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 1l0y_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cQQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ EQFSLILELA TPSQTSVYFc ASGGGRGSYA DATA SEQUENCE XXEQFFGPGT RLTVEDLRQV TPPKVSLFEP SKAEIANKQK ATLVcLARGF DATA SEQUENCE FPDHVELSWW VNGKEVHSGV STDPQAYKES XXXNYXSYCL SSRLRVSATF DATA SEQUENCE WHNPRNHFRc QVQFHGLSEE DKWPEGSPKP VTQNISAEAW GRXXXXXL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.553 177.584 -0.052 0.000 1.274 3 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 3 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 4 V N 1.484 121.404 119.914 0.011 0.000 2.577 4 V HA 0.794 4.942 4.120 0.047 0.000 0.303 4 V C 0.113 176.233 176.094 0.044 0.000 1.042 4 V CA 0.112 62.429 62.300 0.028 0.000 0.872 4 V CB 1.672 33.538 31.823 0.071 0.000 0.998 4 V HN 1.431 nan 8.190 nan 0.000 0.423 5 T N 1.906 116.477 114.554 0.028 0.000 2.924 5 T HA 0.814 5.193 4.350 0.047 0.000 0.291 5 T C -0.887 173.839 174.700 0.043 0.000 1.045 5 T CA -0.870 61.253 62.100 0.038 0.000 1.015 5 T CB 2.362 71.247 68.868 0.027 0.000 1.103 5 T HN 0.584 nan 8.240 nan 0.000 0.496 6 Q N 0.387 120.223 119.800 0.060 0.000 2.397 6 Q HA 0.694 5.062 4.340 0.047 0.000 0.275 6 Q C -1.315 174.733 176.000 0.079 0.000 1.090 6 Q CA -1.034 54.830 55.803 0.100 0.000 0.809 6 Q CB 2.490 31.312 28.738 0.141 0.000 1.362 6 Q HN 0.779 nan 8.270 nan 0.000 0.431 7 S N 1.844 117.603 115.700 0.098 0.000 2.572 7 S HA 0.598 5.097 4.470 0.047 0.000 0.274 7 S C -2.763 171.858 174.600 0.035 0.000 1.150 7 S CA -1.220 57.006 58.200 0.043 0.000 0.944 7 S CB 1.515 64.734 63.200 0.032 0.000 1.071 7 S HN 0.375 nan 8.310 nan 0.000 0.479 8 P HA 0.420 nan 4.420 nan 0.000 0.278 8 P C 0.105 177.372 177.300 -0.055 0.000 1.266 8 P CA -0.567 62.509 63.100 -0.040 0.000 0.807 8 P CB 0.771 32.435 31.700 -0.059 0.000 1.094 9 R N 0.020 120.457 120.500 -0.105 0.000 2.210 9 R HA 0.193 4.561 4.340 0.047 0.000 0.203 9 R C 0.254 176.413 176.300 -0.235 0.000 1.010 9 R CA 0.704 56.717 56.100 -0.144 0.000 1.008 9 R CB -0.030 30.172 30.300 -0.163 0.000 0.923 9 R HN 0.561 nan 8.270 nan 0.000 0.469 10 N N 0.843 119.388 118.700 -0.258 0.000 2.260 10 N HA 0.215 4.984 4.740 0.047 0.000 0.293 10 N C -1.384 174.061 175.510 -0.108 0.000 1.058 10 N CA -0.565 52.317 53.050 -0.280 0.000 0.824 10 N CB 2.813 41.080 38.487 -0.366 0.000 1.551 10 N HN -0.201 nan 8.380 nan 0.000 0.475 11 K N 0.661 121.056 120.400 -0.008 0.000 2.571 11 K HA 0.337 4.686 4.320 0.047 0.000 0.252 11 K C -1.728 174.957 176.600 0.142 0.000 0.956 11 K CA -0.678 55.637 56.287 0.046 0.000 0.822 11 K CB 1.088 33.576 32.500 -0.021 0.000 1.286 11 K HN 0.304 nan 8.250 nan 0.000 0.439 12 V N 1.301 121.265 119.914 0.083 0.000 2.459 12 V HA 1.025 5.173 4.120 0.047 0.000 0.295 12 V C -0.423 175.704 176.094 0.055 0.000 1.029 12 V CA -0.445 61.892 62.300 0.061 0.000 0.874 12 V CB 1.035 32.860 31.823 0.004 0.000 0.985 12 V HN 0.871 nan 8.190 nan 0.000 0.438 13 A N 3.976 126.831 122.820 0.059 0.000 2.469 13 A HA 0.934 5.283 4.320 0.047 0.000 0.299 13 A C -0.684 176.935 177.584 0.058 0.000 1.098 13 A CA -0.792 51.272 52.037 0.046 0.000 0.737 13 A CB 2.115 21.127 19.000 0.020 0.000 1.312 13 A HN 1.165 nan 8.150 nan 0.000 0.414 14 V N 0.902 120.845 119.914 0.047 0.000 2.539 14 V HA 0.376 4.524 4.120 0.047 0.000 0.292 14 V C 0.716 176.829 176.094 0.032 0.000 1.045 14 V CA -0.467 61.862 62.300 0.048 0.000 0.945 14 V CB 1.521 33.367 31.823 0.039 0.000 0.993 14 V HN 0.961 nan 8.190 nan 0.000 0.464 15 T N 3.458 118.035 114.554 0.037 0.000 2.923 15 T HA 0.313 4.692 4.350 0.047 0.000 0.304 15 T C 1.269 175.974 174.700 0.008 0.000 1.044 15 T CA 1.342 63.456 62.100 0.024 0.000 1.141 15 T CB 0.232 69.118 68.868 0.030 0.000 1.023 15 T HN 1.526 nan 8.240 nan 0.000 0.533 16 G N 2.089 110.886 108.800 -0.005 0.000 2.176 16 G HA2 -0.166 3.823 3.960 0.047 0.000 0.253 16 G HA3 -0.166 3.823 3.960 0.047 0.000 0.253 16 G C 0.476 175.366 174.900 -0.016 0.000 0.979 16 G CA 0.006 45.098 45.100 -0.012 0.000 0.641 16 G HN 1.141 nan 8.290 nan 0.000 0.530 17 G N -0.469 108.323 108.800 -0.014 0.000 2.580 17 G HA2 0.543 4.531 3.960 0.047 0.000 0.278 17 G HA3 0.543 4.531 3.960 0.047 0.000 0.278 17 G C -0.168 174.712 174.900 -0.033 0.000 1.212 17 G CA 0.141 45.231 45.100 -0.017 0.000 0.939 17 G HN 0.501 nan 8.290 nan 0.000 0.513 18 K N -0.596 119.782 120.400 -0.036 0.000 2.159 18 K HA 0.587 4.936 4.320 0.047 0.000 0.266 18 K C -1.186 175.378 176.600 -0.061 0.000 0.975 18 K CA -0.526 55.730 56.287 -0.052 0.000 0.865 18 K CB 1.630 34.102 32.500 -0.046 0.000 1.087 18 K HN 0.203 nan 8.250 nan 0.000 0.446 19 V N 2.463 122.324 119.914 -0.088 0.000 2.789 19 V HA 0.395 4.543 4.120 0.047 0.000 0.311 19 V C -0.914 175.091 176.094 -0.147 0.000 1.073 19 V CA -0.805 61.429 62.300 -0.110 0.000 0.921 19 V CB 2.280 34.028 31.823 -0.126 0.000 1.009 19 V HN 0.880 nan 8.190 nan 0.000 0.426 20 T N 5.545 120.013 114.554 -0.145 0.000 2.847 20 T HA 0.597 4.976 4.350 0.047 0.000 0.291 20 T C -0.645 173.945 174.700 -0.183 0.000 0.998 20 T CA -0.326 61.674 62.100 -0.167 0.000 0.967 20 T CB 0.892 69.695 68.868 -0.107 0.000 0.954 20 T HN 0.367 nan 8.240 nan 0.000 0.441 21 L N 2.877 123.922 121.223 -0.297 0.000 2.282 21 L HA 0.586 4.954 4.340 0.047 0.000 0.288 21 L C 0.167 177.031 176.870 -0.010 0.000 1.033 21 L CA -0.660 54.028 54.840 -0.254 0.000 0.807 21 L CB 1.467 43.111 42.059 -0.690 0.000 1.209 21 L HN 0.574 nan 8.230 nan 0.000 0.423 22 S N 1.679 117.482 115.700 0.172 0.000 2.472 22 S HA 0.420 4.918 4.470 0.047 0.000 0.303 22 S C -0.772 174.021 174.600 0.322 0.000 1.099 22 S CA -0.579 57.765 58.200 0.241 0.000 1.077 22 S CB 1.889 65.155 63.200 0.110 0.000 1.031 22 S HN 0.678 nan 8.310 nan 0.000 0.487 23 c N 3.394 122.168 118.600 0.290 0.000 2.379 23 c HA 0.714 5.313 4.570 0.047 0.000 0.323 23 c C -1.125 173.011 174.090 0.078 0.000 1.262 23 c CA -0.326 56.062 56.329 0.099 0.000 1.581 23 c CB 0.358 42.787 42.510 -0.135 0.000 2.221 23 c HN 0.938 nan 8.230 nan 0.000 0.497 24 Q N 3.401 123.224 119.800 0.039 0.000 2.356 24 Q HA 0.609 4.978 4.340 0.047 0.000 0.270 24 Q C -0.996 175.003 176.000 -0.000 0.000 1.058 24 Q CA -0.213 55.606 55.803 0.027 0.000 0.802 24 Q CB 1.903 30.657 28.738 0.025 0.000 1.303 24 Q HN 0.840 nan 8.270 nan 0.000 0.444 25 Q N -0.866 118.924 119.800 -0.017 0.000 2.433 25 Q HA 0.766 5.135 4.340 0.047 0.000 0.279 25 Q C -0.434 175.519 176.000 -0.078 0.000 1.105 25 Q CA -0.848 54.923 55.803 -0.053 0.000 0.815 25 Q CB 1.755 30.456 28.738 -0.062 0.000 1.403 25 Q HN 0.606 nan 8.270 nan 0.000 0.435 26 T N -2.597 111.884 114.554 -0.122 0.000 3.170 26 T HA 0.250 4.628 4.350 0.047 0.000 0.288 26 T C 0.022 174.601 174.700 -0.202 0.000 0.992 26 T CA -0.349 61.675 62.100 -0.127 0.000 0.909 26 T CB -0.173 68.636 68.868 -0.099 0.000 1.133 26 T HN 0.562 nan 8.240 nan 0.000 0.530 27 N N 2.504 121.010 118.700 -0.323 0.000 2.412 27 N HA 0.051 4.820 4.740 0.047 0.000 0.184 27 N C 0.705 175.942 175.510 -0.455 0.000 1.101 27 N CA 0.312 53.030 53.050 -0.553 0.000 0.881 27 N CB -0.327 37.489 38.487 -1.119 0.000 0.969 27 N HN 0.532 nan 8.380 nan 0.000 0.459 28 N N 0.986 119.538 118.700 -0.247 0.000 2.735 28 N HA -0.223 4.546 4.740 0.047 0.000 0.248 28 N C -1.180 174.333 175.510 0.005 0.000 1.083 28 N CA 0.550 53.540 53.050 -0.101 0.000 0.703 28 N CB -2.142 36.305 38.487 -0.066 0.000 1.005 28 N HN 0.529 nan 8.380 nan 0.000 0.550 29 H N -0.377 118.673 119.070 -0.033 0.000 2.525 29 H HA 0.206 4.791 4.556 0.047 0.000 0.339 29 H C 1.221 176.528 175.328 -0.034 0.000 1.109 29 H CA -0.330 55.710 56.048 -0.014 0.000 1.352 29 H CB 0.729 30.501 29.762 0.016 0.000 1.461 29 H HN 0.331 nan 8.280 nan 0.000 0.533 30 N N 1.625 120.384 118.700 0.098 0.000 2.270 30 N HA -0.111 4.658 4.740 0.047 0.000 0.181 30 N C -0.348 175.133 175.510 -0.048 0.000 1.016 30 N CA 0.472 53.533 53.050 0.019 0.000 0.870 30 N CB 0.175 38.678 38.487 0.026 0.000 0.979 30 N HN 0.552 nan 8.380 nan 0.000 0.431 31 N N 0.539 119.210 118.700 -0.049 0.000 2.456 31 N HA 0.386 5.154 4.740 0.047 0.000 0.288 31 N C -1.008 174.275 175.510 -0.378 0.000 1.059 31 N CA -0.040 52.869 53.050 -0.236 0.000 0.946 31 N CB 1.472 39.898 38.487 -0.101 0.000 1.150 31 N HN -0.055 nan 8.380 nan 0.000 0.479 32 M N 2.058 121.182 119.600 -0.793 0.000 2.501 32 M HA 0.445 4.954 4.480 0.047 0.000 0.293 32 M C -1.687 174.035 176.300 -0.963 0.000 1.192 32 M CA -0.673 54.214 55.300 -0.688 0.000 0.886 32 M CB 2.041 34.271 32.600 -0.616 0.000 1.710 32 M HN 0.484 nan 8.290 nan 0.000 0.457 33 Y N -0.695 119.537 120.300 -0.114 0.000 2.553 33 Y HA 0.511 5.090 4.550 0.047 0.000 0.347 33 Y C -1.477 174.436 175.900 0.022 0.000 1.019 33 Y CA -0.935 57.160 58.100 -0.009 0.000 1.032 33 Y CB 1.516 39.803 38.460 -0.287 0.000 1.284 33 Y HN 0.653 nan 8.280 nan 0.000 0.466 34 W N 2.329 123.768 121.300 0.231 0.000 2.619 34 W HA 0.628 5.316 4.660 0.047 0.000 0.327 34 W C -1.475 175.046 176.519 0.004 0.000 1.027 34 W CA -0.490 56.940 57.345 0.142 0.000 1.233 34 W CB 1.238 30.710 29.460 0.021 0.000 1.370 34 W HN 0.438 nan 8.180 nan 0.000 0.453 35 Y N 1.829 122.491 120.300 0.604 0.000 2.659 35 Y HA 0.685 5.264 4.550 0.048 0.000 0.333 35 Y C 0.132 176.240 175.900 0.347 0.000 1.064 35 Y CA -1.525 56.822 58.100 0.411 0.000 1.141 35 Y CB 1.879 40.581 38.460 0.403 0.000 1.316 35 Y HN 0.319 nan 8.280 nan 0.000 0.509 36 R N 0.605 121.301 120.500 0.327 0.000 2.725 36 R HA 0.720 5.088 4.340 0.047 0.000 0.277 36 R C -1.859 174.489 176.300 0.079 0.000 0.987 36 R CA -1.126 54.957 56.100 -0.028 0.000 0.901 36 R CB 2.219 32.303 30.300 -0.360 0.000 1.207 36 R HN 0.639 nan 8.270 nan 0.000 0.463 37 Q N 1.448 121.269 119.800 0.034 0.000 2.323 37 Q HA 0.349 4.717 4.340 0.047 0.000 0.271 37 Q C -1.700 174.308 176.000 0.012 0.000 1.048 37 Q CA -0.596 55.256 55.803 0.082 0.000 0.792 37 Q CB 2.347 31.203 28.738 0.197 0.000 1.280 37 Q HN 0.706 nan 8.270 nan 0.000 0.441 38 D N 3.185 123.597 120.400 0.020 0.000 2.649 38 D HA 0.206 4.874 4.640 0.047 0.000 0.249 38 D C -0.620 175.639 176.300 -0.068 0.000 1.112 38 D CA -0.538 53.436 54.000 -0.043 0.000 0.850 38 D CB 1.903 42.659 40.800 -0.073 0.000 1.399 38 D HN 0.586 nan 8.370 nan 0.000 0.503 39 T N 1.009 115.517 114.554 -0.076 0.000 2.723 39 T HA 0.110 4.488 4.350 0.047 0.000 0.260 39 T C 1.519 176.177 174.700 -0.069 0.000 1.019 39 T CA 1.476 63.544 62.100 -0.053 0.000 1.155 39 T CB 0.180 69.025 68.868 -0.038 0.000 1.024 39 T HN 0.790 nan 8.240 nan 0.000 0.491 40 G N 2.729 111.546 108.800 0.028 0.000 2.302 40 G HA2 -0.284 3.705 3.960 0.047 0.000 0.263 40 G HA3 -0.284 3.705 3.960 0.047 0.000 0.263 40 G C 0.129 175.181 174.900 0.254 0.000 0.995 40 G CA 0.717 45.885 45.100 0.112 0.000 0.622 40 G HN 0.905 nan 8.290 nan 0.000 0.538 41 H N 0.329 119.403 119.070 0.006 0.000 2.517 41 H HA 0.524 5.109 4.556 0.048 0.000 0.346 41 H C 1.195 176.519 175.328 -0.007 0.000 1.222 41 H CA -0.899 55.152 56.048 0.004 0.000 1.314 41 H CB 1.175 30.946 29.762 0.016 0.000 1.609 41 H HN 0.345 nan 8.280 nan 0.000 0.571 42 G N 0.135 109.003 108.800 0.113 0.000 2.563 42 G HA2 0.273 4.262 3.960 0.047 0.000 0.283 42 G HA3 0.273 4.262 3.960 0.047 0.000 0.283 42 G C -0.826 174.098 174.900 0.040 0.000 1.309 42 G CA -0.580 44.542 45.100 0.036 0.000 1.022 42 G HN 0.329 nan 8.290 nan 0.000 0.501 43 L N 0.173 121.387 121.223 -0.015 0.000 2.261 43 L HA 0.495 4.864 4.340 0.047 0.000 0.289 43 L C 0.394 177.332 176.870 0.114 0.000 1.059 43 L CA -0.264 54.573 54.840 -0.005 0.000 0.816 43 L CB 0.272 42.206 42.059 -0.207 0.000 1.191 43 L HN 0.410 nan 8.230 nan 0.000 0.431 44 R N 4.329 124.959 120.500 0.217 0.000 2.562 44 R HA 0.499 4.868 4.340 0.047 0.000 0.298 44 R C -1.229 175.310 176.300 0.398 0.000 0.961 44 R CA -1.173 55.083 56.100 0.260 0.000 0.881 44 R CB 1.850 32.244 30.300 0.156 0.000 1.159 44 R HN 0.494 nan 8.270 nan 0.000 0.450 45 L N 4.238 125.673 121.223 0.354 0.000 2.313 45 L HA 0.221 4.589 4.340 0.047 0.000 0.282 45 L C 0.420 177.322 176.870 0.054 0.000 1.092 45 L CA 0.589 55.520 54.840 0.153 0.000 0.831 45 L CB 0.571 42.672 42.059 0.069 0.000 1.159 45 L HN 0.730 nan 8.230 nan 0.000 0.442 46 I N 3.526 124.095 120.570 -0.002 0.000 2.499 46 I HA 0.112 4.311 4.170 0.047 0.000 0.243 46 I C 0.273 176.246 176.117 -0.239 0.000 1.085 46 I CA 0.067 61.275 61.300 -0.154 0.000 1.422 46 I CB -0.016 37.819 38.000 -0.275 0.000 1.165 46 I HN 0.518 nan 8.210 nan 0.000 0.440 47 H N -0.962 118.212 119.070 0.174 0.000 2.980 47 H HA 0.464 5.049 4.556 0.047 0.000 0.367 47 H C -1.591 174.015 175.328 0.463 0.000 1.206 47 H CA -0.561 55.652 56.048 0.275 0.000 1.126 47 H CB 2.334 32.218 29.762 0.203 0.000 1.838 47 H HN 0.021 nan 8.280 nan 0.000 0.552 48 Y N -1.322 119.144 120.300 0.276 0.000 2.689 48 Y HA 0.639 5.218 4.550 0.047 0.000 0.333 48 Y C -1.034 174.614 175.900 -0.419 0.000 1.190 48 Y CA -1.133 56.884 58.100 -0.139 0.000 1.063 48 Y CB 1.439 39.701 38.460 -0.329 0.000 1.294 48 Y HN 0.476 nan 8.280 nan 0.000 0.466 49 S N -0.010 115.155 115.700 -0.891 0.000 2.546 49 S HA 0.450 4.948 4.470 0.047 0.000 0.272 49 S C -1.360 172.849 174.600 -0.652 0.000 1.140 49 S CA -0.551 57.149 58.200 -0.833 0.000 0.920 49 S CB 0.542 63.208 63.200 -0.890 0.000 1.083 49 S HN 0.637 nan 8.310 nan 0.000 0.476 50 Y N 3.019 123.133 120.300 -0.310 0.000 2.490 50 Y HA 0.476 5.055 4.550 0.048 0.000 0.281 50 Y C 1.504 177.306 175.900 -0.165 0.000 1.174 50 Y CA 0.519 58.507 58.100 -0.185 0.000 1.295 50 Y CB 0.320 38.714 38.460 -0.110 0.000 1.062 50 Y HN 0.946 nan 8.280 nan 0.000 0.522 51 G N -1.241 107.511 108.800 -0.079 0.000 2.328 51 G HA2 0.435 4.423 3.960 0.047 0.000 0.299 51 G HA3 0.435 4.423 3.960 0.047 0.000 0.299 51 G C -1.296 173.558 174.900 -0.076 0.000 1.435 51 G CA -0.726 44.335 45.100 -0.065 0.000 0.865 51 G HN 0.196 nan 8.290 nan 0.000 0.601 52 A N -0.712 122.078 122.820 -0.050 0.000 2.587 52 A HA 0.548 4.896 4.320 0.047 0.000 0.233 52 A C 1.845 179.416 177.584 -0.022 0.000 1.049 52 A CA 2.089 54.107 52.037 -0.031 0.000 0.754 52 A CB -0.289 18.701 19.000 -0.017 0.000 0.977 52 A HN 2.906 nan 8.150 nan 0.000 0.509 53 G N 0.798 109.591 108.800 -0.011 0.000 2.143 53 G HA2 0.039 4.027 3.960 0.047 0.000 0.248 53 G HA3 0.039 4.027 3.960 0.047 0.000 0.248 53 G C 0.250 175.141 174.900 -0.015 0.000 0.991 53 G CA 0.976 46.071 45.100 -0.008 0.000 0.689 53 G HN 2.606 nan 8.290 nan 0.000 0.522 54 S N -1.757 113.925 115.700 -0.029 0.000 2.565 54 S HA 0.895 5.393 4.470 0.047 0.000 0.269 54 S C -0.696 173.852 174.600 -0.086 0.000 1.153 54 S CA 0.468 58.641 58.200 -0.045 0.000 0.835 54 S CB 2.570 65.749 63.200 -0.035 0.000 1.122 54 S HN 1.896 nan 8.310 nan 0.000 0.462 55 T N -1.103 113.389 114.554 -0.103 0.000 2.843 55 T HA 0.807 5.186 4.350 0.047 0.000 0.302 55 T C -1.915 172.645 174.700 -0.234 0.000 1.232 55 T CA -0.795 61.217 62.100 -0.147 0.000 1.009 55 T CB 2.049 70.917 68.868 0.001 0.000 1.254 55 T HN 0.627 nan 8.240 nan 0.000 0.504 56 E N 0.799 120.756 120.200 -0.406 0.000 2.266 56 E HA 0.406 4.785 4.350 0.047 0.000 0.268 56 E C -0.890 175.660 176.600 -0.083 0.000 0.879 56 E CA -0.922 55.208 56.400 -0.450 0.000 0.762 56 E CB 2.535 31.505 29.700 -1.217 0.000 1.199 56 E HN 0.594 nan 8.360 nan 0.000 0.422 57 K N 0.880 121.348 120.400 0.114 0.000 2.368 57 K HA 0.297 4.646 4.320 0.047 0.000 0.282 57 K C 0.717 177.464 176.600 0.246 0.000 1.035 57 K CA 0.006 56.439 56.287 0.244 0.000 0.973 57 K CB 0.829 33.430 32.500 0.168 0.000 0.957 57 K HN 0.607 nan 8.250 nan 0.000 0.474 58 G N 1.583 110.479 108.800 0.160 0.000 2.783 58 G HA2 -0.052 3.937 3.960 0.047 0.000 0.182 58 G HA3 -0.052 3.937 3.960 0.047 0.000 0.182 58 G C 0.217 175.173 174.900 0.093 0.000 1.516 58 G CA -0.170 45.039 45.100 0.183 0.000 1.079 58 G HN 0.591 nan 8.290 nan 0.000 0.573 59 D N -0.293 120.146 120.400 0.065 0.000 2.240 59 D HA -0.003 4.665 4.640 0.047 0.000 0.206 59 D C 1.345 177.677 176.300 0.053 0.000 0.963 59 D CA 0.799 54.837 54.000 0.064 0.000 0.863 59 D CB 0.342 41.185 40.800 0.072 0.000 0.973 59 D HN 0.389 nan 8.370 nan 0.000 0.501 60 I N -1.894 118.697 120.570 0.036 0.000 2.925 60 I HA 0.309 4.507 4.170 0.047 0.000 0.296 60 I C -2.234 173.903 176.117 0.034 0.000 1.413 60 I CA -1.602 59.732 61.300 0.057 0.000 0.932 60 I CB 1.846 39.902 38.000 0.093 0.000 1.873 60 I HN -0.332 nan 8.210 nan 0.000 0.619 61 P HA 0.001 nan 4.420 nan 0.000 0.224 61 P C -0.044 177.350 177.300 0.157 0.000 1.157 61 P CA 0.490 63.529 63.100 -0.102 0.000 0.799 61 P CB 0.035 31.659 31.700 -0.127 0.000 0.809 62 D N 0.942 121.427 120.400 0.141 0.000 2.531 62 D HA 0.325 4.994 4.640 0.047 0.000 0.239 62 D C 1.291 177.639 176.300 0.079 0.000 1.144 62 D CA 2.032 56.100 54.000 0.113 0.000 0.869 62 D CB -0.326 40.520 40.800 0.077 0.000 1.160 62 D HN 0.306 nan 8.370 nan 0.000 0.484 66 K N 1.311 121.803 120.400 0.153 0.000 2.350 66 K HA 0.994 5.343 4.320 0.047 0.000 0.241 66 K C -1.117 175.327 176.600 -0.260 0.000 0.994 66 K CA -1.187 55.060 56.287 -0.065 0.000 0.839 66 K CB 2.596 35.056 32.500 -0.068 0.000 1.244 66 K HN 0.678 nan 8.250 nan 0.000 0.443 67 A N 0.520 123.085 122.820 -0.425 0.000 2.539 67 A HA 0.730 5.078 4.320 0.047 0.000 0.296 67 A C -1.342 176.133 177.584 -0.182 0.000 1.073 67 A CA -0.690 51.114 52.037 -0.387 0.000 0.700 67 A CB 1.677 20.371 19.000 -0.510 0.000 1.296 67 A HN 0.651 nan 8.150 nan 0.000 0.405 68 S N 0.152 115.797 115.700 -0.091 0.000 2.536 68 S HA 0.733 5.231 4.470 0.047 0.000 0.271 68 S C -0.908 173.818 174.600 0.209 0.000 1.134 68 S CA -0.753 57.471 58.200 0.040 0.000 0.897 68 S CB 1.862 65.059 63.200 -0.006 0.000 1.094 68 S HN 0.950 nan 8.310 nan 0.000 0.473 69 R N 2.613 123.231 120.500 0.197 0.000 2.724 69 R HA 0.470 4.838 4.340 0.047 0.000 0.284 69 R C -1.964 174.386 176.300 0.083 0.000 1.481 69 R CA -2.108 54.110 56.100 0.197 0.000 1.652 69 R CB 0.520 30.871 30.300 0.084 0.000 1.175 69 R HN 0.559 nan 8.270 nan 0.000 0.613 70 P HA -0.107 nan 4.420 nan 0.000 0.221 70 P C -0.456 176.860 177.300 0.028 0.000 1.145 70 P CA 0.928 64.052 63.100 0.040 0.000 0.795 70 P CB 0.377 32.100 31.700 0.038 0.000 0.775 71 S N -2.927 112.792 115.700 0.032 0.000 2.703 71 S HA 0.254 4.752 4.470 0.047 0.000 0.273 71 S C 0.803 175.405 174.600 0.004 0.000 1.178 71 S CA -0.587 57.621 58.200 0.014 0.000 0.838 71 S CB 1.358 64.566 63.200 0.013 0.000 1.178 71 S HN -0.133 nan 8.310 nan 0.000 0.494 72 Q N 0.606 120.401 119.800 -0.008 0.000 2.079 72 Q HA -0.027 4.341 4.340 0.047 0.000 0.200 72 Q C 1.404 177.393 176.000 -0.019 0.000 0.974 72 Q CA 2.477 58.267 55.803 -0.021 0.000 0.840 72 Q CB -0.422 28.305 28.738 -0.018 0.000 0.898 72 Q HN 0.753 nan 8.270 nan 0.000 0.430 73 E N 0.146 120.342 120.200 -0.007 0.000 2.152 73 E HA -0.033 4.346 4.350 0.047 0.000 0.192 73 E C 0.119 176.734 176.600 0.025 0.000 0.983 73 E CA 0.614 57.012 56.400 -0.004 0.000 0.818 73 E CB 0.079 29.775 29.700 -0.005 0.000 0.758 73 E HN 0.418 nan 8.360 nan 0.000 0.467 74 Q N -0.459 119.373 119.800 0.054 0.000 2.306 74 Q HA 0.444 4.812 4.340 0.047 0.000 0.265 74 Q C -1.496 174.637 176.000 0.222 0.000 1.022 74 Q CA -0.717 55.153 55.803 0.111 0.000 0.853 74 Q CB 0.963 29.756 28.738 0.092 0.000 1.327 74 Q HN 0.083 nan 8.270 nan 0.000 0.449 75 F N 1.702 121.684 119.950 0.052 0.000 2.653 75 F HA 0.435 4.991 4.527 0.047 0.000 0.327 75 F C -1.553 174.447 175.800 0.333 0.000 1.195 75 F CA -0.510 57.553 58.000 0.105 0.000 0.993 75 F CB 1.725 40.727 39.000 0.005 0.000 1.259 75 F HN 0.450 nan 8.300 nan 0.000 0.478 76 S N 5.643 121.371 115.700 0.046 0.000 2.549 76 S HA 0.745 5.243 4.470 0.047 0.000 0.297 76 S C -1.364 173.023 174.600 -0.356 0.000 1.115 76 S CA -0.642 57.549 58.200 -0.016 0.000 1.059 76 S CB 2.086 65.268 63.200 -0.030 0.000 1.046 76 S HN 0.605 nan 8.310 nan 0.000 0.506 77 L N 3.118 123.989 121.223 -0.587 0.000 2.319 77 L HA 0.631 4.999 4.340 0.047 0.000 0.281 77 L C -1.607 174.987 176.870 -0.460 0.000 1.005 77 L CA -0.369 54.001 54.840 -0.784 0.000 0.828 77 L CB 0.614 41.744 42.059 -1.548 0.000 1.227 77 L HN 0.554 nan 8.230 nan 0.000 0.415 78 I N 5.725 126.138 120.570 -0.261 0.000 2.412 78 I HA 0.402 4.601 4.170 0.047 0.000 0.296 78 I C -0.918 175.137 176.117 -0.102 0.000 0.987 78 I CA -0.349 60.849 61.300 -0.170 0.000 1.180 78 I CB 1.636 39.559 38.000 -0.127 0.000 1.340 78 I HN 0.327 nan 8.210 nan 0.000 0.455 79 L N 6.355 127.502 121.223 -0.126 0.000 2.337 79 L HA 0.399 4.768 4.340 0.047 0.000 0.269 79 L C 1.228 178.029 176.870 -0.115 0.000 1.018 79 L CA -0.074 54.682 54.840 -0.141 0.000 0.876 79 L CB 0.871 42.828 42.059 -0.170 0.000 1.236 79 L HN 0.482 nan 8.230 nan 0.000 0.436 80 E N 2.669 122.810 120.200 -0.098 0.000 2.077 80 E HA -0.001 4.377 4.350 0.047 0.000 0.193 80 E C 0.238 176.797 176.600 -0.068 0.000 0.989 80 E CA 1.302 57.659 56.400 -0.073 0.000 0.800 80 E CB 0.177 29.843 29.700 -0.057 0.000 0.746 80 E HN 0.431 nan 8.360 nan 0.000 0.452 81 L N 0.806 121.980 121.223 -0.082 0.000 2.470 81 L HA 0.388 4.756 4.340 0.047 0.000 0.253 81 L C -0.374 176.449 176.870 -0.079 0.000 1.163 81 L CA -0.793 54.008 54.840 -0.066 0.000 0.932 81 L CB 1.457 43.484 42.059 -0.054 0.000 1.213 81 L HN -0.164 nan 8.230 nan 0.000 0.485 82 A N 1.541 124.319 122.820 -0.071 0.000 2.565 82 A HA 0.419 4.767 4.320 0.047 0.000 0.237 82 A C 0.632 178.195 177.584 -0.035 0.000 1.053 82 A CA 0.603 52.602 52.037 -0.063 0.000 0.755 82 A CB -0.015 18.963 19.000 -0.037 0.000 0.980 82 A HN 0.619 nan 8.150 nan 0.000 0.506 83 T N 0.082 114.619 114.554 -0.029 0.000 2.906 83 T HA 0.618 4.997 4.350 0.047 0.000 0.295 83 T C -2.405 172.315 174.700 0.035 0.000 1.061 83 T CA -1.730 60.370 62.100 -0.000 0.000 1.000 83 T CB 1.884 70.742 68.868 -0.015 0.000 1.103 83 T HN 0.198 nan 8.240 nan 0.000 0.486 84 P HA -0.158 nan 4.420 nan 0.000 0.217 84 P C 1.815 179.166 177.300 0.085 0.000 1.148 84 P CA 1.508 64.657 63.100 0.082 0.000 0.828 84 P CB -0.050 31.701 31.700 0.086 0.000 0.783 85 S N -1.124 114.617 115.700 0.069 0.000 2.469 85 S HA -0.177 4.322 4.470 0.047 0.000 0.238 85 S C 1.668 176.333 174.600 0.108 0.000 0.998 85 S CA 0.876 59.123 58.200 0.078 0.000 0.957 85 S CB -1.024 62.214 63.200 0.063 0.000 0.764 85 S HN 0.290 nan 8.310 nan 0.000 0.514 86 Q N 0.947 120.817 119.800 0.116 0.000 2.403 86 Q HA 0.160 4.529 4.340 0.047 0.000 0.203 86 Q C -0.220 175.941 176.000 0.269 0.000 0.932 86 Q CA 0.094 56.027 55.803 0.217 0.000 0.945 86 Q CB 0.076 28.894 28.738 0.133 0.000 1.045 86 Q HN 0.409 nan 8.270 nan 0.000 0.511 87 T N 0.885 115.543 114.554 0.173 0.000 2.888 87 T HA 0.251 4.630 4.350 0.047 0.000 0.301 87 T C -0.109 174.657 174.700 0.111 0.000 1.001 87 T CA 0.258 62.455 62.100 0.162 0.000 1.147 87 T CB 0.799 69.744 68.868 0.129 0.000 0.931 87 T HN 0.118 nan 8.240 nan 0.000 0.541 88 S N 2.070 117.822 115.700 0.087 0.000 2.655 88 S HA 0.375 4.874 4.470 0.047 0.000 0.263 88 S C -1.867 172.657 174.600 -0.128 0.000 1.091 88 S CA -0.759 57.390 58.200 -0.085 0.000 0.865 88 S CB 0.466 63.502 63.200 -0.273 0.000 1.146 88 S HN 0.395 nan 8.310 nan 0.000 0.482 89 V N 2.839 122.618 119.914 -0.224 0.000 2.357 89 V HA 0.515 4.663 4.120 0.047 0.000 0.284 89 V C -1.337 174.561 176.094 -0.328 0.000 1.018 89 V CA -0.343 61.824 62.300 -0.222 0.000 0.841 89 V CB 0.651 32.359 31.823 -0.192 0.000 0.991 89 V HN 0.724 nan 8.190 nan 0.000 0.437 90 Y N 4.574 124.789 120.300 -0.143 0.000 2.323 90 Y HA 0.627 5.205 4.550 0.047 0.000 0.331 90 Y C -0.241 175.674 175.900 0.024 0.000 1.092 90 Y CA -0.502 57.639 58.100 0.067 0.000 1.150 90 Y CB 1.257 39.784 38.460 0.111 0.000 1.200 90 Y HN 0.492 nan 8.280 nan 0.000 0.472 91 F N 1.900 122.199 119.950 0.582 0.000 2.507 91 F HA 0.504 5.060 4.527 0.047 0.000 0.325 91 F C -0.084 175.942 175.800 0.377 0.000 1.116 91 F CA -0.990 57.286 58.000 0.460 0.000 0.930 91 F CB 1.267 40.515 39.000 0.415 0.000 1.146 91 F HN 0.474 nan 8.300 nan 0.000 0.447 92 c N 2.900 121.614 118.600 0.191 0.000 2.399 92 c HA 0.985 5.584 4.570 0.047 0.000 0.348 92 c C -0.450 173.648 174.090 0.012 0.000 1.183 92 c CA -0.101 56.042 56.329 -0.310 0.000 2.023 92 c CB 0.353 42.358 42.510 -0.842 0.000 2.361 92 c HN 1.014 nan 8.230 nan 0.000 0.521 93 A N 2.517 125.310 122.820 -0.046 0.000 2.604 93 A HA 0.772 5.121 4.320 0.047 0.000 0.295 93 A C -0.651 177.002 177.584 0.115 0.000 1.067 93 A CA 0.014 52.002 52.037 -0.081 0.000 0.683 93 A CB 1.180 19.850 19.000 -0.550 0.000 1.281 93 A HN 1.692 nan 8.150 nan 0.000 0.407 94 S N 0.149 115.949 115.700 0.167 0.000 2.568 94 S HA 0.913 5.411 4.470 0.047 0.000 0.302 94 S C -0.057 174.786 174.600 0.405 0.000 1.082 94 S CA -0.126 58.245 58.200 0.285 0.000 1.009 94 S CB 1.848 65.213 63.200 0.274 0.000 1.069 94 S HN 2.213 nan 8.310 nan 0.000 0.500 95 G N 0.109 109.110 108.800 0.335 0.000 2.719 95 G HA2 0.642 4.630 3.960 0.047 0.000 0.298 95 G HA3 0.642 4.630 3.960 0.047 0.000 0.298 95 G C -0.149 174.572 174.900 -0.299 0.000 1.433 95 G CA -0.461 44.693 45.100 0.090 0.000 1.034 95 G HN 1.004 nan 8.290 nan 0.000 0.517 96 G N -0.288 108.132 108.800 -0.633 0.000 2.535 96 G HA2 0.687 4.675 3.960 0.047 0.000 0.303 96 G HA3 0.687 4.675 3.960 0.047 0.000 0.303 96 G C 1.059 175.867 174.900 -0.153 0.000 1.237 96 G CA 0.406 45.203 45.100 -0.504 0.000 0.986 96 G HN 1.914 nan 8.290 nan 0.000 0.494 97 G N -0.661 108.094 108.800 -0.074 0.000 2.651 97 G HA2 -0.047 3.941 3.960 0.047 0.000 0.315 97 G HA3 -0.047 3.941 3.960 0.047 0.000 0.315 97 G C 1.504 176.400 174.900 -0.006 0.000 1.258 97 G CA 2.407 47.490 45.100 -0.028 0.000 1.002 97 G HN 1.646 nan 8.290 nan 0.000 0.551 98 R N 0.304 120.802 120.500 -0.004 0.000 2.240 98 R HA 0.531 4.900 4.340 0.047 0.000 0.203 98 R C 2.894 179.224 176.300 0.050 0.000 1.011 98 R CA 1.792 57.904 56.100 0.020 0.000 1.007 98 R CB -0.801 29.498 30.300 -0.003 0.000 0.911 98 R HN 2.848 nan 8.270 nan 0.000 0.468 99 G N 0.474 109.283 108.800 0.015 0.000 2.142 99 G HA2 -0.216 3.773 3.960 0.047 0.000 0.225 99 G HA3 -0.216 3.773 3.960 0.047 0.000 0.225 99 G C 0.380 175.173 174.900 -0.178 0.000 1.015 99 G CA 0.593 45.706 45.100 0.022 0.000 0.716 99 G HN 1.355 nan 8.290 nan 0.000 0.508 100 S N -1.105 114.487 115.700 -0.179 0.000 2.634 100 S HA 0.585 5.083 4.470 0.047 0.000 0.261 100 S C 1.165 175.585 174.600 -0.301 0.000 1.271 100 S CA -0.011 58.023 58.200 -0.276 0.000 0.985 100 S CB 0.811 63.924 63.200 -0.145 0.000 0.968 100 S HN 0.246 nan 8.310 nan 0.000 0.568 101 Y N 0.875 121.107 120.300 -0.113 0.000 2.207 101 Y HA 0.056 4.635 4.550 0.048 0.000 0.287 101 Y C 2.032 177.857 175.900 -0.126 0.000 1.156 101 Y CA 0.832 58.869 58.100 -0.105 0.000 1.182 101 Y CB -1.305 37.109 38.460 -0.076 0.000 0.979 101 Y HN 0.837 nan 8.280 nan 0.000 0.521 106 Q N 0.073 119.727 119.800 -0.244 0.000 2.215 106 Q HA 0.613 4.981 4.340 0.047 0.000 0.256 106 Q C -1.040 174.710 176.000 -0.416 0.000 0.972 106 Q CA -0.448 55.219 55.803 -0.226 0.000 0.889 106 Q CB 1.497 30.038 28.738 -0.328 0.000 1.281 106 Q HN -0.045 nan 8.270 nan 0.000 0.456 107 F N 1.191 121.111 119.950 -0.049 0.000 2.612 107 F HA 0.381 4.936 4.527 0.047 0.000 0.332 107 F C -0.871 174.910 175.800 -0.031 0.000 1.167 107 F CA -0.619 57.419 58.000 0.064 0.000 0.970 107 F CB 0.866 39.935 39.000 0.114 0.000 1.234 107 F HN 0.397 nan 8.300 nan 0.000 0.453 108 F N 1.320 121.367 119.950 0.161 0.000 2.380 108 F HA 0.611 5.167 4.527 0.048 0.000 0.325 108 F C 1.172 177.072 175.800 0.167 0.000 1.136 108 F CA -0.499 57.583 58.000 0.137 0.000 1.171 108 F CB 0.591 39.590 39.000 -0.001 0.000 1.230 108 F HN 0.483 nan 8.300 nan 0.000 0.554 109 G N 0.818 109.844 108.800 0.376 0.000 2.557 109 G HA2 0.357 4.345 3.960 0.047 0.000 0.292 109 G HA3 0.357 4.345 3.960 0.047 0.000 0.292 109 G C -1.884 173.229 174.900 0.356 0.000 1.237 109 G CA -1.059 44.204 45.100 0.270 0.000 0.978 109 G HN 0.465 nan 8.290 nan 0.000 0.498 110 P HA 0.126 nan 4.420 nan 0.000 0.225 110 P C 0.839 178.260 177.300 0.201 0.000 1.156 110 P CA 1.325 64.553 63.100 0.214 0.000 0.787 110 P CB 0.227 31.990 31.700 0.106 0.000 0.802 111 G N -1.145 107.697 108.800 0.071 0.000 2.629 111 G HA2 -0.011 3.977 3.960 0.047 0.000 0.686 111 G HA3 -0.011 3.977 3.960 0.047 0.000 0.686 111 G C -1.078 173.692 174.900 -0.218 0.000 1.232 111 G CA -0.711 44.144 45.100 -0.408 0.000 0.803 111 G HN 0.165 nan 8.290 nan 0.000 0.638 112 T N 1.723 116.146 114.554 -0.218 0.000 2.881 112 T HA 0.630 5.009 4.350 0.047 0.000 0.290 112 T C 0.118 174.736 174.700 -0.137 0.000 1.000 112 T CA -0.774 61.261 62.100 -0.110 0.000 0.978 112 T CB 1.413 70.298 68.868 0.029 0.000 0.997 112 T HN 0.652 nan 8.240 nan 0.000 0.443 113 R N 2.243 122.589 120.500 -0.256 0.000 2.207 113 R HA 0.536 4.904 4.340 0.047 0.000 0.334 113 R C -1.077 175.073 176.300 -0.250 0.000 1.013 113 R CA -0.847 55.051 56.100 -0.338 0.000 0.858 113 R CB 1.044 30.916 30.300 -0.714 0.000 1.094 113 R HN 0.299 nan 8.270 nan 0.000 0.457 114 L N 2.114 123.348 121.223 0.018 0.000 2.333 114 L HA 0.447 4.816 4.340 0.047 0.000 0.280 114 L C -0.886 176.093 176.870 0.181 0.000 1.004 114 L CA 0.064 54.974 54.840 0.117 0.000 0.820 114 L CB 2.343 44.493 42.059 0.152 0.000 1.247 114 L HN 0.457 nan 8.230 nan 0.000 0.416 115 T N 4.337 119.007 114.554 0.193 0.000 2.841 115 T HA 0.675 5.053 4.350 0.047 0.000 0.285 115 T C -0.828 173.941 174.700 0.115 0.000 0.991 115 T CA -0.376 61.815 62.100 0.152 0.000 0.966 115 T CB 1.620 70.547 68.868 0.099 0.000 0.962 115 T HN 0.347 nan 8.240 nan 0.000 0.438 116 V N 3.257 123.243 119.914 0.119 0.000 2.769 116 V HA 0.373 4.522 4.120 0.047 0.000 0.312 116 V C 1.355 177.528 176.094 0.132 0.000 1.058 116 V CA -0.713 61.650 62.300 0.105 0.000 0.952 116 V CB 1.956 33.828 31.823 0.083 0.000 1.019 116 V HN 1.026 nan 8.190 nan 0.000 0.445 117 E N 1.471 121.743 120.200 0.121 0.000 2.190 117 E HA 0.059 4.437 4.350 0.047 0.000 0.191 117 E C -0.400 176.229 176.600 0.048 0.000 0.978 117 E CA 0.539 56.982 56.400 0.072 0.000 0.839 117 E CB 0.345 30.084 29.700 0.065 0.000 0.787 117 E HN 0.834 nan 8.360 nan 0.000 0.473 118 D N -0.357 120.076 120.400 0.055 0.000 2.648 118 D HA 0.111 4.780 4.640 0.047 0.000 0.244 118 D C 0.290 176.633 176.300 0.071 0.000 1.244 118 D CA -0.732 53.286 54.000 0.030 0.000 0.772 118 D CB 0.578 41.362 40.800 -0.027 0.000 1.379 118 D HN 0.045 nan 8.370 nan 0.000 0.428 119 L N -0.163 121.113 121.223 0.088 0.000 2.554 119 L HA 0.169 4.537 4.340 0.047 0.000 0.226 119 L C 1.918 178.954 176.870 0.276 0.000 1.137 119 L CA 0.092 55.056 54.840 0.207 0.000 0.863 119 L CB -0.334 41.890 42.059 0.276 0.000 0.985 119 L HN 0.174 nan 8.230 nan 0.000 0.451 120 R N 0.144 120.669 120.500 0.042 0.000 2.357 120 R HA -0.106 4.262 4.340 0.047 0.000 0.202 120 R C 1.830 178.186 176.300 0.093 0.000 1.047 120 R CA 0.693 56.785 56.100 -0.013 0.000 1.034 120 R CB -0.106 30.070 30.300 -0.207 0.000 0.875 120 R HN 0.523 nan 8.270 nan 0.000 0.473 121 Q N -0.541 119.309 119.800 0.084 0.000 2.339 121 Q HA 0.092 4.460 4.340 0.047 0.000 0.205 121 Q C 0.144 176.300 176.000 0.261 0.000 0.925 121 Q CA 0.047 55.831 55.803 -0.032 0.000 0.898 121 Q CB 0.626 29.186 28.738 -0.296 0.000 1.013 121 Q HN 0.050 nan 8.270 nan 0.000 0.504 122 V N 2.576 122.740 119.914 0.417 0.000 2.584 122 V HA -0.027 4.121 4.120 0.047 0.000 0.303 122 V C 0.082 176.371 176.094 0.324 0.000 1.035 122 V CA 0.737 63.309 62.300 0.454 0.000 1.172 122 V CB 0.370 32.400 31.823 0.345 0.000 0.896 122 V HN 0.199 nan 8.190 nan 0.000 0.486 123 T N 7.560 122.305 114.554 0.318 0.000 2.971 123 T HA 0.410 4.789 4.350 0.047 0.000 0.304 123 T C -2.683 171.795 174.700 -0.370 0.000 1.038 123 T CA -0.986 61.142 62.100 0.048 0.000 1.007 123 T CB 2.270 71.184 68.868 0.078 0.000 1.055 123 T HN 0.475 nan 8.240 nan 0.000 0.451 124 P HA 0.261 nan 4.420 nan 0.000 0.271 124 P C -2.687 174.261 177.300 -0.588 0.000 1.233 124 P CA -1.242 61.191 63.100 -1.110 0.000 0.789 124 P CB -0.202 31.180 31.700 -0.530 0.000 0.951 125 P HA 0.289 nan 4.420 nan 0.000 0.280 125 P C -0.861 176.399 177.300 -0.067 0.000 1.272 125 P CA -0.493 62.548 63.100 -0.099 0.000 0.819 125 P CB 1.070 32.704 31.700 -0.110 0.000 1.122 126 K N 0.864 121.277 120.400 0.021 0.000 2.265 126 K HA 0.457 4.806 4.320 0.047 0.000 0.267 126 K C -1.344 175.251 176.600 -0.007 0.000 0.994 126 K CA -0.707 55.578 56.287 -0.004 0.000 0.860 126 K CB 0.874 33.383 32.500 0.015 0.000 1.099 126 K HN 0.184 nan 8.250 nan 0.000 0.448 127 V N 2.847 122.729 119.914 -0.054 0.000 2.555 127 V HA 0.467 4.615 4.120 0.047 0.000 0.302 127 V C -0.774 175.240 176.094 -0.133 0.000 1.038 127 V CA -0.694 61.550 62.300 -0.094 0.000 0.887 127 V CB 1.859 33.609 31.823 -0.120 0.000 0.991 127 V HN 0.862 nan 8.190 nan 0.000 0.434 128 S N 4.536 120.101 115.700 -0.225 0.000 2.546 128 S HA 0.687 5.186 4.470 0.047 0.000 0.274 128 S C -1.021 173.215 174.600 -0.606 0.000 1.121 128 S CA -0.561 57.408 58.200 -0.384 0.000 0.887 128 S CB 2.008 64.941 63.200 -0.446 0.000 1.094 128 S HN 0.619 nan 8.310 nan 0.000 0.474 129 L N 2.755 123.661 121.223 -0.528 0.000 2.329 129 L HA 0.675 5.044 4.340 0.047 0.000 0.279 129 L C -1.824 174.832 176.870 -0.357 0.000 1.014 129 L CA -0.794 53.827 54.840 -0.366 0.000 0.814 129 L CB 0.998 43.013 42.059 -0.074 0.000 1.257 129 L HN 0.709 nan 8.230 nan 0.000 0.424 130 F N 1.520 121.521 119.950 0.084 0.000 2.518 130 F HA 0.414 4.964 4.527 0.039 0.000 0.323 130 F C 0.772 176.564 175.800 -0.013 0.000 1.129 130 F CA -0.876 57.154 58.000 0.051 0.000 0.920 130 F CB 1.753 40.775 39.000 0.036 0.000 1.160 130 F HN 0.554 nan 8.300 nan 0.000 0.440 131 E N 3.882 124.216 120.200 0.223 0.000 2.404 131 E HA 0.273 4.651 4.350 0.047 0.000 0.261 131 E C -2.541 173.993 176.600 -0.109 0.000 1.074 131 E CA -1.920 54.504 56.400 0.039 0.000 0.917 131 E CB -0.594 nan 29.700 nan 0.000 0.965 131 E HN 0.373 nan 8.360 nan 0.000 0.433 132 P HA 0.032 nan 4.420 nan 0.000 0.267 132 P C 0.022 177.260 177.300 -0.102 0.000 1.200 132 P CA 0.240 63.145 63.100 -0.325 0.000 0.772 132 P CB 0.538 31.883 31.700 -0.593 0.000 0.855 133 S N 0.407 116.062 115.700 -0.076 0.000 2.558 133 S HA 0.135 4.634 4.470 0.047 0.000 0.293 133 S C 1.650 176.263 174.600 0.021 0.000 1.292 133 S CA 0.329 58.516 58.200 -0.023 0.000 1.063 133 S CB 0.230 63.412 63.200 -0.030 0.000 0.831 133 S HN 0.662 nan 8.310 nan 0.000 0.499 134 K N 3.204 123.630 120.400 0.043 0.000 2.034 134 K HA -0.114 4.234 4.320 0.047 0.000 0.214 134 K C 2.575 179.215 176.600 0.067 0.000 1.051 134 K CA 2.395 58.725 56.287 0.072 0.000 0.931 134 K CB -1.743 nan 32.500 nan 0.000 0.715 134 K HN 1.144 nan 8.250 nan 0.000 0.446 135 A N 0.433 123.277 122.820 0.039 0.000 1.873 135 A HA 0.104 4.453 4.320 0.047 0.000 0.215 135 A C 2.555 180.157 177.584 0.029 0.000 1.186 135 A CA 2.477 54.534 52.037 0.033 0.000 0.616 135 A CB -1.121 nan 19.000 nan 0.000 0.823 135 A HN 0.859 nan 8.150 nan 0.000 0.442 136 E N -0.457 119.749 120.200 0.010 0.000 2.169 136 E HA -0.183 4.196 4.350 0.047 0.000 0.202 136 E C 2.199 178.802 176.600 0.005 0.000 1.016 136 E CA 3.242 59.637 56.400 -0.009 0.000 0.817 136 E CB -1.858 nan 29.700 nan 0.000 0.736 136 E HN 1.359 nan 8.360 nan 0.000 0.462 137 I N 1.023 121.619 120.570 0.044 0.000 2.099 137 I HA 0.210 4.409 4.170 0.047 0.000 0.239 137 I C 3.026 179.192 176.117 0.081 0.000 1.066 137 I CA 2.922 64.276 61.300 0.089 0.000 1.324 137 I CB -1.726 nan 38.000 nan 0.000 1.037 137 I HN 0.736 nan 8.210 nan 0.000 0.401 138 A N 0.772 123.647 122.820 0.093 0.000 1.908 138 A HA -0.178 4.171 4.320 0.047 0.000 0.211 138 A C 2.113 179.725 177.584 0.047 0.000 1.225 138 A CA 2.730 54.813 52.037 0.078 0.000 0.689 138 A CB -1.670 nan 19.000 nan 0.000 0.843 138 A HN 1.653 nan 8.150 nan 0.000 0.472 139 N N -0.689 118.030 118.700 0.032 0.000 2.441 139 N HA 0.392 5.161 4.740 0.047 0.000 0.225 139 N C 0.958 176.473 175.510 0.009 0.000 1.208 139 N CA 1.462 54.524 53.050 0.020 0.000 0.847 139 N CB -0.701 nan 38.487 nan 0.000 1.121 139 N HN 0.931 nan 8.380 nan 0.000 0.479 140 K N -0.923 119.481 120.400 0.007 0.000 2.399 140 K HA 0.217 4.566 4.320 0.047 0.000 0.196 140 K C 1.252 177.845 176.600 -0.013 0.000 1.117 140 K CA 0.969 57.250 56.287 -0.009 0.000 0.965 140 K CB -0.270 nan 32.500 nan 0.000 0.983 140 K HN 0.467 nan 8.250 nan 0.000 0.531 141 Q N -1.626 118.172 119.800 -0.004 0.000 2.177 141 Q HA -0.215 4.153 4.340 0.047 0.000 0.174 141 Q C -0.351 175.639 176.000 -0.016 0.000 0.609 141 Q CA 1.852 57.652 55.803 -0.005 0.000 1.453 141 Q CB -1.314 27.423 28.738 -0.001 0.000 1.591 141 Q HN 0.444 nan 8.270 nan 0.000 0.818 142 K N -0.262 120.119 120.400 -0.033 0.000 2.324 142 K HA 0.771 5.120 4.320 0.047 0.000 0.253 142 K C -1.170 175.377 176.600 -0.089 0.000 0.932 142 K CA 0.209 56.462 56.287 -0.055 0.000 0.799 142 K CB 1.992 34.451 32.500 -0.069 0.000 1.154 142 K HN 0.221 nan 8.250 nan 0.000 0.425 143 A N 1.527 124.277 122.820 -0.117 0.000 2.288 143 A HA 0.581 4.930 4.320 0.047 0.000 0.320 143 A C -0.656 176.727 177.584 -0.336 0.000 1.217 143 A CA -0.532 51.358 52.037 -0.246 0.000 0.840 143 A CB 0.903 19.756 19.000 -0.245 0.000 1.179 143 A HN 0.569 nan 8.150 nan 0.000 0.504 144 T N 3.442 117.773 114.554 -0.372 0.000 2.809 144 T HA 0.584 4.962 4.350 0.047 0.000 0.284 144 T C -0.682 173.776 174.700 -0.403 0.000 0.992 144 T CA -0.448 61.440 62.100 -0.352 0.000 0.957 144 T CB -0.166 68.568 68.868 -0.223 0.000 0.942 144 T HN 0.480 nan 8.240 nan 0.000 0.439 145 L N 4.717 125.664 121.223 -0.461 0.000 2.307 145 L HA 0.674 5.042 4.340 0.047 0.000 0.282 145 L C -0.397 176.433 176.870 -0.066 0.000 1.051 145 L CA -1.199 53.441 54.840 -0.334 0.000 0.804 145 L CB 1.816 43.631 42.059 -0.406 0.000 1.197 145 L HN 0.408 nan 8.230 nan 0.000 0.431 146 V N 2.165 122.152 119.914 0.122 0.000 2.384 146 V HA 0.251 4.399 4.120 0.047 0.000 0.287 146 V C -0.259 175.991 176.094 0.260 0.000 1.020 146 V CA -0.582 61.862 62.300 0.240 0.000 0.850 146 V CB 1.790 33.762 31.823 0.248 0.000 0.987 146 V HN 0.876 nan 8.190 nan 0.000 0.436 147 c N 7.188 125.972 118.600 0.307 0.000 2.329 147 c HA 0.835 5.434 4.570 0.047 0.000 0.329 147 c C -0.511 173.592 174.090 0.022 0.000 1.275 147 c CA -0.478 55.868 56.329 0.027 0.000 1.726 147 c CB 0.431 42.813 42.510 -0.215 0.000 2.291 147 c HN 0.832 nan 8.230 nan 0.000 0.514 148 L N 6.163 127.336 121.223 -0.083 0.000 2.381 148 L HA 0.833 5.202 4.340 0.047 0.000 0.274 148 L C -0.307 176.564 176.870 0.003 0.000 0.988 148 L CA -0.079 54.774 54.840 0.023 0.000 0.824 148 L CB 1.572 43.698 42.059 0.112 0.000 1.263 148 L HN 0.853 nan 8.230 nan 0.000 0.410 149 A N 5.695 128.567 122.820 0.086 0.000 2.343 149 A HA 0.973 5.321 4.320 0.047 0.000 0.316 149 A C -0.717 177.017 177.584 0.250 0.000 1.104 149 A CA -0.592 51.531 52.037 0.143 0.000 0.768 149 A CB 1.037 20.118 19.000 0.135 0.000 1.213 149 A HN 0.864 nan 8.150 nan 0.000 0.456 150 R N 0.532 121.159 120.500 0.212 0.000 2.766 150 R HA 0.741 5.110 4.340 0.047 0.000 0.270 150 R C 0.482 176.823 176.300 0.068 0.000 1.035 150 R CA -0.374 55.770 56.100 0.073 0.000 0.911 150 R CB 0.587 30.883 30.300 -0.008 0.000 1.243 150 R HN 2.078 nan 8.270 nan 0.000 0.460 151 G N 0.155 108.909 108.800 -0.076 0.000 2.198 151 G HA2 -0.262 3.727 3.960 0.047 0.000 0.260 151 G HA3 -0.262 3.727 3.960 0.047 0.000 0.260 151 G C -0.423 174.512 174.900 0.058 0.000 1.025 151 G CA 0.840 45.923 45.100 -0.028 0.000 0.769 151 G HN 0.652 nan 8.290 nan 0.000 0.507 152 F N -1.692 118.305 119.950 0.078 0.000 2.523 152 F HA 0.917 5.472 4.527 0.046 0.000 0.329 152 F C -0.549 175.491 175.800 0.400 0.000 1.061 152 F CA -3.324 54.726 58.000 0.083 0.000 0.967 152 F CB 1.512 40.494 39.000 -0.030 0.000 1.218 152 F HN 0.169 nan 8.300 nan 0.000 0.480 153 F N 3.575 123.834 119.950 0.516 0.000 2.639 153 F HA 0.512 5.067 4.527 0.047 0.000 0.320 153 F C -2.763 173.318 175.800 0.467 0.000 1.128 153 F CA -1.818 56.485 58.000 0.506 0.000 1.037 153 F CB 1.945 41.150 39.000 0.342 0.000 1.288 153 F HN 0.416 nan 8.300 nan 0.000 0.463 154 P HA 0.113 nan 4.420 nan 0.000 0.323 154 P C -0.665 176.522 177.300 -0.188 0.000 1.319 154 P CA 0.233 62.874 63.100 -0.765 0.000 0.741 154 P CB 0.602 31.777 31.700 -0.876 0.000 1.545 155 D N -2.197 117.927 120.400 -0.460 0.000 2.894 155 D HA 0.021 4.689 4.640 0.047 0.000 0.248 155 D C -0.316 176.014 176.300 0.051 0.000 1.291 155 D CA -0.245 53.605 54.000 -0.251 0.000 0.840 155 D CB -1.692 38.511 40.800 -0.996 0.000 1.044 155 D HN 0.420 nan 8.370 nan 0.000 0.484 156 H N 0.260 119.233 119.070 -0.162 0.000 2.726 156 H HA 0.371 4.955 4.556 0.047 0.000 0.244 156 H C 0.053 175.283 175.328 -0.163 0.000 1.669 156 H CA -0.920 55.032 56.048 -0.160 0.000 1.293 156 H CB 0.573 30.222 29.762 -0.189 0.000 1.640 156 H HN 0.132 nan 8.280 nan 0.000 0.553 157 V N -0.228 119.659 119.914 -0.045 0.000 3.040 157 V HA 0.606 4.754 4.120 0.047 0.000 0.312 157 V C -0.562 175.496 176.094 -0.060 0.000 1.115 157 V CA -1.161 61.053 62.300 -0.143 0.000 0.998 157 V CB 2.816 34.387 31.823 -0.419 0.000 1.042 157 V HN 0.400 nan 8.190 nan 0.000 0.433 158 E N 1.843 122.004 120.200 -0.065 0.000 2.275 158 E HA 0.702 5.080 4.350 0.047 0.000 0.270 158 E C -1.340 175.237 176.600 -0.038 0.000 0.882 158 E CA -0.366 56.025 56.400 -0.015 0.000 0.758 158 E CB 2.669 32.385 29.700 0.027 0.000 1.195 158 E HN 0.871 nan 8.360 nan 0.000 0.419 159 L N 2.513 123.726 121.223 -0.016 0.000 2.356 159 L HA 0.728 5.097 4.340 0.047 0.000 0.277 159 L C -1.076 175.783 176.870 -0.018 0.000 0.996 159 L CA -0.251 54.558 54.840 -0.051 0.000 0.822 159 L CB 1.114 43.142 42.059 -0.052 0.000 1.256 159 L HN 0.772 nan 8.230 nan 0.000 0.413 160 S N 2.203 117.881 115.700 -0.037 0.000 2.667 160 S HA 0.694 5.192 4.470 0.047 0.000 0.292 160 S C -1.597 172.967 174.600 -0.060 0.000 1.126 160 S CA -0.749 57.470 58.200 0.032 0.000 0.881 160 S CB 1.445 64.728 63.200 0.138 0.000 1.132 160 S HN 0.582 nan 8.310 nan 0.000 0.492 161 W N -0.056 121.234 121.300 -0.018 0.000 2.666 161 W HA 0.692 5.377 4.660 0.041 0.000 0.334 161 W C -1.739 174.692 176.519 -0.146 0.000 1.051 161 W CA -0.221 57.151 57.345 0.043 0.000 1.224 161 W CB 1.625 31.093 29.460 0.014 0.000 1.405 161 W HN 0.686 nan 8.180 nan 0.000 0.513 162 W N 3.450 124.894 121.300 0.239 0.000 2.687 162 W HA 0.516 5.203 4.660 0.045 0.000 0.328 162 W C -0.825 175.743 176.519 0.080 0.000 1.012 162 W CA -1.244 56.163 57.345 0.104 0.000 1.262 162 W CB 0.987 30.436 29.460 -0.018 0.000 1.331 162 W HN 0.179 nan 8.180 nan 0.000 0.433 163 V N 1.338 121.389 119.914 0.229 0.000 2.370 163 V HA 0.494 4.643 4.120 0.047 0.000 0.283 163 V C 0.488 176.646 176.094 0.108 0.000 1.023 163 V CA -0.926 61.445 62.300 0.119 0.000 0.857 163 V CB 1.451 33.331 31.823 0.095 0.000 0.985 163 V HN 0.767 nan 8.190 nan 0.000 0.443 164 N N 3.516 122.245 118.700 0.049 0.000 2.714 164 N HA -0.221 4.547 4.740 0.047 0.000 0.250 164 N C 1.208 176.792 175.510 0.124 0.000 1.117 164 N CA 1.811 54.922 53.050 0.101 0.000 0.719 164 N CB -1.335 37.231 38.487 0.132 0.000 1.081 164 N HN 2.067 nan 8.380 nan 0.000 0.557 165 G N -2.769 106.109 108.800 0.132 0.000 2.176 165 G HA2 -0.164 3.824 3.960 0.047 0.000 0.253 165 G HA3 -0.164 3.824 3.960 0.047 0.000 0.253 165 G C 0.068 175.203 174.900 0.392 0.000 0.979 165 G CA 1.256 46.477 45.100 0.203 0.000 0.641 165 G HN 1.014 nan 8.290 nan 0.000 0.530 166 K N 0.703 121.288 120.400 0.308 0.000 2.274 166 K HA 0.798 5.147 4.320 0.047 0.000 0.262 166 K C 0.105 176.687 176.600 -0.030 0.000 0.961 166 K CA 0.081 56.489 56.287 0.202 0.000 0.833 166 K CB 1.190 33.751 32.500 0.102 0.000 1.102 166 K HN 0.569 nan 8.250 nan 0.000 0.436 167 E N 1.107 120.981 120.200 -0.544 0.000 2.413 167 E HA 0.300 4.678 4.350 0.047 0.000 0.263 167 E C -0.862 175.490 176.600 -0.413 0.000 1.015 167 E CA -0.065 55.679 56.400 -1.092 0.000 0.916 167 E CB 0.686 29.488 29.700 -1.497 0.000 0.947 167 E HN 0.383 nan 8.360 nan 0.000 0.440 168 V N 4.807 124.553 119.914 -0.280 0.000 2.709 168 V HA 0.156 4.304 4.120 0.047 0.000 0.308 168 V C 0.373 176.485 176.094 0.031 0.000 1.062 168 V CA -0.707 61.555 62.300 -0.064 0.000 0.901 168 V CB 1.624 33.416 31.823 -0.052 0.000 1.003 168 V HN 0.836 nan 8.190 nan 0.000 0.425 169 H N 0.502 119.507 119.070 -0.109 0.000 3.046 169 H HA 0.259 4.844 4.556 0.047 0.000 0.262 169 H C 0.903 176.178 175.328 -0.089 0.000 1.044 169 H CA 0.238 56.240 56.048 -0.076 0.000 1.209 169 H CB 0.565 30.289 29.762 -0.063 0.000 1.507 169 H HN 0.483 nan 8.280 nan 0.000 0.507 170 S N 0.486 115.927 115.700 -0.431 0.000 2.481 170 S HA 0.411 4.909 4.470 0.047 0.000 0.276 170 S C 1.350 175.786 174.600 -0.273 0.000 1.247 170 S CA 0.770 58.726 58.200 -0.407 0.000 1.053 170 S CB -0.242 62.742 63.200 -0.360 0.000 0.925 170 S HN 0.904 nan 8.310 nan 0.000 0.491 171 G N 3.157 111.812 108.800 -0.242 0.000 2.175 171 G HA2 -0.219 3.770 3.960 0.047 0.000 0.244 171 G HA3 -0.219 3.770 3.960 0.047 0.000 0.244 171 G C 0.099 174.840 174.900 -0.266 0.000 0.982 171 G CA 0.078 45.035 45.100 -0.237 0.000 0.641 171 G HN 0.901 nan 8.290 nan 0.000 0.527 172 V N 0.610 120.384 119.914 -0.233 0.000 2.686 172 V HA 0.710 4.859 4.120 0.047 0.000 0.295 172 V C 0.662 176.701 176.094 -0.092 0.000 1.057 172 V CA 0.606 62.781 62.300 -0.209 0.000 1.012 172 V CB 1.772 33.546 31.823 -0.081 0.000 1.006 172 V HN 0.677 nan 8.190 nan 0.000 0.477 173 S N 2.595 118.269 115.700 -0.042 0.000 2.461 173 S HA 0.405 4.904 4.470 0.047 0.000 0.216 173 S C -0.451 174.198 174.600 0.082 0.000 1.201 173 S CA -0.454 57.751 58.200 0.008 0.000 1.171 173 S CB 0.648 63.833 63.200 -0.026 0.000 1.169 173 S HN 0.826 nan 8.310 nan 0.000 0.456 174 T N 3.592 118.212 114.554 0.111 0.000 2.867 174 T HA 0.362 4.740 4.350 0.047 0.000 0.282 174 T C -0.543 174.227 174.700 0.117 0.000 1.000 174 T CA -0.655 61.532 62.100 0.146 0.000 1.042 174 T CB 0.840 69.807 68.868 0.164 0.000 0.973 174 T HN 0.515 nan 8.240 nan 0.000 0.465 175 D N 4.433 124.915 120.400 0.136 0.000 2.525 175 D HA 0.009 4.677 4.640 0.047 0.000 0.235 175 D C -0.869 175.501 176.300 0.116 0.000 1.137 175 D CA -1.142 52.935 54.000 0.130 0.000 0.868 175 D CB 1.003 41.915 40.800 0.187 0.000 1.180 175 D HN 0.314 nan 8.370 nan 0.000 0.465 176 P HA -0.178 nan 4.420 nan 0.000 0.216 176 P C -0.081 177.274 177.300 0.091 0.000 1.150 176 P CA 1.397 64.543 63.100 0.076 0.000 0.837 176 P CB 0.580 32.313 31.700 0.055 0.000 0.786 177 Q N -1.841 118.031 119.800 0.120 0.000 2.377 177 Q HA 0.629 4.998 4.340 0.047 0.000 0.279 177 Q C -1.144 174.980 176.000 0.208 0.000 1.049 177 Q CA -0.721 55.165 55.803 0.138 0.000 0.825 177 Q CB 1.966 30.774 28.738 0.118 0.000 1.401 177 Q HN 0.035 nan 8.270 nan 0.000 0.404 178 A N 1.439 124.389 122.820 0.217 0.000 2.520 178 A HA 0.330 4.678 4.320 0.047 0.000 0.245 178 A C -0.974 176.836 177.584 0.377 0.000 1.072 178 A CA 0.217 52.431 52.037 0.295 0.000 0.761 178 A CB -0.389 18.780 19.000 0.281 0.000 1.004 178 A HN 0.620 nan 8.150 nan 0.000 0.499 179 Y N 1.033 121.471 120.300 0.231 0.000 2.342 179 Y HA 0.622 5.199 4.550 0.046 0.000 0.334 179 Y C 0.108 176.077 175.900 0.115 0.000 1.067 179 Y CA -1.202 56.999 58.100 0.168 0.000 1.128 179 Y CB 1.012 39.527 38.460 0.092 0.000 1.200 179 Y HN 0.612 nan 8.280 nan 0.000 0.464 180 K N 2.386 122.841 120.400 0.093 0.000 2.350 180 K HA 0.286 4.634 4.320 0.047 0.000 0.279 180 K C 0.716 177.217 176.600 -0.166 0.000 1.027 180 K CA 0.832 56.948 56.287 -0.284 0.000 0.969 180 K CB 1.118 33.419 32.500 -0.331 0.000 0.954 180 K HN 1.061 nan 8.250 nan 0.000 0.474 181 E N 1.975 122.000 120.200 -0.291 0.000 2.134 181 E HA -0.019 4.359 4.350 0.047 0.000 0.194 181 E C 0.820 177.339 176.600 -0.135 0.000 0.937 181 E CA 0.967 57.267 56.400 -0.167 0.000 0.874 181 E CB 0.099 29.670 29.700 -0.215 0.000 0.853 181 E HN 0.703 nan 8.360 nan 0.000 0.471 190 Y N 1.537 121.555 120.300 -0.470 0.000 2.567 190 Y HA 0.788 5.366 4.550 0.047 0.000 0.333 190 Y C 0.598 175.915 175.900 -0.971 0.000 1.106 190 Y CA -0.564 57.095 58.100 -0.736 0.000 1.157 190 Y CB 1.711 39.638 38.460 -0.888 0.000 1.277 190 Y HN 0.812 nan 8.280 nan 0.000 0.490 191 C N 2.850 121.809 119.300 -0.568 0.000 2.712 191 C HA 0.851 5.339 4.460 0.047 0.000 0.308 191 C C -1.745 173.178 174.990 -0.111 0.000 1.201 191 C CA -0.732 58.007 59.018 -0.464 0.000 1.554 191 C CB 0.619 27.817 27.740 -0.902 0.000 2.117 191 C HN 0.750 nan 8.230 nan 0.000 0.480 192 L N 4.730 126.049 121.223 0.161 0.000 2.543 192 L HA 0.714 5.082 4.340 0.047 0.000 0.265 192 L C -0.256 176.748 176.870 0.224 0.000 0.945 192 L CA 0.363 55.363 54.840 0.267 0.000 0.869 192 L CB 2.086 44.355 42.059 0.351 0.000 1.294 192 L HN 0.914 nan 8.230 nan 0.000 0.405 193 S N 2.606 118.448 115.700 0.236 0.000 2.638 193 S HA 0.980 5.478 4.470 0.047 0.000 0.302 193 S C -0.660 174.064 174.600 0.207 0.000 1.096 193 S CA -0.391 57.934 58.200 0.209 0.000 0.953 193 S CB 2.018 65.355 63.200 0.228 0.000 1.107 193 S HN 0.858 nan 8.310 nan 0.000 0.503 194 S N 0.007 115.851 115.700 0.240 0.000 2.596 194 S HA 0.755 5.254 4.470 0.047 0.000 0.270 194 S C -1.752 173.058 174.600 0.350 0.000 1.155 194 S CA -0.879 57.512 58.200 0.318 0.000 0.827 194 S CB 1.396 64.868 63.200 0.455 0.000 1.130 194 S HN 0.866 nan 8.310 nan 0.000 0.467 195 R N 0.728 121.352 120.500 0.206 0.000 2.673 195 R HA 0.686 5.054 4.340 0.047 0.000 0.281 195 R C -1.794 174.258 176.300 -0.413 0.000 0.991 195 R CA -0.711 55.370 56.100 -0.032 0.000 0.896 195 R CB 1.897 32.166 30.300 -0.051 0.000 1.201 195 R HN 0.443 nan 8.270 nan 0.000 0.457 196 L N 1.983 122.754 121.223 -0.753 0.000 2.372 196 L HA 0.522 4.890 4.340 0.047 0.000 0.273 196 L C -0.937 175.583 176.870 -0.583 0.000 0.989 196 L CA -0.322 53.943 54.840 -0.958 0.000 0.841 196 L CB 1.401 42.407 42.059 -1.756 0.000 1.225 196 L HN 0.581 nan 8.230 nan 0.000 0.414 197 R N 4.686 124.943 120.500 -0.406 0.000 2.407 197 R HA 0.851 5.219 4.340 0.047 0.000 0.303 197 R C -1.294 174.854 176.300 -0.254 0.000 0.981 197 R CA -0.428 55.494 56.100 -0.297 0.000 0.905 197 R CB 1.403 31.573 30.300 -0.217 0.000 1.099 197 R HN 0.647 nan 8.270 nan 0.000 0.459 198 V N 0.054 119.850 119.914 -0.196 0.000 3.181 198 V HA 0.525 4.674 4.120 0.047 0.000 0.308 198 V C -0.298 175.784 176.094 -0.021 0.000 1.214 198 V CA -1.125 61.097 62.300 -0.130 0.000 1.053 198 V CB 1.691 33.474 31.823 -0.067 0.000 1.069 198 V HN 0.890 nan 8.190 nan 0.000 0.441 199 S N 1.089 116.818 115.700 0.048 0.000 2.533 199 S HA 0.478 4.977 4.470 0.047 0.000 0.282 199 S C 1.371 176.058 174.600 0.144 0.000 1.304 199 S CA 0.106 58.358 58.200 0.087 0.000 1.063 199 S CB 1.065 64.335 63.200 0.117 0.000 0.881 199 S HN 2.062 nan 8.310 nan 0.000 0.493 200 A N 3.523 126.370 122.820 0.046 0.000 2.084 200 A HA -0.086 4.263 4.320 0.047 0.000 0.221 200 A C 2.158 179.674 177.584 -0.113 0.000 1.161 200 A CA 2.108 54.118 52.037 -0.045 0.000 0.653 200 A CB -1.528 17.405 19.000 -0.111 0.000 0.802 200 A HN 0.891 nan 8.150 nan 0.000 0.457 201 T N -1.413 113.166 114.554 0.041 0.000 2.812 201 T HA -0.055 4.324 4.350 0.047 0.000 0.264 201 T C 1.559 176.367 174.700 0.179 0.000 1.042 201 T CA 1.328 63.479 62.100 0.086 0.000 1.140 201 T CB -0.317 68.612 68.868 0.101 0.000 0.870 201 T HN 0.497 nan 8.240 nan 0.000 0.445 202 F N 0.726 120.756 119.950 0.133 0.000 2.186 202 F HA 0.021 4.575 4.527 0.044 0.000 0.299 202 F C 2.046 178.059 175.800 0.356 0.000 1.090 202 F CA 0.811 58.937 58.000 0.210 0.000 1.307 202 F CB -0.242 38.889 39.000 0.219 0.000 1.019 202 F HN 0.314 nan 8.300 nan 0.000 0.489 203 W N 0.430 122.008 121.300 0.464 0.000 2.699 203 W HA -0.120 4.555 4.660 0.026 0.000 0.249 203 W C 0.902 177.691 176.519 0.450 0.000 1.280 203 W CA 1.258 58.884 57.345 0.468 0.000 1.345 203 W CB -0.493 29.093 29.460 0.210 0.000 1.128 203 W HN 0.228 nan 8.180 nan 0.000 0.642 204 H N -0.442 118.657 119.070 0.049 0.000 2.586 204 H HA 0.039 4.633 4.556 0.063 0.000 0.273 204 H C 0.300 175.561 175.328 -0.112 0.000 0.997 204 H CA -0.329 55.653 56.048 -0.110 0.000 1.177 204 H CB 0.218 29.985 29.762 0.008 0.000 1.471 204 H HN -0.160 nan 8.280 nan 0.000 0.538 205 N N 2.065 120.772 118.700 0.011 0.000 2.406 205 N HA 0.020 4.788 4.740 0.047 0.000 0.251 205 N C -2.149 173.313 175.510 -0.080 0.000 1.069 205 N CA -1.901 51.104 53.050 -0.074 0.000 0.947 205 N CB 1.389 39.768 38.487 -0.179 0.000 1.111 205 N HN 0.032 nan 8.380 nan 0.000 0.497 206 P HA -0.085 nan 4.420 nan 0.000 0.229 206 P C 1.028 178.278 177.300 -0.084 0.000 1.150 206 P CA 1.120 64.164 63.100 -0.094 0.000 0.765 206 P CB 0.289 31.897 31.700 -0.153 0.000 0.783 207 R N -0.817 119.643 120.500 -0.068 0.000 2.240 207 R HA 0.056 4.424 4.340 0.047 0.000 0.203 207 R C 0.976 177.358 176.300 0.137 0.000 1.011 207 R CA 0.690 56.774 56.100 -0.026 0.000 1.007 207 R CB -1.303 nan 30.300 nan 0.000 0.911 207 R HN 0.243 nan 8.270 nan 0.000 0.468 208 N N 1.160 119.883 118.700 0.039 0.000 2.458 208 N HA 0.091 4.859 4.740 0.047 0.000 0.270 208 N C -1.364 174.189 175.510 0.072 0.000 1.102 208 N CA -0.035 52.975 53.050 -0.066 0.000 0.967 208 N CB 0.744 38.970 38.487 -0.435 0.000 1.078 208 N HN 0.667 nan 8.380 nan 0.000 0.471 209 H N 1.915 120.858 119.070 -0.212 0.000 2.467 209 H HA 0.337 4.922 4.556 0.047 0.000 0.326 209 H C -0.916 174.159 175.328 -0.422 0.000 1.094 209 H CA -0.665 55.081 56.048 -0.504 0.000 1.253 209 H CB 0.643 30.008 29.762 -0.662 0.000 1.439 209 H HN 0.288 nan 8.280 nan 0.000 0.479 210 F N 3.673 123.773 119.950 0.250 0.000 2.482 210 F HA 0.426 4.979 4.527 0.044 0.000 0.331 210 F C 0.068 175.904 175.800 0.059 0.000 1.115 210 F CA -0.708 57.438 58.000 0.243 0.000 0.955 210 F CB 1.633 40.895 39.000 0.438 0.000 1.136 210 F HN 0.427 nan 8.300 nan 0.000 0.452 211 R N 2.652 123.300 120.500 0.247 0.000 2.533 211 R HA 0.588 4.956 4.340 0.047 0.000 0.288 211 R C -1.966 174.359 176.300 0.041 0.000 1.039 211 R CA -0.458 55.666 56.100 0.040 0.000 0.909 211 R CB 1.593 31.784 30.300 -0.182 0.000 1.195 211 R HN 0.837 nan 8.270 nan 0.000 0.438 212 c N 4.669 123.150 118.600 -0.198 0.000 2.251 212 c HA 0.402 5.001 4.570 0.047 0.000 0.323 212 c C -0.261 173.642 174.090 -0.312 0.000 1.241 212 c CA -0.276 55.729 56.329 -0.540 0.000 1.601 212 c CB 0.839 42.868 42.510 -0.801 0.000 2.251 212 c HN 0.904 nan 8.230 nan 0.000 0.488 213 Q N 4.104 123.783 119.800 -0.202 0.000 2.271 213 Q HA 0.708 5.077 4.340 0.047 0.000 0.258 213 Q C -1.268 174.653 176.000 -0.131 0.000 0.936 213 Q CA -0.351 55.372 55.803 -0.133 0.000 0.909 213 Q CB 1.547 30.255 28.738 -0.051 0.000 1.253 213 Q HN 0.721 nan 8.270 nan 0.000 0.440 214 V N 3.893 123.722 119.914 -0.142 0.000 2.588 214 V HA 0.347 4.495 4.120 0.047 0.000 0.304 214 V C -0.866 175.149 176.094 -0.132 0.000 1.042 214 V CA -0.740 61.477 62.300 -0.139 0.000 0.877 214 V CB 1.887 33.612 31.823 -0.163 0.000 0.996 214 V HN 0.778 nan 8.190 nan 0.000 0.425 215 Q N 3.522 123.241 119.800 -0.135 0.000 2.331 215 Q HA 0.620 4.988 4.340 0.047 0.000 0.267 215 Q C -1.892 173.965 176.000 -0.237 0.000 1.006 215 Q CA -0.569 55.122 55.803 -0.185 0.000 0.818 215 Q CB 1.972 30.599 28.738 -0.185 0.000 1.276 215 Q HN 0.685 nan 8.270 nan 0.000 0.450 216 F N 4.269 123.965 119.950 -0.424 0.000 2.467 216 F HA 0.435 4.991 4.527 0.048 0.000 0.336 216 F C -1.204 174.334 175.800 -0.437 0.000 1.123 216 F CA -0.614 57.148 58.000 -0.398 0.000 0.964 216 F CB 1.155 39.974 39.000 -0.301 0.000 1.136 216 F HN 0.583 nan 8.300 nan 0.000 0.447 217 H N 5.163 123.731 119.070 -0.838 0.000 2.556 217 H HA 0.424 5.009 4.556 0.048 0.000 0.310 217 H C 0.224 174.935 175.328 -1.028 0.000 1.057 217 H CA -0.027 55.643 56.048 -0.629 0.000 1.264 217 H CB 1.436 31.031 29.762 -0.280 0.000 1.404 217 H HN 0.922 nan 8.280 nan 0.000 0.462 218 G N 2.697 111.176 108.800 -0.534 0.000 3.345 218 G HA2 0.278 4.266 3.960 0.047 0.000 0.202 218 G HA3 0.278 4.266 3.960 0.047 0.000 0.202 218 G C -0.260 174.583 174.900 -0.094 0.000 1.740 218 G CA -0.267 44.652 45.100 -0.301 0.000 0.806 218 G HN 0.288 nan 8.290 nan 0.000 0.718 219 L N 0.912 122.121 121.223 -0.024 0.000 2.416 219 L HA 0.564 4.933 4.340 0.047 0.000 0.262 219 L C 0.770 177.638 176.870 -0.003 0.000 1.093 219 L CA -0.496 54.347 54.840 0.004 0.000 0.801 219 L CB 1.613 43.687 42.059 0.025 0.000 1.191 219 L HN 0.555 nan 8.230 nan 0.000 0.459 220 S N -1.179 114.530 115.700 0.015 0.000 2.689 220 S HA 0.646 5.144 4.470 0.047 0.000 0.306 220 S C 0.900 175.511 174.600 0.018 0.000 1.104 220 S CA -0.090 58.116 58.200 0.011 0.000 0.973 220 S CB 1.256 64.461 63.200 0.009 0.000 1.121 220 S HN 0.603 nan 8.310 nan 0.000 0.523 221 E N 0.957 121.165 120.200 0.012 0.000 2.070 221 E HA -0.234 4.145 4.350 0.047 0.000 0.197 221 E C 1.555 178.171 176.600 0.027 0.000 1.004 221 E CA 2.076 58.486 56.400 0.017 0.000 0.805 221 E CB -1.484 nan 29.700 nan 0.000 0.744 221 E HN 0.887 nan 8.360 nan 0.000 0.451 222 E N 0.654 120.867 120.200 0.021 0.000 2.219 222 E HA -0.095 4.284 4.350 0.047 0.000 0.198 222 E C 0.262 176.884 176.600 0.036 0.000 0.998 222 E CA 0.726 57.139 56.400 0.022 0.000 0.818 222 E CB -0.096 29.612 29.700 0.013 0.000 0.741 222 E HN 0.553 nan 8.360 nan 0.000 0.477 223 D N 0.522 120.951 120.400 0.049 0.000 2.341 223 D HA 0.159 4.827 4.640 0.047 0.000 0.245 223 D C 0.094 176.456 176.300 0.103 0.000 1.106 223 D CA 0.386 54.432 54.000 0.077 0.000 0.905 223 D CB 1.042 41.900 40.800 0.097 0.000 1.202 223 D HN -0.035 nan 8.370 nan 0.000 0.426 224 K N 2.433 122.902 120.400 0.114 0.000 2.293 224 K HA 0.197 4.546 4.320 0.047 0.000 0.267 224 K C -0.863 175.854 176.600 0.196 0.000 1.010 224 K CA -0.926 55.437 56.287 0.126 0.000 0.875 224 K CB 1.402 nan 32.500 nan 0.000 1.106 224 K HN 0.535 nan 8.250 nan 0.000 0.450 225 W N 3.455 124.762 121.300 0.012 0.000 2.478 225 W HA 0.551 5.240 4.660 0.048 0.000 0.318 225 W C -2.132 174.392 176.519 0.008 0.000 1.062 225 W CA -1.679 55.674 57.345 0.013 0.000 1.210 225 W CB 1.362 30.834 29.460 0.019 0.000 1.325 225 W HN 0.790 nan 8.180 nan 0.000 0.496 226 P HA 0.187 nan 4.420 nan 0.000 0.247 226 P C -0.037 177.174 177.300 -0.149 0.000 1.141 226 P CA 1.192 64.091 63.100 -0.335 0.000 0.858 226 P CB -0.528 nan 31.700 nan 0.000 0.804 227 E N 1.483 121.686 120.200 0.005 0.000 2.534 227 E HA 0.384 4.762 4.350 0.047 0.000 0.264 227 E C 1.628 178.261 176.600 0.056 0.000 0.981 227 E CA 0.773 57.218 56.400 0.076 0.000 0.948 227 E CB -0.176 29.554 29.700 0.050 0.000 0.934 227 E HN 1.852 nan 8.360 nan 0.000 0.459 228 G N -0.418 108.439 108.800 0.096 0.000 2.307 228 G HA2 0.229 4.218 3.960 0.047 0.000 0.210 228 G HA3 0.229 4.218 3.960 0.047 0.000 0.210 228 G C 0.845 175.816 174.900 0.118 0.000 1.005 228 G CA 0.655 45.800 45.100 0.075 0.000 0.634 228 G HN 1.982 nan 8.290 nan 0.000 0.496 229 S N 1.468 117.297 115.700 0.215 0.000 2.501 229 S HA 0.828 5.327 4.470 0.047 0.000 0.301 229 S C -2.542 172.303 174.600 0.408 0.000 1.096 229 S CA -1.440 56.961 58.200 0.335 0.000 1.063 229 S CB 1.278 nan 63.200 nan 0.000 1.042 229 S HN 0.091 nan 8.310 nan 0.000 0.494 230 P HA 0.175 nan 4.420 nan 0.000 0.267 230 P C -0.759 176.355 177.300 -0.309 0.000 1.209 230 P CA -0.173 62.923 63.100 -0.006 0.000 0.763 230 P CB 0.464 32.151 31.700 -0.022 0.000 0.816 231 K N 5.774 125.881 120.400 -0.488 0.000 2.349 231 K HA 0.142 4.491 4.320 0.047 0.000 0.289 231 K C -1.793 174.427 176.600 -0.632 0.000 1.064 231 K CA -1.650 54.060 56.287 -0.960 0.000 0.947 231 K CB 0.191 32.386 32.500 -0.509 0.000 1.007 231 K HN 0.341 nan 8.250 nan 0.000 0.478 232 P HA -0.012 nan 4.420 nan 0.000 0.241 232 P C -0.308 176.915 177.300 -0.129 0.000 1.760 232 P CA -0.127 62.776 63.100 -0.329 0.000 1.081 232 P CB 0.264 31.788 31.700 -0.293 0.000 1.975 233 V N 2.779 122.626 119.914 -0.113 0.000 3.170 233 V HA 0.231 4.379 4.120 0.047 0.000 0.309 233 V C 0.671 176.782 176.094 0.030 0.000 1.071 233 V CA -0.132 62.142 62.300 -0.044 0.000 1.063 233 V CB 1.135 32.920 31.823 -0.062 0.000 1.123 233 V HN 0.353 nan 8.190 nan 0.000 0.464 234 T N 4.417 118.973 114.554 0.004 0.000 2.870 234 T HA 0.016 4.394 4.350 0.047 0.000 0.311 234 T C -0.307 174.399 174.700 0.009 0.000 1.052 234 T CA 0.872 62.959 62.100 -0.021 0.000 1.131 234 T CB -0.197 68.649 68.868 -0.038 0.000 1.082 234 T HN 0.756 nan 8.240 nan 0.000 0.511 235 Q N 1.587 121.396 119.800 0.014 0.000 2.418 235 Q HA 0.365 4.733 4.340 0.047 0.000 0.282 235 Q C -1.133 174.824 176.000 -0.071 0.000 1.044 235 Q CA -0.879 54.914 55.803 -0.017 0.000 0.813 235 Q CB 1.925 30.664 28.738 0.000 0.000 1.428 235 Q HN 0.556 nan 8.270 nan 0.000 0.402 236 N N 1.406 120.055 118.700 -0.085 0.000 2.776 236 N HA 0.386 5.155 4.740 0.047 0.000 0.245 236 N C -1.178 174.266 175.510 -0.109 0.000 1.121 236 N CA -0.122 52.864 53.050 -0.107 0.000 0.852 236 N CB 0.992 39.413 38.487 -0.109 0.000 1.142 236 N HN 0.337 nan 8.380 nan 0.000 0.514 237 I N 0.723 121.224 120.570 -0.114 0.000 2.440 237 I HA 0.415 4.613 4.170 0.047 0.000 0.294 237 I C 0.028 176.066 176.117 -0.132 0.000 0.995 237 I CA -0.232 60.998 61.300 -0.115 0.000 1.306 237 I CB 1.222 39.153 38.000 -0.116 0.000 1.407 237 I HN 0.255 nan 8.210 nan 0.000 0.501 238 S N 3.793 119.417 115.700 -0.126 0.000 2.540 238 S HA 0.759 5.258 4.470 0.047 0.000 0.275 238 S C -0.777 173.754 174.600 -0.115 0.000 1.123 238 S CA -0.712 57.403 58.200 -0.142 0.000 0.907 238 S CB 2.041 65.145 63.200 -0.159 0.000 1.081 238 S HN 0.722 nan 8.310 nan 0.000 0.476 239 A N 2.395 125.138 122.820 -0.129 0.000 2.331 239 A HA 0.820 5.168 4.320 0.047 0.000 0.320 239 A C -0.442 177.117 177.584 -0.042 0.000 1.138 239 A CA -0.638 51.345 52.037 -0.089 0.000 0.790 239 A CB 0.793 19.713 19.000 -0.133 0.000 1.206 239 A HN 0.784 nan 8.150 nan 0.000 0.470 240 E N 0.042 120.258 120.200 0.027 0.000 2.378 240 E HA 0.813 5.192 4.350 0.047 0.000 0.265 240 E C -0.727 175.969 176.600 0.160 0.000 0.932 240 E CA -0.966 55.497 56.400 0.105 0.000 0.795 240 E CB 2.468 32.260 29.700 0.154 0.000 1.296 240 E HN 1.060 nan 8.360 nan 0.000 0.438 241 A N 0.624 123.580 122.820 0.227 0.000 2.594 241 A HA 0.507 4.856 4.320 0.047 0.000 0.296 241 A C -2.222 175.522 177.584 0.267 0.000 1.056 241 A CA -0.815 51.386 52.037 0.274 0.000 0.693 241 A CB 0.559 19.819 19.000 0.434 0.000 1.278 241 A HN 0.565 nan 8.150 nan 0.000 0.408 242 W N 0.515 121.965 121.300 0.250 0.000 2.497 242 W HA 0.570 5.250 4.660 0.034 0.000 0.359 242 W C 0.922 177.443 176.519 0.003 0.000 1.131 242 W CA -0.008 57.412 57.345 0.125 0.000 1.280 242 W CB 1.524 30.965 29.460 -0.033 0.000 1.319 242 W HN 1.060 nan 8.180 nan 0.000 0.626 243 G N 0.793 109.733 108.800 0.233 0.000 2.380 243 G HA2 0.486 4.474 3.960 0.047 0.000 0.262 243 G HA3 0.486 4.474 3.960 0.047 0.000 0.262 243 G C -0.081 174.663 174.900 -0.259 0.000 1.243 243 G CA -0.506 44.474 45.100 -0.199 0.000 0.865 243 G HN 0.680 nan 8.290 nan 0.000 0.513 250 L N 0.000 121.308 121.223 0.142 0.000 2.949 250 L HA 0.000 4.368 4.340 0.047 0.000 0.249 250 L CA 0.000 54.948 54.840 0.180 0.000 0.813 250 L CB 0.000 42.229 42.059 0.284 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502