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 3h4h_1_B DATA FIRST_RESID 5 DATA SEQUENCE TAAEIAALPR QKVELVDPPF VHAHSQVAEG GPKVVEFTMV IEEKKIVIDD DATA SEQUENCE AGTEVHAMAF NGTVPGPLMV VHQDDYLELT LINPETNTLT HNIDFHAATG DATA SEQUENCE ALGGGGLTEI NPGEKTILRF KATKPGVFVY HCAPPGMVPW HVVSGMNGAI DATA SEQUENCE MVLPREGLHD GKGKALTYDK IYYVGEQDFY VPRDENGKYK KYEAPGDAYE DATA SEQUENCE DTVKVMRTLT PTHVVFNGAV GALTGDKAMT AAVGEKVLIV HSQANRDTRP DATA SEQUENCE HLIGGHGDYV WATGKFNTPP DVDQETWFIP GGAAGAAFYT FQQPGIYAYV DATA SEQUENCE NHNLIEAXEL GAAAHFKVTG EWNDDLMTSV LAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.676 174.700 -0.039 0.000 1.109 5 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 5 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 6 A N 0.930 123.723 122.820 -0.044 0.000 1.917 6 A HA 0.229 4.549 4.320 -0.000 0.000 0.219 6 A C 2.592 180.134 177.584 -0.070 0.000 1.182 6 A CA 2.836 54.833 52.037 -0.067 0.000 0.633 6 A CB -1.541 17.430 19.000 -0.049 0.000 0.819 6 A HN 1.717 nan 8.150 nan 0.000 0.448 7 A N -0.307 122.485 122.820 -0.048 0.000 1.902 7 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 7 A C 1.926 179.480 177.584 -0.050 0.000 1.181 7 A CA 1.746 53.757 52.037 -0.044 0.000 0.623 7 A CB -0.554 18.429 19.000 -0.029 0.000 0.818 7 A HN 0.656 nan 8.150 nan 0.000 0.443 8 E N -0.295 119.878 120.200 -0.045 0.000 2.072 8 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 8 E C 1.886 178.444 176.600 -0.070 0.000 0.985 8 E CA 1.184 57.560 56.400 -0.039 0.000 0.801 8 E CB -0.291 29.400 29.700 -0.015 0.000 0.750 8 E HN 0.702 nan 8.360 nan 0.000 0.452 9 I N 1.180 121.676 120.570 -0.123 0.000 2.226 9 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 9 I C 2.520 178.522 176.117 -0.191 0.000 1.100 9 I CA 0.938 62.091 61.300 -0.244 0.000 1.374 9 I CB -0.343 37.416 38.000 -0.401 0.000 1.057 9 I HN 0.084 nan 8.210 nan 0.000 0.413 10 A N 0.672 123.411 122.820 -0.135 0.000 2.019 10 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 10 A C 2.422 179.959 177.584 -0.078 0.000 1.164 10 A CA 1.642 53.617 52.037 -0.102 0.000 0.644 10 A CB -0.565 18.388 19.000 -0.078 0.000 0.805 10 A HN 0.446 nan 8.150 nan 0.000 0.449 11 A N -0.729 122.051 122.820 -0.067 0.000 2.123 11 A HA 0.377 4.697 4.320 -0.000 0.000 0.214 11 A C 0.954 178.511 177.584 -0.044 0.000 1.152 11 A CA -0.096 51.912 52.037 -0.048 0.000 0.728 11 A CB -0.332 18.646 19.000 -0.036 0.000 0.814 11 A HN 0.437 nan 8.150 nan 0.000 0.464 12 L N 1.515 122.705 121.223 -0.055 0.000 2.439 12 L HA 0.208 4.548 4.340 -0.000 0.000 0.269 12 L C -1.945 174.900 176.870 -0.041 0.000 1.179 12 L CA -1.803 53.015 54.840 -0.038 0.000 0.828 12 L CB 0.221 42.261 42.059 -0.031 0.000 1.106 12 L HN 0.131 nan 8.230 nan 0.000 0.467 13 P HA 0.169 nan 4.420 nan 0.000 0.271 13 P C -0.924 176.350 177.300 -0.043 0.000 1.218 13 P CA -0.399 62.680 63.100 -0.035 0.000 0.780 13 P CB 0.729 32.413 31.700 -0.028 0.000 0.901 14 R N 1.166 121.633 120.500 -0.055 0.000 2.486 14 R HA 0.455 4.795 4.340 -0.000 0.000 0.286 14 R C 0.061 176.314 176.300 -0.079 0.000 0.999 14 R CA -0.358 55.699 56.100 -0.072 0.000 0.993 14 R CB 0.840 31.094 30.300 -0.077 0.000 1.084 14 R HN 0.459 nan 8.270 nan 0.000 0.487 15 Q N 1.903 121.637 119.800 -0.110 0.000 2.303 15 Q HA 0.280 4.620 4.340 -0.000 0.000 0.267 15 Q C -1.305 174.570 176.000 -0.209 0.000 1.011 15 Q CA -0.955 54.770 55.803 -0.129 0.000 0.740 15 Q CB 1.266 29.938 28.738 -0.109 0.000 1.250 15 Q HN 0.210 nan 8.270 nan 0.000 0.458 16 K N 2.911 123.202 120.400 -0.182 0.000 2.276 16 K HA 0.346 4.666 4.320 -0.000 0.000 0.285 16 K C -1.515 174.934 176.600 -0.253 0.000 1.062 16 K CA -0.209 55.944 56.287 -0.223 0.000 0.918 16 K CB 0.972 33.389 32.500 -0.138 0.000 1.055 16 K HN 0.349 nan 8.250 nan 0.000 0.477 17 V N 4.146 123.812 119.914 -0.413 0.000 2.472 17 V HA 0.290 4.410 4.120 -0.000 0.000 0.290 17 V C -0.341 175.631 176.094 -0.202 0.000 1.037 17 V CA -0.864 61.201 62.300 -0.391 0.000 0.908 17 V CB 1.507 32.873 31.823 -0.763 0.000 0.985 17 V HN 0.733 nan 8.190 nan 0.000 0.454 18 E N 3.572 123.721 120.200 -0.086 0.000 2.130 18 E HA 0.439 4.789 4.350 -0.000 0.000 0.284 18 E C -0.537 176.113 176.600 0.083 0.000 1.018 18 E CA -0.065 56.342 56.400 0.013 0.000 0.817 18 E CB 0.955 30.673 29.700 0.029 0.000 1.078 18 E HN 0.488 nan 8.360 nan 0.000 0.396 19 L N 3.124 124.433 121.223 0.144 0.000 2.439 19 L HA 0.278 4.618 4.340 -0.000 0.000 0.269 19 L C 0.098 177.094 176.870 0.210 0.000 1.179 19 L CA -0.461 54.513 54.840 0.225 0.000 0.828 19 L CB 0.445 42.638 42.059 0.222 0.000 1.106 19 L HN 0.339 nan 8.230 nan 0.000 0.467 20 V N -1.772 118.297 119.914 0.258 0.000 2.919 20 V HA 0.512 4.632 4.120 -0.000 0.000 0.316 20 V C -0.666 175.574 176.094 0.243 0.000 1.077 20 V CA -1.099 61.336 62.300 0.224 0.000 0.977 20 V CB 1.960 33.919 31.823 0.226 0.000 1.039 20 V HN 0.517 nan 8.190 nan 0.000 0.441 21 D N 3.142 123.681 120.400 0.231 0.000 2.351 21 D HA 0.401 5.041 4.640 -0.000 0.000 0.251 21 D C -2.473 173.992 176.300 0.276 0.000 1.137 21 D CA -1.101 53.035 54.000 0.227 0.000 0.879 21 D CB 1.181 42.096 40.800 0.191 0.000 1.181 21 D HN 0.511 nan 8.370 nan 0.000 0.448 22 P HA 0.035 nan 4.420 nan 0.000 0.268 22 P C -1.870 175.437 177.300 0.012 0.000 1.208 22 P CA -0.808 62.361 63.100 0.114 0.000 0.777 22 P CB 0.194 31.905 31.700 0.018 0.000 0.875 23 P HA 0.070 nan 4.420 nan 0.000 0.257 23 P C -0.294 176.909 177.300 -0.162 0.000 1.281 23 P CA 0.237 63.186 63.100 -0.252 0.000 0.826 23 P CB 0.131 31.579 31.700 -0.419 0.000 1.237 24 F N 0.073 120.130 119.950 0.179 0.000 2.403 24 F HA 0.265 4.792 4.527 -0.000 0.000 0.320 24 F C 1.099 176.977 175.800 0.129 0.000 1.176 24 F CA -0.496 57.586 58.000 0.136 0.000 1.206 24 F CB 0.470 39.537 39.000 0.111 0.000 1.235 24 F HN -0.354 nan 8.300 nan 0.000 0.565 25 V N 0.583 120.663 119.914 0.276 0.000 2.656 25 V HA 0.195 4.314 4.120 -0.000 0.000 0.307 25 V C -0.121 176.083 176.094 0.183 0.000 1.051 25 V CA -1.106 61.287 62.300 0.155 0.000 0.893 25 V CB 1.532 33.382 31.823 0.045 0.000 0.999 25 V HN 0.808 nan 8.190 nan 0.000 0.426 26 H N 2.905 122.115 119.070 0.233 0.000 2.929 26 H HA 0.378 4.933 4.556 -0.000 0.000 0.358 26 H C 0.275 175.792 175.328 0.315 0.000 1.111 26 H CA 0.064 56.252 56.048 0.235 0.000 1.409 26 H CB 0.836 30.737 29.762 0.232 0.000 1.373 26 H HN 0.817 nan 8.280 nan 0.000 0.610 27 A N 4.017 127.060 122.820 0.371 0.000 2.567 27 A HA 0.125 4.444 4.320 -0.000 0.000 0.240 27 A C 0.205 178.020 177.584 0.386 0.000 1.053 27 A CA 0.603 52.790 52.037 0.250 0.000 0.755 27 A CB -0.411 18.681 19.000 0.153 0.000 0.978 27 A HN 1.045 nan 8.150 nan 0.000 0.507 28 H N -0.468 118.686 119.070 0.139 0.000 2.948 28 H HA 0.674 5.230 4.556 -0.000 0.000 0.315 28 H C -1.063 174.334 175.328 0.115 0.000 1.360 28 H CA -0.346 55.797 56.048 0.157 0.000 1.125 28 H CB 0.732 30.565 29.762 0.118 0.000 1.844 28 H HN 0.744 nan 8.280 nan 0.000 0.529 29 S N 0.213 116.041 115.700 0.213 0.000 2.472 29 S HA 0.210 4.680 4.470 -0.000 0.000 0.303 29 S C 0.713 175.468 174.600 0.258 0.000 1.099 29 S CA -0.807 57.453 58.200 0.100 0.000 1.077 29 S CB 2.751 65.990 63.200 0.064 0.000 1.031 29 S HN 0.706 nan 8.310 nan 0.000 0.487 30 Q N 1.014 120.857 119.800 0.072 0.000 2.050 30 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 30 Q C 0.106 176.225 176.000 0.199 0.000 0.980 30 Q CA 1.110 56.963 55.803 0.083 0.000 0.840 30 Q CB -0.129 28.475 28.738 -0.222 0.000 0.898 30 Q HN 0.655 nan 8.270 nan 0.000 0.424 31 V N 1.516 121.457 119.914 0.044 0.000 2.432 31 V HA 0.309 4.429 4.120 -0.000 0.000 0.275 31 V C -0.040 175.951 176.094 -0.171 0.000 1.043 31 V CA -0.690 61.595 62.300 -0.024 0.000 0.925 31 V CB 0.984 32.774 31.823 -0.054 0.000 0.985 31 V HN 0.250 nan 8.190 nan 0.000 0.466 32 A N 4.515 127.076 122.820 -0.431 0.000 2.511 32 A HA 0.274 4.594 4.320 -0.000 0.000 0.242 32 A C 0.269 177.690 177.584 -0.271 0.000 1.069 32 A CA -0.100 51.540 52.037 -0.662 0.000 0.763 32 A CB -0.122 18.489 19.000 -0.648 0.000 1.001 32 A HN 0.894 nan 8.150 nan 0.000 0.498 33 E N 1.544 121.625 120.200 -0.199 0.000 2.081 33 E HA 0.497 4.846 4.350 -0.000 0.000 0.281 33 E C 0.742 177.289 176.600 -0.087 0.000 0.986 33 E CA 0.721 57.058 56.400 -0.106 0.000 0.796 33 E CB 0.974 30.633 29.700 -0.067 0.000 1.085 33 E HN 1.358 nan 8.360 nan 0.000 0.398 34 G N 2.277 111.034 108.800 -0.072 0.000 2.681 34 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.220 34 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.220 34 G C 0.388 175.258 174.900 -0.051 0.000 1.353 34 G CA -0.797 44.273 45.100 -0.051 0.000 0.872 34 G HN 0.741 nan 8.290 nan 0.000 0.557 35 G N -0.157 108.625 108.800 -0.031 0.000 2.588 35 G HA2 0.645 4.605 3.960 -0.000 0.000 0.278 35 G HA3 0.645 4.605 3.960 -0.000 0.000 0.278 35 G C -2.094 172.801 174.900 -0.008 0.000 1.307 35 G CA -0.158 44.932 45.100 -0.018 0.000 1.016 35 G HN 0.710 nan 8.290 nan 0.000 0.503 36 P HA 0.175 nan 4.420 nan 0.000 0.265 36 P C -0.390 176.946 177.300 0.060 0.000 1.187 36 P CA 0.455 63.579 63.100 0.040 0.000 0.766 36 P CB 0.564 32.306 31.700 0.070 0.000 0.820 37 K N 0.967 121.407 120.400 0.067 0.000 2.395 37 K HA 0.521 4.841 4.320 -0.000 0.000 0.247 37 K C -1.119 175.532 176.600 0.086 0.000 0.973 37 K CA -1.097 55.219 56.287 0.048 0.000 0.828 37 K CB 2.000 34.508 32.500 0.014 0.000 1.272 37 K HN 0.043 nan 8.250 nan 0.000 0.439 38 V N 2.905 122.836 119.914 0.029 0.000 2.348 38 V HA 0.160 4.280 4.120 -0.000 0.000 0.270 38 V C -0.379 175.674 176.094 -0.069 0.000 1.037 38 V CA -0.733 61.568 62.300 0.002 0.000 0.872 38 V CB 1.067 32.847 31.823 -0.070 0.000 1.002 38 V HN 0.405 nan 8.190 nan 0.000 0.464 39 V N 5.473 125.332 119.914 -0.091 0.000 2.383 39 V HA 0.367 4.487 4.120 -0.000 0.000 0.275 39 V C 0.171 176.062 176.094 -0.338 0.000 1.036 39 V CA -0.621 61.547 62.300 -0.220 0.000 0.889 39 V CB 1.262 32.991 31.823 -0.157 0.000 0.985 39 V HN 0.890 nan 8.190 nan 0.000 0.459 40 E N 4.515 124.434 120.200 -0.467 0.000 2.166 40 E HA 0.649 4.998 4.350 -0.000 0.000 0.275 40 E C -1.431 174.816 176.600 -0.588 0.000 0.941 40 E CA -0.301 55.883 56.400 -0.360 0.000 0.784 40 E CB 1.862 31.437 29.700 -0.209 0.000 1.115 40 E HN 0.540 nan 8.360 nan 0.000 0.399 41 F N 0.468 120.375 119.950 -0.072 0.000 2.576 41 F HA 0.449 4.976 4.527 -0.000 0.000 0.313 41 F C 0.110 175.895 175.800 -0.026 0.000 1.078 41 F CA -0.739 57.225 58.000 -0.059 0.000 0.921 41 F CB 2.508 41.472 39.000 -0.059 0.000 1.232 41 F HN 0.174 nan 8.300 nan 0.000 0.459 42 T N 3.590 118.255 114.554 0.185 0.000 2.848 42 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 42 T C -0.661 174.114 174.700 0.125 0.000 0.995 42 T CA -0.673 61.501 62.100 0.123 0.000 0.970 42 T CB 1.287 70.200 68.868 0.075 0.000 0.976 42 T HN 0.402 nan 8.240 nan 0.000 0.441 43 M N 2.715 122.384 119.600 0.115 0.000 2.393 43 M HA 0.503 4.983 4.480 -0.000 0.000 0.299 43 M C -1.123 175.254 176.300 0.128 0.000 1.103 43 M CA -1.031 54.345 55.300 0.127 0.000 0.910 43 M CB 2.561 35.243 32.600 0.138 0.000 1.659 43 M HN 0.237 nan 8.290 nan 0.000 0.445 44 V N 4.023 124.004 119.914 0.111 0.000 2.427 44 V HA 0.442 4.562 4.120 -0.000 0.000 0.286 44 V C 0.006 176.139 176.094 0.066 0.000 1.034 44 V CA -0.642 61.708 62.300 0.082 0.000 0.893 44 V CB 1.601 33.459 31.823 0.059 0.000 0.982 44 V HN 0.694 nan 8.190 nan 0.000 0.452 45 I N 4.723 125.302 120.570 0.015 0.000 2.496 45 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 45 I C 0.246 176.298 176.117 -0.108 0.000 1.080 45 I CA 0.143 61.368 61.300 -0.123 0.000 1.404 45 I CB 0.514 38.338 38.000 -0.294 0.000 1.403 45 I HN 0.527 nan 8.210 nan 0.000 0.539 46 E N 6.465 126.592 120.200 -0.121 0.000 2.185 46 E HA 0.284 4.634 4.350 -0.000 0.000 0.261 46 E C -0.963 175.574 176.600 -0.104 0.000 0.879 46 E CA -0.570 55.785 56.400 -0.076 0.000 0.756 46 E CB 1.561 31.243 29.700 -0.030 0.000 1.152 46 E HN 0.496 nan 8.360 nan 0.000 0.416 47 E N 3.090 123.247 120.200 -0.072 0.000 2.217 47 E HA 0.138 4.488 4.350 -0.000 0.000 0.279 47 E C -0.114 176.478 176.600 -0.012 0.000 1.068 47 E CA 0.062 56.434 56.400 -0.047 0.000 0.882 47 E CB 0.581 30.284 29.700 0.005 0.000 1.039 47 E HN 0.292 nan 8.360 nan 0.000 0.418 48 K N 1.927 122.312 120.400 -0.025 0.000 2.546 48 K HA 0.389 4.709 4.320 -0.000 0.000 0.264 48 K C -1.007 175.545 176.600 -0.081 0.000 0.937 48 K CA -1.067 55.202 56.287 -0.030 0.000 0.833 48 K CB 1.642 34.120 32.500 -0.037 0.000 1.378 48 K HN 0.048 nan 8.250 nan 0.000 0.432 49 K N 2.980 123.303 120.400 -0.128 0.000 2.339 49 K HA 0.282 4.602 4.320 -0.000 0.000 0.286 49 K C 0.127 176.617 176.600 -0.184 0.000 1.050 49 K CA -0.301 55.830 56.287 -0.259 0.000 0.956 49 K CB 0.310 32.634 32.500 -0.292 0.000 0.990 49 K HN 0.612 nan 8.250 nan 0.000 0.475 50 I N -1.227 119.215 120.570 -0.213 0.000 2.740 50 I HA 0.473 4.643 4.170 -0.000 0.000 0.303 50 I C -0.656 175.328 176.117 -0.223 0.000 1.044 50 I CA -1.350 59.843 61.300 -0.178 0.000 1.064 50 I CB 1.903 39.813 38.000 -0.151 0.000 1.249 50 I HN 0.083 nan 8.210 nan 0.000 0.433 51 V N 5.277 125.084 119.914 -0.178 0.000 2.370 51 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 51 V C 0.905 176.876 176.094 -0.206 0.000 1.029 51 V CA -0.359 61.828 62.300 -0.188 0.000 0.870 51 V CB 1.332 33.080 31.823 -0.125 0.000 0.984 51 V HN 0.819 nan 8.190 nan 0.000 0.451 52 I N 0.654 121.046 120.570 -0.298 0.000 3.956 52 I HA 0.437 4.607 4.170 -0.000 0.000 0.333 52 I C 0.193 176.191 176.117 -0.199 0.000 1.302 52 I CA 0.006 61.121 61.300 -0.309 0.000 1.122 52 I CB 0.404 38.052 38.000 -0.588 0.000 1.013 52 I HN 0.672 nan 8.210 nan 0.000 0.405 53 D N -1.320 118.988 120.400 -0.153 0.000 2.677 53 D HA 0.188 4.828 4.640 -0.000 0.000 0.298 53 D C -0.316 175.959 176.300 -0.042 0.000 1.250 53 D CA -0.544 53.422 54.000 -0.056 0.000 0.888 53 D CB 0.620 41.435 40.800 0.026 0.000 1.397 53 D HN -0.209 nan 8.370 nan 0.000 0.461 54 D N -0.742 119.649 120.400 -0.016 0.000 2.323 54 D HA 0.180 4.820 4.640 -0.000 0.000 0.209 54 D C 1.741 178.038 176.300 -0.005 0.000 0.973 54 D CA 1.141 55.132 54.000 -0.014 0.000 0.874 54 D CB -0.053 40.741 40.800 -0.009 0.000 0.930 54 D HN 0.488 nan 8.370 nan 0.000 0.521 55 A N -0.203 122.623 122.820 0.010 0.000 2.066 55 A HA 0.332 4.652 4.320 -0.000 0.000 0.218 55 A C 1.843 179.433 177.584 0.010 0.000 1.157 55 A CA 1.358 53.411 52.037 0.026 0.000 0.670 55 A CB -0.175 18.868 19.000 0.071 0.000 0.804 55 A HN 0.266 nan 8.150 nan 0.000 0.453 56 G N -1.905 106.882 108.800 -0.021 0.000 2.148 56 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.203 56 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.203 56 G C 0.249 175.106 174.900 -0.071 0.000 0.993 56 G CA 0.115 45.188 45.100 -0.044 0.000 0.661 56 G HN 0.569 nan 8.290 nan 0.000 0.518 57 T N 1.565 116.061 114.554 -0.097 0.000 2.908 57 T HA 0.364 4.714 4.350 -0.000 0.000 0.301 57 T C 0.367 174.913 174.700 -0.257 0.000 1.019 57 T CA 0.688 62.680 62.100 -0.180 0.000 1.152 57 T CB 1.126 69.775 68.868 -0.365 0.000 0.966 57 T HN 0.432 nan 8.240 nan 0.000 0.540 58 E N 1.546 121.620 120.200 -0.210 0.000 2.202 58 E HA 0.587 4.937 4.350 -0.000 0.000 0.272 58 E C -0.883 175.553 176.600 -0.273 0.000 0.951 58 E CA -0.828 55.429 56.400 -0.238 0.000 0.813 58 E CB 1.813 31.409 29.700 -0.174 0.000 1.151 58 E HN 0.264 nan 8.360 nan 0.000 0.398 59 V N 2.420 122.122 119.914 -0.352 0.000 2.709 59 V HA 0.136 4.256 4.120 -0.000 0.000 0.308 59 V C -0.535 175.398 176.094 -0.268 0.000 1.062 59 V CA -0.864 61.249 62.300 -0.311 0.000 0.901 59 V CB 1.854 33.315 31.823 -0.604 0.000 1.003 59 V HN 0.695 nan 8.190 nan 0.000 0.425 60 H N 3.478 122.498 119.070 -0.083 0.000 3.067 60 H HA 0.424 4.980 4.556 -0.000 0.000 0.265 60 H C 0.436 175.686 175.328 -0.130 0.000 1.234 60 H CA 0.178 56.181 56.048 -0.076 0.000 1.452 60 H CB 0.914 30.663 29.762 -0.022 0.000 1.527 60 H HN 0.793 nan 8.280 nan 0.000 0.486 61 A N 4.129 126.906 122.820 -0.073 0.000 2.322 61 A HA 0.464 4.784 4.320 -0.000 0.000 0.269 61 A C 0.373 177.883 177.584 -0.124 0.000 1.094 61 A CA -0.478 51.514 52.037 -0.075 0.000 0.807 61 A CB 0.522 19.495 19.000 -0.046 0.000 1.047 61 A HN 0.711 nan 8.150 nan 0.000 0.487 62 M N 1.854 121.347 119.600 -0.178 0.000 2.046 62 M HA 0.499 4.979 4.480 -0.000 0.000 0.309 62 M C -0.327 175.801 176.300 -0.287 0.000 0.935 62 M CA 0.008 55.144 55.300 -0.274 0.000 0.915 62 M CB 1.771 34.155 32.600 -0.360 0.000 1.474 62 M HN 0.712 nan 8.290 nan 0.000 0.415 63 A N 3.365 126.026 122.820 -0.265 0.000 2.340 63 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 63 A C -0.968 176.543 177.584 -0.122 0.000 1.195 63 A CA -0.543 51.408 52.037 -0.143 0.000 0.769 63 A CB 0.407 19.381 19.000 -0.044 0.000 1.163 63 A HN 0.673 nan 8.150 nan 0.000 0.472 64 F N 2.293 122.248 119.950 0.010 0.000 2.571 64 F HA 0.118 4.645 4.527 -0.000 0.000 0.384 64 F C 1.468 177.304 175.800 0.061 0.000 1.058 64 F CA 1.363 59.389 58.000 0.043 0.000 1.200 64 F CB 0.126 39.213 39.000 0.145 0.000 1.077 64 F HN 0.848 nan 8.300 nan 0.000 0.558 65 N N 1.945 120.785 118.700 0.233 0.000 2.828 65 N HA -0.222 4.517 4.740 -0.000 0.000 0.248 65 N C 1.004 176.583 175.510 0.115 0.000 1.044 65 N CA 1.420 54.567 53.050 0.162 0.000 0.851 65 N CB -1.115 37.481 38.487 0.183 0.000 1.136 65 N HN 1.132 nan 8.380 nan 0.000 0.572 66 G N -2.429 106.420 108.800 0.081 0.000 2.162 66 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 66 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 66 G C 0.124 175.057 174.900 0.055 0.000 0.976 66 G CA 1.452 46.580 45.100 0.047 0.000 0.655 66 G HN 1.380 nan 8.290 nan 0.000 0.533 67 T N -2.720 111.888 114.554 0.090 0.000 2.924 67 T HA 0.728 5.078 4.350 -0.000 0.000 0.291 67 T C -0.633 174.122 174.700 0.091 0.000 1.045 67 T CA -0.555 61.597 62.100 0.086 0.000 1.015 67 T CB 3.033 71.965 68.868 0.106 0.000 1.103 67 T HN 0.816 nan 8.240 nan 0.000 0.496 68 V N 3.974 123.928 119.914 0.066 0.000 2.376 68 V HA 0.472 4.592 4.120 -0.000 0.000 0.287 68 V C -2.122 173.978 176.094 0.009 0.000 1.015 68 V CA -1.853 60.482 62.300 0.057 0.000 0.834 68 V CB 1.419 33.299 31.823 0.094 0.000 1.001 68 V HN 0.844 nan 8.190 nan 0.000 0.428 69 P HA 0.211 nan 4.420 nan 0.000 0.274 69 P C 0.420 177.797 177.300 0.128 0.000 1.256 69 P CA 0.018 63.129 63.100 0.017 0.000 0.795 69 P CB 0.863 32.529 31.700 -0.056 0.000 1.038 70 G N 0.998 109.917 108.800 0.199 0.000 2.647 70 G HA2 0.197 4.157 3.960 -0.000 0.000 0.234 70 G HA3 0.197 4.157 3.960 -0.000 0.000 0.234 70 G C -2.225 172.867 174.900 0.320 0.000 1.252 70 G CA -0.656 44.635 45.100 0.318 0.000 0.846 70 G HN 0.429 nan 8.290 nan 0.000 0.589 71 P HA 0.132 nan 4.420 nan 0.000 0.274 71 P C -0.354 177.074 177.300 0.215 0.000 1.237 71 P CA -0.630 62.639 63.100 0.281 0.000 0.793 71 P CB 1.165 33.002 31.700 0.229 0.000 0.977 72 L N 2.704 123.992 121.223 0.110 0.000 2.313 72 L HA 0.254 4.594 4.340 -0.000 0.000 0.282 72 L C 0.263 177.124 176.870 -0.015 0.000 1.092 72 L CA 0.162 54.927 54.840 -0.125 0.000 0.831 72 L CB -0.263 41.611 42.059 -0.308 0.000 1.159 72 L HN 0.293 nan 8.230 nan 0.000 0.442 73 M N 4.995 124.533 119.600 -0.102 0.000 2.233 73 M HA 0.431 4.911 4.480 -0.000 0.000 0.355 73 M C -0.923 175.362 176.300 -0.024 0.000 1.191 73 M CA -0.520 54.623 55.300 -0.262 0.000 1.101 73 M CB 1.570 33.626 32.600 -0.907 0.000 1.592 73 M HN 0.289 nan 8.290 nan 0.000 0.461 74 V N 4.537 124.643 119.914 0.321 0.000 2.487 74 V HA 0.703 4.823 4.120 -0.000 0.000 0.298 74 V C -0.306 175.931 176.094 0.238 0.000 1.028 74 V CA -0.700 61.643 62.300 0.071 0.000 0.860 74 V CB 1.698 33.311 31.823 -0.350 0.000 0.991 74 V HN 0.753 nan 8.190 nan 0.000 0.427 75 V N 1.839 121.789 119.914 0.060 0.000 3.167 75 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 75 V C -0.990 175.037 176.094 -0.113 0.000 1.207 75 V CA -0.876 61.463 62.300 0.066 0.000 1.059 75 V CB 2.262 34.122 31.823 0.062 0.000 1.079 75 V HN 0.825 nan 8.190 nan 0.000 0.446 76 H N -0.200 118.900 119.070 0.049 0.000 2.567 76 H HA 0.549 5.105 4.556 -0.000 0.000 0.345 76 H C -0.111 175.221 175.328 0.007 0.000 1.169 76 H CA -0.269 55.803 56.048 0.040 0.000 1.227 76 H CB 1.190 30.972 29.762 0.034 0.000 1.607 76 H HN 0.903 nan 8.280 nan 0.000 0.534 77 Q N 1.301 121.186 119.800 0.142 0.000 2.283 77 Q HA -0.121 4.219 4.340 -0.000 0.000 0.301 77 Q C -0.323 175.680 176.000 0.005 0.000 1.063 77 Q CA 0.632 56.474 55.803 0.065 0.000 0.952 77 Q CB 0.156 28.946 28.738 0.086 0.000 1.166 77 Q HN 0.738 nan 8.270 nan 0.000 0.381 78 D N 1.518 121.868 120.400 -0.083 0.000 2.946 78 D HA -0.179 4.461 4.640 -0.000 0.000 0.202 78 D C -0.763 175.379 176.300 -0.264 0.000 1.068 78 D CA 1.164 55.053 54.000 -0.184 0.000 1.011 78 D CB -0.592 40.148 40.800 -0.101 0.000 1.105 78 D HN 0.606 nan 8.370 nan 0.000 0.425 79 D N -0.593 119.706 120.400 -0.168 0.000 2.361 79 D HA 0.180 4.820 4.640 -0.000 0.000 0.239 79 D C 0.435 176.513 176.300 -0.370 0.000 1.200 79 D CA 0.327 54.243 54.000 -0.140 0.000 0.915 79 D CB 0.236 41.022 40.800 -0.023 0.000 1.170 79 D HN 0.070 nan 8.370 nan 0.000 0.444 80 Y N 0.075 120.280 120.300 -0.158 0.000 2.342 80 Y HA 0.366 4.916 4.550 -0.000 0.000 0.334 80 Y C 0.320 176.016 175.900 -0.340 0.000 1.067 80 Y CA -0.758 57.183 58.100 -0.265 0.000 1.128 80 Y CB 1.176 39.525 38.460 -0.185 0.000 1.200 80 Y HN 0.116 nan 8.280 nan 0.000 0.464 81 L N 3.759 124.669 121.223 -0.523 0.000 2.264 81 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 81 L C -0.541 176.111 176.870 -0.364 0.000 1.044 81 L CA -0.350 54.194 54.840 -0.494 0.000 0.807 81 L CB 0.827 42.325 42.059 -0.935 0.000 1.192 81 L HN 0.722 nan 8.230 nan 0.000 0.425 82 E N 5.224 125.355 120.200 -0.114 0.000 2.141 82 E HA 0.286 4.636 4.350 -0.000 0.000 0.259 82 E C -1.572 175.055 176.600 0.045 0.000 0.883 82 E CA -0.806 55.564 56.400 -0.049 0.000 0.744 82 E CB 1.453 31.120 29.700 -0.055 0.000 1.150 82 E HN 0.508 nan 8.360 nan 0.000 0.420 83 L N 4.274 125.546 121.223 0.081 0.000 2.272 83 L HA 0.429 4.768 4.340 -0.000 0.000 0.289 83 L C -0.726 176.213 176.870 0.116 0.000 1.032 83 L CA -0.011 54.918 54.840 0.149 0.000 0.810 83 L CB 1.703 43.892 42.059 0.217 0.000 1.205 83 L HN 0.372 nan 8.230 nan 0.000 0.422 84 T N 6.591 121.206 114.554 0.101 0.000 2.728 84 T HA 0.449 4.799 4.350 -0.000 0.000 0.296 84 T C -0.574 174.185 174.700 0.097 0.000 0.940 84 T CA -0.014 62.137 62.100 0.084 0.000 1.013 84 T CB 0.431 69.335 68.868 0.060 0.000 0.912 84 T HN 0.454 nan 8.240 nan 0.000 0.484 85 L N 5.798 127.083 121.223 0.102 0.000 2.333 85 L HA 0.660 5.000 4.340 -0.000 0.000 0.280 85 L C -1.123 175.811 176.870 0.108 0.000 1.004 85 L CA -0.511 54.400 54.840 0.119 0.000 0.820 85 L CB 0.864 43.008 42.059 0.140 0.000 1.247 85 L HN 0.598 nan 8.230 nan 0.000 0.416 86 I N 4.499 125.131 120.570 0.104 0.000 2.436 86 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 86 I C -0.528 175.637 176.117 0.080 0.000 1.010 86 I CA -0.575 60.775 61.300 0.083 0.000 1.098 86 I CB 1.776 39.817 38.000 0.068 0.000 1.266 86 I HN 0.540 nan 8.210 nan 0.000 0.434 87 N N 8.684 127.435 118.700 0.084 0.000 2.707 87 N HA 0.359 5.099 4.740 -0.000 0.000 0.235 87 N C -2.623 172.933 175.510 0.076 0.000 1.028 87 N CA -2.220 50.887 53.050 0.095 0.000 0.906 87 N CB 1.070 39.647 38.487 0.149 0.000 1.131 87 N HN 0.198 nan 8.380 nan 0.000 0.509 88 P HA 0.023 nan 4.420 nan 0.000 0.268 88 P C 0.432 177.761 177.300 0.050 0.000 1.208 88 P CA 0.113 63.242 63.100 0.047 0.000 0.777 88 P CB 0.783 32.506 31.700 0.037 0.000 0.875 89 E N 0.553 120.777 120.200 0.041 0.000 2.409 89 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 89 E C 0.925 177.547 176.600 0.036 0.000 1.024 89 E CA 1.358 57.781 56.400 0.037 0.000 0.861 89 E CB -0.910 28.808 29.700 0.030 0.000 0.788 89 E HN 0.486 nan 8.360 nan 0.000 0.521 90 T N -1.244 113.331 114.554 0.036 0.000 3.023 90 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 90 T C 0.918 175.643 174.700 0.041 0.000 1.093 90 T CA 0.069 62.189 62.100 0.034 0.000 1.129 90 T CB -0.229 68.657 68.868 0.030 0.000 0.899 90 T HN -0.036 nan 8.240 nan 0.000 0.491 91 N N 2.239 120.970 118.700 0.052 0.000 2.399 91 N HA 0.222 4.962 4.740 -0.000 0.000 0.250 91 N C 1.338 176.886 175.510 0.064 0.000 1.272 91 N CA 0.651 53.744 53.050 0.072 0.000 0.928 91 N CB 1.204 39.761 38.487 0.117 0.000 1.158 91 N HN 0.518 nan 8.380 nan 0.000 0.463 92 T N -2.890 111.702 114.554 0.064 0.000 2.985 92 T HA 0.342 4.692 4.350 -0.000 0.000 0.254 92 T C 0.639 175.350 174.700 0.018 0.000 1.021 92 T CA -0.005 62.118 62.100 0.039 0.000 0.957 92 T CB 0.020 68.908 68.868 0.033 0.000 1.047 92 T HN 0.192 nan 8.240 nan 0.000 0.511 93 L N 1.544 122.769 121.223 0.002 0.000 2.322 93 L HA 0.558 4.898 4.340 -0.000 0.000 0.269 93 L C -0.120 176.580 176.870 -0.284 0.000 1.012 93 L CA -1.135 53.630 54.840 -0.124 0.000 0.815 93 L CB 1.922 43.880 42.059 -0.169 0.000 1.295 93 L HN -0.039 nan 8.230 nan 0.000 0.438 94 T N 0.608 115.006 114.554 -0.260 0.000 2.897 94 T HA 0.345 4.695 4.350 -0.000 0.000 0.294 94 T C -0.441 173.999 174.700 -0.434 0.000 1.004 94 T CA -0.212 61.750 62.100 -0.230 0.000 1.106 94 T CB 0.193 68.993 68.868 -0.113 0.000 0.949 94 T HN 0.357 nan 8.240 nan 0.000 0.520 95 H N 1.891 120.979 119.070 0.029 0.000 2.949 95 H HA 0.577 5.133 4.556 -0.000 0.000 0.356 95 H C -0.053 175.291 175.328 0.026 0.000 1.212 95 H CA -0.825 55.231 56.048 0.014 0.000 1.136 95 H CB 2.262 32.037 29.762 0.021 0.000 1.869 95 H HN 0.721 nan 8.280 nan 0.000 0.556 96 N N 0.296 119.111 118.700 0.192 0.000 3.449 96 N HA 0.366 5.106 4.740 -0.000 0.000 0.312 96 N C -1.518 174.116 175.510 0.207 0.000 1.582 96 N CA -0.689 52.455 53.050 0.156 0.000 0.850 96 N CB 1.815 40.351 38.487 0.081 0.000 1.822 96 N HN 0.618 nan 8.380 nan 0.000 0.577 97 I N -0.556 120.074 120.570 0.101 0.000 2.644 97 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 97 I C -1.866 174.164 176.117 -0.145 0.000 1.180 97 I CA -0.480 60.800 61.300 -0.035 0.000 1.040 97 I CB 1.878 39.725 38.000 -0.255 0.000 1.255 97 I HN 0.594 nan 8.210 nan 0.000 0.422 98 D N 7.250 127.483 120.400 -0.277 0.000 2.440 98 D HA 0.317 4.957 4.640 -0.000 0.000 0.239 98 D C -1.524 174.576 176.300 -0.333 0.000 1.084 98 D CA -0.037 53.802 54.000 -0.269 0.000 0.843 98 D CB 0.774 41.352 40.800 -0.370 0.000 1.097 98 D HN 0.229 nan 8.370 nan 0.000 0.531 99 F N 3.091 122.917 119.950 -0.207 0.000 2.371 99 F HA 0.241 4.768 4.527 -0.000 0.000 0.363 99 F C 1.891 177.596 175.800 -0.159 0.000 1.122 99 F CA -0.508 57.352 58.000 -0.234 0.000 1.129 99 F CB 1.045 39.725 39.000 -0.534 0.000 1.173 99 F HN 0.517 nan 8.300 nan 0.000 0.489 100 H N 2.056 121.140 119.070 0.023 0.000 2.518 100 H HA -0.144 4.412 4.556 -0.000 0.000 0.292 100 H C 1.900 177.131 175.328 -0.161 0.000 1.068 100 H CA 0.604 56.679 56.048 0.045 0.000 1.275 100 H CB 0.417 30.325 29.762 0.243 0.000 1.375 100 H HN 0.742 nan 8.280 nan 0.000 0.563 101 A N 0.950 123.556 122.820 -0.357 0.000 2.167 101 A HA 0.291 4.610 4.320 -0.000 0.000 0.214 101 A C 1.372 178.538 177.584 -0.696 0.000 1.151 101 A CA 0.511 51.903 52.037 -1.075 0.000 0.735 101 A CB 0.022 18.508 19.000 -0.856 0.000 0.802 101 A HN 0.318 nan 8.150 nan 0.000 0.467 102 A N -0.875 121.500 122.820 -0.741 0.000 2.269 102 A HA 0.632 4.952 4.320 -0.000 0.000 0.319 102 A C -0.087 177.293 177.584 -0.340 0.000 1.110 102 A CA -0.220 51.324 52.037 -0.821 0.000 0.847 102 A CB 0.538 18.713 19.000 -1.374 0.000 1.161 102 A HN 0.135 nan 8.150 nan 0.000 0.497 103 T N 0.688 115.124 114.554 -0.196 0.000 2.833 103 T HA 0.673 5.023 4.350 -0.000 0.000 0.297 103 T C 0.019 174.687 174.700 -0.053 0.000 1.015 103 T CA 0.519 62.563 62.100 -0.093 0.000 0.963 103 T CB 0.805 69.645 68.868 -0.046 0.000 0.955 103 T HN 2.147 nan 8.240 nan 0.000 0.449 104 G N 1.910 110.682 108.800 -0.046 0.000 2.484 104 G HA2 0.436 4.396 3.960 -0.000 0.000 0.685 104 G HA3 0.436 4.396 3.960 -0.000 0.000 0.685 104 G C 0.092 174.982 174.900 -0.016 0.000 1.294 104 G CA -0.280 44.809 45.100 -0.019 0.000 0.879 104 G HN 1.713 nan 8.290 nan 0.000 0.646 105 A N -0.347 122.472 122.820 -0.001 0.000 2.687 105 A HA 0.113 4.433 4.320 -0.000 0.000 0.299 105 A C 1.411 178.997 177.584 0.004 0.000 1.497 105 A CA 1.542 53.584 52.037 0.008 0.000 0.751 105 A CB -1.916 17.095 19.000 0.018 0.000 1.048 105 A HN 2.566 nan 8.150 nan 0.000 0.464 106 L N -3.611 117.612 121.223 -0.000 0.000 3.634 106 L HA -0.262 4.078 4.340 -0.000 0.000 0.423 106 L C 1.619 178.483 176.870 -0.009 0.000 1.253 106 L CA 0.827 55.668 54.840 0.002 0.000 0.885 106 L CB -1.984 40.085 42.059 0.017 0.000 1.789 106 L HN 2.394 nan 8.230 nan 0.000 0.904 107 G N -1.692 107.089 108.800 -0.032 0.000 2.168 107 G HA2 0.014 3.974 3.960 -0.000 0.000 0.263 107 G HA3 0.014 3.974 3.960 -0.000 0.000 0.263 107 G C 1.152 176.031 174.900 -0.035 0.000 0.977 107 G CA 0.738 45.803 45.100 -0.059 0.000 0.659 107 G HN 1.854 nan 8.290 nan 0.000 0.533 108 G N -1.837 106.962 108.800 -0.000 0.000 2.253 108 G HA2 0.125 4.085 3.960 -0.000 0.000 0.209 108 G HA3 0.125 4.085 3.960 -0.000 0.000 0.209 108 G C 2.004 176.935 174.900 0.050 0.000 0.997 108 G CA 1.040 46.175 45.100 0.057 0.000 0.640 108 G HN 1.835 nan 8.290 nan 0.000 0.496 109 G N 0.954 109.766 108.800 0.019 0.000 2.469 109 G HA2 0.138 4.098 3.960 -0.000 0.000 0.219 109 G HA3 0.138 4.098 3.960 -0.000 0.000 0.219 109 G C 1.803 176.721 174.900 0.031 0.000 1.150 109 G CA 2.001 47.114 45.100 0.021 0.000 0.763 109 G HN 1.527 nan 8.290 nan 0.000 0.561 110 G N 0.190 109.006 108.800 0.027 0.000 2.471 110 G HA2 0.014 3.974 3.960 -0.000 0.000 0.219 110 G HA3 0.014 3.974 3.960 -0.000 0.000 0.219 110 G C 1.507 176.426 174.900 0.032 0.000 1.125 110 G CA 0.486 45.602 45.100 0.026 0.000 0.775 110 G HN 0.457 nan 8.290 nan 0.000 0.548 111 L N 0.542 121.790 121.223 0.042 0.000 2.693 111 L HA 0.197 4.537 4.340 -0.000 0.000 0.235 111 L C 1.695 178.601 176.870 0.059 0.000 1.127 111 L CA 0.831 55.700 54.840 0.049 0.000 0.914 111 L CB 0.608 42.700 42.059 0.055 0.000 1.193 111 L HN 0.258 nan 8.230 nan 0.000 0.502 112 T N -5.049 109.544 114.554 0.065 0.000 3.288 112 T HA 0.150 4.500 4.350 -0.000 0.000 0.293 112 T C 0.249 174.995 174.700 0.075 0.000 1.008 112 T CA -0.385 61.763 62.100 0.079 0.000 0.929 112 T CB 0.183 69.112 68.868 0.101 0.000 1.152 112 T HN -0.131 nan 8.240 nan 0.000 0.517 113 E N 2.841 123.074 120.200 0.055 0.000 2.220 113 E HA 0.349 4.699 4.350 -0.000 0.000 0.272 113 E C -0.094 176.535 176.600 0.048 0.000 1.099 113 E CA -0.428 55.999 56.400 0.044 0.000 0.907 113 E CB -0.137 29.576 29.700 0.022 0.000 1.022 113 E HN 0.746 nan 8.360 nan 0.000 0.428 114 I N 1.193 121.801 120.570 0.065 0.000 2.436 114 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 114 I C -0.254 175.898 176.117 0.058 0.000 1.010 114 I CA -1.058 60.283 61.300 0.067 0.000 1.098 114 I CB 1.846 39.900 38.000 0.091 0.000 1.266 114 I HN 0.188 nan 8.210 nan 0.000 0.434 115 N N 5.684 124.407 118.700 0.039 0.000 2.445 115 N HA 0.364 5.104 4.740 -0.000 0.000 0.264 115 N C -2.608 172.932 175.510 0.050 0.000 1.227 115 N CA -1.287 51.779 53.050 0.028 0.000 0.963 115 N CB 0.323 38.820 38.487 0.017 0.000 1.188 115 N HN 0.442 nan 8.380 nan 0.000 0.491 116 P HA 0.005 nan 4.420 nan 0.000 0.262 116 P C 0.566 177.894 177.300 0.045 0.000 1.182 116 P CA 0.997 64.132 63.100 0.058 0.000 0.761 116 P CB 0.329 32.057 31.700 0.047 0.000 0.795 117 G N 1.564 110.393 108.800 0.048 0.000 2.175 117 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 117 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 117 G C -0.054 174.870 174.900 0.040 0.000 0.982 117 G CA -0.333 44.791 45.100 0.039 0.000 0.641 117 G HN 0.541 nan 8.290 nan 0.000 0.527 118 E N 0.084 120.313 120.200 0.048 0.000 2.221 118 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 118 E C 0.122 176.756 176.600 0.057 0.000 0.933 118 E CA -0.725 55.704 56.400 0.048 0.000 0.809 118 E CB 1.538 31.267 29.700 0.047 0.000 1.190 118 E HN 0.507 nan 8.360 nan 0.000 0.406 119 K N -0.273 120.159 120.400 0.053 0.000 2.409 119 K HA 0.732 5.052 4.320 -0.000 0.000 0.252 119 K C -0.898 175.737 176.600 0.059 0.000 1.036 119 K CA -0.715 55.609 56.287 0.060 0.000 0.871 119 K CB 2.387 34.919 32.500 0.054 0.000 1.374 119 K HN 0.390 nan 8.250 nan 0.000 0.459 120 T N 0.099 114.693 114.554 0.067 0.000 2.840 120 T HA 0.525 4.875 4.350 -0.000 0.000 0.317 120 T C -1.799 172.943 174.700 0.070 0.000 1.401 120 T CA -0.815 61.324 62.100 0.065 0.000 1.028 120 T CB 0.984 69.897 68.868 0.074 0.000 1.317 120 T HN 0.570 nan 8.240 nan 0.000 0.495 121 I N 3.471 124.078 120.570 0.062 0.000 2.447 121 I HA 0.554 4.724 4.170 -0.000 0.000 0.287 121 I C -1.152 175.007 176.117 0.070 0.000 1.023 121 I CA -0.915 60.422 61.300 0.061 0.000 1.083 121 I CB 1.887 39.909 38.000 0.037 0.000 1.245 121 I HN 0.414 nan 8.210 nan 0.000 0.434 122 L N 7.267 128.547 121.223 0.096 0.000 2.341 122 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 122 L C -0.603 176.324 176.870 0.094 0.000 1.005 122 L CA -0.181 54.729 54.840 0.117 0.000 0.818 122 L CB 1.533 43.703 42.059 0.187 0.000 1.259 122 L HN 0.601 nan 8.230 nan 0.000 0.418 123 R N 4.520 125.069 120.500 0.081 0.000 2.562 123 R HA 0.698 5.038 4.340 -0.000 0.000 0.298 123 R C -1.820 174.563 176.300 0.138 0.000 0.961 123 R CA -0.577 55.546 56.100 0.040 0.000 0.881 123 R CB 1.331 31.633 30.300 0.003 0.000 1.159 123 R HN 0.668 nan 8.270 nan 0.000 0.450 124 F N 0.628 120.561 119.950 -0.028 0.000 2.601 124 F HA 0.478 5.005 4.527 -0.000 0.000 0.309 124 F C -1.356 174.412 175.800 -0.053 0.000 1.089 124 F CA -1.213 56.760 58.000 -0.045 0.000 0.940 124 F CB 1.347 40.255 39.000 -0.154 0.000 1.273 124 F HN 0.310 nan 8.300 nan 0.000 0.450 125 K N 2.398 122.832 120.400 0.057 0.000 2.297 125 K HA 0.664 4.984 4.320 -0.000 0.000 0.286 125 K C -0.354 176.178 176.600 -0.113 0.000 1.053 125 K CA -0.446 55.656 56.287 -0.308 0.000 0.940 125 K CB 1.176 33.497 32.500 -0.298 0.000 1.019 125 K HN 0.922 nan 8.250 nan 0.000 0.475 126 A N 3.879 126.542 122.820 -0.262 0.000 3.004 126 A HA 0.078 4.398 4.320 -0.000 0.000 0.286 126 A C 1.024 178.562 177.584 -0.076 0.000 1.632 126 A CA -0.400 51.583 52.037 -0.089 0.000 1.339 126 A CB -0.588 18.323 19.000 -0.148 0.000 1.136 126 A HN 0.915 nan 8.150 nan 0.000 0.577 127 T N -1.452 113.071 114.554 -0.052 0.000 3.055 127 T HA 0.080 4.430 4.350 -0.000 0.000 0.265 127 T C 0.636 175.344 174.700 0.014 0.000 1.111 127 T CA 0.889 62.968 62.100 -0.037 0.000 1.118 127 T CB -0.187 68.665 68.868 -0.027 0.000 0.909 127 T HN 0.499 nan 8.240 nan 0.000 0.501 128 K N 2.524 122.944 120.400 0.033 0.000 2.376 128 K HA 0.452 4.772 4.320 -0.000 0.000 0.257 128 K C -3.043 173.709 176.600 0.253 0.000 0.939 128 K CA -2.447 53.923 56.287 0.140 0.000 0.809 128 K CB 2.286 34.904 32.500 0.197 0.000 1.121 128 K HN 0.079 nan 8.250 nan 0.000 0.425 129 P HA 0.327 nan 4.420 nan 0.000 0.285 129 P C -0.274 177.096 177.300 0.117 0.000 1.259 129 P CA -0.054 63.215 63.100 0.281 0.000 0.794 129 P CB 1.599 33.474 31.700 0.293 0.000 0.940 130 G N 0.954 109.715 108.800 -0.066 0.000 2.359 130 G HA2 0.332 4.292 3.960 -0.000 0.000 0.293 130 G HA3 0.332 4.292 3.960 -0.000 0.000 0.293 130 G C -1.140 173.385 174.900 -0.624 0.000 1.300 130 G CA -0.385 44.088 45.100 -1.044 0.000 0.888 130 G HN 0.487 nan 8.290 nan 0.000 0.541 131 V N -2.031 117.392 119.914 -0.818 0.000 2.539 131 V HA 0.930 5.050 4.120 -0.000 0.000 0.292 131 V C -0.532 175.261 176.094 -0.502 0.000 1.045 131 V CA -0.917 61.166 62.300 -0.361 0.000 0.945 131 V CB 0.924 32.618 31.823 -0.215 0.000 0.993 131 V HN 0.789 nan 8.190 nan 0.000 0.464 132 F N 1.350 121.269 119.950 -0.052 0.000 2.591 132 F HA 0.600 5.127 4.527 -0.000 0.000 0.309 132 F C 0.034 175.820 175.800 -0.025 0.000 1.098 132 F CA -1.029 56.981 58.000 0.016 0.000 0.937 132 F CB 2.174 41.225 39.000 0.084 0.000 1.250 132 F HN 0.416 nan 8.300 nan 0.000 0.447 133 V N 2.915 122.883 119.914 0.091 0.000 2.843 133 V HA 0.043 4.163 4.120 -0.000 0.000 0.305 133 V C -0.652 175.313 176.094 -0.216 0.000 1.065 133 V CA 0.041 62.241 62.300 -0.168 0.000 1.116 133 V CB 0.401 32.058 31.823 -0.277 0.000 0.968 133 V HN 0.639 nan 8.190 nan 0.000 0.487 134 Y N 3.020 123.165 120.300 -0.257 0.000 2.536 134 Y HA 0.882 5.432 4.550 -0.000 0.000 0.347 134 Y C -0.509 175.232 175.900 -0.264 0.000 1.000 134 Y CA -1.461 56.373 58.100 -0.443 0.000 1.051 134 Y CB 1.505 39.520 38.460 -0.742 0.000 1.259 134 Y HN 0.855 nan 8.280 nan 0.000 0.468 135 H N -0.318 118.735 119.070 -0.027 0.000 3.003 135 H HA 0.483 5.039 4.556 -0.000 0.000 0.327 135 H C -1.510 173.973 175.328 0.259 0.000 1.353 135 H CA -1.530 54.610 56.048 0.153 0.000 1.142 135 H CB 0.693 30.485 29.762 0.050 0.000 1.864 135 H HN 1.129 nan 8.280 nan 0.000 0.529 136 C N 1.717 121.343 119.300 0.542 0.000 2.652 136 C HA 0.781 5.241 4.460 -0.000 0.000 0.412 136 C C 0.681 175.885 174.990 0.356 0.000 1.294 136 C CA 0.673 59.917 59.018 0.376 0.000 2.127 136 C CB -0.952 26.956 27.740 0.279 0.000 2.691 136 C HN 1.010 nan 8.230 nan 0.000 0.615 137 A N 6.507 129.435 122.820 0.180 0.000 3.277 137 A HA 0.524 4.844 4.320 -0.000 0.000 0.281 137 A C -2.965 174.633 177.584 0.023 0.000 1.179 137 A CA -0.654 51.474 52.037 0.153 0.000 0.879 137 A CB 0.290 19.422 19.000 0.219 0.000 1.374 137 A HN 0.730 nan 8.150 nan 0.000 0.590 138 P HA 0.441 nan 4.420 nan 0.000 0.286 138 P C -2.823 174.438 177.300 -0.066 0.000 1.269 138 P CA -1.576 61.440 63.100 -0.140 0.000 0.787 138 P CB 0.273 31.761 31.700 -0.352 0.000 0.920 139 P HA -0.038 nan 4.420 nan 0.000 0.259 139 P C 1.191 178.492 177.300 0.002 0.000 1.163 139 P CA 1.622 64.721 63.100 -0.002 0.000 0.760 139 P CB -0.240 31.458 31.700 -0.003 0.000 0.762 140 G N 3.095 111.910 108.800 0.026 0.000 2.184 140 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 140 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 140 G C 0.521 175.467 174.900 0.077 0.000 0.975 140 G CA 0.140 45.264 45.100 0.039 0.000 0.642 140 G HN 0.498 nan 8.290 nan 0.000 0.536 141 M N 0.285 119.943 119.600 0.096 0.000 2.687 141 M HA 0.283 4.763 4.480 -0.000 0.000 0.413 141 M C 1.866 178.328 176.300 0.269 0.000 1.216 141 M CA -0.062 55.376 55.300 0.230 0.000 0.871 141 M CB 0.423 33.178 32.600 0.257 0.000 1.481 141 M HN 0.037 nan 8.290 nan 0.000 0.521 142 V N 2.257 122.273 119.914 0.169 0.000 2.223 142 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 142 V C -0.406 175.809 176.094 0.201 0.000 1.045 142 V CA 2.258 64.653 62.300 0.158 0.000 1.000 142 V CB -1.695 30.204 31.823 0.126 0.000 0.635 142 V HN 0.246 nan 8.190 nan 0.000 0.445 143 P HA -0.189 nan 4.420 nan 0.000 0.218 143 P C 1.398 178.851 177.300 0.256 0.000 1.149 143 P CA 1.562 64.750 63.100 0.147 0.000 0.817 143 P CB -0.192 31.555 31.700 0.079 0.000 0.785 144 W N 0.946 122.342 121.300 0.159 0.000 2.358 144 W HA -0.163 4.497 4.660 -0.000 0.000 0.303 144 W C 2.460 179.091 176.519 0.188 0.000 1.208 144 W CA 1.581 59.041 57.345 0.192 0.000 1.274 144 W CB -1.237 28.416 29.460 0.322 0.000 1.138 144 W HN 0.110 nan 8.180 nan 0.000 0.515 145 H N -1.444 117.656 119.070 0.050 0.000 2.326 145 H HA -0.134 4.422 4.556 -0.000 0.000 0.301 145 H C 2.201 177.496 175.328 -0.054 0.000 1.081 145 H CA 2.058 58.044 56.048 -0.104 0.000 1.334 145 H CB -0.499 29.279 29.762 0.026 0.000 1.385 145 H HN -0.022 nan 8.280 nan 0.000 0.504 146 V N 1.300 121.301 119.914 0.144 0.000 2.295 146 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 146 V C 2.706 178.809 176.094 0.014 0.000 1.049 146 V CA 1.758 64.092 62.300 0.057 0.000 1.024 146 V CB -0.521 31.282 31.823 -0.033 0.000 0.648 146 V HN 0.394 nan 8.190 nan 0.000 0.447 147 V N -2.825 117.124 119.914 0.057 0.000 3.573 147 V HA 0.113 4.233 4.120 -0.000 0.000 0.270 147 V C 1.597 177.777 176.094 0.143 0.000 1.221 147 V CA 1.410 63.769 62.300 0.099 0.000 1.163 147 V CB -0.068 31.916 31.823 0.268 0.000 0.847 147 V HN 0.411 nan 8.190 nan 0.000 0.468 148 S N 0.839 116.558 115.700 0.033 0.000 2.605 148 S HA 0.481 4.951 4.470 -0.000 0.000 0.217 148 S C 1.551 176.201 174.600 0.082 0.000 0.958 148 S CA 0.647 58.863 58.200 0.028 0.000 0.919 148 S CB 0.213 63.204 63.200 -0.348 0.000 0.780 148 S HN 1.340 nan 8.310 nan 0.000 0.507 149 G N 1.602 110.421 108.800 0.031 0.000 2.141 149 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.231 149 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.231 149 G C 0.188 175.088 174.900 -0.000 0.000 0.984 149 G CA 0.023 45.125 45.100 0.004 0.000 0.660 149 G HN 0.488 nan 8.290 nan 0.000 0.525 150 M N 1.609 121.198 119.600 -0.018 0.000 3.422 150 M HA 0.411 4.891 4.480 -0.000 0.000 0.248 150 M C 0.297 176.759 176.300 0.270 0.000 1.433 150 M CA 0.157 55.442 55.300 -0.025 0.000 1.592 150 M CB -0.640 31.848 32.600 -0.186 0.000 1.078 150 M HN 0.585 nan 8.290 nan 0.000 0.578 151 N N 0.112 118.978 118.700 0.277 0.000 2.859 151 N HA 0.869 5.609 4.740 -0.000 0.000 0.250 151 N C -0.832 174.586 175.510 -0.152 0.000 1.341 151 N CA -0.817 52.306 53.050 0.122 0.000 0.881 151 N CB 1.305 39.811 38.487 0.032 0.000 1.516 151 N HN 0.196 nan 8.380 nan 0.000 0.503 152 G N -0.832 107.508 108.800 -0.767 0.000 2.694 152 G HA2 0.886 4.846 3.960 -0.000 0.000 0.246 152 G HA3 0.886 4.846 3.960 -0.000 0.000 0.246 152 G C -1.800 172.549 174.900 -0.918 0.000 1.205 152 G CA -0.257 44.353 45.100 -0.816 0.000 0.891 152 G HN 1.114 nan 8.290 nan 0.000 0.515 153 A N -0.904 121.470 122.820 -0.742 0.000 2.606 153 A HA 0.807 5.127 4.320 -0.000 0.000 0.293 153 A C -0.979 176.562 177.584 -0.071 0.000 1.082 153 A CA -0.173 51.647 52.037 -0.362 0.000 0.685 153 A CB 1.239 19.995 19.000 -0.407 0.000 1.284 153 A HN 1.897 nan 8.150 nan 0.000 0.408 154 I N -1.521 119.110 120.570 0.101 0.000 2.957 154 I HA 0.865 5.035 4.170 -0.000 0.000 0.310 154 I C -0.665 175.488 176.117 0.060 0.000 1.063 154 I CA -1.159 60.193 61.300 0.087 0.000 1.033 154 I CB 2.205 40.324 38.000 0.199 0.000 1.230 154 I HN 0.778 nan 8.210 nan 0.000 0.447 155 M N 4.693 124.297 119.600 0.008 0.000 2.253 155 M HA 0.546 5.026 4.480 -0.000 0.000 0.314 155 M C -1.857 174.486 176.300 0.071 0.000 1.019 155 M CA -0.710 54.614 55.300 0.041 0.000 0.932 155 M CB 1.866 34.441 32.600 -0.042 0.000 1.606 155 M HN 0.543 nan 8.290 nan 0.000 0.430 156 V N 6.781 126.803 119.914 0.181 0.000 2.277 156 V HA 0.324 4.444 4.120 -0.000 0.000 0.269 156 V C -0.039 176.171 176.094 0.192 0.000 1.036 156 V CA -0.571 61.818 62.300 0.149 0.000 0.821 156 V CB 0.625 32.573 31.823 0.209 0.000 1.052 156 V HN 0.825 nan 8.190 nan 0.000 0.462 157 L N 7.088 128.309 121.223 -0.003 0.000 2.439 157 L HA 0.326 4.666 4.340 -0.000 0.000 0.269 157 L C -2.014 174.914 176.870 0.097 0.000 1.179 157 L CA -1.522 53.304 54.840 -0.024 0.000 0.828 157 L CB 0.813 42.713 42.059 -0.264 0.000 1.106 157 L HN 0.362 nan 8.230 nan 0.000 0.467 158 P HA 0.075 nan 4.420 nan 0.000 0.269 158 P C -0.013 177.406 177.300 0.199 0.000 1.215 158 P CA -0.178 62.999 63.100 0.129 0.000 0.780 158 P CB 0.480 32.225 31.700 0.074 0.000 0.898 159 R N 1.501 122.094 120.500 0.154 0.000 2.120 159 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 159 R C 0.865 177.194 176.300 0.049 0.000 1.123 159 R CA 1.129 57.288 56.100 0.097 0.000 0.975 159 R CB -0.204 30.112 30.300 0.027 0.000 0.866 159 R HN 0.556 nan 8.270 nan 0.000 0.446 160 E N 0.664 120.909 120.200 0.075 0.000 2.368 160 E HA 0.135 4.485 4.350 -0.000 0.000 0.188 160 E C 0.787 177.441 176.600 0.089 0.000 1.061 160 E CA 0.315 56.768 56.400 0.089 0.000 0.933 160 E CB 0.270 30.045 29.700 0.126 0.000 1.091 160 E HN 0.415 nan 8.360 nan 0.000 0.458 161 G N 1.136 109.968 108.800 0.053 0.000 2.750 161 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.228 161 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.228 161 G C -0.212 174.590 174.900 -0.162 0.000 1.367 161 G CA -0.547 44.517 45.100 -0.060 0.000 0.871 161 G HN 0.217 nan 8.290 nan 0.000 0.560 162 L N 0.407 121.444 121.223 -0.310 0.000 2.395 162 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 162 L C 0.660 177.266 176.870 -0.441 0.000 1.133 162 L CA -0.451 54.154 54.840 -0.391 0.000 0.812 162 L CB 1.075 42.880 42.059 -0.423 0.000 1.125 162 L HN 0.697 nan 8.230 nan 0.000 0.452 163 H N -1.109 117.881 119.070 -0.134 0.000 2.928 163 H HA 0.277 4.833 4.556 -0.000 0.000 0.371 163 H C -0.784 174.521 175.328 -0.039 0.000 1.186 163 H CA -0.871 55.116 56.048 -0.102 0.000 1.134 163 H CB 1.516 31.242 29.762 -0.060 0.000 1.824 163 H HN 0.652 nan 8.280 nan 0.000 0.554 164 D N -0.100 120.267 120.400 -0.055 0.000 2.425 164 D HA 0.090 4.730 4.640 -0.000 0.000 0.274 164 D C 1.593 177.917 176.300 0.041 0.000 1.242 164 D CA -0.171 53.743 54.000 -0.143 0.000 1.060 164 D CB -0.171 40.396 40.800 -0.389 0.000 1.112 164 D HN 0.655 nan 8.370 nan 0.000 0.561 165 G N -1.427 107.391 108.800 0.031 0.000 2.559 165 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 165 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 165 G C 0.846 175.771 174.900 0.040 0.000 1.126 165 G CA 0.300 45.432 45.100 0.053 0.000 0.778 165 G HN 0.305 nan 8.290 nan 0.000 0.543 166 K N -0.567 119.851 120.400 0.029 0.000 2.619 166 K HA 0.273 4.593 4.320 -0.000 0.000 0.201 166 K C 1.129 177.734 176.600 0.010 0.000 1.090 166 K CA 0.149 56.446 56.287 0.017 0.000 1.063 166 K CB 0.846 33.357 32.500 0.018 0.000 0.810 166 K HN 0.281 nan 8.250 nan 0.000 0.506 167 G N 1.800 110.609 108.800 0.014 0.000 2.157 167 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 167 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 167 G C 0.080 175.043 174.900 0.106 0.000 0.979 167 G CA 0.267 45.367 45.100 -0.001 0.000 0.650 167 G HN 0.262 nan 8.290 nan 0.000 0.529 168 K N 1.082 121.529 120.400 0.079 0.000 2.297 168 K HA 0.641 4.961 4.320 -0.000 0.000 0.286 168 K C 0.960 177.567 176.600 0.013 0.000 1.053 168 K CA 0.086 56.395 56.287 0.035 0.000 0.940 168 K CB 0.527 33.002 32.500 -0.043 0.000 1.019 168 K HN 0.566 nan 8.250 nan 0.000 0.475 169 A N 5.062 127.847 122.820 -0.059 0.000 2.511 169 A HA 0.212 4.532 4.320 -0.000 0.000 0.242 169 A C -0.384 176.970 177.584 -0.384 0.000 1.069 169 A CA -0.005 51.768 52.037 -0.439 0.000 0.763 169 A CB 0.035 18.836 19.000 -0.331 0.000 1.001 169 A HN 0.763 nan 8.150 nan 0.000 0.498 170 L N 2.761 123.697 121.223 -0.478 0.000 2.343 170 L HA 0.392 4.732 4.340 -0.000 0.000 0.278 170 L C -0.349 176.397 176.870 -0.207 0.000 0.996 170 L CA -0.221 54.329 54.840 -0.483 0.000 0.831 170 L CB 1.999 43.551 42.059 -0.846 0.000 1.232 170 L HN 0.694 nan 8.230 nan 0.000 0.413 171 T N 1.984 116.535 114.554 -0.006 0.000 2.791 171 T HA 0.414 4.764 4.350 -0.000 0.000 0.288 171 T C -0.534 174.287 174.700 0.202 0.000 0.999 171 T CA -0.442 61.646 62.100 -0.021 0.000 0.952 171 T CB 0.427 69.238 68.868 -0.096 0.000 0.938 171 T HN 0.285 nan 8.240 nan 0.000 0.444 172 Y N 0.872 121.321 120.300 0.247 0.000 2.301 172 Y HA 0.478 5.028 4.550 -0.000 0.000 0.328 172 Y C 0.798 176.698 175.900 -0.001 0.000 1.242 172 Y CA -1.103 57.038 58.100 0.068 0.000 1.323 172 Y CB 0.503 38.951 38.460 -0.020 0.000 1.266 172 Y HN 0.404 nan 8.280 nan 0.000 0.527 173 D N 0.977 121.462 120.400 0.142 0.000 2.213 173 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 173 D C 0.077 176.447 176.300 0.117 0.000 0.961 173 D CA 1.126 55.174 54.000 0.081 0.000 0.853 173 D CB 0.269 41.096 40.800 0.044 0.000 0.967 173 D HN 0.747 nan 8.370 nan 0.000 0.496 174 K N -0.290 120.200 120.400 0.150 0.000 2.533 174 K HA 0.583 4.903 4.320 -0.000 0.000 0.272 174 K C -1.438 175.117 176.600 -0.075 0.000 0.985 174 K CA -0.842 55.468 56.287 0.039 0.000 0.876 174 K CB 2.467 34.905 32.500 -0.103 0.000 1.452 174 K HN -0.076 nan 8.250 nan 0.000 0.439 175 I N 1.310 121.738 120.570 -0.237 0.000 2.582 175 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 175 I C -1.895 174.014 176.117 -0.347 0.000 1.066 175 I CA -0.885 60.218 61.300 -0.329 0.000 1.053 175 I CB 1.608 39.375 38.000 -0.387 0.000 1.241 175 I HN 0.710 nan 8.210 nan 0.000 0.421 176 Y N 5.931 126.197 120.300 -0.058 0.000 2.499 176 Y HA 0.426 4.976 4.550 -0.000 0.000 0.347 176 Y C -1.141 174.749 175.900 -0.017 0.000 0.987 176 Y CA -0.547 57.502 58.100 -0.084 0.000 1.044 176 Y CB 1.817 40.186 38.460 -0.151 0.000 1.245 176 Y HN 0.427 nan 8.280 nan 0.000 0.461 177 Y N 2.382 122.683 120.300 0.002 0.000 2.345 177 Y HA 0.655 5.205 4.550 -0.000 0.000 0.331 177 Y C -1.483 174.329 175.900 -0.148 0.000 0.959 177 Y CA -1.837 56.225 58.100 -0.063 0.000 1.204 177 Y CB 0.752 39.182 38.460 -0.050 0.000 1.135 177 Y HN 0.346 nan 8.280 nan 0.000 0.477 178 V N 6.665 126.319 119.914 -0.434 0.000 2.318 178 V HA 0.532 4.652 4.120 -0.000 0.000 0.271 178 V C 0.624 176.163 176.094 -0.924 0.000 1.030 178 V CA -0.365 61.493 62.300 -0.735 0.000 0.844 178 V CB 0.886 32.254 31.823 -0.758 0.000 1.015 178 V HN 0.991 nan 8.190 nan 0.000 0.460 179 G N 3.613 111.840 108.800 -0.954 0.000 2.332 179 G HA2 0.544 4.504 3.960 -0.000 0.000 0.310 179 G HA3 0.544 4.504 3.960 -0.000 0.000 0.310 179 G C -0.557 174.168 174.900 -0.291 0.000 1.123 179 G CA -0.323 44.420 45.100 -0.595 0.000 0.873 179 G HN 0.714 nan 8.290 nan 0.000 0.460 180 E N 1.193 121.311 120.200 -0.137 0.000 2.166 180 E HA 0.452 4.802 4.350 -0.000 0.000 0.275 180 E C -0.902 175.665 176.600 -0.054 0.000 0.941 180 E CA -0.745 55.699 56.400 0.074 0.000 0.784 180 E CB 1.423 31.308 29.700 0.309 0.000 1.115 180 E HN 0.318 nan 8.360 nan 0.000 0.399 181 Q N 3.660 123.368 119.800 -0.153 0.000 2.310 181 Q HA 0.200 4.540 4.340 -0.000 0.000 0.270 181 Q C -1.747 173.982 176.000 -0.451 0.000 1.025 181 Q CA -0.824 54.748 55.803 -0.385 0.000 0.772 181 Q CB 1.278 29.629 28.738 -0.645 0.000 1.253 181 Q HN 0.563 nan 8.270 nan 0.000 0.450 182 D N 3.287 123.474 120.400 -0.355 0.000 2.312 182 D HA 0.265 4.904 4.640 -0.000 0.000 0.252 182 D C -0.776 175.261 176.300 -0.438 0.000 1.150 182 D CA -0.034 53.769 54.000 -0.329 0.000 0.870 182 D CB 0.400 41.115 40.800 -0.141 0.000 1.153 182 D HN 0.225 nan 8.370 nan 0.000 0.457 183 F N 0.956 120.722 119.950 -0.307 0.000 2.522 183 F HA 0.361 4.888 4.527 -0.000 0.000 0.324 183 F C -0.501 175.033 175.800 -0.443 0.000 1.077 183 F CA -1.074 56.799 58.000 -0.212 0.000 0.944 183 F CB 1.648 40.557 39.000 -0.152 0.000 1.175 183 F HN 0.186 nan 8.300 nan 0.000 0.468 184 Y N 1.824 122.306 120.300 0.304 0.000 2.749 184 Y HA 0.518 5.067 4.550 -0.000 0.000 0.343 184 Y C -0.674 175.353 175.900 0.210 0.000 1.015 184 Y CA -0.966 57.266 58.100 0.220 0.000 1.270 184 Y CB 1.132 39.690 38.460 0.163 0.000 1.097 184 Y HN 0.152 nan 8.280 nan 0.000 0.571 185 V N 4.887 124.979 119.914 0.298 0.000 2.350 185 V HA 0.368 4.488 4.120 -0.000 0.000 0.276 185 V C -2.171 174.159 176.094 0.394 0.000 1.028 185 V CA -2.438 60.030 62.300 0.279 0.000 0.860 185 V CB 1.258 33.125 31.823 0.074 0.000 0.990 185 V HN 0.440 nan 8.190 nan 0.000 0.453 186 P HA 0.231 nan 4.420 nan 0.000 0.267 186 P C -0.367 177.096 177.300 0.272 0.000 1.200 186 P CA 0.087 63.363 63.100 0.294 0.000 0.772 186 P CB 0.574 32.476 31.700 0.336 0.000 0.855 187 R N 1.263 121.840 120.500 0.129 0.000 2.832 187 R HA 0.411 4.751 4.340 -0.000 0.000 0.271 187 R C -0.137 176.157 176.300 -0.010 0.000 0.996 187 R CA -0.839 55.255 56.100 -0.011 0.000 0.977 187 R CB 1.014 31.228 30.300 -0.142 0.000 1.168 187 R HN 0.487 nan 8.270 nan 0.000 0.482 188 D N -0.168 120.202 120.400 -0.050 0.000 2.423 188 D HA 0.027 4.667 4.640 -0.000 0.000 0.255 188 D C 0.478 176.750 176.300 -0.046 0.000 1.174 188 D CA -0.495 53.482 54.000 -0.039 0.000 1.008 188 D CB 0.585 41.357 40.800 -0.047 0.000 1.101 188 D HN 0.296 nan 8.370 nan 0.000 0.516 189 E N -0.464 119.716 120.200 -0.034 0.000 2.267 189 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 189 E C 0.664 177.238 176.600 -0.042 0.000 0.998 189 E CA 0.864 57.245 56.400 -0.032 0.000 0.830 189 E CB -0.379 29.308 29.700 -0.023 0.000 0.751 189 E HN 0.467 nan 8.360 nan 0.000 0.491 190 N N -0.583 118.087 118.700 -0.050 0.000 2.370 190 N HA 0.074 4.814 4.740 -0.000 0.000 0.198 190 N C 0.578 176.038 175.510 -0.084 0.000 1.156 190 N CA 0.659 53.675 53.050 -0.057 0.000 0.839 190 N CB 0.643 39.101 38.487 -0.049 0.000 0.989 190 N HN 0.212 nan 8.380 nan 0.000 0.468 191 G N 0.128 108.864 108.800 -0.107 0.000 2.179 191 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 191 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 191 G C -0.124 174.613 174.900 -0.272 0.000 1.010 191 G CA 0.167 45.165 45.100 -0.170 0.000 0.736 191 G HN 0.123 nan 8.290 nan 0.000 0.513 192 K N -0.285 119.987 120.400 -0.213 0.000 2.138 192 K HA 0.468 4.788 4.320 -0.000 0.000 0.263 192 K C 0.171 176.646 176.600 -0.208 0.000 0.965 192 K CA -0.844 55.315 56.287 -0.213 0.000 0.868 192 K CB 0.907 33.354 32.500 -0.089 0.000 1.083 192 K HN 0.233 nan 8.250 nan 0.000 0.443 193 Y N 1.535 121.843 120.300 0.015 0.000 2.497 193 Y HA 0.022 4.572 4.550 -0.000 0.000 0.334 193 Y C 1.070 176.962 175.900 -0.014 0.000 1.199 193 Y CA 0.358 58.475 58.100 0.028 0.000 1.425 193 Y CB 0.594 39.086 38.460 0.053 0.000 1.291 193 Y HN 0.180 nan 8.280 nan 0.000 0.562 194 K N 3.736 124.224 120.400 0.146 0.000 2.144 194 K HA 0.354 4.674 4.320 -0.000 0.000 0.270 194 K C -0.631 175.891 176.600 -0.131 0.000 1.005 194 K CA -0.853 55.389 56.287 -0.075 0.000 0.932 194 K CB 1.007 33.391 32.500 -0.193 0.000 1.021 194 K HN 0.510 nan 8.250 nan 0.000 0.462 195 K N 2.037 122.278 120.400 -0.265 0.000 2.208 195 K HA 0.374 4.694 4.320 -0.000 0.000 0.247 195 K C -1.109 175.263 176.600 -0.379 0.000 0.953 195 K CA -0.781 55.407 56.287 -0.165 0.000 0.837 195 K CB 1.220 33.685 32.500 -0.057 0.000 1.131 195 K HN 0.396 nan 8.250 nan 0.000 0.431 196 Y N 0.312 120.714 120.300 0.170 0.000 2.425 196 Y HA 0.135 4.685 4.550 -0.000 0.000 0.344 196 Y C 1.010 177.039 175.900 0.215 0.000 0.969 196 Y CA -0.692 57.504 58.100 0.161 0.000 1.052 196 Y CB 1.961 40.497 38.460 0.126 0.000 1.215 196 Y HN 0.665 nan 8.280 nan 0.000 0.451 197 E N 1.948 122.289 120.200 0.235 0.000 2.150 197 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 197 E C 0.088 176.783 176.600 0.157 0.000 0.985 197 E CA 0.977 57.482 56.400 0.175 0.000 0.814 197 E CB 0.248 30.009 29.700 0.101 0.000 0.752 197 E HN 0.555 nan 8.360 nan 0.000 0.466 198 A N 0.072 122.927 122.820 0.057 0.000 2.401 198 A HA 0.410 4.730 4.320 -0.000 0.000 0.310 198 A C -2.233 175.101 177.584 -0.417 0.000 1.075 198 A CA -1.493 50.476 52.037 -0.112 0.000 0.746 198 A CB 1.077 20.062 19.000 -0.025 0.000 1.277 198 A HN -0.206 nan 8.150 nan 0.000 0.425 199 P HA -0.132 nan 4.420 nan 0.000 0.216 199 P C 1.680 178.954 177.300 -0.043 0.000 1.153 199 P CA 2.208 65.046 63.100 -0.436 0.000 0.858 199 P CB 0.188 31.813 31.700 -0.124 0.000 0.789 200 G N 0.082 108.879 108.800 -0.005 0.000 2.422 200 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.218 200 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.218 200 G C 1.048 175.912 174.900 -0.060 0.000 1.146 200 G CA 0.872 45.972 45.100 0.001 0.000 0.769 200 G HN 0.191 nan 8.290 nan 0.000 0.547 201 D N 1.105 121.465 120.400 -0.067 0.000 2.221 201 D HA -0.038 4.602 4.640 -0.000 0.000 0.204 201 D C 2.577 178.704 176.300 -0.287 0.000 0.982 201 D CA 1.128 55.113 54.000 -0.025 0.000 0.857 201 D CB -0.297 40.606 40.800 0.172 0.000 0.934 201 D HN 0.381 nan 8.370 nan 0.000 0.475 202 A N -0.347 122.114 122.820 -0.598 0.000 2.072 202 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 202 A C 1.983 179.316 177.584 -0.418 0.000 1.156 202 A CA 0.317 51.714 52.037 -1.067 0.000 0.701 202 A CB -0.708 17.830 19.000 -0.770 0.000 0.816 202 A HN 0.284 nan 8.150 nan 0.000 0.458 203 Y N 1.267 121.332 120.300 -0.392 0.000 2.053 203 Y HA -0.296 4.254 4.550 -0.000 0.000 0.277 203 Y C 2.367 178.017 175.900 -0.415 0.000 1.159 203 Y CA 2.404 60.153 58.100 -0.585 0.000 1.125 203 Y CB -0.000 37.941 38.460 -0.865 0.000 0.969 203 Y HN 0.327 nan 8.280 nan 0.000 0.492 204 E N 0.269 120.249 120.200 -0.367 0.000 2.077 204 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 204 E C 1.830 178.266 176.600 -0.272 0.000 0.989 204 E CA 1.531 57.721 56.400 -0.349 0.000 0.800 204 E CB -0.544 29.084 29.700 -0.119 0.000 0.746 204 E HN 0.611 nan 8.360 nan 0.000 0.452 205 D N 0.156 120.459 120.400 -0.162 0.000 2.144 205 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 205 D C 1.896 178.161 176.300 -0.058 0.000 0.984 205 D CA 1.379 55.350 54.000 -0.048 0.000 0.834 205 D CB -0.407 40.450 40.800 0.095 0.000 0.955 205 D HN 0.143 nan 8.370 nan 0.000 0.465 206 T N 0.310 114.789 114.554 -0.126 0.000 2.777 206 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 206 T C 2.246 176.871 174.700 -0.125 0.000 1.040 206 T CA 0.658 62.735 62.100 -0.038 0.000 1.141 206 T CB -0.296 68.611 68.868 0.066 0.000 0.868 206 T HN -0.026 nan 8.240 nan 0.000 0.444 207 V N 1.667 121.367 119.914 -0.357 0.000 2.407 207 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 207 V C 2.489 178.468 176.094 -0.192 0.000 1.055 207 V CA 1.717 63.812 62.300 -0.341 0.000 1.049 207 V CB -0.576 30.921 31.823 -0.544 0.000 0.662 207 V HN 0.452 nan 8.190 nan 0.000 0.455 208 K N 0.051 120.361 120.400 -0.149 0.000 2.044 208 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 208 K C 2.009 178.598 176.600 -0.019 0.000 1.049 208 K CA 1.973 58.218 56.287 -0.070 0.000 0.927 208 K CB -0.253 32.222 32.500 -0.041 0.000 0.713 208 K HN 0.335 nan 8.250 nan 0.000 0.443 209 V N 1.376 121.305 119.914 0.026 0.000 2.358 209 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 209 V C 2.329 178.477 176.094 0.090 0.000 1.047 209 V CA 1.953 64.325 62.300 0.119 0.000 1.035 209 V CB -0.427 31.532 31.823 0.228 0.000 0.658 209 V HN 0.398 nan 8.190 nan 0.000 0.452 210 M N -0.471 119.073 119.600 -0.093 0.000 2.149 210 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 210 M C 2.353 178.517 176.300 -0.227 0.000 1.064 210 M CA 1.855 56.900 55.300 -0.424 0.000 1.102 210 M CB -0.565 31.782 32.600 -0.422 0.000 1.369 210 M HN 0.215 nan 8.290 nan 0.000 0.408 211 R N -0.057 120.376 120.500 -0.113 0.000 2.193 211 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 211 R C 2.255 178.546 176.300 -0.016 0.000 1.110 211 R CA 1.772 57.834 56.100 -0.063 0.000 0.988 211 R CB -0.816 29.453 30.300 -0.051 0.000 0.871 211 R HN 0.544 nan 8.270 nan 0.000 0.458 212 T N -1.099 113.468 114.554 0.021 0.000 3.072 212 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 212 T C 1.158 175.907 174.700 0.081 0.000 1.127 212 T CA 0.382 62.516 62.100 0.057 0.000 1.107 212 T CB -0.307 68.614 68.868 0.087 0.000 0.910 212 T HN 0.302 nan 8.240 nan 0.000 0.513 213 L N 0.340 121.611 121.223 0.081 0.000 3.976 213 L HA -0.147 4.193 4.340 -0.000 0.000 0.418 213 L C -0.386 176.619 176.870 0.225 0.000 1.177 213 L CA 0.645 55.562 54.840 0.128 0.000 0.968 213 L CB -2.806 39.296 42.059 0.072 0.000 1.933 213 L HN 0.375 nan 8.230 nan 0.000 0.976 214 T N 0.357 115.079 114.554 0.281 0.000 2.912 214 T HA 0.437 4.787 4.350 -0.000 0.000 0.326 214 T C -2.198 172.603 174.700 0.169 0.000 1.080 214 T CA -1.078 61.134 62.100 0.186 0.000 1.000 214 T CB 1.813 70.746 68.868 0.108 0.000 1.008 214 T HN -0.047 nan 8.240 nan 0.000 0.473 215 P HA 0.140 nan 4.420 nan 0.000 0.271 215 P C 1.138 178.330 177.300 -0.181 0.000 1.218 215 P CA -0.263 62.540 63.100 -0.494 0.000 0.780 215 P CB 0.750 32.087 31.700 -0.605 0.000 0.901 216 T N -1.180 113.313 114.554 -0.102 0.000 2.985 216 T HA -0.024 4.325 4.350 -0.000 0.000 0.266 216 T C 0.254 174.808 174.700 -0.243 0.000 1.076 216 T CA 0.996 63.092 62.100 -0.008 0.000 1.135 216 T CB -0.583 68.441 68.868 0.260 0.000 0.890 216 T HN 0.512 nan 8.240 nan 0.000 0.480 217 H N -0.845 118.158 119.070 -0.113 0.000 2.894 217 H HA 0.692 5.248 4.556 -0.000 0.000 0.367 217 H C -1.519 173.736 175.328 -0.123 0.000 1.144 217 H CA -0.795 55.201 56.048 -0.087 0.000 1.180 217 H CB 2.332 32.080 29.762 -0.024 0.000 1.758 217 H HN 0.018 nan 8.280 nan 0.000 0.541 218 V N 3.660 123.545 119.914 -0.049 0.000 2.447 218 V HA 0.483 4.603 4.120 -0.000 0.000 0.292 218 V C -0.598 175.377 176.094 -0.198 0.000 1.021 218 V CA -0.759 61.458 62.300 -0.138 0.000 0.850 218 V CB 1.397 33.124 31.823 -0.160 0.000 1.005 218 V HN 0.655 nan 8.190 nan 0.000 0.426 219 V N 1.401 121.210 119.914 -0.174 0.000 3.040 219 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 219 V C -1.147 174.885 176.094 -0.103 0.000 1.115 219 V CA -0.821 61.365 62.300 -0.190 0.000 0.998 219 V CB 2.412 34.234 31.823 -0.001 0.000 1.042 219 V HN 0.419 nan 8.190 nan 0.000 0.433 220 F N 1.594 121.485 119.950 -0.098 0.000 2.421 220 F HA 0.559 5.086 4.527 -0.000 0.000 0.337 220 F C 1.312 177.019 175.800 -0.154 0.000 1.105 220 F CA -0.727 57.180 58.000 -0.156 0.000 1.049 220 F CB 0.496 39.410 39.000 -0.143 0.000 1.139 220 F HN 0.944 nan 8.300 nan 0.000 0.479 221 N N 1.431 120.124 118.700 -0.012 0.000 2.721 221 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 221 N C 1.024 176.531 175.510 -0.005 0.000 1.072 221 N CA 0.658 53.669 53.050 -0.066 0.000 0.710 221 N CB -0.684 37.750 38.487 -0.089 0.000 0.993 221 N HN 1.162 nan 8.380 nan 0.000 0.547 222 G N -2.124 106.696 108.800 0.033 0.000 2.199 222 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.254 222 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.254 222 G C -0.036 174.933 174.900 0.115 0.000 0.982 222 G CA 0.621 45.786 45.100 0.108 0.000 0.632 222 G HN 1.337 nan 8.290 nan 0.000 0.529 223 A N -1.191 121.660 122.820 0.052 0.000 2.605 223 A HA 0.754 5.074 4.320 -0.000 0.000 0.294 223 A C -0.112 177.460 177.584 -0.020 0.000 1.062 223 A CA 0.100 52.140 52.037 0.005 0.000 0.682 223 A CB 1.047 20.026 19.000 -0.034 0.000 1.278 223 A HN 1.501 nan 8.150 nan 0.000 0.410 224 V N 1.590 121.487 119.914 -0.030 0.000 2.644 224 V HA 0.333 4.453 4.120 -0.000 0.000 0.305 224 V C 1.748 177.803 176.094 -0.064 0.000 1.053 224 V CA 2.102 64.369 62.300 -0.055 0.000 1.186 224 V CB 0.222 32.027 31.823 -0.030 0.000 0.895 224 V HN 2.498 nan 8.190 nan 0.000 0.490 225 G N 3.861 112.606 108.800 -0.091 0.000 2.166 225 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 225 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 225 G C 0.993 175.847 174.900 -0.077 0.000 0.986 225 G CA 0.550 45.591 45.100 -0.098 0.000 0.683 225 G HN 1.481 nan 8.290 nan 0.000 0.527 226 A N -0.698 122.090 122.820 -0.054 0.000 2.024 226 A HA 0.317 4.637 4.320 -0.000 0.000 0.220 226 A C 1.855 179.401 177.584 -0.063 0.000 1.164 226 A CA 1.601 53.613 52.037 -0.042 0.000 0.643 226 A CB -0.100 18.886 19.000 -0.023 0.000 0.806 226 A HN 0.948 nan 8.150 nan 0.000 0.451 227 L N 0.592 121.766 121.223 -0.082 0.000 3.154 227 L HA 0.210 4.550 4.340 -0.000 0.000 0.266 227 L C 0.397 177.170 176.870 -0.163 0.000 1.300 227 L CA 0.007 54.763 54.840 -0.140 0.000 1.028 227 L CB 0.061 42.017 42.059 -0.171 0.000 1.412 227 L HN 0.442 nan 8.230 nan 0.000 0.564 228 T N -4.452 110.014 114.554 -0.146 0.000 2.858 228 T HA 0.804 5.154 4.350 -0.000 0.000 0.285 228 T C 0.730 175.418 174.700 -0.020 0.000 1.052 228 T CA 0.055 62.061 62.100 -0.158 0.000 1.009 228 T CB 2.409 71.059 68.868 -0.363 0.000 1.241 228 T HN 0.264 nan 8.240 nan 0.000 0.542 229 G N 1.929 110.775 108.800 0.076 0.000 2.611 229 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.301 229 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.301 229 G C 0.529 175.461 174.900 0.054 0.000 1.233 229 G CA 1.003 46.146 45.100 0.071 0.000 0.993 229 G HN 1.345 nan 8.290 nan 0.000 0.553 230 D N 0.673 121.095 120.400 0.037 0.000 2.363 230 D HA 0.043 4.683 4.640 -0.000 0.000 0.226 230 D C 1.473 177.795 176.300 0.037 0.000 1.020 230 D CA 1.112 55.135 54.000 0.037 0.000 0.892 230 D CB 0.011 40.832 40.800 0.034 0.000 0.900 230 D HN 0.404 nan 8.370 nan 0.000 0.531 231 K N 0.408 120.818 120.400 0.017 0.000 2.399 231 K HA 0.350 4.670 4.320 -0.000 0.000 0.204 231 K C 0.490 177.051 176.600 -0.065 0.000 1.023 231 K CA -0.337 55.951 56.287 0.003 0.000 1.127 231 K CB 0.754 33.251 32.500 -0.006 0.000 0.856 231 K HN 0.176 nan 8.250 nan 0.000 0.514 232 A N 1.474 124.265 122.820 -0.047 0.000 2.531 232 A HA 0.136 4.456 4.320 -0.000 0.000 0.236 232 A C 0.506 177.952 177.584 -0.230 0.000 1.062 232 A CA 0.070 52.043 52.037 -0.107 0.000 0.760 232 A CB -0.012 19.003 19.000 0.025 0.000 0.995 232 A HN 0.265 nan 8.150 nan 0.000 0.501 233 M N 1.409 120.680 119.600 -0.549 0.000 2.226 233 M HA 0.316 4.796 4.480 -0.000 0.000 0.324 233 M C 0.811 176.907 176.300 -0.339 0.000 1.112 233 M CA 0.535 55.337 55.300 -0.830 0.000 1.176 233 M CB 0.760 32.191 32.600 -1.949 0.000 1.430 233 M HN 0.895 nan 8.290 nan 0.000 0.462 234 T N -0.655 113.896 114.554 -0.005 0.000 2.916 234 T HA 0.944 5.294 4.350 -0.000 0.000 0.292 234 T C -0.857 173.951 174.700 0.181 0.000 1.055 234 T CA -0.823 61.349 62.100 0.121 0.000 1.009 234 T CB 2.097 71.037 68.868 0.120 0.000 1.118 234 T HN 0.891 nan 8.240 nan 0.000 0.497 235 A N 0.484 123.302 122.820 -0.002 0.000 2.493 235 A HA 0.994 5.314 4.320 -0.000 0.000 0.300 235 A C -1.301 176.194 177.584 -0.148 0.000 1.152 235 A CA -0.670 51.288 52.037 -0.131 0.000 0.643 235 A CB 0.755 19.457 19.000 -0.497 0.000 1.316 235 A HN 1.882 nan 8.150 nan 0.000 0.469 236 A N -0.600 122.146 122.820 -0.122 0.000 2.454 236 A HA 0.699 5.019 4.320 -0.000 0.000 0.302 236 A C -0.492 177.094 177.584 0.003 0.000 1.079 236 A CA -0.465 51.550 52.037 -0.037 0.000 0.731 236 A CB 0.950 19.956 19.000 0.010 0.000 1.299 236 A HN 1.712 nan 8.150 nan 0.000 0.413 237 V N 1.419 121.368 119.914 0.058 0.000 2.644 237 V HA 0.344 4.464 4.120 -0.000 0.000 0.305 237 V C 1.657 177.789 176.094 0.064 0.000 1.053 237 V CA 2.202 64.559 62.300 0.095 0.000 1.186 237 V CB 0.134 32.010 31.823 0.089 0.000 0.895 237 V HN 2.220 nan 8.190 nan 0.000 0.490 238 G N 3.441 112.277 108.800 0.060 0.000 2.217 238 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 238 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 238 G C 0.200 175.120 174.900 0.034 0.000 0.990 238 G CA 0.308 45.425 45.100 0.029 0.000 0.627 238 G HN 0.791 nan 8.290 nan 0.000 0.522 239 E N 1.072 121.310 120.200 0.064 0.000 2.313 239 E HA 0.505 4.854 4.350 -0.000 0.000 0.276 239 E C 0.141 176.777 176.600 0.060 0.000 1.031 239 E CA -0.449 55.989 56.400 0.063 0.000 0.857 239 E CB 0.326 30.061 29.700 0.058 0.000 1.040 239 E HN 0.312 nan 8.360 nan 0.000 0.408 240 K N 3.019 123.415 120.400 -0.008 0.000 2.253 240 K HA 0.324 4.644 4.320 -0.000 0.000 0.277 240 K C -1.206 175.269 176.600 -0.207 0.000 1.053 240 K CA -0.609 55.570 56.287 -0.180 0.000 0.892 240 K CB 1.598 34.030 32.500 -0.114 0.000 1.102 240 K HN 0.212 nan 8.250 nan 0.000 0.469 241 V N 4.467 124.222 119.914 -0.265 0.000 2.540 241 V HA 0.283 4.403 4.120 -0.000 0.000 0.302 241 V C -0.742 175.205 176.094 -0.246 0.000 1.035 241 V CA -1.050 61.193 62.300 -0.094 0.000 0.873 241 V CB 1.610 33.565 31.823 0.219 0.000 0.992 241 V HN 0.568 nan 8.190 nan 0.000 0.428 242 L N 6.408 127.489 121.223 -0.236 0.000 2.275 242 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 242 L C -0.477 176.378 176.870 -0.026 0.000 1.046 242 L CA 0.313 55.056 54.840 -0.162 0.000 0.805 242 L CB 0.870 42.655 42.059 -0.456 0.000 1.193 242 L HN 0.545 nan 8.230 nan 0.000 0.426 243 I N 6.163 126.797 120.570 0.107 0.000 2.359 243 I HA 0.306 4.475 4.170 -0.000 0.000 0.284 243 I C -0.584 175.667 176.117 0.224 0.000 1.018 243 I CA -0.741 60.653 61.300 0.157 0.000 1.173 243 I CB 1.453 39.526 38.000 0.120 0.000 1.326 243 I HN 0.228 nan 8.210 nan 0.000 0.462 244 V N 5.701 125.736 119.914 0.201 0.000 2.509 244 V HA 0.264 4.384 4.120 -0.000 0.000 0.284 244 V C -0.400 175.911 176.094 0.361 0.000 1.047 244 V CA -0.381 62.071 62.300 0.255 0.000 0.952 244 V CB 1.233 33.149 31.823 0.156 0.000 0.988 244 V HN 0.648 nan 8.190 nan 0.000 0.469 245 H N 2.508 121.735 119.070 0.261 0.000 2.667 245 H HA 0.662 5.218 4.556 0.000 0.000 0.353 245 H C -0.299 175.141 175.328 0.188 0.000 1.072 245 H CA -0.221 55.955 56.048 0.213 0.000 1.214 245 H CB 1.635 31.542 29.762 0.242 0.000 1.600 245 H HN 0.801 nan 8.280 nan 0.000 0.527 246 S N 4.491 120.379 115.700 0.314 0.000 2.599 246 S HA 0.475 4.945 4.470 -0.000 0.000 0.294 246 S C -1.146 173.560 174.600 0.178 0.000 1.094 246 S CA -0.939 57.404 58.200 0.238 0.000 0.931 246 S CB 2.455 65.780 63.200 0.207 0.000 1.093 246 S HN 0.614 nan 8.310 nan 0.000 0.488 247 Q N 0.498 120.360 119.800 0.103 0.000 2.406 247 Q HA 0.488 4.827 4.340 -0.000 0.000 0.244 247 Q C -0.003 176.002 176.000 0.009 0.000 0.884 247 Q CA -0.319 55.513 55.803 0.048 0.000 0.813 247 Q CB 1.638 30.407 28.738 0.051 0.000 1.368 247 Q HN 0.979 nan 8.270 nan 0.000 0.439 248 A N 3.139 125.943 122.820 -0.026 0.000 2.167 248 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 248 A C 1.168 178.713 177.584 -0.066 0.000 1.151 248 A CA 1.551 53.555 52.037 -0.056 0.000 0.735 248 A CB 0.146 19.084 19.000 -0.102 0.000 0.802 248 A HN 0.628 nan 8.150 nan 0.000 0.467 249 N N -1.844 116.836 118.700 -0.033 0.000 2.218 249 N HA 0.142 4.882 4.740 -0.000 0.000 0.224 249 N C 0.131 175.655 175.510 0.024 0.000 1.248 249 N CA 0.013 53.055 53.050 -0.013 0.000 0.875 249 N CB 0.562 39.052 38.487 0.004 0.000 1.165 249 N HN 0.326 nan 8.380 nan 0.000 0.485 250 R N 0.220 120.731 120.500 0.019 0.000 2.668 250 R HA 0.254 4.594 4.340 -0.000 0.000 0.272 250 R C -1.508 174.784 176.300 -0.014 0.000 1.019 250 R CA -0.622 55.496 56.100 0.031 0.000 0.894 250 R CB 0.939 31.276 30.300 0.062 0.000 1.228 250 R HN 0.011 nan 8.270 nan 0.000 0.460 251 D N 1.168 121.557 120.400 -0.020 0.000 2.419 251 D HA 0.108 4.748 4.640 -0.000 0.000 0.236 251 D C -0.156 176.050 176.300 -0.155 0.000 1.165 251 D CA 0.828 54.738 54.000 -0.149 0.000 0.882 251 D CB 1.397 42.215 40.800 0.029 0.000 1.201 251 D HN 0.432 nan 8.370 nan 0.000 0.443 252 T N -0.531 113.821 114.554 -0.337 0.000 2.843 252 T HA 0.577 4.927 4.350 -0.000 0.000 0.302 252 T C -1.448 173.071 174.700 -0.301 0.000 1.232 252 T CA -0.989 60.980 62.100 -0.219 0.000 1.009 252 T CB 1.036 69.828 68.868 -0.127 0.000 1.254 252 T HN 0.520 nan 8.240 nan 0.000 0.504 253 R N 1.946 122.332 120.500 -0.189 0.000 2.639 253 R HA 0.398 4.738 4.340 -0.000 0.000 0.273 253 R C -3.204 172.880 176.300 -0.359 0.000 1.732 253 R CA -1.751 54.262 56.100 -0.146 0.000 1.586 253 R CB 0.699 31.056 30.300 0.096 0.000 1.263 253 R HN 0.310 nan 8.270 nan 0.000 0.615 254 P HA 0.054 nan 4.420 nan 0.000 0.268 254 P C -1.099 175.442 177.300 -1.265 0.000 1.205 254 P CA 0.110 62.578 63.100 -1.053 0.000 0.771 254 P CB 0.489 31.445 31.700 -1.239 0.000 0.858 255 H N 1.528 120.017 119.070 -0.967 0.000 2.947 255 H HA 0.498 5.054 4.556 -0.000 0.000 0.354 255 H C -1.648 173.521 175.328 -0.265 0.000 1.085 255 H CA -0.914 54.777 56.048 -0.596 0.000 1.253 255 H CB 0.822 30.488 29.762 -0.159 0.000 1.757 255 H HN 0.175 nan 8.280 nan 0.000 0.523 256 L N 6.765 127.797 121.223 -0.318 0.000 2.268 256 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 256 L C -0.856 175.990 176.870 -0.040 0.000 1.064 256 L CA -0.117 54.735 54.840 0.021 0.000 0.824 256 L CB -0.135 41.909 42.059 -0.025 0.000 1.202 256 L HN 0.624 nan 8.230 nan 0.000 0.433 257 I N 6.582 127.341 120.570 0.316 0.000 2.581 257 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 257 I C 1.416 177.652 176.117 0.199 0.000 1.129 257 I CA 0.860 62.355 61.300 0.326 0.000 1.397 257 I CB -0.047 38.117 38.000 0.272 0.000 1.399 257 I HN 0.917 nan 8.210 nan 0.000 0.537 258 G N 4.101 112.955 108.800 0.091 0.000 2.194 258 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.236 258 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.236 258 G C 0.291 175.247 174.900 0.094 0.000 0.987 258 G CA -0.232 44.873 45.100 0.008 0.000 0.635 258 G HN 0.971 nan 8.290 nan 0.000 0.520 259 G N -1.387 107.356 108.800 -0.095 0.000 3.251 259 G HA2 0.779 4.739 3.960 -0.000 0.000 0.248 259 G HA3 0.779 4.739 3.960 -0.000 0.000 0.248 259 G C -0.908 173.366 174.900 -1.042 0.000 1.320 259 G CA -0.227 44.585 45.100 -0.480 0.000 0.982 259 G HN 0.606 nan 8.290 nan 0.000 0.575 260 H N -2.525 116.063 119.070 -0.804 0.000 2.966 260 H HA 0.559 5.115 4.556 -0.000 0.000 0.330 260 H C -0.035 175.023 175.328 -0.449 0.000 1.292 260 H CA -0.206 55.617 56.048 -0.376 0.000 1.127 260 H CB 1.751 31.434 29.762 -0.131 0.000 1.863 260 H HN 0.788 nan 8.280 nan 0.000 0.543 261 G N 0.233 108.947 108.800 -0.143 0.000 2.504 261 G HA2 0.132 4.092 3.960 -0.000 0.000 0.326 261 G HA3 0.132 4.092 3.960 -0.000 0.000 0.326 261 G C -0.189 174.570 174.900 -0.236 0.000 1.073 261 G CA -0.388 44.436 45.100 -0.460 0.000 1.030 261 G HN 0.588 nan 8.290 nan 0.000 0.448 262 D N 1.226 121.601 120.400 -0.041 0.000 2.123 262 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 262 D C -0.104 175.792 176.300 -0.674 0.000 0.992 262 D CA 1.604 55.449 54.000 -0.259 0.000 0.833 262 D CB 0.088 40.810 40.800 -0.130 0.000 0.954 262 D HN 0.520 nan 8.370 nan 0.000 0.455 263 Y N -0.896 119.282 120.300 -0.203 0.000 2.373 263 Y HA 0.457 5.007 4.550 -0.000 0.000 0.336 263 Y C -0.516 175.028 175.900 -0.593 0.000 0.979 263 Y CA -0.928 56.889 58.100 -0.473 0.000 1.080 263 Y CB 2.292 40.373 38.460 -0.632 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.790 122.382 119.914 -0.536 0.000 2.443 264 V HA 0.204 4.324 4.120 -0.000 0.000 0.293 264 V C -0.904 174.969 176.094 -0.370 0.000 1.021 264 V CA -1.116 60.891 62.300 -0.490 0.000 0.848 264 V CB 1.306 32.745 31.823 -0.639 0.000 0.998 264 V HN 0.782 nan 8.190 nan 0.000 0.424 265 W N 4.119 125.427 121.300 0.012 0.000 2.081 265 W HA 0.313 4.973 4.660 0.000 0.000 0.433 265 W C 1.104 177.627 176.519 0.006 0.000 0.876 265 W CA -0.231 57.139 57.345 0.042 0.000 1.631 265 W CB 0.421 29.944 29.460 0.105 0.000 1.757 265 W HN 0.815 nan 8.180 nan 0.000 0.298 266 A N 1.771 124.677 122.820 0.144 0.000 1.969 266 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 266 A C 2.110 179.783 177.584 0.148 0.000 1.169 266 A CA 2.150 54.288 52.037 0.168 0.000 0.635 266 A CB -0.559 18.549 19.000 0.179 0.000 0.810 266 A HN 0.467 nan 8.150 nan 0.000 0.445 267 T N -4.502 110.121 114.554 0.115 0.000 3.113 267 T HA 0.357 4.707 4.350 -0.000 0.000 0.256 267 T C 1.477 176.153 174.700 -0.040 0.000 1.131 267 T CA 1.160 63.292 62.100 0.053 0.000 1.074 267 T CB -0.112 68.784 68.868 0.046 0.000 0.944 267 T HN 1.675 nan 8.240 nan 0.000 0.516 268 G N 1.349 110.137 108.800 -0.020 0.000 2.184 268 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.264 268 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.264 268 G C -0.084 174.472 174.900 -0.574 0.000 0.975 268 G CA 0.126 45.090 45.100 -0.227 0.000 0.642 268 G HN 0.614 nan 8.290 nan 0.000 0.536 269 K N -0.046 120.141 120.400 -0.355 0.000 2.235 269 K HA 0.588 4.908 4.320 -0.000 0.000 0.266 269 K C 0.632 177.122 176.600 -0.184 0.000 0.980 269 K CA -1.153 54.891 56.287 -0.406 0.000 0.849 269 K CB 0.859 33.249 32.500 -0.183 0.000 1.098 269 K HN 0.134 nan 8.250 nan 0.000 0.445 270 F N 0.658 120.546 119.950 -0.103 0.000 2.558 270 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 270 F C 1.440 177.289 175.800 0.082 0.000 1.119 270 F CA 0.202 58.116 58.000 -0.143 0.000 1.451 270 F CB 0.205 39.034 39.000 -0.286 0.000 1.091 270 F HN 0.428 nan 8.300 nan 0.000 0.563 271 N N -0.342 118.489 118.700 0.218 0.000 2.494 271 N HA -0.026 4.714 4.740 -0.000 0.000 0.182 271 N C 0.156 175.767 175.510 0.168 0.000 1.076 271 N CA 0.603 53.759 53.050 0.175 0.000 0.908 271 N CB -0.206 38.355 38.487 0.123 0.000 0.967 271 N HN -0.002 nan 8.380 nan 0.000 0.449 272 T N 3.304 117.975 114.554 0.195 0.000 2.738 272 T HA 0.290 4.640 4.350 -0.000 0.000 0.298 272 T C -2.479 172.366 174.700 0.242 0.000 0.962 272 T CA -1.317 60.888 62.100 0.175 0.000 0.972 272 T CB 1.701 70.652 68.868 0.138 0.000 0.928 272 T HN -0.038 nan 8.240 nan 0.000 0.474 273 P HA 0.113 nan 4.420 nan 0.000 0.264 273 P C -2.298 175.009 177.300 0.012 0.000 1.183 273 P CA -1.032 62.140 63.100 0.120 0.000 0.763 273 P CB -0.253 31.485 31.700 0.063 0.000 0.807 274 P HA 0.107 nan 4.420 nan 0.000 0.274 274 P C -0.508 176.639 177.300 -0.254 0.000 1.231 274 P CA -0.024 62.784 63.100 -0.486 0.000 0.790 274 P CB 0.704 31.723 31.700 -1.136 0.000 0.951 275 D N 0.111 120.378 120.400 -0.222 0.000 2.368 275 D HA 0.222 4.862 4.640 -0.000 0.000 0.240 275 D C 0.233 176.397 176.300 -0.227 0.000 1.169 275 D CA 0.159 54.062 54.000 -0.161 0.000 0.906 275 D CB 0.723 41.463 40.800 -0.100 0.000 1.187 275 D HN 0.186 nan 8.370 nan 0.000 0.435 276 V N -2.342 117.454 119.914 -0.196 0.000 3.001 276 V HA 0.448 4.568 4.120 -0.000 0.000 0.314 276 V C -0.390 175.569 176.094 -0.224 0.000 1.099 276 V CA -0.944 61.189 62.300 -0.278 0.000 0.989 276 V CB 2.053 33.702 31.823 -0.290 0.000 1.040 276 V HN 0.508 nan 8.190 nan 0.000 0.434 277 D N 0.316 120.555 120.400 -0.268 0.000 2.772 277 D HA -0.137 4.503 4.640 -0.000 0.000 0.233 277 D C 0.198 176.443 176.300 -0.091 0.000 1.143 277 D CA 1.036 54.913 54.000 -0.205 0.000 0.700 277 D CB -0.659 40.022 40.800 -0.199 0.000 1.076 277 D HN 0.811 nan 8.370 nan 0.000 0.430 278 Q N 0.075 119.842 119.800 -0.055 0.000 2.327 278 Q HA 0.140 4.480 4.340 -0.000 0.000 0.254 278 Q C 1.768 177.919 176.000 0.252 0.000 0.952 278 Q CA 0.185 56.039 55.803 0.085 0.000 0.884 278 Q CB 1.040 29.810 28.738 0.053 0.000 1.224 278 Q HN 0.591 nan 8.270 nan 0.000 0.422 279 E N 0.715 121.076 120.200 0.269 0.000 2.099 279 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 279 E C -0.317 176.451 176.600 0.279 0.000 0.962 279 E CA 0.538 57.092 56.400 0.257 0.000 0.826 279 E CB 0.422 30.259 29.700 0.229 0.000 0.788 279 E HN 0.355 nan 8.360 nan 0.000 0.461 280 T N 1.318 116.057 114.554 0.309 0.000 3.143 280 T HA 0.335 4.685 4.350 -0.000 0.000 0.312 280 T C -1.411 173.457 174.700 0.280 0.000 0.986 280 T CA -0.862 61.330 62.100 0.153 0.000 1.024 280 T CB 0.604 69.497 68.868 0.040 0.000 1.030 280 T HN 0.355 nan 8.240 nan 0.000 0.448 281 W N 2.494 123.836 121.300 0.070 0.000 2.367 281 W HA 0.864 5.524 4.660 -0.000 0.000 0.369 281 W C -1.030 175.579 176.519 0.150 0.000 1.276 281 W CA -1.356 56.043 57.345 0.091 0.000 1.415 281 W CB 0.566 30.063 29.460 0.062 0.000 1.306 281 W HN 0.492 nan 8.180 nan 0.000 0.669 282 F N 2.069 122.140 119.950 0.201 0.000 2.539 282 F HA 0.604 5.131 4.527 0.000 0.000 0.318 282 F C -1.137 174.723 175.800 0.100 0.000 1.135 282 F CA -1.726 56.318 58.000 0.073 0.000 0.915 282 F CB 0.962 39.997 39.000 0.058 0.000 1.176 282 F HN 0.252 nan 8.300 nan 0.000 0.440 283 I N 8.388 128.592 120.570 -0.611 0.000 2.410 283 I HA 0.357 4.527 4.170 -0.000 0.000 0.286 283 I C -2.336 173.385 176.117 -0.660 0.000 1.009 283 I CA -2.103 58.962 61.300 -0.392 0.000 1.111 283 I CB 2.062 39.953 38.000 -0.181 0.000 1.262 283 I HN 0.372 nan 8.210 nan 0.000 0.443 284 P HA 0.116 nan 4.420 nan 0.000 0.274 284 P C 0.145 177.376 177.300 -0.114 0.000 1.231 284 P CA -0.147 62.802 63.100 -0.252 0.000 0.790 284 P CB 0.742 32.461 31.700 0.032 0.000 0.951 285 G N 0.207 108.974 108.800 -0.055 0.000 2.305 285 G HA2 0.292 4.252 3.960 -0.000 0.000 0.243 285 G HA3 0.292 4.252 3.960 -0.000 0.000 0.243 285 G C 0.993 175.920 174.900 0.045 0.000 1.288 285 G CA 0.348 45.447 45.100 -0.003 0.000 0.901 285 G HN 0.900 nan 8.290 nan 0.000 0.516 286 G N -0.231 108.609 108.800 0.066 0.000 2.132 286 G HA2 0.275 4.235 3.960 -0.000 0.000 0.228 286 G HA3 0.275 4.235 3.960 -0.000 0.000 0.228 286 G C 0.311 175.354 174.900 0.238 0.000 1.000 286 G CA 0.649 45.858 45.100 0.181 0.000 0.693 286 G HN 2.082 nan 8.290 nan 0.000 0.515 287 A N -1.234 121.658 122.820 0.119 0.000 2.566 287 A HA 1.107 5.427 4.320 -0.000 0.000 0.292 287 A C -0.035 177.584 177.584 0.057 0.000 1.112 287 A CA 0.285 52.384 52.037 0.104 0.000 0.707 287 A CB 1.376 20.411 19.000 0.057 0.000 1.302 287 A HN 2.073 nan 8.150 nan 0.000 0.409 288 A N -0.369 122.465 122.820 0.023 0.000 2.337 288 A HA 0.923 5.243 4.320 -0.000 0.000 0.331 288 A C 0.203 177.796 177.584 0.015 0.000 1.137 288 A CA -0.054 52.004 52.037 0.035 0.000 0.807 288 A CB 1.416 20.413 19.000 -0.004 0.000 1.250 288 A HN 2.140 nan 8.150 nan 0.000 0.468 289 G N -1.130 107.739 108.800 0.115 0.000 2.730 289 G HA2 0.823 4.783 3.960 -0.000 0.000 0.289 289 G HA3 0.823 4.783 3.960 -0.000 0.000 0.289 289 G C -0.889 174.159 174.900 0.247 0.000 1.341 289 G CA -0.086 45.111 45.100 0.163 0.000 0.932 289 G HN 1.781 nan 8.290 nan 0.000 0.481 290 A N -1.068 121.938 122.820 0.311 0.000 2.520 290 A HA 0.929 5.249 4.320 -0.000 0.000 0.298 290 A C -0.470 177.358 177.584 0.407 0.000 1.051 290 A CA 0.004 52.271 52.037 0.383 0.000 0.690 290 A CB 1.615 20.840 19.000 0.374 0.000 1.281 290 A HN 2.155 nan 8.150 nan 0.000 0.402 291 A N 1.013 124.007 122.820 0.290 0.000 2.386 291 A HA 0.812 5.132 4.320 -0.000 0.000 0.311 291 A C -1.373 176.366 177.584 0.259 0.000 1.068 291 A CA -0.409 51.661 52.037 0.055 0.000 0.743 291 A CB 0.917 19.728 19.000 -0.316 0.000 1.258 291 A HN 1.529 nan 8.150 nan 0.000 0.429 292 F N 2.158 122.182 119.950 0.124 0.000 2.467 292 F HA 0.694 5.221 4.527 -0.000 0.000 0.336 292 F C -1.339 174.566 175.800 0.176 0.000 1.123 292 F CA -0.690 57.443 58.000 0.222 0.000 0.964 292 F CB 1.459 40.673 39.000 0.356 0.000 1.136 292 F HN 0.594 nan 8.300 nan 0.000 0.447 293 Y N 3.518 123.715 120.300 -0.172 0.000 2.470 293 Y HA 0.466 5.016 4.550 -0.000 0.000 0.341 293 Y C -1.076 174.637 175.900 -0.312 0.000 1.021 293 Y CA -0.964 57.002 58.100 -0.223 0.000 1.025 293 Y CB 2.041 40.230 38.460 -0.452 0.000 1.266 293 Y HN 0.535 nan 8.280 nan 0.000 0.448 294 T N 7.157 121.252 114.554 -0.765 0.000 2.753 294 T HA 0.365 4.715 4.350 -0.000 0.000 0.297 294 T C -0.646 173.459 174.700 -0.992 0.000 0.981 294 T CA -0.253 61.495 62.100 -0.587 0.000 0.956 294 T CB -0.386 68.347 68.868 -0.226 0.000 0.936 294 T HN 0.356 nan 8.240 nan 0.000 0.463 295 F N 2.463 122.069 119.950 -0.573 0.000 2.578 295 F HA 0.106 4.633 4.527 0.000 0.000 0.376 295 F C 1.799 177.480 175.800 -0.199 0.000 1.085 295 F CA 0.227 58.010 58.000 -0.362 0.000 1.260 295 F CB 0.697 39.592 39.000 -0.175 0.000 1.095 295 F HN 0.600 nan 8.300 nan 0.000 0.573 296 Q N 1.050 120.885 119.800 0.059 0.000 2.280 296 Q HA 0.168 4.508 4.340 -0.000 0.000 0.228 296 Q C -0.291 175.753 176.000 0.074 0.000 0.857 296 Q CA 0.097 55.922 55.803 0.036 0.000 0.939 296 Q CB 0.954 29.681 28.738 -0.018 0.000 1.114 296 Q HN 0.555 nan 8.270 nan 0.000 0.514 297 Q N 0.867 120.809 119.800 0.237 0.000 2.359 297 Q HA 0.423 4.763 4.340 -0.000 0.000 0.274 297 Q C -2.646 173.601 176.000 0.412 0.000 1.074 297 Q CA -1.863 54.053 55.803 0.188 0.000 0.810 297 Q CB 2.731 31.514 28.738 0.075 0.000 1.342 297 Q HN -0.023 nan 8.270 nan 0.000 0.427 298 P HA 0.588 nan 4.420 nan 0.000 0.278 298 P C -0.027 177.499 177.300 0.377 0.000 1.266 298 P CA 0.214 63.528 63.100 0.357 0.000 0.807 298 P CB 1.343 33.215 31.700 0.287 0.000 1.094 299 G N -0.040 108.931 108.800 0.285 0.000 2.373 299 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.634 299 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.634 299 G C -1.249 173.775 174.900 0.207 0.000 1.267 299 G CA -0.804 44.405 45.100 0.181 0.000 1.008 299 G HN 0.447 nan 8.290 nan 0.000 0.497 300 I N 0.577 121.195 120.570 0.081 0.000 2.474 300 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 300 I C -0.152 176.008 176.117 0.071 0.000 1.048 300 I CA -0.523 60.832 61.300 0.091 0.000 1.383 300 I CB 0.422 38.380 38.000 -0.070 0.000 1.412 300 I HN 0.424 nan 8.210 nan 0.000 0.531 301 Y N 3.175 123.580 120.300 0.175 0.000 2.446 301 Y HA 0.659 5.208 4.550 -0.000 0.000 0.345 301 Y C 0.359 176.435 175.900 0.293 0.000 0.984 301 Y CA -0.965 57.285 58.100 0.251 0.000 1.058 301 Y CB 1.925 40.603 38.460 0.364 0.000 1.220 301 Y HN 0.637 nan 8.280 nan 0.000 0.455 302 A N 2.311 125.388 122.820 0.427 0.000 2.312 302 A HA 0.618 4.938 4.320 -0.000 0.000 0.326 302 A C -2.063 175.838 177.584 0.527 0.000 1.172 302 A CA -0.560 51.771 52.037 0.491 0.000 0.821 302 A CB 0.463 19.672 19.000 0.348 0.000 1.166 302 A HN 0.699 nan 8.150 nan 0.000 0.493 303 Y N 2.485 123.026 120.300 0.401 0.000 2.326 303 Y HA 0.530 5.080 4.550 -0.000 0.000 0.331 303 Y C -0.509 175.608 175.900 0.361 0.000 0.962 303 Y CA -0.748 57.560 58.100 0.347 0.000 1.167 303 Y CB 1.659 40.359 38.460 0.401 0.000 1.148 303 Y HN 0.874 nan 8.280 nan 0.000 0.463 304 V N 3.169 122.990 119.914 -0.155 0.000 3.007 304 V HA 0.541 4.661 4.120 -0.000 0.000 0.311 304 V C -0.887 175.139 176.094 -0.112 0.000 1.120 304 V CA -1.208 61.092 62.300 -0.001 0.000 0.980 304 V CB 1.936 33.727 31.823 -0.052 0.000 1.033 304 V HN 0.839 nan 8.190 nan 0.000 0.429 305 N N 1.988 120.710 118.700 0.037 0.000 2.431 305 N HA 0.057 4.797 4.740 -0.000 0.000 0.265 305 N C 0.380 175.840 175.510 -0.084 0.000 1.184 305 N CA 0.240 53.260 53.050 -0.049 0.000 0.943 305 N CB 0.213 38.690 38.487 -0.017 0.000 1.080 305 N HN 0.968 nan 8.380 nan 0.000 0.477 306 H N 3.227 122.208 119.070 -0.147 0.000 2.592 306 H HA 0.050 4.606 4.556 0.000 0.000 0.291 306 H C -0.316 174.951 175.328 -0.101 0.000 1.052 306 H CA -0.027 55.934 56.048 -0.145 0.000 1.175 306 H CB -0.163 29.479 29.762 -0.199 0.000 1.378 306 H HN 0.523 nan 8.280 nan 0.000 0.576 307 N N 1.477 120.186 118.700 0.015 0.000 2.415 307 N HA -0.019 4.721 4.740 -0.000 0.000 0.250 307 N C 1.025 176.478 175.510 -0.094 0.000 1.127 307 N CA -0.144 52.901 53.050 -0.010 0.000 0.945 307 N CB 0.395 38.880 38.487 -0.004 0.000 1.196 307 N HN 0.351 nan 8.380 nan 0.000 0.499 308 L N 3.834 124.975 121.223 -0.137 0.000 2.362 308 L HA -0.057 4.283 4.340 -0.000 0.000 0.219 308 L C 1.904 178.694 176.870 -0.132 0.000 1.134 308 L CA 0.604 55.324 54.840 -0.200 0.000 0.807 308 L CB -0.089 41.825 42.059 -0.241 0.000 0.927 308 L HN 0.579 nan 8.230 nan 0.000 0.447 309 I N -0.263 120.251 120.570 -0.094 0.000 2.202 309 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 309 I C 2.362 178.419 176.117 -0.100 0.000 1.091 309 I CA 1.315 62.566 61.300 -0.083 0.000 1.368 309 I CB -0.290 37.675 38.000 -0.059 0.000 1.058 309 I HN 0.254 nan 8.210 nan 0.000 0.410 310 E N 1.333 121.472 120.200 -0.101 0.000 2.110 310 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 310 E C 1.284 177.781 176.600 -0.172 0.000 0.988 310 E CA 0.827 57.153 56.400 -0.124 0.000 0.804 310 E CB -0.136 29.503 29.700 -0.101 0.000 0.745 310 E HN 0.501 nan 8.360 nan 0.000 0.458 314 L N -0.106 121.033 121.223 -0.140 0.000 2.513 314 L HA 0.421 4.761 4.340 -0.000 0.000 0.222 314 L C 1.327 178.104 176.870 -0.156 0.000 1.096 314 L CA 0.960 55.701 54.840 -0.165 0.000 0.857 314 L CB 0.482 42.449 42.059 -0.155 0.000 1.026 314 L HN 0.389 nan 8.230 nan 0.000 0.469 315 G N -0.043 108.646 108.800 -0.185 0.000 2.273 315 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.162 315 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.162 315 G C 0.419 175.075 174.900 -0.406 0.000 1.006 315 G CA -0.151 44.821 45.100 -0.214 0.000 0.704 315 G HN 0.272 nan 8.290 nan 0.000 0.487 316 A N 0.366 122.881 122.820 -0.510 0.000 3.091 316 A HA 0.854 5.174 4.320 -0.000 0.000 0.264 316 A C 0.630 177.683 177.584 -0.885 0.000 1.673 316 A CA 1.067 52.482 52.037 -1.036 0.000 1.362 316 A CB -0.642 17.942 19.000 -0.693 0.000 1.137 316 A HN 1.988 nan 8.150 nan 0.000 0.617 317 A N 0.504 122.942 122.820 -0.636 0.000 2.427 317 A HA 0.823 5.143 4.320 -0.000 0.000 0.298 317 A C -0.192 177.462 177.584 0.118 0.000 1.036 317 A CA 0.185 52.175 52.037 -0.079 0.000 0.701 317 A CB 1.077 20.031 19.000 -0.077 0.000 1.250 317 A HN 1.683 nan 8.150 nan 0.000 0.412 318 A N 1.623 124.681 122.820 0.397 0.000 2.387 318 A HA 0.899 5.219 4.320 -0.000 0.000 0.303 318 A C -0.638 177.057 177.584 0.185 0.000 1.145 318 A CA -0.562 51.587 52.037 0.186 0.000 0.801 318 A CB 0.909 20.029 19.000 0.201 0.000 1.342 318 A HN 0.961 nan 8.150 nan 0.000 0.440 319 H N -1.306 117.795 119.070 0.051 0.000 2.621 319 H HA 0.597 5.153 4.556 -0.000 0.000 0.360 319 H C -1.711 173.567 175.328 -0.084 0.000 1.163 319 H CA -0.406 55.695 56.048 0.089 0.000 1.194 319 H CB 1.895 31.698 29.762 0.068 0.000 1.649 319 H HN 0.500 nan 8.280 nan 0.000 0.532 320 F N 1.293 121.378 119.950 0.224 0.000 2.482 320 F HA 0.347 4.874 4.527 -0.000 0.000 0.331 320 F C -0.195 175.671 175.800 0.110 0.000 1.115 320 F CA -0.841 57.201 58.000 0.069 0.000 0.955 320 F CB 1.637 40.644 39.000 0.011 0.000 1.136 320 F HN 0.225 nan 8.300 nan 0.000 0.452 321 K N 3.325 123.839 120.400 0.189 0.000 2.293 321 K HA 0.636 4.956 4.320 -0.000 0.000 0.267 321 K C -1.306 175.356 176.600 0.103 0.000 1.010 321 K CA -0.651 55.726 56.287 0.149 0.000 0.875 321 K CB 1.999 34.554 32.500 0.091 0.000 1.106 321 K HN 0.299 nan 8.250 nan 0.000 0.450 322 V N 2.733 122.724 119.914 0.129 0.000 2.448 322 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 322 V C 0.240 176.391 176.094 0.095 0.000 1.025 322 V CA -0.856 61.463 62.300 0.031 0.000 0.859 322 V CB 1.582 33.404 31.823 -0.003 0.000 0.988 322 V HN 0.914 nan 8.190 nan 0.000 0.431 323 T N 1.285 115.873 114.554 0.056 0.000 2.927 323 T HA 0.929 5.279 4.350 -0.000 0.000 0.281 323 T C 0.269 175.022 174.700 0.088 0.000 0.998 323 T CA 0.145 62.291 62.100 0.077 0.000 1.019 323 T CB 1.805 70.707 68.868 0.056 0.000 1.061 323 T HN 1.776 nan 8.240 nan 0.000 0.518 324 G N 0.596 109.455 108.800 0.099 0.000 2.316 324 G HA2 0.237 4.197 3.960 -0.000 0.000 0.349 324 G HA3 0.237 4.197 3.960 -0.000 0.000 0.349 324 G C -1.664 173.316 174.900 0.134 0.000 1.274 324 G CA -0.930 44.231 45.100 0.101 0.000 1.018 324 G HN 0.799 nan 8.290 nan 0.000 0.486 325 E N -0.074 120.203 120.200 0.127 0.000 2.216 325 E HA 0.278 4.627 4.350 -0.000 0.000 0.279 325 E C -0.275 176.442 176.600 0.195 0.000 0.997 325 E CA -0.656 55.835 56.400 0.153 0.000 0.817 325 E CB 1.637 31.399 29.700 0.103 0.000 1.096 325 E HN 0.548 nan 8.360 nan 0.000 0.393 326 W N 3.879 125.211 121.300 0.054 0.000 2.216 326 W HA 0.069 4.729 4.660 -0.000 0.000 0.326 326 W C -0.220 176.331 176.519 0.053 0.000 1.319 326 W CA -0.108 57.271 57.345 0.057 0.000 1.213 326 W CB 0.739 30.225 29.460 0.044 0.000 1.171 326 W HN 0.317 nan 8.180 nan 0.000 0.557 327 N N 4.548 122.804 118.700 -0.740 0.000 2.546 327 N HA 0.024 4.764 4.740 -0.000 0.000 0.238 327 N C 0.389 175.535 175.510 -0.607 0.000 0.984 327 N CA -0.014 52.735 53.050 -0.502 0.000 0.935 327 N CB 0.531 38.789 38.487 -0.382 0.000 1.122 327 N HN 0.394 nan 8.380 nan 0.000 0.510 328 D N 1.555 121.852 120.400 -0.173 0.000 2.269 328 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 328 D C 0.723 177.030 176.300 0.012 0.000 0.963 328 D CA 0.721 54.756 54.000 0.058 0.000 0.864 328 D CB 0.438 41.353 40.800 0.192 0.000 0.936 328 D HN 0.615 nan 8.370 nan 0.000 0.505 329 D N 0.869 121.245 120.400 -0.039 0.000 2.117 329 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 329 D C 2.285 178.559 176.300 -0.043 0.000 0.987 329 D CA 0.663 54.647 54.000 -0.026 0.000 0.829 329 D CB -0.111 40.669 40.800 -0.033 0.000 0.961 329 D HN 0.157 nan 8.370 nan 0.000 0.460 330 L N -1.157 120.001 121.223 -0.110 0.000 2.109 330 L HA 0.061 4.401 4.340 -0.000 0.000 0.207 330 L C 1.218 178.056 176.870 -0.054 0.000 1.086 330 L CA 0.493 55.272 54.840 -0.101 0.000 0.760 330 L CB -0.051 41.907 42.059 -0.167 0.000 0.910 330 L HN 0.162 nan 8.230 nan 0.000 0.437 331 M N -1.325 118.241 119.600 -0.057 0.000 2.365 331 M HA 0.303 4.783 4.480 -0.000 0.000 0.288 331 M C -1.418 175.093 176.300 0.352 0.000 1.152 331 M CA -0.124 55.264 55.300 0.147 0.000 0.948 331 M CB 2.391 35.130 32.600 0.230 0.000 1.729 331 M HN -0.260 nan 8.290 nan 0.000 0.487 332 T N 1.328 116.055 114.554 0.289 0.000 2.916 332 T HA 0.414 4.764 4.350 -0.000 0.000 0.305 332 T C -1.358 173.443 174.700 0.168 0.000 1.119 332 T CA -0.366 61.916 62.100 0.304 0.000 1.008 332 T CB 1.918 70.924 68.868 0.229 0.000 1.129 332 T HN 0.657 nan 8.240 nan 0.000 0.480 333 S N 3.109 118.870 115.700 0.103 0.000 2.494 333 S HA 0.246 4.716 4.470 -0.000 0.000 0.312 333 S C 1.482 176.104 174.600 0.038 0.000 1.121 333 S CA -0.642 57.582 58.200 0.040 0.000 1.068 333 S CB -0.350 62.838 63.200 -0.020 0.000 1.141 333 S HN 0.543 nan 8.310 nan 0.000 0.527 334 V N 4.985 124.926 119.914 0.044 0.000 2.343 334 V HA 0.017 4.137 4.120 -0.000 0.000 0.247 334 V C 0.727 176.833 176.094 0.021 0.000 1.051 334 V CA 1.238 63.559 62.300 0.036 0.000 1.036 334 V CB -0.444 31.401 31.823 0.036 0.000 0.654 334 V HN 0.737 nan 8.190 nan 0.000 0.451 335 L N -0.011 121.221 121.223 0.015 0.000 2.491 335 L HA 0.761 5.101 4.340 -0.000 0.000 0.267 335 L C -0.106 176.764 176.870 -0.001 0.000 0.971 335 L CA -0.493 54.351 54.840 0.006 0.000 0.857 335 L CB 1.024 43.087 42.059 0.008 0.000 1.226 335 L HN 0.031 nan 8.230 nan 0.000 0.408 336 A N 5.665 128.480 122.820 -0.009 0.000 2.425 336 A HA 0.613 4.933 4.320 -0.000 0.000 0.242 336 A C -2.220 175.355 177.584 -0.014 0.000 1.077 336 A CA -0.962 51.064 52.037 -0.019 0.000 0.781 336 A CB -0.732 18.251 19.000 -0.029 0.000 1.020 336 A HN 0.672 nan 8.150 nan 0.000 0.494 337 P HA 0.054 nan 4.420 nan 0.000 0.257 337 P C -0.373 176.920 177.300 -0.012 0.000 1.162 337 P CA 1.062 64.154 63.100 -0.013 0.000 0.762 337 P CB 0.171 31.861 31.700 -0.017 0.000 0.753 338 S N 1.415 117.110 115.700 -0.008 0.000 2.565 338 S HA 0.700 5.170 4.470 -0.000 0.000 0.269 338 S C 0.134 174.731 174.600 -0.005 0.000 1.153 338 S CA -0.719 57.477 58.200 -0.007 0.000 0.835 338 S CB 1.175 64.372 63.200 -0.006 0.000 1.122 338 S HN 0.482 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.797 108.800 -0.005 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925