN -0.044 nan 8.370 nan 0.000 0.444 258 S N -1.366 114.333 115.700 -0.002 0.000 2.754 258 S HA 0.289 4.758 4.470 -0.002 0.000 0.247 258 S C -0.046 174.554 174.600 0.001 0.000 1.031 258 S CA -0.851 57.336 58.200 -0.021 0.000 1.014 258 S CB -0.300 62.869 63.200 -0.053 0.000 0.918 258 S HN 0.415 nan 8.310 nan 0.000 0.519 259 R N 1.355 121.865 120.500 0.017 0.000 2.296 259 R HA 0.467 4.806 4.340 -0.002 0.000 0.323 259 R C -0.860 175.503 176.300 0.105 0.000 1.067 259 R CA -0.205 55.916 56.100 0.035 0.000 0.946 259 R CB 0.770 31.081 30.300 0.019 0.000 0.991 259 R HN 0.174 nan 8.270 nan 0.000 0.448 260 V N 2.363 122.384 119.914 0.177 0.000 2.472 260 V HA 0.498 4.617 4.120 -0.002 0.000 0.290 260 V C 0.100 176.361 176.094 0.278 0.000 1.037 260 V CA -0.150 62.302 62.300 0.254 0.000 0.908 260 V CB 1.618 33.643 31.823 0.336 0.000 0.985 260 V HN 0.858 nan 8.190 nan 0.000 0.454 261 S N 2.724 118.616 115.700 0.321 0.000 2.597 261 S HA 0.427 4.895 4.470 -0.002 0.000 0.274 261 S C -1.563 173.315 174.600 0.462 0.000 1.132 261 S CA -0.473 57.947 58.200 0.367 0.000 0.835 261 S CB 0.991 64.338 63.200 0.245 0.000 1.092 261 S HN 0.586 nan 8.310 nan 0.000 0.457 262 W N 2.175 123.610 121.300 0.226 0.000 3.005 262 W HA 0.437 5.096 4.660 -0.002 0.000 0.374 262 W C 0.619 177.338 176.519 0.333 0.000 1.076 262 W CA -0.407 57.134 57.345 0.326 0.000 1.794 262 W CB -0.083 29.526 29.460 0.248 0.000 1.113 262 W HN 0.489 nan 8.180 nan 0.000 0.584 263 N N 0.182 119.114 118.700 0.387 0.000 2.294 263 N HA 0.183 4.921 4.740 -0.002 0.000 0.248 263 N C 0.753 176.375 175.510 0.185 0.000 1.300 263 N CA 0.420 53.619 53.050 0.249 0.000 0.925 263 N CB -0.137 38.433 38.487 0.138 0.000 1.188 263 N HN -0.042 nan 8.380 nan 0.000 0.512 264 G N -2.034 106.838 108.800 0.120 0.000 2.305 264 G HA2 0.344 4.303 3.960 -0.002 0.000 0.243 264 G HA3 0.344 4.303 3.960 -0.002 0.000 0.243 264 G C 0.987 175.900 174.900 0.022 0.000 1.288 264 G CA 0.347 45.485 45.100 0.064 0.000 0.901 264 G HN 0.799 nan 8.290 nan 0.000 0.516 265 G N 1.946 110.721 108.800 -0.042 0.000 2.254 265 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.225 265 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.225 265 G C 0.601 175.449 174.900 -0.087 0.000 1.003 265 G CA 0.850 45.895 45.100 -0.092 0.000 0.622 265 G HN 0.671 nan 8.290 nan 0.000 0.507 266 D N 0.334 120.732 120.400 -0.004 0.000 2.932 266 D HA 0.192 4.830 4.640 -0.002 0.000 0.294 266 D C 1.926 178.270 176.300 0.073 0.000 1.119 266 D CA 0.802 54.829 54.000 0.045 0.000 0.980 266 D CB -0.173 40.731 40.800 0.172 0.000 1.361 266 D HN 0.304 nan 8.370 nan 0.000 0.466 267 D N 1.117 121.605 120.400 0.147 0.000 3.146 267 D HA -0.348 4.290 4.640 -0.002 0.000 0.362 267 D C 1.713 177.912 176.300 -0.167 0.000 1.082 267 D CA 2.335 56.398 54.000 0.105 0.000 1.135 267 D CB -1.155 39.606 40.800 -0.065 0.000 1.068 267 D HN 0.089 nan 8.370 nan 0.000 0.500 268 S N -0.794 114.725 115.700 -0.302 0.000 2.400 268 S HA -0.214 4.255 4.470 -0.002 0.000 0.234 268 S C 1.457 175.928 174.600 -0.215 0.000 1.049 268 S CA 1.420 59.431 58.200 -0.314 0.000 1.039 268 S CB -0.758 62.309 63.200 -0.222 0.000 0.856 268 S HN 0.419 nan 8.310 nan 0.000 0.465 269 F N 1.233 121.000 119.950 -0.305 0.000 2.069 269 F HA -0.190 4.335 4.527 -0.002 0.000 0.298 269 F C 1.789 177.429 175.800 -0.266 0.000 1.113 269 F CA 1.589 59.386 58.000 -0.338 0.000 1.214 269 F CB -0.945 37.738 39.000 -0.529 0.000 0.978 269 F HN 0.294 nan 8.300 nan 0.000 0.474 270 Y N 0.443 120.509 120.300 -0.389 0.000 2.242 270 Y HA -0.165 4.383 4.550 -0.002 0.000 0.291 270 Y C 2.667 178.572 175.900 0.009 0.000 1.137 270 Y CA 1.501 59.357 58.100 -0.407 0.000 1.181 270 Y CB -0.857 37.190 38.460 -0.688 0.000 0.989 270 Y HN 0.253 nan 8.280 nan 0.000 0.527 271 E N -0.226 120.129 120.200 0.258 0.000 2.058 271 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 271 E C 1.488 178.284 176.600 0.325 0.000 0.997 271 E CA 1.477 58.107 56.400 0.383 0.000 0.801 271 E CB -0.286 29.562 29.700 0.246 0.000 0.746 271 E HN 0.479 nan 8.360 nan 0.000 0.450 272 Y N -0.003 120.288 120.300 -0.013 0.000 2.509 272 Y HA -0.074 4.475 4.550 -0.002 0.000 0.293 272 Y C 1.976 177.864 175.900 -0.020 0.000 1.133 272 Y CA 0.199 58.290 58.100 -0.016 0.000 1.283 272 Y CB -0.232 38.232 38.460 0.007 0.000 1.001 272 Y HN 0.141 nan 8.280 nan 0.000 0.555 273 L N -0.450 120.810 121.223 0.061 0.000 1.970 273 L HA -0.228 4.110 4.340 -0.002 0.000 0.212 273 L C 2.366 179.285 176.870 0.081 0.000 1.071 273 L CA 1.560 56.448 54.840 0.079 0.000 0.751 273 L CB -1.223 40.860 42.059 0.041 0.000 0.889 273 L HN 0.182 nan 8.230 nan 0.000 0.432 274 I N -1.003 119.455 120.570 -0.188 0.000 2.353 274 I HA -0.220 3.949 4.170 -0.002 0.000 0.248 274 I C 2.346 178.388 176.117 -0.124 0.000 1.119 274 I CA 1.375 62.446 61.300 -0.381 0.000 1.417 274 I CB -0.321 36.957 38.000 -1.204 0.000 1.078 274 I HN 0.177 nan 8.210 nan 0.000 0.421 275 K N -0.509 119.833 120.400 -0.095 0.000 2.147 275 K HA -0.142 4.176 4.320 -0.002 0.000 0.205 275 K C 1.992 178.543 176.600 -0.081 0.000 1.049 275 K CA 1.312 57.562 56.287 -0.063 0.000 0.936 275 K CB -0.188 32.258 32.500 -0.091 0.000 0.722 275 K HN 0.264 nan 8.250 nan 0.000 0.446 276 M N -0.406 119.116 119.600 -0.130 0.000 2.175 276 M HA -0.162 4.317 4.480 -0.002 0.000 0.264 276 M C 2.039 178.316 176.300 -0.039 0.000 1.063 276 M CA 1.448 56.573 55.300 -0.292 0.000 1.119 276 M CB -0.801 31.433 32.600 -0.610 0.000 1.377 276 M HN 0.146 nan 8.290 nan 0.000 0.415 277 Y N 0.765 121.052 120.300 -0.022 0.000 2.224 277 Y HA -0.146 4.402 4.550 -0.003 0.000 0.289 277 Y C 2.166 178.098 175.900 0.053 0.000 1.146 277 Y CA 1.282 59.424 58.100 0.070 0.000 1.182 277 Y CB -0.346 38.145 38.460 0.051 0.000 0.983 277 Y HN -0.055 nan 8.280 nan 0.000 0.524 278 V N -0.349 119.554 119.914 -0.019 0.000 2.515 278 V HA -0.268 3.850 4.120 -0.002 0.000 0.250 278 V C 2.011 178.063 176.094 -0.071 0.000 1.058 278 V CA 1.959 64.207 62.300 -0.088 0.000 1.064 278 V CB -1.062 30.776 31.823 0.026 0.000 0.675 278 V HN 0.562 nan 8.190 nan 0.000 0.461 279 Y N 1.061 121.290 120.300 -0.118 0.000 2.145 279 Y HA -0.114 4.435 4.550 -0.002 0.000 0.286 279 Y C 1.119 176.985 175.900 -0.056 0.000 1.145 279 Y CA 1.910 59.950 58.100 -0.100 0.000 1.148 279 Y CB 0.372 38.746 38.460 -0.142 0.000 0.981 279 Y HN 0.326 nan 8.280 nan 0.000 0.507 280 D N -0.895 119.485 120.400 -0.034 0.000 2.351 280 D HA 0.148 4.786 4.640 -0.002 0.000 0.235 280 D C -2.342 173.927 176.300 -0.051 0.000 1.331 280 D CA -1.590 52.352 54.000 -0.097 0.000 0.959 280 D CB 1.285 42.087 40.800 0.004 0.000 1.432 280 D HN 0.028 nan 8.370 nan 0.000 0.544 281 P HA -0.145 nan 4.420 nan 0.000 0.220 281 P C 1.242 178.511 177.300 -0.052 0.000 1.148 281 P CA 0.596 63.470 63.100 -0.377 0.000 0.803 281 P CB 0.636 31.948 31.700 -0.647 0.000 0.782 282 K N 0.216 120.560 120.400 -0.094 0.000 2.116 282 K HA -0.055 4.264 4.320 -0.002 0.000 0.203 282 K C 2.310 178.836 176.600 -0.123 0.000 1.052 282 K CA 0.706 56.949 56.287 -0.074 0.000 0.952 282 K CB 0.016 32.459 32.500 -0.095 0.000 0.729 282 K HN -0.024 nan 8.250 nan 0.000 0.446 283 R N -0.951 119.397 120.500 -0.252 0.000 2.140 283 R HA 0.069 4.407 4.340 -0.002 0.000 0.213 283 R C 0.411 176.299 176.300 -0.687 0.000 1.059 283 R CA 0.572 56.339 56.100 -0.556 0.000 1.000 283 R CB 0.300 30.045 30.300 -0.925 0.000 0.910 283 R HN 0.057 nan 8.270 nan 0.000 0.455 284 F N 0.111 120.053 119.950 -0.013 0.000 2.928 284 F HA 0.231 4.757 4.527 -0.002 0.000 0.337 284 F C 1.336 177.279 175.800 0.239 0.000 1.259 284 F CA -0.436 57.550 58.000 -0.022 0.000 1.267 284 F CB 0.499 39.285 39.000 -0.357 0.000 0.986 284 F HN 0.001 nan 8.300 nan 0.000 0.507 285 E N 0.293 120.696 120.200 0.338 0.000 2.110 285 E HA -0.157 4.191 4.350 -0.002 0.000 0.193 285 E C 1.670 178.437 176.600 0.278 0.000 0.988 285 E CA 1.734 58.340 56.400 0.344 0.000 0.804 285 E CB 0.184 30.020 29.700 0.227 0.000 0.745 285 E HN 0.334 nan 8.360 nan 0.000 0.458 286 T N 0.116 114.860 114.554 0.318 0.000 2.833 286 T HA -0.161 4.187 4.350 -0.002 0.000 0.269 286 T C 1.163 176.066 174.700 0.338 0.000 1.054 286 T CA 1.243 63.517 62.100 0.291 0.000 1.135 286 T CB -0.349 68.688 68.868 0.281 0.000 0.869 286 T HN 0.281 nan 8.240 nan 0.000 0.466 287 Y N 1.671 122.097 120.300 0.209 0.000 2.145 287 Y HA -0.060 4.488 4.550 -0.003 0.000 0.286 287 Y C 2.451 178.432 175.900 0.134 0.000 1.145 287 Y CA 0.659 58.863 58.100 0.174 0.000 1.148 287 Y CB -0.512 38.062 38.460 0.189 0.000 0.981 287 Y HN 0.146 nan 8.280 nan 0.000 0.507 288 K N 0.399 120.950 120.400 0.251 0.000 2.009 288 K HA -0.225 4.094 4.320 -0.002 0.000 0.210 288 K C 1.511 178.178 176.600 0.111 0.000 1.049 288 K CA 2.134 58.435 56.287 0.022 0.000 0.929 288 K CB -0.296 31.891 32.500 -0.522 0.000 0.714 288 K HN 0.175 nan 8.250 nan 0.000 0.440 289 D N 0.485 120.940 120.400 0.092 0.000 2.133 289 D HA -0.169 4.469 4.640 -0.002 0.000 0.195 289 D C 2.125 178.498 176.300 0.122 0.000 0.997 289 D CA 0.975 55.035 54.000 0.100 0.000 0.840 289 D CB -0.140 40.714 40.800 0.090 0.000 0.947 289 D HN 0.234 nan 8.370 nan 0.000 0.452 290 R N -0.485 120.093 120.500 0.131 0.000 2.092 290 R HA -0.124 4.215 4.340 -0.002 0.000 0.231 290 R C 2.201 178.584 176.300 0.139 0.000 1.119 290 R CA 0.621 56.791 56.100 0.116 0.000 0.970 290 R CB -0.718 29.631 30.300 0.082 0.000 0.864 290 R HN 0.368 nan 8.270 nan 0.000 0.440 291 W N 1.025 122.315 121.300 -0.018 0.000 2.418 291 W HA -0.135 4.523 4.660 -0.003 0.000 0.292 291 W C 1.834 178.304 176.519 -0.081 0.000 1.213 291 W CA 0.805 58.119 57.345 -0.052 0.000 1.283 291 W CB -0.108 29.302 29.460 -0.084 0.000 1.119 291 W HN -0.253 nan 8.180 nan 0.000 0.542 292 V N 0.827 120.822 119.914 0.134 0.000 2.295 292 V HA -0.324 3.795 4.120 -0.002 0.000 0.246 292 V C 2.278 178.318 176.094 -0.090 0.000 1.049 292 V CA 1.716 64.029 62.300 0.023 0.000 1.024 292 V CB -1.143 30.814 31.823 0.224 0.000 0.648 292 V HN 0.134 nan 8.190 nan 0.000 0.447 293 L N 0.375 121.588 121.223 -0.016 0.000 1.989 293 L HA -0.149 4.190 4.340 -0.002 0.000 0.211 293 L C 2.614 179.450 176.870 -0.057 0.000 1.071 293 L CA 2.407 57.248 54.840 0.003 0.000 0.749 293 L CB -1.364 40.724 42.059 0.049 0.000 0.890 293 L HN 0.299 nan 8.230 nan 0.000 0.431 294 A N -0.957 121.801 122.820 -0.103 0.000 1.883 294 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 294 A C 2.468 179.893 177.584 -0.265 0.000 1.186 294 A CA 2.110 54.080 52.037 -0.112 0.000 0.624 294 A CB -1.038 17.923 19.000 -0.065 0.000 0.822 294 A HN 0.451 nan 8.150 nan 0.000 0.444 295 A N -0.169 122.234 122.820 -0.696 0.000 1.858 295 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 295 A C 1.942 179.352 177.584 -0.289 0.000 1.190 295 A CA 1.728 53.213 52.037 -0.920 0.000 0.617 295 A CB -0.625 17.111 19.000 -2.107 0.000 0.827 295 A HN 0.652 nan 8.150 nan 0.000 0.443 296 E N -0.194 119.927 120.200 -0.131 0.000 2.077 296 E HA -0.109 4.239 4.350 -0.002 0.000 0.193 296 E C 2.268 178.810 176.600 -0.096 0.000 0.989 296 E CA 1.308 57.711 56.400 0.006 0.000 0.800 296 E CB -0.198 29.542 29.700 0.066 0.000 0.746 296 E HN 0.550 nan 8.360 nan 0.000 0.452 297 S N 0.325 115.987 115.700 -0.062 0.000 2.402 297 S HA -0.099 4.370 4.470 -0.002 0.000 0.229 297 S C 2.077 176.608 174.600 -0.116 0.000 1.021 297 S CA 1.166 59.348 58.200 -0.031 0.000 0.974 297 S CB -0.166 63.089 63.200 0.090 0.000 0.800 297 S HN 0.270 nan 8.310 nan 0.000 0.484 298 T N 2.435 116.927 114.554 -0.104 0.000 2.777 298 T HA 0.094 4.443 4.350 -0.002 0.000 0.266 298 T C 1.717 176.222 174.700 -0.325 0.000 1.040 298 T CA 0.868 62.887 62.100 -0.136 0.000 1.141 298 T CB -0.298 68.528 68.868 -0.069 0.000 0.868 298 T HN 0.308 nan 8.240 nan 0.000 0.444 299 I N 0.600 120.885 120.570 -0.473 0.000 2.286 299 I HA -0.140 4.028 4.170 -0.002 0.000 0.248 299 I C 2.520 178.312 176.117 -0.542 0.000 1.115 299 I CA 1.116 61.914 61.300 -0.837 0.000 1.392 299 I CB -0.148 37.380 38.000 -0.787 0.000 1.065 299 I HN 0.088 nan 8.210 nan 0.000 0.418 300 K N 0.104 120.225 120.400 -0.463 0.000 2.167 300 K HA -0.085 4.233 4.320 -0.002 0.000 0.203 300 K C 1.663 177.839 176.600 -0.707 0.000 1.052 300 K CA 1.660 57.608 56.287 -0.566 0.000 0.956 300 K CB -0.048 32.060 32.500 -0.653 0.000 0.735 300 K HN 0.431 nan 8.250 nan 0.000 0.451 301 H N -1.844 117.004 119.070 -0.369 0.000 2.800 301 H HA 0.291 4.846 4.556 -0.002 0.000 0.257 301 H C 1.144 176.380 175.328 -0.155 0.000 0.967 301 H CA 0.403 56.213 56.048 -0.396 0.000 1.192 301 H CB 0.598 29.760 29.762 -1.000 0.000 1.441 301 H HN -0.066 nan 8.280 nan 0.000 0.461 302 L N 0.576 121.780 121.223 -0.032 0.000 2.477 302 L HA 0.090 4.429 4.340 -0.002 0.000 0.220 302 L C 0.830 177.724 176.870 0.040 0.000 1.106 302 L CA 0.058 54.950 54.840 0.087 0.000 0.851 302 L CB 0.075 42.164 42.059 0.050 0.000 0.994 302 L HN 0.071 nan 8.230 nan 0.000 0.462 303 K N 1.343 121.704 120.400 -0.065 0.000 2.511 303 K HA 0.014 4.332 4.320 -0.002 0.000 0.280 303 K C -0.185 176.338 176.600 -0.127 0.000 1.008 303 K CA 0.345 56.586 56.287 -0.076 0.000 1.050 303 K CB 0.490 32.916 32.500 -0.123 0.000 0.889 303 K HN -0.022 nan 8.250 nan 0.000 0.484 304 S N 2.926 118.499 115.700 -0.211 0.000 2.536 304 S HA 0.354 4.823 4.470 -0.002 0.000 0.271 304 S C -1.970 172.380 174.600 -0.416 0.000 1.134 304 S CA -0.870 57.253 58.200 -0.129 0.000 0.897 304 S CB 0.709 64.105 63.200 0.327 0.000 1.094 304 S HN 0.726 nan 8.310 nan 0.000 0.473 305 H N 2.076 121.146 119.070 0.001 0.000 2.538 305 H HA 0.501 5.055 4.556 -0.002 0.000 0.353 305 H C -2.600 172.737 175.328 0.016 0.000 1.109 305 H CA -1.628 54.356 56.048 -0.107 0.000 1.192 305 H CB 1.500 31.214 29.762 -0.080 0.000 1.555 305 H HN 0.351 nan 8.280 nan 0.000 0.518 306 P HA 0.001 nan 4.420 nan 0.000 0.271 306 P C 0.691 178.137 177.300 0.244 0.000 1.216 306 P CA -0.522 62.743 63.100 0.276 0.000 0.776 306 P CB 1.091 32.925 31.700 0.223 0.000 0.881 307 K N 1.359 121.966 120.400 0.345 0.000 2.032 307 K HA -0.106 4.213 4.320 -0.002 0.000 0.209 307 K C 1.774 178.443 176.600 0.115 0.000 1.048 307 K CA 2.137 58.569 56.287 0.243 0.000 0.927 307 K CB -0.885 31.808 32.500 0.322 0.000 0.712 307 K HN 0.584 nan 8.250 nan 0.000 0.441 308 S N 0.176 115.888 115.700 0.020 0.000 2.522 308 S HA 0.035 4.504 4.470 -0.002 0.000 0.227 308 S C 0.749 175.261 174.600 -0.146 0.000 0.986 308 S CA 0.249 58.356 58.200 -0.156 0.000 0.929 308 S CB 0.173 63.061 63.200 -0.520 0.000 0.769 308 S HN 0.038 nan 8.310 nan 0.000 0.529 309 R N 0.896 121.339 120.500 -0.096 0.000 2.687 309 R HA 0.320 4.658 4.340 -0.002 0.000 0.264 309 R C -2.801 173.452 176.300 -0.077 0.000 1.715 309 R CA -1.703 54.337 56.100 -0.101 0.000 1.633 309 R CB 0.582 30.810 30.300 -0.120 0.000 1.353 309 R HN 0.192 nan 8.270 nan 0.000 0.653 310 P HA -0.171 nan 4.420 nan 0.000 0.220 310 P C 0.767 177.945 177.300 -0.204 0.000 1.144 310 P CA 1.240 64.268 63.100 -0.120 0.000 0.800 310 P CB 0.290 31.913 31.700 -0.129 0.000 0.772 311 D N -1.525 118.783 120.400 -0.154 0.000 2.363 311 D HA -0.053 4.586 4.640 -0.002 0.000 0.220 311 D C 0.555 176.766 176.300 -0.149 0.000 0.994 311 D CA 0.449 54.359 54.000 -0.151 0.000 0.890 311 D CB -0.302 40.425 40.800 -0.121 0.000 0.906 311 D HN 0.208 nan 8.370 nan 0.000 0.530 312 L N 0.357 121.470 121.223 -0.183 0.000 2.334 312 L HA 0.397 4.736 4.340 -0.002 0.000 0.275 312 L C -0.138 176.467 176.870 -0.442 0.000 1.036 312 L CA -0.427 54.188 54.840 -0.374 0.000 0.807 312 L CB 2.019 43.772 42.059 -0.510 0.000 1.231 312 L HN -0.238 nan 8.230 nan 0.000 0.438 313 T N 2.237 116.382 114.554 -0.682 0.000 2.841 313 T HA 0.637 4.985 4.350 -0.002 0.000 0.285 313 T C -0.737 173.426 174.700 -0.895 0.000 0.991 313 T CA -0.306 61.374 62.100 -0.700 0.000 0.966 313 T CB 0.891 69.469 68.868 -0.483 0.000 0.962 313 T HN 0.183 nan 8.240 nan 0.000 0.438 314 F N 1.105 120.759 119.950 -0.492 0.000 2.631 314 F HA 0.655 5.181 4.527 -0.002 0.000 0.328 314 F C -0.342 175.317 175.800 -0.235 0.000 1.067 314 F CA -1.514 56.225 58.000 -0.434 0.000 0.969 314 F CB 1.480 39.945 39.000 -0.892 0.000 1.332 314 F HN 0.132 nan 8.300 nan 0.000 0.490 315 L N 1.333 122.654 121.223 0.163 0.000 2.325 315 L HA 0.532 4.871 4.340 -0.002 0.000 0.278 315 L C -0.143 176.954 176.870 0.379 0.000 1.023 315 L CA -0.591 54.338 54.840 0.148 0.000 0.811 315 L CB 1.928 43.961 42.059 -0.042 0.000 1.249 315 L HN 0.739 nan 8.230 nan 0.000 0.431 316 S N 0.976 116.899 115.700 0.371 0.000 2.745 316 S HA 0.622 5.091 4.470 -0.002 0.000 0.292 316 S C -0.259 174.520 174.600 0.299 0.000 1.133 316 S CA -0.726 57.702 58.200 0.380 0.000 0.998 316 S CB 1.910 65.381 63.200 0.451 0.000 1.087 316 S HN 0.482 nan 8.310 nan 0.000 0.551 317 S N 0.227 116.068 115.700 0.235 0.000 2.593 317 S HA 0.608 5.077 4.470 -0.002 0.000 0.297 317 S C -1.608 173.108 174.600 0.193 0.000 1.112 317 S CA -0.507 57.819 58.200 0.210 0.000 1.043 317 S CB 0.782 64.056 63.200 0.122 0.000 1.054 317 S HN 0.670 nan 8.310 nan 0.000 0.516 318 Y N 0.792 121.095 120.300 0.004 0.000 2.391 318 Y HA 0.581 5.130 4.550 -0.002 0.000 0.341 318 Y C 0.434 176.275 175.900 -0.097 0.000 0.965 318 Y CA -0.261 57.739 58.100 -0.166 0.000 1.067 318 Y CB 1.850 40.230 38.460 -0.132 0.000 1.199 318 Y HN 0.667 nan 8.280 nan 0.000 0.450 319 S N 2.596 117.909 115.700 -0.646 0.000 3.169 319 S HA 0.306 4.775 4.470 -0.002 0.000 0.174 319 S C -0.386 173.815 174.600 -0.665 0.000 0.696 319 S CA -0.176 57.752 58.200 -0.454 0.000 0.819 319 S CB 0.128 63.165 63.200 -0.272 0.000 0.867 319 S HN 0.736 nan 8.310 nan 0.000 0.680 320 N N 1.335 119.681 118.700 -0.590 0.000 2.886 320 N HA 0.433 5.171 4.740 -0.002 0.000 0.285 320 N C -0.608 174.634 175.510 -0.446 0.000 1.706 320 N CA -0.008 52.776 53.050 -0.443 0.000 0.904 320 N CB 0.774 39.125 38.487 -0.227 0.000 1.224 320 N HN 0.430 nan 8.380 nan 0.000 0.488 321 R N -1.578 118.467 120.500 -0.757 0.000 3.603 321 R HA -0.202 4.137 4.340 -0.002 0.000 0.479 321 R C 0.087 176.266 176.300 -0.201 0.000 0.745 321 R CA 0.938 56.904 56.100 -0.224 0.000 1.476 321 R CB -1.367 28.931 30.300 -0.003 0.000 2.147 321 R HN 0.348 nan 8.270 nan 0.000 0.447 322 N N 0.489 118.940 118.700 -0.415 0.000 2.498 322 N HA 0.293 5.031 4.740 -0.002 0.000 0.287 322 N C -1.166 174.177 175.510 -0.278 0.000 1.097 322 N CA -0.212 52.729 53.050 -0.183 0.000 0.973 322 N CB 0.570 38.972 38.487 -0.141 0.000 1.153 322 N HN 0.083 nan 8.380 nan 0.000 0.472 323 Y N 0.557 120.888 120.300 0.052 0.000 2.360 323 Y HA 0.266 4.815 4.550 -0.002 0.000 0.337 323 Y C -0.209 175.702 175.900 0.018 0.000 1.039 323 Y CA -0.789 57.371 58.100 0.101 0.000 1.109 323 Y CB 1.445 40.003 38.460 0.163 0.000 1.201 323 Y HN 0.483 nan 8.280 nan 0.000 0.458 324 D N 3.007 123.478 120.400 0.120 0.000 2.392 324 D HA 0.221 4.859 4.640 -0.002 0.000 0.228 324 D C -1.060 175.164 176.300 -0.128 0.000 1.074 324 D CA -0.417 53.573 54.000 -0.017 0.000 0.838 324 D CB 0.957 41.736 40.800 -0.035 0.000 1.067 324 D HN 0.337 nan 8.370 nan 0.000 0.511 325 L N 3.711 124.740 121.223 -0.323 0.000 2.583 325 L HA 0.252 4.591 4.340 -0.002 0.000 0.239 325 L C 0.070 176.026 176.870 -1.523 0.000 1.347 325 L CA -0.020 54.263 54.840 -0.928 0.000 1.246 325 L CB -0.969 40.563 42.059 -0.878 0.000 1.496 325 L HN 0.382 nan 8.230 nan 0.000 0.413 326 S N -1.884 113.165 115.700 -1.084 0.000 2.596 326 S HA 0.884 5.352 4.470 -0.002 0.000 0.270 326 S C -0.513 173.804 174.600 -0.471 0.000 1.155 326 S CA -0.734 56.969 58.200 -0.828 0.000 0.827 326 S CB 2.420 65.362 63.200 -0.429 0.000 1.130 326 S HN 0.087 nan 8.310 nan 0.000 0.467 327 S N -0.246 115.067 115.700 -0.644 0.000 2.776 327 S HA 0.705 5.173 4.470 -0.002 0.000 0.292 327 S C -1.971 172.004 174.600 -1.042 0.000 1.187 327 S CA -0.667 57.109 58.200 -0.708 0.000 0.834 327 S CB 1.709 64.522 63.200 -0.646 0.000 1.199 327 S HN 0.851 nan 8.310 nan 0.000 0.514 328 Q N 0.205 119.552 119.800 -0.755 0.000 2.456 328 Q HA 0.400 4.738 4.340 -0.002 0.000 0.283 328 Q C 0.047 176.008 176.000 -0.066 0.000 1.084 328 Q CA -0.953 54.606 55.803 -0.406 0.000 0.801 328 Q CB 1.019 29.708 28.738 -0.081 0.000 1.434 328 Q HN 0.805 nan 8.270 nan 0.000 0.419 329 H N 1.360 120.562 119.070 0.221 0.000 2.387 329 H HA -0.080 4.474 4.556 -0.002 0.000 0.299 329 H C 1.499 176.986 175.328 0.265 0.000 1.099 329 H CA 1.863 58.152 56.048 0.401 0.000 1.315 329 H CB 0.299 30.278 29.762 0.362 0.000 1.380 329 H HN 0.626 nan 8.280 nan 0.000 0.513 330 L N 0.141 121.580 121.223 0.360 0.000 2.043 330 L HA -0.203 4.135 4.340 -0.002 0.000 0.212 330 L C 2.569 179.667 176.870 0.380 0.000 1.075 330 L CA 1.920 56.938 54.840 0.297 0.000 0.752 330 L CB -0.602 41.570 42.059 0.188 0.000 0.891 330 L HN 0.288 nan 8.230 nan 0.000 0.432 331 T N -1.865 112.886 114.554 0.328 0.000 2.929 331 T HA -0.173 4.175 4.350 -0.002 0.000 0.271 331 T C 1.754 176.642 174.700 0.313 0.000 1.085 331 T CA 1.021 63.363 62.100 0.404 0.000 1.125 331 T CB -0.547 68.458 68.868 0.228 0.000 0.874 331 T HN 0.406 nan 8.240 nan 0.000 0.494 332 c N 2.196 120.935 118.600 0.231 0.000 2.460 332 c HA 0.030 4.599 4.570 -0.002 0.000 0.291 332 c C 2.236 176.365 174.090 0.065 0.000 1.493 332 c CA -0.365 56.014 56.329 0.083 0.000 1.748 332 c CB -2.323 40.158 42.510 -0.048 0.000 1.656 332 c HN 0.789 nan 8.230 nan 0.000 0.576 333 F N 3.171 123.199 119.950 0.131 0.000 2.502 333 F HA -0.056 4.470 4.527 -0.002 0.000 0.298 333 F C 1.784 177.715 175.800 0.219 0.000 1.111 333 F CA 1.337 59.431 58.000 0.156 0.000 1.445 333 F CB -0.802 38.322 39.000 0.206 0.000 1.081 333 F HN 0.266 nan 8.300 nan 0.000 0.558 334 D N 0.938 120.810 120.400 -0.879 0.000 2.133 334 D HA -0.183 4.455 4.640 -0.002 0.000 0.195 334 D C 2.333 178.524 176.300 -0.183 0.000 0.997 334 D CA 1.591 55.171 54.000 -0.700 0.000 0.840 334 D CB -1.473 39.040 40.800 -0.478 0.000 0.947 334 D HN 0.364 nan 8.370 nan 0.000 0.452 335 G N 0.332 109.032 108.800 -0.167 0.000 2.446 335 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.217 335 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.217 335 G C 1.783 176.683 174.900 -0.001 0.000 1.168 335 G CA 1.163 46.207 45.100 -0.093 0.000 0.771 335 G HN 0.526 nan 8.290 nan 0.000 0.551 336 G N 0.127 108.913 108.800 -0.024 0.000 2.422 336 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.218 336 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.218 336 G C 2.069 176.809 174.900 -0.267 0.000 1.146 336 G CA 1.530 46.543 45.100 -0.145 0.000 0.769 336 G HN 0.491 nan 8.290 nan 0.000 0.547 337 S N -0.203 115.484 115.700 -0.021 0.000 2.356 337 S HA -0.049 4.419 4.470 -0.002 0.000 0.223 337 S C 2.084 176.779 174.600 0.158 0.000 1.032 337 S CA 1.045 59.308 58.200 0.104 0.000 1.005 337 S CB -0.387 63.044 63.200 0.385 0.000 0.867 337 S HN 0.290 nan 8.310 nan 0.000 0.449 338 F N 1.460 121.519 119.950 0.182 0.000 2.171 338 F HA 0.033 4.559 4.527 -0.003 0.000 0.300 338 F C 2.027 177.934 175.800 0.178 0.000 1.090 338 F CA 0.928 59.085 58.000 0.263 0.000 1.293 338 F CB -0.308 38.782 39.000 0.150 0.000 1.013 338 F HN 0.194 nan 8.300 nan 0.000 0.486 339 L N -0.889 120.456 121.223 0.203 0.000 2.056 339 L HA -0.211 4.127 4.340 -0.002 0.000 0.207 339 L C 2.462 179.353 176.870 0.035 0.000 1.078 339 L CA 0.848 55.748 54.840 0.099 0.000 0.749 339 L CB -0.549 41.525 42.059 0.024 0.000 0.901 339 L HN 0.192 nan 8.230 nan 0.000 0.433 340 L N -0.436 120.722 121.223 -0.107 0.000 2.005 340 L HA -0.137 4.201 4.340 -0.002 0.000 0.207 340 L C 2.431 179.240 176.870 -0.103 0.000 1.072 340 L CA 1.844 56.611 54.840 -0.122 0.000 0.744 340 L CB -0.742 41.161 42.059 -0.261 0.000 0.895 340 L HN 0.327 nan 8.230 nan 0.000 0.433 341 G N -1.103 107.543 108.800 -0.256 0.000 2.422 341 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 341 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 341 G C 1.450 176.412 174.900 0.103 0.000 1.146 341 G CA 0.644 45.512 45.100 -0.387 0.000 0.769 341 G HN 0.558 nan 8.290 nan 0.000 0.547 342 G N -0.171 108.791 108.800 0.270 0.000 2.421 342 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.216 342 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.216 342 G C 1.809 176.829 174.900 0.200 0.000 1.171 342 G CA 1.800 47.120 45.100 0.366 0.000 0.775 342 G HN 0.435 nan 8.290 nan 0.000 0.543 343 T N -0.305 114.327 114.554 0.129 0.000 2.904 343 T HA -0.015 4.333 4.350 -0.002 0.000 0.267 343 T C 2.476 177.232 174.700 0.092 0.000 1.059 343 T CA 1.303 63.458 62.100 0.092 0.000 1.137 343 T CB -0.158 68.751 68.868 0.068 0.000 0.879 343 T HN -0.000 nan 8.240 nan 0.000 0.467 344 V N 1.194 121.165 119.914 0.096 0.000 2.427 344 V HA 0.047 4.165 4.120 -0.002 0.000 0.248 344 V C 2.300 178.485 176.094 0.152 0.000 1.051 344 V CA 1.402 63.772 62.300 0.117 0.000 1.048 344 V CB -0.339 31.558 31.823 0.124 0.000 0.666 344 V HN 0.490 nan 8.190 nan 0.000 0.456 345 L N -0.850 120.467 121.223 0.157 0.000 2.607 345 L HA 0.232 4.570 4.340 -0.002 0.000 0.228 345 L C 0.833 177.777 176.870 0.123 0.000 1.123 345 L CA 0.224 55.160 54.840 0.160 0.000 0.890 345 L CB -0.102 42.080 42.059 0.206 0.000 1.103 345 L HN 0.305 nan 8.230 nan 0.000 0.468 346 D N 1.837 122.303 120.400 0.111 0.000 2.716 346 D HA -0.162 4.476 4.640 -0.002 0.000 0.239 346 D C -0.185 176.143 176.300 0.047 0.000 1.125 346 D CA 0.479 54.522 54.000 0.072 0.000 0.681 346 D CB -0.085 40.746 40.800 0.052 0.000 1.070 346 D HN 0.161 nan 8.370 nan 0.000 0.432 347 R N 1.194 121.735 120.500 0.069 0.000 2.278 347 R HA 0.134 4.472 4.340 -0.002 0.000 0.322 347 R C 1.178 177.475 176.300 -0.006 0.000 1.058 347 R CA -0.458 55.614 56.100 -0.047 0.000 0.991 347 R CB 1.425 31.614 30.300 -0.184 0.000 1.140 347 R HN 0.219 nan 8.270 nan 0.000 0.518 348 Q N 2.004 121.789 119.800 -0.024 0.000 2.226 348 Q HA -0.175 4.163 4.340 -0.002 0.000 0.204 348 Q C 1.078 177.089 176.000 0.017 0.000 0.975 348 Q CA 2.144 57.953 55.803 0.009 0.000 0.866 348 Q CB 0.210 28.943 28.738 -0.008 0.000 0.915 348 Q HN 0.563 nan 8.270 nan 0.000 0.440 349 D N -0.987 119.374 120.400 -0.065 0.000 2.144 349 D HA -0.180 4.458 4.640 -0.002 0.000 0.200 349 D C 1.296 177.687 176.300 0.152 0.000 0.978 349 D CA 0.918 54.892 54.000 -0.042 0.000 0.833 349 D CB -0.676 40.017 40.800 -0.179 0.000 0.961 349 D HN 0.283 nan 8.370 nan 0.000 0.470 350 F N 0.964 121.029 119.950 0.192 0.000 2.206 350 F HA 0.148 4.673 4.527 -0.002 0.000 0.298 350 F C 2.523 178.516 175.800 0.321 0.000 1.090 350 F CA -0.300 57.919 58.000 0.365 0.000 1.323 350 F CB -0.691 38.562 39.000 0.423 0.000 1.028 350 F HN -0.055 nan 8.300 nan 0.000 0.492 351 I N -0.132 120.659 120.570 0.369 0.000 2.179 351 I HA -0.284 3.884 4.170 -0.002 0.000 0.242 351 I C 2.056 178.253 176.117 0.133 0.000 1.088 351 I CA 1.372 62.798 61.300 0.209 0.000 1.357 351 I CB -0.436 37.638 38.000 0.123 0.000 1.051 351 I HN 0.001 nan 8.210 nan 0.000 0.409 352 D N 0.600 121.075 120.400 0.125 0.000 2.123 352 D HA -0.221 4.417 4.640 -0.002 0.000 0.196 352 D C 1.926 178.267 176.300 0.068 0.000 0.992 352 D CA 1.384 55.429 54.000 0.075 0.000 0.833 352 D CB -0.362 40.479 40.800 0.068 0.000 0.954 352 D HN 0.236 nan 8.370 nan 0.000 0.455 353 F N 1.383 121.304 119.950 -0.048 0.000 2.186 353 F HA 0.039 4.565 4.527 -0.002 0.000 0.299 353 F C 2.257 177.881 175.800 -0.292 0.000 1.090 353 F CA 1.479 59.358 58.000 -0.203 0.000 1.307 353 F CB -0.427 38.399 39.000 -0.290 0.000 1.019 353 F HN -0.047 nan 8.300 nan 0.000 0.489 354 G N 0.600 109.315 108.800 -0.141 0.000 2.422 354 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.218 354 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.218 354 G C 1.790 176.558 174.900 -0.221 0.000 1.146 354 G CA 1.020 46.014 45.100 -0.177 0.000 0.769 354 G HN 0.420 nan 8.290 nan 0.000 0.547 355 L N -0.027 121.104 121.223 -0.154 0.000 2.141 355 L HA -0.031 4.307 4.340 -0.002 0.000 0.209 355 L C 2.851 179.637 176.870 -0.140 0.000 1.094 355 L CA 1.037 55.798 54.840 -0.132 0.000 0.763 355 L CB -0.354 41.659 42.059 -0.077 0.000 0.908 355 L HN 0.306 nan 8.230 nan 0.000 0.437 356 E N 0.179 120.224 120.200 -0.258 0.000 2.072 356 E HA -0.188 4.160 4.350 -0.002 0.000 0.191 356 E C 2.345 178.709 176.600 -0.394 0.000 0.985 356 E CA 0.955 57.171 56.400 -0.307 0.000 0.801 356 E CB -0.062 29.404 29.700 -0.391 0.000 0.750 356 E HN 0.465 nan 8.360 nan 0.000 0.452 357 L N 0.463 121.351 121.223 -0.558 0.000 2.093 357 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 357 L C 2.491 179.240 176.870 -0.201 0.000 1.085 357 L CA 0.609 55.166 54.840 -0.470 0.000 0.755 357 L CB -0.429 41.274 42.059 -0.594 0.000 0.904 357 L HN 0.046 nan 8.230 nan 0.000 0.435 358 V N 0.054 119.903 119.914 -0.109 0.000 2.295 358 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 358 V C 2.167 178.394 176.094 0.222 0.000 1.049 358 V CA 1.990 64.362 62.300 0.119 0.000 1.024 358 V CB -0.473 31.446 31.823 0.159 0.000 0.648 358 V HN 0.444 nan 8.190 nan 0.000 0.447 359 D N 0.454 120.938 120.400 0.140 0.000 2.123 359 D HA -0.129 4.510 4.640 -0.002 0.000 0.196 359 D C 2.174 178.435 176.300 -0.065 0.000 0.992 359 D CA 1.647 55.721 54.000 0.123 0.000 0.833 359 D CB -0.696 40.146 40.800 0.069 0.000 0.954 359 D HN 0.477 nan 8.370 nan 0.000 0.455 360 G N 0.290 108.986 108.800 -0.174 0.000 2.446 360 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.217 360 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.217 360 G C 1.935 176.826 174.900 -0.015 0.000 1.168 360 G CA 1.062 45.993 45.100 -0.282 0.000 0.771 360 G HN 0.332 nan 8.290 nan 0.000 0.551 361 c N 0.248 118.854 118.600 0.009 0.000 2.425 361 c HA 0.042 4.611 4.570 -0.002 0.000 0.277 361 c C 2.731 176.771 174.090 -0.084 0.000 1.280 361 c CA 1.085 57.380 56.329 -0.058 0.000 1.744 361 c CB -0.454 41.999 42.510 -0.095 0.000 1.989 361 c HN 0.650 nan 8.230 nan 0.000 0.491 362 E N 1.897 122.100 120.200 0.004 0.000 2.153 362 E HA -0.116 4.232 4.350 -0.002 0.000 0.194 362 E C 2.018 178.502 176.600 -0.192 0.000 0.988 362 E CA 1.770 58.096 56.400 -0.123 0.000 0.811 362 E CB -0.365 28.919 29.700 -0.693 0.000 0.746 362 E HN 0.514 nan 8.360 nan 0.000 0.466 363 A N 0.036 122.762 122.820 -0.156 0.000 1.902 363 A HA -0.189 4.129 4.320 -0.002 0.000 0.217 363 A C 2.479 180.074 177.584 0.018 0.000 1.181 363 A CA 2.524 54.514 52.037 -0.078 0.000 0.623 363 A CB -1.443 17.533 19.000 -0.039 0.000 0.818 363 A HN 0.523 nan 8.150 nan 0.000 0.443 364 T N -4.018 110.448 114.554 -0.147 0.000 2.915 364 T HA -0.150 4.199 4.350 -0.002 0.000 0.269 364 T C 1.736 176.453 174.700 0.029 0.000 1.071 364 T CA 1.488 63.398 62.100 -0.316 0.000 1.132 364 T CB -0.461 67.764 68.868 -1.071 0.000 0.878 364 T HN 0.388 nan 8.240 nan 0.000 0.479 365 Y N 3.651 123.872 120.300 -0.132 0.000 2.176 365 Y HA 0.099 4.647 4.550 -0.002 0.000 0.291 365 Y C 2.423 178.296 175.900 -0.045 0.000 1.122 365 Y CA 1.165 59.225 58.100 -0.067 0.000 1.128 365 Y CB -0.571 37.865 38.460 -0.040 0.000 1.005 365 Y HN 0.476 nan 8.280 nan 0.000 0.509 366 N N -1.342 117.397 118.700 0.066 0.000 2.515 366 N HA -0.040 4.699 4.740 -0.002 0.000 0.191 366 N C 0.787 176.308 175.510 0.018 0.000 1.182 366 N CA 0.952 53.999 53.050 -0.004 0.000 0.879 366 N CB -0.333 38.090 38.487 -0.107 0.000 0.984 366 N HN -0.027 nan 8.380 nan 0.000 0.453 367 S N -1.142 114.607 115.700 0.082 0.000 2.511 367 S HA 0.055 4.523 4.470 -0.002 0.000 0.214 367 S C 0.691 175.425 174.600 0.224 0.000 0.997 367 S CA 0.135 58.394 58.200 0.099 0.000 0.908 367 S CB -0.061 63.183 63.200 0.072 0.000 0.803 367 S HN 0.685 nan 8.310 nan 0.000 0.504 368 T N -0.057 114.612 114.554 0.191 0.000 2.847 368 T HA 0.451 4.799 4.350 -0.002 0.000 0.279 368 T C 1.065 175.808 174.700 0.072 0.000 0.984 368 T CA -0.647 61.546 62.100 0.154 0.000 0.988 368 T CB 0.721 69.630 68.868 0.069 0.000 1.040 368 T HN -0.063 nan 8.240 nan 0.000 0.528 369 L N 1.360 122.607 121.223 0.040 0.000 2.056 369 L HA 0.025 4.363 4.340 -0.002 0.000 0.207 369 L C 2.769 179.635 176.870 -0.007 0.000 1.078 369 L CA 2.630 57.481 54.840 0.018 0.000 0.749 369 L CB -1.121 40.942 42.059 0.006 0.000 0.901 369 L HN 1.063 nan 8.230 nan 0.000 0.433 370 T N -4.759 109.776 114.554 -0.031 0.000 3.088 370 T HA -0.003 4.345 4.350 -0.002 0.000 0.259 370 T C 0.922 175.572 174.700 -0.085 0.000 1.122 370 T CA 0.225 62.290 62.100 -0.059 0.000 1.095 370 T CB -0.057 68.763 68.868 -0.081 0.000 0.930 370 T HN 0.284 nan 8.240 nan 0.000 0.508 371 K N 0.329 120.684 120.400 -0.076 0.000 3.339 371 K HA -0.096 4.222 4.320 -0.002 0.000 0.299 371 K C -0.356 176.128 176.600 -0.193 0.000 1.270 371 K CA 0.442 56.687 56.287 -0.071 0.000 0.875 371 K CB -2.520 29.964 32.500 -0.028 0.000 1.298 371 K HN 0.603 nan 8.250 nan 0.000 0.485 372 I N 0.299 120.646 120.570 -0.373 0.000 2.509 372 I HA 0.358 4.527 4.170 -0.002 0.000 0.293 372 I C 1.194 176.823 176.117 -0.813 0.000 1.020 372 I CA -0.855 59.942 61.300 -0.838 0.000 1.088 372 I CB 2.017 39.581 38.000 -0.727 0.000 1.267 372 I HN 0.090 nan 8.210 nan 0.000 0.430 373 G N 5.537 113.503 108.800 -1.389 0.000 2.539 373 G HA2 0.449 4.407 3.960 -0.002 0.000 0.258 373 G HA3 0.449 4.407 3.960 -0.002 0.000 0.258 373 G C -2.567 172.302 174.900 -0.051 0.000 1.202 373 G CA -0.896 43.937 45.100 -0.444 0.000 0.851 373 G HN 0.339 nan 8.290 nan 0.000 0.556 374 P HA 0.144 nan 4.420 nan 0.000 0.276 374 P C -0.151 177.405 177.300 0.427 0.000 1.252 374 P CA -0.215 63.036 63.100 0.251 0.000 0.802 374 P CB 1.791 33.664 31.700 0.288 0.000 1.035 375 D N 0.041 120.646 120.400 0.342 0.000 2.224 375 D HA -0.048 4.590 4.640 -0.002 0.000 0.205 375 D C 0.182 176.668 176.300 0.310 0.000 0.965 375 D CA 0.950 55.140 54.000 0.316 0.000 0.852 375 D CB 0.184 41.085 40.800 0.168 0.000 0.947 375 D HN 0.450 nan 8.370 nan 0.000 0.494 376 S N -1.746 114.146 115.700 0.320 0.000 2.537 376 S HA 0.607 5.076 4.470 -0.002 0.000 0.271 376 S C -1.418 173.359 174.600 0.295 0.000 1.148 376 S CA -1.126 57.148 58.200 0.124 0.000 0.868 376 S CB 0.641 63.848 63.200 0.012 0.000 1.115 376 S HN 0.320 nan 8.310 nan 0.000 0.461 377 W N 0.379 121.677 121.300 -0.003 0.000 3.025 377 W HA 0.904 5.563 4.660 -0.003 0.000 0.343 377 W C -0.494 175.953 176.519 -0.119 0.000 1.246 377 W CA -0.686 56.645 57.345 -0.023 0.000 1.178 377 W CB 0.644 30.022 29.460 -0.136 0.000 1.463 377 W HN 1.061 nan 8.180 nan 0.000 0.578 378 G N -0.279 108.405 108.800 -0.193 0.000 2.680 378 G HA2 0.609 4.568 3.960 -0.002 0.000 0.290 378 G HA3 0.609 4.568 3.960 -0.002 0.000 0.290 378 G C -1.873 172.698 174.900 -0.548 0.000 1.355 378 G CA -0.668 44.076 45.100 -0.593 0.000 0.903 378 G HN 1.263 nan 8.290 nan 0.000 0.474 379 W N -0.313 120.857 121.300 -0.216 0.000 1.460 379 W HA 0.388 5.046 4.660 -0.002 0.000 0.226 379 W C -0.596 176.107 176.519 0.306 0.000 0.808 379 W CA -0.911 56.545 57.345 0.184 0.000 1.278 379 W CB 0.235 29.932 29.460 0.396 0.000 0.927 379 W HN 0.408 nan 8.180 nan 0.000 0.442 380 D N 3.109 123.581 120.400 0.119 0.000 2.346 380 D HA 0.092 4.730 4.640 -0.002 0.000 0.260 380 D C -1.187 175.195 176.300 0.137 0.000 1.252 380 D CA -1.622 52.439 54.000 0.102 0.000 0.895 380 D CB 1.706 42.528 40.800 0.036 0.000 1.097 380 D HN -0.084 nan 8.370 nan 0.000 0.489 381 P HA -0.149 nan 4.420 nan 0.000 0.217 381 P C 0.691 177.971 177.300 -0.034 0.000 1.148 381 P CA 1.438 64.557 63.100 0.033 0.000 0.828 381 P CB 0.242 32.028 31.700 0.144 0.000 0.783 382 K N -0.767 119.630 120.400 -0.005 0.000 2.486 382 K HA 0.018 4.336 4.320 -0.002 0.000 0.194 382 K C 1.206 177.761 176.600 -0.076 0.000 1.033 382 K CA 0.760 57.031 56.287 -0.027 0.000 1.004 382 K CB 0.034 32.534 32.500 -0.001 0.000 0.798 382 K HN 0.175 nan 8.250 nan 0.000 0.495 383 K N 0.800 121.129 120.400 -0.119 0.000 2.506 383 K HA 0.148 4.467 4.320 -0.002 0.000 0.204 383 K C -0.683 175.599 176.600 -0.529 0.000 1.045 383 K CA -0.153 56.001 56.287 -0.221 0.000 1.074 383 K CB 1.397 33.819 32.500 -0.130 0.000 0.842 383 K HN -0.148 nan 8.250 nan 0.000 0.514 384 V N 3.966 123.572 119.914 -0.512 0.000 2.450 384 V HA 0.041 4.160 4.120 -0.002 0.000 0.281 384 V C -2.147 173.703 176.094 -0.407 0.000 1.019 384 V CA -1.203 60.701 62.300 -0.659 0.000 1.062 384 V CB -0.242 31.301 31.823 -0.465 0.000 0.979 384 V HN 0.089 nan 8.190 nan 0.000 0.477 385 P HA 0.138 nan 4.420 nan 0.000 0.268 385 P C 0.962 178.209 177.300 -0.088 0.000 1.204 385 P CA 0.162 63.147 63.100 -0.192 0.000 0.768 385 P CB 0.698 32.312 31.700 -0.143 0.000 0.842 386 S N 1.811 117.475 115.700 -0.059 0.000 2.387 386 S HA -0.198 4.271 4.470 -0.002 0.000 0.230 386 S C 1.375 175.979 174.600 0.006 0.000 1.035 386 S CA 1.826 60.014 58.200 -0.020 0.000 1.014 386 S CB -0.681 62.509 63.200 -0.018 0.000 0.836 386 S HN 0.707 nan 8.310 nan 0.000 0.466 387 D N 0.401 120.802 120.400 0.002 0.000 2.363 387 D HA -0.097 4.542 4.640 -0.002 0.000 0.220 387 D C 1.157 177.481 176.300 0.040 0.000 0.994 387 D CA 0.584 54.594 54.000 0.016 0.000 0.890 387 D CB -0.187 40.615 40.800 0.003 0.000 0.906 387 D HN 0.451 nan 8.370 nan 0.000 0.530 388 Q N -0.252 119.585 119.800 0.063 0.000 2.189 388 Q HA 0.104 4.442 4.340 -0.002 0.000 0.223 388 Q C 1.698 177.834 176.000 0.227 0.000 0.828 388 Q CA -0.325 55.565 55.803 0.144 0.000 0.967 388 Q CB 0.874 29.714 28.738 0.169 0.000 1.139 388 Q HN 0.166 nan 8.270 nan 0.000 0.497 389 K N 2.071 122.562 120.400 0.151 0.000 2.032 389 K HA -0.267 4.051 4.320 -0.002 0.000 0.218 389 K C 1.322 178.063 176.600 0.236 0.000 1.054 389 K CA 2.013 58.408 56.287 0.181 0.000 0.941 389 K CB 0.134 32.698 32.500 0.107 0.000 0.720 389 K HN 0.181 nan 8.250 nan 0.000 0.449 390 E N -0.736 119.567 120.200 0.172 0.000 2.204 390 E HA -0.159 4.189 4.350 -0.002 0.000 0.194 390 E C 1.796 178.475 176.600 0.132 0.000 0.989 390 E CA 0.903 57.381 56.400 0.131 0.000 0.824 390 E CB -0.143 29.614 29.700 0.094 0.000 0.756 390 E HN 0.351 nan 8.360 nan 0.000 0.477 391 F N 0.518 120.492 119.950 0.041 0.000 2.113 391 F HA -0.234 4.292 4.527 -0.002 0.000 0.297 391 F C 2.217 177.987 175.800 -0.049 0.000 1.103 391 F CA 1.360 59.346 58.000 -0.023 0.000 1.248 391 F CB -0.397 38.590 39.000 -0.021 0.000 0.999 391 F HN 0.019 nan 8.300 nan 0.000 0.475 392 Y N 1.604 121.951 120.300 0.078 0.000 2.128 392 Y HA -0.255 4.294 4.550 -0.002 0.000 0.284 392 Y C 2.245 178.117 175.900 -0.046 0.000 1.154 392 Y CA 2.351 60.471 58.100 0.032 0.000 1.149 392 Y CB -0.902 37.704 38.460 0.243 0.000 0.976 392 Y HN 0.265 nan 8.280 nan 0.000 0.505 393 E N 0.258 120.354 120.200 -0.174 0.000 2.160 393 E HA -0.246 4.102 4.350 -0.002 0.000 0.195 393 E C 1.972 178.395 176.600 -0.294 0.000 0.991 393 E CA 1.792 58.035 56.400 -0.261 0.000 0.810 393 E CB -0.183 29.502 29.700 -0.026 0.000 0.742 393 E HN 0.731 nan 8.360 nan 0.000 0.466 394 K N -0.233 119.991 120.400 -0.293 0.000 2.244 394 K HA 0.236 4.555 4.320 -0.002 0.000 0.200 394 K C 2.072 178.437 176.600 -0.393 0.000 1.052 394 K CA 0.733 56.846 56.287 -0.291 0.000 0.980 394 K CB 0.184 32.548 32.500 -0.227 0.000 0.838 394 K HN 0.016 nan 8.250 nan 0.000 0.481 395 A N 1.158 123.597 122.820 -0.635 0.000 1.943 395 A HA 0.325 4.644 4.320 -0.002 0.000 0.213 395 A C 1.756 179.092 177.584 -0.413 0.000 1.181 395 A CA 0.947 52.552 52.037 -0.721 0.000 0.653 395 A CB -0.434 17.617 19.000 -1.581 0.000 0.833 395 A HN 0.624 nan 8.150 nan 0.000 0.451 396 G N -2.169 106.383 108.800 -0.413 0.000 2.148 396 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.203 396 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.203 396 G C 0.027 175.133 174.900 0.343 0.000 0.993 396 G CA 0.191 45.226 45.100 -0.109 0.000 0.661 396 G HN 1.746 nan 8.290 nan 0.000 0.518 397 F N -1.794 118.319 119.950 0.273 0.000 2.842 397 F HA 0.684 5.209 4.527 -0.003 0.000 0.319 397 F C -1.001 175.148 175.800 0.582 0.000 1.159 397 F CA -2.533 55.749 58.000 0.469 0.000 0.902 397 F CB 0.329 39.492 39.000 0.271 0.000 1.311 397 F HN 0.547 nan 8.300 nan 0.000 0.453 398 Y N 0.488 121.261 120.300 0.789 0.000 2.485 398 Y HA 0.837 5.385 4.550 -0.003 0.000 0.345 398 Y C -0.755 175.528 175.900 0.639 0.000 0.998 398 Y CA -2.226 56.215 58.100 0.568 0.000 1.059 398 Y CB 1.102 39.762 38.460 0.334 0.000 1.234 398 Y HN 0.672 nan 8.280 nan 0.000 0.461 399 I N 2.747 123.678 120.570 0.602 0.000 2.371 399 I HA 0.151 4.320 4.170 -0.002 0.000 0.290 399 I C 0.376 176.725 176.117 0.387 0.000 1.028 399 I CA 0.107 61.690 61.300 0.471 0.000 1.345 399 I CB 1.457 39.620 38.000 0.270 0.000 1.407 399 I HN 0.852 nan 8.210 nan 0.000 0.501 400 S N 2.827 118.736 115.700 0.349 0.000 2.441 400 S HA 0.006 4.474 4.470 -0.002 0.000 0.224 400 S C 0.690 175.399 174.600 0.182 0.000 1.043 400 S CA 0.161 58.514 58.200 0.255 0.000 0.948 400 S CB 0.269 63.592 63.200 0.205 0.000 0.810 400 S HN 0.688 nan 8.310 nan 0.000 0.504 401 S N 0.456 116.271 115.700 0.192 0.000 2.776 401 S HA 0.541 5.010 4.470 -0.002 0.000 0.284 401 S C 0.250 174.960 174.600 0.182 0.000 1.160 401 S CA -0.589 57.708 58.200 0.161 0.000 1.051 401 S CB 1.164 64.449 63.200 0.141 0.000 1.037 401 S HN 0.292 nan 8.310 nan 0.000 0.485 402 G N 2.581 111.473 108.800 0.154 0.000 3.233 402 G HA2 0.206 4.165 3.960 -0.002 0.000 0.227 402 G HA3 0.206 4.165 3.960 -0.002 0.000 0.227 402 G C 0.548 175.535 174.900 0.146 0.000 1.175 402 G CA 0.143 45.330 45.100 0.144 0.000 0.781 402 G HN 0.886 nan 8.290 nan 0.000 0.542 403 S N -0.633 115.160 115.700 0.155 0.000 2.617 403 S HA 0.550 5.018 4.470 -0.002 0.000 0.269 403 S C -0.855 173.818 174.600 0.121 0.000 1.292 403 S CA -0.726 57.555 58.200 0.135 0.000 1.010 403 S CB 1.582 64.854 63.200 0.121 0.000 0.944 403 S HN 0.297 nan 8.310 nan 0.000 0.536 404 Y N 1.519 121.769 120.300 -0.083 0.000 2.331 404 Y HA 0.469 5.018 4.550 -0.002 0.000 0.326 404 Y C -0.246 175.553 175.900 -0.168 0.000 1.020 404 Y CA -1.331 56.700 58.100 -0.115 0.000 1.136 404 Y CB 1.515 39.919 38.460 -0.094 0.000 1.157 404 Y HN 0.718 nan 8.280 nan 0.000 0.444 405 V N 5.010 124.487 119.914 -0.728 0.000 2.955 405 V HA 0.299 4.417 4.120 -0.002 0.000 0.379 405 V C 0.321 176.080 176.094 -0.558 0.000 1.288 405 V CA -0.214 61.743 62.300 -0.572 0.000 1.358 405 V CB -0.941 30.701 31.823 -0.303 0.000 1.406 405 V HN 0.953 nan 8.190 nan 0.000 0.569 406 L N -1.212 119.300 121.223 -1.186 0.000 3.717 406 L HA -0.192 4.147 4.340 -0.002 0.000 0.411 406 L C 0.895 177.685 176.870 -0.133 0.000 1.233 406 L CA 0.558 55.054 54.840 -0.573 0.000 0.917 406 L CB -1.670 40.311 42.059 -0.131 0.000 1.902 406 L HN 0.586 nan 8.230 nan 0.000 0.894 407 R N 1.565 121.819 120.500 -0.410 0.000 2.582 407 R HA 0.227 4.566 4.340 -0.002 0.000 0.271 407 R C -1.212 175.194 176.300 0.177 0.000 1.078 407 R CA -0.852 55.127 56.100 -0.201 0.000 1.127 407 R CB 0.639 30.672 30.300 -0.446 0.000 1.038 407 R HN 0.020 nan 8.270 nan 0.000 0.500 408 P HA 0.149 nan 4.420 nan 0.000 0.282 408 P C -0.206 177.244 177.300 0.250 0.000 1.327 408 P CA 0.187 63.461 63.100 0.290 0.000 0.949 408 P CB 0.677 32.549 31.700 0.287 0.000 1.445 409 E N 0.428 120.802 120.200 0.290 0.000 2.130 409 E HA -0.127 4.221 4.350 -0.002 0.000 0.196 409 E C 2.016 178.575 176.600 -0.067 0.000 0.998 409 E CA 1.359 57.857 56.400 0.164 0.000 0.806 409 E CB -1.134 28.715 29.700 0.248 0.000 0.738 409 E HN 0.049 nan 8.360 nan 0.000 0.459 410 V N 0.620 120.395 119.914 -0.231 0.000 2.307 410 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 410 V C 2.149 177.680 176.094 -0.939 0.000 1.045 410 V CA 1.504 63.375 62.300 -0.716 0.000 1.024 410 V CB -0.377 30.808 31.823 -1.063 0.000 0.651 410 V HN 0.258 nan 8.190 nan 0.000 0.449 411 I N 0.142 120.430 120.570 -0.469 0.000 2.361 411 I HA -0.241 3.927 4.170 -0.002 0.000 0.251 411 I C 2.586 178.625 176.117 -0.131 0.000 1.133 411 I CA 1.701 62.889 61.300 -0.186 0.000 1.413 411 I CB -0.299 37.783 38.000 0.137 0.000 1.073 411 I HN 0.457 nan 8.210 nan 0.000 0.424 412 E N 0.943 120.990 120.200 -0.255 0.000 2.058 412 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 412 E C 2.218 178.739 176.600 -0.131 0.000 0.997 412 E CA 1.838 57.889 56.400 -0.581 0.000 0.801 412 E CB 0.072 29.507 29.700 -0.441 0.000 0.746 412 E HN 0.354 nan 8.360 nan 0.000 0.450 413 S N -0.116 115.561 115.700 -0.039 0.000 2.383 413 S HA -0.056 4.413 4.470 -0.002 0.000 0.227 413 S C 1.596 176.333 174.600 0.229 0.000 1.026 413 S CA 0.830 59.098 58.200 0.115 0.000 0.981 413 S CB -0.352 62.849 63.200 0.002 0.000 0.818 413 S HN 0.337 nan 8.310 nan 0.000 0.472 414 F N 0.093 120.096 119.950 0.089 0.000 2.134 414 F HA -0.202 4.324 4.527 -0.002 0.000 0.299 414 F C 2.336 178.209 175.800 0.122 0.000 1.097 414 F CA 1.210 59.296 58.000 0.144 0.000 1.264 414 F CB -0.421 38.713 39.000 0.224 0.000 1.001 414 F HN 0.256 nan 8.300 nan 0.000 0.479 415 Y N 0.064 120.464 120.300 0.167 0.000 2.128 415 Y HA -0.354 4.195 4.550 -0.002 0.000 0.284 415 Y C 2.250 178.139 175.900 -0.018 0.000 1.154 415 Y CA 1.722 59.835 58.100 0.021 0.000 1.149 415 Y CB -0.849 37.510 38.460 -0.169 0.000 0.976 415 Y HN -0.009 nan 8.280 nan 0.000 0.505 416 Y N -0.262 119.941 120.300 -0.162 0.000 2.200 416 Y HA -0.208 4.340 4.550 -0.003 0.000 0.290 416 Y C 2.678 178.443 175.900 -0.226 0.000 1.137 416 Y CA 1.132 59.086 58.100 -0.245 0.000 1.163 416 Y CB -0.747 37.666 38.460 -0.079 0.000 0.988 416 Y HN 0.270 nan 8.280 nan 0.000 0.518 417 A N -0.509 122.285 122.820 -0.043 0.000 1.908 417 A HA -0.282 4.036 4.320 -0.002 0.000 0.218 417 A C 2.131 179.551 177.584 -0.274 0.000 1.181 417 A CA 2.052 53.892 52.037 -0.328 0.000 0.627 417 A CB -1.075 17.492 19.000 -0.721 0.000 0.818 417 A HN 0.648 nan 8.150 nan 0.000 0.445 418 H N -0.699 118.276 119.070 -0.158 0.000 2.357 418 H HA -0.040 4.514 4.556 -0.002 0.000 0.301 418 H C 2.062 177.309 175.328 -0.135 0.000 1.082 418 H CA 1.342 57.356 56.048 -0.058 0.000 1.342 418 H CB 0.016 29.752 29.762 -0.043 0.000 1.389 418 H HN 0.270 nan 8.280 nan 0.000 0.511 419 R N 0.398 120.670 120.500 -0.380 0.000 2.092 419 R HA -0.049 4.290 4.340 -0.002 0.000 0.231 419 R C 2.513 178.670 176.300 -0.239 0.000 1.119 419 R CA 0.811 56.684 56.100 -0.378 0.000 0.970 419 R CB -0.715 29.339 30.300 -0.411 0.000 0.864 419 R HN 0.253 nan 8.270 nan 0.000 0.440 420 V N 0.785 120.601 119.914 -0.164 0.000 2.407 420 V HA -0.151 3.967 4.120 -0.002 0.000 0.245 420 V C 2.436 178.470 176.094 -0.100 0.000 1.041 420 V CA 2.209 64.455 62.300 -0.091 0.000 1.040 420 V CB -0.580 31.219 31.823 -0.039 0.000 0.671 420 V HN 0.486 nan 8.190 nan 0.000 0.455 421 T N -3.186 111.294 114.554 -0.122 0.000 3.044 421 T HA 0.254 4.603 4.350 -0.002 0.000 0.255 421 T C 1.691 176.335 174.700 -0.093 0.000 1.073 421 T CA 1.124 63.182 62.100 -0.069 0.000 1.125 421 T CB 0.567 69.441 68.868 0.010 0.000 0.908 421 T HN 0.938 nan 8.240 nan 0.000 0.480 422 G N 1.710 110.387 108.800 -0.204 0.000 2.184 422 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.264 422 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.264 422 G C 0.024 174.850 174.900 -0.125 0.000 0.975 422 G CA 0.096 45.038 45.100 -0.263 0.000 0.642 422 G HN 0.606 nan 8.290 nan 0.000 0.536 423 K N 0.464 120.860 120.400 -0.007 0.000 2.322 423 K HA 0.349 4.667 4.320 -0.002 0.000 0.283 423 K C 1.094 177.710 176.600 0.027 0.000 1.042 423 K CA -0.399 55.882 56.287 -0.010 0.000 0.958 423 K CB 1.458 33.928 32.500 -0.050 0.000 0.984 423 K HN 0.218 nan 8.250 nan 0.000 0.473 424 E N 2.026 122.186 120.200 -0.067 0.000 2.150 424 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 424 E C 1.490 177.930 176.600 -0.267 0.000 0.985 424 E CA 0.619 56.965 56.400 -0.091 0.000 0.814 424 E CB -0.151 29.491 29.700 -0.098 0.000 0.752 424 E HN 0.600 nan 8.360 nan 0.000 0.466 425 I N -0.112 120.158 120.570 -0.501 0.000 2.248 425 I HA -0.313 3.856 4.170 -0.002 0.000 0.248 425 I C 1.454 176.917 176.117 -1.090 0.000 1.107 425 I CA 1.620 62.425 61.300 -0.825 0.000 1.373 425 I CB -0.255 37.090 38.000 -1.092 0.000 1.055 425 I HN 0.214 nan 8.210 nan 0.000 0.418 426 Y N -0.080 119.857 120.300 -0.605 0.000 2.314 426 Y HA -0.153 4.395 4.550 -0.002 0.000 0.293 426 Y C 2.710 178.468 175.900 -0.236 0.000 1.129 426 Y CA 1.323 59.116 58.100 -0.512 0.000 1.201 426 Y CB -0.511 37.801 38.460 -0.246 0.000 0.999 426 Y HN 0.150 nan 8.280 nan 0.000 0.541 427 R N 0.723 121.136 120.500 -0.146 0.000 2.092 427 R HA -0.141 4.198 4.340 -0.002 0.000 0.231 427 R C 1.447 177.751 176.300 0.007 0.000 1.119 427 R CA 1.847 57.795 56.100 -0.253 0.000 0.970 427 R CB -0.190 29.748 30.300 -0.603 0.000 0.864 427 R HN 0.170 nan 8.270 nan 0.000 0.440 428 D N -0.294 120.099 120.400 -0.011 0.000 2.117 428 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 428 D C 1.495 178.017 176.300 0.369 0.000 0.987 428 D CA 0.991 55.100 54.000 0.183 0.000 0.829 428 D CB -0.292 40.550 40.800 0.069 0.000 0.961 428 D HN 0.331 nan 8.370 nan 0.000 0.460 429 W N 1.074 122.351 121.300 -0.038 0.000 2.363 429 W HA -0.063 4.595 4.660 -0.002 0.000 0.296 429 W C 2.357 178.964 176.519 0.147 0.000 1.212 429 W CA 0.057 57.320 57.345 -0.137 0.000 1.260 429 W CB -1.213 27.807 29.460 -0.733 0.000 1.131 429 W HN -0.137 nan 8.180 nan 0.000 0.530 430 V N -0.252 119.957 119.914 0.491 0.000 2.295 430 V HA -0.300 3.819 4.120 -0.002 0.000 0.246 430 V C 2.124 178.579 176.094 0.602 0.000 1.049 430 V CA 1.998 64.656 62.300 0.597 0.000 1.024 430 V CB -1.043 31.072 31.823 0.487 0.000 0.648 430 V HN 0.331 nan 8.190 nan 0.000 0.447 431 W N 1.169 122.724 121.300 0.424 0.000 2.358 431 W HA -0.205 4.454 4.660 -0.002 0.000 0.303 431 W C 2.214 178.932 176.519 0.332 0.000 1.208 431 W CA 1.970 59.544 57.345 0.381 0.000 1.274 431 W CB -0.377 29.272 29.460 0.314 0.000 1.138 431 W HN 0.394 nan 8.180 nan 0.000 0.515 432 N N 0.383 119.269 118.700 0.309 0.000 2.104 432 N HA -0.186 4.553 4.740 -0.002 0.000 0.190 432 N C 2.000 177.566 175.510 0.094 0.000 1.024 432 N CA 1.494 54.626 53.050 0.137 0.000 0.853 432 N CB -0.470 38.139 38.487 0.205 0.000 1.008 432 N HN 0.085 nan 8.380 nan 0.000 0.424 433 A N 1.027 123.994 122.820 0.246 0.000 1.873 433 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 433 A C 1.964 179.637 177.584 0.148 0.000 1.186 433 A CA 0.941 53.149 52.037 0.285 0.000 0.616 433 A CB -0.889 18.382 19.000 0.451 0.000 0.823 433 A HN 0.373 nan 8.150 nan 0.000 0.442 434 F N 0.936 120.896 119.950 0.017 0.000 2.095 434 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 434 F C 2.199 177.853 175.800 -0.244 0.000 1.104 434 F CA 1.982 59.926 58.000 -0.094 0.000 1.232 434 F CB -0.452 38.490 39.000 -0.096 0.000 0.987 434 F HN 0.023 nan 8.300 nan 0.000 0.475 435 V N 0.523 120.082 119.914 -0.592 0.000 2.343 435 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 435 V C 2.761 178.627 176.094 -0.380 0.000 1.051 435 V CA 1.734 63.654 62.300 -0.633 0.000 1.036 435 V CB -1.557 29.927 31.823 -0.564 0.000 0.654 435 V HN 0.501 nan 8.190 nan 0.000 0.451 436 A N -0.127 122.547 122.820 -0.242 0.000 1.902 436 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 436 A C 2.179 179.657 177.584 -0.176 0.000 1.181 436 A CA 1.906 53.844 52.037 -0.165 0.000 0.623 436 A CB -0.519 18.413 19.000 -0.113 0.000 0.818 436 A HN 0.500 nan 8.150 nan 0.000 0.443 437 I N -0.297 120.153 120.570 -0.200 0.000 2.179 437 I HA -0.260 3.909 4.170 -0.002 0.000 0.242 437 I C 2.425 178.479 176.117 -0.104 0.000 1.088 437 I CA 1.703 62.920 61.300 -0.138 0.000 1.357 437 I CB -0.379 37.563 38.000 -0.097 0.000 1.051 437 I HN 0.453 nan 8.210 nan 0.000 0.409 438 N N 0.092 118.610 118.700 -0.303 0.000 2.166 438 N HA -0.225 4.513 4.740 -0.002 0.000 0.186 438 N C 1.947 177.421 175.510 -0.060 0.000 1.019 438 N CA 1.781 54.739 53.050 -0.154 0.000 0.856 438 N CB -0.063 38.117 38.487 -0.512 0.000 0.993 438 N HN 0.186 nan 8.380 nan 0.000 0.426 439 S N -1.870 113.754 115.700 -0.127 0.000 2.395 439 S HA -0.073 4.395 4.470 -0.002 0.000 0.225 439 S C 1.861 176.438 174.600 -0.039 0.000 1.027 439 S CA 1.727 59.878 58.200 -0.082 0.000 0.965 439 S CB -0.683 62.460 63.200 -0.095 0.000 0.812 439 S HN 0.611 nan 8.310 nan 0.000 0.482 440 T N -2.018 112.520 114.554 -0.027 0.000 3.014 440 T HA 0.131 4.480 4.350 -0.002 0.000 0.250 440 T C 1.561 176.293 174.700 0.052 0.000 1.060 440 T CA 0.793 62.894 62.100 0.002 0.000 1.040 440 T CB -0.415 68.444 68.868 -0.015 0.000 0.971 440 T HN 0.480 nan 8.240 nan 0.000 0.497 441 C N 1.018 120.385 119.300 0.111 0.000 2.912 441 C HA 0.477 4.936 4.460 -0.002 0.000 0.274 441 C C 1.269 176.365 174.990 0.175 0.000 1.248 441 C CA -0.876 58.255 59.018 0.189 0.000 1.694 441 C CB -1.179 26.741 27.740 0.300 0.000 2.024 441 C HN 0.537 nan 8.230 nan 0.000 0.605 442 R N 2.333 122.889 120.500 0.095 0.000 2.489 442 R HA 0.309 4.648 4.340 -0.002 0.000 0.287 442 R C 0.335 176.547 176.300 -0.147 0.000 1.053 442 R CA 0.899 56.878 56.100 -0.201 0.000 1.036 442 R CB 0.538 30.685 30.300 -0.255 0.000 0.966 442 R HN 0.563 nan 8.270 nan 0.000 0.432 443 T N -0.644 113.814 114.554 -0.161 0.000 2.910 443 T HA 0.205 4.554 4.350 -0.002 0.000 0.287 443 T C 0.560 175.264 174.700 0.008 0.000 1.050 443 T CA -0.946 61.117 62.100 -0.063 0.000 1.011 443 T CB 1.438 70.276 68.868 -0.051 0.000 1.195 443 T HN 0.492 nan 8.240 nan 0.000 0.540 444 D N 0.685 121.096 120.400 0.020 0.000 2.182 444 D HA -0.101 4.537 4.640 -0.002 0.000 0.201 444 D C 2.108 178.470 176.300 0.104 0.000 0.986 444 D CA 1.994 56.043 54.000 0.083 0.000 0.847 444 D CB -0.073 40.755 40.800 0.046 0.000 0.942 444 D HN 0.684 nan 8.370 nan 0.000 0.467 445 S N -1.356 114.344 115.700 -0.000 0.000 2.497 445 S HA 0.368 4.836 4.470 -0.002 0.000 0.218 445 S C 1.110 175.535 174.600 -0.290 0.000 1.023 445 S CA 0.483 58.643 58.200 -0.067 0.000 0.913 445 S CB 1.538 64.773 63.200 0.058 0.000 0.800 445 S HN 0.300 nan 8.310 nan 0.000 0.505 446 G N 0.329 108.991 108.800 -0.231 0.000 2.818 446 G HA2 0.517 4.475 3.960 -0.002 0.000 0.109 446 G HA3 0.517 4.475 3.960 -0.002 0.000 0.109 446 G C -1.830 172.779 174.900 -0.484 0.000 1.206 446 G CA -0.734 44.183 45.100 -0.306 0.000 1.243 446 G HN 0.227 nan 8.290 nan 0.000 0.609 447 F N 0.961 120.925 119.950 0.023 0.000 2.565 447 F HA 0.814 5.339 4.527 -0.002 0.000 0.313 447 F C 0.453 176.242 175.800 -0.019 0.000 1.091 447 F CA -0.450 57.560 58.000 0.017 0.000 0.915 447 F CB 2.609 41.607 39.000 -0.003 0.000 1.208 447 F HN 0.657 nan 8.300 nan 0.000 0.453 448 A N 1.371 124.283 122.820 0.154 0.000 2.380 448 A HA 0.908 5.227 4.320 -0.002 0.000 0.315 448 A C -0.685 176.942 177.584 0.072 0.000 1.101 448 A CA -0.654 51.433 52.037 0.084 0.000 0.771 448 A CB 1.028 20.070 19.000 0.070 0.000 1.287 448 A HN 1.000 nan 8.150 nan 0.000 0.436 449 A N 0.239 123.051 122.820 -0.014 0.000 2.366 449 A HA 0.562 4.881 4.320 -0.002 0.000 0.249 449 A C -0.130 177.453 177.584 -0.002 0.000 1.084 449 A CA -0.091 51.851 52.037 -0.159 0.000 0.794 449 A CB 0.234 18.953 19.000 -0.467 0.000 1.034 449 A HN 1.283 nan 8.150 nan 0.000 0.491 450 V N 0.968 120.884 119.914 0.002 0.000 2.769 450 V HA 0.351 4.470 4.120 -0.002 0.000 0.312 450 V C 1.274 177.526 176.094 0.264 0.000 1.061 450 V CA 0.404 62.814 62.300 0.184 0.000 0.931 450 V CB 2.185 34.111 31.823 0.172 0.000 1.010 450 V HN 1.261 nan 8.190 nan 0.000 0.433 451 S N 1.622 117.555 115.700 0.389 0.000 2.425 451 S HA 0.090 4.559 4.470 -0.002 0.000 0.225 451 S C 0.444 175.167 174.600 0.204 0.000 1.024 451 S CA 0.554 58.994 58.200 0.400 0.000 0.951 451 S CB 0.146 63.478 63.200 0.220 0.000 0.796 451 S HN 0.751 nan 8.310 nan 0.000 0.498 452 D N 1.383 121.864 120.400 0.136 0.000 2.375 452 D HA 0.215 4.854 4.640 -0.002 0.000 0.241 452 D C 0.823 177.156 176.300 0.055 0.000 1.361 452 D CA -0.297 53.754 54.000 0.085 0.000 0.995 452 D CB 1.972 42.804 40.800 0.053 0.000 1.312 452 D HN 0.102 nan 8.370 nan 0.000 0.576 453 V N 1.772 121.715 119.914 0.049 0.000 3.241 453 V HA 0.013 4.132 4.120 -0.002 0.000 0.269 453 V C 0.998 177.083 176.094 -0.015 0.000 1.151 453 V CA 1.009 63.310 62.300 0.001 0.000 1.158 453 V CB -0.523 31.279 31.823 -0.036 0.000 0.764 453 V HN 0.262 nan 8.190 nan 0.000 0.508 454 N N 0.521 119.212 118.700 -0.015 0.000 2.273 454 N HA 0.269 5.007 4.740 -0.002 0.000 0.231 454 N C -0.184 175.305 175.510 -0.035 0.000 1.134 454 N CA -0.089 52.935 53.050 -0.044 0.000 0.856 454 N CB 0.129 38.541 38.487 -0.125 0.000 1.068 454 N HN 0.632 nan 8.380 nan 0.000 0.510 455 K N -0.489 119.903 120.400 -0.013 0.000 2.443 455 K HA 0.626 4.944 4.320 -0.002 0.000 0.251 455 K C -0.848 175.751 176.600 -0.001 0.000 0.972 455 K CA -1.088 55.195 56.287 -0.007 0.000 0.833 455 K CB 1.922 34.422 32.500 0.001 0.000 1.317 455 K HN 0.025 nan 8.250 nan 0.000 0.441 456 A N 2.185 125.005 122.820 -0.001 0.000 2.567 456 A HA 0.008 4.327 4.320 -0.002 0.000 0.240 456 A C 0.258 177.843 177.584 0.003 0.000 1.053 456 A CA 0.286 52.323 52.037 -0.000 0.000 0.755 456 A CB -0.370 18.630 19.000 -0.000 0.000 0.978 456 A HN 0.936 nan 8.150 nan 0.000 0.507 457 N N 0.758 119.458 118.700 0.000 0.000 2.708 457 N HA -0.246 4.493 4.740 -0.002 0.000 0.251 457 N C 0.917 176.438 175.510 0.018 0.000 1.123 457 N CA 2.385 55.438 53.050 0.005 0.000 0.739 457 N CB -1.573 36.917 38.487 0.005 0.000 1.113 457 N HN 2.171 nan 8.380 nan 0.000 0.561 458 G N -1.670 107.141 108.800 0.018 0.000 2.148 458 G HA2 0.015 3.973 3.960 -0.002 0.000 0.254 458 G HA3 0.015 3.973 3.960 -0.002 0.000 0.254 458 G C 1.160 176.094 174.900 0.057 0.000 0.981 458 G CA 1.137 46.260 45.100 0.039 0.000 0.670 458 G HN 1.593 nan 8.290 nan 0.000 0.528 459 G N -1.237 107.586 108.800 0.038 0.000 2.652 459 G HA2 0.027 3.986 3.960 -0.002 0.000 0.278 459 G HA3 0.027 3.986 3.960 -0.002 0.000 0.278 459 G C 0.336 175.258 174.900 0.037 0.000 1.263 459 G CA 0.633 45.755 45.100 0.037 0.000 0.966 459 G HN 1.826 nan 8.290 nan 0.000 0.544 460 S N 0.797 116.527 115.700 0.050 0.000 2.536 460 S HA 0.652 5.121 4.470 -0.002 0.000 0.298 460 S C -0.254 174.402 174.600 0.093 0.000 1.083 460 S CA -0.641 57.580 58.200 0.035 0.000 0.995 460 S CB 1.980 65.169 63.200 -0.017 0.000 1.058 460 S HN 0.655 nan 8.310 nan 0.000 0.488 461 K N 1.270 121.719 120.400 0.082 0.000 2.174 461 K HA 0.398 4.716 4.320 -0.002 0.000 0.275 461 K C -1.264 175.438 176.600 0.170 0.000 1.015 461 K CA -0.368 56.009 56.287 0.149 0.000 0.933 461 K CB 0.566 33.119 32.500 0.089 0.000 1.025 461 K HN 0.461 nan 8.250 nan 0.000 0.463 462 Y N 0.622 120.923 120.300 0.000 0.000 2.320 462 Y HA 0.032 4.581 4.550 -0.002 0.000 0.324 462 Y C 0.586 176.474 175.900 -0.021 0.000 1.190 462 Y CA -0.756 57.337 58.100 -0.010 0.000 1.215 462 Y CB 0.789 39.244 38.460 -0.009 0.000 1.221 462 Y HN 0.545 nan 8.280 nan 0.000 0.486 463 D N 2.519 122.994 120.400 0.124 0.000 2.845 463 D HA 0.038 4.677 4.640 -0.002 0.000 0.235 463 D C -0.784 175.546 176.300 0.050 0.000 1.158 463 D CA 0.235 54.263 54.000 0.046 0.000 0.990 463 D CB -0.640 40.157 40.800 -0.006 0.000 1.094 463 D HN 0.513 nan 8.370 nan 0.000 0.486 464 N N 1.669 120.404 118.700 0.058 0.000 2.406 464 N HA 0.128 4.866 4.740 -0.002 0.000 0.283 464 N C -1.836 173.647 175.510 -0.046 0.000 1.074 464 N CA -0.407 52.648 53.050 0.008 0.000 0.916 464 N CB 1.567 40.068 38.487 0.023 0.000 1.639 464 N HN 0.151 nan 8.380 nan 0.000 0.485 465 Q N 3.083 122.837 119.800 -0.077 0.000 2.533 465 Q HA 0.192 4.531 4.340 -0.002 0.000 0.251 465 Q C -1.028 174.839 176.000 -0.221 0.000 0.966 465 Q CA -0.579 55.148 55.803 -0.127 0.000 0.714 465 Q CB 1.026 29.722 28.738 -0.071 0.000 1.284 465 Q HN 0.511 nan 8.270 nan 0.000 0.478 466 E N 1.054 121.011 120.200 -0.405 0.000 2.404 466 E HA -0.038 4.311 4.350 -0.002 0.000 0.261 466 E C 0.579 176.815 176.600 -0.607 0.000 1.074 466 E CA 0.142 56.141 56.400 -0.668 0.000 0.917 466 E CB 1.601 30.419 29.700 -1.470 0.000 0.965 466 E HN 0.680 nan 8.360 nan 0.000 0.433 467 S N 2.070 117.512 115.700 -0.430 0.000 2.402 467 S HA -0.200 4.268 4.470 -0.002 0.000 0.233 467 S C 1.607 176.189 174.600 -0.030 0.000 1.030 467 S CA 1.588 59.711 58.200 -0.130 0.000 1.003 467 S CB -0.345 62.813 63.200 -0.070 0.000 0.813 467 S HN 0.503 nan 8.310 nan 0.000 0.477 468 F N 1.095 121.071 119.950 0.042 0.000 2.641 468 F HA 0.198 4.724 4.527 -0.002 0.000 0.298 468 F C 1.793 177.605 175.800 0.020 0.000 1.146 468 F CA -0.002 58.019 58.000 0.035 0.000 1.464 468 F CB -0.796 38.217 39.000 0.021 0.000 1.101 468 F HN 0.184 nan 8.300 nan 0.000 0.585 469 L N 0.239 121.477 121.223 0.025 0.000 2.017 469 L HA -0.185 4.153 4.340 -0.002 0.000 0.208 469 L C 2.039 178.884 176.870 -0.043 0.000 1.073 469 L CA 2.186 56.983 54.840 -0.072 0.000 0.745 469 L CB -0.955 40.900 42.059 -0.341 0.000 0.894 469 L HN 0.204 nan 8.230 nan 0.000 0.432 470 F N 0.333 120.347 119.950 0.105 0.000 2.128 470 F HA -0.082 4.443 4.527 -0.003 0.000 0.295 470 F C 2.708 178.643 175.800 0.225 0.000 1.100 470 F CA 1.187 59.309 58.000 0.205 0.000 1.260 470 F CB -0.618 38.478 39.000 0.160 0.000 1.009 470 F HN 0.178 nan 8.300 nan 0.000 0.476 471 A N -0.214 122.810 122.820 0.340 0.000 1.898 471 A HA -0.127 4.191 4.320 -0.002 0.000 0.216 471 A C 1.930 179.508 177.584 -0.011 0.000 1.181 471 A CA 1.898 54.024 52.037 0.148 0.000 0.620 471 A CB -0.423 18.610 19.000 0.055 0.000 0.819 471 A HN 0.451 nan 8.150 nan 0.000 0.442 472 E N -1.220 119.017 120.200 0.063 0.000 2.279 472 E HA 0.068 4.416 4.350 -0.002 0.000 0.199 472 E C 1.898 178.559 176.600 0.102 0.000 0.893 472 E CA 0.546 56.944 56.400 -0.003 0.000 0.978 472 E CB -0.136 29.655 29.700 0.152 0.000 0.964 472 E HN 0.231 nan 8.360 nan 0.000 0.486 473 V N 2.096 122.126 119.914 0.193 0.000 2.287 473 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 473 V C 2.358 178.558 176.094 0.176 0.000 1.053 473 V CA 1.584 64.016 62.300 0.219 0.000 1.027 473 V CB -0.373 31.562 31.823 0.188 0.000 0.646 473 V HN 0.314 nan 8.190 nan 0.000 0.447 474 M N -0.535 119.152 119.600 0.145 0.000 2.200 474 M HA -0.094 4.385 4.480 -0.002 0.000 0.265 474 M C 2.150 178.480 176.300 0.051 0.000 1.066 474 M CA 1.563 56.953 55.300 0.150 0.000 1.127 474 M CB -1.050 31.756 32.600 0.342 0.000 1.379 474 M HN 0.353 nan 8.290 nan 0.000 0.420 475 K N -0.126 120.249 120.400 -0.042 0.000 2.007 475 K HA -0.144 4.174 4.320 -0.002 0.000 0.206 475 K C 1.987 178.474 176.600 -0.188 0.000 1.047 475 K CA 1.381 57.566 56.287 -0.170 0.000 0.937 475 K CB -0.182 32.124 32.500 -0.323 0.000 0.718 475 K HN 0.220 nan 8.250 nan 0.000 0.438 476 Y N 0.819 121.041 120.300 -0.129 0.000 2.224 476 Y HA -0.197 4.351 4.550 -0.002 0.000 0.289 476 Y C 2.641 178.489 175.900 -0.087 0.000 1.146 476 Y CA 1.058 58.990 58.100 -0.281 0.000 1.182 476 Y CB 0.072 38.420 38.460 -0.186 0.000 0.983 476 Y HN 0.141 nan 8.280 nan 0.000 0.524 477 S N -0.811 114.995 115.700 0.176 0.000 2.383 477 S HA -0.223 4.245 4.470 -0.002 0.000 0.227 477 S C 1.668 176.385 174.600 0.195 0.000 1.026 477 S CA 1.332 59.637 58.200 0.174 0.000 0.981 477 S CB -0.533 62.667 63.200 0.000 0.000 0.818 477 S HN 0.529 nan 8.310 nan 0.000 0.472 478 Y N 1.827 122.120 120.300 -0.011 0.000 2.184 478 Y HA -0.011 4.538 4.550 -0.002 0.000 0.290 478 Y C 1.863 177.807 175.900 0.074 0.000 1.129 478 Y CA 0.934 59.037 58.100 0.005 0.000 1.144 478 Y CB -0.549 37.862 38.460 -0.081 0.000 0.995 478 Y HN 0.063 nan 8.280 nan 0.000 0.513 479 L N 0.725 121.944 121.223 -0.007 0.000 2.079 479 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 479 L C 2.637 179.567 176.870 0.100 0.000 1.081 479 L CA 1.951 56.775 54.840 -0.026 0.000 0.752 479 L CB -1.650 40.317 42.059 -0.153 0.000 0.896 479 L HN 0.393 nan 8.230 nan 0.000 0.433 480 A N -1.717 121.180 122.820 0.128 0.000 2.070 480 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 480 A C 1.696 179.052 177.584 -0.381 0.000 1.159 480 A CA 1.761 53.806 52.037 0.014 0.000 0.656 480 A CB -0.698 18.288 19.000 -0.023 0.000 0.800 480 A HN 0.623 nan 8.150 nan 0.000 0.453 481 H N -1.120 117.891 119.070 -0.098 0.000 2.893 481 H HA 0.221 4.775 4.556 -0.002 0.000 0.270 481 H C 1.008 176.203 175.328 -0.222 0.000 1.095 481 H CA 0.309 56.262 56.048 -0.158 0.000 1.186 481 H CB 0.357 30.031 29.762 -0.147 0.000 1.562 481 H HN 0.502 nan 8.280 nan 0.000 0.536 482 S N 0.645 116.194 115.700 -0.251 0.000 2.681 482 S HA 0.254 4.722 4.470 -0.002 0.000 0.270 482 S C 0.259 174.794 174.600 -0.108 0.000 1.209 482 S CA -1.083 56.914 58.200 -0.340 0.000 0.988 482 S CB 1.584 64.305 63.200 -0.799 0.000 1.006 482 S HN 0.276 nan 8.310 nan 0.000 0.558 483 E N 0.231 120.398 120.200 -0.055 0.000 2.408 483 E HA 0.308 4.656 4.350 -0.002 0.000 0.259 483 E C -0.442 176.146 176.600 -0.020 0.000 1.110 483 E CA -0.603 55.785 56.400 -0.019 0.000 0.929 483 E CB -0.015 29.680 29.700 -0.008 0.000 0.971 483 E HN 0.558 nan 8.360 nan 0.000 0.438 484 D N -0.082 120.292 120.400 -0.043 0.000 2.400 484 D HA 0.444 5.082 4.640 -0.002 0.000 0.238 484 D C -0.800 175.378 176.300 -0.202 0.000 1.157 484 D CA 0.628 54.581 54.000 -0.079 0.000 0.889 484 D CB 0.656 41.417 40.800 -0.064 0.000 1.199 484 D HN 0.645 nan 8.370 nan 0.000 0.436 485 A N 0.998 123.622 122.820 -0.326 0.000 2.544 485 A HA 0.575 4.894 4.320 -0.002 0.000 0.291 485 A C 0.496 177.750 177.584 -0.550 0.000 1.055 485 A CA 0.019 51.680 52.037 -0.627 0.000 0.651 485 A CB 0.135 18.339 19.000 -1.327 0.000 1.296 485 A HN 0.483 nan 8.150 nan 0.000 0.431 486 A N -0.554 121.958 122.820 -0.513 0.000 1.940 486 A HA -0.063 4.255 4.320 -0.002 0.000 0.219 486 A C 1.549 179.117 177.584 -0.027 0.000 1.176 486 A CA 2.404 54.352 52.037 -0.150 0.000 0.631 486 A CB -1.044 17.976 19.000 0.033 0.000 0.814 486 A HN 1.917 nan 8.150 nan 0.000 0.446 487 W N -0.002 121.231 121.300 -0.111 0.000 2.937 487 W HA 0.234 4.893 4.660 -0.002 0.000 0.245 487 W C 0.408 177.021 176.519 0.157 0.000 1.306 487 W CA -0.119 57.092 57.345 -0.224 0.000 1.470 487 W CB -0.473 28.727 29.460 -0.434 0.000 1.132 487 W HN 0.120 nan 8.180 nan 0.000 0.675 488 Q N 1.367 121.336 119.800 0.282 0.000 2.340 488 Q HA 0.171 4.509 4.340 -0.002 0.000 0.249 488 Q C 0.114 176.340 176.000 0.378 0.000 0.957 488 Q CA -0.330 55.709 55.803 0.394 0.000 0.882 488 Q CB 2.256 31.110 28.738 0.193 0.000 1.235 488 Q HN -0.073 nan 8.270 nan 0.000 0.439 489 V N 3.476 123.627 119.914 0.394 0.000 2.655 489 V HA -0.035 4.083 4.120 -0.002 0.000 0.300 489 V C 0.460 176.642 176.094 0.147 0.000 1.044 489 V CA 0.244 62.719 62.300 0.291 0.000 1.095 489 V CB 0.813 32.724 31.823 0.147 0.000 0.952 489 V HN 0.627 nan 8.190 nan 0.000 0.485 490 Q N 3.545 123.438 119.800 0.156 0.000 2.378 490 Q HA 0.562 4.901 4.340 -0.002 0.000 0.276 490 Q C -0.698 175.345 176.000 0.072 0.000 1.083 490 Q CA -0.909 54.945 55.803 0.084 0.000 0.856 490 Q CB 2.279 31.066 28.738 0.081 0.000 1.383 490 Q HN 0.598 nan 8.270 nan 0.000 0.458 491 K N -0.174 120.248 120.400 0.036 0.000 2.090 491 K HA 0.555 4.874 4.320 -0.002 0.000 0.249 491 K C 0.576 177.200 176.600 0.040 0.000 0.995 491 K CA 0.187 56.494 56.287 0.033 0.000 0.914 491 K CB 0.736 33.240 32.500 0.007 0.000 1.057 491 K HN 0.815 nan 8.250 nan 0.000 0.462 492 G N 0.712 109.539 108.800 0.046 0.000 2.596 492 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.295 492 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.295 492 G C 0.541 175.471 174.900 0.050 0.000 1.240 492 G CA 0.061 45.190 45.100 0.048 0.000 0.985 492 G HN 0.769 nan 8.290 nan 0.000 0.555 493 G N -0.411 108.409 108.800 0.035 0.000 3.707 493 G HA2 0.493 4.451 3.960 -0.002 0.000 0.286 493 G HA3 0.493 4.451 3.960 -0.002 0.000 0.286 493 G C 0.940 175.844 174.900 0.007 0.000 1.112 493 G CA 0.872 45.982 45.100 0.018 0.000 0.861 493 G HN 0.636 nan 8.290 nan 0.000 0.534 494 K N 0.174 120.587 120.400 0.022 0.000 2.404 494 K HA 0.066 4.385 4.320 -0.002 0.000 0.194 494 K C 0.061 176.687 176.600 0.042 0.000 1.023 494 K CA -0.255 56.045 56.287 0.021 0.000 1.094 494 K CB 0.234 32.746 32.500 0.021 0.000 0.841 494 K HN 0.222 nan 8.250 nan 0.000 0.523 495 N N 1.263 119.999 118.700 0.060 0.000 2.468 495 N HA -0.041 4.698 4.740 -0.002 0.000 0.265 495 N C 0.720 176.269 175.510 0.067 0.000 1.199 495 N CA 0.291 53.405 53.050 0.106 0.000 0.928 495 N CB 0.986 39.557 38.487 0.139 0.000 1.059 495 N HN 0.094 nan 8.380 nan 0.000 0.467 496 T N -1.401 113.219 114.554 0.110 0.000 3.044 496 T HA 0.286 4.634 4.350 -0.002 0.000 0.260 496 T C -0.105 174.527 174.700 -0.114 0.000 1.019 496 T CA 0.063 62.164 62.100 0.001 0.000 0.921 496 T CB -0.076 68.811 68.868 0.032 0.000 1.053 496 T HN 0.199 nan 8.240 nan 0.000 0.533 497 F N 0.453 120.452 119.950 0.081 0.000 2.588 497 F HA 0.719 5.244 4.527 -0.003 0.000 0.310 497 F C -0.833 175.036 175.800 0.114 0.000 1.082 497 F CA -1.278 56.769 58.000 0.077 0.000 0.929 497 F CB 2.465 41.506 39.000 0.069 0.000 1.254 497 F HN -0.116 nan 8.300 nan 0.000 0.455 498 V N 3.460 123.524 119.914 0.249 0.000 2.709 498 V HA 0.492 4.611 4.120 -0.002 0.000 0.308 498 V C -1.560 174.642 176.094 0.180 0.000 1.062 498 V CA -0.708 61.747 62.300 0.258 0.000 0.901 498 V CB 1.627 33.557 31.823 0.177 0.000 1.003 498 V HN 0.571 nan 8.190 nan 0.000 0.425 499 Y N 6.482 126.958 120.300 0.293 0.000 2.335 499 Y HA 0.337 4.885 4.550 -0.003 0.000 0.331 499 Y C 1.068 177.111 175.900 0.238 0.000 1.094 499 Y CA -0.062 58.210 58.100 0.286 0.000 1.253 499 Y CB 0.705 39.393 38.460 0.381 0.000 1.203 499 Y HN 0.830 nan 8.280 nan 0.000 0.508 500 N N 0.298 119.181 118.700 0.305 0.000 2.322 500 N HA -0.031 4.707 4.740 -0.002 0.000 0.270 500 N C 0.898 176.668 175.510 0.434 0.000 1.286 500 N CA 0.137 53.381 53.050 0.323 0.000 0.948 500 N CB 0.650 39.305 38.487 0.280 0.000 1.164 500 N HN 0.627 nan 8.380 nan 0.000 0.551 501 T N -1.367 113.472 114.554 0.475 0.000 3.163 501 T HA -0.068 4.280 4.350 -0.002 0.000 0.260 501 T C 0.692 175.496 174.700 0.173 0.000 1.156 501 T CA 0.811 63.085 62.100 0.291 0.000 1.072 501 T CB -0.265 68.664 68.868 0.102 0.000 0.937 501 T HN 0.618 nan 8.240 nan 0.000 0.528 502 E N 0.088 120.362 120.200 0.125 0.000 2.558 502 E HA 0.566 4.914 4.350 -0.002 0.000 0.205 502 E C 0.772 177.248 176.600 -0.205 0.000 1.006 502 E CA 0.483 56.868 56.400 -0.024 0.000 0.961 502 E CB -0.259 29.417 29.700 -0.040 0.000 1.044 502 E HN 0.312 nan 8.360 nan 0.000 0.465 503 A N 0.730 123.579 122.820 0.048 0.000 2.905 503 A HA -0.202 4.117 4.320 -0.002 0.000 0.260 503 A C -0.559 177.036 177.584 0.019 0.000 1.398 503 A CA 0.969 53.056 52.037 0.084 0.000 0.840 503 A CB -2.431 16.378 19.000 -0.319 0.000 1.059 503 A HN 0.439 nan 8.150 nan 0.000 0.647 504 H N -0.616 118.553 119.070 0.164 0.000 2.594 504 H HA 0.407 4.961 4.556 -0.003 0.000 0.304 504 H C -2.813 172.457 175.328 -0.098 0.000 1.068 504 H CA -2.047 54.014 56.048 0.022 0.000 1.308 504 H CB 0.737 30.519 29.762 0.034 0.000 1.409 504 H HN 0.237 nan 8.280 nan 0.000 0.460 505 P HA 0.040 nan 4.420 nan 0.000 0.270 505 P C -0.137 177.245 177.300 0.136 0.000 1.242 505 P CA 0.024 62.901 63.100 -0.371 0.000 0.768 505 P CB 0.511 31.866 31.700 -0.576 0.000 0.820 506 I N 1.982 122.663 120.570 0.185 0.000 2.404 506 I HA 0.209 4.378 4.170 -0.002 0.000 0.293 506 I C 0.860 177.024 176.117 0.079 0.000 0.992 506 I CA -0.625 60.782 61.300 0.178 0.000 1.149 506 I CB 1.505 39.541 38.000 0.061 0.000 1.315 506 I HN 0.234 nan 8.210 nan 0.000 0.446 507 S N 5.288 120.887 115.700 -0.167 0.000 2.549 507 S HA 0.296 4.765 4.470 -0.002 0.000 0.283 507 S C 0.189 174.664 174.600 -0.208 0.000 1.320 507 S CA -0.631 57.174 58.200 -0.658 0.000 1.058 507 S CB 0.541 63.418 63.200 -0.537 0.000 0.882 507 S HN 0.414 nan 8.310 nan 0.000 0.498 508 V N 3.302 123.034 119.914 -0.303 0.000 3.051 508 V HA 0.734 4.852 4.120 -0.002 0.000 0.306 508 V C 0.820 176.611 176.094 -0.506 0.000 1.083 508 V CA -0.579 61.518 62.300 -0.338 0.000 1.104 508 V CB -0.291 31.358 31.823 -0.289 0.000 1.027 508 V HN 1.107 nan 8.190 nan 0.000 0.483 509 A N 3.568 125.806 122.820 -0.970 0.000 2.448 509 A HA 0.599 4.917 4.320 -0.002 0.000 0.239 509 A C 0.740 178.129 177.584 -0.325 0.000 1.080 509 A CA 0.146 51.808 52.037 -0.625 0.000 0.779 509 A CB -0.210 18.365 19.000 -0.709 0.000 1.026 509 A HN 1.232 nan 8.150 nan 0.000 0.499 510 R N 0.000 120.382 120.500 -0.197 0.000 2.786 510 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 510 R CA 0.000 56.020 56.100 -0.134 0.000 0.921 510 R CB 0.000 30.216 30.300 -0.140 0.000 0.687 510 R HN 0.000 nan 8.270 nan 0.000 0.535