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 1kbq_1_B DATA FIRST_RESID 3 DATA SEQUENCE RRALIVLAHS ERTSFNYAMK EAAAAALKKK GWEVVESDLY AMNFNPIISR DATA SEQUENCE KDITGKLKDP ANFQYPAESV LAYKEGHLSP DIVAEQKKLE AADLVIFQFP DATA SEQUENCE LQWFGVPAIL KGWFERVFIG EFAYTYAAMY DKGPFRSKKA VLSITTGGSG DATA SEQUENCE SMYSLQGIHG DMNVILWPIQ SGILHFCGFQ VLEPQLTYSI GHTPADARIQ DATA SEQUENCE ILEGWKKRLE NIWDETPLYF APSSLFDLNF QAGFLMKKEV QDEEKNKKFG DATA SEQUENCE LSVGHHLGKS IPTDNQIKAR K 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.031 176.300 -0.448 0.000 0.893 3 R CA 0.000 55.561 56.100 -0.898 0.000 0.921 3 R CB 0.000 29.303 30.300 -1.662 0.000 0.687 4 R N 0.333 120.737 120.500 -0.160 0.000 2.460 4 R HA 0.759 5.098 4.340 -0.003 0.000 0.303 4 R C -1.031 175.453 176.300 0.307 0.000 0.968 4 R CA -0.473 55.693 56.100 0.110 0.000 0.889 4 R CB 2.095 32.413 30.300 0.029 0.000 1.123 4 R HN 0.642 nan 8.270 nan 0.000 0.455 5 A N 2.656 125.652 122.820 0.294 0.000 2.386 5 A HA 0.671 4.990 4.320 -0.003 0.000 0.311 5 A C -1.637 175.957 177.584 0.017 0.000 1.068 5 A CA -0.667 51.453 52.037 0.138 0.000 0.743 5 A CB 1.293 20.248 19.000 -0.076 0.000 1.258 5 A HN 0.542 nan 8.150 nan 0.000 0.429 6 L N 2.774 123.978 121.223 -0.033 0.000 2.333 6 L HA 0.720 5.058 4.340 -0.003 0.000 0.280 6 L C -1.194 175.559 176.870 -0.194 0.000 1.004 6 L CA -0.261 54.527 54.840 -0.085 0.000 0.820 6 L CB 1.098 43.129 42.059 -0.048 0.000 1.247 6 L HN 0.578 nan 8.230 nan 0.000 0.416 7 I N 6.056 126.507 120.570 -0.199 0.000 2.355 7 I HA 0.347 4.515 4.170 -0.003 0.000 0.288 7 I C -0.722 175.223 176.117 -0.286 0.000 0.999 7 I CA -0.848 60.309 61.300 -0.238 0.000 1.163 7 I CB 1.709 39.604 38.000 -0.176 0.000 1.316 7 I HN 0.269 nan 8.210 nan 0.000 0.454 8 V N 7.340 127.004 119.914 -0.416 0.000 2.364 8 V HA 0.293 4.411 4.120 -0.003 0.000 0.272 8 V C -0.151 175.799 176.094 -0.240 0.000 1.036 8 V CA -0.517 61.504 62.300 -0.465 0.000 0.880 8 V CB 1.529 32.876 31.823 -0.794 0.000 0.991 8 V HN 0.418 nan 8.190 nan 0.000 0.460 9 L N 5.229 126.348 121.223 -0.172 0.000 2.317 9 L HA 0.864 5.202 4.340 -0.003 0.000 0.281 9 L C 0.290 177.179 176.870 0.032 0.000 1.024 9 L CA -0.133 54.693 54.840 -0.024 0.000 0.810 9 L CB 1.652 43.712 42.059 0.002 0.000 1.240 9 L HN 0.643 nan 8.230 nan 0.000 0.427 10 A N 4.615 127.525 122.820 0.150 0.000 3.064 10 A HA 0.549 4.868 4.320 -0.003 0.000 0.339 10 A C -0.992 176.817 177.584 0.375 0.000 1.078 10 A CA -0.298 51.869 52.037 0.217 0.000 0.869 10 A CB -0.512 18.547 19.000 0.099 0.000 1.067 10 A HN 0.754 nan 8.150 nan 0.000 0.480 11 H N 0.634 119.902 119.070 0.329 0.000 3.087 11 H HA 0.232 4.786 4.556 -0.003 0.000 0.348 11 H C 0.691 175.917 175.328 -0.169 0.000 1.092 11 H CA 0.266 56.357 56.048 0.071 0.000 1.285 11 H CB 2.301 32.099 29.762 0.061 0.000 1.875 11 H HN 0.441 nan 8.280 nan 0.000 0.512 12 S N 2.554 117.874 115.700 -0.632 0.000 2.461 12 S HA 0.031 4.499 4.470 -0.003 0.000 0.228 12 S C 0.187 174.726 174.600 -0.102 0.000 1.005 12 S CA 0.172 58.011 58.200 -0.602 0.000 0.942 12 S CB 0.288 62.911 63.200 -0.961 0.000 0.776 12 S HN 0.452 nan 8.310 nan 0.000 0.514 13 E N 1.386 121.686 120.200 0.166 0.000 2.156 13 E HA 0.390 4.738 4.350 -0.003 0.000 0.279 13 E C 0.115 176.607 176.600 -0.181 0.000 0.965 13 E CA -0.441 55.953 56.400 -0.010 0.000 0.789 13 E CB 1.254 30.973 29.700 0.033 0.000 1.098 13 E HN 0.104 nan 8.360 nan 0.000 0.397 14 R N 0.512 120.801 120.500 -0.351 0.000 2.237 14 R HA -0.057 4.282 4.340 -0.003 0.000 0.219 14 R C 1.791 177.800 176.300 -0.485 0.000 1.080 14 R CA 1.226 56.834 56.100 -0.820 0.000 0.995 14 R CB -0.428 29.417 30.300 -0.759 0.000 0.875 14 R HN 0.574 nan 8.270 nan 0.000 0.462 15 T N -2.742 111.666 114.554 -0.243 0.000 3.107 15 T HA 0.108 4.457 4.350 -0.003 0.000 0.249 15 T C 0.822 175.466 174.700 -0.093 0.000 1.096 15 T CA 0.055 62.078 62.100 -0.127 0.000 1.012 15 T CB -0.129 68.688 68.868 -0.086 0.000 0.977 15 T HN 0.128 nan 8.240 nan 0.000 0.527 16 S N 0.438 116.031 115.700 -0.178 0.000 2.600 16 S HA 0.366 4.834 4.470 -0.003 0.000 0.265 16 S C 0.621 175.167 174.600 -0.091 0.000 1.325 16 S CA -0.840 57.209 58.200 -0.252 0.000 1.002 16 S CB 0.359 63.006 63.200 -0.922 0.000 0.921 16 S HN 0.153 nan 8.310 nan 0.000 0.554 17 F N 1.655 121.496 119.950 -0.181 0.000 2.325 17 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 17 F C 2.075 177.799 175.800 -0.126 0.000 1.090 17 F CA 1.174 59.103 58.000 -0.117 0.000 1.392 17 F CB -0.515 38.418 39.000 -0.111 0.000 1.053 17 F HN 0.641 nan 8.300 nan 0.000 0.521 18 N N -0.628 117.980 118.700 -0.153 0.000 2.120 18 N HA -0.262 4.476 4.740 -0.003 0.000 0.188 18 N C 1.874 177.281 175.510 -0.171 0.000 1.024 18 N CA 1.568 54.516 53.050 -0.169 0.000 0.852 18 N CB -0.660 37.796 38.487 -0.051 0.000 1.003 18 N HN 0.407 nan 8.380 nan 0.000 0.424 19 Y N 1.812 121.958 120.300 -0.257 0.000 2.181 19 Y HA -0.136 4.412 4.550 -0.003 0.000 0.288 19 Y C 2.383 178.168 175.900 -0.193 0.000 1.146 19 Y CA 1.561 59.555 58.100 -0.177 0.000 1.164 19 Y CB -0.383 37.982 38.460 -0.159 0.000 0.982 19 Y HN 0.051 nan 8.280 nan 0.000 0.515 20 A N 0.251 122.991 122.820 -0.135 0.000 1.908 20 A HA -0.228 4.091 4.320 -0.003 0.000 0.218 20 A C 2.216 179.583 177.584 -0.363 0.000 1.181 20 A CA 2.052 53.943 52.037 -0.242 0.000 0.627 20 A CB -0.689 18.121 19.000 -0.318 0.000 0.818 20 A HN 0.503 nan 8.150 nan 0.000 0.445 21 M N -0.590 118.720 119.600 -0.483 0.000 2.229 21 M HA -0.092 4.386 4.480 -0.003 0.000 0.264 21 M C 2.149 178.396 176.300 -0.088 0.000 1.063 21 M CA 1.513 56.622 55.300 -0.318 0.000 1.114 21 M CB -0.834 31.496 32.600 -0.450 0.000 1.387 21 M HN 0.474 nan 8.290 nan 0.000 0.420 22 K N 0.694 120.972 120.400 -0.204 0.000 2.025 22 K HA -0.150 4.169 4.320 -0.003 0.000 0.207 22 K C 1.649 178.097 176.600 -0.255 0.000 1.049 22 K CA 1.231 57.395 56.287 -0.205 0.000 0.933 22 K CB -0.019 32.298 32.500 -0.304 0.000 0.714 22 K HN 0.225 nan 8.250 nan 0.000 0.438 23 E N 0.587 120.576 120.200 -0.352 0.000 2.077 23 E HA -0.143 4.206 4.350 -0.003 0.000 0.193 23 E C 1.979 178.470 176.600 -0.182 0.000 0.989 23 E CA 1.185 57.416 56.400 -0.281 0.000 0.800 23 E CB -0.270 29.269 29.700 -0.269 0.000 0.746 23 E HN 0.403 nan 8.360 nan 0.000 0.452 24 A N 1.509 124.240 122.820 -0.149 0.000 1.902 24 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 24 A C 2.430 179.897 177.584 -0.194 0.000 1.181 24 A CA 2.165 54.132 52.037 -0.118 0.000 0.623 24 A CB -0.586 18.388 19.000 -0.044 0.000 0.818 24 A HN 0.273 nan 8.150 nan 0.000 0.443 25 A N -0.193 122.497 122.820 -0.217 0.000 1.902 25 A HA 0.169 4.487 4.320 -0.003 0.000 0.217 25 A C 2.516 179.899 177.584 -0.336 0.000 1.181 25 A CA 2.124 53.916 52.037 -0.408 0.000 0.623 25 A CB -1.029 17.807 19.000 -0.274 0.000 0.818 25 A HN 1.033 nan 8.150 nan 0.000 0.443 26 A N -0.045 122.633 122.820 -0.238 0.000 1.858 26 A HA 0.154 4.472 4.320 -0.003 0.000 0.216 26 A C 2.555 180.037 177.584 -0.170 0.000 1.190 26 A CA 2.268 54.186 52.037 -0.198 0.000 0.617 26 A CB -1.208 17.694 19.000 -0.163 0.000 0.827 26 A HN 1.090 nan 8.150 nan 0.000 0.443 27 A N -0.032 122.697 122.820 -0.152 0.000 1.873 27 A HA 0.052 4.370 4.320 -0.003 0.000 0.218 27 A C 2.570 180.079 177.584 -0.126 0.000 1.193 27 A CA 2.710 54.678 52.037 -0.115 0.000 0.629 27 A CB -1.281 17.660 19.000 -0.098 0.000 0.826 27 A HN 1.192 nan 8.150 nan 0.000 0.447 28 A N -0.871 121.843 122.820 -0.176 0.000 1.883 28 A HA -0.065 4.254 4.320 -0.003 0.000 0.217 28 A C 2.057 179.528 177.584 -0.189 0.000 1.186 28 A CA 1.897 53.822 52.037 -0.186 0.000 0.624 28 A CB -0.636 18.205 19.000 -0.265 0.000 0.822 28 A HN 0.422 nan 8.150 nan 0.000 0.444 29 L N -0.196 120.856 121.223 -0.285 0.000 2.046 29 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 29 L C 2.410 179.262 176.870 -0.030 0.000 1.077 29 L CA 2.014 56.655 54.840 -0.333 0.000 0.747 29 L CB -0.564 41.140 42.059 -0.591 0.000 0.896 29 L HN 0.347 nan 8.230 nan 0.000 0.432 30 K N -0.267 120.110 120.400 -0.038 0.000 2.026 30 K HA -0.188 4.131 4.320 -0.003 0.000 0.208 30 K C 2.030 178.651 176.600 0.035 0.000 1.048 30 K CA 1.374 57.675 56.287 0.023 0.000 0.929 30 K CB -0.215 32.276 32.500 -0.015 0.000 0.713 30 K HN 0.269 nan 8.250 nan 0.000 0.439 31 K N 0.753 121.154 120.400 0.001 0.000 2.211 31 K HA -0.107 4.212 4.320 -0.003 0.000 0.204 31 K C 1.500 178.123 176.600 0.037 0.000 1.047 31 K CA 0.940 57.230 56.287 0.006 0.000 0.935 31 K CB 0.071 32.561 32.500 -0.017 0.000 0.728 31 K HN -0.049 nan 8.250 nan 0.000 0.452 32 K N -0.278 120.174 120.400 0.087 0.000 2.437 32 K HA 0.068 4.387 4.320 -0.003 0.000 0.198 32 K C 0.804 177.497 176.600 0.156 0.000 1.024 32 K CA 0.568 56.942 56.287 0.145 0.000 1.148 32 K CB 0.821 33.457 32.500 0.227 0.000 0.860 32 K HN 0.414 nan 8.250 nan 0.000 0.515 33 G N 0.683 109.552 108.800 0.115 0.000 2.157 33 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.239 33 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.239 33 G C -0.336 174.577 174.900 0.021 0.000 0.982 33 G CA -0.211 44.907 45.100 0.030 0.000 0.650 33 G HN 0.181 nan 8.290 nan 0.000 0.527 34 W N 0.783 122.030 121.300 -0.089 0.000 2.215 34 W HA 0.608 5.267 4.660 -0.002 0.000 0.342 34 W C 0.739 177.206 176.519 -0.086 0.000 1.237 34 W CA -0.484 56.801 57.345 -0.101 0.000 1.283 34 W CB 0.601 29.995 29.460 -0.110 0.000 1.131 34 W HN 0.162 nan 8.180 nan 0.000 0.606 35 E N 1.292 121.597 120.200 0.175 0.000 2.146 35 E HA 0.397 4.746 4.350 -0.003 0.000 0.282 35 E C -1.478 175.189 176.600 0.111 0.000 0.989 35 E CA -0.342 56.110 56.400 0.086 0.000 0.799 35 E CB 1.002 30.722 29.700 0.033 0.000 1.088 35 E HN 0.228 nan 8.360 nan 0.000 0.397 36 V N 5.458 125.402 119.914 0.050 0.000 2.378 36 V HA 0.303 4.422 4.120 -0.003 0.000 0.288 36 V C -0.148 175.938 176.094 -0.013 0.000 1.016 36 V CA -0.741 61.562 62.300 0.005 0.000 0.840 36 V CB 1.560 33.353 31.823 -0.050 0.000 0.994 36 V HN 0.493 nan 8.190 nan 0.000 0.431 37 V N 4.536 124.442 119.914 -0.014 0.000 2.769 37 V HA 0.566 4.684 4.120 -0.003 0.000 0.312 37 V C -0.128 175.937 176.094 -0.048 0.000 1.058 37 V CA -0.615 61.676 62.300 -0.016 0.000 0.952 37 V CB 2.265 34.094 31.823 0.010 0.000 1.019 37 V HN 0.936 nan 8.190 nan 0.000 0.445 38 E N 0.929 121.102 120.200 -0.046 0.000 2.299 38 E HA 0.641 4.990 4.350 -0.003 0.000 0.265 38 E C -1.167 175.391 176.600 -0.071 0.000 0.911 38 E CA -0.615 55.739 56.400 -0.077 0.000 0.789 38 E CB 2.143 31.799 29.700 -0.073 0.000 1.246 38 E HN 0.516 nan 8.360 nan 0.000 0.427 39 S N 1.482 117.104 115.700 -0.130 0.000 2.216 39 S HA 0.075 4.544 4.470 -0.003 0.000 0.156 39 S C -1.308 173.185 174.600 -0.178 0.000 1.665 39 S CA -0.592 57.511 58.200 -0.162 0.000 1.262 39 S CB 0.262 63.288 63.200 -0.290 0.000 1.207 39 S HN 0.423 nan 8.310 nan 0.000 0.427 40 D N 3.423 123.783 120.400 -0.066 0.000 2.435 40 D HA 0.159 4.797 4.640 -0.003 0.000 0.230 40 D C 1.371 177.682 176.300 0.018 0.000 1.215 40 D CA -0.264 53.739 54.000 0.004 0.000 0.947 40 D CB 0.246 41.093 40.800 0.080 0.000 1.048 40 D HN 0.404 nan 8.370 nan 0.000 0.512 41 L N 2.948 124.133 121.223 -0.063 0.000 2.021 41 L HA -0.280 4.059 4.340 -0.003 0.000 0.215 41 L C 1.746 178.630 176.870 0.024 0.000 1.074 41 L CA 1.306 56.098 54.840 -0.080 0.000 0.760 41 L CB -0.595 41.326 42.059 -0.230 0.000 0.889 41 L HN 0.455 nan 8.230 nan 0.000 0.433 42 Y N -0.158 120.179 120.300 0.063 0.000 2.200 42 Y HA -0.179 4.370 4.550 -0.002 0.000 0.290 42 Y C 2.664 178.610 175.900 0.077 0.000 1.137 42 Y CA 1.220 59.366 58.100 0.076 0.000 1.163 42 Y CB -0.541 37.959 38.460 0.066 0.000 0.988 42 Y HN 0.121 nan 8.280 nan 0.000 0.518 43 A N -0.397 122.561 122.820 0.229 0.000 1.972 43 A HA -0.205 4.114 4.320 -0.003 0.000 0.219 43 A C 2.084 179.745 177.584 0.128 0.000 1.169 43 A CA 1.795 53.925 52.037 0.155 0.000 0.635 43 A CB -0.709 18.372 19.000 0.134 0.000 0.810 43 A HN 0.485 nan 8.150 nan 0.000 0.446 44 M N -1.358 118.322 119.600 0.133 0.000 2.558 44 M HA 0.047 4.525 4.480 -0.003 0.000 0.255 44 M C 0.668 177.057 176.300 0.148 0.000 1.113 44 M CA 0.289 55.674 55.300 0.143 0.000 1.097 44 M CB 0.045 32.752 32.600 0.179 0.000 1.426 44 M HN 0.434 nan 8.290 nan 0.000 0.488 45 N N 1.151 119.933 118.700 0.137 0.000 2.725 45 N HA -0.233 4.506 4.740 -0.003 0.000 0.251 45 N C -0.878 174.691 175.510 0.098 0.000 1.031 45 N CA 0.269 53.378 53.050 0.099 0.000 0.720 45 N CB -1.312 37.219 38.487 0.074 0.000 0.930 45 N HN 0.308 nan 8.380 nan 0.000 0.543 46 F N 1.629 121.568 119.950 -0.018 0.000 2.578 46 F HA 0.098 4.624 4.527 -0.003 0.000 0.376 46 F C 1.247 177.038 175.800 -0.014 0.000 1.085 46 F CA -0.152 57.851 58.000 0.004 0.000 1.260 46 F CB 0.223 39.240 39.000 0.028 0.000 1.095 46 F HN 0.280 nan 8.300 nan 0.000 0.573 47 N N 8.227 126.470 118.700 -0.762 0.000 2.405 47 N HA 0.125 4.864 4.740 -0.003 0.000 0.260 47 N C -1.939 173.150 175.510 -0.703 0.000 1.152 47 N CA -1.345 51.366 53.050 -0.565 0.000 0.948 47 N CB 0.783 39.004 38.487 -0.443 0.000 1.111 47 N HN 0.385 nan 8.380 nan 0.000 0.485 48 P HA 0.122 nan 4.420 nan 0.000 0.255 48 P C -0.138 177.129 177.300 -0.055 0.000 1.248 48 P CA 0.285 63.362 63.100 -0.037 0.000 0.807 48 P CB 0.334 32.061 31.700 0.044 0.000 1.150 49 I N 1.125 121.627 120.570 -0.113 0.000 2.330 49 I HA 0.260 4.429 4.170 -0.003 0.000 0.289 49 I C 0.890 176.943 176.117 -0.106 0.000 1.001 49 I CA -1.125 60.119 61.300 -0.093 0.000 1.193 49 I CB 1.670 39.623 38.000 -0.077 0.000 1.345 49 I HN -0.222 nan 8.210 nan 0.000 0.461 50 I N 6.648 127.129 120.570 -0.148 0.000 2.668 50 I HA 0.000 4.169 4.170 -0.003 0.000 0.285 50 I C 0.534 176.567 176.117 -0.140 0.000 1.168 50 I CA 1.017 62.155 61.300 -0.269 0.000 1.424 50 I CB 0.383 38.039 38.000 -0.573 0.000 1.377 50 I HN 0.792 nan 8.210 nan 0.000 0.560 51 S N 6.405 122.137 115.700 0.054 0.000 2.636 51 S HA 0.353 4.822 4.470 -0.003 0.000 0.268 51 S C 0.540 175.219 174.600 0.131 0.000 1.159 51 S CA -1.059 57.194 58.200 0.087 0.000 0.815 51 S CB 1.290 64.474 63.200 -0.026 0.000 1.130 51 S HN 0.709 nan 8.310 nan 0.000 0.471 52 R N 0.687 121.030 120.500 -0.263 0.000 2.285 52 R HA 0.086 4.424 4.340 -0.003 0.000 0.213 52 R C 0.872 177.086 176.300 -0.143 0.000 1.068 52 R CA 0.774 56.583 56.100 -0.485 0.000 1.004 52 R CB -0.582 29.148 30.300 -0.950 0.000 0.873 52 R HN 0.555 nan 8.270 nan 0.000 0.467 53 K N 0.879 121.235 120.400 -0.074 0.000 2.525 53 K HA -0.026 4.293 4.320 -0.003 0.000 0.192 53 K C 0.258 176.870 176.600 0.020 0.000 1.029 53 K CA 0.555 56.822 56.287 -0.034 0.000 1.029 53 K CB 0.227 32.700 32.500 -0.044 0.000 0.814 53 K HN 0.209 nan 8.250 nan 0.000 0.503 54 D N 0.518 120.970 120.400 0.086 0.000 2.323 54 D HA 0.025 4.663 4.640 -0.003 0.000 0.209 54 D C 0.046 176.410 176.300 0.106 0.000 0.973 54 D CA 0.574 54.650 54.000 0.125 0.000 0.874 54 D CB 0.251 41.214 40.800 0.271 0.000 0.930 54 D HN 0.063 nan 8.370 nan 0.000 0.521 55 I N 0.182 120.814 120.570 0.104 0.000 2.339 55 I HA 0.091 4.259 4.170 -0.003 0.000 0.290 55 I C 1.399 177.573 176.117 0.095 0.000 0.994 55 I CA -0.007 61.375 61.300 0.137 0.000 1.191 55 I CB 2.129 40.235 38.000 0.176 0.000 1.343 55 I HN -0.336 nan 8.210 nan 0.000 0.458 56 T N 3.748 118.376 114.554 0.122 0.000 3.035 56 T HA 0.139 4.487 4.350 -0.003 0.000 0.259 56 T C 1.003 175.669 174.700 -0.056 0.000 1.078 56 T CA 0.627 62.755 62.100 0.047 0.000 1.132 56 T CB 0.041 68.953 68.868 0.073 0.000 0.900 56 T HN 0.755 nan 8.240 nan 0.000 0.480 57 G N 0.869 109.539 108.800 -0.216 0.000 2.543 57 G HA2 0.436 4.395 3.960 -0.003 0.000 0.290 57 G HA3 0.436 4.395 3.960 -0.003 0.000 0.290 57 G C -0.684 174.009 174.900 -0.345 0.000 1.310 57 G CA -0.688 44.039 45.100 -0.623 0.000 1.025 57 G HN 0.237 nan 8.290 nan 0.000 0.502 58 K N 0.075 120.293 120.400 -0.304 0.000 2.339 58 K HA 0.223 4.541 4.320 -0.003 0.000 0.286 58 K C 0.197 176.752 176.600 -0.075 0.000 1.050 58 K CA -0.032 56.175 56.287 -0.133 0.000 0.956 58 K CB 0.879 33.322 32.500 -0.095 0.000 0.990 58 K HN 0.222 nan 8.250 nan 0.000 0.475 59 L N 2.859 124.085 121.223 0.004 0.000 2.473 59 L HA 0.048 4.386 4.340 -0.003 0.000 0.268 59 L C 1.825 178.730 176.870 0.058 0.000 1.215 59 L CA 0.060 54.946 54.840 0.077 0.000 0.823 59 L CB 0.292 42.440 42.059 0.148 0.000 1.099 59 L HN 0.695 nan 8.230 nan 0.000 0.483 60 K N 0.232 120.672 120.400 0.067 0.000 2.076 60 K HA -0.088 4.230 4.320 -0.003 0.000 0.204 60 K C 0.212 176.838 176.600 0.044 0.000 1.051 60 K CA 1.186 57.500 56.287 0.045 0.000 0.949 60 K CB 0.297 32.818 32.500 0.035 0.000 0.726 60 K HN 0.579 nan 8.250 nan 0.000 0.443 61 D N -0.110 120.327 120.400 0.061 0.000 2.400 61 D HA 0.210 4.848 4.640 -0.003 0.000 0.272 61 D C -2.257 174.108 176.300 0.109 0.000 1.220 61 D CA -2.211 51.827 54.000 0.063 0.000 0.897 61 D CB 1.576 42.401 40.800 0.042 0.000 1.134 61 D HN -0.072 nan 8.370 nan 0.000 0.507 62 P HA -0.095 nan 4.420 nan 0.000 0.215 62 P C 1.125 178.487 177.300 0.103 0.000 1.153 62 P CA 1.100 64.263 63.100 0.105 0.000 0.853 62 P CB 0.382 32.113 31.700 0.052 0.000 0.788 63 A N -1.528 121.337 122.820 0.076 0.000 2.014 63 A HA -0.055 4.264 4.320 -0.003 0.000 0.218 63 A C 0.973 178.608 177.584 0.085 0.000 1.163 63 A CA 1.221 53.297 52.037 0.065 0.000 0.652 63 A CB -0.902 18.123 19.000 0.042 0.000 0.808 63 A HN 0.172 nan 8.150 nan 0.000 0.449 64 N N -0.945 117.814 118.700 0.099 0.000 2.844 64 N HA 0.332 5.070 4.740 -0.003 0.000 0.268 64 N C -1.060 174.526 175.510 0.126 0.000 1.574 64 N CA -0.345 52.763 53.050 0.098 0.000 0.838 64 N CB 0.298 38.817 38.487 0.053 0.000 1.177 64 N HN 0.346 nan 8.380 nan 0.000 0.495 65 F N 1.619 121.589 119.950 0.034 0.000 2.578 65 F HA 0.104 4.629 4.527 -0.003 0.000 0.381 65 F C 0.051 175.890 175.800 0.064 0.000 1.069 65 F CA 0.334 58.362 58.000 0.047 0.000 1.231 65 F CB 0.534 39.567 39.000 0.056 0.000 1.086 65 F HN 0.185 nan 8.300 nan 0.000 0.564 66 Q N 7.302 126.676 119.800 -0.710 0.000 2.363 66 Q HA 0.031 4.369 4.340 -0.003 0.000 0.265 66 Q C 0.032 175.540 176.000 -0.821 0.000 1.032 66 Q CA -0.510 54.982 55.803 -0.517 0.000 0.746 66 Q CB 1.390 29.983 28.738 -0.241 0.000 1.237 66 Q HN 0.929 nan 8.270 nan 0.000 0.475 67 Y N 5.642 125.495 120.300 -0.745 0.000 2.097 67 Y HA -0.170 4.379 4.550 -0.002 0.000 0.282 67 Y C -0.858 174.934 175.900 -0.182 0.000 1.152 67 Y CA 2.288 60.121 58.100 -0.444 0.000 1.136 67 Y CB -0.790 37.642 38.460 -0.047 0.000 0.975 67 Y HN 0.496 nan 8.280 nan 0.000 0.498 68 P HA -0.277 nan 4.420 nan 0.000 0.213 68 P C 1.479 178.740 177.300 -0.064 0.000 1.170 68 P CA 2.788 65.919 63.100 0.051 0.000 0.902 68 P CB -0.364 31.418 31.700 0.136 0.000 0.789 69 A N -0.108 122.663 122.820 -0.082 0.000 1.883 69 A HA -0.231 4.088 4.320 -0.003 0.000 0.217 69 A C 2.189 179.703 177.584 -0.117 0.000 1.186 69 A CA 1.717 53.710 52.037 -0.074 0.000 0.624 69 A CB -1.244 17.719 19.000 -0.062 0.000 0.822 69 A HN 0.115 nan 8.150 nan 0.000 0.444 70 E N 0.463 120.538 120.200 -0.207 0.000 2.106 70 E HA -0.141 4.207 4.350 -0.003 0.000 0.192 70 E C 2.472 178.989 176.600 -0.139 0.000 0.984 70 E CA 1.509 57.828 56.400 -0.136 0.000 0.806 70 E CB -0.524 29.104 29.700 -0.119 0.000 0.750 70 E HN 0.788 nan 8.360 nan 0.000 0.458 71 S N 0.594 116.102 115.700 -0.320 0.000 2.368 71 S HA -0.085 4.383 4.470 -0.003 0.000 0.224 71 S C 2.310 176.831 174.600 -0.131 0.000 1.029 71 S CA 1.040 59.050 58.200 -0.317 0.000 0.988 71 S CB -0.630 62.196 63.200 -0.624 0.000 0.838 71 S HN 0.037 nan 8.310 nan 0.000 0.462 72 V N 1.760 121.609 119.914 -0.107 0.000 2.343 72 V HA -0.093 4.025 4.120 -0.003 0.000 0.247 72 V C 2.525 178.612 176.094 -0.012 0.000 1.051 72 V CA 1.708 63.982 62.300 -0.043 0.000 1.036 72 V CB -0.878 30.903 31.823 -0.070 0.000 0.654 72 V HN 0.420 nan 8.190 nan 0.000 0.451 73 L N 0.738 121.937 121.223 -0.040 0.000 2.083 73 L HA -0.090 4.248 4.340 -0.003 0.000 0.209 73 L C 2.451 179.233 176.870 -0.146 0.000 1.083 73 L CA 2.306 57.121 54.840 -0.041 0.000 0.752 73 L CB -1.002 41.064 42.059 0.012 0.000 0.899 73 L HN 0.254 nan 8.230 nan 0.000 0.433 74 A N -1.717 121.000 122.820 -0.171 0.000 1.930 74 A HA -0.278 4.040 4.320 -0.003 0.000 0.217 74 A C 2.273 179.624 177.584 -0.387 0.000 1.175 74 A CA 1.702 53.450 52.037 -0.481 0.000 0.627 74 A CB -1.037 17.891 19.000 -0.120 0.000 0.815 74 A HN 0.606 nan 8.150 nan 0.000 0.443 75 Y N 0.720 120.867 120.300 -0.255 0.000 2.220 75 Y HA -0.096 4.453 4.550 -0.002 0.000 0.291 75 Y C 2.132 177.929 175.900 -0.172 0.000 1.129 75 Y CA 2.007 59.993 58.100 -0.189 0.000 1.161 75 Y CB -0.174 38.209 38.460 -0.128 0.000 0.997 75 Y HN 0.235 nan 8.280 nan 0.000 0.522 76 K N 0.081 120.327 120.400 -0.257 0.000 2.097 76 K HA -0.133 4.185 4.320 -0.003 0.000 0.205 76 K C 1.446 177.877 176.600 -0.283 0.000 1.050 76 K CA 1.751 57.866 56.287 -0.287 0.000 0.938 76 K CB -0.114 32.316 32.500 -0.116 0.000 0.718 76 K HN 0.501 nan 8.250 nan 0.000 0.442 77 E N -0.405 119.618 120.200 -0.295 0.000 2.474 77 E HA 0.069 4.418 4.350 -0.003 0.000 0.195 77 E C 0.378 176.835 176.600 -0.238 0.000 1.039 77 E CA 0.132 56.400 56.400 -0.219 0.000 0.881 77 E CB 0.722 30.370 29.700 -0.087 0.000 0.970 77 E HN 0.417 nan 8.360 nan 0.000 0.486 78 G N 3.069 111.663 108.800 -0.343 0.000 2.182 78 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.248 78 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.248 78 G C 0.140 174.969 174.900 -0.118 0.000 1.042 78 G CA 0.465 45.432 45.100 -0.222 0.000 0.775 78 G HN 0.626 nan 8.290 nan 0.000 0.501 79 H N -1.875 117.172 119.070 -0.037 0.000 2.587 79 H HA 0.530 5.084 4.556 -0.003 0.000 0.245 79 H C 0.397 175.724 175.328 -0.002 0.000 1.238 79 H CA -0.860 55.178 56.048 -0.017 0.000 0.963 79 H CB -0.021 29.732 29.762 -0.014 0.000 1.904 79 H HN 0.316 nan 8.280 nan 0.000 0.584 80 L N 1.125 122.355 121.223 0.013 0.000 2.439 80 L HA 0.155 4.493 4.340 -0.003 0.000 0.261 80 L C 1.022 177.923 176.870 0.051 0.000 1.153 80 L CA -0.555 54.308 54.840 0.037 0.000 0.808 80 L CB 1.448 43.519 42.059 0.019 0.000 1.126 80 L HN 0.228 nan 8.230 nan 0.000 0.460 81 S N 2.531 118.264 115.700 0.055 0.000 2.558 81 S HA 0.028 4.496 4.470 -0.003 0.000 0.293 81 S C -1.260 173.362 174.600 0.038 0.000 1.292 81 S CA -1.058 57.167 58.200 0.043 0.000 1.063 81 S CB 0.610 63.832 63.200 0.036 0.000 0.831 81 S HN 0.414 nan 8.310 nan 0.000 0.499 82 P HA -0.170 nan 4.420 nan 0.000 0.217 82 P C 0.970 178.303 177.300 0.055 0.000 1.148 82 P CA 1.313 64.436 63.100 0.038 0.000 0.828 82 P CB -0.155 31.565 31.700 0.033 0.000 0.783 83 D N -0.052 120.387 120.400 0.064 0.000 2.178 83 D HA -0.133 4.506 4.640 -0.003 0.000 0.202 83 D C 2.065 178.463 176.300 0.164 0.000 0.974 83 D CA 0.819 54.890 54.000 0.118 0.000 0.841 83 D CB -1.125 39.734 40.800 0.098 0.000 0.953 83 D HN 0.240 nan 8.370 nan 0.000 0.478 84 I N 0.440 121.074 120.570 0.106 0.000 2.233 84 I HA -0.202 3.967 4.170 -0.003 0.000 0.243 84 I C 2.560 178.679 176.117 0.004 0.000 1.093 84 I CA 0.485 61.830 61.300 0.075 0.000 1.380 84 I CB -0.043 37.984 38.000 0.044 0.000 1.067 84 I HN -0.112 nan 8.210 nan 0.000 0.413 85 V N 1.257 121.173 119.914 0.003 0.000 2.392 85 V HA -0.331 3.788 4.120 -0.003 0.000 0.249 85 V C 2.716 178.814 176.094 0.007 0.000 1.059 85 V CA 2.038 64.325 62.300 -0.021 0.000 1.051 85 V CB -1.084 30.739 31.823 0.000 0.000 0.658 85 V HN 0.507 nan 8.190 nan 0.000 0.455 86 A N -0.576 122.275 122.820 0.052 0.000 1.933 86 A HA -0.190 4.129 4.320 -0.003 0.000 0.218 86 A C 2.209 179.855 177.584 0.103 0.000 1.175 86 A CA 1.621 53.705 52.037 0.079 0.000 0.628 86 A CB -0.341 18.720 19.000 0.100 0.000 0.814 86 A HN 0.526 nan 8.150 nan 0.000 0.444 87 E N -0.043 120.229 120.200 0.120 0.000 2.112 87 E HA -0.137 4.212 4.350 -0.003 0.000 0.190 87 E C 2.144 178.828 176.600 0.139 0.000 0.979 87 E CA 1.004 57.511 56.400 0.180 0.000 0.814 87 E CB -0.400 29.412 29.700 0.186 0.000 0.762 87 E HN 0.783 nan 8.360 nan 0.000 0.460 88 Q N 0.532 120.316 119.800 -0.025 0.000 2.167 88 Q HA -0.082 4.256 4.340 -0.003 0.000 0.202 88 Q C 2.024 178.088 176.000 0.106 0.000 0.970 88 Q CA 0.968 56.681 55.803 -0.149 0.000 0.855 88 Q CB -0.050 28.230 28.738 -0.763 0.000 0.911 88 Q HN 0.156 nan 8.270 nan 0.000 0.438 89 K N 0.808 121.258 120.400 0.083 0.000 2.097 89 K HA -0.099 4.219 4.320 -0.003 0.000 0.205 89 K C 1.934 178.618 176.600 0.140 0.000 1.050 89 K CA 0.923 57.280 56.287 0.117 0.000 0.938 89 K CB 0.091 32.638 32.500 0.079 0.000 0.718 89 K HN 0.068 nan 8.250 nan 0.000 0.442 90 K N 0.714 121.204 120.400 0.149 0.000 2.097 90 K HA -0.076 4.243 4.320 -0.003 0.000 0.205 90 K C 2.037 178.739 176.600 0.170 0.000 1.050 90 K CA 0.951 57.325 56.287 0.146 0.000 0.938 90 K CB -0.033 32.560 32.500 0.154 0.000 0.718 90 K HN 0.079 nan 8.250 nan 0.000 0.442 91 L N 1.014 122.383 121.223 0.242 0.000 2.109 91 L HA -0.162 4.177 4.340 -0.003 0.000 0.207 91 L C 2.126 179.070 176.870 0.124 0.000 1.086 91 L CA 1.239 56.208 54.840 0.215 0.000 0.760 91 L CB -0.225 42.041 42.059 0.345 0.000 0.910 91 L HN 0.216 nan 8.230 nan 0.000 0.437 92 E N 0.074 120.411 120.200 0.229 0.000 2.106 92 E HA -0.179 4.170 4.350 -0.003 0.000 0.192 92 E C 2.143 178.809 176.600 0.110 0.000 0.984 92 E CA 1.104 57.619 56.400 0.193 0.000 0.806 92 E CB -0.128 29.727 29.700 0.258 0.000 0.750 92 E HN 0.484 nan 8.360 nan 0.000 0.458 93 A N 1.226 124.107 122.820 0.102 0.000 2.167 93 A HA 0.249 4.568 4.320 -0.003 0.000 0.214 93 A C 1.244 178.863 177.584 0.058 0.000 1.151 93 A CA 0.441 52.519 52.037 0.067 0.000 0.735 93 A CB 0.020 19.057 19.000 0.062 0.000 0.802 93 A HN 0.193 nan 8.150 nan 0.000 0.467 94 A N -0.027 122.838 122.820 0.075 0.000 2.363 94 A HA 0.455 4.773 4.320 -0.003 0.000 0.270 94 A C 0.395 178.049 177.584 0.117 0.000 1.121 94 A CA -0.240 51.853 52.037 0.094 0.000 0.800 94 A CB 0.346 19.408 19.000 0.105 0.000 1.052 94 A HN 0.314 nan 8.150 nan 0.000 0.493 95 D N 0.620 121.106 120.400 0.142 0.000 2.259 95 D HA 0.061 4.699 4.640 -0.003 0.000 0.216 95 D C -0.003 176.568 176.300 0.452 0.000 0.961 95 D CA 0.956 55.059 54.000 0.173 0.000 0.878 95 D CB 0.234 40.930 40.800 -0.175 0.000 1.009 95 D HN 0.403 nan 8.370 nan 0.000 0.490 96 L N 1.259 122.745 121.223 0.438 0.000 2.341 96 L HA 0.379 4.718 4.340 -0.003 0.000 0.278 96 L C -1.257 175.713 176.870 0.167 0.000 1.005 96 L CA -0.606 54.481 54.840 0.413 0.000 0.818 96 L CB 2.173 44.457 42.059 0.376 0.000 1.259 96 L HN -0.339 nan 8.230 nan 0.000 0.418 97 V N 6.617 126.585 119.914 0.090 0.000 2.378 97 V HA 0.483 4.602 4.120 -0.003 0.000 0.288 97 V C -0.007 175.903 176.094 -0.306 0.000 1.016 97 V CA -0.407 61.794 62.300 -0.165 0.000 0.840 97 V CB 1.431 33.126 31.823 -0.213 0.000 0.994 97 V HN 0.620 nan 8.190 nan 0.000 0.431 98 I N 5.009 125.365 120.570 -0.356 0.000 2.354 98 I HA 0.460 4.629 4.170 -0.003 0.000 0.292 98 I C -0.971 174.902 176.117 -0.407 0.000 0.989 98 I CA -0.237 60.930 61.300 -0.221 0.000 1.188 98 I CB 1.409 39.372 38.000 -0.061 0.000 1.342 98 I HN 0.423 nan 8.210 nan 0.000 0.457 99 F N 4.594 124.569 119.950 0.041 0.000 2.347 99 F HA 0.357 4.882 4.527 -0.003 0.000 0.366 99 F C 0.264 176.130 175.800 0.111 0.000 1.107 99 F CA -0.672 57.378 58.000 0.083 0.000 1.058 99 F CB 1.262 40.392 39.000 0.217 0.000 1.236 99 F HN 0.370 nan 8.300 nan 0.000 0.456 100 Q N 5.674 125.587 119.800 0.188 0.000 2.347 100 Q HA 0.625 4.963 4.340 -0.003 0.000 0.262 100 Q C -1.454 174.648 176.000 0.170 0.000 0.980 100 Q CA -0.436 55.385 55.803 0.031 0.000 0.867 100 Q CB 0.680 29.399 28.738 -0.031 0.000 1.242 100 Q HN 0.493 nan 8.270 nan 0.000 0.453 101 F N 1.890 121.834 119.950 -0.009 0.000 2.703 101 F HA 0.794 5.319 4.527 -0.003 0.000 0.308 101 F C -2.980 172.824 175.800 0.006 0.000 1.126 101 F CA -2.392 55.623 58.000 0.025 0.000 0.959 101 F CB 1.145 40.160 39.000 0.024 0.000 1.297 101 F HN 0.293 nan 8.300 nan 0.000 0.441 102 P HA 0.261 nan 4.420 nan 0.000 0.284 102 P C -0.934 176.473 177.300 0.179 0.000 1.253 102 P CA -0.218 62.940 63.100 0.096 0.000 0.800 102 P CB 2.194 33.979 31.700 0.142 0.000 0.961 103 L N 3.576 124.811 121.223 0.022 0.000 2.410 103 L HA 0.118 4.457 4.340 -0.003 0.000 0.273 103 L C 0.067 176.923 176.870 -0.024 0.000 1.144 103 L CA 0.942 55.809 54.840 0.045 0.000 0.863 103 L CB -0.224 41.751 42.059 -0.140 0.000 1.140 103 L HN 0.321 nan 8.230 nan 0.000 0.463 104 Q N 4.847 124.666 119.800 0.033 0.000 2.292 104 Q HA 0.200 4.538 4.340 -0.003 0.000 0.270 104 Q C -1.200 174.868 176.000 0.113 0.000 1.024 104 Q CA -0.641 55.154 55.803 -0.013 0.000 0.768 104 Q CB 1.103 29.887 28.738 0.078 0.000 1.250 104 Q HN 0.745 nan 8.270 nan 0.000 0.447 105 W N 3.121 124.433 121.300 0.019 0.000 6.486 105 W HA -0.280 4.379 4.660 -0.002 0.000 0.411 105 W C -0.610 176.098 176.519 0.314 0.000 1.595 105 W CA 0.129 57.579 57.345 0.175 0.000 1.075 105 W CB -1.718 27.837 29.460 0.158 0.000 2.798 105 W HN 0.860 nan 8.180 nan 0.000 1.534 106 F N -1.401 118.649 119.950 0.168 0.000 3.093 106 F HA -0.203 4.322 4.527 -0.003 0.000 0.287 106 F C 1.211 177.092 175.800 0.135 0.000 0.882 106 F CA 1.394 59.480 58.000 0.142 0.000 1.063 106 F CB -1.578 37.520 39.000 0.163 0.000 1.097 106 F HN 0.355 nan 8.300 nan 0.000 0.604 107 G N -1.463 107.464 108.800 0.212 0.000 2.634 107 G HA2 0.510 4.469 3.960 -0.003 0.000 0.309 107 G HA3 0.510 4.469 3.960 -0.003 0.000 0.309 107 G C -1.244 173.703 174.900 0.078 0.000 1.299 107 G CA -0.199 44.990 45.100 0.150 0.000 0.798 107 G HN 0.155 nan 8.290 nan 0.000 0.490 108 V N 1.457 121.311 119.914 -0.101 0.000 2.732 108 V HA 0.489 4.607 4.120 -0.003 0.000 0.297 108 V C -1.809 174.190 176.094 -0.159 0.000 1.060 108 V CA -1.402 60.656 62.300 -0.404 0.000 1.038 108 V CB 1.421 32.921 31.823 -0.538 0.000 1.003 108 V HN 0.531 nan 8.190 nan 0.000 0.481 109 P HA 0.109 nan 4.420 nan 0.000 0.267 109 P C 0.367 177.654 177.300 -0.022 0.000 1.200 109 P CA 0.480 63.577 63.100 -0.006 0.000 0.772 109 P CB 0.600 32.323 31.700 0.039 0.000 0.855 110 A N 3.471 126.306 122.820 0.026 0.000 1.917 110 A HA -0.235 4.083 4.320 -0.003 0.000 0.219 110 A C 2.033 179.616 177.584 -0.001 0.000 1.182 110 A CA 1.741 53.788 52.037 0.017 0.000 0.633 110 A CB -1.567 17.452 19.000 0.032 0.000 0.819 110 A HN 0.682 nan 8.150 nan 0.000 0.448 111 I N -1.079 119.468 120.570 -0.039 0.000 2.361 111 I HA -0.194 3.975 4.170 -0.003 0.000 0.251 111 I C 2.271 178.373 176.117 -0.025 0.000 1.133 111 I CA 1.194 62.458 61.300 -0.060 0.000 1.413 111 I CB -0.006 37.818 38.000 -0.293 0.000 1.073 111 I HN 0.444 nan 8.210 nan 0.000 0.424 112 L N 0.306 121.464 121.223 -0.109 0.000 2.162 112 L HA -0.172 4.166 4.340 -0.003 0.000 0.205 112 L C 2.452 179.252 176.870 -0.117 0.000 1.086 112 L CA 1.057 55.765 54.840 -0.221 0.000 0.778 112 L CB -0.305 41.548 42.059 -0.343 0.000 0.928 112 L HN 0.133 nan 8.230 nan 0.000 0.446 113 K N 0.494 120.893 120.400 -0.003 0.000 2.063 113 K HA -0.121 4.197 4.320 -0.003 0.000 0.208 113 K C 1.804 178.478 176.600 0.124 0.000 1.048 113 K CA 1.730 58.086 56.287 0.114 0.000 0.928 113 K CB -0.878 31.649 32.500 0.044 0.000 0.713 113 K HN 0.318 nan 8.250 nan 0.000 0.442 114 G N -0.772 108.092 108.800 0.107 0.000 2.443 114 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.219 114 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.219 114 G C 1.453 176.518 174.900 0.275 0.000 1.131 114 G CA 0.657 45.844 45.100 0.145 0.000 0.775 114 G HN 0.526 nan 8.290 nan 0.000 0.547 115 W N 0.734 122.057 121.300 0.039 0.000 2.381 115 W HA 0.080 4.739 4.660 -0.002 0.000 0.301 115 W C 2.047 178.464 176.519 -0.169 0.000 1.205 115 W CA 0.968 58.251 57.345 -0.104 0.000 1.285 115 W CB -0.223 28.887 29.460 -0.584 0.000 1.133 115 W HN 0.119 nan 8.180 nan 0.000 0.521 116 F N 1.222 121.169 119.950 -0.006 0.000 2.134 116 F HA -0.173 4.352 4.527 -0.003 0.000 0.299 116 F C 2.341 178.007 175.800 -0.223 0.000 1.097 116 F CA 2.145 59.899 58.000 -0.410 0.000 1.264 116 F CB -1.205 37.550 39.000 -0.408 0.000 1.001 116 F HN -0.041 nan 8.300 nan 0.000 0.479 117 E N -0.318 119.944 120.200 0.104 0.000 2.077 117 E HA -0.183 4.166 4.350 -0.003 0.000 0.193 117 E C 2.287 178.948 176.600 0.102 0.000 0.989 117 E CA 1.078 57.521 56.400 0.072 0.000 0.800 117 E CB -0.151 29.549 29.700 0.001 0.000 0.746 117 E HN 0.376 nan 8.360 nan 0.000 0.452 118 R N 0.071 120.624 120.500 0.089 0.000 2.173 118 R HA 0.032 4.370 4.340 -0.003 0.000 0.208 118 R C 2.170 178.533 176.300 0.106 0.000 1.035 118 R CA 0.490 56.677 56.100 0.144 0.000 1.004 118 R CB 0.313 30.692 30.300 0.132 0.000 0.917 118 R HN 0.070 nan 8.270 nan 0.000 0.462 119 V N -0.001 119.886 119.914 -0.045 0.000 2.575 119 V HA -0.005 4.113 4.120 -0.003 0.000 0.242 119 V C 0.630 176.899 176.094 0.291 0.000 1.045 119 V CA 0.788 63.023 62.300 -0.109 0.000 1.065 119 V CB -0.143 31.242 31.823 -0.731 0.000 0.717 119 V HN 0.036 nan 8.190 nan 0.000 0.467 120 F N 1.789 121.799 119.950 0.100 0.000 2.661 120 F HA 0.380 4.906 4.527 -0.002 0.000 0.356 120 F C 0.499 176.477 175.800 0.297 0.000 1.244 120 F CA -1.175 57.013 58.000 0.312 0.000 1.290 120 F CB -1.202 38.002 39.000 0.340 0.000 1.677 120 F HN 0.024 nan 8.300 nan 0.000 0.649 121 I N 0.628 121.408 120.570 0.350 0.000 2.581 121 I HA 0.238 4.407 4.170 -0.003 0.000 0.288 121 I C 1.308 177.355 176.117 -0.116 0.000 1.047 121 I CA -0.560 60.827 61.300 0.145 0.000 1.374 121 I CB 0.715 38.708 38.000 -0.012 0.000 1.423 121 I HN 0.405 nan 8.210 nan 0.000 0.549 122 G N 2.479 111.102 108.800 -0.294 0.000 2.474 122 G HA2 0.119 4.078 3.960 -0.003 0.000 0.233 122 G HA3 0.119 4.078 3.960 -0.003 0.000 0.233 122 G C 0.509 175.005 174.900 -0.674 0.000 1.278 122 G CA 0.272 44.787 45.100 -0.976 0.000 0.861 122 G HN 0.901 nan 8.290 nan 0.000 0.567 123 E N -0.040 119.696 120.200 -0.774 0.000 4.666 123 E HA -0.310 4.039 4.350 -0.003 0.000 0.159 123 E C 1.236 177.569 176.600 -0.446 0.000 1.083 123 E CA 2.037 58.176 56.400 -0.435 0.000 2.496 123 E CB -1.701 27.928 29.700 -0.118 0.000 1.689 123 E HN 0.558 nan 8.360 nan 0.000 0.531 124 F N 0.486 119.940 119.950 -0.826 0.000 2.074 124 F HA 0.272 4.797 4.527 -0.003 0.000 0.293 124 F C 1.992 177.395 175.800 -0.662 0.000 1.116 124 F CA 2.538 60.023 58.000 -0.859 0.000 1.212 124 F CB -0.549 37.708 39.000 -1.238 0.000 0.998 124 F HN 0.158 nan 8.300 nan 0.000 0.471 125 A N -1.732 120.551 122.820 -0.895 0.000 2.169 125 A HA 0.252 4.571 4.320 -0.003 0.000 0.210 125 A C -0.582 176.541 177.584 -0.770 0.000 1.168 125 A CA 0.671 52.034 52.037 -1.122 0.000 0.813 125 A CB -0.669 18.019 19.000 -0.521 0.000 0.861 125 A HN 0.638 nan 8.150 nan 0.000 0.481 126 Y N -4.130 115.793 120.300 -0.628 0.000 2.677 126 Y HA 0.679 5.228 4.550 -0.002 0.000 0.334 126 Y C -1.007 174.597 175.900 -0.494 0.000 1.196 126 Y CA -1.140 56.627 58.100 -0.555 0.000 1.059 126 Y CB 0.455 38.717 38.460 -0.329 0.000 1.315 126 Y HN -0.191 nan 8.280 nan 0.000 0.455 127 T N 2.159 116.474 114.554 -0.399 0.000 2.921 127 T HA 0.249 4.598 4.350 -0.003 0.000 0.297 127 T C -0.331 174.243 174.700 -0.210 0.000 1.013 127 T CA -0.501 61.364 62.100 -0.391 0.000 0.990 127 T CB 0.796 69.488 68.868 -0.293 0.000 1.023 127 T HN 0.677 nan 8.240 nan 0.000 0.447 128 Y N 1.339 121.637 120.300 -0.002 0.000 2.274 128 Y HA -0.001 4.547 4.550 -0.003 0.000 0.290 128 Y C 2.549 178.434 175.900 -0.024 0.000 1.145 128 Y CA 1.083 59.195 58.100 0.019 0.000 1.203 128 Y CB -0.681 37.813 38.460 0.057 0.000 0.984 128 Y HN 0.808 nan 8.280 nan 0.000 0.533 129 A N -0.363 122.516 122.820 0.099 0.000 2.016 129 A HA 0.323 4.641 4.320 -0.003 0.000 0.217 129 A C 1.650 179.220 177.584 -0.024 0.000 1.162 129 A CA 1.005 53.070 52.037 0.047 0.000 0.662 129 A CB -0.585 18.428 19.000 0.022 0.000 0.812 129 A HN 0.233 nan 8.150 nan 0.000 0.450 130 A N -0.049 122.707 122.820 -0.107 0.000 3.218 130 A HA 0.644 4.963 4.320 -0.003 0.000 0.321 130 A C 0.197 177.602 177.584 -0.298 0.000 1.012 130 A CA -0.528 51.407 52.037 -0.169 0.000 0.948 130 A CB -0.415 18.473 19.000 -0.188 0.000 1.050 130 A HN 0.399 nan 8.150 nan 0.000 0.492 131 M N 0.037 119.453 119.600 -0.307 0.000 2.202 131 M HA 0.401 4.879 4.480 -0.003 0.000 0.316 131 M C 0.670 176.681 176.300 -0.482 0.000 1.138 131 M CA -0.030 54.893 55.300 -0.628 0.000 1.151 131 M CB 0.038 32.312 32.600 -0.543 0.000 1.422 131 M HN 0.597 nan 8.290 nan 0.000 0.471 132 Y N 0.157 120.037 120.300 -0.700 0.000 2.831 132 Y HA -0.459 4.090 4.550 -0.003 0.000 0.469 132 Y C 1.693 177.206 175.900 -0.645 0.000 1.152 132 Y CA 2.151 59.832 58.100 -0.699 0.000 2.680 132 Y CB -1.687 36.478 38.460 -0.492 0.000 1.183 132 Y HN 0.890 nan 8.280 nan 0.000 0.623 133 D N 0.384 120.628 120.400 -0.260 0.000 2.311 133 D HA -0.113 4.525 4.640 -0.003 0.000 0.212 133 D C 0.947 177.191 176.300 -0.094 0.000 0.972 133 D CA 2.063 56.003 54.000 -0.100 0.000 0.887 133 D CB -0.432 40.429 40.800 0.102 0.000 0.915 133 D HN 0.644 nan 8.370 nan 0.000 0.497 134 K N -0.015 120.301 120.400 -0.139 0.000 2.372 134 K HA 0.278 4.596 4.320 -0.003 0.000 0.200 134 K C 1.116 177.582 176.600 -0.223 0.000 1.022 134 K CA -0.023 56.183 56.287 -0.136 0.000 1.125 134 K CB 1.010 33.448 32.500 -0.103 0.000 0.855 134 K HN 0.145 nan 8.250 nan 0.000 0.524 135 G N 1.887 110.499 108.800 -0.313 0.000 2.636 135 G HA2 0.023 3.982 3.960 -0.003 0.000 0.246 135 G HA3 0.023 3.982 3.960 -0.003 0.000 0.246 135 G C -1.871 172.775 174.900 -0.424 0.000 1.216 135 G CA -1.077 43.768 45.100 -0.425 0.000 0.854 135 G HN -0.121 nan 8.290 nan 0.000 0.572 136 P HA -0.105 nan 4.420 nan 0.000 0.217 136 P C 0.759 177.759 177.300 -0.500 0.000 1.148 136 P CA 1.084 63.793 63.100 -0.653 0.000 0.828 136 P CB 0.053 31.119 31.700 -1.057 0.000 0.783 137 F N -1.381 118.270 119.950 -0.499 0.000 2.713 137 F HA 0.252 4.777 4.527 -0.003 0.000 0.294 137 F C 1.670 177.230 175.800 -0.400 0.000 1.152 137 F CA -0.584 57.052 58.000 -0.606 0.000 1.385 137 F CB -0.934 37.317 39.000 -1.249 0.000 0.981 137 F HN -0.183 nan 8.300 nan 0.000 0.514 138 R N -0.543 119.900 120.500 -0.096 0.000 2.127 138 R HA -0.112 4.227 4.340 -0.003 0.000 0.238 138 R C 1.732 178.060 176.300 0.047 0.000 1.134 138 R CA 1.516 57.602 56.100 -0.024 0.000 0.975 138 R CB -0.395 29.881 30.300 -0.039 0.000 0.865 138 R HN 0.113 nan 8.270 nan 0.000 0.447 139 S N 0.040 115.775 115.700 0.059 0.000 2.593 139 S HA 0.063 4.532 4.470 -0.003 0.000 0.217 139 S C 0.197 174.943 174.600 0.243 0.000 0.966 139 S CA 0.496 58.778 58.200 0.136 0.000 0.914 139 S CB 0.186 63.454 63.200 0.114 0.000 0.776 139 S HN 0.234 nan 8.310 nan 0.000 0.523 140 K N 1.101 121.617 120.400 0.193 0.000 2.238 140 K HA 0.525 4.844 4.320 -0.003 0.000 0.239 140 K C -0.602 176.265 176.600 0.444 0.000 0.987 140 K CA -0.722 55.768 56.287 0.340 0.000 0.857 140 K CB 1.339 33.933 32.500 0.157 0.000 1.154 140 K HN -0.068 nan 8.250 nan 0.000 0.439 141 K N 0.541 121.275 120.400 0.557 0.000 2.371 141 K HA 0.641 4.959 4.320 -0.003 0.000 0.251 141 K C -1.304 175.538 176.600 0.403 0.000 0.934 141 K CA -0.864 55.674 56.287 0.418 0.000 0.798 141 K CB 2.221 34.801 32.500 0.135 0.000 1.204 141 K HN 0.676 nan 8.250 nan 0.000 0.427 142 A N 1.681 124.635 122.820 0.224 0.000 2.401 142 A HA 0.787 5.106 4.320 -0.003 0.000 0.310 142 A C -1.204 176.455 177.584 0.125 0.000 1.075 142 A CA -0.694 51.343 52.037 -0.001 0.000 0.746 142 A CB 1.467 20.191 19.000 -0.461 0.000 1.277 142 A HN 0.357 nan 8.150 nan 0.000 0.425 143 V N 2.020 122.032 119.914 0.164 0.000 2.733 143 V HA 0.391 4.509 4.120 -0.003 0.000 0.306 143 V C -0.694 175.546 176.094 0.243 0.000 1.084 143 V CA -0.366 62.050 62.300 0.193 0.000 0.905 143 V CB 1.710 33.657 31.823 0.206 0.000 1.010 143 V HN 0.796 nan 8.190 nan 0.000 0.424 144 L N 2.853 124.186 121.223 0.184 0.000 2.289 144 L HA 0.621 4.960 4.340 -0.003 0.000 0.285 144 L C 0.324 177.128 176.870 -0.109 0.000 1.049 144 L CA -0.076 54.852 54.840 0.147 0.000 0.804 144 L CB 1.691 43.833 42.059 0.139 0.000 1.195 144 L HN 0.694 nan 8.230 nan 0.000 0.428 145 S N 4.941 120.489 115.700 -0.253 0.000 2.601 145 S HA 0.633 5.101 4.470 -0.003 0.000 0.312 145 S C -0.576 173.632 174.600 -0.653 0.000 1.107 145 S CA -0.528 57.358 58.200 -0.525 0.000 1.129 145 S CB 0.040 62.842 63.200 -0.663 0.000 0.982 145 S HN 0.432 nan 8.310 nan 0.000 0.469 146 I N 4.062 124.225 120.570 -0.678 0.000 2.493 146 I HA 0.457 4.625 4.170 -0.003 0.000 0.298 146 I C 0.389 176.196 176.117 -0.515 0.000 0.998 146 I CA -0.704 60.138 61.300 -0.765 0.000 1.137 146 I CB 2.355 39.916 38.000 -0.732 0.000 1.310 146 I HN 0.571 nan 8.210 nan 0.000 0.445 147 T N 0.786 115.110 114.554 -0.384 0.000 2.856 147 T HA 0.752 5.101 4.350 -0.003 0.000 0.283 147 T C -0.257 174.316 174.700 -0.210 0.000 1.008 147 T CA -0.657 61.300 62.100 -0.237 0.000 0.997 147 T CB 1.787 70.606 68.868 -0.080 0.000 0.992 147 T HN 0.744 nan 8.240 nan 0.000 0.454 148 T N -1.100 113.351 114.554 -0.173 0.000 2.916 148 T HA 0.688 5.037 4.350 -0.003 0.000 0.292 148 T C 1.216 175.903 174.700 -0.023 0.000 1.064 148 T CA -0.329 61.714 62.100 -0.095 0.000 1.011 148 T CB 1.511 70.356 68.868 -0.038 0.000 1.152 148 T HN 0.752 nan 8.240 nan 0.000 0.510 149 G N 0.076 108.869 108.800 -0.012 0.000 2.459 149 G HA2 0.423 4.382 3.960 -0.003 0.000 0.213 149 G HA3 0.423 4.382 3.960 -0.003 0.000 0.213 149 G C 0.774 175.726 174.900 0.087 0.000 1.155 149 G CA 0.080 45.166 45.100 -0.024 0.000 0.811 149 G HN 1.097 nan 8.290 nan 0.000 0.534 150 G N 0.417 109.336 108.800 0.199 0.000 2.539 150 G HA2 0.415 4.373 3.960 -0.003 0.000 0.258 150 G HA3 0.415 4.373 3.960 -0.003 0.000 0.258 150 G C 0.432 175.523 174.900 0.317 0.000 1.202 150 G CA 0.502 45.761 45.100 0.266 0.000 0.851 150 G HN 0.583 nan 8.290 nan 0.000 0.556 151 S N -0.063 115.730 115.700 0.156 0.000 2.632 151 S HA 0.427 4.896 4.470 -0.003 0.000 0.267 151 S C 1.699 176.222 174.600 -0.127 0.000 1.276 151 S CA 0.035 58.272 58.200 0.062 0.000 0.998 151 S CB 1.431 64.622 63.200 -0.014 0.000 0.953 151 S HN 0.969 nan 8.310 nan 0.000 0.547 152 G N 0.988 109.515 108.800 -0.456 0.000 2.442 152 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.219 152 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.219 152 G C 1.605 176.247 174.900 -0.430 0.000 1.141 152 G CA 0.989 45.463 45.100 -1.042 0.000 0.763 152 G HN 1.039 nan 8.290 nan 0.000 0.554 153 S N 0.163 115.721 115.700 -0.237 0.000 2.423 153 S HA -0.003 4.465 4.470 -0.003 0.000 0.231 153 S C 2.320 176.828 174.600 -0.155 0.000 1.014 153 S CA 1.226 59.335 58.200 -0.151 0.000 0.965 153 S CB -0.314 62.817 63.200 -0.115 0.000 0.785 153 S HN 0.354 nan 8.310 nan 0.000 0.495 154 M N -0.307 119.165 119.600 -0.214 0.000 2.296 154 M HA 0.033 4.512 4.480 -0.003 0.000 0.265 154 M C 0.817 176.912 176.300 -0.342 0.000 1.064 154 M CA 1.293 56.379 55.300 -0.357 0.000 1.109 154 M CB -0.333 31.961 32.600 -0.510 0.000 1.396 154 M HN 0.359 nan 8.290 nan 0.000 0.430 155 Y N -0.379 119.920 120.300 -0.001 0.000 2.524 155 Y HA 0.183 4.732 4.550 -0.002 0.000 0.266 155 Y C 1.510 177.433 175.900 0.038 0.000 1.180 155 Y CA -0.734 57.425 58.100 0.098 0.000 1.244 155 Y CB -0.281 38.279 38.460 0.167 0.000 1.125 155 Y HN 0.095 nan 8.280 nan 0.000 0.524 156 S N -0.859 114.883 115.700 0.070 0.000 2.655 156 S HA 0.154 4.623 4.470 -0.003 0.000 0.265 156 S C 1.313 175.947 174.600 0.057 0.000 1.240 156 S CA -0.602 57.626 58.200 0.047 0.000 0.986 156 S CB 0.592 63.786 63.200 -0.010 0.000 0.985 156 S HN 0.340 nan 8.310 nan 0.000 0.562 157 L N 0.567 121.818 121.223 0.047 0.000 2.127 157 L HA -0.147 4.192 4.340 -0.003 0.000 0.211 157 L C 2.275 179.158 176.870 0.021 0.000 1.089 157 L CA 1.357 56.223 54.840 0.042 0.000 0.757 157 L CB -0.701 41.380 42.059 0.037 0.000 0.899 157 L HN 0.771 nan 8.230 nan 0.000 0.434 158 Q N 0.185 119.987 119.800 0.003 0.000 2.198 158 Q HA 0.224 4.562 4.340 -0.003 0.000 0.209 158 Q C 0.600 176.579 176.000 -0.036 0.000 0.848 158 Q CA 0.166 55.960 55.803 -0.014 0.000 0.974 158 Q CB 0.197 28.925 28.738 -0.017 0.000 1.115 158 Q HN 0.241 nan 8.270 nan 0.000 0.494 159 G N 1.730 110.504 108.800 -0.044 0.000 2.507 159 G HA2 0.385 4.344 3.960 -0.003 0.000 0.271 159 G HA3 0.385 4.344 3.960 -0.003 0.000 0.271 159 G C 1.115 175.945 174.900 -0.116 0.000 1.189 159 G CA -0.646 44.394 45.100 -0.101 0.000 0.859 159 G HN 0.270 nan 8.290 nan 0.000 0.542 160 I N -1.110 119.339 120.570 -0.200 0.000 2.248 160 I HA -0.232 3.937 4.170 -0.003 0.000 0.248 160 I C 1.842 177.894 176.117 -0.108 0.000 1.107 160 I CA 1.166 62.354 61.300 -0.187 0.000 1.373 160 I CB -0.518 37.320 38.000 -0.271 0.000 1.055 160 I HN 0.366 nan 8.210 nan 0.000 0.418 161 H N 1.825 120.847 119.070 -0.079 0.000 2.529 161 H HA 0.295 4.849 4.556 -0.003 0.000 0.277 161 H C 1.496 176.876 175.328 0.088 0.000 0.999 161 H CA 0.417 56.472 56.048 0.012 0.000 1.256 161 H CB -0.488 29.224 29.762 -0.085 0.000 1.402 161 H HN 0.603 nan 8.280 nan 0.000 0.566 162 G N 0.661 109.558 108.800 0.162 0.000 2.710 162 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.668 162 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.668 162 G C -0.914 174.124 174.900 0.230 0.000 1.320 162 G CA -0.316 44.874 45.100 0.151 0.000 0.860 162 G HN 0.342 nan 8.290 nan 0.000 0.538 163 D N -0.155 120.352 120.400 0.179 0.000 2.434 163 D HA 0.310 4.949 4.640 -0.003 0.000 0.252 163 D C 1.648 178.103 176.300 0.258 0.000 1.185 163 D CA 0.155 54.270 54.000 0.192 0.000 0.886 163 D CB 0.962 41.836 40.800 0.122 0.000 1.148 163 D HN 0.561 nan 8.370 nan 0.000 0.483 164 M N 4.365 124.142 119.600 0.295 0.000 2.202 164 M HA -0.152 4.326 4.480 -0.003 0.000 0.262 164 M C 1.212 177.630 176.300 0.196 0.000 1.063 164 M CA 1.495 56.948 55.300 0.256 0.000 1.097 164 M CB -0.373 32.363 32.600 0.226 0.000 1.382 164 M HN 0.414 nan 8.290 nan 0.000 0.413 165 N N -0.388 118.420 118.700 0.180 0.000 2.149 165 N HA -0.149 4.589 4.740 -0.003 0.000 0.188 165 N C 1.695 177.337 175.510 0.219 0.000 1.019 165 N CA 1.822 54.979 53.050 0.177 0.000 0.857 165 N CB -0.290 38.281 38.487 0.140 0.000 0.997 165 N HN 0.329 nan 8.380 nan 0.000 0.426 166 V N 1.864 121.893 119.914 0.191 0.000 2.358 166 V HA -0.150 3.969 4.120 -0.003 0.000 0.246 166 V C 2.295 178.540 176.094 0.251 0.000 1.047 166 V CA 1.074 63.489 62.300 0.192 0.000 1.035 166 V CB -0.279 31.620 31.823 0.125 0.000 0.658 166 V HN 0.208 nan 8.190 nan 0.000 0.452 167 I N -0.392 120.326 120.570 0.246 0.000 2.226 167 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 167 I C 2.252 178.502 176.117 0.222 0.000 1.100 167 I CA 1.599 63.051 61.300 0.253 0.000 1.374 167 I CB -0.291 37.882 38.000 0.289 0.000 1.057 167 I HN 0.258 nan 8.210 nan 0.000 0.413 168 L N -0.488 120.862 121.223 0.211 0.000 2.141 168 L HA -0.211 4.128 4.340 -0.003 0.000 0.209 168 L C 2.466 179.466 176.870 0.217 0.000 1.094 168 L CA 0.997 55.948 54.840 0.185 0.000 0.763 168 L CB -0.674 41.483 42.059 0.163 0.000 0.908 168 L HN 0.529 nan 8.230 nan 0.000 0.437 169 W N 2.917 124.289 121.300 0.120 0.000 2.301 169 W HA -0.223 4.436 4.660 -0.003 0.000 0.325 169 W C -0.709 175.875 176.519 0.109 0.000 1.250 169 W CA 2.089 59.518 57.345 0.140 0.000 1.261 169 W CB -1.613 27.921 29.460 0.124 0.000 1.157 169 W HN 0.118 nan 8.180 nan 0.000 0.473 170 P HA -0.188 nan 4.420 nan 0.000 0.218 170 P C 1.578 178.758 177.300 -0.199 0.000 1.146 170 P CA 2.257 65.306 63.100 -0.085 0.000 0.813 170 P CB -0.290 31.441 31.700 0.053 0.000 0.778 171 I N -1.360 119.122 120.570 -0.148 0.000 2.364 171 I HA -0.148 4.020 4.170 -0.003 0.000 0.241 171 I C 2.461 178.446 176.117 -0.221 0.000 1.082 171 I CA 1.039 62.207 61.300 -0.220 0.000 1.401 171 I CB -0.742 37.177 38.000 -0.136 0.000 1.126 171 I HN -0.128 nan 8.210 nan 0.000 0.429 172 Q N 0.091 119.827 119.800 -0.106 0.000 2.079 172 Q HA -0.174 4.165 4.340 -0.003 0.000 0.200 172 Q C 2.358 178.256 176.000 -0.170 0.000 0.974 172 Q CA 1.896 57.690 55.803 -0.016 0.000 0.840 172 Q CB -0.153 28.696 28.738 0.186 0.000 0.898 172 Q HN 0.386 nan 8.270 nan 0.000 0.430 173 S N -0.326 115.112 115.700 -0.437 0.000 2.371 173 S HA 0.003 4.471 4.470 -0.003 0.000 0.219 173 S C 1.956 176.354 174.600 -0.337 0.000 1.040 173 S CA 0.867 58.644 58.200 -0.705 0.000 0.958 173 S CB -0.327 61.909 63.200 -1.606 0.000 0.860 173 S HN 0.476 nan 8.310 nan 0.000 0.487 174 G N 1.166 109.733 108.800 -0.389 0.000 2.422 174 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.218 174 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.218 174 G C 1.286 176.011 174.900 -0.293 0.000 1.140 174 G CA 0.943 45.880 45.100 -0.270 0.000 0.775 174 G HN 0.553 nan 8.290 nan 0.000 0.545 175 I N -0.666 119.737 120.570 -0.278 0.000 2.962 175 I HA 0.163 4.332 4.170 -0.003 0.000 0.246 175 I C 2.536 178.674 176.117 0.036 0.000 1.091 175 I CA 0.003 61.153 61.300 -0.250 0.000 1.469 175 I CB -0.335 37.279 38.000 -0.644 0.000 1.324 175 I HN 0.017 nan 8.210 nan 0.000 0.461 176 L N 0.451 121.673 121.223 -0.001 0.000 1.976 176 L HA -0.242 4.096 4.340 -0.003 0.000 0.209 176 L C 2.810 179.869 176.870 0.314 0.000 1.071 176 L CA 1.857 56.844 54.840 0.246 0.000 0.746 176 L CB -0.927 41.184 42.059 0.087 0.000 0.890 176 L HN 0.344 nan 8.230 nan 0.000 0.432 177 H N -0.437 118.590 119.070 -0.071 0.000 2.423 177 H HA -0.200 4.355 4.556 -0.003 0.000 0.297 177 H C 1.879 177.135 175.328 -0.121 0.000 1.075 177 H CA 1.131 57.071 56.048 -0.179 0.000 1.342 177 H CB -0.152 29.115 29.762 -0.825 0.000 1.395 177 H HN 0.247 nan 8.280 nan 0.000 0.530 178 F N -0.041 119.654 119.950 -0.425 0.000 2.202 178 F HA -0.208 4.317 4.527 -0.002 0.000 0.301 178 F C 1.818 177.244 175.800 -0.624 0.000 1.082 178 F CA 1.410 58.839 58.000 -0.952 0.000 1.313 178 F CB -0.383 38.145 39.000 -0.788 0.000 1.024 178 F HN 0.209 nan 8.300 nan 0.000 0.495 179 C N 0.652 119.824 119.300 -0.213 0.000 2.626 179 C HA 0.469 4.928 4.460 -0.003 0.000 0.266 179 C C 1.957 176.706 174.990 -0.401 0.000 1.317 179 C CA 0.585 59.419 59.018 -0.308 0.000 1.716 179 C CB -0.956 26.726 27.740 -0.097 0.000 1.819 179 C HN 0.895 nan 8.230 nan 0.000 0.578 180 G N 0.014 108.624 108.800 -0.317 0.000 2.259 180 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 180 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 180 G C 0.067 174.967 174.900 0.000 0.000 1.001 180 G CA -0.495 44.458 45.100 -0.245 0.000 0.627 180 G HN 0.337 nan 8.290 nan 0.000 0.501 181 F N 2.242 122.281 119.950 0.149 0.000 2.642 181 F HA 0.318 4.844 4.527 -0.002 0.000 0.371 181 F C 1.377 177.334 175.800 0.262 0.000 1.120 181 F CA 0.832 58.970 58.000 0.230 0.000 1.331 181 F CB 0.470 39.636 39.000 0.276 0.000 1.044 181 F HN 0.171 nan 8.300 nan 0.000 0.594 182 Q N 2.158 122.236 119.800 0.462 0.000 2.294 182 Q HA 0.384 4.722 4.340 -0.003 0.000 0.257 182 Q C -1.000 175.201 176.000 0.334 0.000 0.955 182 Q CA -0.565 55.436 55.803 0.331 0.000 0.936 182 Q CB 1.403 30.243 28.738 0.170 0.000 1.188 182 Q HN 0.356 nan 8.270 nan 0.000 0.420 183 V N 5.333 125.458 119.914 0.352 0.000 2.383 183 V HA 0.282 4.401 4.120 -0.003 0.000 0.275 183 V C 0.193 176.410 176.094 0.205 0.000 1.036 183 V CA -0.492 61.988 62.300 0.301 0.000 0.889 183 V CB 0.587 32.652 31.823 0.403 0.000 0.985 183 V HN 0.655 nan 8.190 nan 0.000 0.459 184 L N 3.209 124.524 121.223 0.154 0.000 2.439 184 L HA 0.445 4.784 4.340 -0.003 0.000 0.259 184 L C 0.758 177.688 176.870 0.101 0.000 1.129 184 L CA -0.750 54.155 54.840 0.108 0.000 0.803 184 L CB 0.545 42.666 42.059 0.103 0.000 1.161 184 L HN 0.589 nan 8.230 nan 0.000 0.462 185 E N 2.325 122.571 120.200 0.076 0.000 2.465 185 E HA 0.030 4.379 4.350 -0.003 0.000 0.260 185 E C -2.195 174.441 176.600 0.060 0.000 0.980 185 E CA -1.370 55.066 56.400 0.060 0.000 0.927 185 E CB -0.136 29.594 29.700 0.051 0.000 0.934 185 E HN 0.290 nan 8.360 nan 0.000 0.459 186 P HA -0.034 nan 4.420 nan 0.000 0.271 186 P C -0.837 176.408 177.300 -0.092 0.000 1.218 186 P CA -0.202 62.883 63.100 -0.025 0.000 0.780 186 P CB 0.749 32.425 31.700 -0.040 0.000 0.901 187 Q N 2.297 121.973 119.800 -0.207 0.000 2.390 187 Q HA 0.347 4.686 4.340 -0.003 0.000 0.249 187 Q C -1.008 174.754 176.000 -0.398 0.000 0.996 187 Q CA -0.027 55.578 55.803 -0.329 0.000 0.899 187 Q CB -0.306 27.997 28.738 -0.725 0.000 1.216 187 Q HN 0.378 nan 8.270 nan 0.000 0.465 188 L N 3.882 124.904 121.223 -0.335 0.000 2.262 188 L HA 0.463 4.801 4.340 -0.003 0.000 0.288 188 L C -0.065 176.527 176.870 -0.463 0.000 1.035 188 L CA -0.709 53.837 54.840 -0.490 0.000 0.820 188 L CB 1.250 42.980 42.059 -0.550 0.000 1.204 188 L HN 0.628 nan 8.230 nan 0.000 0.424 189 T N -0.820 113.466 114.554 -0.447 0.000 3.042 189 T HA 0.412 4.761 4.350 -0.003 0.000 0.356 189 T C -0.254 174.297 174.700 -0.249 0.000 1.233 189 T CA -0.571 61.371 62.100 -0.263 0.000 1.038 189 T CB -0.179 68.603 68.868 -0.144 0.000 1.089 189 T HN 0.138 nan 8.240 nan 0.000 0.531 190 Y N 2.341 122.592 120.300 -0.082 0.000 2.457 190 Y HA 0.281 4.829 4.550 -0.003 0.000 0.341 190 Y C 1.586 177.459 175.900 -0.045 0.000 1.240 190 Y CA 0.177 58.254 58.100 -0.039 0.000 1.437 190 Y CB 0.528 39.000 38.460 0.021 0.000 1.328 190 Y HN 0.969 nan 8.280 nan 0.000 0.588 191 S N 0.457 116.269 115.700 0.186 0.000 3.317 191 S HA -0.277 4.192 4.470 -0.003 0.000 0.358 191 S C 0.792 175.359 174.600 -0.055 0.000 0.945 191 S CA 0.533 58.781 58.200 0.079 0.000 1.279 191 S CB -1.743 61.569 63.200 0.186 0.000 0.905 191 S HN 0.692 nan 8.310 nan 0.000 0.507 192 I N 1.294 121.782 120.570 -0.138 0.000 2.756 192 I HA 0.127 4.296 4.170 -0.003 0.000 0.262 192 I C 2.029 177.985 176.117 -0.267 0.000 1.225 192 I CA 1.403 62.543 61.300 -0.268 0.000 1.472 192 I CB -0.810 36.990 38.000 -0.333 0.000 1.094 192 I HN 0.618 nan 8.210 nan 0.000 0.454 193 G N -0.989 107.643 108.800 -0.280 0.000 2.511 193 G HA2 -0.140 3.819 3.960 -0.003 0.000 0.217 193 G HA3 -0.140 3.819 3.960 -0.003 0.000 0.217 193 G C 1.064 175.747 174.900 -0.361 0.000 1.133 193 G CA 0.240 45.130 45.100 -0.350 0.000 0.792 193 G HN 0.518 nan 8.290 nan 0.000 0.539 194 H N 0.402 119.434 119.070 -0.064 0.000 2.503 194 H HA 0.268 4.823 4.556 -0.003 0.000 0.296 194 H C -0.271 175.018 175.328 -0.065 0.000 1.097 194 H CA -0.043 55.973 56.048 -0.052 0.000 1.055 194 H CB -0.023 29.718 29.762 -0.035 0.000 1.580 194 H HN 0.008 nan 8.280 nan 0.000 0.546 195 T N 2.794 117.328 114.554 -0.034 0.000 2.786 195 T HA 0.293 4.642 4.350 -0.003 0.000 0.283 195 T C -2.360 172.297 174.700 -0.072 0.000 0.992 195 T CA -1.439 60.620 62.100 -0.068 0.000 0.954 195 T CB 2.229 71.003 68.868 -0.156 0.000 0.934 195 T HN 0.045 nan 8.240 nan 0.000 0.440 196 P HA 0.129 nan 4.420 nan 0.000 0.267 196 P C 0.681 177.959 177.300 -0.037 0.000 1.201 196 P CA -0.149 62.933 63.100 -0.028 0.000 0.775 196 P CB 0.450 32.141 31.700 -0.015 0.000 0.854 197 A N 2.991 125.798 122.820 -0.022 0.000 1.917 197 A HA -0.266 4.052 4.320 -0.003 0.000 0.219 197 A C 1.678 179.263 177.584 0.002 0.000 1.182 197 A CA 2.459 54.490 52.037 -0.010 0.000 0.633 197 A CB -1.566 17.435 19.000 0.001 0.000 0.819 197 A HN 0.743 nan 8.150 nan 0.000 0.448 198 D N -0.310 120.091 120.400 0.003 0.000 2.183 198 D HA 0.123 4.761 4.640 -0.003 0.000 0.203 198 D C 1.745 178.053 176.300 0.012 0.000 0.969 198 D CA 1.131 55.139 54.000 0.012 0.000 0.842 198 D CB -0.235 40.570 40.800 0.009 0.000 0.957 198 D HN 0.388 nan 8.370 nan 0.000 0.484 199 A N 0.780 123.598 122.820 -0.004 0.000 1.930 199 A HA -0.095 4.223 4.320 -0.003 0.000 0.217 199 A C 2.272 179.849 177.584 -0.012 0.000 1.175 199 A CA 0.915 52.947 52.037 -0.009 0.000 0.627 199 A CB -0.428 18.557 19.000 -0.026 0.000 0.815 199 A HN 0.093 nan 8.150 nan 0.000 0.443 200 R N -0.485 119.990 120.500 -0.041 0.000 2.096 200 R HA -0.063 4.276 4.340 -0.003 0.000 0.235 200 R C 1.826 178.219 176.300 0.155 0.000 1.127 200 R CA 1.282 57.355 56.100 -0.044 0.000 0.968 200 R CB -0.406 29.820 30.300 -0.122 0.000 0.861 200 R HN 0.418 nan 8.270 nan 0.000 0.440 201 I N 1.280 121.915 120.570 0.107 0.000 2.226 201 I HA -0.229 3.940 4.170 -0.003 0.000 0.245 201 I C 2.205 178.385 176.117 0.105 0.000 1.100 201 I CA 1.442 62.810 61.300 0.112 0.000 1.374 201 I CB -0.949 37.091 38.000 0.067 0.000 1.057 201 I HN 0.166 nan 8.210 nan 0.000 0.413 202 Q N 0.096 119.945 119.800 0.081 0.000 2.297 202 Q HA 0.003 4.342 4.340 -0.003 0.000 0.204 202 Q C 2.345 178.404 176.000 0.100 0.000 0.962 202 Q CA 0.932 56.779 55.803 0.073 0.000 0.879 202 Q CB -0.113 28.655 28.738 0.049 0.000 0.947 202 Q HN 0.523 nan 8.270 nan 0.000 0.462 203 I N 0.196 120.845 120.570 0.131 0.000 2.315 203 I HA -0.243 3.926 4.170 -0.003 0.000 0.248 203 I C 2.037 178.288 176.117 0.223 0.000 1.117 203 I CA 0.769 62.172 61.300 0.171 0.000 1.404 203 I CB -0.132 37.987 38.000 0.198 0.000 1.071 203 I HN 0.132 nan 8.210 nan 0.000 0.419 204 L N 0.043 121.407 121.223 0.235 0.000 2.056 204 L HA -0.160 4.178 4.340 -0.003 0.000 0.207 204 L C 2.621 179.572 176.870 0.135 0.000 1.078 204 L CA 0.986 55.921 54.840 0.158 0.000 0.749 204 L CB -0.605 41.504 42.059 0.083 0.000 0.901 204 L HN 0.195 nan 8.230 nan 0.000 0.433 205 E N 0.454 120.715 120.200 0.103 0.000 2.077 205 E HA -0.165 4.184 4.350 -0.003 0.000 0.193 205 E C 2.222 178.870 176.600 0.081 0.000 0.989 205 E CA 1.399 57.840 56.400 0.067 0.000 0.800 205 E CB -0.676 29.056 29.700 0.053 0.000 0.746 205 E HN 0.487 nan 8.360 nan 0.000 0.452 206 G N 0.496 109.364 108.800 0.114 0.000 2.422 206 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.218 206 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.218 206 G C 1.443 176.461 174.900 0.196 0.000 1.146 206 G CA 0.627 45.803 45.100 0.126 0.000 0.769 206 G HN 0.391 nan 8.290 nan 0.000 0.547 207 W N 1.332 122.618 121.300 -0.023 0.000 2.381 207 W HA -0.036 4.623 4.660 -0.001 0.000 0.301 207 W C 2.374 178.852 176.519 -0.069 0.000 1.205 207 W CA 1.039 58.352 57.345 -0.053 0.000 1.285 207 W CB 0.134 29.547 29.460 -0.080 0.000 1.133 207 W HN 0.182 nan 8.180 nan 0.000 0.521 208 K N 0.205 120.574 120.400 -0.052 0.000 2.057 208 K HA -0.196 4.123 4.320 -0.003 0.000 0.207 208 K C 2.116 178.623 176.600 -0.155 0.000 1.049 208 K CA 1.043 57.205 56.287 -0.208 0.000 0.931 208 K CB -0.388 32.043 32.500 -0.116 0.000 0.714 208 K HN -0.143 nan 8.250 nan 0.000 0.440 209 K N 1.463 121.832 120.400 -0.051 0.000 2.057 209 K HA -0.142 4.177 4.320 -0.003 0.000 0.207 209 K C 2.088 178.667 176.600 -0.035 0.000 1.049 209 K CA 1.214 57.485 56.287 -0.027 0.000 0.931 209 K CB -0.144 32.364 32.500 0.014 0.000 0.714 209 K HN 0.099 nan 8.250 nan 0.000 0.440 210 R N 0.568 121.056 120.500 -0.020 0.000 2.081 210 R HA -0.054 4.285 4.340 -0.003 0.000 0.235 210 R C 2.338 178.572 176.300 -0.111 0.000 1.131 210 R CA 1.128 57.224 56.100 -0.007 0.000 0.960 210 R CB -0.287 30.079 30.300 0.112 0.000 0.856 210 R HN 0.122 nan 8.270 nan 0.000 0.436 211 L N 0.807 121.849 121.223 -0.301 0.000 2.353 211 L HA -0.118 4.221 4.340 -0.003 0.000 0.220 211 L C 2.044 178.782 176.870 -0.220 0.000 1.133 211 L CA 1.072 55.667 54.840 -0.408 0.000 0.798 211 L CB -0.306 41.329 42.059 -0.706 0.000 0.922 211 L HN 0.318 nan 8.230 nan 0.000 0.445 212 E N 0.258 120.385 120.200 -0.121 0.000 2.204 212 E HA -0.134 4.215 4.350 -0.003 0.000 0.195 212 E C 0.684 177.318 176.600 0.058 0.000 0.990 212 E CA 0.776 57.162 56.400 -0.025 0.000 0.821 212 E CB 0.112 29.803 29.700 -0.015 0.000 0.750 212 E HN 0.544 nan 8.360 nan 0.000 0.477 213 N N -0.050 118.684 118.700 0.056 0.000 2.307 213 N HA 0.045 4.783 4.740 -0.003 0.000 0.248 213 N C 0.921 176.514 175.510 0.139 0.000 1.322 213 N CA 0.017 53.138 53.050 0.117 0.000 0.861 213 N CB 0.708 39.246 38.487 0.085 0.000 1.303 213 N HN 0.052 nan 8.380 nan 0.000 0.498 214 I N 0.657 121.295 120.570 0.113 0.000 2.194 214 I HA -0.206 3.963 4.170 -0.003 0.000 0.246 214 I C 2.042 178.295 176.117 0.226 0.000 1.093 214 I CA 1.560 62.927 61.300 0.113 0.000 1.355 214 I CB -0.049 37.950 38.000 -0.002 0.000 1.046 214 I HN 0.374 nan 8.210 nan 0.000 0.413 215 W N 1.174 122.585 121.300 0.185 0.000 2.421 215 W HA -0.192 4.467 4.660 -0.003 0.000 0.270 215 W C 1.055 177.657 176.519 0.138 0.000 1.233 215 W CA 1.400 58.873 57.345 0.215 0.000 1.226 215 W CB -0.095 29.541 29.460 0.294 0.000 1.121 215 W HN 0.270 nan 8.180 nan 0.000 0.579 216 D N 0.298 120.796 120.400 0.163 0.000 2.339 216 D HA 0.011 4.650 4.640 -0.003 0.000 0.217 216 D C 0.043 176.347 176.300 0.007 0.000 1.050 216 D CA 0.432 54.468 54.000 0.060 0.000 0.856 216 D CB -0.063 40.807 40.800 0.117 0.000 0.922 216 D HN 0.260 nan 8.370 nan 0.000 0.518 217 E N 0.849 121.050 120.200 0.003 0.000 2.390 217 E HA 0.089 4.438 4.350 -0.003 0.000 0.261 217 E C 0.356 176.942 176.600 -0.023 0.000 1.076 217 E CA 0.147 56.550 56.400 0.005 0.000 0.905 217 E CB 0.953 30.670 29.700 0.027 0.000 0.984 217 E HN -0.140 nan 8.360 nan 0.000 0.427 218 T N 3.157 117.710 114.554 -0.001 0.000 2.869 218 T HA 0.233 4.581 4.350 -0.003 0.000 0.295 218 T C -2.202 172.505 174.700 0.011 0.000 0.987 218 T CA -1.795 60.306 62.100 0.001 0.000 1.109 218 T CB 0.718 69.594 68.868 0.013 0.000 0.932 218 T HN 0.226 nan 8.240 nan 0.000 0.518 219 P HA 0.293 nan 4.420 nan 0.000 0.276 219 P C 0.003 177.318 177.300 0.024 0.000 1.252 219 P CA -0.666 62.457 63.100 0.038 0.000 0.802 219 P CB 0.777 32.515 31.700 0.064 0.000 1.035 220 L N 0.761 121.979 121.223 -0.007 0.000 2.492 220 L HA 0.037 4.375 4.340 -0.003 0.000 0.280 220 L C 0.815 177.537 176.870 -0.245 0.000 1.240 220 L CA -0.109 54.651 54.840 -0.134 0.000 0.831 220 L CB -0.364 41.555 42.059 -0.234 0.000 1.100 220 L HN 0.409 nan 8.230 nan 0.000 0.505 221 Y N 1.579 121.651 120.300 -0.381 0.000 2.313 221 Y HA 0.454 5.003 4.550 -0.003 0.000 0.332 221 Y C -0.859 174.740 175.900 -0.503 0.000 1.071 221 Y CA -0.434 57.486 58.100 -0.301 0.000 1.169 221 Y CB 0.604 38.982 38.460 -0.136 0.000 1.192 221 Y HN 0.175 nan 8.280 nan 0.000 0.487 222 F N 3.677 123.125 119.950 -0.835 0.000 2.565 222 F HA 0.670 5.195 4.527 -0.003 0.000 0.313 222 F C 0.070 175.417 175.800 -0.755 0.000 1.091 222 F CA -1.171 56.503 58.000 -0.543 0.000 0.915 222 F CB 1.427 40.091 39.000 -0.561 0.000 1.208 222 F HN 0.661 nan 8.300 nan 0.000 0.453 223 A N 3.552 126.338 122.820 -0.058 0.000 2.511 223 A HA 0.470 4.788 4.320 -0.003 0.000 0.242 223 A C -2.471 175.194 177.584 0.135 0.000 1.069 223 A CA -0.996 51.072 52.037 0.052 0.000 0.763 223 A CB -0.633 18.495 19.000 0.215 0.000 1.001 223 A HN 0.435 nan 8.150 nan 0.000 0.498 224 P HA 0.117 nan 4.420 nan 0.000 0.271 224 P C 0.878 178.328 177.300 0.250 0.000 1.218 224 P CA 0.108 63.310 63.100 0.170 0.000 0.780 224 P CB 0.907 32.689 31.700 0.135 0.000 0.901 225 S N 0.147 115.976 115.700 0.214 0.000 2.547 225 S HA -0.129 4.339 4.470 -0.003 0.000 0.235 225 S C 1.565 176.335 174.600 0.283 0.000 0.980 225 S CA 1.075 59.431 58.200 0.261 0.000 0.941 225 S CB -1.180 62.097 63.200 0.130 0.000 0.763 225 S HN 0.501 nan 8.310 nan 0.000 0.532 226 S N 1.775 117.580 115.700 0.174 0.000 2.515 226 S HA 0.162 4.630 4.470 -0.003 0.000 0.231 226 S C 1.533 176.162 174.600 0.049 0.000 0.987 226 S CA 0.309 58.568 58.200 0.099 0.000 0.936 226 S CB -0.761 62.479 63.200 0.066 0.000 0.766 226 S HN 0.591 nan 8.310 nan 0.000 0.528 227 L N -0.437 120.793 121.223 0.011 0.000 2.554 227 L HA 0.351 4.689 4.340 -0.003 0.000 0.226 227 L C -0.265 176.342 176.870 -0.439 0.000 1.137 227 L CA 0.096 54.785 54.840 -0.251 0.000 0.863 227 L CB -0.294 41.513 42.059 -0.420 0.000 0.985 227 L HN 0.240 nan 8.230 nan 0.000 0.451 228 F N -0.974 118.961 119.950 -0.025 0.000 2.492 228 F HA 0.304 4.830 4.527 -0.003 0.000 0.327 228 F C 0.370 176.149 175.800 -0.035 0.000 1.079 228 F CA -1.186 56.803 58.000 -0.018 0.000 0.967 228 F CB 0.943 39.952 39.000 0.015 0.000 1.169 228 F HN -0.196 nan 8.300 nan 0.000 0.472 229 D N 3.602 124.071 120.400 0.115 0.000 2.453 229 D HA 0.187 4.825 4.640 -0.003 0.000 0.223 229 D C 0.160 176.365 176.300 -0.159 0.000 1.183 229 D CA 0.059 54.045 54.000 -0.022 0.000 0.933 229 D CB 0.777 41.548 40.800 -0.047 0.000 1.038 229 D HN 0.402 nan 8.370 nan 0.000 0.513 230 L N 3.886 125.010 121.223 -0.165 0.000 2.544 230 L HA 0.064 4.402 4.340 -0.003 0.000 0.240 230 L C 0.694 177.072 176.870 -0.822 0.000 1.421 230 L CA -0.112 54.501 54.840 -0.377 0.000 1.206 230 L CB -1.141 40.901 42.059 -0.027 0.000 1.463 230 L HN 0.260 nan 8.230 nan 0.000 0.437 231 N N -0.874 117.031 118.700 -1.324 0.000 2.710 231 N HA 0.122 4.861 4.740 -0.003 0.000 0.257 231 N C 0.038 175.023 175.510 -0.876 0.000 1.327 231 N CA -0.746 51.723 53.050 -0.969 0.000 0.861 231 N CB 0.845 39.121 38.487 -0.351 0.000 1.532 231 N HN -0.173 nan 8.380 nan 0.000 0.499 232 F N 0.799 120.631 119.950 -0.197 0.000 2.171 232 F HA -0.074 4.452 4.527 -0.003 0.000 0.300 232 F C 2.742 178.552 175.800 0.017 0.000 1.090 232 F CA 1.447 59.503 58.000 0.093 0.000 1.293 232 F CB -0.304 38.787 39.000 0.153 0.000 1.013 232 F HN 0.644 nan 8.300 nan 0.000 0.486 233 Q N 0.397 120.283 119.800 0.144 0.000 2.170 233 Q HA -0.114 4.225 4.340 -0.003 0.000 0.203 233 Q C 1.950 177.978 176.000 0.047 0.000 0.976 233 Q CA 1.807 57.659 55.803 0.081 0.000 0.858 233 Q CB -0.319 28.442 28.738 0.038 0.000 0.907 233 Q HN 0.305 nan 8.270 nan 0.000 0.433 234 A N -1.316 121.497 122.820 -0.012 0.000 2.195 234 A HA 0.431 4.749 4.320 -0.003 0.000 0.210 234 A C 1.494 179.110 177.584 0.053 0.000 1.165 234 A CA 0.626 52.658 52.037 -0.008 0.000 0.806 234 A CB -0.352 18.608 19.000 -0.066 0.000 0.847 234 A HN 0.640 nan 8.150 nan 0.000 0.482 235 G N -1.716 107.149 108.800 0.109 0.000 2.147 235 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.244 235 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.244 235 G C 0.341 175.460 174.900 0.366 0.000 1.005 235 G CA -0.043 45.217 45.100 0.267 0.000 0.713 235 G HN 0.898 nan 8.290 nan 0.000 0.515 236 F N -2.340 117.649 119.950 0.065 0.000 3.090 236 F HA -0.220 4.305 4.527 -0.002 0.000 0.282 236 F C 1.304 177.211 175.800 0.179 0.000 0.923 236 F CA 1.121 59.162 58.000 0.069 0.000 0.977 236 F CB -1.712 37.283 39.000 -0.008 0.000 0.954 236 F HN 0.430 nan 8.300 nan 0.000 0.695 237 L N -0.400 120.989 121.223 0.277 0.000 2.439 237 L HA 0.395 4.734 4.340 -0.003 0.000 0.259 237 L C 0.934 177.969 176.870 0.274 0.000 1.129 237 L CA -0.951 54.062 54.840 0.288 0.000 0.803 237 L CB 0.810 42.966 42.059 0.162 0.000 1.161 237 L HN 0.160 nan 8.230 nan 0.000 0.462 238 M N 1.186 120.869 119.600 0.139 0.000 2.245 238 M HA 0.075 4.554 4.480 -0.003 0.000 0.344 238 M C -0.089 176.127 176.300 -0.140 0.000 1.170 238 M CA 0.167 55.311 55.300 -0.259 0.000 1.135 238 M CB 0.388 32.782 32.600 -0.343 0.000 1.574 238 M HN 0.358 nan 8.290 nan 0.000 0.452 239 K N 3.275 123.565 120.400 -0.184 0.000 2.436 239 K HA -0.041 4.278 4.320 -0.003 0.000 0.275 239 K C 0.872 177.422 176.600 -0.083 0.000 0.999 239 K CA -0.020 56.208 56.287 -0.099 0.000 0.980 239 K CB 0.567 33.010 32.500 -0.095 0.000 0.919 239 K HN 0.597 nan 8.250 nan 0.000 0.484 240 K N 2.770 123.141 120.400 -0.048 0.000 2.044 240 K HA -0.281 4.038 4.320 -0.003 0.000 0.210 240 K C 1.091 177.666 176.600 -0.041 0.000 1.049 240 K CA 2.191 58.457 56.287 -0.036 0.000 0.927 240 K CB 0.118 32.605 32.500 -0.022 0.000 0.713 240 K HN 0.532 nan 8.250 nan 0.000 0.443 241 E N 0.195 120.370 120.200 -0.042 0.000 2.085 241 E HA -0.180 4.168 4.350 -0.003 0.000 0.194 241 E C 2.017 178.587 176.600 -0.049 0.000 0.994 241 E CA 1.591 57.968 56.400 -0.039 0.000 0.801 241 E CB -0.227 29.453 29.700 -0.034 0.000 0.743 241 E HN 0.095 nan 8.360 nan 0.000 0.453 242 V N 1.350 121.218 119.914 -0.076 0.000 2.295 242 V HA -0.302 3.817 4.120 -0.003 0.000 0.246 242 V C 2.302 178.347 176.094 -0.082 0.000 1.049 242 V CA 2.061 64.304 62.300 -0.095 0.000 1.024 242 V CB -0.697 31.025 31.823 -0.169 0.000 0.648 242 V HN 0.276 nan 8.190 nan 0.000 0.447 243 Q N -0.346 119.404 119.800 -0.082 0.000 2.096 243 Q HA -0.236 4.102 4.340 -0.003 0.000 0.204 243 Q C 2.067 178.047 176.000 -0.034 0.000 0.982 243 Q CA 1.709 57.477 55.803 -0.057 0.000 0.850 243 Q CB -0.326 28.384 28.738 -0.046 0.000 0.901 243 Q HN 0.635 nan 8.270 nan 0.000 0.422 244 D N 0.884 121.266 120.400 -0.030 0.000 2.144 244 D HA -0.129 4.509 4.640 -0.003 0.000 0.200 244 D C 1.304 177.593 176.300 -0.018 0.000 0.978 244 D CA 1.038 55.026 54.000 -0.020 0.000 0.833 244 D CB -0.011 40.778 40.800 -0.018 0.000 0.961 244 D HN 0.380 nan 8.370 nan 0.000 0.470 245 E N 0.309 120.496 120.200 -0.022 0.000 2.482 245 E HA -0.057 4.292 4.350 -0.003 0.000 0.196 245 E C 1.371 177.963 176.600 -0.012 0.000 1.047 245 E CA 0.375 56.766 56.400 -0.016 0.000 0.869 245 E CB 0.266 29.954 29.700 -0.019 0.000 0.836 245 E HN 0.232 nan 8.360 nan 0.000 0.520 246 E N 0.360 120.551 120.200 -0.015 0.000 2.431 246 E HA 0.038 4.386 4.350 -0.003 0.000 0.200 246 E C 1.350 177.950 176.600 0.000 0.000 0.995 246 E CA 0.089 56.485 56.400 -0.005 0.000 0.915 246 E CB 0.308 30.002 29.700 -0.011 0.000 0.930 246 E HN 0.159 nan 8.360 nan 0.000 0.496 247 K N 0.991 121.388 120.400 -0.004 0.000 2.103 247 K HA -0.055 4.263 4.320 -0.003 0.000 0.207 247 K C 1.507 178.105 176.600 -0.003 0.000 1.048 247 K CA 0.770 57.055 56.287 -0.003 0.000 0.930 247 K CB 0.049 32.546 32.500 -0.005 0.000 0.716 247 K HN -0.036 nan 8.250 nan 0.000 0.444 248 N N 1.198 119.896 118.700 -0.003 0.000 2.383 248 N HA -0.002 4.736 4.740 -0.003 0.000 0.192 248 N C -0.609 174.899 175.510 -0.002 0.000 1.141 248 N CA 0.453 53.501 53.050 -0.004 0.000 0.851 248 N CB 0.411 38.896 38.487 -0.003 0.000 0.976 248 N HN 0.185 nan 8.380 nan 0.000 0.465 249 K N 0.520 120.923 120.400 0.004 0.000 2.138 249 K HA 0.261 4.580 4.320 -0.003 0.000 0.263 249 K C 0.831 177.427 176.600 -0.007 0.000 0.965 249 K CA -0.485 55.812 56.287 0.016 0.000 0.868 249 K CB 2.093 34.618 32.500 0.042 0.000 1.083 249 K HN -0.161 nan 8.250 nan 0.000 0.443 250 K N 1.092 121.466 120.400 -0.042 0.000 2.031 250 K HA 0.023 4.341 4.320 -0.003 0.000 0.205 250 K C 0.166 176.635 176.600 -0.217 0.000 1.049 250 K CA 1.106 57.288 56.287 -0.175 0.000 0.939 250 K CB 0.034 32.344 32.500 -0.317 0.000 0.717 250 K HN 0.323 nan 8.250 nan 0.000 0.438 251 F N 0.785 120.736 119.950 0.002 0.000 2.375 251 F HA 0.240 4.766 4.527 -0.003 0.000 0.333 251 F C 1.344 177.156 175.800 0.020 0.000 1.104 251 F CA -0.634 57.371 58.000 0.008 0.000 1.149 251 F CB 0.762 39.759 39.000 -0.005 0.000 1.190 251 F HN -0.013 nan 8.300 nan 0.000 0.533 252 G N 1.970 110.931 108.800 0.267 0.000 2.563 252 G HA2 0.349 4.308 3.960 -0.003 0.000 0.283 252 G HA3 0.349 4.308 3.960 -0.003 0.000 0.283 252 G C 0.686 175.694 174.900 0.181 0.000 1.309 252 G CA -0.609 44.602 45.100 0.185 0.000 1.022 252 G HN 0.677 nan 8.290 nan 0.000 0.501 253 L N -0.355 120.976 121.223 0.181 0.000 2.249 253 L HA 0.212 4.551 4.340 -0.003 0.000 0.207 253 L C 1.425 178.476 176.870 0.302 0.000 1.090 253 L CA 1.030 56.011 54.840 0.235 0.000 0.802 253 L CB -0.362 41.870 42.059 0.288 0.000 0.947 253 L HN 0.657 nan 8.230 nan 0.000 0.453 254 S N -3.344 112.494 115.700 0.231 0.000 2.724 254 S HA 0.267 4.735 4.470 -0.003 0.000 0.278 254 S C 0.424 174.981 174.600 -0.072 0.000 1.190 254 S CA -0.528 57.765 58.200 0.156 0.000 0.860 254 S CB 1.365 64.741 63.200 0.293 0.000 1.206 254 S HN -0.263 nan 8.310 nan 0.000 0.507 255 V N 1.373 121.122 119.914 -0.275 0.000 2.261 255 V HA 0.019 4.138 4.120 -0.003 0.000 0.246 255 V C 2.724 178.322 176.094 -0.828 0.000 1.047 255 V CA 2.647 64.672 62.300 -0.458 0.000 1.015 255 V CB -1.519 30.082 31.823 -0.369 0.000 0.642 255 V HN 1.046 nan 8.190 nan 0.000 0.446 256 G N -1.304 106.335 108.800 -1.934 0.000 2.421 256 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.217 256 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.217 256 G C 0.767 175.217 174.900 -0.749 0.000 1.143 256 G CA 0.304 44.544 45.100 -1.433 0.000 0.784 256 G HN 0.677 nan 8.290 nan 0.000 0.541 257 H N -0.552 118.350 119.070 -0.280 0.000 2.452 257 H HA 0.275 4.830 4.556 -0.002 0.000 0.240 257 H C 1.222 176.475 175.328 -0.125 0.000 1.498 257 H CA -0.330 55.644 56.048 -0.123 0.000 1.142 257 H CB 0.112 29.941 29.762 0.111 0.000 1.599 257 H HN 0.620 nan 8.280 nan 0.000 0.527 258 H N -0.484 118.579 119.070 -0.011 0.000 2.502 258 H HA 0.031 4.585 4.556 -0.002 0.000 0.283 258 H C 1.039 176.394 175.328 0.045 0.000 1.015 258 H CA 0.433 56.486 56.048 0.008 0.000 1.298 258 H CB 0.029 29.762 29.762 -0.049 0.000 1.411 258 H HN 0.338 nan 8.280 nan 0.000 0.556 259 L N -0.182 120.878 121.223 -0.271 0.000 4.179 259 L HA -0.273 4.065 4.340 -0.003 0.000 0.418 259 L C 1.432 178.351 176.870 0.081 0.000 1.168 259 L CA 0.655 55.450 54.840 -0.075 0.000 0.972 259 L CB -1.976 40.092 42.059 0.014 0.000 2.005 259 L HN 0.867 nan 8.230 nan 0.000 0.935 260 G N -1.158 107.844 108.800 0.336 0.000 2.159 260 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.256 260 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.256 260 G C 0.346 175.334 174.900 0.147 0.000 0.977 260 G CA 0.979 46.233 45.100 0.256 0.000 0.652 260 G HN 0.519 nan 8.290 nan 0.000 0.531 261 K N -0.200 120.297 120.400 0.160 0.000 2.296 261 K HA 0.701 5.019 4.320 -0.003 0.000 0.243 261 K C 0.342 176.975 176.600 0.055 0.000 1.082 261 K CA -0.518 55.805 56.287 0.060 0.000 0.929 261 K CB 0.631 33.155 32.500 0.040 0.000 1.353 261 K HN 0.060 nan 8.250 nan 0.000 0.536 262 S N 0.878 116.569 115.700 -0.015 0.000 2.549 262 S HA 0.167 4.636 4.470 -0.003 0.000 0.283 262 S C 0.180 174.926 174.600 0.244 0.000 1.320 262 S CA -0.398 57.812 58.200 0.017 0.000 1.058 262 S CB -0.100 62.933 63.200 -0.278 0.000 0.882 262 S HN 0.249 nan 8.310 nan 0.000 0.498 263 I N 5.815 126.513 120.570 0.215 0.000 2.416 263 I HA 0.200 4.368 4.170 -0.003 0.000 0.288 263 I C -1.790 174.476 176.117 0.249 0.000 1.051 263 I CA -2.221 59.200 61.300 0.202 0.000 1.375 263 I CB 0.672 38.722 38.000 0.083 0.000 1.407 263 I HN 0.354 nan 8.210 nan 0.000 0.516 264 P HA -0.013 nan 4.420 nan 0.000 0.265 264 P C -0.354 176.890 177.300 -0.094 0.000 1.193 264 P CA -0.138 62.852 63.100 -0.182 0.000 0.765 264 P CB 0.086 31.642 31.700 -0.241 0.000 0.823 265 T N 3.063 117.528 114.554 -0.148 0.000 2.849 265 T HA -0.065 4.283 4.350 -0.003 0.000 0.289 265 T C 0.523 175.203 174.700 -0.033 0.000 1.010 265 T CA 0.449 62.521 62.100 -0.048 0.000 1.161 265 T CB -0.640 68.194 68.868 -0.057 0.000 0.989 265 T HN 0.501 nan 8.240 nan 0.000 0.523 266 D N 1.725 122.134 120.400 0.016 0.000 2.701 266 D HA -0.192 4.446 4.640 -0.003 0.000 0.235 266 D C 1.132 177.446 176.300 0.023 0.000 1.155 266 D CA 0.632 54.651 54.000 0.032 0.000 0.649 266 D CB -1.120 39.696 40.800 0.027 0.000 1.050 266 D HN 0.772 nan 8.370 nan 0.000 0.425 267 N N 0.152 118.869 118.700 0.028 0.000 2.205 267 N HA -0.206 4.533 4.740 -0.003 0.000 0.186 267 N C 1.256 176.786 175.510 0.033 0.000 1.015 267 N CA 1.404 54.473 53.050 0.032 0.000 0.862 267 N CB 0.196 38.722 38.487 0.065 0.000 0.986 267 N HN 0.175 nan 8.380 nan 0.000 0.429 268 Q N -0.798 119.053 119.800 0.084 0.000 2.247 268 Q HA 0.265 4.604 4.340 -0.003 0.000 0.204 268 Q C 0.922 176.965 176.000 0.073 0.000 0.872 268 Q CA 0.079 55.941 55.803 0.100 0.000 0.951 268 Q CB 0.837 29.708 28.738 0.222 0.000 1.099 268 Q HN 0.560 nan 8.270 nan 0.000 0.501 269 I N -0.991 119.612 120.570 0.054 0.000 4.338 269 I HA 0.094 4.262 4.170 -0.003 0.000 0.315 269 I C 0.106 176.242 176.117 0.032 0.000 1.262 269 I CA 0.288 61.616 61.300 0.048 0.000 1.298 269 I CB 0.737 38.776 38.000 0.066 0.000 1.257 269 I HN -0.221 nan 8.210 nan 0.000 0.444 270 K N 1.558 121.970 120.400 0.020 0.000 2.422 270 K HA 0.657 4.976 4.320 -0.003 0.000 0.251 270 K C -0.618 175.980 176.600 -0.002 0.000 0.933 270 K CA -0.424 55.870 56.287 0.012 0.000 0.798 270 K CB 2.535 35.041 32.500 0.009 0.000 1.238 270 K HN -0.029 nan 8.250 nan 0.000 0.428 271 A N 1.487 124.309 122.820 0.003 0.000 2.251 271 A HA 0.460 4.778 4.320 -0.003 0.000 0.278 271 A C -0.188 177.390 177.584 -0.010 0.000 1.206 271 A CA 0.022 52.060 52.037 0.002 0.000 0.822 271 A CB 0.055 19.062 19.000 0.013 0.000 1.187 271 A HN 0.826 nan 8.150 nan 0.000 0.504 272 R N -1.010 119.487 120.500 -0.005 0.000 3.249 272 R HA -0.094 4.244 4.340 -0.003 0.000 0.273 272 R C -0.197 176.053 176.300 -0.082 0.000 1.106 272 R CA 0.620 56.702 56.100 -0.031 0.000 0.736 272 R CB -1.837 28.441 30.300 -0.037 0.000 1.308 272 R HN 0.846 nan 8.270 nan 0.000 0.409 273 K N 0.000 120.353 120.400 -0.079 0.000 2.780 273 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 273 K CA 0.000 56.123 56.287 -0.273 0.000 0.838 273 K CB 0.000 32.257 32.500 -0.404 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543