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 3i3q_1_B DATA FIRST_RESID 12 DATA SEQUENCE QEPLAAGAVI LRRFAFNAAE QLIRDINDVA SQSPFRQMVT PGGYTMSVAM DATA SEQUENCE TNCGHLGWTT HRQGYLYSPI DPQTNKPWPA MPQSFHNLCQ RAATAAGYPD DATA SEQUENCE FQPDACLINR YAPGAKLSLH QDKDEPDLRA PIVSVSLGLP AIFQFGGLKR DATA SEQUENCE NDPLKRLLLE HGDVVVWGGE SRLFYHGIQP LKAGFHPLTI DCRYNLTFRQ DATA SEQUENCE AGK 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 12 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 12 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 13 E N 1.755 121.948 120.200 -0.012 0.000 2.275 13 E HA 0.495 4.865 4.350 0.033 0.000 0.270 13 E C -2.593 173.996 176.600 -0.020 0.000 0.882 13 E CA -2.299 54.093 56.400 -0.012 0.000 0.758 13 E CB 2.357 32.052 29.700 -0.009 0.000 1.195 13 E HN 0.460 nan 8.360 nan 0.000 0.419 14 P HA 0.016 nan 4.420 nan 0.000 0.272 14 P C -0.202 177.091 177.300 -0.012 0.000 1.223 14 P CA -0.223 62.871 63.100 -0.009 0.000 0.784 14 P CB 1.494 33.196 31.700 0.003 0.000 0.923 15 L N 1.243 122.455 121.223 -0.019 0.000 2.663 15 L HA 0.591 4.951 4.340 0.033 0.000 0.218 15 L C 0.331 177.246 176.870 0.076 0.000 1.043 15 L CA 0.831 55.649 54.840 -0.036 0.000 0.876 15 L CB -0.073 41.864 42.059 -0.204 0.000 1.263 15 L HN 0.609 nan 8.230 nan 0.000 0.486 16 A N -0.718 122.164 122.820 0.103 0.000 2.483 16 A HA 0.746 5.086 4.320 0.033 0.000 0.294 16 A C -1.163 176.492 177.584 0.118 0.000 1.077 16 A CA -0.298 51.862 52.037 0.205 0.000 0.633 16 A CB -0.283 18.981 19.000 0.440 0.000 1.318 16 A HN 0.390 nan 8.150 nan 0.000 0.455 17 A N -0.346 122.542 122.820 0.113 0.000 2.515 17 A HA 0.520 4.860 4.320 0.033 0.000 0.263 17 A C 1.569 179.165 177.584 0.021 0.000 1.096 17 A CA 1.180 53.250 52.037 0.054 0.000 0.769 17 A CB -1.141 17.893 19.000 0.057 0.000 1.040 17 A HN 2.846 nan 8.150 nan 0.000 0.505 18 G N 0.871 109.697 108.800 0.044 0.000 2.176 18 G HA2 0.195 4.175 3.960 0.033 0.000 0.253 18 G HA3 0.195 4.175 3.960 0.033 0.000 0.253 18 G C 0.337 175.342 174.900 0.176 0.000 0.979 18 G CA 0.360 45.528 45.100 0.112 0.000 0.641 18 G HN 2.253 nan 8.290 nan 0.000 0.530 19 A N -0.721 122.159 122.820 0.101 0.000 2.386 19 A HA 1.034 5.374 4.320 0.033 0.000 0.311 19 A C -0.034 177.549 177.584 -0.002 0.000 1.068 19 A CA -0.023 52.056 52.037 0.069 0.000 0.743 19 A CB 2.322 21.320 19.000 -0.003 0.000 1.258 19 A HN 1.942 nan 8.150 nan 0.000 0.429 20 V N 0.136 120.036 119.914 -0.023 0.000 3.114 20 V HA 0.832 4.972 4.120 0.033 0.000 0.308 20 V C -0.753 175.290 176.094 -0.084 0.000 1.168 20 V CA -0.797 61.472 62.300 -0.052 0.000 1.015 20 V CB 1.687 33.486 31.823 -0.041 0.000 1.050 20 V HN 1.116 nan 8.190 nan 0.000 0.433 21 I N 2.793 123.315 120.570 -0.080 0.000 2.406 21 I HA 0.577 4.767 4.170 0.033 0.000 0.290 21 I C -1.191 174.891 176.117 -0.057 0.000 0.999 21 I CA -0.958 60.294 61.300 -0.081 0.000 1.124 21 I CB 1.367 39.323 38.000 -0.072 0.000 1.289 21 I HN 0.733 nan 8.210 nan 0.000 0.441 22 L N 8.094 129.278 121.223 -0.065 0.000 2.360 22 L HA 0.501 4.861 4.340 0.033 0.000 0.265 22 L C 0.195 177.102 176.870 0.062 0.000 1.066 22 L CA -0.526 54.304 54.840 -0.015 0.000 0.929 22 L CB 0.410 42.373 42.059 -0.161 0.000 1.306 22 L HN 0.567 nan 8.230 nan 0.000 0.434 23 R N 2.581 123.112 120.500 0.052 0.000 2.489 23 R HA 0.170 4.530 4.340 0.033 0.000 0.287 23 R C 0.457 176.808 176.300 0.084 0.000 1.053 23 R CA -0.133 55.998 56.100 0.051 0.000 1.036 23 R CB 0.283 30.598 30.300 0.024 0.000 0.966 23 R HN 0.484 nan 8.270 nan 0.000 0.432 24 R N 1.024 121.578 120.500 0.090 0.000 3.953 24 R HA -0.282 4.078 4.340 0.033 0.000 0.340 24 R C 0.776 177.162 176.300 0.142 0.000 1.195 24 R CA 0.868 57.035 56.100 0.112 0.000 0.929 24 R CB -1.826 28.477 30.300 0.004 0.000 1.402 24 R HN 0.625 nan 8.270 nan 0.000 0.540 25 F N 0.642 120.600 119.950 0.012 0.000 2.161 25 F HA -0.148 4.399 4.527 0.034 0.000 0.300 25 F C 2.089 177.898 175.800 0.014 0.000 1.089 25 F CA 2.015 60.018 58.000 0.005 0.000 1.282 25 F CB 0.094 39.083 39.000 -0.018 0.000 1.010 25 F HN 0.199 nan 8.300 nan 0.000 0.485 26 A N -1.484 121.423 122.820 0.144 0.000 2.423 26 A HA 0.108 4.448 4.320 0.033 0.000 0.246 26 A C 1.499 179.070 177.584 -0.023 0.000 1.278 26 A CA -0.380 51.679 52.037 0.037 0.000 0.903 26 A CB -1.354 17.665 19.000 0.032 0.000 0.997 26 A HN 0.481 nan 8.150 nan 0.000 0.510 27 F N 1.343 121.227 119.950 -0.110 0.000 2.102 27 F HA -0.212 4.334 4.527 0.031 0.000 0.298 27 F C 1.894 177.675 175.800 -0.032 0.000 1.105 27 F CA 2.152 60.097 58.000 -0.093 0.000 1.239 27 F CB 0.045 39.033 39.000 -0.021 0.000 0.991 27 F HN 0.272 nan 8.300 nan 0.000 0.474 28 N N 0.533 119.333 118.700 0.166 0.000 2.244 28 N HA -0.087 4.673 4.740 0.033 0.000 0.183 28 N C 1.698 177.198 175.510 -0.016 0.000 1.016 28 N CA 1.232 54.332 53.050 0.083 0.000 0.866 28 N CB -0.583 37.949 38.487 0.074 0.000 0.980 28 N HN 0.399 nan 8.380 nan 0.000 0.430 29 A N 0.256 123.054 122.820 -0.037 0.000 2.218 29 A HA 0.369 4.709 4.320 0.033 0.000 0.209 29 A C 2.193 179.754 177.584 -0.037 0.000 1.168 29 A CA 0.827 52.848 52.037 -0.026 0.000 0.804 29 A CB -0.243 18.749 19.000 -0.014 0.000 0.834 29 A HN 0.233 nan 8.150 nan 0.000 0.482 30 A N 0.586 123.344 122.820 -0.104 0.000 1.908 30 A HA -0.211 4.129 4.320 0.033 0.000 0.218 30 A C 1.878 179.463 177.584 0.001 0.000 1.181 30 A CA 1.718 53.698 52.037 -0.096 0.000 0.627 30 A CB -0.478 18.384 19.000 -0.229 0.000 0.818 30 A HN 0.613 nan 8.150 nan 0.000 0.445 31 E N -1.197 119.003 120.200 -0.002 0.000 2.077 31 E HA -0.263 4.107 4.350 0.033 0.000 0.193 31 E C 2.273 178.897 176.600 0.040 0.000 0.989 31 E CA 1.465 57.882 56.400 0.027 0.000 0.800 31 E CB -0.129 29.579 29.700 0.013 0.000 0.746 31 E HN 0.669 nan 8.360 nan 0.000 0.452 32 Q N 0.994 120.818 119.800 0.040 0.000 2.123 32 Q HA -0.075 4.284 4.340 0.033 0.000 0.199 32 Q C 2.014 178.077 176.000 0.105 0.000 0.966 32 Q CA 1.069 56.909 55.803 0.062 0.000 0.845 32 Q CB -0.159 28.614 28.738 0.058 0.000 0.907 32 Q HN 0.272 nan 8.270 nan 0.000 0.439 33 L N -0.339 120.950 121.223 0.109 0.000 2.042 33 L HA -0.181 4.179 4.340 0.033 0.000 0.210 33 L C 2.258 179.230 176.870 0.169 0.000 1.076 33 L CA 1.139 56.090 54.840 0.186 0.000 0.749 33 L CB -0.452 41.626 42.059 0.031 0.000 0.893 33 L HN 0.274 nan 8.230 nan 0.000 0.432 34 I N -0.796 119.815 120.570 0.068 0.000 2.315 34 I HA -0.247 3.943 4.170 0.033 0.000 0.248 34 I C 2.734 178.868 176.117 0.029 0.000 1.117 34 I CA 1.045 62.351 61.300 0.010 0.000 1.404 34 I CB -0.288 37.737 38.000 0.041 0.000 1.071 34 I HN 0.177 nan 8.210 nan 0.000 0.419 35 R N 0.602 121.135 120.500 0.054 0.000 2.096 35 R HA -0.168 4.192 4.340 0.033 0.000 0.235 35 R C 1.774 178.096 176.300 0.036 0.000 1.127 35 R CA 1.502 57.628 56.100 0.043 0.000 0.968 35 R CB -0.306 30.019 30.300 0.041 0.000 0.861 35 R HN 0.370 nan 8.270 nan 0.000 0.440 36 D N 0.489 120.930 120.400 0.068 0.000 2.183 36 D HA -0.074 4.586 4.640 0.033 0.000 0.203 36 D C 1.888 178.180 176.300 -0.014 0.000 0.969 36 D CA 0.832 54.832 54.000 0.000 0.000 0.842 36 D CB -0.018 40.769 40.800 -0.021 0.000 0.957 36 D HN 0.219 nan 8.370 nan 0.000 0.484 37 I N 1.355 121.998 120.570 0.120 0.000 2.163 37 I HA -0.278 3.912 4.170 0.033 0.000 0.243 37 I C 1.990 178.109 176.117 0.004 0.000 1.085 37 I CA 0.835 62.181 61.300 0.076 0.000 1.347 37 I CB -0.180 37.752 38.000 -0.112 0.000 1.044 37 I HN -0.047 nan 8.210 nan 0.000 0.408 38 N N 0.605 119.311 118.700 0.011 0.000 2.166 38 N HA -0.226 4.534 4.740 0.033 0.000 0.186 38 N C 1.521 177.038 175.510 0.012 0.000 1.019 38 N CA 1.609 54.684 53.050 0.043 0.000 0.856 38 N CB -0.510 38.008 38.487 0.050 0.000 0.993 38 N HN 0.391 nan 8.380 nan 0.000 0.426 39 D N 0.478 120.869 120.400 -0.016 0.000 2.117 39 D HA -0.054 4.606 4.640 0.033 0.000 0.198 39 D C 1.898 178.163 176.300 -0.059 0.000 0.982 39 D CA 0.457 54.436 54.000 -0.036 0.000 0.828 39 D CB 0.095 40.864 40.800 -0.051 0.000 0.967 39 D HN -0.078 nan 8.370 nan 0.000 0.464 40 V N 0.730 120.588 119.914 -0.093 0.000 2.295 40 V HA -0.207 3.933 4.120 0.033 0.000 0.246 40 V C 2.532 178.570 176.094 -0.094 0.000 1.049 40 V CA 1.818 64.056 62.300 -0.103 0.000 1.024 40 V CB -0.899 30.838 31.823 -0.143 0.000 0.648 40 V HN 0.341 nan 8.190 nan 0.000 0.447 41 A N 0.491 123.236 122.820 -0.125 0.000 2.070 41 A HA -0.170 4.170 4.320 0.033 0.000 0.220 41 A C 2.452 180.009 177.584 -0.045 0.000 1.159 41 A CA 1.875 53.817 52.037 -0.159 0.000 0.656 41 A CB -0.590 18.334 19.000 -0.127 0.000 0.800 41 A HN 0.703 nan 8.150 nan 0.000 0.453 42 S N -0.994 114.695 115.700 -0.018 0.000 2.481 42 S HA -0.124 4.366 4.470 0.033 0.000 0.231 42 S C 1.712 176.305 174.600 -0.012 0.000 0.996 42 S CA 1.163 59.363 58.200 0.000 0.000 0.942 42 S CB -0.186 63.016 63.200 0.004 0.000 0.768 42 S HN 0.714 nan 8.310 nan 0.000 0.520 43 Q N 0.515 120.300 119.800 -0.024 0.000 2.387 43 Q HA 0.323 4.683 4.340 0.033 0.000 0.208 43 Q C 0.093 176.075 176.000 -0.031 0.000 0.935 43 Q CA 0.475 56.262 55.803 -0.027 0.000 0.891 43 Q CB 0.346 29.069 28.738 -0.025 0.000 1.007 43 Q HN 0.364 nan 8.270 nan 0.000 0.548 44 S N 2.025 117.716 115.700 -0.015 0.000 2.667 44 S HA 0.384 4.874 4.470 0.033 0.000 0.304 44 S C -2.536 172.051 174.600 -0.021 0.000 1.135 44 S CA -1.120 57.086 58.200 0.010 0.000 1.125 44 S CB 1.336 64.634 63.200 0.163 0.000 0.996 44 S HN -0.023 nan 8.310 nan 0.000 0.474 45 P HA 0.188 nan 4.420 nan 0.000 0.272 45 P C -0.399 176.895 177.300 -0.010 0.000 1.230 45 P CA -0.385 62.709 63.100 -0.010 0.000 0.788 45 P CB 0.320 32.051 31.700 0.052 0.000 0.949 46 F N 1.888 121.900 119.950 0.104 0.000 2.563 46 F HA 0.181 4.714 4.527 0.010 0.000 0.363 46 F C 1.658 177.507 175.800 0.082 0.000 1.123 46 F CA 0.857 58.917 58.000 0.101 0.000 1.307 46 F CB 0.396 39.452 39.000 0.093 0.000 1.115 46 F HN 0.214 nan 8.300 nan 0.000 0.592 47 R N 2.905 123.571 120.500 0.276 0.000 2.668 47 R HA 0.315 4.675 4.340 0.033 0.000 0.272 47 R C -1.923 174.464 176.300 0.145 0.000 1.019 47 R CA -0.992 55.212 56.100 0.174 0.000 0.894 47 R CB 1.028 31.409 30.300 0.135 0.000 1.228 47 R HN 0.699 nan 8.270 nan 0.000 0.460 48 Q N 3.056 122.907 119.800 0.085 0.000 2.377 48 Q HA 0.345 4.705 4.340 0.033 0.000 0.249 48 Q C -0.138 175.891 176.000 0.047 0.000 1.005 48 Q CA -0.135 55.695 55.803 0.045 0.000 0.912 48 Q CB 1.348 30.081 28.738 -0.007 0.000 1.223 48 Q HN 0.442 nan 8.270 nan 0.000 0.459 49 M N 1.356 121.005 119.600 0.082 0.000 2.202 49 M HA 0.290 4.790 4.480 0.033 0.000 0.316 49 M C -0.238 176.082 176.300 0.034 0.000 1.138 49 M CA -0.489 54.860 55.300 0.082 0.000 1.151 49 M CB 0.874 33.564 32.600 0.150 0.000 1.422 49 M HN 0.221 nan 8.290 nan 0.000 0.471 50 V N 0.553 120.473 119.914 0.009 0.000 2.513 50 V HA 0.383 4.523 4.120 0.033 0.000 0.299 50 V C 0.336 176.399 176.094 -0.051 0.000 1.035 50 V CA -0.811 61.480 62.300 -0.014 0.000 0.889 50 V CB 1.504 33.319 31.823 -0.013 0.000 0.988 50 V HN 0.994 nan 8.190 nan 0.000 0.440 51 T N 2.325 116.867 114.554 -0.019 0.000 2.847 51 T HA 0.347 4.717 4.350 0.033 0.000 0.279 51 T C -1.928 172.684 174.700 -0.147 0.000 0.984 51 T CA -1.880 60.142 62.100 -0.131 0.000 0.988 51 T CB 1.475 70.378 68.868 0.060 0.000 1.040 51 T HN 0.421 nan 8.240 nan 0.000 0.528 52 P HA 0.077 nan 4.420 nan 0.000 0.222 52 P C 1.592 178.872 177.300 -0.034 0.000 1.147 52 P CA 0.840 63.848 63.100 -0.154 0.000 0.790 52 P CB -0.321 31.269 31.700 -0.183 0.000 0.780 53 G N -1.230 107.575 108.800 0.009 0.000 2.572 53 G HA2 0.161 4.141 3.960 0.033 0.000 0.216 53 G HA3 0.161 4.141 3.960 0.033 0.000 0.216 53 G C 1.148 176.088 174.900 0.067 0.000 1.133 53 G CA 0.575 45.705 45.100 0.050 0.000 0.791 53 G HN 0.405 nan 8.290 nan 0.000 0.538 54 G N -1.861 106.980 108.800 0.067 0.000 2.144 54 G HA2 -0.269 3.711 3.960 0.033 0.000 0.218 54 G HA3 -0.269 3.711 3.960 0.033 0.000 0.218 54 G C 0.034 175.009 174.900 0.125 0.000 0.988 54 G CA 0.182 45.324 45.100 0.070 0.000 0.659 54 G HN 0.614 nan 8.290 nan 0.000 0.522 55 Y N 2.286 122.589 120.300 0.004 0.000 2.327 55 Y HA 0.603 5.169 4.550 0.027 0.000 0.336 55 Y C 0.549 176.459 175.900 0.016 0.000 1.035 55 Y CA -0.011 58.099 58.100 0.017 0.000 1.165 55 Y CB 1.232 39.711 38.460 0.032 0.000 1.181 55 Y HN 0.057 nan 8.280 nan 0.000 0.494 56 T N 8.220 122.519 114.554 -0.425 0.000 2.749 56 T HA 0.238 4.608 4.350 0.033 0.000 0.295 56 T C 0.150 174.488 174.700 -0.603 0.000 0.936 56 T CA -0.638 61.254 62.100 -0.347 0.000 1.060 56 T CB 0.040 68.775 68.868 -0.222 0.000 0.904 56 T HN 0.499 nan 8.240 nan 0.000 0.500 57 M N 2.976 122.409 119.600 -0.279 0.000 2.248 57 M HA 0.068 4.568 4.480 0.033 0.000 0.345 57 M C 1.767 177.975 176.300 -0.154 0.000 1.243 57 M CA 0.127 55.334 55.300 -0.153 0.000 1.090 57 M CB 0.568 33.180 32.600 0.020 0.000 1.683 57 M HN 0.803 nan 8.290 nan 0.000 0.450 58 S N 1.912 117.553 115.700 -0.099 0.000 2.461 58 S HA 0.061 4.551 4.470 0.033 0.000 0.228 58 S C 0.744 175.279 174.600 -0.108 0.000 1.005 58 S CA -0.181 57.973 58.200 -0.077 0.000 0.942 58 S CB -0.212 62.985 63.200 -0.005 0.000 0.776 58 S HN 0.529 nan 8.310 nan 0.000 0.514 59 V N 2.544 122.363 119.914 -0.159 0.000 2.583 59 V HA 0.626 4.766 4.120 0.033 0.000 0.287 59 V C 0.588 176.577 176.094 -0.176 0.000 1.051 59 V CA -0.391 61.714 62.300 -0.326 0.000 1.010 59 V CB 0.603 32.109 31.823 -0.528 0.000 0.988 59 V HN 0.584 nan 8.190 nan 0.000 0.478 60 A N 6.883 129.609 122.820 -0.157 0.000 2.310 60 A HA 0.888 5.228 4.320 0.033 0.000 0.299 60 A C -0.353 177.343 177.584 0.186 0.000 1.147 60 A CA -0.510 51.540 52.037 0.023 0.000 0.818 60 A CB 0.650 19.656 19.000 0.010 0.000 1.096 60 A HN 0.832 nan 8.150 nan 0.000 0.495 61 M N 0.837 120.625 119.600 0.314 0.000 2.619 61 M HA 0.603 5.103 4.480 0.033 0.000 0.297 61 M C -0.209 176.222 176.300 0.219 0.000 1.229 61 M CA -0.339 55.145 55.300 0.306 0.000 0.860 61 M CB 2.775 35.460 32.600 0.142 0.000 1.741 61 M HN 0.780 nan 8.290 nan 0.000 0.462 62 T N 0.112 114.675 114.554 0.016 0.000 2.731 62 T HA 0.591 4.961 4.350 0.033 0.000 0.300 62 T C -1.878 172.688 174.700 -0.224 0.000 1.283 62 T CA -0.733 61.298 62.100 -0.115 0.000 1.005 62 T CB 1.749 70.412 68.868 -0.341 0.000 1.420 62 T HN 0.778 nan 8.240 nan 0.000 0.503 63 N N -0.388 118.105 118.700 -0.346 0.000 2.525 63 N HA 0.679 5.439 4.740 0.033 0.000 0.270 63 N C -1.216 174.172 175.510 -0.203 0.000 1.321 63 N CA -0.453 52.294 53.050 -0.505 0.000 0.797 63 N CB 1.992 39.711 38.487 -1.280 0.000 1.529 63 N HN 0.976 nan 8.380 nan 0.000 0.491 64 C N -1.685 117.527 119.300 -0.147 0.000 3.236 64 C HA 0.996 5.475 4.460 0.033 0.000 0.312 64 C C 0.596 175.588 174.990 0.003 0.000 1.374 64 C CA -0.178 58.835 59.018 -0.009 0.000 1.455 64 C CB 0.847 28.556 27.740 -0.052 0.000 1.834 64 C HN 1.029 nan 8.230 nan 0.000 0.460 65 G N 0.246 109.090 108.800 0.072 0.000 2.566 65 G HA2 0.054 4.034 3.960 0.033 0.000 0.599 65 G HA3 0.054 4.034 3.960 0.033 0.000 0.599 65 G C -0.112 174.880 174.900 0.154 0.000 1.292 65 G CA 0.864 46.027 45.100 0.104 0.000 0.922 65 G HN 1.827 nan 8.290 nan 0.000 0.514 66 H N -0.442 118.675 119.070 0.078 0.000 2.389 66 H HA 0.315 4.891 4.556 0.033 0.000 0.299 66 H C 1.261 176.690 175.328 0.167 0.000 1.081 66 H CA 2.026 58.138 56.048 0.107 0.000 1.345 66 H CB -0.054 29.744 29.762 0.060 0.000 1.393 66 H HN 0.421 nan 8.280 nan 0.000 0.520 67 L N 0.283 121.482 121.223 -0.039 0.000 2.365 67 L HA 0.518 4.878 4.340 0.033 0.000 0.273 67 L C 0.226 177.047 176.870 -0.081 0.000 1.000 67 L CA -0.709 54.114 54.840 -0.029 0.000 0.819 67 L CB 2.378 44.441 42.059 0.007 0.000 1.284 67 L HN 0.217 nan 8.230 nan 0.000 0.418 68 G N 0.825 109.503 108.800 -0.203 0.000 2.461 68 G HA2 0.348 4.328 3.960 0.033 0.000 0.323 68 G HA3 0.348 4.328 3.960 0.033 0.000 0.323 68 G C -1.906 172.938 174.900 -0.093 0.000 1.229 68 G CA -0.434 44.254 45.100 -0.688 0.000 0.941 68 G HN 0.627 nan 8.290 nan 0.000 0.477 69 W N 3.393 124.526 121.300 -0.278 0.000 2.304 69 W HA 0.507 5.254 4.660 0.145 0.000 0.313 69 W C 0.529 176.919 176.519 -0.214 0.000 1.323 69 W CA 0.153 57.272 57.345 -0.377 0.000 1.223 69 W CB 1.073 30.370 29.460 -0.272 0.000 1.237 69 W HN 0.672 nan 8.180 nan 0.000 0.535 70 T N 2.545 116.769 114.554 -0.549 0.000 2.883 70 T HA 0.651 5.021 4.350 0.033 0.000 0.301 70 T C -0.834 173.382 174.700 -0.806 0.000 1.158 70 T CA -0.859 61.039 62.100 -0.336 0.000 1.007 70 T CB 1.815 70.690 68.868 0.012 0.000 1.186 70 T HN 0.418 nan 8.240 nan 0.000 0.499 71 T N 0.533 114.774 114.554 -0.522 0.000 2.903 71 T HA 0.753 5.123 4.350 0.033 0.000 0.299 71 T C -1.500 172.975 174.700 -0.375 0.000 1.093 71 T CA -0.500 61.174 62.100 -0.709 0.000 1.002 71 T CB 1.141 69.538 68.868 -0.784 0.000 1.127 71 T HN 1.175 nan 8.240 nan 0.000 0.488 72 H N 0.443 119.315 119.070 -0.331 0.000 2.947 72 H HA 0.585 5.162 4.556 0.035 0.000 0.290 72 H C 0.752 175.967 175.328 -0.189 0.000 1.430 72 H CA -1.041 54.894 56.048 -0.189 0.000 1.189 72 H CB 0.628 30.310 29.762 -0.134 0.000 1.875 72 H HN 0.424 nan 8.280 nan 0.000 0.568 73 R N -0.719 119.834 120.500 0.088 0.000 2.285 73 R HA -0.065 4.295 4.340 0.033 0.000 0.213 73 R C 0.433 176.756 176.300 0.037 0.000 1.068 73 R CA 1.326 57.440 56.100 0.023 0.000 1.004 73 R CB -0.024 30.294 30.300 0.029 0.000 0.873 73 R HN 0.573 nan 8.270 nan 0.000 0.467 74 Q N -1.163 118.757 119.800 0.200 0.000 2.319 74 Q HA 0.263 4.623 4.340 0.033 0.000 0.209 74 Q C 0.312 176.287 176.000 -0.042 0.000 0.884 74 Q CA 0.344 56.220 55.803 0.121 0.000 0.938 74 Q CB 1.970 30.828 28.738 0.201 0.000 1.098 74 Q HN 0.344 nan 8.270 nan 0.000 0.517 75 G N -1.388 107.131 108.800 -0.468 0.000 2.343 75 G HA2 0.175 4.155 3.960 0.033 0.000 0.289 75 G HA3 0.175 4.155 3.960 0.033 0.000 0.289 75 G C -1.937 172.390 174.900 -0.955 0.000 1.295 75 G CA -1.037 43.756 45.100 -0.511 0.000 0.869 75 G HN -0.046 nan 8.290 nan 0.000 0.522 76 Y N -0.967 119.050 120.300 -0.471 0.000 2.457 76 Y HA 0.840 5.408 4.550 0.030 0.000 0.333 76 Y C 0.172 175.813 175.900 -0.432 0.000 1.119 76 Y CA -0.756 57.003 58.100 -0.568 0.000 1.143 76 Y CB 2.193 40.347 38.460 -0.509 0.000 1.230 76 Y HN 0.637 nan 8.280 nan 0.000 0.469 77 L N 1.983 122.990 121.223 -0.359 0.000 2.565 77 L HA 0.445 4.805 4.340 0.033 0.000 0.261 77 L C -2.237 174.479 176.870 -0.257 0.000 0.932 77 L CA -0.875 53.856 54.840 -0.183 0.000 0.878 77 L CB 1.192 43.252 42.059 0.002 0.000 1.333 77 L HN 0.546 nan 8.230 nan 0.000 0.409 78 Y N 3.090 123.362 120.300 -0.046 0.000 2.350 78 Y HA 0.626 5.182 4.550 0.010 0.000 0.340 78 Y C 0.581 176.511 175.900 0.050 0.000 1.006 78 Y CA 0.466 58.566 58.100 -0.001 0.000 1.166 78 Y CB 1.719 40.192 38.460 0.021 0.000 1.168 78 Y HN 0.677 nan 8.280 nan 0.000 0.502 79 S N 4.873 120.733 115.700 0.267 0.000 2.542 79 S HA 0.422 4.912 4.470 0.033 0.000 0.293 79 S C -2.079 172.703 174.600 0.304 0.000 1.089 79 S CA -1.966 56.377 58.200 0.239 0.000 0.961 79 S CB 1.581 64.914 63.200 0.223 0.000 1.062 79 S HN 0.434 nan 8.310 nan 0.000 0.483 80 P HA 0.187 nan 4.420 nan 0.000 0.236 80 P C -0.153 177.157 177.300 0.017 0.000 1.177 80 P CA 0.347 63.450 63.100 0.005 0.000 0.773 80 P CB 0.091 31.710 31.700 -0.136 0.000 0.878 81 I N 0.914 121.442 120.570 -0.069 0.000 2.441 81 I HA 0.245 4.435 4.170 0.033 0.000 0.295 81 I C 0.203 175.935 176.117 -0.642 0.000 0.994 81 I CA -1.282 59.814 61.300 -0.340 0.000 1.144 81 I CB 1.505 39.394 38.000 -0.185 0.000 1.314 81 I HN -0.181 nan 8.210 nan 0.000 0.445 82 D N 9.059 128.731 120.400 -1.213 0.000 2.339 82 D HA 0.140 4.800 4.640 0.033 0.000 0.256 82 D C -1.504 174.468 176.300 -0.547 0.000 1.214 82 D CA -1.883 51.262 54.000 -1.425 0.000 0.877 82 D CB 1.550 41.406 40.800 -1.573 0.000 1.111 82 D HN 0.244 nan 8.370 nan 0.000 0.478 83 P HA -0.155 nan 4.420 nan 0.000 0.222 83 P C 1.028 178.249 177.300 -0.132 0.000 1.147 83 P CA 0.992 64.002 63.100 -0.149 0.000 0.790 83 P CB 0.484 32.150 31.700 -0.057 0.000 0.780 84 Q N -0.478 119.240 119.800 -0.137 0.000 2.187 84 Q HA -0.038 4.322 4.340 0.033 0.000 0.199 84 Q C 2.005 177.936 176.000 -0.114 0.000 0.957 84 Q CA 1.987 57.734 55.803 -0.093 0.000 0.857 84 Q CB -0.212 28.499 28.738 -0.046 0.000 0.929 84 Q HN 0.387 nan 8.270 nan 0.000 0.453 85 T N -3.979 110.469 114.554 -0.177 0.000 3.014 85 T HA 0.107 4.477 4.350 0.033 0.000 0.250 85 T C 0.352 174.956 174.700 -0.160 0.000 1.060 85 T CA 0.412 62.418 62.100 -0.158 0.000 1.040 85 T CB 0.060 68.818 68.868 -0.183 0.000 0.971 85 T HN 0.313 nan 8.240 nan 0.000 0.497 86 N N 0.568 119.152 118.700 -0.195 0.000 2.741 86 N HA -0.150 4.610 4.740 0.033 0.000 0.251 86 N C -0.665 174.743 175.510 -0.171 0.000 1.112 86 N CA 0.956 53.905 53.050 -0.169 0.000 0.750 86 N CB -1.129 37.290 38.487 -0.113 0.000 1.119 86 N HN 0.583 nan 8.380 nan 0.000 0.561 87 K N -0.470 119.796 120.400 -0.223 0.000 2.350 87 K HA 0.552 4.892 4.320 0.033 0.000 0.241 87 K C -2.695 173.739 176.600 -0.276 0.000 0.994 87 K CA -2.138 54.033 56.287 -0.192 0.000 0.839 87 K CB 1.530 33.941 32.500 -0.149 0.000 1.244 87 K HN -0.234 nan 8.250 nan 0.000 0.443 88 P HA -0.037 nan 4.420 nan 0.000 0.269 88 P C -0.955 176.236 177.300 -0.181 0.000 1.215 88 P CA -0.088 62.909 63.100 -0.172 0.000 0.780 88 P CB 0.293 31.976 31.700 -0.029 0.000 0.898 89 W N 2.739 124.022 121.300 -0.029 0.000 2.148 89 W HA 0.167 4.869 4.660 0.070 0.000 0.347 89 W C -1.685 174.814 176.519 -0.034 0.000 1.288 89 W CA -1.190 56.135 57.345 -0.032 0.000 1.252 89 W CB -1.341 28.106 29.460 -0.022 0.000 1.156 89 W HN 0.355 nan 8.180 nan 0.000 0.580 90 P HA 0.077 nan 4.420 nan 0.000 0.268 90 P C -0.356 176.984 177.300 0.066 0.000 1.208 90 P CA -0.062 63.081 63.100 0.073 0.000 0.777 90 P CB 0.388 32.099 31.700 0.017 0.000 0.875 91 A N 3.357 126.190 122.820 0.021 0.000 2.466 91 A HA 0.142 4.482 4.320 0.033 0.000 0.238 91 A C 0.474 178.035 177.584 -0.039 0.000 1.074 91 A CA -0.183 51.860 52.037 0.009 0.000 0.774 91 A CB -0.425 18.566 19.000 -0.014 0.000 1.015 91 A HN 0.635 nan 8.150 nan 0.000 0.498 92 M N 2.661 122.254 119.600 -0.013 0.000 2.246 92 M HA 0.191 4.691 4.480 0.033 0.000 0.350 92 M C -2.118 174.128 176.300 -0.089 0.000 1.406 92 M CA -1.448 53.839 55.300 -0.020 0.000 1.089 92 M CB 0.271 32.950 32.600 0.131 0.000 1.782 92 M HN 0.359 nan 8.290 nan 0.000 0.457 93 P HA -0.002 nan 4.420 nan 0.000 0.269 93 P C -0.031 177.269 177.300 -0.000 0.000 1.209 93 P CA -0.189 62.775 63.100 -0.227 0.000 0.776 93 P CB 0.514 31.899 31.700 -0.526 0.000 0.876 94 Q N 1.245 121.056 119.800 0.018 0.000 2.124 94 Q HA -0.138 4.222 4.340 0.033 0.000 0.202 94 Q C 1.978 178.074 176.000 0.161 0.000 0.977 94 Q CA 2.157 58.010 55.803 0.085 0.000 0.850 94 Q CB -0.899 27.863 28.738 0.040 0.000 0.901 94 Q HN 0.669 nan 8.270 nan 0.000 0.429 95 S N 0.108 115.908 115.700 0.167 0.000 2.370 95 S HA -0.137 4.353 4.470 0.033 0.000 0.226 95 S C 1.872 176.677 174.600 0.342 0.000 1.033 95 S CA 0.961 59.293 58.200 0.221 0.000 1.011 95 S CB -0.519 62.819 63.200 0.231 0.000 0.852 95 S HN 0.153 nan 8.310 nan 0.000 0.457 96 F N 1.938 121.975 119.950 0.144 0.000 2.075 96 F HA 0.061 4.620 4.527 0.052 0.000 0.297 96 F C 2.680 178.525 175.800 0.074 0.000 1.113 96 F CA 1.081 59.237 58.000 0.260 0.000 1.218 96 F CB -1.516 37.722 39.000 0.396 0.000 0.984 96 F HN 0.331 nan 8.300 nan 0.000 0.472 97 H N 0.027 119.226 119.070 0.216 0.000 2.319 97 H HA -0.120 4.456 4.556 0.033 0.000 0.299 97 H C 2.041 177.327 175.328 -0.070 0.000 1.092 97 H CA 2.326 58.379 56.048 0.008 0.000 1.302 97 H CB -0.372 29.407 29.762 0.028 0.000 1.373 97 H HN 0.241 nan 8.280 nan 0.000 0.497 98 N N -0.157 118.574 118.700 0.052 0.000 2.142 98 N HA -0.135 4.625 4.740 0.033 0.000 0.186 98 N C 1.970 177.448 175.510 -0.054 0.000 1.023 98 N CA 0.733 53.778 53.050 -0.009 0.000 0.852 98 N CB 0.019 38.540 38.487 0.057 0.000 0.998 98 N HN 0.264 nan 8.380 nan 0.000 0.424 99 L N 1.605 122.810 121.223 -0.030 0.000 2.046 99 L HA -0.163 4.197 4.340 0.033 0.000 0.208 99 L C 2.633 179.432 176.870 -0.117 0.000 1.077 99 L CA 1.567 56.402 54.840 -0.008 0.000 0.747 99 L CB -1.227 40.843 42.059 0.018 0.000 0.896 99 L HN 0.300 nan 8.230 nan 0.000 0.432 100 C N 0.502 119.546 119.300 -0.425 0.000 2.413 100 C HA -0.216 4.264 4.460 0.033 0.000 0.276 100 C C 2.809 177.604 174.990 -0.326 0.000 1.236 100 C CA 1.300 59.934 59.018 -0.641 0.000 1.735 100 C CB -0.750 26.161 27.740 -1.381 0.000 2.031 100 C HN 0.619 nan 8.230 nan 0.000 0.474 101 Q N -0.412 119.191 119.800 -0.327 0.000 2.124 101 Q HA -0.150 4.210 4.340 0.033 0.000 0.202 101 Q C 2.502 178.468 176.000 -0.056 0.000 0.977 101 Q CA 1.401 57.090 55.803 -0.189 0.000 0.850 101 Q CB -0.209 28.376 28.738 -0.254 0.000 0.901 101 Q HN 0.686 nan 8.270 nan 0.000 0.429 102 R N 0.124 120.623 120.500 -0.000 0.000 2.075 102 R HA -0.075 4.285 4.340 0.033 0.000 0.232 102 R C 2.294 178.655 176.300 0.102 0.000 1.126 102 R CA 1.082 57.261 56.100 0.131 0.000 0.963 102 R CB -0.319 30.129 30.300 0.246 0.000 0.858 102 R HN 0.183 nan 8.270 nan 0.000 0.435 103 A N 1.380 124.163 122.820 -0.061 0.000 1.877 103 A HA -0.120 4.220 4.320 0.033 0.000 0.216 103 A C 2.389 179.799 177.584 -0.290 0.000 1.186 103 A CA 1.724 53.441 52.037 -0.533 0.000 0.620 103 A CB -0.658 18.050 19.000 -0.486 0.000 0.822 103 A HN 0.391 nan 8.150 nan 0.000 0.443 104 A N -1.080 121.667 122.820 -0.120 0.000 1.902 104 A HA -0.099 4.241 4.320 0.033 0.000 0.217 104 A C 2.310 179.905 177.584 0.018 0.000 1.181 104 A CA 2.353 54.377 52.037 -0.022 0.000 0.623 104 A CB -1.296 17.778 19.000 0.124 0.000 0.818 104 A HN 0.434 nan 8.150 nan 0.000 0.443 105 T N 0.260 114.816 114.554 0.003 0.000 2.708 105 T HA -0.022 4.348 4.350 0.033 0.000 0.266 105 T C 2.201 176.887 174.700 -0.025 0.000 1.037 105 T CA 1.575 63.678 62.100 0.004 0.000 1.146 105 T CB -0.448 68.431 68.868 0.019 0.000 0.865 105 T HN 0.602 nan 8.240 nan 0.000 0.435 106 A N 1.158 123.953 122.820 -0.042 0.000 2.019 106 A HA 0.211 4.551 4.320 0.033 0.000 0.219 106 A C 2.313 179.844 177.584 -0.089 0.000 1.164 106 A CA 1.586 53.591 52.037 -0.053 0.000 0.644 106 A CB -0.657 18.300 19.000 -0.071 0.000 0.805 106 A HN 0.503 nan 8.150 nan 0.000 0.449 107 A N -1.807 120.954 122.820 -0.098 0.000 2.307 107 A HA 0.444 4.784 4.320 0.033 0.000 0.218 107 A C 1.558 179.064 177.584 -0.130 0.000 1.228 107 A CA 0.999 53.001 52.037 -0.059 0.000 0.857 107 A CB -0.877 18.135 19.000 0.020 0.000 0.897 107 A HN 1.861 nan 8.150 nan 0.000 0.495 108 G N -1.804 106.896 108.800 -0.167 0.000 2.149 108 G HA2 -0.274 3.706 3.960 0.033 0.000 0.235 108 G HA3 -0.274 3.706 3.960 0.033 0.000 0.235 108 G C -0.203 174.376 174.900 -0.536 0.000 1.018 108 G CA 0.336 45.245 45.100 -0.318 0.000 0.728 108 G HN 0.532 nan 8.290 nan 0.000 0.508 109 Y N -0.217 120.027 120.300 -0.093 0.000 2.658 109 Y HA 0.351 4.929 4.550 0.047 0.000 0.362 109 Y C -0.861 175.017 175.900 -0.037 0.000 1.017 109 Y CA -1.524 56.518 58.100 -0.096 0.000 1.134 109 Y CB 1.458 39.798 38.460 -0.200 0.000 1.144 109 Y HN 0.142 nan 8.280 nan 0.000 0.655 110 P HA -0.137 nan 4.420 nan 0.000 0.222 110 P C 0.123 177.470 177.300 0.078 0.000 1.147 110 P CA 1.482 64.611 63.100 0.048 0.000 0.790 110 P CB 0.572 32.276 31.700 0.006 0.000 0.780 111 D N -1.147 119.316 120.400 0.105 0.000 2.368 111 D HA 0.057 4.717 4.640 0.033 0.000 0.218 111 D C 0.261 176.660 176.300 0.166 0.000 1.112 111 D CA -0.440 53.622 54.000 0.103 0.000 0.834 111 D CB -0.499 40.346 40.800 0.075 0.000 0.953 111 D HN 0.098 nan 8.370 nan 0.000 0.505 112 F N 2.488 122.433 119.950 -0.008 0.000 2.571 112 F HA 0.040 4.574 4.527 0.011 0.000 0.384 112 F C 0.428 176.195 175.800 -0.054 0.000 1.058 112 F CA 0.022 57.997 58.000 -0.042 0.000 1.200 112 F CB 0.328 39.282 39.000 -0.077 0.000 1.077 112 F HN -0.192 nan 8.300 nan 0.000 0.558 113 Q N 8.502 128.141 119.800 -0.268 0.000 2.798 113 Q HA 0.263 4.623 4.340 0.033 0.000 0.250 113 Q C -2.349 173.371 176.000 -0.466 0.000 1.006 113 Q CA -2.002 53.617 55.803 -0.306 0.000 0.759 113 Q CB 1.350 30.039 28.738 -0.082 0.000 1.201 113 Q HN 0.435 nan 8.270 nan 0.000 0.486 114 P HA 0.000 nan 4.420 nan 0.000 0.269 114 P C -0.430 176.796 177.300 -0.125 0.000 1.209 114 P CA 0.127 62.906 63.100 -0.535 0.000 0.776 114 P CB 0.949 32.346 31.700 -0.506 0.000 0.876 115 D N -0.226 120.156 120.400 -0.031 0.000 2.540 115 D HA 0.428 5.088 4.640 0.033 0.000 0.229 115 D C -0.266 176.076 176.300 0.071 0.000 1.250 115 D CA -0.540 53.489 54.000 0.049 0.000 0.817 115 D CB 0.235 41.072 40.800 0.061 0.000 1.060 115 D HN 0.418 nan 8.370 nan 0.000 0.508 116 A N -0.395 122.462 122.820 0.061 0.000 2.540 116 A HA 0.605 4.945 4.320 0.033 0.000 0.297 116 A C -1.550 176.058 177.584 0.039 0.000 1.056 116 A CA -0.819 51.240 52.037 0.038 0.000 0.700 116 A CB 1.434 20.437 19.000 0.005 0.000 1.280 116 A HN 0.337 nan 8.150 nan 0.000 0.398 117 C N 3.864 123.135 119.300 -0.049 0.000 2.442 117 C HA 0.685 5.165 4.460 0.033 0.000 0.335 117 C C -0.998 173.870 174.990 -0.203 0.000 1.134 117 C CA -0.579 58.305 59.018 -0.223 0.000 1.344 117 C CB -0.188 27.390 27.740 -0.270 0.000 1.956 117 C HN 1.174 nan 8.230 nan 0.000 0.438 118 L N 7.574 128.677 121.223 -0.201 0.000 2.305 118 L HA 0.662 5.021 4.340 0.033 0.000 0.281 118 L C -0.429 176.355 176.870 -0.144 0.000 1.085 118 L CA 0.202 54.942 54.840 -0.167 0.000 0.813 118 L CB 0.701 42.662 42.059 -0.163 0.000 1.157 118 L HN 0.632 nan 8.230 nan 0.000 0.436 119 I N 5.600 126.136 120.570 -0.057 0.000 2.330 119 I HA 0.346 4.536 4.170 0.033 0.000 0.289 119 I C -0.426 175.834 176.117 0.237 0.000 1.001 119 I CA -0.495 60.857 61.300 0.086 0.000 1.193 119 I CB 0.810 38.891 38.000 0.135 0.000 1.345 119 I HN 0.595 nan 8.210 nan 0.000 0.461 120 N N 6.532 125.359 118.700 0.213 0.000 2.399 120 N HA 0.414 5.174 4.740 0.033 0.000 0.295 120 N C -0.753 174.852 175.510 0.159 0.000 1.048 120 N CA -0.569 52.556 53.050 0.124 0.000 0.886 120 N CB 2.561 41.077 38.487 0.048 0.000 1.185 120 N HN 0.522 nan 8.380 nan 0.000 0.487 121 R N 2.413 122.847 120.500 -0.109 0.000 2.439 121 R HA 0.310 4.670 4.340 0.033 0.000 0.310 121 R C -1.356 174.729 176.300 -0.358 0.000 0.955 121 R CA -0.507 55.407 56.100 -0.310 0.000 0.853 121 R CB 0.553 30.364 30.300 -0.816 0.000 1.171 121 R HN 0.450 nan 8.270 nan 0.000 0.449 122 Y N 2.596 122.751 120.300 -0.241 0.000 2.342 122 Y HA 0.454 4.988 4.550 -0.026 0.000 0.338 122 Y C 0.543 176.332 175.900 -0.185 0.000 0.965 122 Y CA -0.487 57.517 58.100 -0.159 0.000 1.159 122 Y CB 1.874 40.276 38.460 -0.097 0.000 1.157 122 Y HN 0.657 nan 8.280 nan 0.000 0.486 123 A N 5.244 128.046 122.820 -0.030 0.000 2.257 123 A HA 0.649 4.989 4.320 0.033 0.000 0.289 123 A C -2.589 175.006 177.584 0.018 0.000 1.095 123 A CA -1.954 50.059 52.037 -0.040 0.000 0.836 123 A CB 0.067 19.035 19.000 -0.053 0.000 1.111 123 A HN 0.488 nan 8.150 nan 0.000 0.497 124 P HA 0.222 nan 4.420 nan 0.000 0.264 124 P C 1.007 178.328 177.300 0.036 0.000 1.183 124 P CA 2.162 65.277 63.100 0.025 0.000 0.763 124 P CB 0.561 32.272 31.700 0.019 0.000 0.807 125 G N 1.716 110.547 108.800 0.050 0.000 2.253 125 G HA2 -0.244 3.736 3.960 0.033 0.000 0.251 125 G HA3 -0.244 3.736 3.960 0.033 0.000 0.251 125 G C 0.503 175.453 174.900 0.084 0.000 0.998 125 G CA 0.073 45.208 45.100 0.057 0.000 0.621 125 G HN 0.857 nan 8.290 nan 0.000 0.524 126 A N 0.401 123.284 122.820 0.105 0.000 2.386 126 A HA 0.661 5.001 4.320 0.033 0.000 0.248 126 A C 0.513 178.252 177.584 0.258 0.000 1.082 126 A CA 1.262 53.382 52.037 0.138 0.000 0.789 126 A CB 0.358 19.411 19.000 0.088 0.000 1.025 126 A HN 1.480 nan 8.150 nan 0.000 0.490 127 K N -0.005 120.540 120.400 0.241 0.000 2.522 127 K HA 0.760 5.100 4.320 0.033 0.000 0.275 127 K C -1.918 174.861 176.600 0.299 0.000 1.006 127 K CA -0.881 55.582 56.287 0.294 0.000 0.890 127 K CB 1.394 34.007 32.500 0.188 0.000 1.475 127 K HN 0.477 nan 8.250 nan 0.000 0.441 128 L N 1.538 122.956 121.223 0.326 0.000 2.415 128 L HA 0.363 4.723 4.340 0.033 0.000 0.268 128 L C -1.079 175.924 176.870 0.222 0.000 0.984 128 L CA -0.000 54.994 54.840 0.257 0.000 0.853 128 L CB 1.773 44.030 42.059 0.330 0.000 1.215 128 L HN 0.800 nan 8.230 nan 0.000 0.419 129 S N 3.757 119.552 115.700 0.158 0.000 2.563 129 S HA 0.177 4.667 4.470 0.033 0.000 0.284 129 S C 0.077 174.788 174.600 0.185 0.000 1.331 129 S CA -0.347 57.923 58.200 0.116 0.000 1.047 129 S CB 0.319 63.537 63.200 0.029 0.000 0.859 129 S HN 0.605 nan 8.310 nan 0.000 0.514 130 L N 5.226 126.505 121.223 0.094 0.000 2.640 130 L HA 0.037 4.397 4.340 0.033 0.000 0.280 130 L C 0.500 177.463 176.870 0.155 0.000 1.229 130 L CA 1.309 56.180 54.840 0.050 0.000 0.919 130 L CB -0.311 41.741 42.059 -0.011 0.000 1.168 130 L HN 0.834 nan 8.230 nan 0.000 0.496 131 H N 2.710 121.734 119.070 -0.076 0.000 2.948 131 H HA 0.465 5.020 4.556 -0.002 0.000 0.315 131 H C -1.555 173.525 175.328 -0.414 0.000 1.360 131 H CA -1.138 54.827 56.048 -0.139 0.000 1.125 131 H CB 0.934 30.618 29.762 -0.130 0.000 1.844 131 H HN 0.603 nan 8.280 nan 0.000 0.529 132 Q N 0.370 119.943 119.800 -0.378 0.000 2.306 132 Q HA 0.295 4.655 4.340 0.033 0.000 0.265 132 Q C -1.244 174.825 176.000 0.114 0.000 1.022 132 Q CA -0.954 54.670 55.803 -0.298 0.000 0.853 132 Q CB 1.958 30.429 28.738 -0.444 0.000 1.327 132 Q HN 0.432 nan 8.270 nan 0.000 0.449 133 D N 2.126 122.712 120.400 0.309 0.000 2.441 133 D HA 0.092 4.752 4.640 0.033 0.000 0.221 133 D C 0.113 176.526 176.300 0.188 0.000 1.156 133 D CA 0.046 54.246 54.000 0.334 0.000 0.896 133 D CB 0.445 41.474 40.800 0.380 0.000 1.028 133 D HN 0.424 nan 8.370 nan 0.000 0.509 134 K N 0.217 120.699 120.400 0.137 0.000 2.564 134 K HA 0.204 4.544 4.320 0.033 0.000 0.201 134 K C -0.276 176.381 176.600 0.095 0.000 1.086 134 K CA -0.349 55.989 56.287 0.085 0.000 1.062 134 K CB 0.673 33.191 32.500 0.030 0.000 0.849 134 K HN -0.134 nan 8.250 nan 0.000 0.529 135 D N 1.719 122.214 120.400 0.158 0.000 2.349 135 D HA 0.025 4.685 4.640 0.033 0.000 0.214 135 D C -0.647 175.806 176.300 0.255 0.000 1.063 135 D CA 0.392 54.507 54.000 0.192 0.000 0.847 135 D CB 0.389 41.303 40.800 0.189 0.000 0.933 135 D HN 0.274 nan 8.370 nan 0.000 0.513 136 E N 1.233 121.546 120.200 0.189 0.000 2.194 136 E HA 0.129 4.499 4.350 0.033 0.000 0.284 136 E C -1.300 175.327 176.600 0.046 0.000 1.035 136 E CA -1.532 54.906 56.400 0.063 0.000 0.836 136 E CB 1.240 30.950 29.700 0.016 0.000 1.070 136 E HN 0.018 nan 8.360 nan 0.000 0.401 137 P HA -0.172 nan 4.420 nan 0.000 0.216 137 P C -0.037 177.277 177.300 0.023 0.000 1.150 137 P CA 1.050 64.170 63.100 0.032 0.000 0.837 137 P CB 0.348 32.066 31.700 0.031 0.000 0.786 138 D N 0.120 120.528 120.400 0.013 0.000 2.456 138 D HA 0.135 4.795 4.640 0.033 0.000 0.219 138 D C 1.126 177.429 176.300 0.005 0.000 1.126 138 D CA -0.304 53.704 54.000 0.013 0.000 0.890 138 D CB -0.033 40.777 40.800 0.017 0.000 1.025 138 D HN -0.021 nan 8.370 nan 0.000 0.511 139 L N 3.097 124.324 121.223 0.005 0.000 2.610 139 L HA 0.078 4.438 4.340 0.033 0.000 0.232 139 L C 2.180 179.036 176.870 -0.024 0.000 1.149 139 L CA 0.185 55.020 54.840 -0.010 0.000 0.872 139 L CB -0.017 42.045 42.059 0.006 0.000 0.992 139 L HN 0.205 nan 8.230 nan 0.000 0.447 140 R N 0.639 121.135 120.500 -0.006 0.000 2.148 140 R HA 0.065 4.425 4.340 0.033 0.000 0.223 140 R C 1.034 177.313 176.300 -0.035 0.000 1.088 140 R CA 0.556 56.658 56.100 0.003 0.000 0.985 140 R CB -0.115 30.201 30.300 0.028 0.000 0.880 140 R HN 0.246 nan 8.270 nan 0.000 0.451 141 A N 2.936 125.718 122.820 -0.064 0.000 2.363 141 A HA 0.319 4.659 4.320 0.033 0.000 0.270 141 A C -2.086 175.233 177.584 -0.441 0.000 1.121 141 A CA -1.552 50.392 52.037 -0.156 0.000 0.800 141 A CB 0.215 19.256 19.000 0.068 0.000 1.052 141 A HN -0.026 nan 8.150 nan 0.000 0.493 142 P HA 0.333 nan 4.420 nan 0.000 0.277 142 P C -0.727 175.971 177.300 -1.005 0.000 1.271 142 P CA -0.301 62.136 63.100 -1.104 0.000 0.795 142 P CB 0.737 31.427 31.700 -1.682 0.000 1.101 143 I N 0.535 120.501 120.570 -1.006 0.000 2.377 143 I HA 0.247 4.437 4.170 0.033 0.000 0.293 143 I C 0.095 175.720 176.117 -0.820 0.000 0.987 143 I CA -0.814 59.916 61.300 -0.950 0.000 1.185 143 I CB 1.271 38.300 38.000 -1.618 0.000 1.341 143 I HN 0.035 nan 8.210 nan 0.000 0.455 144 V N 5.208 124.885 119.914 -0.395 0.000 2.409 144 V HA 0.397 4.537 4.120 0.033 0.000 0.291 144 V C 0.113 176.194 176.094 -0.022 0.000 1.020 144 V CA -0.418 61.772 62.300 -0.183 0.000 0.848 144 V CB 1.766 33.578 31.823 -0.017 0.000 0.990 144 V HN 0.816 nan 8.190 nan 0.000 0.430 145 S N 4.389 120.050 115.700 -0.065 0.000 2.659 145 S HA 0.690 5.180 4.470 0.033 0.000 0.312 145 S C -0.830 173.761 174.600 -0.016 0.000 1.114 145 S CA -0.427 57.764 58.200 -0.015 0.000 1.063 145 S CB 1.260 64.478 63.200 0.029 0.000 0.996 145 S HN 0.454 nan 8.310 nan 0.000 0.478 146 V N 4.465 124.382 119.914 0.005 0.000 2.435 146 V HA 0.541 4.681 4.120 0.033 0.000 0.290 146 V C 0.165 176.230 176.094 -0.048 0.000 1.030 146 V CA -0.612 61.678 62.300 -0.015 0.000 0.881 146 V CB 1.784 33.617 31.823 0.016 0.000 0.983 146 V HN 0.850 nan 8.190 nan 0.000 0.445 147 S N 5.541 121.200 115.700 -0.069 0.000 2.489 147 S HA 0.814 5.304 4.470 0.033 0.000 0.291 147 S C -0.586 173.968 174.600 -0.077 0.000 1.151 147 S CA -0.473 57.685 58.200 -0.071 0.000 1.082 147 S CB 0.903 64.047 63.200 -0.092 0.000 1.019 147 S HN 0.513 nan 8.310 nan 0.000 0.492 148 L N 2.121 123.332 121.223 -0.021 0.000 2.431 148 L HA 0.752 5.112 4.340 0.033 0.000 0.266 148 L C 0.652 177.542 176.870 0.034 0.000 0.978 148 L CA -0.500 54.361 54.840 0.036 0.000 0.822 148 L CB 1.809 43.925 42.059 0.094 0.000 1.310 148 L HN 0.922 nan 8.230 nan 0.000 0.409 149 G N 1.935 110.702 108.800 -0.054 0.000 2.496 149 G HA2 -0.215 3.765 3.960 0.033 0.000 0.243 149 G HA3 -0.215 3.765 3.960 0.033 0.000 0.243 149 G C -0.384 174.272 174.900 -0.407 0.000 1.176 149 G CA -0.572 44.170 45.100 -0.597 0.000 0.940 149 G HN 0.504 nan 8.290 nan 0.000 0.573 150 L N 3.412 124.515 121.223 -0.201 0.000 2.506 150 L HA 0.286 4.646 4.340 0.033 0.000 0.281 150 L C -1.194 175.643 176.870 -0.054 0.000 1.228 150 L CA -1.025 53.776 54.840 -0.065 0.000 0.850 150 L CB 0.217 42.242 42.059 -0.056 0.000 1.110 150 L HN 0.493 nan 8.230 nan 0.000 0.496 151 P HA 0.282 nan 4.420 nan 0.000 0.275 151 P C -1.226 176.050 177.300 -0.040 0.000 1.228 151 P CA -0.340 62.757 63.100 -0.007 0.000 0.786 151 P CB 1.504 33.222 31.700 0.031 0.000 0.927 152 A N 2.881 125.669 122.820 -0.053 0.000 2.515 152 A HA 0.674 5.014 4.320 0.033 0.000 0.296 152 A C -0.647 176.935 177.584 -0.004 0.000 1.094 152 A CA -0.897 51.100 52.037 -0.066 0.000 0.718 152 A CB 1.088 19.980 19.000 -0.180 0.000 1.307 152 A HN 0.444 nan 8.150 nan 0.000 0.408 153 I N 1.613 122.196 120.570 0.022 0.000 2.304 153 I HA 0.253 4.443 4.170 0.033 0.000 0.291 153 I C -0.839 175.363 176.117 0.142 0.000 1.018 153 I CA -0.117 61.225 61.300 0.070 0.000 1.260 153 I CB 0.767 38.795 38.000 0.046 0.000 1.390 153 I HN 0.611 nan 8.210 nan 0.000 0.475 154 F N 6.812 126.755 119.950 -0.012 0.000 2.410 154 F HA 0.342 4.892 4.527 0.037 0.000 0.349 154 F C 0.040 175.863 175.800 0.038 0.000 1.117 154 F CA -0.360 57.648 58.000 0.014 0.000 1.104 154 F CB 0.789 39.788 39.000 -0.003 0.000 1.122 154 F HN 0.411 nan 8.300 nan 0.000 0.483 155 Q N 6.027 125.639 119.800 -0.313 0.000 2.257 155 Q HA 0.360 4.720 4.340 0.033 0.000 0.255 155 Q C -1.641 174.003 176.000 -0.594 0.000 0.920 155 Q CA -0.532 55.078 55.803 -0.321 0.000 0.927 155 Q CB 2.208 30.831 28.738 -0.191 0.000 1.229 155 Q HN 0.650 nan 8.270 nan 0.000 0.433 156 F N 1.332 120.952 119.950 -0.550 0.000 2.579 156 F HA 0.581 5.119 4.527 0.017 0.000 0.325 156 F C -0.047 175.603 175.800 -0.250 0.000 1.162 156 F CA -0.386 57.314 58.000 -0.499 0.000 0.946 156 F CB 1.271 40.004 39.000 -0.445 0.000 1.211 156 F HN 0.593 nan 8.300 nan 0.000 0.447 157 G N 2.456 110.925 108.800 -0.551 0.000 3.410 157 G HA2 0.648 4.628 3.960 0.033 0.000 0.189 157 G HA3 0.648 4.628 3.960 0.033 0.000 0.189 157 G C -0.187 174.299 174.900 -0.689 0.000 1.404 157 G CA -0.092 44.745 45.100 -0.439 0.000 0.898 157 G HN 0.965 nan 8.290 nan 0.000 0.650 158 G N -1.752 106.609 108.800 -0.732 0.000 3.243 158 G HA2 0.435 4.415 3.960 0.033 0.000 0.248 158 G HA3 0.435 4.415 3.960 0.033 0.000 0.248 158 G C 0.415 174.810 174.900 -0.842 0.000 1.267 158 G CA -0.489 43.812 45.100 -1.330 0.000 0.906 158 G HN 0.388 nan 8.290 nan 0.000 0.592 159 L N -0.401 120.449 121.223 -0.622 0.000 2.291 159 L HA 0.173 4.533 4.340 0.033 0.000 0.214 159 L C 0.761 177.694 176.870 0.104 0.000 1.120 159 L CA 0.946 55.749 54.840 -0.063 0.000 0.799 159 L CB -0.185 41.893 42.059 0.032 0.000 0.925 159 L HN 0.268 nan 8.230 nan 0.000 0.446 160 K N -0.510 119.854 120.400 -0.060 0.000 2.138 160 K HA 0.164 4.504 4.320 0.033 0.000 0.263 160 K C 0.663 177.005 176.600 -0.430 0.000 0.965 160 K CA -0.504 55.716 56.287 -0.112 0.000 0.868 160 K CB 1.873 34.286 32.500 -0.146 0.000 1.083 160 K HN -0.127 nan 8.250 nan 0.000 0.443 161 R N 2.118 122.186 120.500 -0.721 0.000 2.127 161 R HA -0.166 4.194 4.340 0.033 0.000 0.238 161 R C 1.188 177.133 176.300 -0.592 0.000 1.134 161 R CA 2.052 57.463 56.100 -1.148 0.000 0.975 161 R CB 0.010 29.838 30.300 -0.785 0.000 0.865 161 R HN 0.686 nan 8.270 nan 0.000 0.447 162 N N 0.066 118.545 118.700 -0.368 0.000 2.336 162 N HA -0.054 4.706 4.740 0.033 0.000 0.189 162 N C -0.757 174.618 175.510 -0.224 0.000 1.113 162 N CA 0.031 52.930 53.050 -0.253 0.000 0.858 162 N CB -0.053 38.328 38.487 -0.177 0.000 0.970 162 N HN 0.045 nan 8.380 nan 0.000 0.471 163 D N 2.382 122.625 120.400 -0.262 0.000 2.400 163 D HA 0.203 4.863 4.640 0.033 0.000 0.238 163 D C -2.090 174.082 176.300 -0.213 0.000 1.157 163 D CA -0.887 52.974 54.000 -0.232 0.000 0.889 163 D CB 0.528 41.154 40.800 -0.290 0.000 1.199 163 D HN 0.156 nan 8.370 nan 0.000 0.436 164 P HA 0.079 nan 4.420 nan 0.000 0.265 164 P C -0.480 176.733 177.300 -0.145 0.000 1.193 164 P CA 0.134 63.154 63.100 -0.133 0.000 0.765 164 P CB 0.522 32.163 31.700 -0.099 0.000 0.823 165 L N 3.137 124.286 121.223 -0.124 0.000 2.322 165 L HA 0.405 4.765 4.340 0.033 0.000 0.279 165 L C 0.753 177.583 176.870 -0.067 0.000 1.036 165 L CA -0.722 54.047 54.840 -0.118 0.000 0.807 165 L CB 1.022 43.006 42.059 -0.125 0.000 1.226 165 L HN 0.225 nan 8.230 nan 0.000 0.433 166 K N 2.760 123.138 120.400 -0.037 0.000 2.143 166 K HA 0.489 4.828 4.320 0.033 0.000 0.272 166 K C -0.626 175.968 176.600 -0.010 0.000 1.001 166 K CA -0.651 55.638 56.287 0.003 0.000 0.915 166 K CB 1.405 33.940 32.500 0.059 0.000 1.047 166 K HN 0.453 nan 8.250 nan 0.000 0.458 167 R N 3.194 123.696 120.500 0.004 0.000 2.320 167 R HA 0.375 4.735 4.340 0.033 0.000 0.319 167 R C -0.967 175.360 176.300 0.045 0.000 0.969 167 R CA -0.470 55.638 56.100 0.013 0.000 0.857 167 R CB 0.653 30.955 30.300 0.004 0.000 1.160 167 R HN 0.370 nan 8.270 nan 0.000 0.491 168 L N 4.090 125.366 121.223 0.090 0.000 2.356 168 L HA 0.424 4.784 4.340 0.033 0.000 0.277 168 L C -0.548 176.385 176.870 0.105 0.000 0.996 168 L CA -1.178 53.721 54.840 0.099 0.000 0.822 168 L CB 1.817 43.956 42.059 0.133 0.000 1.256 168 L HN 0.326 nan 8.230 nan 0.000 0.413 169 L N 4.351 125.612 121.223 0.062 0.000 2.410 169 L HA 0.296 4.656 4.340 0.033 0.000 0.273 169 L C -0.629 176.261 176.870 0.032 0.000 1.152 169 L CA 0.545 55.412 54.840 0.046 0.000 0.855 169 L CB 0.397 42.476 42.059 0.034 0.000 1.129 169 L HN 0.421 nan 8.230 nan 0.000 0.463 170 L N 5.668 126.896 121.223 0.010 0.000 2.313 170 L HA 0.517 4.877 4.340 0.033 0.000 0.283 170 L C -0.061 176.801 176.870 -0.014 0.000 1.013 170 L CA -0.512 54.309 54.840 -0.033 0.000 0.816 170 L CB 1.423 43.413 42.059 -0.115 0.000 1.236 170 L HN 0.650 nan 8.230 nan 0.000 0.419 171 E N 0.832 121.042 120.200 0.016 0.000 2.264 171 E HA 0.245 4.614 4.350 0.033 0.000 0.260 171 E C -0.545 176.111 176.600 0.093 0.000 0.961 171 E CA -0.946 55.495 56.400 0.068 0.000 0.834 171 E CB 1.568 31.330 29.700 0.103 0.000 1.230 171 E HN 0.475 nan 8.360 nan 0.000 0.412 172 H N 0.309 119.399 119.070 0.034 0.000 3.214 172 H HA -0.131 4.446 4.556 0.035 0.000 0.291 172 H C 0.847 176.254 175.328 0.132 0.000 0.926 172 H CA 1.953 58.011 56.048 0.016 0.000 1.409 172 H CB 0.029 29.818 29.762 0.044 0.000 1.406 172 H HN 0.848 nan 8.280 nan 0.000 0.561 173 G N 4.514 113.124 108.800 -0.316 0.000 2.213 173 G HA2 -0.242 3.738 3.960 0.033 0.000 0.236 173 G HA3 -0.242 3.738 3.960 0.033 0.000 0.236 173 G C -0.037 174.866 174.900 0.006 0.000 0.991 173 G CA 0.184 45.191 45.100 -0.155 0.000 0.629 173 G HN 0.651 nan 8.290 nan 0.000 0.517 174 D N 0.359 120.760 120.400 0.002 0.000 2.382 174 D HA 0.511 5.171 4.640 0.033 0.000 0.245 174 D C 0.373 176.661 176.300 -0.020 0.000 1.120 174 D CA 0.273 54.277 54.000 0.007 0.000 0.890 174 D CB 1.834 42.621 40.800 -0.022 0.000 1.201 174 D HN 0.248 nan 8.370 nan 0.000 0.433 175 V N 2.071 121.974 119.914 -0.018 0.000 2.656 175 V HA 0.410 4.550 4.120 0.033 0.000 0.307 175 V C -0.086 175.943 176.094 -0.108 0.000 1.051 175 V CA -0.826 61.437 62.300 -0.062 0.000 0.893 175 V CB 2.184 33.964 31.823 -0.071 0.000 0.999 175 V HN 0.239 nan 8.190 nan 0.000 0.426 176 V N 4.768 124.621 119.914 -0.103 0.000 2.604 176 V HA 0.657 4.797 4.120 0.033 0.000 0.305 176 V C -0.489 175.619 176.094 0.023 0.000 1.043 176 V CA -0.611 61.651 62.300 -0.064 0.000 0.888 176 V CB 2.065 33.812 31.823 -0.127 0.000 0.995 176 V HN 0.611 nan 8.190 nan 0.000 0.429 177 V N 4.071 123.999 119.914 0.024 0.000 2.656 177 V HA 0.677 4.817 4.120 0.033 0.000 0.307 177 V C -0.936 175.241 176.094 0.138 0.000 1.051 177 V CA -0.609 61.662 62.300 -0.049 0.000 0.893 177 V CB 1.766 33.508 31.823 -0.135 0.000 0.999 177 V HN 1.067 nan 8.190 nan 0.000 0.426 178 W N 2.672 123.810 121.300 -0.270 0.000 3.107 178 W HA 0.972 5.625 4.660 -0.011 0.000 0.331 178 W C -0.136 176.179 176.519 -0.340 0.000 1.204 178 W CA -0.418 56.806 57.345 -0.201 0.000 1.184 178 W CB 1.758 31.203 29.460 -0.025 0.000 1.421 178 W HN 0.958 nan 8.180 nan 0.000 0.544 179 G N -0.036 108.754 108.800 -0.017 0.000 2.342 179 G HA2 0.569 4.549 3.960 0.033 0.000 0.297 179 G HA3 0.569 4.549 3.960 0.033 0.000 0.297 179 G C 0.134 175.060 174.900 0.043 0.000 1.313 179 G CA 0.104 45.095 45.100 -0.182 0.000 0.830 179 G HN 2.055 nan 8.290 nan 0.000 0.506 180 G N -0.116 108.717 108.800 0.055 0.000 2.591 180 G HA2 -0.299 3.681 3.960 0.033 0.000 0.298 180 G HA3 -0.299 3.681 3.960 0.033 0.000 0.298 180 G C 1.081 175.973 174.900 -0.013 0.000 1.195 180 G CA 1.213 46.353 45.100 0.067 0.000 0.989 180 G HN 1.128 nan 8.290 nan 0.000 0.551 181 E N 0.864 121.045 120.200 -0.032 0.000 2.209 181 E HA -0.071 4.299 4.350 0.033 0.000 0.196 181 E C 2.587 178.983 176.600 -0.339 0.000 0.993 181 E CA 1.646 57.997 56.400 -0.081 0.000 0.819 181 E CB -0.205 29.482 29.700 -0.023 0.000 0.745 181 E HN 0.601 nan 8.360 nan 0.000 0.477 182 S N 0.121 115.514 115.700 -0.510 0.000 2.557 182 S HA 0.166 4.656 4.470 0.033 0.000 0.223 182 S C 1.416 175.787 174.600 -0.382 0.000 0.969 182 S CA -0.371 57.099 58.200 -1.217 0.000 0.927 182 S CB 0.493 63.184 63.200 -0.848 0.000 0.806 182 S HN -0.017 nan 8.310 nan 0.000 0.489 183 R N 2.096 122.539 120.500 -0.094 0.000 2.117 183 R HA 0.098 4.458 4.340 0.033 0.000 0.243 183 R C 1.292 177.702 176.300 0.183 0.000 1.143 183 R CA 1.578 57.728 56.100 0.083 0.000 0.968 183 R CB -0.920 29.370 30.300 -0.016 0.000 0.863 183 R HN 0.556 nan 8.270 nan 0.000 0.444 184 L N 0.082 121.380 121.223 0.126 0.000 2.741 184 L HA 0.291 4.651 4.340 0.033 0.000 0.237 184 L C -0.060 176.933 176.870 0.206 0.000 1.178 184 L CA -0.639 54.293 54.840 0.153 0.000 0.973 184 L CB -0.073 42.045 42.059 0.098 0.000 1.255 184 L HN 0.025 nan 8.230 nan 0.000 0.498 185 F N -0.510 119.396 119.950 -0.073 0.000 2.506 185 F HA 0.036 4.580 4.527 0.029 0.000 0.351 185 F C 0.654 176.263 175.800 -0.318 0.000 1.136 185 F CA -0.841 56.984 58.000 -0.292 0.000 1.298 185 F CB 0.392 38.998 39.000 -0.657 0.000 1.145 185 F HN -0.087 nan 8.300 nan 0.000 0.593 186 Y N 2.646 122.811 120.300 -0.224 0.000 2.497 186 Y HA 0.104 4.676 4.550 0.036 0.000 0.334 186 Y C 0.716 176.356 175.900 -0.432 0.000 1.199 186 Y CA 0.216 58.127 58.100 -0.316 0.000 1.425 186 Y CB 0.269 38.544 38.460 -0.309 0.000 1.291 186 Y HN 0.403 nan 8.280 nan 0.000 0.562 187 H N -0.058 118.792 119.070 -0.366 0.000 2.967 187 H HA 0.793 5.355 4.556 0.010 0.000 0.318 187 H C -0.815 174.332 175.328 -0.303 0.000 1.375 187 H CA -1.005 54.765 56.048 -0.465 0.000 1.132 187 H CB 1.425 30.880 29.762 -0.511 0.000 1.848 187 H HN 0.808 nan 8.280 nan 0.000 0.524 188 G N 0.012 108.718 108.800 -0.157 0.000 2.430 188 G HA2 0.416 4.396 3.960 0.033 0.000 0.300 188 G HA3 0.416 4.396 3.960 0.033 0.000 0.300 188 G C -2.011 173.011 174.900 0.203 0.000 1.330 188 G CA -0.702 44.458 45.100 0.098 0.000 0.813 188 G HN 0.452 nan 8.290 nan 0.000 0.487 189 I N 1.054 121.770 120.570 0.243 0.000 2.466 189 I HA 0.330 4.520 4.170 0.033 0.000 0.289 189 I C 0.154 176.352 176.117 0.135 0.000 1.026 189 I CA -0.505 60.912 61.300 0.195 0.000 1.078 189 I CB 1.572 39.655 38.000 0.138 0.000 1.249 189 I HN 0.583 nan 8.210 nan 0.000 0.429 190 Q N 5.891 125.740 119.800 0.082 0.000 2.368 190 Q HA 0.292 4.652 4.340 0.033 0.000 0.237 190 Q C -2.211 173.832 176.000 0.071 0.000 0.987 190 Q CA -1.564 54.279 55.803 0.067 0.000 0.896 190 Q CB 0.176 28.939 28.738 0.041 0.000 1.241 190 Q HN 0.288 nan 8.270 nan 0.000 0.485 191 P HA -0.129 nan 4.420 nan 0.000 0.260 191 P C -0.860 176.473 177.300 0.056 0.000 1.172 191 P CA 0.218 63.367 63.100 0.081 0.000 0.760 191 P CB 0.231 31.971 31.700 0.066 0.000 0.773 192 L N 4.287 125.549 121.223 0.065 0.000 2.462 192 L HA 0.077 4.437 4.340 0.033 0.000 0.272 192 L C 0.800 177.686 176.870 0.026 0.000 1.166 192 L CA 0.340 55.196 54.840 0.028 0.000 0.880 192 L CB -0.156 41.926 42.059 0.038 0.000 1.142 192 L HN 0.228 nan 8.230 nan 0.000 0.473 193 K N 4.305 124.714 120.400 0.016 0.000 2.326 193 K HA 0.458 4.798 4.320 0.033 0.000 0.275 193 K C -0.277 176.337 176.600 0.023 0.000 1.018 193 K CA -0.269 56.031 56.287 0.022 0.000 0.962 193 K CB 0.777 33.290 32.500 0.022 0.000 0.953 193 K HN 0.801 nan 8.250 nan 0.000 0.475 194 A N 2.437 125.274 122.820 0.028 0.000 2.386 194 A HA 0.566 4.906 4.320 0.033 0.000 0.248 194 A C 0.366 177.977 177.584 0.046 0.000 1.082 194 A CA 0.530 52.587 52.037 0.033 0.000 0.789 194 A CB 0.467 19.487 19.000 0.034 0.000 1.025 194 A HN 0.922 nan 8.150 nan 0.000 0.490 195 G N -0.932 107.905 108.800 0.062 0.000 2.325 195 G HA2 0.476 4.456 3.960 0.033 0.000 0.295 195 G HA3 0.476 4.456 3.960 0.033 0.000 0.295 195 G C -1.566 173.426 174.900 0.153 0.000 1.274 195 G CA -0.354 44.805 45.100 0.098 0.000 0.857 195 G HN 1.324 nan 8.290 nan 0.000 0.499 196 F N 0.815 120.777 119.950 0.020 0.000 2.551 196 F HA 0.793 5.344 4.527 0.039 0.000 0.316 196 F C -0.737 175.085 175.800 0.036 0.000 1.089 196 F CA -0.763 57.249 58.000 0.019 0.000 0.915 196 F CB 2.258 41.254 39.000 -0.005 0.000 1.186 196 F HN 0.647 nan 8.300 nan 0.000 0.456 197 H N 6.382 124.850 119.070 -1.004 0.000 2.679 197 H HA 0.359 4.940 4.556 0.042 0.000 0.360 197 H C -2.465 172.160 175.328 -1.172 0.000 1.105 197 H CA -2.060 53.528 56.048 -0.766 0.000 1.196 197 H CB 2.885 32.395 29.762 -0.420 0.000 1.636 197 H HN 0.343 nan 8.280 nan 0.000 0.531 198 P HA -0.067 nan 4.420 nan 0.000 0.219 198 P C 1.255 178.433 177.300 -0.204 0.000 1.146 198 P CA 1.095 63.926 63.100 -0.447 0.000 0.808 198 P CB 0.416 31.979 31.700 -0.228 0.000 0.779 199 L N -2.302 118.902 121.223 -0.031 0.000 2.556 199 L HA 0.124 4.484 4.340 0.033 0.000 0.226 199 L C 1.711 178.625 176.870 0.074 0.000 1.089 199 L CA 1.280 56.153 54.840 0.055 0.000 0.864 199 L CB -0.507 41.595 42.059 0.071 0.000 1.067 199 L HN 0.084 nan 8.230 nan 0.000 0.477 200 T N -4.840 109.739 114.554 0.042 0.000 3.004 200 T HA 0.210 4.580 4.350 0.033 0.000 0.266 200 T C 1.329 175.983 174.700 -0.076 0.000 0.986 200 T CA -0.153 61.959 62.100 0.020 0.000 0.902 200 T CB 0.890 69.730 68.868 -0.047 0.000 1.118 200 T HN -0.052 nan 8.240 nan 0.000 0.522 201 I N 2.213 122.654 120.570 -0.215 0.000 4.701 201 I HA -0.306 3.884 4.170 0.033 0.000 0.046 201 I C 0.586 176.598 176.117 -0.175 0.000 0.626 201 I CA 2.512 63.659 61.300 -0.256 0.000 0.723 201 I CB -2.042 35.964 38.000 0.010 0.000 0.675 201 I HN 0.677 nan 8.210 nan 0.000 0.157 202 D N 0.265 120.614 120.400 -0.085 0.000 2.594 202 D HA 0.420 5.080 4.640 0.033 0.000 0.256 202 D C 0.030 176.274 176.300 -0.094 0.000 1.393 202 D CA -0.029 53.945 54.000 -0.044 0.000 0.797 202 D CB -0.104 40.701 40.800 0.008 0.000 1.110 202 D HN 0.455 nan 8.370 nan 0.000 0.495 203 C N -0.104 119.092 119.300 -0.172 0.000 3.291 203 C HA 0.700 5.180 4.460 0.033 0.000 0.316 203 C C -0.846 173.963 174.990 -0.302 0.000 1.391 203 C CA -1.215 57.656 59.018 -0.245 0.000 1.394 203 C CB 2.143 29.649 27.740 -0.389 0.000 1.744 203 C HN 0.313 nan 8.230 nan 0.000 0.461 204 R N 0.276 120.618 120.500 -0.262 0.000 2.514 204 R HA 0.674 5.034 4.340 0.033 0.000 0.301 204 R C -1.967 174.204 176.300 -0.215 0.000 0.962 204 R CA -0.209 55.767 56.100 -0.207 0.000 0.882 204 R CB 0.871 31.080 30.300 -0.151 0.000 1.143 204 R HN 0.788 nan 8.270 nan 0.000 0.452 205 Y N 1.804 122.120 120.300 0.026 0.000 2.446 205 Y HA 0.363 4.921 4.550 0.013 0.000 0.338 205 Y C 0.290 176.226 175.900 0.060 0.000 1.055 205 Y CA -0.720 57.420 58.100 0.068 0.000 1.101 205 Y CB 1.965 40.452 38.460 0.046 0.000 1.221 205 Y HN 0.570 nan 8.280 nan 0.000 0.460 206 N N 2.776 121.645 118.700 0.282 0.000 2.225 206 N HA 0.420 5.180 4.740 0.033 0.000 0.298 206 N C -2.150 173.387 175.510 0.045 0.000 1.076 206 N CA -0.431 52.701 53.050 0.137 0.000 0.792 206 N CB 1.478 40.078 38.487 0.189 0.000 1.498 206 N HN 0.709 nan 8.380 nan 0.000 0.474 207 L N 2.193 123.362 121.223 -0.089 0.000 2.287 207 L HA 0.398 4.758 4.340 0.033 0.000 0.287 207 L C -0.147 176.549 176.870 -0.289 0.000 1.022 207 L CA -0.548 54.109 54.840 -0.305 0.000 0.814 207 L CB 1.811 43.552 42.059 -0.530 0.000 1.217 207 L HN 0.459 nan 8.230 nan 0.000 0.420 208 T N 3.308 117.667 114.554 -0.324 0.000 2.842 208 T HA 0.491 4.860 4.350 0.033 0.000 0.308 208 T C -0.442 174.107 174.700 -0.252 0.000 1.041 208 T CA -0.277 61.710 62.100 -0.189 0.000 0.964 208 T CB 0.178 68.993 68.868 -0.088 0.000 0.972 208 T HN 0.087 nan 8.240 nan 0.000 0.460 209 F N 3.205 123.141 119.950 -0.023 0.000 2.404 209 F HA 0.621 5.195 4.527 0.077 0.000 0.345 209 F C 1.158 177.032 175.800 0.124 0.000 1.110 209 F CA -0.753 57.277 58.000 0.051 0.000 1.130 209 F CB 1.034 40.087 39.000 0.088 0.000 1.129 209 F HN 0.214 nan 8.300 nan 0.000 0.500 210 R N 1.126 121.806 120.500 0.301 0.000 2.774 210 R HA 0.303 4.662 4.340 0.033 0.000 0.272 210 R C -1.329 175.077 176.300 0.177 0.000 1.000 210 R CA -1.179 55.071 56.100 0.251 0.000 0.906 210 R CB 2.180 32.531 30.300 0.084 0.000 1.227 210 R HN 0.559 nan 8.270 nan 0.000 0.468 211 Q N 1.181 121.110 119.800 0.215 0.000 2.421 211 Q HA 0.344 4.704 4.340 0.033 0.000 0.242 211 Q C -0.367 175.599 176.000 -0.057 0.000 1.024 211 Q CA -0.099 55.748 55.803 0.074 0.000 0.891 211 Q CB 1.425 30.248 28.738 0.141 0.000 1.222 211 Q HN 0.846 nan 8.270 nan 0.000 0.483 212 A N 3.313 126.015 122.820 -0.197 0.000 2.169 212 A HA 0.333 4.673 4.320 0.033 0.000 0.210 212 A C 0.778 178.185 177.584 -0.295 0.000 1.168 212 A CA 0.612 52.362 52.037 -0.478 0.000 0.813 212 A CB 0.400 18.675 19.000 -1.208 0.000 0.861 212 A HN 0.719 nan 8.150 nan 0.000 0.481 213 G N -0.811 107.917 108.800 -0.120 0.000 2.642 213 G HA2 0.489 4.469 3.960 0.033 0.000 0.291 213 G HA3 0.489 4.469 3.960 0.033 0.000 0.291 213 G C -0.290 174.606 174.900 -0.007 0.000 1.345 213 G CA -0.413 44.671 45.100 -0.028 0.000 1.043 213 G HN 0.077 nan 8.290 nan 0.000 0.528 214 K N 0.000 120.409 120.400 0.016 0.000 2.780 214 K HA 0.000 4.340 4.320 0.033 0.000 0.191 214 K CA 0.000 56.297 56.287 0.016 0.000 0.838 214 K CB 0.000 32.513 32.500 0.022 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543