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 3pns_1_G DATA FIRST_RESID 8 DATA SEQUENCE KTVFHLGVTE ADLNGATLAI IPGDPARVQK IAELXDNPVF LASHREYTVY DATA SEQUENCE RAELDGQSVV VCSTGIGGPS TSIAVEELAQ LGVRTFLRVG TTGAIQPHVN DATA SEQUENCE VGDXIVTTGS VRLDGASLHF APXEFPAVPD FDVATAXKAA AQESGATVHX DATA SEQUENCE GVTASSDTFY PGQERYDTFT GRVVRRFQGS XKEWQDXGVL NFEXESATLL DATA SEQUENCE TXCASSGLKA GCVAGVIINR TQKEIPDHAT LKETEARSIK VVVEAARKXL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.559 176.600 -0.068 0.000 0.988 8 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 8 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 9 T N 1.469 115.965 114.554 -0.096 0.000 2.876 9 T HA 0.590 4.940 4.350 -0.000 0.000 0.289 9 T C -1.373 173.221 174.700 -0.177 0.000 1.014 9 T CA -0.446 61.587 62.100 -0.111 0.000 0.986 9 T CB 1.595 70.401 68.868 -0.103 0.000 1.021 9 T HN 0.197 nan 8.240 nan 0.000 0.458 10 V N 1.416 121.241 119.914 -0.148 0.000 2.815 10 V HA 0.633 4.753 4.120 -0.000 0.000 0.314 10 V C 0.696 176.710 176.094 -0.135 0.000 1.064 10 V CA -0.736 61.453 62.300 -0.185 0.000 0.952 10 V CB 1.169 32.942 31.823 -0.082 0.000 1.020 10 V HN 0.766 nan 8.190 nan 0.000 0.439 11 F N 1.224 121.139 119.950 -0.058 0.000 2.095 11 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 11 F C 2.189 177.813 175.800 -0.294 0.000 1.104 11 F CA 2.825 60.708 58.000 -0.196 0.000 1.232 11 F CB -0.685 38.157 39.000 -0.262 0.000 0.987 11 F HN 0.767 nan 8.300 nan 0.000 0.475 12 H N -2.236 116.920 119.070 0.144 0.000 2.545 12 H HA 0.238 4.794 4.556 -0.000 0.000 0.283 12 H C 2.087 177.464 175.328 0.082 0.000 0.997 12 H CA 0.372 56.481 56.048 0.101 0.000 1.269 12 H CB -0.099 29.711 29.762 0.081 0.000 1.451 12 H HN 0.034 nan 8.280 nan 0.000 0.508 13 L N -0.393 120.891 121.223 0.102 0.000 2.179 13 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 13 L C 1.240 178.225 176.870 0.191 0.000 1.096 13 L CA 0.931 55.814 54.840 0.073 0.000 0.779 13 L CB -0.316 41.716 42.059 -0.045 0.000 0.922 13 L HN 0.587 nan 8.230 nan 0.000 0.443 14 G N 1.030 109.912 108.800 0.138 0.000 2.198 14 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 14 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 14 G C 0.074 175.035 174.900 0.102 0.000 1.042 14 G CA 0.349 45.553 45.100 0.172 0.000 0.791 14 G HN 0.319 nan 8.290 nan 0.000 0.502 15 V N -2.968 116.961 119.914 0.025 0.000 3.074 15 V HA 1.001 5.121 4.120 -0.000 0.000 0.314 15 V C 0.354 176.430 176.094 -0.030 0.000 1.117 15 V CA 0.027 62.314 62.300 -0.022 0.000 1.014 15 V CB 1.818 33.611 31.823 -0.051 0.000 1.057 15 V HN 1.230 nan 8.190 nan 0.000 0.438 16 T N -2.126 112.406 114.554 -0.037 0.000 2.938 16 T HA 0.483 4.833 4.350 -0.000 0.000 0.285 16 T C 0.789 175.465 174.700 -0.038 0.000 1.028 16 T CA 0.343 62.419 62.100 -0.039 0.000 1.005 16 T CB 1.907 70.754 68.868 -0.036 0.000 1.157 16 T HN 0.966 nan 8.240 nan 0.000 0.550 17 E N 0.376 120.554 120.200 -0.037 0.000 2.051 17 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 17 E C 2.366 178.947 176.600 -0.031 0.000 0.991 17 E CA 1.311 57.691 56.400 -0.033 0.000 0.799 17 E CB -0.646 29.036 29.700 -0.030 0.000 0.748 17 E HN 0.782 nan 8.360 nan 0.000 0.449 18 A N 1.595 124.398 122.820 -0.030 0.000 1.927 18 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 18 A C 1.809 179.375 177.584 -0.031 0.000 1.185 18 A CA 2.197 54.218 52.037 -0.027 0.000 0.639 18 A CB -0.818 18.167 19.000 -0.025 0.000 0.820 18 A HN 0.361 nan 8.150 nan 0.000 0.451 19 D N -0.664 119.713 120.400 -0.037 0.000 2.221 19 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 19 D C 1.518 177.790 176.300 -0.046 0.000 0.982 19 D CA 0.914 54.885 54.000 -0.047 0.000 0.857 19 D CB -0.212 40.550 40.800 -0.063 0.000 0.934 19 D HN 0.344 nan 8.370 nan 0.000 0.475 20 L N 0.239 121.438 121.223 -0.040 0.000 2.418 20 L HA 0.026 4.366 4.340 -0.000 0.000 0.218 20 L C 0.414 177.265 176.870 -0.032 0.000 1.125 20 L CA 0.397 55.214 54.840 -0.038 0.000 0.835 20 L CB -0.645 41.391 42.059 -0.038 0.000 0.953 20 L HN -0.057 nan 8.230 nan 0.000 0.454 21 N N 0.025 118.708 118.700 -0.028 0.000 2.754 21 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 21 N C 0.951 176.447 175.510 -0.024 0.000 1.093 21 N CA 1.026 54.062 53.050 -0.023 0.000 0.699 21 N CB -1.187 37.288 38.487 -0.020 0.000 1.016 21 N HN 0.499 nan 8.380 nan 0.000 0.552 22 G N -2.430 106.355 108.800 -0.027 0.000 2.179 22 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.260 22 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.260 22 G C 0.365 175.243 174.900 -0.036 0.000 0.977 22 G CA 0.680 45.763 45.100 -0.028 0.000 0.641 22 G HN 1.407 nan 8.290 nan 0.000 0.533 23 A N 0.463 123.259 122.820 -0.041 0.000 2.546 23 A HA 0.570 4.890 4.320 -0.000 0.000 0.243 23 A C 1.442 178.982 177.584 -0.074 0.000 1.063 23 A CA 1.816 53.819 52.037 -0.055 0.000 0.757 23 A CB 0.152 19.119 19.000 -0.055 0.000 0.991 23 A HN 1.637 nan 8.150 nan 0.000 0.503 24 T N 0.376 114.876 114.554 -0.090 0.000 3.091 24 T HA 0.409 4.759 4.350 -0.000 0.000 0.277 24 T C 0.029 174.617 174.700 -0.186 0.000 0.996 24 T CA -0.014 62.016 62.100 -0.117 0.000 0.897 24 T CB -0.487 68.334 68.868 -0.079 0.000 1.109 24 T HN 0.568 nan 8.240 nan 0.000 0.534 25 L N 1.626 122.740 121.223 -0.181 0.000 2.365 25 L HA 0.889 5.229 4.340 -0.000 0.000 0.273 25 L C -1.254 175.474 176.870 -0.237 0.000 1.000 25 L CA -0.981 53.719 54.840 -0.233 0.000 0.819 25 L CB 1.802 43.776 42.059 -0.142 0.000 1.284 25 L HN 0.210 nan 8.230 nan 0.000 0.418 26 A N 5.721 128.338 122.820 -0.339 0.000 2.365 26 A HA 0.749 5.069 4.320 -0.000 0.000 0.318 26 A C -1.002 176.528 177.584 -0.090 0.000 1.091 26 A CA -0.607 51.309 52.037 -0.202 0.000 0.763 26 A CB 1.217 20.086 19.000 -0.217 0.000 1.248 26 A HN 0.685 nan 8.150 nan 0.000 0.442 27 I N 2.738 123.296 120.570 -0.019 0.000 2.339 27 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 27 I C -0.580 175.571 176.117 0.056 0.000 0.994 27 I CA -0.373 60.938 61.300 0.017 0.000 1.191 27 I CB 1.355 39.358 38.000 0.004 0.000 1.343 27 I HN 0.617 nan 8.210 nan 0.000 0.458 28 I N 5.934 126.553 120.570 0.082 0.000 2.502 28 I HA 0.504 4.674 4.170 -0.000 0.000 0.276 28 I C -2.675 173.484 176.117 0.071 0.000 1.057 28 I CA -1.941 59.419 61.300 0.099 0.000 1.163 28 I CB 0.962 39.051 38.000 0.149 0.000 1.288 28 I HN 0.204 nan 8.210 nan 0.000 0.479 29 P HA 0.216 nan 4.420 nan 0.000 0.276 29 P C 0.678 178.003 177.300 0.042 0.000 1.261 29 P CA -0.051 63.071 63.100 0.036 0.000 0.800 29 P CB 1.680 33.392 31.700 0.021 0.000 1.066 30 G N -0.328 108.488 108.800 0.026 0.000 2.408 30 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.213 30 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.213 30 G C 0.338 175.242 174.900 0.008 0.000 1.177 30 G CA 0.386 45.498 45.100 0.019 0.000 0.802 30 G HN 0.508 nan 8.290 nan 0.000 0.533 31 D N 1.073 121.474 120.400 0.002 0.000 2.343 31 D HA 0.181 4.821 4.640 -0.000 0.000 0.255 31 D C -1.071 175.234 176.300 0.008 0.000 1.187 31 D CA -2.235 51.762 54.000 -0.006 0.000 0.875 31 D CB 1.929 42.723 40.800 -0.011 0.000 1.136 31 D HN 0.032 nan 8.370 nan 0.000 0.469 32 P HA -0.124 nan 4.420 nan 0.000 0.221 32 P C 0.956 178.277 177.300 0.036 0.000 1.145 32 P CA 0.719 63.844 63.100 0.041 0.000 0.795 32 P CB 0.143 31.869 31.700 0.044 0.000 0.775 33 A N 0.578 123.406 122.820 0.013 0.000 2.024 33 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 33 A C 2.171 179.743 177.584 -0.020 0.000 1.164 33 A CA 1.245 53.283 52.037 0.001 0.000 0.643 33 A CB -0.760 18.237 19.000 -0.005 0.000 0.806 33 A HN 0.024 nan 8.150 nan 0.000 0.451 34 R N -0.435 120.053 120.500 -0.020 0.000 2.276 34 R HA 0.055 4.395 4.340 -0.000 0.000 0.203 34 R C 1.866 178.126 176.300 -0.067 0.000 1.017 34 R CA 0.879 56.956 56.100 -0.037 0.000 1.010 34 R CB -1.254 29.033 30.300 -0.022 0.000 0.900 34 R HN 0.446 nan 8.270 nan 0.000 0.469 35 V N 1.400 121.276 119.914 -0.062 0.000 2.295 35 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 35 V C 2.651 178.533 176.094 -0.352 0.000 1.049 35 V CA 2.036 64.272 62.300 -0.107 0.000 1.024 35 V CB -0.528 31.309 31.823 0.024 0.000 0.648 35 V HN 0.333 nan 8.190 nan 0.000 0.447 36 Q N -0.055 119.442 119.800 -0.507 0.000 2.079 36 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 36 Q C 2.322 178.119 176.000 -0.339 0.000 0.974 36 Q CA 1.599 56.960 55.803 -0.737 0.000 0.840 36 Q CB -0.028 28.426 28.738 -0.473 0.000 0.898 36 Q HN 0.631 nan 8.270 nan 0.000 0.430 37 K N 0.183 120.466 120.400 -0.195 0.000 2.032 37 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 37 K C 2.121 178.661 176.600 -0.100 0.000 1.048 37 K CA 1.483 57.702 56.287 -0.113 0.000 0.927 37 K CB -0.215 32.241 32.500 -0.074 0.000 0.712 37 K HN 0.281 nan 8.250 nan 0.000 0.441 38 I N 1.336 121.844 120.570 -0.103 0.000 2.179 38 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 38 I C 2.592 178.666 176.117 -0.071 0.000 1.088 38 I CA 1.223 62.481 61.300 -0.071 0.000 1.357 38 I CB -0.385 37.583 38.000 -0.052 0.000 1.051 38 I HN 0.152 nan 8.210 nan 0.000 0.409 39 A N 0.187 122.939 122.820 -0.113 0.000 1.933 39 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 39 A C 2.148 179.710 177.584 -0.036 0.000 1.175 39 A CA 1.523 53.522 52.037 -0.063 0.000 0.628 39 A CB -0.570 18.387 19.000 -0.071 0.000 0.814 39 A HN 0.460 nan 8.150 nan 0.000 0.444 40 E N -0.354 119.807 120.200 -0.066 0.000 2.338 40 E HA 0.019 4.369 4.350 -0.000 0.000 0.197 40 E C 0.347 176.936 176.600 -0.020 0.000 1.007 40 E CA -0.175 56.207 56.400 -0.030 0.000 0.849 40 E CB -0.183 29.494 29.700 -0.038 0.000 0.774 40 E HN 0.584 nan 8.360 nan 0.000 0.506 44 N N 0.063 118.782 118.700 0.031 0.000 2.725 44 N HA -0.097 4.643 4.740 -0.000 0.000 0.251 44 N C -2.446 173.101 175.510 0.062 0.000 1.031 44 N CA 0.393 53.467 53.050 0.039 0.000 0.720 44 N CB -1.191 37.312 38.487 0.027 0.000 0.930 44 N HN 0.325 nan 8.380 nan 0.000 0.543 45 P HA 0.130 nan 4.420 nan 0.000 0.266 45 P C -0.130 177.278 177.300 0.181 0.000 1.195 45 P CA 0.121 63.315 63.100 0.156 0.000 0.768 45 P CB 1.017 32.817 31.700 0.167 0.000 0.838 46 V N 4.497 124.523 119.914 0.187 0.000 2.686 46 V HA 0.248 4.368 4.120 -0.000 0.000 0.306 46 V C -0.218 175.805 176.094 -0.119 0.000 1.065 46 V CA -0.812 61.534 62.300 0.075 0.000 0.894 46 V CB 1.710 33.542 31.823 0.015 0.000 1.004 46 V HN 0.476 nan 8.190 nan 0.000 0.424 47 F N 4.726 124.367 119.950 -0.515 0.000 2.495 47 F HA 0.366 4.893 4.527 -0.000 0.000 0.365 47 F C 0.689 176.205 175.800 -0.472 0.000 1.090 47 F CA 0.264 57.651 58.000 -1.021 0.000 1.235 47 F CB 0.614 39.148 39.000 -0.776 0.000 1.119 47 F HN 0.438 nan 8.300 nan 0.000 0.562 48 L N 4.678 125.226 121.223 -1.125 0.000 2.433 48 L HA 0.513 4.853 4.340 -0.000 0.000 0.200 48 L C 0.469 176.751 176.870 -0.980 0.000 1.059 48 L CA 0.378 54.769 54.840 -0.749 0.000 0.835 48 L CB -0.228 41.586 42.059 -0.408 0.000 1.076 48 L HN 0.746 nan 8.230 nan 0.000 0.481 49 A N -1.056 120.967 122.820 -1.330 0.000 2.590 49 A HA 0.621 4.941 4.320 -0.000 0.000 0.294 49 A C -1.189 176.091 177.584 -0.507 0.000 1.046 49 A CA -0.303 51.225 52.037 -0.849 0.000 0.684 49 A CB 1.366 20.127 19.000 -0.398 0.000 1.279 49 A HN -0.131 nan 8.150 nan 0.000 0.415 50 S N 0.638 116.179 115.700 -0.264 0.000 2.756 50 S HA 0.650 5.120 4.470 -0.000 0.000 0.303 50 S C -1.240 173.173 174.600 -0.313 0.000 1.135 50 S CA -0.191 57.965 58.200 -0.073 0.000 1.066 50 S CB 0.375 63.681 63.200 0.177 0.000 1.008 50 S HN 0.657 nan 8.310 nan 0.000 0.482 51 H N 1.494 120.664 119.070 0.166 0.000 2.759 51 H HA 0.540 5.096 4.556 -0.000 0.000 0.354 51 H C 0.484 175.921 175.328 0.182 0.000 1.074 51 H CA -1.000 55.148 56.048 0.167 0.000 1.226 51 H CB 1.131 30.996 29.762 0.172 0.000 1.648 51 H HN 0.559 nan 8.280 nan 0.000 0.529 52 R N 0.954 121.596 120.500 0.237 0.000 3.793 52 R HA -0.311 4.029 4.340 -0.000 0.000 0.464 52 R C 0.325 176.596 176.300 -0.048 0.000 0.241 52 R CA 2.127 58.278 56.100 0.085 0.000 1.464 52 R CB -0.693 29.665 30.300 0.096 0.000 0.954 52 R HN 0.784 nan 8.270 nan 0.000 0.583 53 E N 0.259 120.271 120.200 -0.313 0.000 2.465 53 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 53 E C -0.538 175.839 176.600 -0.371 0.000 1.053 53 E CA 0.250 56.422 56.400 -0.379 0.000 0.869 53 E CB 0.096 29.496 29.700 -0.499 0.000 0.977 53 E HN 0.277 nan 8.360 nan 0.000 0.483 54 Y N 0.945 121.298 120.300 0.088 0.000 2.369 54 Y HA 0.306 4.856 4.550 -0.000 0.000 0.337 54 Y C 0.112 176.057 175.900 0.076 0.000 0.961 54 Y CA -0.900 57.250 58.100 0.084 0.000 1.186 54 Y CB 1.316 39.836 38.460 0.100 0.000 1.139 54 Y HN -0.263 nan 8.280 nan 0.000 0.494 55 T N 4.206 118.889 114.554 0.215 0.000 2.758 55 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 55 T C -0.513 174.302 174.700 0.191 0.000 0.981 55 T CA -0.628 61.593 62.100 0.202 0.000 0.965 55 T CB 0.699 69.715 68.868 0.246 0.000 0.927 55 T HN 0.280 nan 8.240 nan 0.000 0.448 56 V N 4.583 124.535 119.914 0.064 0.000 2.448 56 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 56 V C -1.033 175.033 176.094 -0.047 0.000 1.025 56 V CA -0.978 61.337 62.300 0.025 0.000 0.859 56 V CB 0.845 32.629 31.823 -0.065 0.000 0.988 56 V HN 0.825 nan 8.190 nan 0.000 0.431 57 Y N 2.866 123.131 120.300 -0.059 0.000 2.587 57 Y HA 0.717 5.267 4.550 -0.000 0.000 0.337 57 Y C 0.327 176.205 175.900 -0.038 0.000 1.065 57 Y CA -0.842 57.234 58.100 -0.039 0.000 1.126 57 Y CB 2.242 40.722 38.460 0.034 0.000 1.279 57 Y HN 0.512 nan 8.280 nan 0.000 0.489 58 R N 1.215 121.784 120.500 0.115 0.000 2.740 58 R HA 0.907 5.247 4.340 -0.000 0.000 0.282 58 R C -1.604 174.754 176.300 0.097 0.000 0.969 58 R CA -0.493 55.646 56.100 0.065 0.000 0.918 58 R CB 1.688 31.991 30.300 0.004 0.000 1.175 58 R HN 0.812 nan 8.270 nan 0.000 0.464 59 A N 2.407 125.262 122.820 0.059 0.000 2.529 59 A HA 0.519 4.839 4.320 -0.000 0.000 0.296 59 A C -1.664 175.932 177.584 0.021 0.000 1.205 59 A CA -0.773 51.294 52.037 0.050 0.000 0.671 59 A CB 1.717 20.749 19.000 0.054 0.000 1.301 59 A HN 0.711 nan 8.150 nan 0.000 0.450 60 E N -0.671 119.539 120.200 0.016 0.000 2.222 60 E HA 0.582 4.932 4.350 -0.000 0.000 0.267 60 E C -1.870 174.731 176.600 0.001 0.000 0.884 60 E CA -0.570 55.833 56.400 0.005 0.000 0.764 60 E CB 2.484 32.187 29.700 0.005 0.000 1.169 60 E HN 0.393 nan 8.360 nan 0.000 0.413 61 L N 3.538 124.758 121.223 -0.006 0.000 2.404 61 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 61 L C -1.136 175.728 176.870 -0.010 0.000 0.980 61 L CA -0.297 54.538 54.840 -0.008 0.000 0.836 61 L CB 1.194 43.245 42.059 -0.013 0.000 1.238 61 L HN 0.504 nan 8.230 nan 0.000 0.408 62 D N 4.514 124.910 120.400 -0.008 0.000 2.701 62 D HA -0.197 4.443 4.640 -0.000 0.000 0.235 62 D C 1.188 177.483 176.300 -0.008 0.000 1.155 62 D CA 1.657 55.652 54.000 -0.008 0.000 0.649 62 D CB -1.022 39.772 40.800 -0.009 0.000 1.050 62 D HN 1.213 nan 8.370 nan 0.000 0.425 63 G N -0.800 107.996 108.800 -0.006 0.000 2.159 63 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.256 63 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.256 63 G C 0.128 175.023 174.900 -0.009 0.000 0.977 63 G CA 0.519 45.615 45.100 -0.006 0.000 0.652 63 G HN 0.516 nan 8.290 nan 0.000 0.531 64 Q N 0.339 120.132 119.800 -0.011 0.000 2.309 64 Q HA 0.606 4.946 4.340 -0.000 0.000 0.264 64 Q C -0.263 175.727 176.000 -0.017 0.000 1.008 64 Q CA -0.529 55.264 55.803 -0.016 0.000 0.853 64 Q CB 1.846 30.572 28.738 -0.020 0.000 1.314 64 Q HN 0.217 nan 8.270 nan 0.000 0.448 65 S N 1.085 116.774 115.700 -0.019 0.000 2.564 65 S HA 0.326 4.796 4.470 -0.000 0.000 0.278 65 S C -0.258 174.325 174.600 -0.028 0.000 1.333 65 S CA -0.479 57.709 58.200 -0.019 0.000 1.048 65 S CB 0.678 63.865 63.200 -0.021 0.000 0.900 65 S HN 0.337 nan 8.310 nan 0.000 0.505 66 V N 3.198 123.098 119.914 -0.022 0.000 2.760 66 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 66 V C -0.304 175.779 176.094 -0.019 0.000 1.077 66 V CA -0.762 61.519 62.300 -0.032 0.000 0.910 66 V CB 2.093 33.900 31.823 -0.026 0.000 1.008 66 V HN 0.643 nan 8.190 nan 0.000 0.424 67 V N 5.798 125.692 119.914 -0.034 0.000 2.539 67 V HA 0.642 4.762 4.120 -0.000 0.000 0.292 67 V C -0.527 175.573 176.094 0.011 0.000 1.045 67 V CA -0.097 62.198 62.300 -0.009 0.000 0.945 67 V CB 2.023 33.831 31.823 -0.024 0.000 0.993 67 V HN 0.655 nan 8.190 nan 0.000 0.464 68 V N 5.953 125.899 119.914 0.054 0.000 2.409 68 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 68 V C -0.285 175.868 176.094 0.099 0.000 1.020 68 V CA -0.502 61.837 62.300 0.064 0.000 0.848 68 V CB 1.285 33.142 31.823 0.056 0.000 0.990 68 V HN 0.999 nan 8.190 nan 0.000 0.430 69 C N 5.135 124.495 119.300 0.099 0.000 2.551 69 C HA 0.695 5.155 4.460 -0.000 0.000 0.332 69 C C 0.577 175.657 174.990 0.150 0.000 1.139 69 C CA -0.393 58.702 59.018 0.130 0.000 1.328 69 C CB 1.011 28.820 27.740 0.116 0.000 1.903 69 C HN 1.060 nan 8.230 nan 0.000 0.459 70 S N 3.391 119.195 115.700 0.173 0.000 2.593 70 S HA 0.378 4.848 4.470 -0.000 0.000 0.269 70 S C 0.905 175.642 174.600 0.229 0.000 1.334 70 S CA 0.436 58.726 58.200 0.151 0.000 1.015 70 S CB 1.234 64.497 63.200 0.106 0.000 0.912 70 S HN 1.066 nan 8.310 nan 0.000 0.541 71 T N -2.026 112.621 114.554 0.154 0.000 2.985 71 T HA 0.532 4.882 4.350 -0.000 0.000 0.254 71 T C 1.165 175.912 174.700 0.078 0.000 1.021 71 T CA 0.286 62.498 62.100 0.187 0.000 0.957 71 T CB -0.835 68.098 68.868 0.109 0.000 1.047 71 T HN 1.907 nan 8.240 nan 0.000 0.511 72 G N 1.647 110.432 108.800 -0.025 0.000 2.796 72 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.226 72 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.226 72 G C -0.553 174.326 174.900 -0.035 0.000 1.381 72 G CA -0.458 44.591 45.100 -0.084 0.000 0.867 72 G HN 0.644 nan 8.290 nan 0.000 0.552 73 I N 2.200 122.743 120.570 -0.045 0.000 2.371 73 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 73 I C 1.089 177.197 176.117 -0.016 0.000 1.028 73 I CA 1.165 62.449 61.300 -0.026 0.000 1.345 73 I CB 0.641 38.618 38.000 -0.039 0.000 1.407 73 I HN 1.940 nan 8.210 nan 0.000 0.501 74 G N 3.893 112.693 108.800 -0.001 0.000 2.629 74 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 74 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 74 G C 0.515 175.417 174.900 0.004 0.000 1.232 74 G CA -0.470 44.631 45.100 0.002 0.000 0.803 74 G HN 0.901 nan 8.290 nan 0.000 0.638 75 G N 0.221 109.023 108.800 0.003 0.000 2.440 75 G HA2 0.063 4.023 3.960 -0.000 0.000 0.218 75 G HA3 0.063 4.023 3.960 -0.000 0.000 0.218 75 G C 0.092 174.993 174.900 0.001 0.000 1.154 75 G CA 2.138 47.240 45.100 0.003 0.000 0.767 75 G HN 0.673 nan 8.290 nan 0.000 0.552 76 P HA -0.083 nan 4.420 nan 0.000 0.215 76 P C 2.410 179.715 177.300 0.008 0.000 1.157 76 P CA 2.202 65.288 63.100 -0.024 0.000 0.863 76 P CB -0.160 31.517 31.700 -0.039 0.000 0.787 77 S N -2.318 113.396 115.700 0.023 0.000 2.428 77 S HA -0.072 4.398 4.470 -0.000 0.000 0.230 77 S C 1.862 176.558 174.600 0.160 0.000 1.014 77 S CA 1.479 59.733 58.200 0.089 0.000 0.957 77 S CB -1.783 61.421 63.200 0.005 0.000 0.784 77 S HN 0.072 nan 8.310 nan 0.000 0.499 78 T N 2.990 117.590 114.554 0.075 0.000 2.812 78 T HA -0.072 4.278 4.350 -0.000 0.000 0.264 78 T C 2.345 177.039 174.700 -0.010 0.000 1.042 78 T CA 1.631 63.760 62.100 0.048 0.000 1.140 78 T CB -0.622 68.248 68.868 0.003 0.000 0.870 78 T HN 0.779 nan 8.240 nan 0.000 0.445 79 S N 1.524 117.221 115.700 -0.005 0.000 2.382 79 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 79 S C 2.070 176.664 174.600 -0.010 0.000 1.027 79 S CA 0.867 59.064 58.200 -0.004 0.000 0.991 79 S CB -0.806 62.482 63.200 0.146 0.000 0.823 79 S HN 0.483 nan 8.310 nan 0.000 0.469 80 I N 2.315 122.875 120.570 -0.018 0.000 2.179 80 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 80 I C 3.114 179.140 176.117 -0.153 0.000 1.088 80 I CA 1.180 62.428 61.300 -0.087 0.000 1.357 80 I CB -0.690 37.188 38.000 -0.204 0.000 1.051 80 I HN 0.435 nan 8.210 nan 0.000 0.409 81 A N 0.293 123.002 122.820 -0.185 0.000 1.902 81 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 81 A C 2.420 179.953 177.584 -0.086 0.000 1.181 81 A CA 1.854 53.767 52.037 -0.207 0.000 0.623 81 A CB -0.960 18.002 19.000 -0.063 0.000 0.818 81 A HN 0.249 nan 8.150 nan 0.000 0.443 82 V N 0.057 119.888 119.914 -0.139 0.000 2.307 82 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 82 V C 2.615 178.609 176.094 -0.166 0.000 1.045 82 V CA 2.366 64.486 62.300 -0.299 0.000 1.024 82 V CB -0.713 30.755 31.823 -0.591 0.000 0.651 82 V HN 0.740 nan 8.190 nan 0.000 0.449 83 E N 1.078 121.213 120.200 -0.109 0.000 2.038 83 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 83 E C 2.089 178.698 176.600 0.016 0.000 1.000 83 E CA 2.147 58.534 56.400 -0.022 0.000 0.803 83 E CB -0.323 29.404 29.700 0.045 0.000 0.750 83 E HN 0.692 nan 8.360 nan 0.000 0.448 84 E N -0.050 120.153 120.200 0.005 0.000 2.107 84 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 84 E C 2.373 178.986 176.600 0.023 0.000 0.982 84 E CA 0.971 57.376 56.400 0.008 0.000 0.809 84 E CB -0.186 29.510 29.700 -0.007 0.000 0.756 84 E HN 0.296 nan 8.360 nan 0.000 0.459 85 L N 0.843 122.102 121.223 0.060 0.000 2.079 85 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 85 L C 2.613 179.570 176.870 0.144 0.000 1.081 85 L CA 1.083 55.993 54.840 0.118 0.000 0.752 85 L CB -0.497 41.705 42.059 0.239 0.000 0.896 85 L HN 0.148 nan 8.230 nan 0.000 0.433 86 A N -0.586 122.351 122.820 0.196 0.000 1.930 86 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 86 A C 2.197 179.825 177.584 0.072 0.000 1.175 86 A CA 1.388 53.525 52.037 0.166 0.000 0.627 86 A CB -0.443 18.645 19.000 0.146 0.000 0.815 86 A HN 0.470 nan 8.150 nan 0.000 0.443 87 Q N -0.655 119.172 119.800 0.045 0.000 2.291 87 Q HA -0.019 4.321 4.340 -0.000 0.000 0.206 87 Q C 1.243 177.244 176.000 0.001 0.000 0.976 87 Q CA 0.915 56.727 55.803 0.014 0.000 0.875 87 Q CB -0.213 28.521 28.738 -0.007 0.000 0.927 87 Q HN 0.648 nan 8.270 nan 0.000 0.450 88 L N -1.223 120.004 121.223 0.006 0.000 2.653 88 L HA 0.217 4.557 4.340 -0.000 0.000 0.231 88 L C 0.952 177.815 176.870 -0.011 0.000 1.153 88 L CA 0.372 55.206 54.840 -0.010 0.000 0.933 88 L CB 0.304 42.354 42.059 -0.015 0.000 1.175 88 L HN 0.394 nan 8.230 nan 0.000 0.473 89 G N -0.256 108.544 108.800 0.000 0.000 2.179 89 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 89 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 89 G C 0.225 175.108 174.900 -0.028 0.000 0.990 89 G CA -0.201 44.892 45.100 -0.011 0.000 0.646 89 G HN 0.053 nan 8.290 nan 0.000 0.517 90 V N 1.800 121.694 119.914 -0.034 0.000 2.637 90 V HA 0.450 4.570 4.120 -0.000 0.000 0.296 90 V C 1.373 177.405 176.094 -0.104 0.000 1.046 90 V CA 0.152 62.365 62.300 -0.146 0.000 1.066 90 V CB 1.422 33.088 31.823 -0.263 0.000 0.968 90 V HN 0.332 nan 8.190 nan 0.000 0.483 91 R N 1.725 122.118 120.500 -0.178 0.000 2.487 91 R HA 0.236 4.576 4.340 -0.000 0.000 0.272 91 R C 0.034 176.295 176.300 -0.065 0.000 0.928 91 R CA 0.083 56.163 56.100 -0.033 0.000 1.077 91 R CB 0.996 31.292 30.300 -0.007 0.000 1.265 91 R HN 0.656 nan 8.270 nan 0.000 0.537 92 T N 1.002 115.349 114.554 -0.344 0.000 2.886 92 T HA 0.608 4.958 4.350 -0.000 0.000 0.292 92 T C -1.171 173.207 174.700 -0.537 0.000 1.012 92 T CA -0.271 61.692 62.100 -0.229 0.000 0.982 92 T CB 1.425 70.216 68.868 -0.128 0.000 1.018 92 T HN -0.156 nan 8.240 nan 0.000 0.451 93 F N 2.736 122.677 119.950 -0.016 0.000 2.539 93 F HA 0.560 5.087 4.527 -0.000 0.000 0.328 93 F C -0.878 174.913 175.800 -0.016 0.000 1.148 93 F CA -0.989 57.000 58.000 -0.017 0.000 0.940 93 F CB 1.335 40.320 39.000 -0.026 0.000 1.194 93 F HN 0.207 nan 8.300 nan 0.000 0.438 94 L N 3.920 125.206 121.223 0.105 0.000 2.294 94 L HA 0.499 4.839 4.340 -0.000 0.000 0.283 94 L C -0.040 176.871 176.870 0.069 0.000 1.015 94 L CA -0.631 54.247 54.840 0.063 0.000 0.831 94 L CB 1.328 43.396 42.059 0.015 0.000 1.217 94 L HN 0.458 nan 8.230 nan 0.000 0.420 95 R N 2.691 123.230 120.500 0.064 0.000 2.265 95 R HA 0.678 5.018 4.340 -0.000 0.000 0.314 95 R C -1.112 175.205 176.300 0.028 0.000 1.053 95 R CA -0.216 55.914 56.100 0.050 0.000 0.931 95 R CB 1.275 31.599 30.300 0.040 0.000 1.024 95 R HN 0.410 nan 8.270 nan 0.000 0.457 96 V N 4.245 124.174 119.914 0.025 0.000 2.769 96 V HA 0.978 5.098 4.120 -0.000 0.000 0.312 96 V C -0.346 175.756 176.094 0.014 0.000 1.061 96 V CA 0.253 62.561 62.300 0.013 0.000 0.931 96 V CB 1.697 33.524 31.823 0.006 0.000 1.010 96 V HN 0.986 nan 8.190 nan 0.000 0.433 97 G N 2.923 111.729 108.800 0.010 0.000 2.554 97 G HA2 0.619 4.579 3.960 -0.000 0.000 0.306 97 G HA3 0.619 4.579 3.960 -0.000 0.000 0.306 97 G C -0.666 174.242 174.900 0.012 0.000 1.320 97 G CA 0.102 45.210 45.100 0.012 0.000 0.800 97 G HN 1.172 nan 8.290 nan 0.000 0.481 98 T N -2.561 112.004 114.554 0.018 0.000 2.918 98 T HA 0.772 5.122 4.350 -0.000 0.000 0.286 98 T C -0.420 174.303 174.700 0.037 0.000 1.026 98 T CA -0.499 61.615 62.100 0.024 0.000 1.031 98 T CB 2.123 71.007 68.868 0.025 0.000 1.046 98 T HN 1.070 nan 8.240 nan 0.000 0.479 99 T N 0.053 114.629 114.554 0.037 0.000 2.889 99 T HA 0.638 4.988 4.350 -0.000 0.000 0.315 99 T C -0.399 174.325 174.700 0.039 0.000 1.291 99 T CA -0.442 61.684 62.100 0.042 0.000 1.028 99 T CB 1.309 70.191 68.868 0.023 0.000 1.235 99 T HN 1.151 nan 8.240 nan 0.000 0.491 100 G N 1.974 110.805 108.800 0.051 0.000 2.329 100 G HA2 0.615 4.575 3.960 -0.000 0.000 0.309 100 G HA3 0.615 4.575 3.960 -0.000 0.000 0.309 100 G C 0.190 175.111 174.900 0.035 0.000 1.110 100 G CA -0.149 44.976 45.100 0.043 0.000 0.923 100 G HN 0.999 nan 8.290 nan 0.000 0.430 101 A N 2.358 125.173 122.820 -0.009 0.000 2.407 101 A HA 0.509 4.829 4.320 -0.000 0.000 0.248 101 A C 1.113 178.675 177.584 -0.037 0.000 1.082 101 A CA -0.250 51.751 52.037 -0.060 0.000 0.785 101 A CB 0.207 19.143 19.000 -0.106 0.000 1.020 101 A HN 1.313 nan 8.150 nan 0.000 0.489 102 I N -2.228 118.299 120.570 -0.071 0.000 4.240 102 I HA 0.257 4.427 4.170 -0.000 0.000 0.331 102 I C -0.247 175.840 176.117 -0.050 0.000 1.381 102 I CA -0.325 60.959 61.300 -0.027 0.000 1.136 102 I CB 0.228 38.222 38.000 -0.009 0.000 1.137 102 I HN 0.342 nan 8.210 nan 0.000 0.411 103 Q N 1.932 121.655 119.800 -0.128 0.000 2.282 103 Q HA 0.405 4.745 4.340 -0.000 0.000 0.260 103 Q C -1.973 173.940 176.000 -0.147 0.000 0.964 103 Q CA -1.948 53.775 55.803 -0.135 0.000 0.880 103 Q CB 1.935 30.508 28.738 -0.275 0.000 1.286 103 Q HN -0.040 nan 8.270 nan 0.000 0.445 104 P HA -0.177 nan 4.420 nan 0.000 0.216 104 P C 0.865 178.165 177.300 -0.001 0.000 1.150 104 P CA 1.483 64.587 63.100 0.006 0.000 0.837 104 P CB 0.073 31.809 31.700 0.060 0.000 0.786 105 H N -1.948 117.101 119.070 -0.034 0.000 2.547 105 H HA 0.134 4.690 4.556 -0.000 0.000 0.266 105 H C -0.225 175.072 175.328 -0.053 0.000 0.988 105 H CA 0.218 56.253 56.048 -0.022 0.000 1.147 105 H CB -0.528 29.231 29.762 -0.005 0.000 1.365 105 H HN -0.068 nan 8.280 nan 0.000 0.589 106 V N 3.514 123.149 119.914 -0.465 0.000 2.318 106 V HA 0.093 4.213 4.120 -0.000 0.000 0.271 106 V C -0.118 175.891 176.094 -0.141 0.000 1.030 106 V CA -0.861 61.187 62.300 -0.420 0.000 0.844 106 V CB 0.828 32.272 31.823 -0.632 0.000 1.015 106 V HN 0.346 nan 8.190 nan 0.000 0.460 107 N N 2.865 121.557 118.700 -0.014 0.000 2.530 107 N HA 0.292 5.032 4.740 -0.000 0.000 0.277 107 N C -0.068 175.450 175.510 0.013 0.000 1.168 107 N CA -0.405 52.651 53.050 0.011 0.000 0.979 107 N CB 1.998 40.509 38.487 0.039 0.000 1.141 107 N HN 0.349 nan 8.380 nan 0.000 0.459 108 V N 1.339 121.257 119.914 0.007 0.000 2.584 108 V HA 0.134 4.254 4.120 -0.000 0.000 0.303 108 V C 1.542 177.644 176.094 0.013 0.000 1.035 108 V CA 1.585 63.890 62.300 0.008 0.000 1.172 108 V CB 0.026 31.854 31.823 0.008 0.000 0.896 108 V HN 1.061 nan 8.190 nan 0.000 0.486 109 G N 3.738 112.545 108.800 0.012 0.000 2.232 109 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 109 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 109 G C -0.015 174.897 174.900 0.020 0.000 0.996 109 G CA 0.057 45.163 45.100 0.010 0.000 0.626 109 G HN 0.685 nan 8.290 nan 0.000 0.509 113 V N 4.111 124.035 119.914 0.016 0.000 2.370 113 V HA 0.357 4.477 4.120 -0.000 0.000 0.283 113 V C 0.349 176.439 176.094 -0.007 0.000 1.023 113 V CA -0.417 61.879 62.300 -0.007 0.000 0.857 113 V CB 1.628 33.435 31.823 -0.026 0.000 0.985 113 V HN 0.724 nan 8.190 nan 0.000 0.443 114 T N 3.667 118.213 114.554 -0.013 0.000 2.814 114 T HA 0.161 4.511 4.350 -0.000 0.000 0.297 114 T C 1.290 175.982 174.700 -0.014 0.000 0.956 114 T CA 0.348 62.438 62.100 -0.017 0.000 1.123 114 T CB 0.913 69.769 68.868 -0.021 0.000 0.902 114 T HN 0.975 nan 8.240 nan 0.000 0.528 115 T N 0.187 114.735 114.554 -0.010 0.000 3.044 115 T HA 0.463 4.813 4.350 -0.000 0.000 0.250 115 T C 0.860 175.563 174.700 0.005 0.000 1.081 115 T CA 0.045 62.147 62.100 0.003 0.000 1.040 115 T CB 0.323 69.200 68.868 0.015 0.000 0.962 115 T HN 0.810 nan 8.240 nan 0.000 0.506 116 G N -0.209 108.583 108.800 -0.013 0.000 2.442 116 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 116 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 116 G C -1.614 173.259 174.900 -0.046 0.000 1.564 116 G CA -0.803 44.286 45.100 -0.018 0.000 0.828 116 G HN 0.155 nan 8.290 nan 0.000 0.571 117 S N -0.541 115.132 115.700 -0.045 0.000 2.482 117 S HA 0.596 5.066 4.470 -0.000 0.000 0.303 117 S C 0.215 174.753 174.600 -0.104 0.000 1.091 117 S CA -0.620 57.533 58.200 -0.079 0.000 1.057 117 S CB 1.855 65.027 63.200 -0.046 0.000 1.031 117 S HN 0.809 nan 8.310 nan 0.000 0.485 118 V N 3.838 123.631 119.914 -0.202 0.000 2.479 118 V HA 0.131 4.251 4.120 -0.000 0.000 0.281 118 V C 0.714 176.726 176.094 -0.137 0.000 1.031 118 V CA 0.050 62.195 62.300 -0.258 0.000 1.038 118 V CB -0.281 31.177 31.823 -0.608 0.000 0.981 118 V HN 0.710 nan 8.190 nan 0.000 0.478 119 R N 5.326 125.798 120.500 -0.046 0.000 2.893 119 R HA 0.284 4.624 4.340 -0.000 0.000 0.243 119 R C 0.150 176.494 176.300 0.074 0.000 1.481 119 R CA -0.096 56.019 56.100 0.026 0.000 1.250 119 R CB -0.037 30.299 30.300 0.061 0.000 1.213 119 R HN 0.674 nan 8.270 nan 0.000 0.609 120 L N 2.113 123.391 121.223 0.092 0.000 2.851 120 L HA 0.091 4.431 4.340 -0.000 0.000 0.237 120 L C 0.458 177.438 176.870 0.182 0.000 1.257 120 L CA -0.184 54.788 54.840 0.220 0.000 1.061 120 L CB -0.727 41.523 42.059 0.318 0.000 1.372 120 L HN 0.545 nan 8.230 nan 0.000 0.493 121 D N -1.260 119.215 120.400 0.125 0.000 2.636 121 D HA 0.385 5.025 4.640 -0.000 0.000 0.236 121 D C 0.804 177.165 176.300 0.102 0.000 1.176 121 D CA 0.114 54.171 54.000 0.095 0.000 1.081 121 D CB 1.254 42.092 40.800 0.063 0.000 1.213 121 D HN -0.092 nan 8.370 nan 0.000 0.633 122 G N -1.460 107.385 108.800 0.074 0.000 2.414 122 G HA2 0.285 4.245 3.960 -0.000 0.000 0.198 122 G HA3 0.285 4.245 3.960 -0.000 0.000 0.198 122 G C 1.176 176.107 174.900 0.051 0.000 1.399 122 G CA 0.707 45.855 45.100 0.079 0.000 0.618 122 G HN 0.630 nan 8.290 nan 0.000 1.054 123 A N 1.763 124.567 122.820 -0.027 0.000 2.015 123 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 123 A C 2.618 180.288 177.584 0.144 0.000 1.163 123 A CA 2.402 54.373 52.037 -0.109 0.000 0.646 123 A CB -0.609 18.357 19.000 -0.056 0.000 0.806 123 A HN 0.906 nan 8.150 nan 0.000 0.448 124 S N 0.452 116.254 115.700 0.170 0.000 2.383 124 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 124 S C 1.674 176.411 174.600 0.227 0.000 1.030 124 S CA 1.533 59.868 58.200 0.225 0.000 1.002 124 S CB -0.801 62.484 63.200 0.141 0.000 0.829 124 S HN 0.458 nan 8.310 nan 0.000 0.467 125 L N 0.851 122.189 121.223 0.192 0.000 2.549 125 L HA 0.029 4.369 4.340 -0.000 0.000 0.229 125 L C 2.212 179.138 176.870 0.092 0.000 1.158 125 L CA 0.893 55.819 54.840 0.143 0.000 0.842 125 L CB -0.707 41.430 42.059 0.130 0.000 0.952 125 L HN 0.499 nan 8.230 nan 0.000 0.452 126 H N -1.806 117.182 119.070 -0.137 0.000 2.539 126 H HA 0.048 4.604 4.556 -0.000 0.000 0.267 126 H C 1.277 176.197 175.328 -0.681 0.000 0.982 126 H CA 0.584 56.393 56.048 -0.397 0.000 1.146 126 H CB 0.461 29.916 29.762 -0.513 0.000 1.382 126 H HN 0.364 nan 8.280 nan 0.000 0.577 127 F N -0.264 119.706 119.950 0.033 0.000 2.667 127 F HA 0.428 4.955 4.527 -0.000 0.000 0.288 127 F C 0.904 176.612 175.800 -0.154 0.000 1.086 127 F CA 0.003 57.962 58.000 -0.068 0.000 1.297 127 F CB 1.015 39.959 39.000 -0.093 0.000 1.059 127 F HN -0.030 nan 8.300 nan 0.000 0.624 128 A N 0.119 122.946 122.820 0.010 0.000 2.612 128 A HA 0.637 4.957 4.320 -0.000 0.000 0.293 128 A C -2.685 174.911 177.584 0.020 0.000 1.075 128 A CA -1.345 50.637 52.037 -0.091 0.000 0.680 128 A CB 0.491 19.239 19.000 -0.420 0.000 1.279 128 A HN -0.168 nan 8.150 nan 0.000 0.411 132 F N 4.698 124.667 119.950 0.032 0.000 2.471 132 F HA 0.342 4.869 4.527 -0.000 0.000 0.353 132 F C -2.035 173.782 175.800 0.027 0.000 1.113 132 F CA -1.901 56.118 58.000 0.032 0.000 1.262 132 F CB 0.683 39.709 39.000 0.042 0.000 1.146 132 F HN -0.207 nan 8.300 nan 0.000 0.578 133 P HA 0.260 nan 4.420 nan 0.000 0.284 133 P C -1.643 175.708 177.300 0.085 0.000 1.253 133 P CA -0.556 62.494 63.100 -0.083 0.000 0.800 133 P CB 1.446 33.023 31.700 -0.205 0.000 0.961 134 A N 3.482 126.357 122.820 0.093 0.000 2.798 134 A HA 0.467 4.787 4.320 -0.000 0.000 0.316 134 A C -0.201 177.416 177.584 0.056 0.000 1.506 134 A CA -0.373 51.730 52.037 0.110 0.000 1.162 134 A CB -0.447 18.597 19.000 0.073 0.000 1.138 134 A HN 0.392 nan 8.150 nan 0.000 0.532 135 V N 4.935 124.891 119.914 0.070 0.000 2.735 135 V HA 0.521 4.641 4.120 -0.000 0.000 0.310 135 V C -2.148 173.983 176.094 0.062 0.000 1.061 135 V CA -1.569 60.758 62.300 0.045 0.000 0.913 135 V CB 2.680 34.514 31.823 0.018 0.000 1.005 135 V HN 0.785 nan 8.190 nan 0.000 0.428 136 P HA 0.193 nan 4.420 nan 0.000 0.276 136 P C -0.913 176.433 177.300 0.077 0.000 1.252 136 P CA -0.324 62.806 63.100 0.050 0.000 0.802 136 P CB 0.747 32.460 31.700 0.023 0.000 1.035 137 D N -0.003 120.442 120.400 0.076 0.000 2.458 137 D HA -0.067 4.573 4.640 -0.000 0.000 0.243 137 D C 0.897 177.261 176.300 0.108 0.000 1.146 137 D CA -0.060 54.000 54.000 0.100 0.000 0.877 137 D CB -0.014 40.837 40.800 0.084 0.000 1.176 137 D HN 0.203 nan 8.370 nan 0.000 0.461 138 F N 3.005 122.964 119.950 0.015 0.000 2.126 138 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 138 F C 1.760 177.564 175.800 0.008 0.000 1.096 138 F CA 1.579 59.584 58.000 0.008 0.000 1.255 138 F CB 0.021 39.023 39.000 0.004 0.000 0.997 138 F HN 0.473 nan 8.300 nan 0.000 0.479 139 D N -0.179 120.278 120.400 0.095 0.000 2.117 139 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 139 D C 2.541 178.798 176.300 -0.072 0.000 0.987 139 D CA 1.626 55.627 54.000 0.002 0.000 0.829 139 D CB -0.661 40.170 40.800 0.052 0.000 0.961 139 D HN 0.228 nan 8.370 nan 0.000 0.460 140 V N 1.598 121.487 119.914 -0.041 0.000 2.295 140 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 140 V C 2.588 178.628 176.094 -0.092 0.000 1.049 140 V CA 1.826 64.100 62.300 -0.044 0.000 1.024 140 V CB -0.833 30.987 31.823 -0.004 0.000 0.648 140 V HN 0.182 nan 8.190 nan 0.000 0.447 141 A N -0.391 122.346 122.820 -0.139 0.000 1.933 141 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 141 A C 2.384 179.831 177.584 -0.227 0.000 1.175 141 A CA 2.423 54.357 52.037 -0.172 0.000 0.628 141 A CB -0.869 18.014 19.000 -0.195 0.000 0.814 141 A HN 0.516 nan 8.150 nan 0.000 0.444 142 T N 0.554 114.909 114.554 -0.331 0.000 2.701 142 T HA 0.191 4.541 4.350 -0.000 0.000 0.263 142 T C 1.437 176.045 174.700 -0.153 0.000 1.040 142 T CA 0.911 62.833 62.100 -0.298 0.000 1.147 142 T CB -0.601 68.058 68.868 -0.348 0.000 0.865 142 T HN 0.672 nan 8.240 nan 0.000 0.426 146 A N 1.741 124.526 122.820 -0.058 0.000 1.883 146 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 146 A C 2.254 179.815 177.584 -0.037 0.000 1.186 146 A CA 2.485 54.496 52.037 -0.044 0.000 0.624 146 A CB -0.865 18.110 19.000 -0.041 0.000 0.822 146 A HN 0.493 nan 8.150 nan 0.000 0.444 147 A N -0.230 122.568 122.820 -0.037 0.000 1.877 147 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 147 A C 2.541 180.107 177.584 -0.031 0.000 1.186 147 A CA 2.314 54.332 52.037 -0.031 0.000 0.620 147 A CB -1.136 17.847 19.000 -0.029 0.000 0.822 147 A HN 1.153 nan 8.150 nan 0.000 0.443 148 A N -0.770 122.030 122.820 -0.034 0.000 1.908 148 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 148 A C 2.144 179.705 177.584 -0.038 0.000 1.181 148 A CA 1.785 53.801 52.037 -0.035 0.000 0.627 148 A CB -0.577 18.401 19.000 -0.037 0.000 0.818 148 A HN 0.681 nan 8.150 nan 0.000 0.445 149 Q N -0.670 119.105 119.800 -0.041 0.000 2.046 149 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 149 Q C 1.747 177.728 176.000 -0.032 0.000 0.975 149 Q CA 1.493 57.272 55.803 -0.041 0.000 0.836 149 Q CB -0.190 28.524 28.738 -0.041 0.000 0.896 149 Q HN 0.775 nan 8.270 nan 0.000 0.428 150 E N 0.522 120.705 120.200 -0.028 0.000 2.472 150 E HA -0.111 4.239 4.350 -0.000 0.000 0.200 150 E C 1.811 178.398 176.600 -0.021 0.000 1.046 150 E CA 0.945 57.332 56.400 -0.022 0.000 0.871 150 E CB 0.051 29.738 29.700 -0.021 0.000 0.806 150 E HN 0.262 nan 8.360 nan 0.000 0.533 151 S N -0.848 114.838 115.700 -0.023 0.000 2.501 151 S HA 0.125 4.595 4.470 -0.000 0.000 0.220 151 S C 1.695 176.283 174.600 -0.020 0.000 0.997 151 S CA 0.391 58.579 58.200 -0.020 0.000 0.919 151 S CB 0.388 63.575 63.200 -0.021 0.000 0.778 151 S HN 0.337 nan 8.310 nan 0.000 0.523 152 G N 0.612 109.399 108.800 -0.022 0.000 2.157 152 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.239 152 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.239 152 G C 0.246 175.131 174.900 -0.024 0.000 0.982 152 G CA 0.003 45.090 45.100 -0.021 0.000 0.650 152 G HN 1.219 nan 8.290 nan 0.000 0.527 153 A N -0.110 122.692 122.820 -0.029 0.000 2.287 153 A HA 0.769 5.089 4.320 -0.000 0.000 0.273 153 A C 0.726 178.278 177.584 -0.053 0.000 1.091 153 A CA 0.768 52.786 52.037 -0.032 0.000 0.817 153 A CB 0.452 19.435 19.000 -0.028 0.000 1.069 153 A HN 0.795 nan 8.150 nan 0.000 0.492 154 T N 1.170 115.688 114.554 -0.060 0.000 2.794 154 T HA 0.458 4.808 4.350 -0.000 0.000 0.296 154 T C -0.244 174.330 174.700 -0.209 0.000 0.949 154 T CA -0.106 61.920 62.100 -0.123 0.000 1.101 154 T CB 0.431 69.249 68.868 -0.084 0.000 0.905 154 T HN 0.418 nan 8.240 nan 0.000 0.516 155 V N 5.303 125.042 119.914 -0.293 0.000 2.448 155 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 155 V C -0.106 175.746 176.094 -0.402 0.000 1.025 155 V CA -0.934 61.210 62.300 -0.259 0.000 0.859 155 V CB 1.257 33.005 31.823 -0.124 0.000 0.988 155 V HN 0.874 nan 8.190 nan 0.000 0.431 159 V N 0.691 120.584 119.914 -0.036 0.000 2.583 159 V HA 0.543 4.663 4.120 -0.000 0.000 0.287 159 V C 0.417 176.439 176.094 -0.120 0.000 1.051 159 V CA 0.079 62.335 62.300 -0.074 0.000 1.010 159 V CB 1.285 33.060 31.823 -0.080 0.000 0.988 159 V HN 0.756 nan 8.190 nan 0.000 0.478 160 T N 3.903 118.374 114.554 -0.138 0.000 2.855 160 T HA 0.641 4.991 4.350 -0.000 0.000 0.281 160 T C -0.017 174.526 174.700 -0.263 0.000 1.007 160 T CA -0.287 61.706 62.100 -0.178 0.000 1.009 160 T CB 1.614 70.418 68.868 -0.107 0.000 0.983 160 T HN 0.898 nan 8.240 nan 0.000 0.455 161 A N 2.238 124.823 122.820 -0.391 0.000 2.276 161 A HA 0.608 4.928 4.320 -0.000 0.000 0.300 161 A C 0.376 177.888 177.584 -0.120 0.000 1.235 161 A CA -0.472 51.294 52.037 -0.452 0.000 0.867 161 A CB 0.368 18.834 19.000 -0.890 0.000 1.137 161 A HN 0.638 nan 8.150 nan 0.000 0.527 162 S N 2.203 117.863 115.700 -0.067 0.000 2.461 162 S HA 0.514 4.984 4.470 -0.000 0.000 0.322 162 S C -0.087 174.549 174.600 0.060 0.000 1.063 162 S CA -0.333 57.879 58.200 0.020 0.000 1.120 162 S CB 0.361 63.557 63.200 -0.007 0.000 0.968 162 S HN 0.927 nan 8.310 nan 0.000 0.467 163 S N 3.250 118.994 115.700 0.074 0.000 2.509 163 S HA 0.353 4.823 4.470 -0.000 0.000 0.297 163 S C 0.495 175.087 174.600 -0.013 0.000 1.118 163 S CA -0.614 57.595 58.200 0.014 0.000 1.074 163 S CB 1.178 64.317 63.200 -0.103 0.000 1.038 163 S HN 0.729 nan 8.310 nan 0.000 0.498 164 D N 1.803 122.197 120.400 -0.010 0.000 2.348 164 D HA 0.083 4.723 4.640 -0.000 0.000 0.216 164 D C 0.820 177.104 176.300 -0.026 0.000 0.970 164 D CA 0.953 54.951 54.000 -0.002 0.000 0.889 164 D CB 0.152 40.969 40.800 0.029 0.000 0.912 164 D HN 0.707 nan 8.370 nan 0.000 0.524 165 T N -4.100 110.400 114.554 -0.090 0.000 2.916 165 T HA 0.306 4.656 4.350 -0.000 0.000 0.292 165 T C 0.513 175.142 174.700 -0.117 0.000 1.055 165 T CA -0.895 61.163 62.100 -0.069 0.000 1.009 165 T CB 1.238 70.056 68.868 -0.083 0.000 1.118 165 T HN -0.099 nan 8.240 nan 0.000 0.497 166 F N -0.215 119.589 119.950 -0.243 0.000 2.387 166 F HA 0.207 4.734 4.527 0.000 0.000 0.294 166 F C 1.029 176.484 175.800 -0.574 0.000 1.093 166 F CA 0.639 58.372 58.000 -0.445 0.000 1.420 166 F CB 0.020 38.674 39.000 -0.576 0.000 1.086 166 F HN 0.681 nan 8.300 nan 0.000 0.531 167 Y N 0.657 120.900 120.300 -0.096 0.000 2.414 167 Y HA 0.138 4.688 4.550 -0.000 0.000 0.248 167 Y C -0.510 175.207 175.900 -0.304 0.000 1.054 167 Y CA 0.347 58.347 58.100 -0.167 0.000 1.156 167 Y CB -1.831 36.622 38.460 -0.013 0.000 1.051 167 Y HN -0.232 nan 8.280 nan 0.000 0.485 168 P HA -0.070 nan 4.420 nan 0.000 0.219 168 P C 1.423 178.460 177.300 -0.439 0.000 1.150 168 P CA 2.031 64.993 63.100 -0.230 0.000 0.814 168 P CB -0.178 31.450 31.700 -0.122 0.000 0.787 169 G N 0.102 108.531 108.800 -0.618 0.000 2.559 169 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 169 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 169 G C 1.291 175.721 174.900 -0.783 0.000 1.126 169 G CA 0.301 44.761 45.100 -1.067 0.000 0.778 169 G HN 0.391 nan 8.290 nan 0.000 0.543 170 Q N -0.661 118.669 119.800 -0.783 0.000 2.157 170 Q HA 0.217 4.557 4.340 -0.000 0.000 0.229 170 Q C -0.070 175.562 176.000 -0.614 0.000 0.827 170 Q CA -0.304 54.761 55.803 -1.230 0.000 1.055 170 Q CB 0.612 28.477 28.738 -1.455 0.000 1.157 170 Q HN 0.556 nan 8.270 nan 0.000 0.482 171 E N 1.761 121.739 120.200 -0.370 0.000 2.269 171 E HA -0.228 4.122 4.350 -0.000 0.000 0.223 171 E C -0.853 175.572 176.600 -0.292 0.000 1.244 171 E CA 0.204 56.447 56.400 -0.262 0.000 0.713 171 E CB -0.326 29.372 29.700 -0.005 0.000 1.178 171 E HN 0.341 nan 8.360 nan 0.000 0.370 172 R N 0.154 120.466 120.500 -0.314 0.000 2.265 172 R HA 0.166 4.506 4.340 -0.000 0.000 0.314 172 R C 0.306 176.483 176.300 -0.205 0.000 1.053 172 R CA -0.124 55.887 56.100 -0.149 0.000 0.931 172 R CB 0.457 30.735 30.300 -0.036 0.000 1.024 172 R HN 0.213 nan 8.270 nan 0.000 0.457 173 Y N 0.277 120.598 120.300 0.036 0.000 2.478 173 Y HA -0.030 4.520 4.550 -0.000 0.000 0.261 173 Y C 0.785 176.702 175.900 0.027 0.000 1.127 173 Y CA -0.124 57.992 58.100 0.027 0.000 1.288 173 Y CB 0.458 38.927 38.460 0.014 0.000 1.084 173 Y HN 0.530 nan 8.280 nan 0.000 0.530 174 D N 1.508 122.008 120.400 0.166 0.000 2.600 174 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 174 D C 0.155 176.499 176.300 0.073 0.000 1.119 174 D CA 0.282 54.353 54.000 0.118 0.000 1.051 174 D CB -0.247 40.627 40.800 0.124 0.000 1.106 174 D HN 0.236 nan 8.370 nan 0.000 0.491 175 T N -3.425 111.144 114.554 0.025 0.000 2.804 175 T HA 0.286 4.636 4.350 -0.000 0.000 0.290 175 T C 0.716 175.418 174.700 0.003 0.000 1.099 175 T CA -1.010 61.059 62.100 -0.051 0.000 1.011 175 T CB 0.739 69.547 68.868 -0.100 0.000 1.291 175 T HN 0.051 nan 8.240 nan 0.000 0.523 176 F N 1.506 121.379 119.950 -0.127 0.000 2.095 176 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 176 F C 2.511 178.285 175.800 -0.042 0.000 1.104 176 F CA 2.417 60.369 58.000 -0.079 0.000 1.232 176 F CB -0.262 38.684 39.000 -0.089 0.000 0.987 176 F HN 0.809 nan 8.300 nan 0.000 0.475 177 T N -3.164 111.231 114.554 -0.265 0.000 3.044 177 T HA 0.265 4.615 4.350 -0.000 0.000 0.255 177 T C 1.752 176.355 174.700 -0.161 0.000 1.073 177 T CA 0.632 62.533 62.100 -0.331 0.000 1.125 177 T CB -0.172 68.612 68.868 -0.140 0.000 0.908 177 T HN 0.687 nan 8.240 nan 0.000 0.480 178 G N 1.728 110.489 108.800 -0.064 0.000 2.155 178 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 178 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 178 G C 0.111 175.080 174.900 0.115 0.000 0.983 178 G CA 0.204 45.326 45.100 0.037 0.000 0.676 178 G HN 0.708 nan 8.290 nan 0.000 0.528 179 R N -0.945 119.582 120.500 0.044 0.000 2.664 179 R HA 0.667 5.007 4.340 -0.000 0.000 0.286 179 R C -0.686 175.610 176.300 -0.005 0.000 0.967 179 R CA -0.755 55.388 56.100 0.072 0.000 0.933 179 R CB 2.382 32.705 30.300 0.038 0.000 1.146 179 R HN 0.074 nan 8.270 nan 0.000 0.468 180 V N 2.868 122.791 119.914 0.015 0.000 2.531 180 V HA 0.176 4.296 4.120 -0.000 0.000 0.301 180 V C 0.052 176.189 176.094 0.071 0.000 1.034 180 V CA -0.834 61.432 62.300 -0.056 0.000 0.865 180 V CB 2.005 33.658 31.823 -0.285 0.000 0.995 180 V HN 0.527 nan 8.190 nan 0.000 0.424 181 V N 5.968 125.944 119.914 0.103 0.000 3.032 181 V HA 0.078 4.198 4.120 -0.000 0.000 0.307 181 V C 1.876 178.035 176.094 0.109 0.000 1.097 181 V CA 0.505 62.874 62.300 0.115 0.000 1.191 181 V CB 0.898 32.809 31.823 0.147 0.000 0.964 181 V HN 0.953 nan 8.190 nan 0.000 0.494 182 R N 3.164 123.702 120.500 0.064 0.000 2.134 182 R HA -0.237 4.103 4.340 -0.000 0.000 0.248 182 R C 2.277 178.568 176.300 -0.015 0.000 1.143 182 R CA 2.647 58.765 56.100 0.030 0.000 0.957 182 R CB -0.389 29.917 30.300 0.010 0.000 0.867 182 R HN 0.836 nan 8.270 nan 0.000 0.441 183 R N -0.652 119.806 120.500 -0.071 0.000 2.119 183 R HA -0.177 4.163 4.340 -0.000 0.000 0.246 183 R C 1.579 177.660 176.300 -0.364 0.000 1.146 183 R CA 2.078 58.022 56.100 -0.260 0.000 0.962 183 R CB -0.256 29.799 30.300 -0.409 0.000 0.863 183 R HN 0.248 nan 8.270 nan 0.000 0.442 184 F N 0.573 120.542 119.950 0.031 0.000 2.727 184 F HA 0.211 4.738 4.527 -0.000 0.000 0.302 184 F C 0.394 176.198 175.800 0.005 0.000 1.097 184 F CA -0.374 57.643 58.000 0.028 0.000 1.330 184 F CB 0.393 39.413 39.000 0.033 0.000 1.084 184 F HN -0.058 nan 8.300 nan 0.000 0.578 185 Q N 0.461 120.340 119.800 0.131 0.000 2.289 185 Q HA 0.303 4.643 4.340 -0.000 0.000 0.273 185 Q C 1.286 177.326 176.000 0.066 0.000 1.029 185 Q CA 0.803 56.688 55.803 0.138 0.000 0.896 185 Q CB 0.656 29.467 28.738 0.121 0.000 1.182 185 Q HN 0.514 nan 8.270 nan 0.000 0.385 186 G N 1.867 110.720 108.800 0.089 0.000 2.179 186 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 186 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 186 G C 0.393 175.242 174.900 -0.085 0.000 0.977 186 G CA 0.363 45.466 45.100 0.006 0.000 0.641 186 G HN 0.745 nan 8.290 nan 0.000 0.533 190 E N 0.219 120.290 120.200 -0.216 0.000 2.065 190 E HA -0.208 4.142 4.350 -0.000 0.000 0.201 190 E C 1.229 177.730 176.600 -0.163 0.000 1.016 190 E CA 2.343 58.559 56.400 -0.307 0.000 0.818 190 E CB -0.270 29.069 29.700 -0.601 0.000 0.749 190 E HN 0.523 nan 8.360 nan 0.000 0.453 191 W N 0.540 121.847 121.300 0.012 0.000 2.388 191 W HA -0.085 4.575 4.660 -0.000 0.000 0.294 191 W C 2.673 179.159 176.519 -0.055 0.000 1.212 191 W CA 0.279 57.597 57.345 -0.044 0.000 1.271 191 W CB -0.143 29.239 29.460 -0.131 0.000 1.126 191 W HN 0.186 nan 8.180 nan 0.000 0.535 192 Q N 0.482 120.372 119.800 0.150 0.000 2.061 192 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 192 Q C 0.622 176.664 176.000 0.070 0.000 0.984 192 Q CA 1.100 56.952 55.803 0.082 0.000 0.846 192 Q CB -0.343 28.429 28.738 0.056 0.000 0.902 192 Q HN 0.132 nan 8.270 nan 0.000 0.421 196 V N 2.018 121.946 119.914 0.023 0.000 2.763 196 V HA 0.134 4.254 4.120 -0.000 0.000 0.306 196 V C 1.725 177.763 176.094 -0.094 0.000 1.059 196 V CA 0.435 62.700 62.300 -0.059 0.000 1.138 196 V CB 1.384 33.148 31.823 -0.098 0.000 0.940 196 V HN 0.269 nan 8.190 nan 0.000 0.489 197 L N 3.501 124.645 121.223 -0.131 0.000 2.253 197 L HA 0.212 4.552 4.340 -0.000 0.000 0.205 197 L C 0.812 177.574 176.870 -0.180 0.000 1.078 197 L CA 0.847 55.597 54.840 -0.150 0.000 0.805 197 L CB -0.078 41.904 42.059 -0.128 0.000 0.963 197 L HN 1.004 nan 8.230 nan 0.000 0.459 198 N N -2.729 115.844 118.700 -0.212 0.000 3.046 198 N HA 0.333 5.073 4.740 -0.000 0.000 0.243 198 N C -1.419 173.932 175.510 -0.266 0.000 1.452 198 N CA -0.764 52.179 53.050 -0.178 0.000 0.882 198 N CB 1.027 39.457 38.487 -0.094 0.000 1.425 198 N HN -0.286 nan 8.380 nan 0.000 0.517 199 F N 0.108 120.012 119.950 -0.077 0.000 2.450 199 F HA 0.568 5.095 4.527 -0.000 0.000 0.332 199 F C 0.044 175.795 175.800 -0.081 0.000 1.093 199 F CA 0.041 57.984 58.000 -0.095 0.000 1.003 199 F CB 1.743 40.670 39.000 -0.122 0.000 1.151 199 F HN 0.817 nan 8.300 nan 0.000 0.474 203 S N 0.902 116.603 115.700 0.000 0.000 2.368 203 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 203 S C 2.198 176.794 174.600 -0.008 0.000 1.030 203 S CA 1.119 59.315 58.200 -0.007 0.000 0.999 203 S CB -0.304 62.889 63.200 -0.010 0.000 0.844 203 S HN 0.287 nan 8.310 nan 0.000 0.459 204 A N 1.658 124.478 122.820 0.000 0.000 1.902 204 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 204 A C 2.431 180.026 177.584 0.018 0.000 1.181 204 A CA 2.140 54.186 52.037 0.014 0.000 0.623 204 A CB -1.607 17.407 19.000 0.024 0.000 0.818 204 A HN 0.576 nan 8.150 nan 0.000 0.443 205 T N -0.122 114.436 114.554 0.008 0.000 2.770 205 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 205 T C 1.864 176.512 174.700 -0.087 0.000 1.039 205 T CA 1.356 63.456 62.100 -0.000 0.000 1.142 205 T CB -0.387 68.486 68.868 0.009 0.000 0.868 205 T HN 0.324 nan 8.240 nan 0.000 0.435 206 L N 1.328 122.496 121.223 -0.091 0.000 1.971 206 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 206 L C 2.164 178.950 176.870 -0.139 0.000 1.072 206 L CA 1.781 56.533 54.840 -0.146 0.000 0.758 206 L CB -0.830 41.175 42.059 -0.091 0.000 0.889 206 L HN 0.252 nan 8.230 nan 0.000 0.433 207 L N -1.081 120.107 121.223 -0.060 0.000 2.093 207 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 207 L C 1.249 178.122 176.870 0.005 0.000 1.085 207 L CA 0.694 55.525 54.840 -0.015 0.000 0.755 207 L CB -1.090 40.981 42.059 0.020 0.000 0.904 207 L HN 0.295 nan 8.230 nan 0.000 0.435 211 A N 1.224 124.054 122.820 0.016 0.000 2.067 211 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 211 A C 1.893 179.564 177.584 0.146 0.000 1.158 211 A CA 2.327 54.450 52.037 0.144 0.000 0.661 211 A CB -0.458 18.716 19.000 0.289 0.000 0.801 211 A HN 1.059 nan 8.150 nan 0.000 0.452 212 S N -2.143 113.518 115.700 -0.065 0.000 2.540 212 S HA 0.213 4.683 4.470 -0.000 0.000 0.218 212 S C 0.821 175.372 174.600 -0.081 0.000 0.977 212 S CA 0.585 58.668 58.200 -0.195 0.000 0.918 212 S CB 0.153 63.029 63.200 -0.540 0.000 0.806 212 S HN 0.257 nan 8.310 nan 0.000 0.496 213 S N 0.436 116.104 115.700 -0.054 0.000 2.780 213 S HA 0.542 5.012 4.470 -0.000 0.000 0.248 213 S C 0.982 175.585 174.600 0.005 0.000 1.036 213 S CA -0.109 58.074 58.200 -0.028 0.000 1.061 213 S CB 0.745 63.900 63.200 -0.075 0.000 1.037 213 S HN 1.055 nan 8.310 nan 0.000 0.584 214 G N 2.008 110.823 108.800 0.025 0.000 2.198 214 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 214 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 214 G C -0.272 174.663 174.900 0.058 0.000 1.042 214 G CA 0.043 45.170 45.100 0.045 0.000 0.791 214 G HN 0.458 nan 8.290 nan 0.000 0.502 215 L N -0.931 120.329 121.223 0.062 0.000 2.354 215 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 215 L C 0.365 177.309 176.870 0.124 0.000 1.005 215 L CA -1.151 53.762 54.840 0.122 0.000 0.819 215 L CB 1.881 44.026 42.059 0.144 0.000 1.311 215 L HN 0.001 nan 8.230 nan 0.000 0.423 216 K N 1.881 122.375 120.400 0.158 0.000 2.211 216 K HA 0.783 5.103 4.320 -0.000 0.000 0.275 216 K C -0.704 176.000 176.600 0.174 0.000 1.024 216 K CA -0.341 56.022 56.287 0.126 0.000 0.887 216 K CB 1.876 34.425 32.500 0.082 0.000 1.084 216 K HN 0.666 nan 8.250 nan 0.000 0.463 217 A N 1.716 124.609 122.820 0.122 0.000 2.566 217 A HA 0.906 5.226 4.320 -0.000 0.000 0.292 217 A C -0.834 176.790 177.584 0.067 0.000 1.112 217 A CA -0.632 51.479 52.037 0.124 0.000 0.707 217 A CB 2.135 21.182 19.000 0.079 0.000 1.302 217 A HN 0.738 nan 8.150 nan 0.000 0.409 218 G N -1.255 107.578 108.800 0.056 0.000 2.646 218 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 218 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 218 G C -1.442 173.471 174.900 0.023 0.000 1.445 218 G CA -0.268 44.846 45.100 0.024 0.000 0.814 218 G HN 1.270 nan 8.290 nan 0.000 0.495 219 C N 0.058 119.363 119.300 0.007 0.000 2.535 219 C HA 0.820 5.280 4.460 -0.000 0.000 0.319 219 C C -0.035 174.954 174.990 -0.001 0.000 1.171 219 C CA -0.718 58.304 59.018 0.007 0.000 1.394 219 C CB 0.649 28.392 27.740 0.004 0.000 1.990 219 C HN 0.747 nan 8.230 nan 0.000 0.466 220 V N 2.490 122.404 119.914 0.001 0.000 2.823 220 V HA 0.983 5.103 4.120 -0.000 0.000 0.312 220 V C -0.561 175.535 176.094 0.003 0.000 1.072 220 V CA 0.013 62.312 62.300 -0.002 0.000 0.937 220 V CB 2.013 33.831 31.823 -0.008 0.000 1.013 220 V HN 1.285 nan 8.190 nan 0.000 0.430 221 A N 3.571 126.394 122.820 0.005 0.000 2.520 221 A HA 0.852 5.172 4.320 -0.000 0.000 0.298 221 A C -0.282 177.308 177.584 0.011 0.000 1.051 221 A CA -0.102 51.940 52.037 0.008 0.000 0.690 221 A CB 1.735 20.740 19.000 0.009 0.000 1.281 221 A HN 1.576 nan 8.150 nan 0.000 0.402 222 G N 0.423 109.228 108.800 0.009 0.000 2.332 222 G HA2 0.518 4.478 3.960 -0.000 0.000 0.310 222 G HA3 0.518 4.478 3.960 -0.000 0.000 0.310 222 G C -0.403 174.503 174.900 0.011 0.000 1.123 222 G CA -0.331 44.774 45.100 0.009 0.000 0.873 222 G HN 0.912 nan 8.290 nan 0.000 0.460 223 V N 4.208 124.130 119.914 0.014 0.000 2.439 223 V HA 0.065 4.185 4.120 -0.000 0.000 0.271 223 V C 1.434 177.534 176.094 0.009 0.000 1.040 223 V CA 0.144 62.450 62.300 0.009 0.000 1.002 223 V CB 0.518 32.343 31.823 0.002 0.000 1.000 223 V HN 0.768 nan 8.190 nan 0.000 0.477 224 I N 3.950 124.529 120.570 0.015 0.000 3.708 224 I HA 0.436 4.606 4.170 -0.000 0.000 0.302 224 I C 0.612 176.744 176.117 0.023 0.000 1.255 224 I CA 0.471 61.781 61.300 0.017 0.000 1.362 224 I CB 0.437 38.450 38.000 0.022 0.000 1.100 224 I HN 0.523 nan 8.210 nan 0.000 0.434 225 I N -1.067 119.518 120.570 0.025 0.000 2.894 225 I HA 0.543 4.713 4.170 -0.000 0.000 0.302 225 I C -1.689 174.434 176.117 0.011 0.000 1.188 225 I CA -0.747 60.567 61.300 0.024 0.000 1.014 225 I CB 2.253 40.275 38.000 0.036 0.000 1.242 225 I HN -0.103 nan 8.210 nan 0.000 0.430 226 N N 4.154 122.858 118.700 0.008 0.000 2.446 226 N HA 0.349 5.089 4.740 -0.000 0.000 0.265 226 N C 0.302 175.820 175.510 0.013 0.000 0.975 226 N CA -0.539 52.510 53.050 -0.002 0.000 0.928 226 N CB 1.771 40.249 38.487 -0.015 0.000 1.160 226 N HN 0.658 nan 8.380 nan 0.000 0.495 227 R N 1.063 121.577 120.500 0.022 0.000 2.285 227 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 227 R C 1.111 177.433 176.300 0.037 0.000 1.068 227 R CA 0.930 57.052 56.100 0.037 0.000 1.004 227 R CB -0.423 29.917 30.300 0.067 0.000 0.873 227 R HN 0.670 nan 8.270 nan 0.000 0.467 228 T N -3.264 111.305 114.554 0.025 0.000 3.069 228 T HA 0.164 4.514 4.350 -0.000 0.000 0.252 228 T C 0.554 175.267 174.700 0.021 0.000 1.053 228 T CA -0.200 61.915 62.100 0.025 0.000 0.964 228 T CB 0.396 69.276 68.868 0.020 0.000 1.005 228 T HN 0.059 nan 8.240 nan 0.000 0.532 229 Q N 0.593 120.405 119.800 0.019 0.000 2.316 229 Q HA 0.456 4.796 4.340 -0.000 0.000 0.264 229 Q C 0.208 176.222 176.000 0.023 0.000 0.987 229 Q CA -0.989 54.825 55.803 0.019 0.000 0.852 229 Q CB 2.033 30.780 28.738 0.015 0.000 1.287 229 Q HN -0.085 nan 8.270 nan 0.000 0.448 230 K N 1.150 121.564 120.400 0.023 0.000 2.400 230 K HA 0.052 4.372 4.320 -0.000 0.000 0.194 230 K C -0.292 176.324 176.600 0.025 0.000 1.033 230 K CA 0.446 56.748 56.287 0.025 0.000 1.021 230 K CB 0.409 32.923 32.500 0.024 0.000 0.808 230 K HN 0.648 nan 8.250 nan 0.000 0.505 231 E N 0.953 121.167 120.200 0.023 0.000 2.392 231 E HA 0.082 4.432 4.350 -0.000 0.000 0.264 231 E C -0.041 176.575 176.600 0.026 0.000 1.024 231 E CA 0.192 56.606 56.400 0.023 0.000 0.903 231 E CB 0.794 30.507 29.700 0.021 0.000 0.963 231 E HN -0.020 nan 8.360 nan 0.000 0.432 232 I N 4.663 125.250 120.570 0.028 0.000 2.336 232 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 232 I C -1.792 174.343 176.117 0.030 0.000 0.991 232 I CA -2.116 59.203 61.300 0.032 0.000 1.227 232 I CB 0.809 38.830 38.000 0.034 0.000 1.366 232 I HN 0.402 nan 8.210 nan 0.000 0.466 233 P HA 0.133 nan 4.420 nan 0.000 0.276 233 P C -0.652 176.668 177.300 0.033 0.000 1.230 233 P CA -0.286 62.829 63.100 0.025 0.000 0.776 233 P CB 0.787 32.498 31.700 0.019 0.000 0.888 234 D N 1.017 121.438 120.400 0.034 0.000 2.371 234 D HA -0.084 4.556 4.640 -0.000 0.000 0.242 234 D C 1.021 177.361 176.300 0.068 0.000 1.218 234 D CA -0.214 53.820 54.000 0.056 0.000 0.945 234 D CB 0.667 41.499 40.800 0.053 0.000 1.137 234 D HN 0.542 nan 8.370 nan 0.000 0.464 235 H N 0.578 119.654 119.070 0.009 0.000 2.353 235 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 235 H C 2.011 177.343 175.328 0.006 0.000 1.090 235 H CA 2.689 58.741 56.048 0.007 0.000 1.327 235 H CB -0.195 29.570 29.762 0.005 0.000 1.383 235 H HN 0.511 nan 8.280 nan 0.000 0.508 236 A N -0.415 122.418 122.820 0.022 0.000 1.908 236 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 236 A C 2.479 180.015 177.584 -0.081 0.000 1.181 236 A CA 2.167 54.185 52.037 -0.031 0.000 0.627 236 A CB -1.105 17.919 19.000 0.041 0.000 0.818 236 A HN 0.597 nan 8.150 nan 0.000 0.445 237 T N 0.688 115.213 114.554 -0.048 0.000 2.746 237 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 237 T C 1.822 176.481 174.700 -0.069 0.000 1.039 237 T CA 1.370 63.445 62.100 -0.041 0.000 1.142 237 T CB -0.410 68.449 68.868 -0.015 0.000 0.866 237 T HN 0.364 nan 8.240 nan 0.000 0.444 238 L N 0.669 121.831 121.223 -0.101 0.000 2.012 238 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 238 L C 2.796 179.574 176.870 -0.153 0.000 1.073 238 L CA 1.543 56.312 54.840 -0.118 0.000 0.748 238 L CB -0.630 41.353 42.059 -0.128 0.000 0.891 238 L HN 0.251 nan 8.230 nan 0.000 0.431 239 K N 0.170 120.418 120.400 -0.252 0.000 2.032 239 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 239 K C 2.000 178.540 176.600 -0.100 0.000 1.048 239 K CA 1.617 57.785 56.287 -0.197 0.000 0.927 239 K CB -0.173 32.188 32.500 -0.232 0.000 0.712 239 K HN 0.338 nan 8.250 nan 0.000 0.441 240 E N 0.008 120.160 120.200 -0.081 0.000 2.110 240 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 240 E C 1.905 178.482 176.600 -0.038 0.000 0.988 240 E CA 1.515 57.887 56.400 -0.047 0.000 0.804 240 E CB 0.093 29.773 29.700 -0.034 0.000 0.745 240 E HN 0.233 nan 8.360 nan 0.000 0.458 241 T N 0.250 114.779 114.554 -0.042 0.000 2.777 241 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 241 T C 1.609 176.292 174.700 -0.028 0.000 1.040 241 T CA 1.292 63.375 62.100 -0.028 0.000 1.141 241 T CB -0.164 68.689 68.868 -0.025 0.000 0.868 241 T HN 0.100 nan 8.240 nan 0.000 0.444 242 E N 1.099 121.275 120.200 -0.039 0.000 2.038 242 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 242 E C 2.330 178.912 176.600 -0.030 0.000 1.000 242 E CA 1.311 57.691 56.400 -0.034 0.000 0.803 242 E CB -0.413 29.261 29.700 -0.044 0.000 0.750 242 E HN 0.457 nan 8.360 nan 0.000 0.448 243 A N 0.402 123.203 122.820 -0.032 0.000 1.898 243 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 243 A C 2.127 179.697 177.584 -0.023 0.000 1.181 243 A CA 1.826 53.846 52.037 -0.027 0.000 0.620 243 A CB -0.498 18.486 19.000 -0.027 0.000 0.819 243 A HN 0.120 nan 8.150 nan 0.000 0.442 244 R N 0.630 121.117 120.500 -0.022 0.000 2.080 244 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 244 R C 2.262 178.552 176.300 -0.017 0.000 1.137 244 R CA 2.434 58.523 56.100 -0.018 0.000 0.943 244 R CB -0.864 29.426 30.300 -0.017 0.000 0.846 244 R HN 0.429 nan 8.270 nan 0.000 0.431 245 S N 0.742 116.433 115.700 -0.016 0.000 2.370 245 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 245 S C 1.903 176.494 174.600 -0.014 0.000 1.033 245 S CA 1.666 59.858 58.200 -0.013 0.000 1.011 245 S CB -0.586 62.608 63.200 -0.010 0.000 0.852 245 S HN 0.637 nan 8.310 nan 0.000 0.457 246 I N -0.936 119.624 120.570 -0.018 0.000 2.617 246 I HA 0.037 4.207 4.170 -0.000 0.000 0.256 246 I C 2.226 178.332 176.117 -0.019 0.000 1.167 246 I CA 1.140 62.429 61.300 -0.019 0.000 1.469 246 I CB -0.262 37.724 38.000 -0.024 0.000 1.098 246 I HN 0.020 nan 8.210 nan 0.000 0.436 247 K N 1.593 121.982 120.400 -0.019 0.000 2.026 247 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 247 K C 2.203 178.792 176.600 -0.018 0.000 1.048 247 K CA 1.533 57.809 56.287 -0.018 0.000 0.929 247 K CB -0.182 32.308 32.500 -0.018 0.000 0.713 247 K HN 0.310 nan 8.250 nan 0.000 0.439 248 V N 0.782 120.685 119.914 -0.018 0.000 2.295 248 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 248 V C 2.336 178.419 176.094 -0.018 0.000 1.049 248 V CA 1.568 63.857 62.300 -0.019 0.000 1.024 248 V CB -0.249 31.562 31.823 -0.019 0.000 0.648 248 V HN 0.152 nan 8.190 nan 0.000 0.447 249 V N -0.621 119.283 119.914 -0.016 0.000 2.515 249 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 249 V C 2.316 178.400 176.094 -0.016 0.000 1.058 249 V CA 1.939 64.231 62.300 -0.014 0.000 1.064 249 V CB 0.340 32.158 31.823 -0.008 0.000 0.675 249 V HN 0.379 nan 8.190 nan 0.000 0.461 250 V N 0.031 119.935 119.914 -0.017 0.000 2.358 250 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 250 V C 2.623 178.706 176.094 -0.019 0.000 1.047 250 V CA 2.030 64.319 62.300 -0.018 0.000 1.035 250 V CB -0.606 31.206 31.823 -0.018 0.000 0.658 250 V HN 0.555 nan 8.190 nan 0.000 0.452 251 E N 0.184 120.373 120.200 -0.019 0.000 2.208 251 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 251 E C 2.301 178.888 176.600 -0.022 0.000 0.988 251 E CA 1.255 57.643 56.400 -0.019 0.000 0.828 251 E CB -0.362 29.327 29.700 -0.019 0.000 0.763 251 E HN 0.572 nan 8.360 nan 0.000 0.478 252 A N 1.384 124.190 122.820 -0.023 0.000 1.930 252 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 252 A C 2.400 179.969 177.584 -0.026 0.000 1.175 252 A CA 1.717 53.738 52.037 -0.026 0.000 0.627 252 A CB -0.441 18.543 19.000 -0.027 0.000 0.815 252 A HN 0.250 nan 8.150 nan 0.000 0.443 253 A N 0.240 123.046 122.820 -0.024 0.000 1.933 253 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 253 A C 2.192 179.760 177.584 -0.026 0.000 1.175 253 A CA 1.833 53.853 52.037 -0.028 0.000 0.628 253 A CB -0.494 18.489 19.000 -0.029 0.000 0.814 253 A HN 0.626 nan 8.150 nan 0.000 0.444 254 R N 0.396 120.883 120.500 -0.022 0.000 2.091 254 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 254 R C 0.823 177.111 176.300 -0.019 0.000 1.136 254 R CA 1.518 57.607 56.100 -0.019 0.000 0.959 254 R CB -0.329 29.961 30.300 -0.017 0.000 0.856 254 R HN 0.473 nan 8.270 nan 0.000 0.437 257 L N 0.000 121.210 121.223 -0.022 0.000 2.949 257 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 257 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 257 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502