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 2d3w_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSIKDLHVS VEDKAILRGL SLDVHPGEVH AIMGPNGSGK STLSATLAGR DATA SEQUENCE EDYEVTGGTV EFKGKDLLAL SPEDRAGEGI FMAFQYPVEI PGVSNQFFLQ DATA SEQUENCE TALNAVRSYR GQETLDRFDF QDLMEEKIAL LKMPEDLLTR SVNVGFSGGE DATA SEQUENCE KKRNDILQMA VLEPELCILD ESDXXXDIDA LKVVADGVNS LRDGKRSFII DATA SEQUENCE VTHYQRILDY IKPDYVHVLY QGRIVKSGDF TLVKQLEEQG YGWL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.196 176.300 -0.174 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.247 0.000 0.988 1 M CB 0.000 32.415 32.600 -0.308 0.000 1.302 2 L N 3.794 124.964 121.223 -0.089 0.000 2.325 2 L HA 0.850 5.187 4.340 -0.005 0.000 0.281 2 L C -0.717 176.096 176.870 -0.095 0.000 1.004 2 L CA 0.055 54.900 54.840 0.009 0.000 0.823 2 L CB 1.848 43.940 42.059 0.055 0.000 1.236 2 L HN 0.382 nan 8.230 nan 0.000 0.415 3 S N 5.248 120.912 115.700 -0.060 0.000 2.647 3 S HA 0.701 5.168 4.470 -0.005 0.000 0.300 3 S C -0.670 173.900 174.600 -0.050 0.000 1.129 3 S CA -0.609 57.546 58.200 -0.076 0.000 1.029 3 S CB 0.830 63.987 63.200 -0.072 0.000 1.007 3 S HN 0.517 nan 8.310 nan 0.000 0.484 4 I N 2.891 123.423 120.570 -0.065 0.000 2.330 4 I HA 0.407 4.574 4.170 -0.005 0.000 0.289 4 I C -0.216 175.876 176.117 -0.041 0.000 1.001 4 I CA -0.501 60.766 61.300 -0.054 0.000 1.193 4 I CB 1.538 39.492 38.000 -0.077 0.000 1.345 4 I HN 0.539 nan 8.210 nan 0.000 0.461 5 K N 5.743 126.131 120.400 -0.021 0.000 2.339 5 K HA 0.255 4.572 4.320 -0.005 0.000 0.264 5 K C -0.811 175.792 176.600 0.006 0.000 0.986 5 K CA -0.611 55.672 56.287 -0.008 0.000 0.866 5 K CB 0.967 33.468 32.500 0.002 0.000 1.103 5 K HN 0.509 nan 8.250 nan 0.000 0.441 6 D N 2.160 122.560 120.400 -0.000 0.000 2.735 6 D HA -0.220 4.417 4.640 -0.005 0.000 0.235 6 D C -0.544 175.773 176.300 0.027 0.000 1.175 6 D CA 0.550 54.559 54.000 0.015 0.000 0.683 6 D CB -0.678 40.166 40.800 0.074 0.000 1.008 6 D HN 0.211 nan 8.370 nan 0.000 0.416 7 L N 2.016 123.211 121.223 -0.047 0.000 2.313 7 L HA 0.176 4.514 4.340 -0.005 0.000 0.282 7 L C 0.014 176.810 176.870 -0.124 0.000 1.092 7 L CA 0.125 54.945 54.840 -0.032 0.000 0.831 7 L CB 0.629 42.663 42.059 -0.041 0.000 1.159 7 L HN 0.107 nan 8.230 nan 0.000 0.442 8 H N 4.984 124.056 119.070 0.003 0.000 2.551 8 H HA 0.505 5.059 4.556 -0.004 0.000 0.321 8 H C -1.049 174.286 175.328 0.010 0.000 1.028 8 H CA -0.536 55.515 56.048 0.005 0.000 1.215 8 H CB 1.772 31.536 29.762 0.003 0.000 1.414 8 H HN 0.395 nan 8.280 nan 0.000 0.480 9 V N 3.216 123.184 119.914 0.089 0.000 2.656 9 V HA 0.295 4.412 4.120 -0.005 0.000 0.307 9 V C -0.119 176.004 176.094 0.049 0.000 1.051 9 V CA -0.689 61.658 62.300 0.077 0.000 0.893 9 V CB 2.036 33.916 31.823 0.095 0.000 0.999 9 V HN 0.872 nan 8.190 nan 0.000 0.426 10 S N 3.293 119.003 115.700 0.017 0.000 2.568 10 S HA 0.863 5.330 4.470 -0.005 0.000 0.293 10 S C -1.118 173.413 174.600 -0.114 0.000 1.089 10 S CA -0.778 57.404 58.200 -0.030 0.000 0.945 10 S CB 2.084 65.274 63.200 -0.018 0.000 1.077 10 S HN 0.431 nan 8.310 nan 0.000 0.485 11 V N 2.245 122.065 119.914 -0.155 0.000 2.409 11 V HA 0.478 4.595 4.120 -0.005 0.000 0.290 11 V C -0.352 175.643 176.094 -0.164 0.000 1.017 11 V CA -0.609 61.534 62.300 -0.262 0.000 0.841 11 V CB 0.328 31.943 31.823 -0.347 0.000 1.003 11 V HN 1.142 nan 8.190 nan 0.000 0.426 12 E N 2.948 123.062 120.200 -0.143 0.000 2.340 12 E HA -0.257 4.090 4.350 -0.005 0.000 0.240 12 E C 0.038 176.598 176.600 -0.067 0.000 1.154 12 E CA 0.554 56.898 56.400 -0.093 0.000 0.717 12 E CB -1.208 28.439 29.700 -0.088 0.000 1.250 12 E HN 0.998 nan 8.360 nan 0.000 0.386 13 D N -1.404 118.960 120.400 -0.060 0.000 3.059 13 D HA -0.199 4.438 4.640 -0.005 0.000 0.220 13 D C -0.041 176.237 176.300 -0.036 0.000 1.169 13 D CA 2.046 56.021 54.000 -0.041 0.000 0.902 13 D CB -0.306 40.474 40.800 -0.032 0.000 1.116 13 D HN 0.338 nan 8.370 nan 0.000 0.417 14 K N 0.296 120.668 120.400 -0.046 0.000 2.235 14 K HA 0.729 5.046 4.320 -0.005 0.000 0.266 14 K C -0.671 175.911 176.600 -0.030 0.000 0.980 14 K CA -0.500 55.765 56.287 -0.037 0.000 0.849 14 K CB 1.338 33.811 32.500 -0.045 0.000 1.098 14 K HN 0.028 nan 8.250 nan 0.000 0.445 15 A N 5.999 128.813 122.820 -0.010 0.000 2.451 15 A HA 0.286 4.603 4.320 -0.005 0.000 0.266 15 A C 0.433 178.017 177.584 -0.001 0.000 1.119 15 A CA -0.286 51.757 52.037 0.009 0.000 0.786 15 A CB -0.237 18.782 19.000 0.031 0.000 1.061 15 A HN 0.775 nan 8.150 nan 0.000 0.503 16 I N 2.100 122.671 120.570 0.002 0.000 3.393 16 I HA 0.138 4.305 4.170 -0.005 0.000 0.250 16 I C 0.681 176.792 176.117 -0.010 0.000 1.122 16 I CA 0.765 62.062 61.300 -0.005 0.000 1.484 16 I CB -1.023 36.981 38.000 0.006 0.000 1.468 16 I HN 0.483 nan 8.210 nan 0.000 0.461 17 L N 2.528 123.747 121.223 -0.008 0.000 2.265 17 L HA 0.313 4.650 4.340 -0.005 0.000 0.288 17 L C 0.261 177.053 176.870 -0.131 0.000 1.058 17 L CA -0.040 54.767 54.840 -0.055 0.000 0.809 17 L CB 0.626 42.658 42.059 -0.045 0.000 1.179 17 L HN 0.126 nan 8.230 nan 0.000 0.429 18 R N 3.049 123.437 120.500 -0.188 0.000 3.463 18 R HA 0.329 4.666 4.340 -0.005 0.000 0.303 18 R C 0.356 176.312 176.300 -0.574 0.000 1.370 18 R CA -0.210 55.699 56.100 -0.319 0.000 1.524 18 R CB 0.808 31.074 30.300 -0.057 0.000 1.389 18 R HN 0.930 nan 8.270 nan 0.000 0.640 19 G N 1.499 109.745 108.800 -0.925 0.000 2.600 19 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.251 19 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.251 19 G C -0.445 174.331 174.900 -0.208 0.000 1.142 19 G CA -0.599 44.195 45.100 -0.510 0.000 0.994 19 G HN 0.415 nan 8.290 nan 0.000 0.511 20 L N 0.609 121.724 121.223 -0.180 0.000 2.334 20 L HA 0.827 5.165 4.340 -0.005 0.000 0.277 20 L C 0.263 177.089 176.870 -0.073 0.000 1.075 20 L CA -0.432 54.349 54.840 -0.099 0.000 0.804 20 L CB 1.568 43.572 42.059 -0.091 0.000 1.174 20 L HN 0.220 nan 8.230 nan 0.000 0.438 21 S N 4.632 120.299 115.700 -0.054 0.000 2.548 21 S HA 0.870 5.338 4.470 -0.005 0.000 0.286 21 S C -1.442 173.116 174.600 -0.070 0.000 1.098 21 S CA -0.513 57.659 58.200 -0.048 0.000 0.930 21 S CB 1.940 65.128 63.200 -0.020 0.000 1.070 21 S HN 0.578 nan 8.310 nan 0.000 0.480 22 L N 2.511 123.680 121.223 -0.090 0.000 2.902 22 L HA 0.505 4.842 4.340 -0.005 0.000 0.261 22 L C -2.285 174.500 176.870 -0.143 0.000 0.928 22 L CA -0.226 54.527 54.840 -0.145 0.000 1.024 22 L CB 1.738 43.645 42.059 -0.252 0.000 1.629 22 L HN 0.519 nan 8.230 nan 0.000 0.478 23 D N 3.247 123.576 120.400 -0.118 0.000 2.269 23 D HA 0.767 5.404 4.640 -0.005 0.000 0.244 23 D C -1.049 175.136 176.300 -0.191 0.000 0.992 23 D CA -0.103 53.814 54.000 -0.138 0.000 0.894 23 D CB 2.899 43.659 40.800 -0.066 0.000 1.248 23 D HN 0.352 nan 8.370 nan 0.000 0.468 24 V N 2.016 121.769 119.914 -0.269 0.000 2.524 24 V HA 0.203 4.321 4.120 -0.005 0.000 0.297 24 V C -0.853 175.127 176.094 -0.190 0.000 1.035 24 V CA -0.662 61.489 62.300 -0.248 0.000 0.867 24 V CB 1.601 33.200 31.823 -0.372 0.000 1.004 24 V HN 0.498 nan 8.190 nan 0.000 0.426 25 H N 4.440 123.557 119.070 0.079 0.000 2.502 25 H HA 0.515 5.068 4.556 -0.005 0.000 0.338 25 H C -2.460 172.923 175.328 0.091 0.000 1.155 25 H CA -1.766 54.324 56.048 0.069 0.000 1.237 25 H CB 1.313 31.127 29.762 0.085 0.000 1.534 25 H HN 0.395 nan 8.280 nan 0.000 0.523 26 P HA -0.031 nan 4.420 nan 0.000 0.267 26 P C 0.593 177.975 177.300 0.138 0.000 1.195 26 P CA 1.357 64.517 63.100 0.101 0.000 0.773 26 P CB 0.400 32.140 31.700 0.066 0.000 0.837 27 G N 0.475 109.340 108.800 0.108 0.000 2.225 27 G HA2 -0.261 3.697 3.960 -0.005 0.000 0.267 27 G HA3 -0.261 3.697 3.960 -0.005 0.000 0.267 27 G C -0.221 174.794 174.900 0.193 0.000 1.024 27 G CA 0.072 45.252 45.100 0.134 0.000 0.784 27 G HN 0.596 nan 8.290 nan 0.000 0.507 28 E N -1.352 119.000 120.200 0.253 0.000 2.277 28 E HA 0.624 4.971 4.350 -0.005 0.000 0.266 28 E C -0.708 176.143 176.600 0.419 0.000 0.901 28 E CA -1.085 55.520 56.400 0.341 0.000 0.782 28 E CB 2.775 32.769 29.700 0.490 0.000 1.228 28 E HN 0.069 nan 8.360 nan 0.000 0.424 29 V N 2.814 122.949 119.914 0.368 0.000 2.350 29 V HA 0.198 4.315 4.120 -0.005 0.000 0.285 29 V C -0.647 175.650 176.094 0.339 0.000 1.014 29 V CA -0.602 61.917 62.300 0.365 0.000 0.831 29 V CB 0.803 32.737 31.823 0.185 0.000 1.000 29 V HN 0.608 nan 8.190 nan 0.000 0.433 30 H N 3.344 122.557 119.070 0.239 0.000 2.467 30 H HA 0.684 5.238 4.556 -0.005 0.000 0.326 30 H C -0.020 175.413 175.328 0.175 0.000 1.094 30 H CA -0.498 55.708 56.048 0.263 0.000 1.253 30 H CB 2.222 32.122 29.762 0.231 0.000 1.439 30 H HN 0.705 nan 8.280 nan 0.000 0.479 31 A N 5.007 127.988 122.820 0.268 0.000 2.288 31 A HA 0.453 4.770 4.320 -0.005 0.000 0.320 31 A C -0.164 177.532 177.584 0.187 0.000 1.217 31 A CA -0.640 51.487 52.037 0.151 0.000 0.840 31 A CB 0.322 19.352 19.000 0.051 0.000 1.179 31 A HN 0.659 nan 8.150 nan 0.000 0.504 32 I N 3.461 124.107 120.570 0.126 0.000 2.339 32 I HA 0.379 4.546 4.170 -0.005 0.000 0.290 32 I C -0.189 175.963 176.117 0.059 0.000 0.994 32 I CA 0.069 61.434 61.300 0.108 0.000 1.191 32 I CB 1.426 39.461 38.000 0.057 0.000 1.343 32 I HN 0.702 nan 8.210 nan 0.000 0.458 33 M N 4.328 123.959 119.600 0.051 0.000 2.755 33 M HA 0.883 5.360 4.480 -0.005 0.000 0.298 33 M C -0.028 176.264 176.300 -0.014 0.000 1.251 33 M CA -0.661 54.639 55.300 -0.000 0.000 0.817 33 M CB 2.648 35.236 32.600 -0.021 0.000 1.760 33 M HN 0.664 nan 8.290 nan 0.000 0.473 34 G N 0.181 108.946 108.800 -0.059 0.000 2.353 34 G HA2 0.283 4.240 3.960 -0.005 0.000 0.308 34 G HA3 0.283 4.240 3.960 -0.005 0.000 0.308 34 G C -3.496 171.391 174.900 -0.022 0.000 1.418 34 G CA -1.145 43.938 45.100 -0.030 0.000 0.966 34 G HN 0.350 nan 8.290 nan 0.000 0.638 35 P HA 0.122 nan 4.420 nan 0.000 0.266 35 P C 0.318 177.664 177.300 0.078 0.000 1.215 35 P CA -0.364 62.808 63.100 0.119 0.000 0.763 35 P CB 0.464 32.325 31.700 0.269 0.000 0.806 36 N N 3.462 122.205 118.700 0.071 0.000 2.232 36 N HA -0.134 4.604 4.740 -0.005 0.000 0.251 36 N C 1.253 176.795 175.510 0.052 0.000 1.242 36 N CA 2.104 55.194 53.050 0.066 0.000 0.837 36 N CB -0.026 38.514 38.487 0.089 0.000 1.079 36 N HN 0.728 nan 8.380 nan 0.000 0.461 37 G N 1.379 110.200 108.800 0.035 0.000 2.176 37 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.253 37 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.253 37 G C 0.761 175.657 174.900 -0.006 0.000 0.979 37 G CA 0.710 45.821 45.100 0.018 0.000 0.641 37 G HN 0.912 nan 8.290 nan 0.000 0.530 38 S N -0.386 115.311 115.700 -0.004 0.000 2.562 38 S HA 0.418 4.885 4.470 -0.005 0.000 0.221 38 S C 2.133 176.722 174.600 -0.019 0.000 0.975 38 S CA 1.291 59.472 58.200 -0.032 0.000 0.918 38 S CB 0.324 63.519 63.200 -0.009 0.000 0.772 38 S HN 2.339 nan 8.310 nan 0.000 0.531 39 G N 2.497 111.298 108.800 0.001 0.000 2.157 39 G HA2 -0.337 3.621 3.960 -0.005 0.000 0.239 39 G HA3 -0.337 3.621 3.960 -0.005 0.000 0.239 39 G C 0.711 175.618 174.900 0.011 0.000 0.982 39 G CA 0.332 45.441 45.100 0.015 0.000 0.650 39 G HN 0.725 nan 8.290 nan 0.000 0.527 40 K N 0.061 120.463 120.400 0.005 0.000 2.280 40 K HA 0.117 4.434 4.320 -0.005 0.000 0.202 40 K C 2.138 178.727 176.600 -0.019 0.000 1.047 40 K CA 1.881 58.164 56.287 -0.006 0.000 0.942 40 K CB -0.182 32.318 32.500 0.001 0.000 0.739 40 K HN 0.239 nan 8.250 nan 0.000 0.457 41 S N 0.845 116.541 115.700 -0.007 0.000 2.425 41 S HA -0.094 4.373 4.470 -0.005 0.000 0.225 41 S C 2.021 176.597 174.600 -0.040 0.000 1.024 41 S CA 1.340 59.525 58.200 -0.024 0.000 0.951 41 S CB -0.106 63.093 63.200 -0.000 0.000 0.796 41 S HN 0.702 nan 8.310 nan 0.000 0.498 42 T N 0.944 115.517 114.554 0.031 0.000 2.995 42 T HA 0.125 4.472 4.350 -0.005 0.000 0.269 42 T C 1.714 176.380 174.700 -0.056 0.000 1.091 42 T CA 0.363 62.511 62.100 0.080 0.000 1.128 42 T CB -0.342 68.719 68.868 0.322 0.000 0.891 42 T HN 0.244 nan 8.240 nan 0.000 0.492 43 L N 1.738 122.932 121.223 -0.049 0.000 2.056 43 L HA -0.047 4.290 4.340 -0.005 0.000 0.207 43 L C 2.732 179.524 176.870 -0.130 0.000 1.078 43 L CA 2.286 57.080 54.840 -0.077 0.000 0.749 43 L CB -0.924 41.097 42.059 -0.064 0.000 0.901 43 L HN 0.612 nan 8.230 nan 0.000 0.433 44 S N -0.346 115.269 115.700 -0.141 0.000 2.387 44 S HA -0.041 4.426 4.470 -0.005 0.000 0.226 44 S C 2.126 176.578 174.600 -0.247 0.000 1.026 44 S CA 0.685 58.783 58.200 -0.170 0.000 0.972 44 S CB -0.301 62.815 63.200 -0.139 0.000 0.814 44 S HN 0.454 nan 8.310 nan 0.000 0.477 45 A N 1.627 124.240 122.820 -0.345 0.000 1.930 45 A HA 0.033 4.350 4.320 -0.005 0.000 0.217 45 A C 2.384 179.648 177.584 -0.533 0.000 1.175 45 A CA 1.909 53.621 52.037 -0.542 0.000 0.627 45 A CB -1.551 16.851 19.000 -0.997 0.000 0.815 45 A HN 0.564 nan 8.150 nan 0.000 0.443 46 T N 0.528 114.820 114.554 -0.438 0.000 2.737 46 T HA -0.068 4.279 4.350 -0.005 0.000 0.265 46 T C 1.804 176.391 174.700 -0.189 0.000 1.038 46 T CA 1.415 63.368 62.100 -0.245 0.000 1.144 46 T CB -0.367 68.437 68.868 -0.108 0.000 0.866 46 T HN 0.357 nan 8.240 nan 0.000 0.434 47 L N 0.585 121.694 121.223 -0.191 0.000 2.083 47 L HA -0.083 4.254 4.340 -0.005 0.000 0.209 47 L C 2.961 179.703 176.870 -0.213 0.000 1.083 47 L CA 1.150 55.877 54.840 -0.188 0.000 0.752 47 L CB -0.581 41.364 42.059 -0.189 0.000 0.899 47 L HN 0.260 nan 8.230 nan 0.000 0.433 48 A N -0.828 121.855 122.820 -0.227 0.000 1.874 48 A HA 0.342 4.660 4.320 -0.005 0.000 0.214 48 A C 1.221 178.688 177.584 -0.194 0.000 1.189 48 A CA 1.376 53.277 52.037 -0.226 0.000 0.615 48 A CB -0.261 18.594 19.000 -0.243 0.000 0.830 48 A HN 0.468 nan 8.150 nan 0.000 0.443 49 G N -1.954 106.733 108.800 -0.189 0.000 2.345 49 G HA2 0.427 4.384 3.960 -0.005 0.000 0.285 49 G HA3 0.427 4.384 3.960 -0.005 0.000 0.285 49 G C -1.389 173.435 174.900 -0.126 0.000 1.297 49 G CA -0.681 44.337 45.100 -0.137 0.000 0.875 49 G HN 0.407 nan 8.290 nan 0.000 0.506 50 R N -0.735 119.729 120.500 -0.060 0.000 2.930 50 R HA 0.803 5.140 4.340 -0.005 0.000 0.257 50 R C -0.314 176.019 176.300 0.055 0.000 1.107 50 R CA -0.692 55.416 56.100 0.014 0.000 0.999 50 R CB 1.979 32.322 30.300 0.072 0.000 1.209 50 R HN 0.596 nan 8.270 nan 0.000 0.486 51 E N -0.527 119.777 120.200 0.174 0.000 2.614 51 E HA 0.105 4.452 4.350 -0.005 0.000 0.201 51 E C -0.247 176.419 176.600 0.110 0.000 0.889 51 E CA 1.075 57.557 56.400 0.137 0.000 1.564 51 E CB 1.243 31.047 29.700 0.174 0.000 1.623 51 E HN 0.861 nan 8.360 nan 0.000 0.898 52 D N -0.723 119.772 120.400 0.160 0.000 3.137 52 D HA 0.061 4.698 4.640 -0.005 0.000 0.308 52 D C -0.914 175.283 176.300 -0.171 0.000 1.531 52 D CA -0.514 53.461 54.000 -0.041 0.000 0.899 52 D CB -0.939 39.783 40.800 -0.131 0.000 1.670 52 D HN 0.088 nan 8.370 nan 0.000 0.425 53 Y N 1.299 121.584 120.300 -0.025 0.000 2.556 53 Y HA 0.416 4.965 4.550 -0.002 0.000 0.352 53 Y C 0.747 176.636 175.900 -0.018 0.000 1.006 53 Y CA -0.375 57.711 58.100 -0.023 0.000 1.277 53 Y CB 0.974 39.416 38.460 -0.032 0.000 1.136 53 Y HN 0.307 nan 8.280 nan 0.000 0.523 54 E N 3.728 123.945 120.200 0.028 0.000 2.052 54 E HA 0.212 4.559 4.350 -0.005 0.000 0.283 54 E C -1.058 175.569 176.600 0.044 0.000 1.071 54 E CA -0.462 55.953 56.400 0.025 0.000 0.851 54 E CB 0.694 30.389 29.700 -0.009 0.000 1.066 54 E HN 0.402 nan 8.360 nan 0.000 0.396 55 V N 5.633 125.577 119.914 0.051 0.000 2.381 55 V HA -0.018 4.099 4.120 -0.005 0.000 0.257 55 V C 1.126 177.247 176.094 0.044 0.000 1.057 55 V CA 0.348 62.680 62.300 0.053 0.000 1.013 55 V CB 0.789 32.638 31.823 0.043 0.000 1.069 55 V HN 0.786 nan 8.190 nan 0.000 0.484 56 T N 3.508 118.096 114.554 0.057 0.000 3.085 56 T HA 0.278 4.625 4.350 -0.005 0.000 0.263 56 T C 0.766 175.479 174.700 0.023 0.000 1.127 56 T CA 1.014 63.134 62.100 0.034 0.000 1.103 56 T CB 0.070 68.957 68.868 0.032 0.000 0.921 56 T HN 0.924 nan 8.240 nan 0.000 0.510 57 G N -1.221 107.620 108.800 0.068 0.000 2.355 57 G HA2 0.517 4.474 3.960 -0.005 0.000 0.296 57 G HA3 0.517 4.474 3.960 -0.005 0.000 0.296 57 G C -0.418 174.549 174.900 0.112 0.000 1.507 57 G CA 0.028 45.163 45.100 0.058 0.000 0.823 57 G HN 0.534 nan 8.290 nan 0.000 0.569 58 G N -1.300 107.549 108.800 0.082 0.000 2.655 58 G HA2 0.529 4.486 3.960 -0.005 0.000 0.680 58 G HA3 0.529 4.486 3.960 -0.005 0.000 0.680 58 G C -0.010 174.914 174.900 0.039 0.000 1.302 58 G CA 0.359 45.503 45.100 0.073 0.000 0.872 58 G HN 2.626 nan 8.290 nan 0.000 0.540 59 T N -3.355 111.214 114.554 0.025 0.000 2.916 59 T HA 0.792 5.139 4.350 -0.005 0.000 0.292 59 T C -0.854 173.848 174.700 0.002 0.000 1.055 59 T CA -0.353 61.755 62.100 0.014 0.000 1.009 59 T CB 2.427 71.302 68.868 0.012 0.000 1.118 59 T HN 1.711 nan 8.240 nan 0.000 0.497 60 V N 1.371 121.287 119.914 0.003 0.000 2.532 60 V HA 0.522 4.639 4.120 -0.005 0.000 0.294 60 V C -0.943 175.164 176.094 0.021 0.000 1.036 60 V CA -0.622 61.676 62.300 -0.002 0.000 0.876 60 V CB 1.481 33.293 31.823 -0.018 0.000 1.012 60 V HN 1.019 nan 8.190 nan 0.000 0.432 61 E N 3.331 123.547 120.200 0.028 0.000 2.171 61 E HA 0.625 4.973 4.350 -0.005 0.000 0.271 61 E C -1.486 175.187 176.600 0.122 0.000 0.916 61 E CA -0.343 56.089 56.400 0.052 0.000 0.774 61 E CB 1.980 31.687 29.700 0.011 0.000 1.128 61 E HN 0.513 nan 8.360 nan 0.000 0.403 62 F N 3.586 123.507 119.950 -0.048 0.000 2.507 62 F HA 0.317 4.842 4.527 -0.005 0.000 0.328 62 F C -0.105 175.674 175.800 -0.035 0.000 1.136 62 F CA -0.756 57.213 58.000 -0.052 0.000 0.930 62 F CB 0.890 39.862 39.000 -0.046 0.000 1.166 62 F HN 0.420 nan 8.300 nan 0.000 0.436 63 K N 4.762 124.818 120.400 -0.574 0.000 3.071 63 K HA -0.256 4.061 4.320 -0.005 0.000 0.262 63 K C 0.938 177.426 176.600 -0.187 0.000 0.977 63 K CA 0.874 56.893 56.287 -0.446 0.000 0.721 63 K CB -1.592 30.569 32.500 -0.565 0.000 1.293 63 K HN 1.310 nan 8.250 nan 0.000 0.475 64 G N -0.453 108.277 108.800 -0.118 0.000 2.396 64 G HA2 -0.393 3.565 3.960 -0.005 0.000 0.242 64 G HA3 -0.393 3.565 3.960 -0.005 0.000 0.242 64 G C 0.284 175.176 174.900 -0.015 0.000 1.069 64 G CA 0.953 46.019 45.100 -0.056 0.000 0.633 64 G HN 0.396 nan 8.290 nan 0.000 0.517 65 K N 0.862 121.266 120.400 0.006 0.000 2.120 65 K HA 0.436 4.753 4.320 -0.005 0.000 0.245 65 K C -0.446 176.194 176.600 0.067 0.000 1.024 65 K CA -0.099 56.215 56.287 0.046 0.000 0.906 65 K CB 0.518 33.065 32.500 0.078 0.000 1.051 65 K HN 0.174 nan 8.250 nan 0.000 0.491 66 D N 1.579 122.014 120.400 0.060 0.000 2.347 66 D HA 0.026 4.663 4.640 -0.005 0.000 0.235 66 D C 0.413 176.748 176.300 0.060 0.000 1.149 66 D CA -0.280 53.750 54.000 0.051 0.000 0.850 66 D CB 0.975 41.795 40.800 0.034 0.000 1.061 66 D HN 0.322 nan 8.370 nan 0.000 0.487 67 L N 4.817 126.075 121.223 0.059 0.000 2.027 67 L HA -0.067 4.270 4.340 -0.005 0.000 0.206 67 L C 2.024 178.891 176.870 -0.004 0.000 1.074 67 L CA 1.452 56.309 54.840 0.028 0.000 0.745 67 L CB -0.282 41.772 42.059 -0.008 0.000 0.898 67 L HN 0.589 nan 8.230 nan 0.000 0.433 68 L N -0.646 120.576 121.223 -0.003 0.000 2.189 68 L HA -0.222 4.115 4.340 -0.005 0.000 0.214 68 L C 2.583 179.452 176.870 -0.000 0.000 1.097 68 L CA 1.034 55.869 54.840 -0.007 0.000 0.764 68 L CB -1.192 40.868 42.059 0.001 0.000 0.900 68 L HN 0.375 nan 8.230 nan 0.000 0.436 69 A N 0.152 122.978 122.820 0.011 0.000 1.968 69 A HA 0.054 4.371 4.320 -0.005 0.000 0.217 69 A C 1.309 178.901 177.584 0.013 0.000 1.169 69 A CA 0.417 52.464 52.037 0.015 0.000 0.638 69 A CB -0.403 18.612 19.000 0.025 0.000 0.812 69 A HN 0.269 nan 8.150 nan 0.000 0.446 70 L N 1.436 122.665 121.223 0.009 0.000 2.426 70 L HA 0.208 4.545 4.340 -0.005 0.000 0.271 70 L C 0.995 177.846 176.870 -0.032 0.000 1.169 70 L CA -0.382 54.457 54.840 -0.002 0.000 0.836 70 L CB 0.829 42.883 42.059 -0.008 0.000 1.112 70 L HN 0.408 nan 8.230 nan 0.000 0.465 71 S N 1.883 117.562 115.700 -0.036 0.000 2.614 71 S HA 0.286 4.753 4.470 -0.005 0.000 0.265 71 S C -1.915 172.634 174.600 -0.086 0.000 1.303 71 S CA -1.165 57.004 58.200 -0.051 0.000 1.000 71 S CB 1.308 64.484 63.200 -0.040 0.000 0.935 71 S HN 0.387 nan 8.310 nan 0.000 0.551 72 P HA -0.203 nan 4.420 nan 0.000 0.213 72 P C 1.629 178.861 177.300 -0.113 0.000 1.170 72 P CA 1.622 64.658 63.100 -0.108 0.000 0.902 72 P CB -0.092 31.549 31.700 -0.099 0.000 0.789 73 E N -0.317 119.818 120.200 -0.107 0.000 2.118 73 E HA -0.225 4.122 4.350 -0.005 0.000 0.195 73 E C 1.400 177.879 176.600 -0.201 0.000 0.992 73 E CA 1.429 57.757 56.400 -0.119 0.000 0.804 73 E CB -1.463 28.173 29.700 -0.107 0.000 0.741 73 E HN 0.315 nan 8.360 nan 0.000 0.458 74 D N 0.778 121.038 120.400 -0.233 0.000 2.269 74 D HA -0.022 4.615 4.640 -0.005 0.000 0.208 74 D C 2.019 178.025 176.300 -0.488 0.000 0.963 74 D CA 0.461 54.187 54.000 -0.457 0.000 0.864 74 D CB -0.093 40.578 40.800 -0.215 0.000 0.936 74 D HN 0.238 nan 8.370 nan 0.000 0.505 75 R N 0.631 120.971 120.500 -0.265 0.000 2.090 75 R HA 0.065 4.402 4.340 -0.005 0.000 0.228 75 R C 2.252 178.429 176.300 -0.204 0.000 1.110 75 R CA 0.902 56.864 56.100 -0.230 0.000 0.973 75 R CB -0.148 30.024 30.300 -0.214 0.000 0.869 75 R HN 0.041 nan 8.270 nan 0.000 0.440 76 A N 1.225 123.961 122.820 -0.140 0.000 1.865 76 A HA -0.134 4.183 4.320 -0.005 0.000 0.217 76 A C 2.437 179.946 177.584 -0.125 0.000 1.191 76 A CA 1.936 53.964 52.037 -0.014 0.000 0.623 76 A CB -1.388 17.650 19.000 0.063 0.000 0.826 76 A HN 0.450 nan 8.150 nan 0.000 0.444 77 G N -0.851 107.750 108.800 -0.331 0.000 2.469 77 G HA2 -0.268 3.690 3.960 -0.005 0.000 0.220 77 G HA3 -0.268 3.690 3.960 -0.005 0.000 0.220 77 G C 1.423 176.244 174.900 -0.133 0.000 1.136 77 G CA 1.403 46.253 45.100 -0.418 0.000 0.759 77 G HN 0.535 nan 8.290 nan 0.000 0.562 78 E N -0.276 119.832 120.200 -0.154 0.000 2.347 78 E HA 0.215 4.563 4.350 -0.005 0.000 0.196 78 E C 1.866 178.698 176.600 0.387 0.000 1.008 78 E CA 0.941 57.475 56.400 0.223 0.000 0.852 78 E CB -0.217 29.626 29.700 0.239 0.000 0.783 78 E HN 0.460 nan 8.360 nan 0.000 0.505 79 G N -0.129 108.788 108.800 0.194 0.000 2.205 79 G HA2 -0.229 3.729 3.960 -0.005 0.000 0.180 79 G HA3 -0.229 3.729 3.960 -0.005 0.000 0.180 79 G C 0.144 175.114 174.900 0.116 0.000 1.004 79 G CA -0.053 45.199 45.100 0.252 0.000 0.670 79 G HN 0.276 nan 8.290 nan 0.000 0.496 80 I N 1.189 121.634 120.570 -0.208 0.000 2.330 80 I HA 0.768 4.935 4.170 -0.005 0.000 0.289 80 I C -0.916 175.152 176.117 -0.082 0.000 1.001 80 I CA -1.394 59.694 61.300 -0.353 0.000 1.193 80 I CB 0.561 38.051 38.000 -0.851 0.000 1.345 80 I HN 0.042 nan 8.210 nan 0.000 0.461 81 F N 8.708 128.559 119.950 -0.164 0.000 2.578 81 F HA 0.609 5.134 4.527 -0.004 0.000 0.311 81 F C -1.289 174.469 175.800 -0.069 0.000 1.094 81 F CA -0.809 57.133 58.000 -0.096 0.000 0.923 81 F CB 1.977 40.952 39.000 -0.041 0.000 1.230 81 F HN 0.376 nan 8.300 nan 0.000 0.450 82 M N 5.250 124.161 119.600 -1.149 0.000 2.259 82 M HA 0.708 5.185 4.480 -0.005 0.000 0.304 82 M C -0.893 174.655 176.300 -1.254 0.000 1.019 82 M CA -0.709 54.065 55.300 -0.878 0.000 0.922 82 M CB 1.685 34.007 32.600 -0.463 0.000 1.600 82 M HN 0.867 nan 8.290 nan 0.000 0.433 83 A N 4.024 126.359 122.820 -0.808 0.000 2.555 83 A HA 0.345 4.662 4.320 -0.005 0.000 0.233 83 A C -0.690 176.676 177.584 -0.364 0.000 1.060 83 A CA 0.299 52.017 52.037 -0.532 0.000 0.759 83 A CB -0.342 18.485 19.000 -0.288 0.000 0.995 83 A HN 0.771 nan 8.150 nan 0.000 0.506 84 F N -0.724 119.100 119.950 -0.209 0.000 2.556 84 F HA 0.722 5.247 4.527 -0.005 0.000 0.327 84 F C -0.136 175.503 175.800 -0.268 0.000 1.059 84 F CA -1.344 56.528 58.000 -0.214 0.000 0.953 84 F CB 1.158 40.061 39.000 -0.163 0.000 1.227 84 F HN 0.485 nan 8.300 nan 0.000 0.478 85 Q N 1.099 120.892 119.800 -0.013 0.000 2.259 85 Q HA 0.342 4.679 4.340 -0.005 0.000 0.246 85 Q C -1.394 174.602 176.000 -0.008 0.000 0.920 85 Q CA -0.371 55.387 55.803 -0.076 0.000 0.895 85 Q CB 1.007 29.737 28.738 -0.014 0.000 1.220 85 Q HN 0.655 nan 8.270 nan 0.000 0.439 86 Y N 2.138 122.521 120.300 0.137 0.000 2.326 86 Y HA 0.216 4.764 4.550 -0.004 0.000 0.333 86 Y C -1.406 174.488 175.900 -0.010 0.000 1.240 86 Y CA -1.444 56.730 58.100 0.124 0.000 1.365 86 Y CB 0.124 38.675 38.460 0.151 0.000 1.289 86 Y HN 0.555 nan 8.280 nan 0.000 0.548 87 P HA 0.062 nan 4.420 nan 0.000 0.272 87 P C -0.645 176.651 177.300 -0.007 0.000 1.240 87 P CA -0.413 62.607 63.100 -0.134 0.000 0.791 87 P CB 0.689 32.102 31.700 -0.480 0.000 0.978 88 V N -1.639 118.271 119.914 -0.006 0.000 2.953 88 V HA -0.011 4.107 4.120 -0.005 0.000 0.304 88 V C 0.295 176.434 176.094 0.076 0.000 1.138 88 V CA -0.285 62.037 62.300 0.036 0.000 1.266 88 V CB -0.824 31.013 31.823 0.023 0.000 0.923 88 V HN 0.380 nan 8.190 nan 0.000 0.505 89 E N 4.378 124.626 120.200 0.079 0.000 2.376 89 E HA 0.496 4.843 4.350 -0.005 0.000 0.266 89 E C 0.056 176.709 176.600 0.088 0.000 1.009 89 E CA 0.393 56.849 56.400 0.093 0.000 0.902 89 E CB 0.453 30.192 29.700 0.066 0.000 0.972 89 E HN 0.831 nan 8.360 nan 0.000 0.439 90 I N -0.397 120.239 120.570 0.108 0.000 2.533 90 I HA 0.512 4.679 4.170 -0.005 0.000 0.290 90 I C -2.427 173.720 176.117 0.050 0.000 1.056 90 I CA -2.838 58.512 61.300 0.084 0.000 1.057 90 I CB 2.196 40.270 38.000 0.123 0.000 1.240 90 I HN 0.266 nan 8.210 nan 0.000 0.423 91 P HA -0.014 nan 4.420 nan 0.000 0.261 91 P C 0.900 178.188 177.300 -0.019 0.000 1.165 91 P CA 1.117 64.219 63.100 0.003 0.000 0.759 91 P CB 0.583 32.282 31.700 -0.001 0.000 0.772 92 G N 1.571 110.355 108.800 -0.026 0.000 2.187 92 G HA2 -0.205 3.753 3.960 -0.005 0.000 0.261 92 G HA3 -0.205 3.753 3.960 -0.005 0.000 0.261 92 G C -0.066 174.783 174.900 -0.085 0.000 1.000 92 G CA 0.161 45.230 45.100 -0.051 0.000 0.718 92 G HN 0.608 nan 8.290 nan 0.000 0.519 93 V N 1.089 120.965 119.914 -0.064 0.000 2.447 93 V HA 0.640 4.757 4.120 -0.005 0.000 0.292 93 V C 0.543 176.624 176.094 -0.022 0.000 1.021 93 V CA -0.303 61.934 62.300 -0.105 0.000 0.850 93 V CB 1.570 33.310 31.823 -0.137 0.000 1.005 93 V HN 0.874 nan 8.190 nan 0.000 0.426 94 S N 3.445 119.121 115.700 -0.040 0.000 2.652 94 S HA 0.317 4.784 4.470 -0.005 0.000 0.270 94 S C 0.930 175.527 174.600 -0.005 0.000 1.243 94 S CA -0.589 57.604 58.200 -0.011 0.000 0.999 94 S CB 0.996 64.179 63.200 -0.027 0.000 0.973 94 S HN 0.586 nan 8.310 nan 0.000 0.544 95 N N 0.942 119.621 118.700 -0.035 0.000 2.348 95 N HA -0.155 4.582 4.740 -0.005 0.000 0.185 95 N C 1.639 177.098 175.510 -0.085 0.000 1.019 95 N CA 1.067 54.054 53.050 -0.103 0.000 0.880 95 N CB -0.550 37.487 38.487 -0.751 0.000 0.965 95 N HN 0.836 nan 8.380 nan 0.000 0.437 96 Q N -0.293 119.471 119.800 -0.060 0.000 2.234 96 Q HA -0.172 4.165 4.340 -0.005 0.000 0.206 96 Q C 1.708 177.645 176.000 -0.104 0.000 0.980 96 Q CA 0.961 56.776 55.803 0.019 0.000 0.869 96 Q CB -0.167 28.617 28.738 0.076 0.000 0.912 96 Q HN 0.335 nan 8.270 nan 0.000 0.436 97 F N 0.170 119.926 119.950 -0.324 0.000 2.186 97 F HA -0.158 4.366 4.527 -0.005 0.000 0.299 97 F C 1.147 176.626 175.800 -0.535 0.000 1.090 97 F CA 1.197 58.890 58.000 -0.512 0.000 1.307 97 F CB -0.311 38.283 39.000 -0.677 0.000 1.019 97 F HN 0.064 nan 8.300 nan 0.000 0.489 98 F N -0.465 119.318 119.950 -0.278 0.000 2.187 98 F HA -0.042 4.483 4.527 -0.004 0.000 0.295 98 F C 2.175 177.900 175.800 -0.125 0.000 1.091 98 F CA 0.745 58.590 58.000 -0.258 0.000 1.308 98 F CB -1.390 37.662 39.000 0.087 0.000 1.030 98 F HN 0.001 nan 8.300 nan 0.000 0.487 99 L N 0.641 122.016 121.223 0.253 0.000 2.043 99 L HA -0.245 4.093 4.340 -0.005 0.000 0.212 99 L C 2.399 179.194 176.870 -0.125 0.000 1.075 99 L CA 1.884 56.902 54.840 0.296 0.000 0.752 99 L CB -1.200 41.116 42.059 0.429 0.000 0.891 99 L HN 0.306 nan 8.230 nan 0.000 0.432 100 Q N -1.162 118.200 119.800 -0.731 0.000 2.124 100 Q HA -0.217 4.121 4.340 -0.005 0.000 0.202 100 Q C 1.989 177.615 176.000 -0.623 0.000 0.977 100 Q CA 2.546 57.537 55.803 -1.354 0.000 0.850 100 Q CB -0.107 27.733 28.738 -1.497 0.000 0.901 100 Q HN 0.777 nan 8.270 nan 0.000 0.429 101 T N -2.047 112.174 114.554 -0.556 0.000 2.812 101 T HA 0.029 4.376 4.350 -0.005 0.000 0.264 101 T C 1.902 176.472 174.700 -0.216 0.000 1.042 101 T CA 1.045 62.908 62.100 -0.395 0.000 1.140 101 T CB -0.398 68.195 68.868 -0.458 0.000 0.870 101 T HN 0.322 nan 8.240 nan 0.000 0.445 102 A N 2.204 124.922 122.820 -0.171 0.000 1.877 102 A HA 0.130 4.447 4.320 -0.005 0.000 0.216 102 A C 2.438 179.981 177.584 -0.067 0.000 1.186 102 A CA 1.413 53.376 52.037 -0.123 0.000 0.620 102 A CB -0.973 17.966 19.000 -0.102 0.000 0.822 102 A HN 0.492 nan 8.150 nan 0.000 0.443 103 L N 0.365 121.577 121.223 -0.017 0.000 2.042 103 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 103 L C 1.729 178.614 176.870 0.025 0.000 1.076 103 L CA 2.585 57.456 54.840 0.051 0.000 0.749 103 L CB -1.302 40.903 42.059 0.243 0.000 0.893 103 L HN 0.515 nan 8.230 nan 0.000 0.432 104 N N -0.383 118.307 118.700 -0.016 0.000 2.331 104 N HA -0.069 4.669 4.740 -0.005 0.000 0.180 104 N C 1.858 177.365 175.510 -0.005 0.000 1.019 104 N CA 0.969 54.014 53.050 -0.008 0.000 0.881 104 N CB -0.007 38.454 38.487 -0.043 0.000 0.972 104 N HN 0.464 nan 8.380 nan 0.000 0.435 105 A N 0.333 123.137 122.820 -0.027 0.000 1.929 105 A HA -0.031 4.286 4.320 -0.005 0.000 0.216 105 A C 2.263 179.867 177.584 0.033 0.000 1.176 105 A CA 0.922 52.954 52.037 -0.009 0.000 0.628 105 A CB -0.391 18.579 19.000 -0.050 0.000 0.816 105 A HN 0.086 nan 8.150 nan 0.000 0.444 106 V N -0.243 119.679 119.914 0.012 0.000 2.407 106 V HA -0.175 3.942 4.120 -0.005 0.000 0.245 106 V C 2.580 178.731 176.094 0.095 0.000 1.041 106 V CA 1.876 64.196 62.300 0.034 0.000 1.040 106 V CB -0.724 31.082 31.823 -0.029 0.000 0.671 106 V HN 0.497 nan 8.190 nan 0.000 0.455 107 R N -0.135 120.402 120.500 0.062 0.000 2.091 107 R HA -0.147 4.190 4.340 -0.005 0.000 0.238 107 R C 2.600 178.942 176.300 0.070 0.000 1.136 107 R CA 1.755 57.893 56.100 0.063 0.000 0.959 107 R CB -0.479 29.852 30.300 0.051 0.000 0.856 107 R HN 0.398 nan 8.270 nan 0.000 0.437 108 S N -0.180 115.561 115.700 0.070 0.000 2.382 108 S HA -0.165 4.302 4.470 -0.005 0.000 0.228 108 S C 1.534 176.179 174.600 0.074 0.000 1.027 108 S CA 1.014 59.248 58.200 0.058 0.000 0.991 108 S CB -0.257 62.973 63.200 0.051 0.000 0.823 108 S HN 0.372 nan 8.310 nan 0.000 0.469 109 Y N 1.896 122.195 120.300 -0.001 0.000 2.200 109 Y HA -0.004 4.543 4.550 -0.005 0.000 0.290 109 Y C 1.980 177.885 175.900 0.008 0.000 1.137 109 Y CA 1.388 59.490 58.100 0.004 0.000 1.163 109 Y CB 0.009 38.472 38.460 0.005 0.000 0.988 109 Y HN 0.033 nan 8.280 nan 0.000 0.518 110 R N -0.056 120.548 120.500 0.174 0.000 2.325 110 R HA 0.150 4.487 4.340 -0.005 0.000 0.214 110 R C 1.358 177.667 176.300 0.015 0.000 0.961 110 R CA 0.651 56.808 56.100 0.095 0.000 1.086 110 R CB -0.406 29.967 30.300 0.121 0.000 1.037 110 R HN 0.530 nan 8.270 nan 0.000 0.493 111 G N 0.563 109.353 108.800 -0.016 0.000 2.166 111 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.260 111 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.260 111 G C 0.024 174.924 174.900 -0.000 0.000 0.986 111 G CA 0.420 45.506 45.100 -0.023 0.000 0.683 111 G HN 0.415 nan 8.290 nan 0.000 0.527 112 Q N -0.529 119.281 119.800 0.017 0.000 2.237 112 Q HA 0.577 4.914 4.340 -0.005 0.000 0.219 112 Q C 0.153 176.167 176.000 0.023 0.000 0.999 112 Q CA -0.656 55.160 55.803 0.021 0.000 0.959 112 Q CB 0.686 29.441 28.738 0.029 0.000 1.173 112 Q HN 0.279 nan 8.270 nan 0.000 0.527 113 E N 1.023 121.238 120.200 0.025 0.000 2.283 113 E HA 0.095 4.442 4.350 -0.005 0.000 0.278 113 E C -0.837 175.787 176.600 0.039 0.000 1.027 113 E CA -0.301 56.116 56.400 0.029 0.000 0.843 113 E CB 0.759 30.475 29.700 0.028 0.000 1.062 113 E HN 0.566 nan 8.360 nan 0.000 0.401 114 T N 1.776 116.353 114.554 0.038 0.000 2.680 114 T HA 0.341 4.688 4.350 -0.005 0.000 0.314 114 T C 0.448 175.185 174.700 0.061 0.000 1.045 114 T CA -0.484 61.642 62.100 0.044 0.000 1.025 114 T CB 0.267 69.154 68.868 0.031 0.000 1.000 114 T HN 0.415 nan 8.240 nan 0.000 0.535 115 L N 1.209 122.479 121.223 0.078 0.000 2.401 115 L HA 0.463 4.800 4.340 -0.005 0.000 0.266 115 L C -0.271 176.660 176.870 0.102 0.000 0.991 115 L CA -1.346 53.559 54.840 0.109 0.000 0.818 115 L CB 2.005 44.163 42.059 0.165 0.000 1.321 115 L HN 0.847 nan 8.230 nan 0.000 0.413 116 D N 0.927 121.398 120.400 0.117 0.000 2.383 116 D HA 0.074 4.711 4.640 -0.005 0.000 0.248 116 D C 1.021 177.360 176.300 0.065 0.000 1.170 116 D CA -0.708 53.348 54.000 0.094 0.000 0.977 116 D CB 0.672 41.573 40.800 0.170 0.000 1.120 116 D HN 0.589 nan 8.370 nan 0.000 0.481 117 R N -0.533 119.904 120.500 -0.105 0.000 2.303 117 R HA -0.129 4.208 4.340 -0.005 0.000 0.225 117 R C 0.967 177.131 176.300 -0.226 0.000 1.114 117 R CA 1.199 57.175 56.100 -0.207 0.000 1.007 117 R CB -0.599 29.461 30.300 -0.400 0.000 0.861 117 R HN 0.361 nan 8.270 nan 0.000 0.471 118 F N 1.248 121.258 119.950 0.100 0.000 2.274 118 F HA 0.115 4.639 4.527 -0.004 0.000 0.288 118 F C 2.037 177.882 175.800 0.075 0.000 1.069 118 F CA 0.630 58.675 58.000 0.075 0.000 1.343 118 F CB -0.289 38.739 39.000 0.046 0.000 1.089 118 F HN -0.089 nan 8.300 nan 0.000 0.517 119 D N 0.093 120.650 120.400 0.261 0.000 2.117 119 D HA -0.198 4.439 4.640 -0.005 0.000 0.197 119 D C 2.096 178.468 176.300 0.120 0.000 0.987 119 D CA 1.234 55.331 54.000 0.161 0.000 0.829 119 D CB -0.660 40.225 40.800 0.142 0.000 0.961 119 D HN 0.216 nan 8.370 nan 0.000 0.460 120 F N 1.710 121.680 119.950 0.034 0.000 2.075 120 F HA -0.187 4.337 4.527 -0.005 0.000 0.297 120 F C 2.569 178.377 175.800 0.014 0.000 1.113 120 F CA 1.573 59.580 58.000 0.011 0.000 1.218 120 F CB -0.312 38.681 39.000 -0.013 0.000 0.984 120 F HN -0.150 nan 8.300 nan 0.000 0.472 121 Q N 0.124 119.996 119.800 0.119 0.000 2.112 121 Q HA -0.267 4.070 4.340 -0.005 0.000 0.206 121 Q C 1.762 177.707 176.000 -0.090 0.000 0.987 121 Q CA 2.210 58.030 55.803 0.028 0.000 0.858 121 Q CB -0.239 28.565 28.738 0.110 0.000 0.905 121 Q HN 0.457 nan 8.270 nan 0.000 0.420 122 D N 0.351 120.724 120.400 -0.046 0.000 2.084 122 D HA -0.188 4.449 4.640 -0.005 0.000 0.194 122 D C 1.874 178.101 176.300 -0.121 0.000 0.990 122 D CA 0.984 54.954 54.000 -0.049 0.000 0.826 122 D CB -0.429 40.369 40.800 -0.003 0.000 0.971 122 D HN 0.303 nan 8.370 nan 0.000 0.453 123 L N 0.061 121.171 121.223 -0.188 0.000 2.042 123 L HA -0.153 4.184 4.340 -0.005 0.000 0.210 123 L C 2.273 178.965 176.870 -0.296 0.000 1.076 123 L CA 1.307 56.012 54.840 -0.226 0.000 0.749 123 L CB -0.137 41.773 42.059 -0.248 0.000 0.893 123 L HN 0.027 nan 8.230 nan 0.000 0.432 124 M N -0.574 118.735 119.600 -0.485 0.000 2.156 124 M HA -0.215 4.262 4.480 -0.005 0.000 0.264 124 M C 1.929 178.126 176.300 -0.171 0.000 1.067 124 M CA 1.798 56.866 55.300 -0.387 0.000 1.131 124 M CB -0.126 32.170 32.600 -0.506 0.000 1.368 124 M HN 0.279 nan 8.290 nan 0.000 0.416 125 E N 0.089 120.208 120.200 -0.135 0.000 2.268 125 E HA -0.224 4.123 4.350 -0.005 0.000 0.195 125 E C 1.807 178.374 176.600 -0.054 0.000 0.995 125 E CA 1.195 57.556 56.400 -0.065 0.000 0.836 125 E CB -0.053 29.623 29.700 -0.040 0.000 0.763 125 E HN 0.622 nan 8.360 nan 0.000 0.491 126 E N 0.829 120.987 120.200 -0.071 0.000 2.028 126 E HA -0.185 4.162 4.350 -0.005 0.000 0.190 126 E C 1.687 178.262 176.600 -0.042 0.000 0.984 126 E CA 0.793 57.163 56.400 -0.050 0.000 0.800 126 E CB 0.272 29.938 29.700 -0.056 0.000 0.758 126 E HN -0.017 nan 8.360 nan 0.000 0.448 127 K N 0.785 121.152 120.400 -0.055 0.000 1.991 127 K HA -0.146 4.171 4.320 -0.005 0.000 0.212 127 K C 2.262 178.850 176.600 -0.019 0.000 1.049 127 K CA 1.116 57.382 56.287 -0.034 0.000 0.932 127 K CB -0.786 31.689 32.500 -0.042 0.000 0.717 127 K HN 0.297 nan 8.250 nan 0.000 0.441 128 I N 1.354 121.911 120.570 -0.023 0.000 2.399 128 I HA -0.308 3.859 4.170 -0.005 0.000 0.254 128 I C 2.384 178.496 176.117 -0.008 0.000 1.146 128 I CA 1.213 62.508 61.300 -0.009 0.000 1.412 128 I CB -0.334 37.660 38.000 -0.010 0.000 1.076 128 I HN 0.118 nan 8.210 nan 0.000 0.432 129 A N 0.464 123.277 122.820 -0.012 0.000 1.897 129 A HA -0.093 4.224 4.320 -0.005 0.000 0.215 129 A C 2.263 179.845 177.584 -0.003 0.000 1.181 129 A CA 0.872 52.904 52.037 -0.008 0.000 0.620 129 A CB -0.479 18.514 19.000 -0.011 0.000 0.821 129 A HN 0.258 nan 8.150 nan 0.000 0.443 130 L N -0.268 120.953 121.223 -0.003 0.000 1.994 130 L HA -0.098 4.239 4.340 -0.005 0.000 0.208 130 L C 2.026 178.900 176.870 0.007 0.000 1.071 130 L CA 1.478 56.320 54.840 0.003 0.000 0.745 130 L CB -0.920 41.142 42.059 0.005 0.000 0.892 130 L HN 0.286 nan 8.230 nan 0.000 0.431 131 L N 0.122 121.350 121.223 0.008 0.000 2.650 131 L HA -0.035 4.302 4.340 -0.005 0.000 0.235 131 L C 0.931 177.805 176.870 0.006 0.000 1.149 131 L CA 0.379 55.225 54.840 0.010 0.000 0.887 131 L CB -1.136 40.931 42.059 0.014 0.000 1.021 131 L HN 0.325 nan 8.230 nan 0.000 0.441 132 K N 1.339 121.741 120.400 0.003 0.000 3.834 132 K HA -0.218 4.099 4.320 -0.005 0.000 0.276 132 K C -0.052 176.548 176.600 0.001 0.000 0.850 132 K CA 0.816 57.104 56.287 0.001 0.000 0.704 132 K CB -0.845 31.657 32.500 0.002 0.000 1.644 132 K HN 0.347 nan 8.250 nan 0.000 0.440 133 M N 0.631 120.232 119.600 0.001 0.000 2.762 133 M HA 0.342 4.819 4.480 -0.005 0.000 0.306 133 M C -1.985 174.312 176.300 -0.005 0.000 1.223 133 M CA -2.255 53.045 55.300 0.000 0.000 0.896 133 M CB 0.895 33.499 32.600 0.007 0.000 1.684 133 M HN -0.106 nan 8.290 nan 0.000 0.491 134 P HA -0.017 nan 4.420 nan 0.000 0.257 134 P C -0.212 177.082 177.300 -0.010 0.000 1.189 134 P CA 0.526 63.617 63.100 -0.016 0.000 0.780 134 P CB 0.137 31.822 31.700 -0.026 0.000 0.772 135 E N 2.196 122.390 120.200 -0.010 0.000 2.284 135 E HA -0.221 4.126 4.350 -0.005 0.000 0.200 135 E C 0.540 177.138 176.600 -0.004 0.000 1.008 135 E CA 1.266 57.663 56.400 -0.006 0.000 0.829 135 E CB -0.139 29.558 29.700 -0.006 0.000 0.744 135 E HN 0.635 nan 8.360 nan 0.000 0.491 136 D N 0.279 120.674 120.400 -0.009 0.000 2.894 136 D HA -0.004 4.633 4.640 -0.005 0.000 0.273 136 D C 1.173 177.466 176.300 -0.011 0.000 1.328 136 D CA -0.261 53.734 54.000 -0.009 0.000 0.845 136 D CB 0.201 40.993 40.800 -0.013 0.000 1.072 136 D HN 0.044 nan 8.370 nan 0.000 0.484 137 L N 0.021 121.240 121.223 -0.005 0.000 2.191 137 L HA -0.103 4.235 4.340 -0.005 0.000 0.212 137 L C 1.552 178.415 176.870 -0.012 0.000 1.103 137 L CA 1.354 56.193 54.840 -0.001 0.000 0.769 137 L CB -0.125 41.943 42.059 0.015 0.000 0.908 137 L HN 0.137 nan 8.230 nan 0.000 0.438 138 L N -1.107 120.100 121.223 -0.027 0.000 2.418 138 L HA 0.076 4.413 4.340 -0.005 0.000 0.218 138 L C 2.067 178.896 176.870 -0.068 0.000 1.125 138 L CA 1.551 56.344 54.840 -0.078 0.000 0.835 138 L CB -1.820 40.191 42.059 -0.080 0.000 0.953 138 L HN 0.564 nan 8.230 nan 0.000 0.454 139 T N -3.214 111.319 114.554 -0.034 0.000 2.959 139 T HA 0.123 4.470 4.350 -0.005 0.000 0.254 139 T C 1.021 175.713 174.700 -0.013 0.000 1.003 139 T CA -0.531 61.556 62.100 -0.022 0.000 0.950 139 T CB 0.365 69.224 68.868 -0.016 0.000 1.090 139 T HN 0.279 nan 8.240 nan 0.000 0.503 140 R N 1.227 121.719 120.500 -0.015 0.000 2.574 140 R HA 0.725 5.062 4.340 -0.005 0.000 0.266 140 R C -0.914 175.383 176.300 -0.006 0.000 1.157 140 R CA -0.557 55.534 56.100 -0.015 0.000 1.187 140 R CB 0.402 30.686 30.300 -0.026 0.000 1.179 140 R HN 0.019 nan 8.270 nan 0.000 0.600 141 S N -0.245 115.450 115.700 -0.008 0.000 2.541 141 S HA 0.441 4.909 4.470 -0.005 0.000 0.280 141 S C -0.953 173.646 174.600 -0.001 0.000 1.112 141 S CA -0.818 57.387 58.200 0.007 0.000 0.925 141 S CB 1.994 65.203 63.200 0.016 0.000 1.067 141 S HN 0.599 nan 8.310 nan 0.000 0.479 142 V N 0.702 120.633 119.914 0.028 0.000 2.715 142 V HA 0.669 4.786 4.120 -0.005 0.000 0.310 142 V C -0.166 176.010 176.094 0.137 0.000 1.054 142 V CA -1.136 61.191 62.300 0.044 0.000 0.928 142 V CB 1.371 33.234 31.823 0.068 0.000 1.007 142 V HN 0.775 nan 8.190 nan 0.000 0.437 143 N N 1.772 120.600 118.700 0.214 0.000 2.305 143 N HA 0.040 4.777 4.740 -0.005 0.000 0.232 143 N C 1.422 177.054 175.510 0.204 0.000 1.274 143 N CA 0.319 53.504 53.050 0.225 0.000 0.870 143 N CB 1.211 39.879 38.487 0.301 0.000 1.105 143 N HN 0.674 nan 8.380 nan 0.000 0.436 144 V N 0.884 120.862 119.914 0.106 0.000 2.546 144 V HA -0.189 3.928 4.120 -0.005 0.000 0.254 144 V C 2.149 178.250 176.094 0.012 0.000 1.076 144 V CA 2.183 64.518 62.300 0.058 0.000 1.087 144 V CB -1.011 30.831 31.823 0.032 0.000 0.674 144 V HN 0.873 nan 8.190 nan 0.000 0.470 145 G N -1.618 107.160 108.800 -0.036 0.000 2.679 145 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.212 145 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.212 145 G C 1.117 175.756 174.900 -0.435 0.000 1.137 145 G CA 0.167 45.126 45.100 -0.234 0.000 0.787 145 G HN 0.555 nan 8.290 nan 0.000 0.534 146 F N 1.268 121.222 119.950 0.006 0.000 2.678 146 F HA 0.225 4.749 4.527 -0.005 0.000 0.305 146 F C 1.526 177.329 175.800 0.005 0.000 1.090 146 F CA -0.435 57.568 58.000 0.004 0.000 1.272 146 F CB 0.487 39.490 39.000 0.005 0.000 1.060 146 F HN 0.007 nan 8.300 nan 0.000 0.576 147 S N -0.296 115.475 115.700 0.119 0.000 2.564 147 S HA 0.564 5.031 4.470 -0.005 0.000 0.278 147 S C 1.047 175.673 174.600 0.045 0.000 1.333 147 S CA 0.161 58.410 58.200 0.081 0.000 1.048 147 S CB 1.230 64.463 63.200 0.056 0.000 0.900 147 S HN 0.632 nan 8.310 nan 0.000 0.505 148 G N 2.785 111.609 108.800 0.040 0.000 3.349 148 G HA2 -0.207 3.751 3.960 -0.005 0.000 0.202 148 G HA3 -0.207 3.751 3.960 -0.005 0.000 0.202 148 G C 1.074 175.987 174.900 0.022 0.000 1.588 148 G CA 0.215 45.325 45.100 0.018 0.000 1.198 148 G HN 1.444 nan 8.290 nan 0.000 0.588 149 G N 0.664 109.487 108.800 0.039 0.000 2.422 149 G HA2 0.091 4.049 3.960 -0.005 0.000 0.218 149 G HA3 0.091 4.049 3.960 -0.005 0.000 0.218 149 G C 1.338 176.272 174.900 0.055 0.000 1.146 149 G CA 1.999 47.126 45.100 0.045 0.000 0.769 149 G HN 0.687 nan 8.290 nan 0.000 0.547 150 E N 0.322 120.570 120.200 0.080 0.000 2.106 150 E HA -0.040 4.308 4.350 -0.005 0.000 0.192 150 E C 2.437 179.069 176.600 0.054 0.000 0.984 150 E CA 0.811 57.254 56.400 0.071 0.000 0.806 150 E CB -0.068 29.684 29.700 0.086 0.000 0.750 150 E HN 0.130 nan 8.360 nan 0.000 0.458 151 K N 0.477 120.903 120.400 0.043 0.000 2.026 151 K HA -0.118 4.200 4.320 -0.005 0.000 0.208 151 K C 1.846 178.449 176.600 0.005 0.000 1.048 151 K CA 1.080 57.383 56.287 0.026 0.000 0.929 151 K CB -0.065 32.440 32.500 0.009 0.000 0.713 151 K HN 0.008 nan 8.250 nan 0.000 0.439 152 K N 0.531 120.930 120.400 -0.001 0.000 2.097 152 K HA -0.153 4.164 4.320 -0.005 0.000 0.206 152 K C 2.207 178.806 176.600 -0.002 0.000 1.049 152 K CA 1.008 57.286 56.287 -0.014 0.000 0.933 152 K CB -0.287 32.199 32.500 -0.022 0.000 0.717 152 K HN 0.090 nan 8.250 nan 0.000 0.442 153 R N 1.307 121.816 120.500 0.015 0.000 2.073 153 R HA -0.091 4.246 4.340 -0.005 0.000 0.234 153 R C 1.905 178.227 176.300 0.035 0.000 1.134 153 R CA 1.943 58.057 56.100 0.023 0.000 0.952 153 R CB -0.230 30.088 30.300 0.031 0.000 0.850 153 R HN 0.292 nan 8.270 nan 0.000 0.433 154 N N -0.071 118.660 118.700 0.051 0.000 2.120 154 N HA -0.136 4.601 4.740 -0.005 0.000 0.188 154 N C 1.064 176.590 175.510 0.026 0.000 1.024 154 N CA 1.542 54.644 53.050 0.088 0.000 0.852 154 N CB -0.063 38.528 38.487 0.172 0.000 1.003 154 N HN 0.236 nan 8.380 nan 0.000 0.424 155 D N 0.710 121.093 120.400 -0.028 0.000 2.078 155 D HA -0.118 4.520 4.640 -0.005 0.000 0.193 155 D C 1.853 178.165 176.300 0.020 0.000 0.990 155 D CA 0.792 54.756 54.000 -0.060 0.000 0.827 155 D CB -0.504 40.253 40.800 -0.070 0.000 0.975 155 D HN 0.113 nan 8.370 nan 0.000 0.451 156 I N 0.511 121.097 120.570 0.027 0.000 2.185 156 I HA -0.238 3.929 4.170 -0.005 0.000 0.246 156 I C 2.286 178.441 176.117 0.064 0.000 1.088 156 I CA 0.729 62.060 61.300 0.052 0.000 1.347 156 I CB -0.456 37.561 38.000 0.029 0.000 1.041 156 I HN 0.020 nan 8.210 nan 0.000 0.415 157 L N 0.008 121.263 121.223 0.052 0.000 2.046 157 L HA -0.245 4.093 4.340 -0.005 0.000 0.208 157 L C 2.458 179.366 176.870 0.063 0.000 1.077 157 L CA 1.804 56.679 54.840 0.058 0.000 0.747 157 L CB -0.719 41.382 42.059 0.071 0.000 0.896 157 L HN 0.333 nan 8.230 nan 0.000 0.432 158 Q N -1.324 118.511 119.800 0.059 0.000 2.124 158 Q HA -0.216 4.121 4.340 -0.005 0.000 0.202 158 Q C 2.135 178.139 176.000 0.007 0.000 0.977 158 Q CA 1.957 57.783 55.803 0.039 0.000 0.850 158 Q CB -0.247 28.479 28.738 -0.020 0.000 0.901 158 Q HN 0.579 nan 8.270 nan 0.000 0.429 159 M N -0.048 119.618 119.600 0.110 0.000 2.086 159 M HA -0.122 4.356 4.480 -0.005 0.000 0.261 159 M C 2.432 178.758 176.300 0.043 0.000 1.067 159 M CA 1.431 56.803 55.300 0.120 0.000 1.116 159 M CB -0.627 32.099 32.600 0.210 0.000 1.348 159 M HN 0.220 nan 8.290 nan 0.000 0.407 160 A N 0.517 123.368 122.820 0.051 0.000 1.858 160 A HA -0.096 4.221 4.320 -0.005 0.000 0.216 160 A C 2.361 179.943 177.584 -0.003 0.000 1.190 160 A CA 1.896 53.952 52.037 0.030 0.000 0.617 160 A CB -1.057 17.961 19.000 0.030 0.000 0.827 160 A HN 0.294 nan 8.150 nan 0.000 0.443 161 V N 0.083 119.993 119.914 -0.007 0.000 2.307 161 V HA -0.205 3.912 4.120 -0.005 0.000 0.245 161 V C 2.422 178.498 176.094 -0.029 0.000 1.045 161 V CA 1.893 64.186 62.300 -0.013 0.000 1.024 161 V CB -0.688 31.164 31.823 0.048 0.000 0.651 161 V HN 0.558 nan 8.190 nan 0.000 0.449 162 L N 0.813 121.975 121.223 -0.103 0.000 2.478 162 L HA 0.031 4.368 4.340 -0.005 0.000 0.223 162 L C 0.994 177.785 176.870 -0.132 0.000 1.140 162 L CA 0.407 55.142 54.840 -0.176 0.000 0.842 162 L CB -0.819 40.960 42.059 -0.467 0.000 0.953 162 L HN 0.613 nan 8.230 nan 0.000 0.452 163 E N -0.894 119.256 120.200 -0.084 0.000 2.202 163 E HA -0.201 4.146 4.350 -0.005 0.000 0.169 163 E C -2.262 174.319 176.600 -0.031 0.000 1.536 163 E CA -0.264 56.113 56.400 -0.038 0.000 0.664 163 E CB -1.930 27.760 29.700 -0.017 0.000 1.064 163 E HN 0.278 nan 8.360 nan 0.000 0.327 164 P HA 0.177 nan 4.420 nan 0.000 0.282 164 P C 0.605 177.913 177.300 0.014 0.000 1.249 164 P CA -0.459 62.654 63.100 0.021 0.000 0.806 164 P CB 0.859 32.609 31.700 0.084 0.000 0.984 165 E N 0.331 120.574 120.200 0.073 0.000 2.106 165 E HA -0.085 4.262 4.350 -0.005 0.000 0.192 165 E C 0.233 176.835 176.600 0.003 0.000 0.984 165 E CA 0.970 57.401 56.400 0.051 0.000 0.806 165 E CB 0.028 29.796 29.700 0.114 0.000 0.750 165 E HN 0.166 nan 8.360 nan 0.000 0.458 166 L N 0.458 121.720 121.223 0.065 0.000 2.349 166 L HA 0.296 4.634 4.340 -0.005 0.000 0.278 166 L C -1.363 175.465 176.870 -0.070 0.000 0.996 166 L CA -0.467 54.357 54.840 -0.027 0.000 0.825 166 L CB 1.466 43.579 42.059 0.090 0.000 1.243 166 L HN -0.089 nan 8.230 nan 0.000 0.412 167 C N 5.659 124.874 119.300 -0.142 0.000 2.319 167 C HA 0.600 5.058 4.460 -0.005 0.000 0.335 167 C C 0.212 175.236 174.990 0.056 0.000 1.274 167 C CA -0.843 58.180 59.018 0.009 0.000 1.806 167 C CB 0.357 28.167 27.740 0.118 0.000 2.329 167 C HN 0.653 nan 8.230 nan 0.000 0.524 168 I N 4.251 124.815 120.570 -0.009 0.000 2.354 168 I HA 0.363 4.530 4.170 -0.005 0.000 0.286 168 I C -0.902 175.185 176.117 -0.050 0.000 1.007 168 I CA -0.165 61.106 61.300 -0.047 0.000 1.167 168 I CB 0.688 38.607 38.000 -0.136 0.000 1.320 168 I HN 0.365 nan 8.210 nan 0.000 0.458 169 L N 6.032 127.254 121.223 -0.002 0.000 2.319 169 L HA 0.404 4.741 4.340 -0.005 0.000 0.281 169 L C -0.282 176.558 176.870 -0.050 0.000 1.005 169 L CA -0.197 54.626 54.840 -0.029 0.000 0.828 169 L CB 1.279 43.340 42.059 0.003 0.000 1.227 169 L HN 0.407 nan 8.230 nan 0.000 0.415 170 D N 3.203 123.554 120.400 -0.081 0.000 2.443 170 D HA 0.173 4.810 4.640 -0.005 0.000 0.221 170 D C -0.504 175.733 176.300 -0.104 0.000 1.097 170 D CA -0.233 53.715 54.000 -0.088 0.000 0.865 170 D CB 0.961 41.701 40.800 -0.101 0.000 1.034 170 D HN 0.324 nan 8.370 nan 0.000 0.511 171 E N 2.114 122.247 120.200 -0.112 0.000 2.597 171 E HA 0.170 4.517 4.350 -0.005 0.000 0.235 171 E C -0.080 176.317 176.600 -0.339 0.000 1.155 171 E CA -0.248 56.054 56.400 -0.163 0.000 1.199 171 E CB 0.666 30.302 29.700 -0.106 0.000 1.409 171 E HN 0.146 nan 8.360 nan 0.000 0.453 172 S N 0.302 115.806 115.700 -0.328 0.000 2.574 172 S HA 0.288 4.756 4.470 -0.005 0.000 0.242 172 S C 0.317 174.700 174.600 -0.360 0.000 0.982 172 S CA 0.368 58.297 58.200 -0.453 0.000 0.977 172 S CB 0.184 63.294 63.200 -0.150 0.000 0.814 172 S HN 0.639 nan 8.310 nan 0.000 0.464 178 I N -0.200 120.371 120.570 0.001 0.000 2.315 178 I HA -0.242 3.926 4.170 -0.005 0.000 0.251 178 I C 1.875 177.959 176.117 -0.055 0.000 1.125 178 I CA 2.845 64.143 61.300 -0.003 0.000 1.392 178 I CB 0.237 38.250 38.000 0.022 0.000 1.065 178 I HN 0.595 nan 8.210 nan 0.000 0.424 179 D N 1.312 121.683 120.400 -0.047 0.000 2.149 179 D HA -0.135 4.502 4.640 -0.005 0.000 0.201 179 D C 2.130 178.393 176.300 -0.061 0.000 0.972 179 D CA 1.246 55.217 54.000 -0.049 0.000 0.835 179 D CB -0.522 40.261 40.800 -0.029 0.000 0.966 179 D HN 0.407 nan 8.370 nan 0.000 0.476 180 A N 0.942 123.732 122.820 -0.049 0.000 1.873 180 A HA -0.010 4.307 4.320 -0.005 0.000 0.215 180 A C 2.335 179.869 177.584 -0.084 0.000 1.186 180 A CA 0.847 52.856 52.037 -0.047 0.000 0.616 180 A CB -0.893 18.091 19.000 -0.027 0.000 0.823 180 A HN 0.236 nan 8.150 nan 0.000 0.442 181 L N -0.751 120.414 121.223 -0.097 0.000 2.127 181 L HA -0.205 4.132 4.340 -0.005 0.000 0.211 181 L C 2.635 179.325 176.870 -0.301 0.000 1.089 181 L CA 1.415 56.172 54.840 -0.139 0.000 0.757 181 L CB -0.582 41.426 42.059 -0.085 0.000 0.899 181 L HN 0.295 nan 8.230 nan 0.000 0.434 182 K N 0.378 120.563 120.400 -0.358 0.000 2.025 182 K HA -0.140 4.177 4.320 -0.005 0.000 0.207 182 K C 2.111 178.573 176.600 -0.230 0.000 1.049 182 K CA 1.712 57.743 56.287 -0.427 0.000 0.933 182 K CB -0.489 31.825 32.500 -0.310 0.000 0.714 182 K HN 0.309 nan 8.250 nan 0.000 0.438 183 V N -0.114 119.718 119.914 -0.137 0.000 2.515 183 V HA -0.131 3.987 4.120 -0.005 0.000 0.250 183 V C 2.122 178.166 176.094 -0.082 0.000 1.058 183 V CA 1.450 63.701 62.300 -0.082 0.000 1.064 183 V CB -0.198 31.601 31.823 -0.040 0.000 0.675 183 V HN 0.004 nan 8.190 nan 0.000 0.461 184 V N 1.216 121.072 119.914 -0.096 0.000 2.261 184 V HA -0.158 3.959 4.120 -0.005 0.000 0.246 184 V C 3.122 179.149 176.094 -0.112 0.000 1.047 184 V CA 2.314 64.561 62.300 -0.089 0.000 1.015 184 V CB -1.500 30.274 31.823 -0.082 0.000 0.642 184 V HN 0.697 nan 8.190 nan 0.000 0.446 185 A N 0.361 123.105 122.820 -0.127 0.000 1.851 185 A HA -0.293 4.024 4.320 -0.005 0.000 0.216 185 A C 1.958 179.488 177.584 -0.090 0.000 1.195 185 A CA 2.319 54.296 52.037 -0.100 0.000 0.622 185 A CB -0.940 18.008 19.000 -0.087 0.000 0.831 185 A HN 0.545 nan 8.150 nan 0.000 0.444 186 D N -0.418 119.932 120.400 -0.085 0.000 2.158 186 D HA -0.077 4.560 4.640 -0.005 0.000 0.197 186 D C 1.977 178.248 176.300 -0.048 0.000 0.995 186 D CA 1.472 55.441 54.000 -0.050 0.000 0.846 186 D CB -0.660 40.113 40.800 -0.045 0.000 0.941 186 D HN 0.469 nan 8.370 nan 0.000 0.456 187 G N 0.290 109.055 108.800 -0.059 0.000 2.394 187 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.214 187 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.214 187 G C 1.751 176.614 174.900 -0.062 0.000 1.176 187 G CA 0.492 45.571 45.100 -0.036 0.000 0.786 187 G HN 0.254 nan 8.290 nan 0.000 0.533 188 V N 1.268 121.076 119.914 -0.177 0.000 2.720 188 V HA -0.174 3.943 4.120 -0.005 0.000 0.256 188 V C 2.194 178.111 176.094 -0.295 0.000 1.082 188 V CA 1.834 63.871 62.300 -0.438 0.000 1.101 188 V CB -0.622 30.787 31.823 -0.690 0.000 0.693 188 V HN 0.452 nan 8.190 nan 0.000 0.479 189 N N -0.762 117.857 118.700 -0.134 0.000 2.422 189 N HA -0.033 4.704 4.740 -0.005 0.000 0.181 189 N C 1.698 177.214 175.510 0.011 0.000 1.080 189 N CA 0.716 53.736 53.050 -0.051 0.000 0.893 189 N CB 0.165 38.633 38.487 -0.031 0.000 0.973 189 N HN 0.328 nan 8.380 nan 0.000 0.456 190 S N 0.288 115.999 115.700 0.020 0.000 2.486 190 S HA 0.188 4.655 4.470 -0.005 0.000 0.220 190 S C 1.504 176.154 174.600 0.083 0.000 1.011 190 S CA 0.234 58.461 58.200 0.044 0.000 0.921 190 S CB 0.291 63.509 63.200 0.031 0.000 0.785 190 S HN 0.234 nan 8.310 nan 0.000 0.517 191 L N 0.637 121.941 121.223 0.136 0.000 2.592 191 L HA 0.278 4.615 4.340 -0.005 0.000 0.227 191 L C 0.961 178.001 176.870 0.284 0.000 1.127 191 L CA 0.032 55.001 54.840 0.215 0.000 0.884 191 L CB -0.123 42.126 42.059 0.317 0.000 1.065 191 L HN 0.019 nan 8.230 nan 0.000 0.457 192 R N 1.813 122.473 120.500 0.267 0.000 2.288 192 R HA -0.011 4.327 4.340 -0.005 0.000 0.330 192 R C 0.286 176.679 176.300 0.155 0.000 1.069 192 R CA 0.060 56.329 56.100 0.282 0.000 0.941 192 R CB 0.383 30.805 30.300 0.204 0.000 0.998 192 R HN 0.169 nan 8.270 nan 0.000 0.452 193 D N 2.479 122.956 120.400 0.128 0.000 2.500 193 D HA 0.130 4.767 4.640 -0.005 0.000 0.217 193 D C 1.022 177.362 176.300 0.067 0.000 1.159 193 D CA 0.430 54.477 54.000 0.079 0.000 0.828 193 D CB 0.813 41.647 40.800 0.058 0.000 1.039 193 D HN 0.639 nan 8.370 nan 0.000 0.512 194 G N -0.137 108.712 108.800 0.082 0.000 2.195 194 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.246 194 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.246 194 G C 1.195 176.130 174.900 0.060 0.000 0.984 194 G CA 0.726 45.869 45.100 0.071 0.000 0.633 194 G HN 0.838 nan 8.290 nan 0.000 0.525 195 K N -0.494 119.932 120.400 0.044 0.000 2.474 195 K HA 0.602 4.919 4.320 -0.005 0.000 0.204 195 K C 1.034 177.633 176.600 -0.001 0.000 1.220 195 K CA 1.132 57.434 56.287 0.025 0.000 0.966 195 K CB 0.207 32.716 32.500 0.014 0.000 1.049 195 K HN 0.698 nan 8.250 nan 0.000 0.554 196 R N 0.494 120.981 120.500 -0.023 0.000 2.459 196 R HA 0.518 4.855 4.340 -0.005 0.000 0.281 196 R C -0.758 175.436 176.300 -0.177 0.000 1.050 196 R CA 0.013 56.036 56.100 -0.128 0.000 1.055 196 R CB 1.166 31.355 30.300 -0.185 0.000 1.045 196 R HN 0.240 nan 8.270 nan 0.000 0.495 197 S N 1.589 117.120 115.700 -0.282 0.000 2.638 197 S HA 0.677 5.144 4.470 -0.005 0.000 0.302 197 S C -1.577 172.759 174.600 -0.439 0.000 1.096 197 S CA -0.492 57.600 58.200 -0.181 0.000 0.953 197 S CB 0.993 64.185 63.200 -0.013 0.000 1.107 197 S HN 0.432 nan 8.310 nan 0.000 0.503 198 F N 1.021 121.036 119.950 0.108 0.000 2.581 198 F HA 0.578 5.102 4.527 -0.005 0.000 0.311 198 F C -0.495 175.351 175.800 0.078 0.000 1.113 198 F CA -0.624 57.423 58.000 0.079 0.000 0.935 198 F CB 1.308 40.353 39.000 0.076 0.000 1.232 198 F HN 0.273 nan 8.300 nan 0.000 0.445 199 I N 4.939 125.643 120.570 0.223 0.000 2.439 199 I HA 0.433 4.600 4.170 -0.005 0.000 0.283 199 I C -0.985 175.192 176.117 0.100 0.000 1.023 199 I CA -0.366 61.004 61.300 0.118 0.000 1.100 199 I CB 1.482 39.479 38.000 -0.005 0.000 1.238 199 I HN 0.436 nan 8.210 nan 0.000 0.445 200 I N 6.738 127.367 120.570 0.099 0.000 2.362 200 I HA 0.332 4.499 4.170 -0.005 0.000 0.289 200 I C -0.340 175.795 176.117 0.029 0.000 0.994 200 I CA -0.900 60.428 61.300 0.046 0.000 1.158 200 I CB 2.065 40.080 38.000 0.026 0.000 1.315 200 I HN 0.174 nan 8.210 nan 0.000 0.451 201 V N 4.787 124.699 119.914 -0.003 0.000 2.318 201 V HA 0.320 4.438 4.120 -0.005 0.000 0.271 201 V C 0.298 176.381 176.094 -0.018 0.000 1.030 201 V CA -0.378 61.917 62.300 -0.009 0.000 0.844 201 V CB 1.004 32.807 31.823 -0.033 0.000 1.015 201 V HN 0.813 nan 8.190 nan 0.000 0.460 202 T N 1.924 116.485 114.554 0.012 0.000 2.856 202 T HA 0.412 4.759 4.350 -0.005 0.000 0.283 202 T C 1.000 175.762 174.700 0.103 0.000 1.008 202 T CA -0.332 61.794 62.100 0.043 0.000 0.997 202 T CB 1.234 70.153 68.868 0.084 0.000 0.992 202 T HN 0.886 nan 8.240 nan 0.000 0.454 203 H N 2.148 121.220 119.070 0.004 0.000 2.535 203 H HA 0.282 4.835 4.556 -0.005 0.000 0.273 203 H C -0.648 174.586 175.328 -0.157 0.000 0.983 203 H CA -0.378 55.643 56.048 -0.045 0.000 1.238 203 H CB 0.188 29.974 29.762 0.041 0.000 1.412 203 H HN 0.439 nan 8.280 nan 0.000 0.562 204 Y N -0.258 120.187 120.300 0.241 0.000 2.480 204 Y HA 0.206 4.754 4.550 -0.004 0.000 0.329 204 Y C 0.921 176.887 175.900 0.109 0.000 1.127 204 Y CA -0.366 57.779 58.100 0.077 0.000 1.037 204 Y CB 1.568 39.978 38.460 -0.084 0.000 1.320 204 Y HN 0.162 nan 8.280 nan 0.000 0.446 205 Q N 1.638 121.622 119.800 0.307 0.000 2.543 205 Q HA -0.296 4.041 4.340 -0.005 0.000 0.219 205 Q C 1.853 177.978 176.000 0.208 0.000 0.991 205 Q CA 2.660 58.604 55.803 0.235 0.000 0.916 205 Q CB -1.146 27.735 28.738 0.238 0.000 0.932 205 Q HN 0.874 nan 8.270 nan 0.000 0.496 206 R N 0.971 121.594 120.500 0.205 0.000 2.066 206 R HA 0.154 4.491 4.340 -0.005 0.000 0.232 206 R C 2.450 178.874 176.300 0.207 0.000 1.131 206 R CA 1.529 57.736 56.100 0.178 0.000 0.955 206 R CB -1.194 29.214 30.300 0.180 0.000 0.851 206 R HN 1.297 nan 8.270 nan 0.000 0.432 207 I N -1.436 119.270 120.570 0.227 0.000 3.241 207 I HA 0.050 4.217 4.170 -0.005 0.000 0.280 207 I C 1.513 177.709 176.117 0.133 0.000 1.320 207 I CA 0.900 62.361 61.300 0.269 0.000 1.413 207 I CB -0.133 37.954 38.000 0.146 0.000 1.060 207 I HN 0.158 nan 8.210 nan 0.000 0.500 208 L N 0.882 122.130 121.223 0.043 0.000 2.492 208 L HA 0.002 4.339 4.340 -0.005 0.000 0.223 208 L C 1.325 178.105 176.870 -0.150 0.000 1.132 208 L CA 0.602 55.327 54.840 -0.190 0.000 0.850 208 L CB -0.587 41.334 42.059 -0.230 0.000 0.966 208 L HN 0.269 nan 8.230 nan 0.000 0.454 209 D N -0.957 119.459 120.400 0.027 0.000 2.323 209 D HA -0.090 4.548 4.640 -0.005 0.000 0.209 209 D C 1.535 177.692 176.300 -0.237 0.000 0.973 209 D CA 0.996 54.969 54.000 -0.046 0.000 0.874 209 D CB 0.173 40.854 40.800 -0.200 0.000 0.930 209 D HN 0.306 nan 8.370 nan 0.000 0.521 210 Y N -0.396 119.906 120.300 0.003 0.000 2.507 210 Y HA 0.308 4.855 4.550 -0.005 0.000 0.263 210 Y C 2.024 177.889 175.900 -0.058 0.000 1.093 210 Y CA 0.101 58.191 58.100 -0.017 0.000 1.285 210 Y CB 0.498 38.946 38.460 -0.020 0.000 1.115 210 Y HN -0.095 nan 8.280 nan 0.000 0.533 211 I N -1.114 119.467 120.570 0.018 0.000 3.300 211 I HA 0.027 4.194 4.170 -0.005 0.000 0.279 211 I C 0.325 176.352 176.117 -0.151 0.000 1.172 211 I CA 0.003 61.255 61.300 -0.079 0.000 1.431 211 I CB 0.286 38.209 38.000 -0.129 0.000 1.240 211 I HN -0.224 nan 8.210 nan 0.000 0.453 212 K N 2.261 122.467 120.400 -0.323 0.000 5.829 212 K HA -0.130 4.187 4.320 -0.005 0.000 0.459 212 K C -2.497 173.902 176.600 -0.335 0.000 1.139 212 K CA -0.321 55.695 56.287 -0.451 0.000 1.349 212 K CB -0.637 31.836 32.500 -0.045 0.000 1.801 212 K HN 0.065 nan 8.250 nan 0.000 0.385 213 P HA 0.098 nan 4.420 nan 0.000 0.274 213 P C 0.098 177.294 177.300 -0.173 0.000 1.260 213 P CA -0.449 62.519 63.100 -0.220 0.000 0.793 213 P CB 0.540 32.122 31.700 -0.197 0.000 1.048 214 D N -1.432 118.870 120.400 -0.163 0.000 2.259 214 D HA 0.024 4.661 4.640 -0.005 0.000 0.216 214 D C 0.089 175.999 176.300 -0.650 0.000 0.961 214 D CA 1.548 55.327 54.000 -0.368 0.000 0.878 214 D CB -0.018 40.603 40.800 -0.299 0.000 1.009 214 D HN 0.373 nan 8.370 nan 0.000 0.490 215 Y N -0.264 119.916 120.300 -0.200 0.000 2.499 215 Y HA 0.504 5.052 4.550 -0.004 0.000 0.347 215 Y C -0.125 175.687 175.900 -0.146 0.000 0.987 215 Y CA -0.948 57.004 58.100 -0.246 0.000 1.044 215 Y CB 2.353 40.555 38.460 -0.430 0.000 1.245 215 Y HN -0.398 nan 8.280 nan 0.000 0.461 216 V N 2.923 122.795 119.914 -0.071 0.000 2.735 216 V HA 0.448 4.565 4.120 -0.005 0.000 0.310 216 V C -0.979 174.966 176.094 -0.248 0.000 1.061 216 V CA -0.812 61.471 62.300 -0.028 0.000 0.913 216 V CB 1.945 33.779 31.823 0.017 0.000 1.005 216 V HN 0.759 nan 8.190 nan 0.000 0.428 217 H N 2.905 122.022 119.070 0.078 0.000 2.744 217 H HA 0.446 4.999 4.556 -0.005 0.000 0.339 217 H C -1.081 174.259 175.328 0.021 0.000 1.004 217 H CA -0.483 55.599 56.048 0.057 0.000 1.257 217 H CB 2.252 32.060 29.762 0.076 0.000 1.552 217 H HN 0.373 nan 8.280 nan 0.000 0.522 218 V N 5.044 125.003 119.914 0.075 0.000 2.461 218 V HA 0.151 4.268 4.120 -0.005 0.000 0.275 218 V C 0.357 176.484 176.094 0.056 0.000 1.047 218 V CA -0.452 61.861 62.300 0.021 0.000 0.955 218 V CB 1.572 33.357 31.823 -0.063 0.000 0.988 218 V HN 0.505 nan 8.190 nan 0.000 0.471 219 L N 6.249 127.508 121.223 0.060 0.000 2.305 219 L HA 0.605 4.942 4.340 -0.005 0.000 0.284 219 L C -1.399 175.544 176.870 0.122 0.000 1.013 219 L CA -0.579 54.306 54.840 0.074 0.000 0.819 219 L CB 1.150 43.234 42.059 0.043 0.000 1.227 219 L HN 0.737 nan 8.230 nan 0.000 0.417 220 Y N 4.890 125.183 120.300 -0.012 0.000 2.373 220 Y HA 0.301 4.849 4.550 -0.004 0.000 0.336 220 Y C -0.236 175.678 175.900 0.024 0.000 0.979 220 Y CA -0.619 57.486 58.100 0.009 0.000 1.080 220 Y CB 1.230 39.689 38.460 -0.001 0.000 1.190 220 Y HN 0.689 nan 8.280 nan 0.000 0.446 221 Q N 4.266 123.811 119.800 -0.424 0.000 2.478 221 Q HA -0.183 4.154 4.340 -0.005 0.000 0.286 221 Q C 0.773 176.705 176.000 -0.114 0.000 1.299 221 Q CA 1.428 57.044 55.803 -0.311 0.000 0.826 221 Q CB -1.754 26.792 28.738 -0.320 0.000 1.199 221 Q HN 1.592 nan 8.270 nan 0.000 0.451 222 G N -0.190 108.564 108.800 -0.077 0.000 2.198 222 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.257 222 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.257 222 G C -0.021 174.850 174.900 -0.048 0.000 1.042 222 G CA 0.677 45.747 45.100 -0.050 0.000 0.791 222 G HN 0.337 nan 8.290 nan 0.000 0.502 223 R N -1.268 119.224 120.500 -0.014 0.000 2.579 223 R HA 0.348 4.685 4.340 -0.005 0.000 0.260 223 R C 0.034 176.353 176.300 0.032 0.000 1.103 223 R CA -1.059 55.037 56.100 -0.006 0.000 0.942 223 R CB 1.200 31.501 30.300 0.003 0.000 1.251 223 R HN 0.176 nan 8.270 nan 0.000 0.450 224 I N 3.031 123.615 120.570 0.024 0.000 2.581 224 I HA -0.049 4.118 4.170 -0.005 0.000 0.285 224 I C 1.069 177.223 176.117 0.062 0.000 1.129 224 I CA 0.248 61.585 61.300 0.061 0.000 1.397 224 I CB 1.105 39.153 38.000 0.079 0.000 1.399 224 I HN 0.441 nan 8.210 nan 0.000 0.537 225 V N 6.540 126.490 119.914 0.060 0.000 3.565 225 V HA 0.160 4.278 4.120 -0.005 0.000 0.260 225 V C 0.509 176.595 176.094 -0.014 0.000 1.231 225 V CA 0.843 63.161 62.300 0.029 0.000 1.100 225 V CB -0.002 31.846 31.823 0.041 0.000 0.807 225 V HN 0.700 nan 8.190 nan 0.000 0.454 226 K N -0.614 119.782 120.400 -0.008 0.000 2.561 226 K HA 0.514 4.832 4.320 -0.005 0.000 0.254 226 K C -1.268 175.312 176.600 -0.033 0.000 0.942 226 K CA -0.192 56.069 56.287 -0.043 0.000 0.818 226 K CB 2.194 34.629 32.500 -0.108 0.000 1.306 226 K HN 0.145 nan 8.250 nan 0.000 0.435 227 S N 0.323 115.989 115.700 -0.056 0.000 2.704 227 S HA 0.981 5.448 4.470 -0.005 0.000 0.296 227 S C -0.664 173.864 174.600 -0.119 0.000 1.138 227 S CA -0.296 57.802 58.200 -0.169 0.000 0.875 227 S CB 1.938 65.053 63.200 -0.143 0.000 1.151 227 S HN 0.942 nan 8.310 nan 0.000 0.500 228 G N 0.725 109.445 108.800 -0.133 0.000 2.333 228 G HA2 0.367 4.325 3.960 -0.005 0.000 0.288 228 G HA3 0.367 4.325 3.960 -0.005 0.000 0.288 228 G C -2.117 172.748 174.900 -0.059 0.000 1.286 228 G CA -0.426 44.648 45.100 -0.045 0.000 0.865 228 G HN 0.706 nan 8.290 nan 0.000 0.506 229 D N -1.137 119.219 120.400 -0.075 0.000 2.511 229 D HA 0.452 5.089 4.640 -0.005 0.000 0.276 229 D C 1.272 177.594 176.300 0.036 0.000 1.220 229 D CA -0.922 53.013 54.000 -0.109 0.000 1.077 229 D CB 0.285 41.008 40.800 -0.129 0.000 1.126 229 D HN 0.197 nan 8.370 nan 0.000 0.583 230 F N 0.443 120.314 119.950 -0.132 0.000 2.307 230 F HA -0.146 4.378 4.527 -0.005 0.000 0.301 230 F C 2.211 177.970 175.800 -0.069 0.000 1.076 230 F CA 1.816 59.764 58.000 -0.087 0.000 1.383 230 F CB -1.134 37.820 39.000 -0.076 0.000 1.055 230 F HN 0.496 nan 8.300 nan 0.000 0.526 231 T N -1.513 113.017 114.554 -0.040 0.000 3.007 231 T HA -0.138 4.209 4.350 -0.005 0.000 0.270 231 T C 2.240 176.885 174.700 -0.092 0.000 1.107 231 T CA 0.868 62.880 62.100 -0.147 0.000 1.118 231 T CB -0.756 68.049 68.868 -0.105 0.000 0.889 231 T HN 0.298 nan 8.240 nan 0.000 0.506 232 L N 1.640 122.846 121.223 -0.030 0.000 2.043 232 L HA -0.088 4.250 4.340 -0.005 0.000 0.212 232 L C 2.473 179.329 176.870 -0.024 0.000 1.075 232 L CA 1.750 56.573 54.840 -0.028 0.000 0.752 232 L CB -1.132 40.915 42.059 -0.020 0.000 0.891 232 L HN 0.272 nan 8.230 nan 0.000 0.432 233 V N 0.819 120.739 119.914 0.010 0.000 2.332 233 V HA -0.288 3.830 4.120 -0.005 0.000 0.248 233 V C 3.239 179.315 176.094 -0.030 0.000 1.055 233 V CA 2.586 64.897 62.300 0.018 0.000 1.038 233 V CB -1.463 30.421 31.823 0.101 0.000 0.651 233 V HN 0.605 nan 8.190 nan 0.000 0.450 234 K N -0.197 120.148 120.400 -0.092 0.000 2.025 234 K HA -0.183 4.134 4.320 -0.005 0.000 0.207 234 K C 2.354 178.926 176.600 -0.046 0.000 1.049 234 K CA 2.296 58.531 56.287 -0.086 0.000 0.933 234 K CB -1.379 31.038 32.500 -0.138 0.000 0.714 234 K HN 0.631 nan 8.250 nan 0.000 0.438 235 Q N 0.651 120.422 119.800 -0.048 0.000 1.967 235 Q HA -0.152 4.185 4.340 -0.005 0.000 0.210 235 Q C 2.401 178.404 176.000 0.004 0.000 1.005 235 Q CA 2.114 57.901 55.803 -0.027 0.000 0.862 235 Q CB -1.055 27.660 28.738 -0.039 0.000 0.939 235 Q HN 0.457 nan 8.270 nan 0.000 0.417 236 L N 1.000 122.223 121.223 -0.000 0.000 2.043 236 L HA -0.191 4.146 4.340 -0.005 0.000 0.212 236 L C 2.525 179.451 176.870 0.092 0.000 1.075 236 L CA 2.170 57.039 54.840 0.049 0.000 0.752 236 L CB -0.984 41.066 42.059 -0.015 0.000 0.891 236 L HN 0.523 nan 8.230 nan 0.000 0.432 237 E N -0.106 120.121 120.200 0.046 0.000 2.118 237 E HA -0.225 4.122 4.350 -0.005 0.000 0.195 237 E C 2.129 178.756 176.600 0.044 0.000 0.992 237 E CA 1.273 57.701 56.400 0.046 0.000 0.804 237 E CB 0.103 29.816 29.700 0.021 0.000 0.741 237 E HN 0.600 nan 8.360 nan 0.000 0.458 238 E N 0.172 120.392 120.200 0.034 0.000 2.028 238 E HA -0.102 4.245 4.350 -0.005 0.000 0.190 238 E C 1.840 178.471 176.600 0.052 0.000 0.984 238 E CA 0.451 56.867 56.400 0.028 0.000 0.800 238 E CB -0.097 29.610 29.700 0.011 0.000 0.758 238 E HN 0.265 nan 8.360 nan 0.000 0.448 239 Q N -0.047 119.811 119.800 0.097 0.000 2.547 239 Q HA -0.014 4.323 4.340 -0.005 0.000 0.217 239 Q C 0.549 176.625 176.000 0.126 0.000 0.978 239 Q CA 0.525 56.423 55.803 0.158 0.000 0.962 239 Q CB 0.197 29.087 28.738 0.254 0.000 0.990 239 Q HN 0.443 nan 8.270 nan 0.000 0.538 240 G N 0.564 109.393 108.800 0.048 0.000 2.176 240 G HA2 -0.290 3.668 3.960 -0.005 0.000 0.252 240 G HA3 -0.290 3.668 3.960 -0.005 0.000 0.252 240 G C -0.209 174.602 174.900 -0.148 0.000 1.024 240 G CA -0.044 45.020 45.100 -0.060 0.000 0.755 240 G HN 0.481 nan 8.290 nan 0.000 0.507 241 Y N 0.250 120.592 120.300 0.070 0.000 2.781 241 Y HA 0.444 4.991 4.550 -0.005 0.000 0.326 241 Y C 2.078 177.888 175.900 -0.151 0.000 1.019 241 Y CA 0.020 58.101 58.100 -0.032 0.000 1.372 241 Y CB 0.619 38.975 38.460 -0.172 0.000 1.260 241 Y HN 0.173 nan 8.280 nan 0.000 0.546 242 G N 0.467 109.350 108.800 0.139 0.000 2.471 242 G HA2 -0.214 3.744 3.960 -0.005 0.000 0.219 242 G HA3 -0.214 3.744 3.960 -0.005 0.000 0.219 242 G C 1.409 176.421 174.900 0.186 0.000 1.125 242 G CA 0.672 45.854 45.100 0.137 0.000 0.775 242 G HN 0.711 nan 8.290 nan 0.000 0.548 243 W N 0.671 122.054 121.300 0.139 0.000 2.388 243 W HA 0.264 4.920 4.660 -0.006 0.000 0.294 243 W C 0.847 177.446 176.519 0.134 0.000 1.212 243 W CA -0.384 57.058 57.345 0.162 0.000 1.271 243 W CB -1.346 28.187 29.460 0.121 0.000 1.126 243 W HN -0.022 nan 8.180 nan 0.000 0.535 244 L N 0.000 120.735 121.223 -0.813 0.000 2.949 244 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 244 L CA 0.000 54.417 54.840 -0.705 0.000 0.813 244 L CB 0.000 41.535 42.059 -0.873 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502