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 4pgm_1_D DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAAAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.343 177.300 0.072 0.000 1.155 1 P CA 0.000 63.128 63.100 0.047 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 K N 1.648 122.091 120.400 0.073 0.000 2.507 2 K HA 0.683 5.006 4.320 0.006 0.000 0.252 2 K C -1.618 175.034 176.600 0.087 0.000 0.943 2 K CA -0.784 55.553 56.287 0.082 0.000 0.808 2 K CB 1.680 34.221 32.500 0.069 0.000 1.142 2 K HN 0.416 nan 8.250 nan 0.000 0.426 3 L N 4.651 125.941 121.223 0.112 0.000 2.341 3 L HA 0.544 4.888 4.340 0.006 0.000 0.278 3 L C -1.557 175.370 176.870 0.095 0.000 1.005 3 L CA -0.588 54.327 54.840 0.125 0.000 0.818 3 L CB 1.992 44.149 42.059 0.164 0.000 1.259 3 L HN 0.327 nan 8.230 nan 0.000 0.418 4 V N 5.604 125.555 119.914 0.061 0.000 2.407 4 V HA 0.507 4.630 4.120 0.006 0.000 0.291 4 V C -0.427 175.683 176.094 0.027 0.000 1.018 4 V CA -0.765 61.537 62.300 0.003 0.000 0.842 4 V CB 1.324 33.133 31.823 -0.024 0.000 0.996 4 V HN 0.493 nan 8.190 nan 0.000 0.426 5 L N 5.004 126.236 121.223 0.014 0.000 2.334 5 L HA 0.740 5.084 4.340 0.006 0.000 0.275 5 L C -0.154 176.718 176.870 0.003 0.000 1.036 5 L CA -0.548 54.308 54.840 0.026 0.000 0.807 5 L CB 1.752 43.843 42.059 0.054 0.000 1.231 5 L HN 0.451 nan 8.230 nan 0.000 0.438 6 V N 2.984 122.909 119.914 0.018 0.000 2.577 6 V HA 0.369 4.493 4.120 0.006 0.000 0.294 6 V C 0.024 176.136 176.094 0.029 0.000 1.052 6 V CA -0.779 61.535 62.300 0.024 0.000 0.891 6 V CB 2.227 34.062 31.823 0.020 0.000 1.017 6 V HN 0.746 nan 8.190 nan 0.000 0.436 7 R N 3.373 123.895 120.500 0.036 0.000 2.308 7 R HA 0.415 4.759 4.340 0.006 0.000 0.305 7 R C 0.236 176.542 176.300 0.010 0.000 1.053 7 R CA -0.507 55.602 56.100 0.015 0.000 0.957 7 R CB 0.693 30.992 30.300 -0.000 0.000 1.022 7 R HN 0.978 nan 8.270 nan 0.000 0.461 8 H N 1.557 120.636 119.070 0.014 0.000 2.836 8 H HA 0.287 4.846 4.556 0.006 0.000 0.368 8 H C 0.613 175.978 175.328 0.061 0.000 1.164 8 H CA -0.096 55.972 56.048 0.034 0.000 1.425 8 H CB 0.605 30.392 29.762 0.040 0.000 1.414 8 H HN 0.706 nan 8.280 nan 0.000 0.614 9 G N 0.568 109.427 108.800 0.098 0.000 2.546 9 G HA2 0.089 4.053 3.960 0.006 0.000 0.239 9 G HA3 0.089 4.053 3.960 0.006 0.000 0.239 9 G C -0.498 174.467 174.900 0.110 0.000 1.476 9 G CA -0.842 44.287 45.100 0.049 0.000 1.064 9 G HN 0.844 nan 8.290 nan 0.000 0.561 10 Q N -0.499 119.363 119.800 0.102 0.000 2.352 10 Q HA 0.378 4.722 4.340 0.006 0.000 0.260 10 Q C 0.489 176.593 176.000 0.173 0.000 0.976 10 Q CA -0.258 55.622 55.803 0.128 0.000 0.881 10 Q CB 0.606 29.396 28.738 0.087 0.000 1.235 10 Q HN 0.605 nan 8.270 nan 0.000 0.419 11 S N 1.387 117.208 115.700 0.201 0.000 2.722 11 S HA 0.169 4.643 4.470 0.006 0.000 0.292 11 S C 0.571 175.275 174.600 0.174 0.000 1.135 11 S CA -0.284 58.024 58.200 0.179 0.000 1.003 11 S CB 1.209 64.523 63.200 0.191 0.000 1.067 11 S HN 0.812 nan 8.310 nan 0.000 0.546 12 E N -0.639 119.662 120.200 0.169 0.000 2.516 12 E HA -0.054 4.300 4.350 0.006 0.000 0.199 12 E C 0.320 177.134 176.600 0.357 0.000 1.069 12 E CA 0.283 56.808 56.400 0.209 0.000 0.876 12 E CB -0.174 29.631 29.700 0.175 0.000 0.843 12 E HN 0.750 nan 8.360 nan 0.000 0.530 13 W N 1.605 122.926 121.300 0.035 0.000 2.574 13 W HA 0.147 4.811 4.660 0.006 0.000 0.282 13 W C 2.157 178.674 176.519 -0.004 0.000 1.197 13 W CA 0.046 57.398 57.345 0.012 0.000 1.376 13 W CB -0.574 28.897 29.460 0.018 0.000 1.091 13 W HN 0.131 nan 8.180 nan 0.000 0.569 14 N N 1.279 120.126 118.700 0.245 0.000 2.120 14 N HA -0.217 4.526 4.740 0.006 0.000 0.188 14 N C 1.579 177.126 175.510 0.063 0.000 1.024 14 N CA 1.832 54.958 53.050 0.126 0.000 0.852 14 N CB -0.377 38.196 38.487 0.143 0.000 1.003 14 N HN 0.324 nan 8.380 nan 0.000 0.424 15 E N 0.163 120.417 120.200 0.089 0.000 2.160 15 E HA -0.129 4.224 4.350 0.006 0.000 0.195 15 E C 0.697 177.306 176.600 0.014 0.000 0.991 15 E CA 1.073 57.506 56.400 0.055 0.000 0.810 15 E CB 0.107 29.855 29.700 0.080 0.000 0.742 15 E HN 0.331 nan 8.360 nan 0.000 0.466 16 K N 0.065 120.462 120.400 -0.005 0.000 2.437 16 K HA 0.113 4.437 4.320 0.006 0.000 0.205 16 K C -0.170 176.339 176.600 -0.153 0.000 1.026 16 K CA -0.012 56.228 56.287 -0.078 0.000 1.153 16 K CB 0.019 32.455 32.500 -0.107 0.000 0.863 16 K HN 0.170 nan 8.250 nan 0.000 0.502 17 N N 1.387 120.009 118.700 -0.130 0.000 2.758 17 N HA -0.180 4.564 4.740 0.006 0.000 0.248 17 N C -1.252 174.071 175.510 -0.312 0.000 1.076 17 N CA 0.000 52.935 53.050 -0.192 0.000 0.696 17 N CB -0.645 37.737 38.487 -0.176 0.000 0.979 17 N HN 0.172 nan 8.380 nan 0.000 0.550 18 L N 1.247 122.287 121.223 -0.306 0.000 2.346 18 L HA 0.552 4.895 4.340 0.006 0.000 0.276 18 L C 0.142 176.898 176.870 -0.190 0.000 1.006 18 L CA -0.878 53.711 54.840 -0.418 0.000 0.817 18 L CB 0.983 42.560 42.059 -0.804 0.000 1.272 18 L HN -0.100 nan 8.230 nan 0.000 0.421 19 F N 0.912 120.747 119.950 -0.192 0.000 2.506 19 F HA 0.146 4.676 4.527 0.006 0.000 0.351 19 F C 1.386 177.231 175.800 0.075 0.000 1.136 19 F CA 0.168 58.025 58.000 -0.238 0.000 1.298 19 F CB 0.947 39.599 39.000 -0.581 0.000 1.145 19 F HN 0.505 nan 8.300 nan 0.000 0.593 20 T N 0.237 115.013 114.554 0.370 0.000 3.151 20 T HA 0.369 4.723 4.350 0.006 0.000 0.239 20 T C 1.447 176.315 174.700 0.281 0.000 0.979 20 T CA 0.461 62.791 62.100 0.383 0.000 1.194 20 T CB -0.560 68.481 68.868 0.287 0.000 0.982 20 T HN 0.916 nan 8.240 nan 0.000 0.428 21 G N 1.032 110.042 108.800 0.351 0.000 2.574 21 G HA2 -0.280 3.684 3.960 0.006 0.000 0.301 21 G HA3 -0.280 3.684 3.960 0.006 0.000 0.301 21 G C 0.322 175.364 174.900 0.237 0.000 1.166 21 G CA 0.537 45.808 45.100 0.284 0.000 0.971 21 G HN 0.446 nan 8.290 nan 0.000 0.542 22 W N 1.427 122.635 121.300 -0.154 0.000 3.278 22 W HA 0.557 5.220 4.660 0.006 0.000 0.308 22 W C 1.071 177.567 176.519 -0.038 0.000 1.253 22 W CA -0.014 57.283 57.345 -0.080 0.000 1.759 22 W CB -0.317 29.143 29.460 -0.001 0.000 1.093 22 W HN 0.359 nan 8.180 nan 0.000 0.648 23 V N 1.324 121.298 119.914 0.100 0.000 2.715 23 V HA -0.081 4.043 4.120 0.006 0.000 0.299 23 V C 0.503 176.509 176.094 -0.147 0.000 1.054 23 V CA -0.090 62.196 62.300 -0.025 0.000 1.077 23 V CB 0.995 32.719 31.823 -0.165 0.000 0.972 23 V HN -0.183 nan 8.190 nan 0.000 0.484 24 D N 3.280 123.591 120.400 -0.149 0.000 2.994 24 D HA 0.120 4.764 4.640 0.006 0.000 0.240 24 D C -0.039 176.117 176.300 -0.239 0.000 1.195 24 D CA 0.065 53.966 54.000 -0.165 0.000 0.957 24 D CB 0.252 40.987 40.800 -0.108 0.000 1.105 24 D HN 0.342 nan 8.370 nan 0.000 0.477 25 V N 1.636 121.338 119.914 -0.353 0.000 2.843 25 V HA 0.072 4.196 4.120 0.006 0.000 0.305 25 V C 0.528 176.500 176.094 -0.203 0.000 1.065 25 V CA -0.379 61.670 62.300 -0.417 0.000 1.116 25 V CB 0.972 32.402 31.823 -0.655 0.000 0.968 25 V HN 0.253 nan 8.190 nan 0.000 0.487 26 K N 3.950 124.265 120.400 -0.142 0.000 2.180 26 K HA 0.269 4.592 4.320 0.006 0.000 0.251 26 K C -0.591 176.002 176.600 -0.012 0.000 1.014 26 K CA -0.661 55.589 56.287 -0.060 0.000 0.913 26 K CB 0.872 33.355 32.500 -0.029 0.000 1.008 26 K HN 0.600 nan 8.250 nan 0.000 0.490 27 L N 2.456 123.683 121.223 0.008 0.000 2.326 27 L HA 0.154 4.498 4.340 0.006 0.000 0.278 27 L C -0.200 176.706 176.870 0.060 0.000 1.092 27 L CA 0.426 55.297 54.840 0.052 0.000 0.810 27 L CB 1.169 43.255 42.059 0.046 0.000 1.153 27 L HN 0.747 nan 8.230 nan 0.000 0.439 28 S N 3.620 119.368 115.700 0.081 0.000 2.614 28 S HA 0.461 4.935 4.470 0.006 0.000 0.265 28 S C 1.336 175.971 174.600 0.059 0.000 1.303 28 S CA -0.167 58.076 58.200 0.072 0.000 1.000 28 S CB 1.114 64.363 63.200 0.081 0.000 0.935 28 S HN 0.922 nan 8.310 nan 0.000 0.551 29 A N 1.556 124.405 122.820 0.049 0.000 2.032 29 A HA -0.131 4.193 4.320 0.006 0.000 0.221 29 A C 2.138 179.747 177.584 0.041 0.000 1.165 29 A CA 1.653 53.714 52.037 0.040 0.000 0.645 29 A CB -0.771 18.250 19.000 0.034 0.000 0.807 29 A HN 0.907 nan 8.150 nan 0.000 0.453 30 K N -1.093 119.334 120.400 0.045 0.000 2.103 30 K HA -0.031 4.292 4.320 0.006 0.000 0.204 30 K C 2.191 178.821 176.600 0.050 0.000 1.052 30 K CA 0.875 57.188 56.287 0.043 0.000 0.945 30 K CB -0.340 32.185 32.500 0.042 0.000 0.722 30 K HN 0.453 nan 8.250 nan 0.000 0.443 31 G N 1.611 110.450 108.800 0.065 0.000 2.404 31 G HA2 -0.269 3.694 3.960 0.006 0.000 0.215 31 G HA3 -0.269 3.694 3.960 0.006 0.000 0.215 31 G C 1.317 176.257 174.900 0.067 0.000 1.174 31 G CA 0.406 45.554 45.100 0.080 0.000 0.780 31 G HN 0.300 nan 8.290 nan 0.000 0.537 32 Q N -0.090 119.743 119.800 0.056 0.000 2.197 32 Q HA -0.185 4.159 4.340 0.006 0.000 0.207 32 Q C 2.638 178.661 176.000 0.037 0.000 0.984 32 Q CA 1.486 57.315 55.803 0.043 0.000 0.869 32 Q CB -0.210 28.549 28.738 0.036 0.000 0.906 32 Q HN 0.603 nan 8.270 nan 0.000 0.426 33 Q N 0.601 120.422 119.800 0.036 0.000 2.083 33 Q HA -0.131 4.212 4.340 0.006 0.000 0.198 33 Q C 1.821 177.840 176.000 0.032 0.000 0.969 33 Q CA 0.980 56.801 55.803 0.031 0.000 0.838 33 Q CB 0.088 28.843 28.738 0.028 0.000 0.900 33 Q HN 0.442 nan 8.270 nan 0.000 0.436 34 E N 0.832 121.054 120.200 0.036 0.000 2.153 34 E HA -0.184 4.169 4.350 0.006 0.000 0.194 34 E C 1.933 178.556 176.600 0.038 0.000 0.988 34 E CA 0.929 57.351 56.400 0.036 0.000 0.811 34 E CB -0.109 29.614 29.700 0.038 0.000 0.746 34 E HN 0.338 nan 8.360 nan 0.000 0.466 35 A N 1.559 124.404 122.820 0.042 0.000 1.873 35 A HA -0.057 4.267 4.320 0.006 0.000 0.215 35 A C 2.425 180.027 177.584 0.030 0.000 1.186 35 A CA 1.498 53.558 52.037 0.039 0.000 0.616 35 A CB -0.631 18.393 19.000 0.041 0.000 0.823 35 A HN 0.285 nan 8.150 nan 0.000 0.442 36 A N -0.189 122.648 122.820 0.028 0.000 1.978 36 A HA -0.172 4.152 4.320 0.006 0.000 0.220 36 A C 2.165 179.764 177.584 0.026 0.000 1.170 36 A CA 2.178 54.230 52.037 0.025 0.000 0.636 36 A CB -0.421 18.594 19.000 0.024 0.000 0.810 36 A HN 0.490 nan 8.150 nan 0.000 0.448 37 R N 0.145 120.661 120.500 0.027 0.000 2.075 37 R HA 0.057 4.400 4.340 0.006 0.000 0.232 37 R C 2.116 178.433 176.300 0.028 0.000 1.126 37 R CA 1.839 57.955 56.100 0.027 0.000 0.963 37 R CB -0.844 29.472 30.300 0.026 0.000 0.858 37 R HN 0.348 nan 8.270 nan 0.000 0.435 38 A N -0.264 122.573 122.820 0.029 0.000 1.902 38 A HA -0.014 4.310 4.320 0.006 0.000 0.217 38 A C 2.379 179.975 177.584 0.021 0.000 1.181 38 A CA 1.640 53.694 52.037 0.028 0.000 0.623 38 A CB -1.382 17.636 19.000 0.030 0.000 0.818 38 A HN 0.534 nan 8.150 nan 0.000 0.443 39 G N -0.866 107.946 108.800 0.020 0.000 2.408 39 G HA2 -0.164 3.799 3.960 0.006 0.000 0.217 39 G HA3 -0.164 3.799 3.960 0.006 0.000 0.217 39 G C 1.445 176.360 174.900 0.024 0.000 1.150 39 G CA 1.210 46.321 45.100 0.019 0.000 0.776 39 G HN 0.509 nan 8.290 nan 0.000 0.542 40 E N -0.189 120.027 120.200 0.025 0.000 2.072 40 E HA -0.027 4.326 4.350 0.006 0.000 0.191 40 E C 2.493 179.107 176.600 0.024 0.000 0.985 40 E CA 0.300 56.717 56.400 0.027 0.000 0.801 40 E CB -0.229 29.486 29.700 0.026 0.000 0.750 40 E HN 0.207 nan 8.360 nan 0.000 0.452 41 L N 0.045 121.281 121.223 0.021 0.000 2.046 41 L HA -0.140 4.204 4.340 0.006 0.000 0.208 41 L C 2.128 178.999 176.870 0.002 0.000 1.077 41 L CA 1.228 56.078 54.840 0.018 0.000 0.747 41 L CB -1.173 40.903 42.059 0.027 0.000 0.896 41 L HN 0.244 nan 8.230 nan 0.000 0.432 42 L N -0.158 121.064 121.223 -0.003 0.000 1.990 42 L HA -0.248 4.096 4.340 0.006 0.000 0.213 42 L C 2.635 179.480 176.870 -0.041 0.000 1.072 42 L CA 1.818 56.642 54.840 -0.026 0.000 0.755 42 L CB -0.846 41.209 42.059 -0.007 0.000 0.889 42 L HN 0.280 nan 8.230 nan 0.000 0.432 43 K N -0.709 119.700 120.400 0.015 0.000 2.025 43 K HA -0.224 4.099 4.320 0.006 0.000 0.207 43 K C 2.155 178.771 176.600 0.027 0.000 1.049 43 K CA 1.613 57.935 56.287 0.058 0.000 0.933 43 K CB -0.154 32.397 32.500 0.085 0.000 0.714 43 K HN 0.348 nan 8.250 nan 0.000 0.438 44 E N 0.221 120.431 120.200 0.017 0.000 2.085 44 E HA -0.189 4.165 4.350 0.006 0.000 0.194 44 E C 1.229 177.822 176.600 -0.012 0.000 0.994 44 E CA 1.158 57.566 56.400 0.013 0.000 0.801 44 E CB 0.249 29.959 29.700 0.016 0.000 0.743 44 E HN 0.101 nan 8.360 nan 0.000 0.453 45 K N 0.421 120.800 120.400 -0.035 0.000 2.444 45 K HA 0.036 4.360 4.320 0.006 0.000 0.193 45 K C 0.077 176.600 176.600 -0.129 0.000 1.024 45 K CA 0.238 56.495 56.287 -0.049 0.000 1.077 45 K CB 0.303 32.797 32.500 -0.009 0.000 0.833 45 K HN 0.120 nan 8.250 nan 0.000 0.517 46 K N 0.203 120.453 120.400 -0.250 0.000 3.203 46 K HA -0.089 4.235 4.320 0.006 0.000 0.270 46 K C -0.893 175.209 176.600 -0.830 0.000 1.132 46 K CA 0.157 56.055 56.287 -0.649 0.000 0.794 46 K CB -1.992 30.292 32.500 -0.360 0.000 1.270 46 K HN -0.117 nan 8.250 nan 0.000 0.491 47 V N 2.137 121.715 119.914 -0.560 0.000 2.288 47 V HA 0.198 4.321 4.120 0.006 0.000 0.266 47 V C -0.261 175.674 176.094 -0.264 0.000 1.048 47 V CA -0.412 61.697 62.300 -0.318 0.000 0.842 47 V CB -0.254 31.487 31.823 -0.135 0.000 1.064 47 V HN 0.135 nan 8.190 nan 0.000 0.472 48 Y N 6.579 126.889 120.300 0.016 0.000 2.676 48 Y HA 0.382 4.933 4.550 0.003 0.000 0.338 48 Y C -1.772 174.114 175.900 -0.025 0.000 1.057 48 Y CA -3.716 54.383 58.100 -0.001 0.000 1.314 48 Y CB 0.202 38.679 38.460 0.028 0.000 1.164 48 Y HN 0.448 nan 8.280 nan 0.000 0.509 49 P HA 0.023 nan 4.420 nan 0.000 0.268 49 P C -0.142 177.122 177.300 -0.060 0.000 1.205 49 P CA 0.128 63.229 63.100 0.003 0.000 0.771 49 P CB 1.913 33.592 31.700 -0.035 0.000 0.858 50 D N 0.585 120.961 120.400 -0.039 0.000 2.380 50 D HA 0.105 4.749 4.640 0.006 0.000 0.212 50 D C 0.400 176.634 176.300 -0.110 0.000 1.021 50 D CA 0.784 54.749 54.000 -0.059 0.000 0.884 50 D CB 0.685 41.507 40.800 0.036 0.000 1.001 50 D HN 0.130 nan 8.370 nan 0.000 0.506 51 V N 1.106 120.970 119.914 -0.082 0.000 3.007 51 V HA 0.399 4.523 4.120 0.006 0.000 0.311 51 V C -1.050 174.967 176.094 -0.128 0.000 1.120 51 V CA -1.033 61.192 62.300 -0.125 0.000 0.980 51 V CB 3.055 34.820 31.823 -0.097 0.000 1.033 51 V HN -0.084 nan 8.190 nan 0.000 0.429 52 L N 3.033 124.126 121.223 -0.217 0.000 2.341 52 L HA 0.728 5.072 4.340 0.006 0.000 0.278 52 L C -1.695 175.023 176.870 -0.253 0.000 1.005 52 L CA 0.014 54.764 54.840 -0.150 0.000 0.818 52 L CB 1.535 43.519 42.059 -0.127 0.000 1.259 52 L HN 0.577 nan 8.230 nan 0.000 0.418 53 Y N 2.737 123.053 120.300 0.027 0.000 2.393 53 Y HA 0.753 5.305 4.550 0.003 0.000 0.341 53 Y C 0.449 176.368 175.900 0.031 0.000 0.988 53 Y CA -0.102 58.039 58.100 0.068 0.000 1.078 53 Y CB 2.348 40.889 38.460 0.134 0.000 1.203 53 Y HN 0.774 nan 8.280 nan 0.000 0.453 54 T N -1.742 112.911 114.554 0.167 0.000 2.812 54 T HA 0.692 5.045 4.350 0.006 0.000 0.294 54 T C -0.139 174.579 174.700 0.030 0.000 1.159 54 T CA -0.711 61.422 62.100 0.054 0.000 1.008 54 T CB 1.117 69.985 68.868 0.000 0.000 1.289 54 T HN 0.574 nan 8.240 nan 0.000 0.514 55 S N 0.311 116.007 115.700 -0.006 0.000 2.552 55 S HA 0.504 4.978 4.470 0.006 0.000 0.271 55 S C 0.508 175.114 174.600 0.009 0.000 1.168 55 S CA -0.892 57.318 58.200 0.018 0.000 1.026 55 S CB 0.238 63.533 63.200 0.158 0.000 1.120 55 S HN 0.673 nan 8.310 nan 0.000 0.514 56 K N 0.163 120.565 120.400 0.004 0.000 2.397 56 K HA 0.399 4.722 4.320 0.006 0.000 0.202 56 K C -0.502 176.055 176.600 -0.071 0.000 1.022 56 K CA 0.051 56.314 56.287 -0.041 0.000 1.141 56 K CB -0.511 31.974 32.500 -0.026 0.000 0.857 56 K HN 0.505 nan 8.250 nan 0.000 0.514 57 L N 0.980 122.190 121.223 -0.021 0.000 2.272 57 L HA 0.184 4.528 4.340 0.006 0.000 0.289 57 L C 1.372 178.219 176.870 -0.038 0.000 1.032 57 L CA -0.335 54.479 54.840 -0.043 0.000 0.810 57 L CB 1.643 43.674 42.059 -0.046 0.000 1.205 57 L HN -0.032 nan 8.230 nan 0.000 0.422 58 S N 2.291 117.946 115.700 -0.075 0.000 2.380 58 S HA -0.236 4.237 4.470 0.006 0.000 0.229 58 S C 1.888 176.440 174.600 -0.080 0.000 1.043 58 S CA 1.864 60.021 58.200 -0.072 0.000 1.038 58 S CB -0.283 62.872 63.200 -0.075 0.000 0.872 58 S HN 0.724 nan 8.310 nan 0.000 0.456 59 R N 1.772 122.198 120.500 -0.124 0.000 2.120 59 R HA 0.046 4.389 4.340 0.006 0.000 0.234 59 R C 2.277 178.471 176.300 -0.177 0.000 1.123 59 R CA 1.326 57.319 56.100 -0.178 0.000 0.975 59 R CB -0.627 29.469 30.300 -0.340 0.000 0.866 59 R HN 0.399 nan 8.270 nan 0.000 0.446 60 A N 1.913 124.631 122.820 -0.172 0.000 1.898 60 A HA 0.049 4.373 4.320 0.006 0.000 0.214 60 A C 2.264 179.805 177.584 -0.071 0.000 1.183 60 A CA 0.745 52.692 52.037 -0.150 0.000 0.622 60 A CB -0.299 18.532 19.000 -0.283 0.000 0.824 60 A HN 0.230 nan 8.150 nan 0.000 0.444 61 I N -0.545 119.990 120.570 -0.058 0.000 2.127 61 I HA -0.321 3.852 4.170 0.006 0.000 0.241 61 I C 2.824 178.923 176.117 -0.030 0.000 1.075 61 I CA 1.555 62.831 61.300 -0.040 0.000 1.334 61 I CB -0.519 37.457 38.000 -0.039 0.000 1.040 61 I HN 0.410 nan 8.210 nan 0.000 0.405 62 Q N 0.276 120.059 119.800 -0.028 0.000 2.096 62 Q HA -0.210 4.133 4.340 0.006 0.000 0.204 62 Q C 2.305 178.304 176.000 -0.000 0.000 0.982 62 Q CA 2.415 58.210 55.803 -0.013 0.000 0.850 62 Q CB -0.262 28.469 28.738 -0.011 0.000 0.901 62 Q HN 0.533 nan 8.270 nan 0.000 0.422 63 T N 0.839 115.397 114.554 0.008 0.000 2.635 63 T HA -0.230 4.124 4.350 0.006 0.000 0.267 63 T C 1.808 176.514 174.700 0.011 0.000 1.040 63 T CA 1.606 63.722 62.100 0.027 0.000 1.156 63 T CB -0.375 68.528 68.868 0.057 0.000 0.863 63 T HN 0.446 nan 8.240 nan 0.000 0.430 64 A N 1.779 124.596 122.820 -0.004 0.000 1.902 64 A HA -0.159 4.165 4.320 0.006 0.000 0.217 64 A C 2.153 179.726 177.584 -0.018 0.000 1.181 64 A CA 1.890 53.918 52.037 -0.014 0.000 0.623 64 A CB -0.961 18.025 19.000 -0.024 0.000 0.818 64 A HN 0.641 nan 8.150 nan 0.000 0.443 65 N N -0.595 118.095 118.700 -0.016 0.000 2.192 65 N HA -0.150 4.594 4.740 0.006 0.000 0.188 65 N C 1.552 177.058 175.510 -0.006 0.000 1.013 65 N CA 1.571 54.612 53.050 -0.014 0.000 0.863 65 N CB -0.256 38.224 38.487 -0.012 0.000 0.990 65 N HN 0.562 nan 8.380 nan 0.000 0.430 66 I N 0.323 120.893 120.570 0.001 0.000 2.628 66 I HA -0.024 4.150 4.170 0.006 0.000 0.255 66 I C 2.419 178.541 176.117 0.008 0.000 1.119 66 I CA 0.179 61.484 61.300 0.008 0.000 1.448 66 I CB -0.201 37.808 38.000 0.016 0.000 1.133 66 I HN 0.035 nan 8.210 nan 0.000 0.438 67 A N 1.187 124.011 122.820 0.007 0.000 1.883 67 A HA -0.200 4.123 4.320 0.006 0.000 0.217 67 A C 2.171 179.754 177.584 -0.002 0.000 1.186 67 A CA 1.633 53.674 52.037 0.007 0.000 0.624 67 A CB -0.789 18.214 19.000 0.006 0.000 0.822 67 A HN 0.286 nan 8.150 nan 0.000 0.444 68 L N 0.009 121.221 121.223 -0.018 0.000 2.083 68 L HA -0.135 4.208 4.340 0.006 0.000 0.209 68 L C 2.501 179.358 176.870 -0.021 0.000 1.083 68 L CA 1.990 56.807 54.840 -0.039 0.000 0.752 68 L CB -1.094 40.922 42.059 -0.071 0.000 0.899 68 L HN 0.545 nan 8.230 nan 0.000 0.433 69 E N 0.096 120.293 120.200 -0.005 0.000 2.085 69 E HA -0.220 4.133 4.350 0.006 0.000 0.194 69 E C 1.852 178.465 176.600 0.022 0.000 0.994 69 E CA 1.129 57.535 56.400 0.011 0.000 0.801 69 E CB 0.231 29.939 29.700 0.014 0.000 0.743 69 E HN 0.364 nan 8.360 nan 0.000 0.453 70 K N -0.180 120.233 120.400 0.021 0.000 2.228 70 K HA 0.026 4.350 4.320 0.006 0.000 0.202 70 K C 1.812 178.435 176.600 0.038 0.000 1.051 70 K CA 0.866 57.171 56.287 0.029 0.000 0.960 70 K CB -0.065 32.451 32.500 0.026 0.000 0.743 70 K HN 0.107 nan 8.250 nan 0.000 0.458 71 A N 1.011 123.851 122.820 0.033 0.000 2.218 71 A HA -0.032 4.291 4.320 0.006 0.000 0.209 71 A C 0.023 177.646 177.584 0.065 0.000 1.168 71 A CA 0.166 52.235 52.037 0.053 0.000 0.804 71 A CB -0.051 18.971 19.000 0.037 0.000 0.834 71 A HN 0.335 nan 8.150 nan 0.000 0.482 72 D N -1.019 119.409 120.400 0.047 0.000 2.746 72 D HA -0.126 4.518 4.640 0.006 0.000 0.236 72 D C -0.038 176.297 176.300 0.058 0.000 1.129 72 D CA 0.597 54.638 54.000 0.068 0.000 0.691 72 D CB -0.493 40.359 40.800 0.088 0.000 1.077 72 D HN 0.548 nan 8.370 nan 0.000 0.432 73 R N 0.282 120.744 120.500 -0.065 0.000 2.688 73 R HA 0.086 4.430 4.340 0.006 0.000 0.396 73 R C 1.106 177.146 176.300 -0.433 0.000 1.081 73 R CA -0.551 55.338 56.100 -0.351 0.000 1.093 73 R CB 0.280 30.380 30.300 -0.333 0.000 1.338 73 R HN -0.008 nan 8.270 nan 0.000 0.613 74 L N 1.229 122.348 121.223 -0.172 0.000 2.552 74 L HA -0.004 4.340 4.340 0.006 0.000 0.227 74 L C 1.691 178.536 176.870 -0.041 0.000 1.146 74 L CA 1.108 55.893 54.840 -0.092 0.000 0.858 74 L CB -0.329 41.733 42.059 0.005 0.000 0.969 74 L HN 0.462 nan 8.230 nan 0.000 0.451 75 W N -2.107 119.189 121.300 -0.008 0.000 2.863 75 W HA 0.161 4.821 4.660 0.000 0.000 0.258 75 W C 0.639 177.146 176.519 -0.019 0.000 1.298 75 W CA -0.826 56.510 57.345 -0.014 0.000 1.451 75 W CB -0.609 28.841 29.460 -0.016 0.000 1.107 75 W HN -0.060 nan 8.180 nan 0.000 0.641 76 I N 3.791 124.042 120.570 -0.531 0.000 2.948 76 I HA -0.062 4.112 4.170 0.006 0.000 0.303 76 I C -1.772 174.258 176.117 -0.146 0.000 1.224 76 I CA -1.462 59.532 61.300 -0.511 0.000 1.442 76 I CB -0.119 37.500 38.000 -0.634 0.000 1.328 76 I HN -0.317 nan 8.210 nan 0.000 0.578 77 P HA 0.120 nan 4.420 nan 0.000 0.268 77 P C -1.126 176.091 177.300 -0.140 0.000 1.204 77 P CA -0.076 62.988 63.100 -0.061 0.000 0.768 77 P CB 0.514 32.186 31.700 -0.046 0.000 0.842 78 V N 4.606 124.449 119.914 -0.117 0.000 2.435 78 V HA 0.372 4.496 4.120 0.006 0.000 0.290 78 V C -0.029 175.975 176.094 -0.151 0.000 1.030 78 V CA -0.369 61.846 62.300 -0.141 0.000 0.881 78 V CB 1.381 33.155 31.823 -0.081 0.000 0.983 78 V HN 0.524 nan 8.190 nan 0.000 0.445 79 N N 3.970 122.535 118.700 -0.224 0.000 2.295 79 N HA 0.715 5.459 4.740 0.006 0.000 0.293 79 N C -1.024 174.511 175.510 0.042 0.000 1.040 79 N CA -0.997 51.977 53.050 -0.127 0.000 0.840 79 N CB 2.115 40.403 38.487 -0.332 0.000 1.468 79 N HN 0.635 nan 8.380 nan 0.000 0.478 80 R N 0.413 120.972 120.500 0.099 0.000 2.803 80 R HA 0.837 5.180 4.340 0.006 0.000 0.276 80 R C -1.089 175.237 176.300 0.043 0.000 0.978 80 R CA -1.066 55.082 56.100 0.080 0.000 0.939 80 R CB 2.060 32.377 30.300 0.028 0.000 1.179 80 R HN 0.432 nan 8.270 nan 0.000 0.472 81 S N 0.757 116.406 115.700 -0.085 0.000 2.543 81 S HA 0.177 4.650 4.470 0.006 0.000 0.273 81 S C 0.271 174.784 174.600 -0.145 0.000 1.152 81 S CA -0.965 57.083 58.200 -0.254 0.000 0.910 81 S CB 0.804 63.356 63.200 -1.080 0.000 1.105 81 S HN 0.891 nan 8.310 nan 0.000 0.465 82 W N 5.129 126.371 121.300 -0.097 0.000 2.363 82 W HA -0.084 4.580 4.660 0.008 0.000 0.296 82 W C 0.989 177.456 176.519 -0.086 0.000 1.212 82 W CA 0.919 58.222 57.345 -0.069 0.000 1.260 82 W CB -0.766 28.715 29.460 0.035 0.000 1.131 82 W HN 0.746 nan 8.180 nan 0.000 0.530 83 R N 1.012 120.882 120.500 -1.050 0.000 2.316 83 R HA -0.084 4.259 4.340 0.006 0.000 0.232 83 R C 1.998 178.025 176.300 -0.455 0.000 1.137 83 R CA 1.238 56.706 56.100 -1.053 0.000 1.012 83 R CB -0.347 29.347 30.300 -1.011 0.000 0.859 83 R HN 0.334 nan 8.270 nan 0.000 0.474 84 L N 0.201 121.248 121.223 -0.294 0.000 2.640 84 L HA 0.118 4.461 4.340 0.006 0.000 0.230 84 L C -0.131 176.786 176.870 0.078 0.000 1.123 84 L CA -0.410 54.373 54.840 -0.095 0.000 0.900 84 L CB 0.025 42.038 42.059 -0.076 0.000 1.146 84 L HN 0.051 nan 8.230 nan 0.000 0.484 85 N N 1.268 120.007 118.700 0.065 0.000 2.453 85 N HA -0.008 4.736 4.740 0.006 0.000 0.253 85 N C 0.234 175.861 175.510 0.196 0.000 1.252 85 N CA 0.086 53.175 53.050 0.065 0.000 0.917 85 N CB 0.437 38.707 38.487 -0.361 0.000 1.117 85 N HN 0.016 nan 8.380 nan 0.000 0.442 86 E N 0.896 121.072 120.200 -0.040 0.000 2.438 86 E HA -0.067 4.286 4.350 0.006 0.000 0.261 86 E C 0.093 176.865 176.600 0.287 0.000 1.103 86 E CA -0.341 56.093 56.400 0.056 0.000 0.959 86 E CB 0.572 30.165 29.700 -0.178 0.000 0.958 86 E HN 0.276 nan 8.360 nan 0.000 0.447 87 R N 3.152 123.737 120.500 0.142 0.000 2.640 87 R HA -0.086 4.258 4.340 0.006 0.000 0.270 87 R C -0.596 175.723 176.300 0.031 0.000 1.024 87 R CA 0.034 56.156 56.100 0.037 0.000 1.085 87 R CB 0.081 30.277 30.300 -0.173 0.000 0.963 87 R HN 0.704 nan 8.270 nan 0.000 0.426 88 H N 4.383 123.324 119.070 -0.215 0.000 2.800 88 H HA -0.009 4.550 4.556 0.006 0.000 0.291 88 H C -0.236 174.945 175.328 -0.245 0.000 1.076 88 H CA 0.172 56.005 56.048 -0.357 0.000 1.452 88 H CB 0.439 29.714 29.762 -0.812 0.000 1.461 88 H HN 0.580 nan 8.280 nan 0.000 0.488 89 Y N 4.025 124.149 120.300 -0.294 0.000 2.578 89 Y HA -0.003 4.550 4.550 0.006 0.000 0.297 89 Y C 1.876 177.642 175.900 -0.224 0.000 1.176 89 Y CA 0.938 58.882 58.100 -0.260 0.000 1.315 89 Y CB -0.037 38.261 38.460 -0.270 0.000 1.031 89 Y HN 1.097 nan 8.280 nan 0.000 0.524 90 G N 0.548 109.379 108.800 0.050 0.000 2.583 90 G HA2 -0.503 3.461 3.960 0.006 0.000 0.292 90 G HA3 -0.503 3.461 3.960 0.006 0.000 0.292 90 G C 0.919 175.856 174.900 0.062 0.000 1.203 90 G CA 0.652 45.813 45.100 0.102 0.000 0.987 90 G HN 0.344 nan 8.290 nan 0.000 0.554 91 D N -0.366 120.040 120.400 0.010 0.000 2.264 91 D HA 0.056 4.699 4.640 0.006 0.000 0.208 91 D C 2.484 178.817 176.300 0.055 0.000 0.966 91 D CA 0.879 54.907 54.000 0.047 0.000 0.864 91 D CB -0.154 40.664 40.800 0.030 0.000 0.933 91 D HN 0.223 nan 8.370 nan 0.000 0.499 92 L N 0.660 121.880 121.223 -0.006 0.000 2.622 92 L HA 0.046 4.390 4.340 0.006 0.000 0.233 92 L C 2.062 178.948 176.870 0.028 0.000 1.156 92 L CA 0.909 55.746 54.840 -0.004 0.000 0.866 92 L CB -0.585 41.308 42.059 -0.278 0.000 0.980 92 L HN 0.106 nan 8.230 nan 0.000 0.448 93 Q N -0.481 119.344 119.800 0.042 0.000 2.002 93 Q HA -0.105 4.239 4.340 0.006 0.000 0.204 93 Q C 1.366 177.345 176.000 -0.035 0.000 0.988 93 Q CA 1.465 57.321 55.803 0.089 0.000 0.843 93 Q CB -0.393 28.428 28.738 0.138 0.000 0.908 93 Q HN 0.545 nan 8.270 nan 0.000 0.420 94 G N 0.960 109.515 108.800 -0.408 0.000 3.741 94 G HA2 0.188 4.151 3.960 0.006 0.000 0.263 94 G HA3 0.188 4.151 3.960 0.006 0.000 0.263 94 G C -0.627 173.886 174.900 -0.645 0.000 1.175 94 G CA -0.181 44.171 45.100 -1.246 0.000 1.642 94 G HN -0.016 nan 8.290 nan 0.000 0.644 95 K N 0.888 121.089 120.400 -0.333 0.000 2.397 95 K HA 0.178 4.502 4.320 0.006 0.000 0.253 95 K C -1.058 175.390 176.600 -0.253 0.000 0.932 95 K CA -0.858 55.324 56.287 -0.174 0.000 0.795 95 K CB 2.168 34.711 32.500 0.072 0.000 1.159 95 K HN 0.185 nan 8.250 nan 0.000 0.424 96 D N 2.920 123.169 120.400 -0.252 0.000 2.458 96 D HA -0.023 4.621 4.640 0.006 0.000 0.243 96 D C 0.397 176.524 176.300 -0.289 0.000 1.146 96 D CA 0.592 54.420 54.000 -0.286 0.000 0.877 96 D CB 0.995 41.671 40.800 -0.207 0.000 1.176 96 D HN 0.441 nan 8.370 nan 0.000 0.461 97 K N 2.988 123.124 120.400 -0.440 0.000 2.001 97 K HA -0.135 4.189 4.320 0.006 0.000 0.208 97 K C 1.963 178.447 176.600 -0.193 0.000 1.048 97 K CA 1.280 57.295 56.287 -0.453 0.000 0.932 97 K CB -0.186 31.998 32.500 -0.526 0.000 0.715 97 K HN 0.495 nan 8.250 nan 0.000 0.437 98 A N 1.901 124.603 122.820 -0.197 0.000 1.978 98 A HA -0.237 4.087 4.320 0.006 0.000 0.220 98 A C 1.925 179.414 177.584 -0.158 0.000 1.170 98 A CA 1.657 53.585 52.037 -0.182 0.000 0.636 98 A CB -0.411 18.503 19.000 -0.144 0.000 0.810 98 A HN 0.351 nan 8.150 nan 0.000 0.448 99 E N -0.750 119.377 120.200 -0.121 0.000 2.046 99 E HA -0.115 4.238 4.350 0.006 0.000 0.190 99 E C 2.148 178.725 176.600 -0.038 0.000 0.982 99 E CA 1.566 57.915 56.400 -0.085 0.000 0.800 99 E CB -0.293 29.360 29.700 -0.078 0.000 0.756 99 E HN 0.812 nan 8.360 nan 0.000 0.449 100 T N 0.429 115.026 114.554 0.071 0.000 3.035 100 T HA -0.087 4.266 4.350 0.006 0.000 0.268 100 T C 1.862 176.720 174.700 0.263 0.000 1.109 100 T CA 0.494 62.780 62.100 0.311 0.000 1.119 100 T CB -0.078 69.187 68.868 0.663 0.000 0.900 100 T HN 0.026 nan 8.240 nan 0.000 0.503 101 L N 0.503 121.606 121.223 -0.200 0.000 2.156 101 L HA 0.221 4.564 4.340 0.006 0.000 0.208 101 L C 2.116 178.843 176.870 -0.240 0.000 1.095 101 L CA 1.447 55.888 54.840 -0.665 0.000 0.770 101 L CB -0.387 41.103 42.059 -0.949 0.000 0.914 101 L HN 0.065 nan 8.230 nan 0.000 0.439 102 K N -0.299 120.010 120.400 -0.152 0.000 2.044 102 K HA -0.097 4.227 4.320 0.006 0.000 0.204 102 K C 2.066 178.615 176.600 -0.085 0.000 1.045 102 K CA 1.052 57.277 56.287 -0.105 0.000 0.951 102 K CB -0.261 32.177 32.500 -0.104 0.000 0.738 102 K HN 0.195 nan 8.250 nan 0.000 0.443 103 K N 0.763 121.090 120.400 -0.122 0.000 2.015 103 K HA -0.146 4.177 4.320 0.006 0.000 0.216 103 K C -0.180 176.244 176.600 -0.292 0.000 1.052 103 K CA 1.369 57.494 56.287 -0.270 0.000 0.937 103 K CB -0.085 32.157 32.500 -0.430 0.000 0.719 103 K HN -0.076 nan 8.250 nan 0.000 0.446 104 F N 0.495 120.499 119.950 0.090 0.000 2.420 104 F HA 0.374 4.904 4.527 0.006 0.000 0.342 104 F C 0.827 176.672 175.800 0.074 0.000 1.113 104 F CA -0.749 57.320 58.000 0.115 0.000 1.059 104 F CB 1.510 40.642 39.000 0.219 0.000 1.128 104 F HN 0.033 nan 8.300 nan 0.000 0.475 105 G N 1.936 110.872 108.800 0.227 0.000 2.444 105 G HA2 0.191 4.154 3.960 0.006 0.000 0.268 105 G HA3 0.191 4.154 3.960 0.006 0.000 0.268 105 G C 0.717 175.706 174.900 0.149 0.000 1.203 105 G CA -0.418 44.759 45.100 0.128 0.000 0.835 105 G HN 0.680 nan 8.290 nan 0.000 0.543 106 E N 0.626 120.901 120.200 0.124 0.000 2.535 106 E HA -0.393 3.960 4.350 0.006 0.000 0.249 106 E C 1.856 178.515 176.600 0.098 0.000 1.106 106 E CA 2.255 58.740 56.400 0.141 0.000 1.212 106 E CB -0.339 29.414 29.700 0.088 0.000 1.058 106 E HN 0.914 nan 8.360 nan 0.000 0.469 107 E N 0.363 120.593 120.200 0.049 0.000 2.108 107 E HA -0.249 4.105 4.350 0.006 0.000 0.203 107 E C 1.966 178.502 176.600 -0.107 0.000 1.022 107 E CA 1.950 58.343 56.400 -0.012 0.000 0.823 107 E CB 0.149 29.849 29.700 0.000 0.000 0.744 107 E HN 0.019 nan 8.360 nan 0.000 0.456 108 K N -0.382 119.958 120.400 -0.099 0.000 2.099 108 K HA -0.038 4.286 4.320 0.006 0.000 0.203 108 K C 1.997 178.350 176.600 -0.413 0.000 1.047 108 K CA 0.747 56.787 56.287 -0.412 0.000 0.963 108 K CB -0.684 31.647 32.500 -0.281 0.000 0.759 108 K HN 0.180 nan 8.250 nan 0.000 0.451 109 F N 3.403 123.285 119.950 -0.113 0.000 2.046 109 F HA -0.232 4.298 4.527 0.006 0.000 0.297 109 F C 2.196 178.012 175.800 0.026 0.000 1.123 109 F CA 1.749 59.776 58.000 0.046 0.000 1.199 109 F CB -0.457 38.638 39.000 0.157 0.000 0.972 109 F HN 0.130 nan 8.300 nan 0.000 0.474 110 N N -0.152 118.624 118.700 0.126 0.000 2.166 110 N HA -0.196 4.547 4.740 0.006 0.000 0.186 110 N C 1.771 177.231 175.510 -0.083 0.000 1.019 110 N CA 2.213 55.277 53.050 0.023 0.000 0.856 110 N CB -0.319 38.226 38.487 0.096 0.000 0.993 110 N HN 0.555 nan 8.380 nan 0.000 0.426 111 T N -1.412 113.049 114.554 -0.154 0.000 2.701 111 T HA -0.127 4.227 4.350 0.006 0.000 0.263 111 T C 1.894 176.518 174.700 -0.127 0.000 1.040 111 T CA 0.929 62.926 62.100 -0.172 0.000 1.147 111 T CB -0.969 67.742 68.868 -0.261 0.000 0.865 111 T HN 0.085 nan 8.240 nan 0.000 0.426 112 Y N 2.276 122.475 120.300 -0.169 0.000 2.241 112 Y HA -0.007 4.546 4.550 0.006 0.000 0.286 112 Y C 2.855 178.624 175.900 -0.218 0.000 1.166 112 Y CA 0.501 58.473 58.100 -0.213 0.000 1.203 112 Y CB -0.610 37.690 38.460 -0.267 0.000 0.977 112 Y HN 0.246 nan 8.280 nan 0.000 0.529 113 R N -0.735 119.721 120.500 -0.074 0.000 2.093 113 R HA 0.015 4.358 4.340 0.006 0.000 0.224 113 R C 1.291 177.564 176.300 -0.044 0.000 1.101 113 R CA 0.911 56.965 56.100 -0.077 0.000 0.979 113 R CB 0.150 30.361 30.300 -0.148 0.000 0.877 113 R HN 0.114 nan 8.270 nan 0.000 0.441 114 R N -0.465 120.017 120.500 -0.030 0.000 2.549 114 R HA 0.182 4.526 4.340 0.006 0.000 0.344 114 R C 0.149 176.467 176.300 0.030 0.000 0.979 114 R CA -0.094 56.010 56.100 0.007 0.000 1.140 114 R CB 0.716 31.030 30.300 0.024 0.000 1.377 114 R HN -0.061 nan 8.270 nan 0.000 0.541 115 S N 0.436 116.143 115.700 0.010 0.000 2.562 115 S HA 0.080 4.554 4.470 0.006 0.000 0.281 115 S C 0.783 175.429 174.600 0.078 0.000 1.333 115 S CA -0.454 57.770 58.200 0.039 0.000 1.052 115 S CB 0.485 63.688 63.200 0.004 0.000 0.884 115 S HN 0.294 nan 8.310 nan 0.000 0.506 116 F N 3.385 123.316 119.950 -0.032 0.000 2.317 116 F HA 0.186 4.716 4.527 0.005 0.000 0.293 116 F C 1.939 177.721 175.800 -0.031 0.000 1.085 116 F CA 1.241 59.222 58.000 -0.032 0.000 1.390 116 F CB -0.009 38.976 39.000 -0.024 0.000 1.077 116 F HN 0.737 nan 8.300 nan 0.000 0.517 117 D N -0.041 120.387 120.400 0.048 0.000 2.301 117 D HA 0.043 4.687 4.640 0.006 0.000 0.206 117 D C -0.170 176.088 176.300 -0.070 0.000 0.979 117 D CA 0.556 54.532 54.000 -0.040 0.000 0.874 117 D CB 0.621 41.497 40.800 0.127 0.000 0.968 117 D HN 0.027 nan 8.370 nan 0.000 0.510 118 V N 4.100 123.993 119.914 -0.035 0.000 2.384 118 V HA 0.330 4.453 4.120 0.006 0.000 0.287 118 V C -2.070 174.015 176.094 -0.015 0.000 1.020 118 V CA -1.327 60.961 62.300 -0.020 0.000 0.850 118 V CB 1.761 33.593 31.823 0.014 0.000 0.987 118 V HN 0.063 nan 8.190 nan 0.000 0.436 119 P HA 0.468 nan 4.420 nan 0.000 0.278 119 P C -2.839 174.385 177.300 -0.126 0.000 1.258 119 P CA -1.964 61.077 63.100 -0.098 0.000 0.811 119 P CB 0.864 32.480 31.700 -0.139 0.000 1.063 120 P HA 0.286 nan 4.420 nan 0.000 0.274 120 P C -2.418 174.593 177.300 -0.482 0.000 1.260 120 P CA -1.383 61.282 63.100 -0.725 0.000 0.793 120 P CB -1.357 30.036 31.700 -0.511 0.000 1.048 121 P HA 0.157 nan 4.420 nan 0.000 0.271 121 P C -2.288 174.927 177.300 -0.141 0.000 1.216 121 P CA -1.181 61.778 63.100 -0.235 0.000 0.771 121 P CB -0.865 30.732 31.700 -0.172 0.000 0.864 122 P HA 0.101 nan 4.420 nan 0.000 0.271 122 P C -0.181 177.105 177.300 -0.023 0.000 1.216 122 P CA 0.226 63.282 63.100 -0.074 0.000 0.771 122 P CB 0.702 32.352 31.700 -0.083 0.000 0.864 123 I N 2.154 122.735 120.570 0.018 0.000 2.428 123 I HA 0.131 4.305 4.170 0.006 0.000 0.289 123 I C 0.462 176.605 176.117 0.042 0.000 1.019 123 I CA -0.351 60.991 61.300 0.070 0.000 1.351 123 I CB 0.626 38.722 38.000 0.160 0.000 1.412 123 I HN 0.273 nan 8.210 nan 0.000 0.513 124 D N 4.658 125.087 120.400 0.048 0.000 2.339 124 D HA 0.270 4.913 4.640 0.006 0.000 0.245 124 D C 0.944 177.262 176.300 0.031 0.000 1.115 124 D CA 0.328 54.345 54.000 0.027 0.000 0.917 124 D CB 1.760 42.577 40.800 0.028 0.000 1.192 124 D HN 0.614 nan 8.370 nan 0.000 0.428 125 A N 1.909 124.735 122.820 0.008 0.000 2.070 125 A HA -0.151 4.172 4.320 0.006 0.000 0.220 125 A C 2.057 179.646 177.584 0.008 0.000 1.159 125 A CA 1.924 53.964 52.037 0.006 0.000 0.656 125 A CB -0.782 18.212 19.000 -0.010 0.000 0.800 125 A HN 0.584 nan 8.150 nan 0.000 0.453 126 S N -0.299 115.406 115.700 0.009 0.000 2.387 126 S HA -0.027 4.447 4.470 0.006 0.000 0.226 126 S C 1.313 175.911 174.600 -0.004 0.000 1.026 126 S CA 0.736 58.938 58.200 0.002 0.000 0.972 126 S CB -0.886 62.318 63.200 0.007 0.000 0.814 126 S HN 0.639 nan 8.310 nan 0.000 0.477 127 S N 3.529 119.242 115.700 0.021 0.000 2.558 127 S HA 0.120 4.593 4.470 0.006 0.000 0.291 127 S C -1.449 173.100 174.600 -0.084 0.000 1.306 127 S CA -0.810 57.403 58.200 0.022 0.000 1.056 127 S CB 0.610 63.891 63.200 0.134 0.000 0.836 127 S HN 0.349 nan 8.310 nan 0.000 0.504 128 P HA 0.160 nan 4.420 nan 0.000 0.255 128 P C -0.208 176.686 177.300 -0.678 0.000 1.301 128 P CA 0.373 63.175 63.100 -0.496 0.000 0.817 128 P CB -0.200 31.128 31.700 -0.620 0.000 1.259 129 F N -0.986 119.043 119.950 0.132 0.000 2.735 129 F HA 0.287 4.817 4.527 0.006 0.000 0.308 129 F C 1.138 177.024 175.800 0.144 0.000 1.112 129 F CA -0.543 57.555 58.000 0.163 0.000 1.235 129 F CB 0.060 39.191 39.000 0.219 0.000 1.027 129 F HN -0.192 nan 8.300 nan 0.000 0.528 130 S N -0.016 115.802 115.700 0.196 0.000 2.578 130 S HA 0.358 4.831 4.470 0.006 0.000 0.283 130 S C 0.795 175.507 174.600 0.187 0.000 1.195 130 S CA -0.255 58.062 58.200 0.196 0.000 1.050 130 S CB 1.413 64.683 63.200 0.116 0.000 1.012 130 S HN 0.225 nan 8.310 nan 0.000 0.511 131 Q N 1.562 121.511 119.800 0.250 0.000 2.319 131 Q HA 0.255 4.598 4.340 0.006 0.000 0.209 131 Q C 0.054 176.164 176.000 0.184 0.000 0.884 131 Q CA 0.045 56.012 55.803 0.274 0.000 0.938 131 Q CB 0.151 29.181 28.738 0.487 0.000 1.098 131 Q HN 0.532 nan 8.270 nan 0.000 0.517 132 K N 1.103 121.555 120.400 0.087 0.000 2.441 132 K HA -0.021 4.303 4.320 0.006 0.000 0.273 132 K C 0.443 177.065 176.600 0.037 0.000 1.090 132 K CA 1.447 57.746 56.287 0.021 0.000 1.158 132 K CB -0.497 31.991 32.500 -0.020 0.000 0.847 132 K HN 0.455 nan 8.250 nan 0.000 0.483 133 G N 3.429 112.252 108.800 0.037 0.000 2.141 133 G HA2 -0.226 3.738 3.960 0.006 0.000 0.242 133 G HA3 -0.226 3.738 3.960 0.006 0.000 0.242 133 G C -0.071 174.852 174.900 0.039 0.000 0.982 133 G CA 0.249 45.361 45.100 0.021 0.000 0.662 133 G HN 0.779 nan 8.290 nan 0.000 0.527 134 D N 0.294 120.763 120.400 0.116 0.000 2.389 134 D HA 0.182 4.826 4.640 0.006 0.000 0.247 134 D C 1.332 177.618 176.300 -0.024 0.000 1.128 134 D CA 0.030 54.080 54.000 0.083 0.000 0.884 134 D CB 0.694 41.614 40.800 0.199 0.000 1.194 134 D HN 0.364 nan 8.370 nan 0.000 0.441 135 E N 3.124 123.267 120.200 -0.094 0.000 2.086 135 E HA -0.275 4.079 4.350 0.006 0.000 0.200 135 E C 1.891 178.362 176.600 -0.216 0.000 1.012 135 E CA 1.300 57.614 56.400 -0.144 0.000 0.812 135 E CB 0.107 29.739 29.700 -0.114 0.000 0.743 135 E HN 0.538 nan 8.360 nan 0.000 0.453 136 R N -0.637 119.656 120.500 -0.346 0.000 2.285 136 R HA -0.137 4.206 4.340 0.006 0.000 0.213 136 R C 0.443 176.440 176.300 -0.505 0.000 1.068 136 R CA 1.182 57.006 56.100 -0.460 0.000 1.004 136 R CB -0.227 29.695 30.300 -0.629 0.000 0.873 136 R HN 0.259 nan 8.270 nan 0.000 0.467 137 Y N 1.345 121.611 120.300 -0.057 0.000 2.696 137 Y HA 0.272 4.825 4.550 0.005 0.000 0.260 137 Y C 0.928 176.750 175.900 -0.130 0.000 1.165 137 Y CA -1.063 56.990 58.100 -0.079 0.000 1.189 137 Y CB 0.577 38.988 38.460 -0.083 0.000 1.180 137 Y HN 0.116 nan 8.280 nan 0.000 0.538 138 K N -1.516 118.797 120.400 -0.144 0.000 2.432 138 K HA -0.022 4.301 4.320 0.006 0.000 0.196 138 K C 0.086 176.453 176.600 -0.388 0.000 1.038 138 K CA 1.196 57.305 56.287 -0.297 0.000 0.986 138 K CB -0.201 32.039 32.500 -0.434 0.000 0.782 138 K HN 0.197 nan 8.250 nan 0.000 0.485 139 Y N 0.974 121.290 120.300 0.027 0.000 2.485 139 Y HA 0.263 4.816 4.550 0.006 0.000 0.260 139 Y C 0.118 176.045 175.900 0.046 0.000 1.173 139 Y CA -0.867 57.254 58.100 0.034 0.000 1.252 139 Y CB 0.675 39.157 38.460 0.038 0.000 1.123 139 Y HN -0.198 nan 8.280 nan 0.000 0.524 140 V N 0.350 120.330 119.914 0.109 0.000 2.630 140 V HA 0.129 4.253 4.120 0.006 0.000 0.305 140 V C -0.179 175.905 176.094 -0.017 0.000 1.046 140 V CA -1.406 60.922 62.300 0.046 0.000 0.934 140 V CB 1.714 33.474 31.823 -0.105 0.000 1.003 140 V HN -0.015 nan 8.190 nan 0.000 0.451 141 D N 5.253 125.648 120.400 -0.009 0.000 2.502 141 D HA 0.022 4.666 4.640 0.006 0.000 0.249 141 D C -1.538 174.708 176.300 -0.090 0.000 1.188 141 D CA -1.066 52.919 54.000 -0.026 0.000 0.890 141 D CB 1.478 42.279 40.800 0.002 0.000 1.140 141 D HN 0.218 nan 8.370 nan 0.000 0.505 142 P HA -0.130 nan 4.420 nan 0.000 0.217 142 P C 0.738 177.963 177.300 -0.124 0.000 1.148 142 P CA 0.899 63.938 63.100 -0.102 0.000 0.828 142 P CB 0.163 31.820 31.700 -0.071 0.000 0.783 143 N N -0.919 117.724 118.700 -0.095 0.000 2.512 143 N HA -0.061 4.683 4.740 0.006 0.000 0.183 143 N C 1.538 176.979 175.510 -0.115 0.000 1.073 143 N CA 0.546 53.540 53.050 -0.093 0.000 0.911 143 N CB -0.265 38.188 38.487 -0.056 0.000 0.964 143 N HN 0.107 nan 8.380 nan 0.000 0.447 144 V N 0.947 120.774 119.914 -0.146 0.000 2.992 144 V HA 0.053 4.177 4.120 0.006 0.000 0.250 144 V C 0.357 176.272 176.094 -0.299 0.000 1.090 144 V CA 0.237 62.446 62.300 -0.151 0.000 1.101 144 V CB -0.002 31.779 31.823 -0.069 0.000 0.743 144 V HN 0.026 nan 8.190 nan 0.000 0.468 145 L N 3.934 124.900 121.223 -0.427 0.000 2.534 145 L HA 0.232 4.576 4.340 0.006 0.000 0.271 145 L C -1.758 174.804 176.870 -0.513 0.000 1.178 145 L CA -1.155 53.349 54.840 -0.560 0.000 0.907 145 L CB -0.442 41.321 42.059 -0.493 0.000 1.164 145 L HN 0.254 nan 8.230 nan 0.000 0.482 146 P HA 0.173 nan 4.420 nan 0.000 0.275 146 P C -0.134 176.569 177.300 -0.995 0.000 1.228 146 P CA -0.344 62.368 63.100 -0.646 0.000 0.786 146 P CB 1.352 32.721 31.700 -0.552 0.000 0.927 147 E N 0.139 119.891 120.200 -0.746 0.000 2.489 147 E HA 0.109 4.463 4.350 0.006 0.000 0.204 147 E C -0.125 176.183 176.600 -0.486 0.000 1.006 147 E CA 0.430 56.391 56.400 -0.732 0.000 0.936 147 E CB 0.589 30.084 29.700 -0.341 0.000 1.002 147 E HN 0.605 nan 8.360 nan 0.000 0.488 148 T N -0.667 113.652 114.554 -0.391 0.000 2.830 148 T HA 0.445 4.799 4.350 0.006 0.000 0.322 148 T C -0.969 173.598 174.700 -0.222 0.000 1.501 148 T CA -0.997 61.007 62.100 -0.160 0.000 1.036 148 T CB 2.460 71.231 68.868 -0.162 0.000 1.379 148 T HN -0.133 nan 8.240 nan 0.000 0.493 149 E N 0.439 120.522 120.200 -0.197 0.000 2.372 149 E HA 0.602 4.955 4.350 0.006 0.000 0.279 149 E C -0.933 175.532 176.600 -0.225 0.000 0.946 149 E CA -0.966 55.313 56.400 -0.201 0.000 0.769 149 E CB 2.432 32.030 29.700 -0.171 0.000 1.230 149 E HN 0.799 nan 8.360 nan 0.000 0.442 150 S N 1.432 117.001 115.700 -0.219 0.000 2.745 150 S HA 0.391 4.864 4.470 0.006 0.000 0.292 150 S C 0.996 175.431 174.600 -0.275 0.000 1.133 150 S CA -0.901 57.151 58.200 -0.246 0.000 0.998 150 S CB 1.104 64.147 63.200 -0.262 0.000 1.087 150 S HN 0.597 nan 8.310 nan 0.000 0.551 151 L N 0.578 121.621 121.223 -0.301 0.000 2.046 151 L HA -0.112 4.232 4.340 0.006 0.000 0.208 151 L C 2.820 179.448 176.870 -0.404 0.000 1.077 151 L CA 1.753 56.441 54.840 -0.252 0.000 0.747 151 L CB -1.032 40.963 42.059 -0.106 0.000 0.896 151 L HN 0.990 nan 8.230 nan 0.000 0.432 152 A N -0.034 122.273 122.820 -0.855 0.000 1.884 152 A HA -0.294 4.029 4.320 0.006 0.000 0.219 152 A C 2.043 179.416 177.584 -0.352 0.000 1.197 152 A CA 2.025 53.530 52.037 -0.887 0.000 0.637 152 A CB -0.839 17.567 19.000 -0.989 0.000 0.827 152 A HN 0.374 nan 8.150 nan 0.000 0.450 153 L N -0.637 120.420 121.223 -0.277 0.000 2.046 153 L HA -0.122 4.222 4.340 0.006 0.000 0.208 153 L C 2.653 179.463 176.870 -0.100 0.000 1.077 153 L CA 1.452 56.201 54.840 -0.153 0.000 0.747 153 L CB -0.884 41.087 42.059 -0.146 0.000 0.896 153 L HN 0.220 nan 8.230 nan 0.000 0.432 154 V N -0.276 119.572 119.914 -0.109 0.000 2.287 154 V HA -0.309 3.815 4.120 0.006 0.000 0.248 154 V C 2.400 178.456 176.094 -0.063 0.000 1.053 154 V CA 1.931 64.198 62.300 -0.055 0.000 1.027 154 V CB -0.405 31.394 31.823 -0.040 0.000 0.646 154 V HN 0.342 nan 8.190 nan 0.000 0.447 155 I N 0.103 120.631 120.570 -0.070 0.000 2.335 155 I HA -0.233 3.941 4.170 0.006 0.000 0.251 155 I C 2.135 178.228 176.117 -0.039 0.000 1.129 155 I CA 1.418 62.693 61.300 -0.043 0.000 1.402 155 I CB -0.486 37.527 38.000 0.021 0.000 1.069 155 I HN 0.340 nan 8.210 nan 0.000 0.424 156 D N 1.007 121.382 120.400 -0.041 0.000 2.123 156 D HA -0.138 4.505 4.640 0.006 0.000 0.200 156 D C 2.182 178.469 176.300 -0.022 0.000 0.976 156 D CA 1.128 55.117 54.000 -0.018 0.000 0.831 156 D CB -0.108 40.681 40.800 -0.018 0.000 0.974 156 D HN 0.386 nan 8.370 nan 0.000 0.469 157 R N 0.320 120.792 120.500 -0.047 0.000 2.275 157 R HA 0.171 4.515 4.340 0.006 0.000 0.199 157 R C 1.962 178.114 176.300 -0.246 0.000 0.989 157 R CA 0.391 56.428 56.100 -0.106 0.000 1.016 157 R CB -0.843 29.425 30.300 -0.052 0.000 0.918 157 R HN 0.215 nan 8.270 nan 0.000 0.473 158 L N -0.301 120.821 121.223 -0.168 0.000 2.168 158 L HA 0.208 4.552 4.340 0.006 0.000 0.203 158 L C 1.852 178.691 176.870 -0.050 0.000 1.078 158 L CA 0.809 55.559 54.840 -0.150 0.000 0.780 158 L CB -0.104 41.883 42.059 -0.120 0.000 0.939 158 L HN 0.196 nan 8.230 nan 0.000 0.451 159 L N 0.758 121.950 121.223 -0.051 0.000 2.021 159 L HA -0.190 4.153 4.340 0.006 0.000 0.215 159 L C -0.352 176.557 176.870 0.064 0.000 1.074 159 L CA 1.867 56.698 54.840 -0.015 0.000 0.760 159 L CB -1.905 40.137 42.059 -0.028 0.000 0.889 159 L HN 0.335 nan 8.230 nan 0.000 0.433 160 P HA -0.223 nan 4.420 nan 0.000 0.222 160 P C 1.180 178.505 177.300 0.041 0.000 1.147 160 P CA 1.466 64.590 63.100 0.040 0.000 0.790 160 P CB -0.080 31.647 31.700 0.044 0.000 0.780 161 Y N -0.036 120.220 120.300 -0.074 0.000 2.206 161 Y HA -0.098 4.457 4.550 0.009 0.000 0.292 161 Y C 2.609 178.450 175.900 -0.099 0.000 1.123 161 Y CA 1.078 59.119 58.100 -0.099 0.000 1.142 161 Y CB -0.949 37.424 38.460 -0.146 0.000 1.006 161 Y HN -0.059 nan 8.280 nan 0.000 0.518 162 W N 1.398 122.589 121.300 -0.181 0.000 2.335 162 W HA -0.274 4.392 4.660 0.010 0.000 0.311 162 W C 1.715 178.070 176.519 -0.274 0.000 1.213 162 W CA 2.265 59.442 57.345 -0.279 0.000 1.274 162 W CB -0.444 28.857 29.460 -0.265 0.000 1.148 162 W HN 0.246 nan 8.180 nan 0.000 0.498 163 Q N 0.012 119.652 119.800 -0.267 0.000 2.096 163 Q HA -0.219 4.125 4.340 0.006 0.000 0.204 163 Q C 1.723 177.526 176.000 -0.329 0.000 0.982 163 Q CA 2.171 57.784 55.803 -0.317 0.000 0.850 163 Q CB -0.222 28.472 28.738 -0.072 0.000 0.901 163 Q HN 0.208 nan 8.270 nan 0.000 0.422 164 D N -1.084 119.151 120.400 -0.276 0.000 2.369 164 D HA -0.020 4.624 4.640 0.006 0.000 0.231 164 D C 1.932 178.051 176.300 -0.303 0.000 0.967 164 D CA 0.644 54.502 54.000 -0.236 0.000 0.905 164 D CB 0.132 40.845 40.800 -0.145 0.000 1.044 164 D HN 0.008 nan 8.370 nan 0.000 0.487 165 V N 1.168 120.819 119.914 -0.439 0.000 2.283 165 V HA -0.044 4.079 4.120 0.006 0.000 0.239 165 V C 2.482 178.259 176.094 -0.528 0.000 1.035 165 V CA 0.814 62.811 62.300 -0.505 0.000 1.018 165 V CB -0.443 30.857 31.823 -0.871 0.000 0.658 165 V HN 0.084 nan 8.190 nan 0.000 0.459 166 I N 1.099 121.201 120.570 -0.781 0.000 2.226 166 I HA -0.191 3.982 4.170 0.006 0.000 0.245 166 I C 2.740 178.492 176.117 -0.608 0.000 1.100 166 I CA 1.427 62.287 61.300 -0.732 0.000 1.374 166 I CB -0.721 36.857 38.000 -0.702 0.000 1.057 166 I HN 0.288 nan 8.210 nan 0.000 0.413 167 A N 1.120 123.465 122.820 -0.791 0.000 1.948 167 A HA -0.299 4.025 4.320 0.006 0.000 0.220 167 A C 2.406 179.756 177.584 -0.390 0.000 1.177 167 A CA 2.224 53.830 52.037 -0.719 0.000 0.636 167 A CB -0.590 17.986 19.000 -0.706 0.000 0.815 167 A HN 0.413 nan 8.150 nan 0.000 0.449 168 K N -0.642 119.580 120.400 -0.297 0.000 2.025 168 K HA -0.184 4.139 4.320 0.006 0.000 0.207 168 K C 1.414 177.944 176.600 -0.118 0.000 1.049 168 K CA 1.669 57.852 56.287 -0.174 0.000 0.933 168 K CB -0.193 32.226 32.500 -0.136 0.000 0.714 168 K HN 0.383 nan 8.250 nan 0.000 0.438 169 D N 0.627 120.971 120.400 -0.093 0.000 2.144 169 D HA -0.141 4.502 4.640 0.006 0.000 0.200 169 D C 1.906 178.181 176.300 -0.042 0.000 0.978 169 D CA 0.683 54.669 54.000 -0.024 0.000 0.833 169 D CB -0.033 40.809 40.800 0.069 0.000 0.961 169 D HN 0.115 nan 8.370 nan 0.000 0.470 170 L N 0.656 121.818 121.223 -0.102 0.000 2.017 170 L HA -0.084 4.260 4.340 0.006 0.000 0.208 170 L C 2.313 179.138 176.870 -0.074 0.000 1.073 170 L CA 1.244 56.029 54.840 -0.092 0.000 0.745 170 L CB -0.934 41.014 42.059 -0.185 0.000 0.894 170 L HN 0.058 nan 8.230 nan 0.000 0.432 171 L N -1.495 119.664 121.223 -0.107 0.000 2.551 171 L HA -0.073 4.271 4.340 0.006 0.000 0.228 171 L C 1.639 178.481 176.870 -0.046 0.000 1.153 171 L CA 0.307 55.101 54.840 -0.077 0.000 0.851 171 L CB -0.312 41.687 42.059 -0.100 0.000 0.959 171 L HN 0.134 nan 8.230 nan 0.000 0.451 172 S N -0.538 115.139 115.700 -0.038 0.000 2.557 172 S HA 0.245 4.719 4.470 0.006 0.000 0.223 172 S C 1.415 176.016 174.600 0.001 0.000 0.969 172 S CA 0.519 58.708 58.200 -0.018 0.000 0.927 172 S CB 0.708 63.899 63.200 -0.015 0.000 0.806 172 S HN 0.584 nan 8.310 nan 0.000 0.489 173 G N 1.616 110.418 108.800 0.004 0.000 2.143 173 G HA2 -0.254 3.710 3.960 0.006 0.000 0.249 173 G HA3 -0.254 3.710 3.960 0.006 0.000 0.249 173 G C -0.103 174.818 174.900 0.035 0.000 0.981 173 G CA -0.077 45.036 45.100 0.021 0.000 0.665 173 G HN 0.374 nan 8.290 nan 0.000 0.528 174 K N 1.764 122.182 120.400 0.030 0.000 2.276 174 K HA 0.531 4.854 4.320 0.006 0.000 0.285 174 K C 0.599 177.229 176.600 0.051 0.000 1.062 174 K CA 0.090 56.404 56.287 0.044 0.000 0.918 174 K CB 0.776 33.300 32.500 0.041 0.000 1.055 174 K HN 0.105 nan 8.250 nan 0.000 0.477 175 T N 2.636 117.226 114.554 0.060 0.000 2.799 175 T HA 0.145 4.499 4.350 0.006 0.000 0.296 175 T C -0.396 174.344 174.700 0.066 0.000 0.947 175 T CA -0.483 61.655 62.100 0.064 0.000 1.141 175 T CB 0.303 69.213 68.868 0.069 0.000 0.891 175 T HN 0.377 nan 8.240 nan 0.000 0.533 176 V N 5.169 125.137 119.914 0.090 0.000 2.435 176 V HA 0.721 4.845 4.120 0.006 0.000 0.290 176 V C -0.378 175.793 176.094 0.129 0.000 1.030 176 V CA -1.125 61.257 62.300 0.136 0.000 0.881 176 V CB 1.466 33.429 31.823 0.235 0.000 0.983 176 V HN 0.951 nan 8.190 nan 0.000 0.445 177 M N 7.091 126.760 119.600 0.114 0.000 2.300 177 M HA 0.640 5.123 4.480 0.006 0.000 0.348 177 M C -1.528 174.855 176.300 0.138 0.000 1.151 177 M CA -0.461 54.890 55.300 0.085 0.000 1.046 177 M CB 1.298 33.914 32.600 0.026 0.000 1.647 177 M HN 0.736 nan 8.290 nan 0.000 0.451 178 I N 4.116 124.754 120.570 0.113 0.000 2.465 178 I HA 0.536 4.709 4.170 0.006 0.000 0.291 178 I C -0.555 175.595 176.117 0.056 0.000 1.014 178 I CA -0.877 60.499 61.300 0.127 0.000 1.093 178 I CB 2.091 40.158 38.000 0.111 0.000 1.267 178 I HN 0.832 nan 8.210 nan 0.000 0.431 179 A N 5.238 128.078 122.820 0.034 0.000 2.316 179 A HA 0.876 5.199 4.320 0.006 0.000 0.324 179 A C -0.171 177.343 177.584 -0.117 0.000 1.375 179 A CA -0.154 51.867 52.037 -0.026 0.000 0.882 179 A CB 0.646 19.631 19.000 -0.025 0.000 1.152 179 A HN 0.880 nan 8.150 nan 0.000 0.512 180 A N 2.305 125.027 122.820 -0.163 0.000 3.886 180 A HA 0.932 5.255 4.320 0.006 0.000 0.217 180 A C -0.394 176.909 177.584 -0.469 0.000 0.876 180 A CA -0.489 51.325 52.037 -0.371 0.000 0.726 180 A CB 0.746 19.681 19.000 -0.108 0.000 1.479 180 A HN 0.795 nan 8.150 nan 0.000 0.792 181 H N -1.655 117.505 119.070 0.150 0.000 2.834 181 H HA 0.429 4.989 4.556 0.007 0.000 0.369 181 H C 1.381 176.771 175.328 0.103 0.000 1.174 181 H CA -0.240 55.926 56.048 0.197 0.000 1.165 181 H CB 1.206 31.106 29.762 0.230 0.000 1.820 181 H HN 0.842 nan 8.280 nan 0.000 0.558 182 G N 1.046 109.965 108.800 0.198 0.000 2.681 182 G HA2 -0.389 3.574 3.960 0.006 0.000 0.220 182 G HA3 -0.389 3.574 3.960 0.006 0.000 0.220 182 G C 1.236 176.199 174.900 0.106 0.000 1.210 182 G CA 1.246 46.417 45.100 0.117 0.000 0.783 182 G HN 0.563 nan 8.290 nan 0.000 0.609 183 N N 0.606 119.372 118.700 0.111 0.000 2.120 183 N HA -0.071 4.673 4.740 0.006 0.000 0.188 183 N C 2.576 178.122 175.510 0.060 0.000 1.024 183 N CA 1.429 54.518 53.050 0.065 0.000 0.852 183 N CB -0.444 38.056 38.487 0.022 0.000 1.003 183 N HN 0.314 nan 8.380 nan 0.000 0.424 184 S N 1.157 116.914 115.700 0.095 0.000 2.383 184 S HA 0.062 4.536 4.470 0.006 0.000 0.227 184 S C 2.183 176.791 174.600 0.013 0.000 1.026 184 S CA 0.545 58.779 58.200 0.058 0.000 0.981 184 S CB -0.123 63.139 63.200 0.104 0.000 0.818 184 S HN 0.219 nan 8.310 nan 0.000 0.472 185 L N 0.823 122.068 121.223 0.036 0.000 2.072 185 L HA 0.012 4.355 4.340 0.006 0.000 0.205 185 L C 2.735 179.611 176.870 0.011 0.000 1.079 185 L CA 1.049 55.897 54.840 0.013 0.000 0.752 185 L CB -0.347 41.738 42.059 0.043 0.000 0.906 185 L HN 0.174 nan 8.230 nan 0.000 0.436 186 R N -0.091 120.432 120.500 0.038 0.000 2.075 186 R HA -0.089 4.254 4.340 0.006 0.000 0.232 186 R C 2.356 178.668 176.300 0.021 0.000 1.126 186 R CA 1.228 57.355 56.100 0.046 0.000 0.963 186 R CB -0.720 29.617 30.300 0.062 0.000 0.858 186 R HN 0.420 nan 8.270 nan 0.000 0.435 187 G N 1.215 110.021 108.800 0.011 0.000 2.450 187 G HA2 -0.252 3.711 3.960 0.006 0.000 0.220 187 G HA3 -0.252 3.711 3.960 0.006 0.000 0.220 187 G C 1.295 176.152 174.900 -0.072 0.000 1.130 187 G CA 0.420 45.520 45.100 0.000 0.000 0.760 187 G HN 0.151 nan 8.290 nan 0.000 0.557 188 L N 0.415 121.551 121.223 -0.147 0.000 2.162 188 L HA 0.187 4.530 4.340 0.006 0.000 0.205 188 L C 2.904 179.585 176.870 -0.317 0.000 1.086 188 L CA 0.972 55.616 54.840 -0.327 0.000 0.778 188 L CB -0.370 41.438 42.059 -0.417 0.000 0.928 188 L HN 0.060 nan 8.230 nan 0.000 0.446 189 V N 0.271 120.081 119.914 -0.173 0.000 2.332 189 V HA -0.348 3.776 4.120 0.006 0.000 0.248 189 V C 2.642 178.702 176.094 -0.057 0.000 1.055 189 V CA 2.160 64.407 62.300 -0.088 0.000 1.038 189 V CB -0.709 31.180 31.823 0.110 0.000 0.651 189 V HN 0.559 nan 8.190 nan 0.000 0.450 190 K N -0.648 119.737 120.400 -0.024 0.000 2.103 190 K HA -0.281 4.042 4.320 0.006 0.000 0.207 190 K C 2.322 178.906 176.600 -0.026 0.000 1.048 190 K CA 1.912 58.194 56.287 -0.008 0.000 0.930 190 K CB -0.362 32.152 32.500 0.023 0.000 0.716 190 K HN 0.638 nan 8.250 nan 0.000 0.444 191 H N 0.868 119.841 119.070 -0.161 0.000 2.363 191 H HA -0.046 4.513 4.556 0.005 0.000 0.301 191 H C 2.017 177.227 175.328 -0.196 0.000 1.074 191 H CA 1.622 57.563 56.048 -0.178 0.000 1.354 191 H CB 0.029 29.636 29.762 -0.259 0.000 1.397 191 H HN 0.211 nan 8.280 nan 0.000 0.516 192 L N 0.327 121.481 121.223 -0.114 0.000 2.056 192 L HA -0.113 4.231 4.340 0.006 0.000 0.207 192 L C 2.189 178.992 176.870 -0.112 0.000 1.078 192 L CA 1.455 56.184 54.840 -0.184 0.000 0.749 192 L CB -0.246 41.507 42.059 -0.509 0.000 0.901 192 L HN 0.254 nan 8.230 nan 0.000 0.433 193 E N -0.491 119.669 120.200 -0.067 0.000 2.474 193 E HA 0.080 4.434 4.350 0.006 0.000 0.194 193 E C 1.180 177.761 176.600 -0.033 0.000 1.041 193 E CA 0.433 56.833 56.400 0.000 0.000 0.874 193 E CB 0.395 30.138 29.700 0.072 0.000 0.914 193 E HN 0.502 nan 8.360 nan 0.000 0.498 194 G N 2.183 110.936 108.800 -0.078 0.000 2.179 194 G HA2 -0.307 3.657 3.960 0.006 0.000 0.257 194 G HA3 -0.307 3.657 3.960 0.006 0.000 0.257 194 G C 0.273 175.132 174.900 -0.069 0.000 1.010 194 G CA 0.049 45.093 45.100 -0.092 0.000 0.736 194 G HN 0.227 nan 8.290 nan 0.000 0.513 195 I N 1.549 122.089 120.570 -0.051 0.000 2.815 195 I HA 0.089 4.263 4.170 0.006 0.000 0.291 195 I C 1.370 177.432 176.117 -0.093 0.000 1.209 195 I CA 0.320 61.590 61.300 -0.051 0.000 1.431 195 I CB 0.541 38.525 38.000 -0.026 0.000 1.351 195 I HN 0.258 nan 8.210 nan 0.000 0.585 196 S N 4.213 119.849 115.700 -0.106 0.000 2.600 196 S HA 0.041 4.514 4.470 0.006 0.000 0.265 196 S C 0.661 175.104 174.600 -0.262 0.000 1.325 196 S CA -0.799 57.305 58.200 -0.159 0.000 1.002 196 S CB 0.799 63.926 63.200 -0.122 0.000 0.921 196 S HN 0.560 nan 8.310 nan 0.000 0.554 197 D N 1.540 121.695 120.400 -0.409 0.000 2.149 197 D HA -0.063 4.580 4.640 0.006 0.000 0.198 197 D C 1.916 177.971 176.300 -0.408 0.000 0.990 197 D CA 1.507 55.059 54.000 -0.748 0.000 0.839 197 D CB -0.477 39.795 40.800 -0.879 0.000 0.948 197 D HN 0.595 nan 8.370 nan 0.000 0.460 198 A N 0.438 123.123 122.820 -0.226 0.000 2.016 198 A HA -0.087 4.236 4.320 0.006 0.000 0.217 198 A C 1.543 179.080 177.584 -0.078 0.000 1.162 198 A CA 1.235 53.202 52.037 -0.116 0.000 0.662 198 A CB -0.135 18.815 19.000 -0.083 0.000 0.812 198 A HN 0.053 nan 8.150 nan 0.000 0.450 199 D N -0.681 119.666 120.400 -0.087 0.000 2.271 199 D HA -0.009 4.635 4.640 0.006 0.000 0.206 199 D C 1.531 177.812 176.300 -0.032 0.000 0.967 199 D CA 0.313 54.284 54.000 -0.049 0.000 0.867 199 D CB -0.129 40.644 40.800 -0.045 0.000 0.960 199 D HN 0.316 nan 8.370 nan 0.000 0.509 200 I N 1.341 121.881 120.570 -0.050 0.000 2.335 200 I HA -0.199 3.975 4.170 0.006 0.000 0.251 200 I C 1.947 178.085 176.117 0.035 0.000 1.129 200 I CA 0.714 62.013 61.300 -0.001 0.000 1.402 200 I CB -0.407 37.601 38.000 0.014 0.000 1.069 200 I HN -0.012 nan 8.210 nan 0.000 0.424 201 A N -0.841 121.999 122.820 0.033 0.000 2.178 201 A HA -0.174 4.150 4.320 0.006 0.000 0.218 201 A C 2.151 179.757 177.584 0.036 0.000 1.157 201 A CA 1.323 53.388 52.037 0.046 0.000 0.689 201 A CB -0.455 18.571 19.000 0.044 0.000 0.787 201 A HN 0.295 nan 8.150 nan 0.000 0.465 202 K N -0.966 119.449 120.400 0.025 0.000 2.166 202 K HA 0.195 4.518 4.320 0.006 0.000 0.201 202 K C 0.621 177.239 176.600 0.030 0.000 1.052 202 K CA -0.054 56.247 56.287 0.024 0.000 0.969 202 K CB -0.446 32.063 32.500 0.014 0.000 0.761 202 K HN 0.460 nan 8.250 nan 0.000 0.459 203 L N 1.290 122.534 121.223 0.035 0.000 2.461 203 L HA 0.165 4.508 4.340 0.006 0.000 0.272 203 L C -0.539 176.361 176.870 0.051 0.000 1.197 203 L CA 0.625 55.492 54.840 0.046 0.000 0.836 203 L CB 0.416 42.508 42.059 0.055 0.000 1.105 203 L HN 0.168 nan 8.230 nan 0.000 0.477 204 N N 4.058 122.789 118.700 0.052 0.000 2.367 204 N HA 0.395 5.138 4.740 0.006 0.000 0.278 204 N C -1.670 173.875 175.510 0.058 0.000 1.117 204 N CA -0.470 52.610 53.050 0.051 0.000 0.867 204 N CB 1.656 40.165 38.487 0.036 0.000 1.649 204 N HN 0.585 nan 8.380 nan 0.000 0.479 205 I N 3.566 124.181 120.570 0.076 0.000 2.362 205 I HA 0.333 4.507 4.170 0.006 0.000 0.289 205 I C -1.858 174.293 176.117 0.057 0.000 0.994 205 I CA -1.982 59.391 61.300 0.120 0.000 1.158 205 I CB 2.139 40.238 38.000 0.166 0.000 1.315 205 I HN 0.262 nan 8.210 nan 0.000 0.451 206 P HA 0.005 nan 4.420 nan 0.000 0.265 206 P C -0.205 177.101 177.300 0.011 0.000 1.193 206 P CA -0.105 62.970 63.100 -0.042 0.000 0.765 206 P CB 0.305 31.913 31.700 -0.154 0.000 0.823 207 T N -0.744 113.804 114.554 -0.010 0.000 2.870 207 T HA 0.416 4.770 4.350 0.006 0.000 0.300 207 T C 1.246 175.952 174.700 0.009 0.000 0.989 207 T CA 0.332 62.422 62.100 -0.017 0.000 1.139 207 T CB 0.067 68.904 68.868 -0.051 0.000 0.920 207 T HN 0.829 nan 8.240 nan 0.000 0.537 208 G N 2.927 111.743 108.800 0.027 0.000 2.175 208 G HA2 -0.195 3.769 3.960 0.006 0.000 0.244 208 G HA3 -0.195 3.769 3.960 0.006 0.000 0.244 208 G C 0.026 174.959 174.900 0.055 0.000 0.982 208 G CA -0.042 45.082 45.100 0.040 0.000 0.641 208 G HN 0.889 nan 8.290 nan 0.000 0.527 209 I N 1.997 122.619 120.570 0.087 0.000 2.354 209 I HA 0.326 4.499 4.170 0.006 0.000 0.286 209 I C -2.227 173.980 176.117 0.150 0.000 1.007 209 I CA -2.434 58.946 61.300 0.134 0.000 1.167 209 I CB 1.954 40.061 38.000 0.179 0.000 1.320 209 I HN -0.174 nan 8.210 nan 0.000 0.458 210 P HA 0.073 nan 4.420 nan 0.000 0.266 210 P C -0.856 176.364 177.300 -0.133 0.000 1.195 210 P CA -0.026 63.064 63.100 -0.016 0.000 0.768 210 P CB 0.679 32.364 31.700 -0.025 0.000 0.838 211 L N 3.885 124.956 121.223 -0.254 0.000 2.343 211 L HA 0.399 4.742 4.340 0.006 0.000 0.278 211 L C -0.893 175.679 176.870 -0.497 0.000 0.996 211 L CA -0.957 53.536 54.840 -0.578 0.000 0.831 211 L CB 1.525 43.217 42.059 -0.611 0.000 1.232 211 L HN 0.060 nan 8.230 nan 0.000 0.413 212 V N 4.840 124.299 119.914 -0.757 0.000 2.539 212 V HA 0.430 4.554 4.120 0.006 0.000 0.292 212 V C -0.661 174.967 176.094 -0.776 0.000 1.045 212 V CA -0.300 61.575 62.300 -0.709 0.000 0.945 212 V CB 1.693 32.953 31.823 -0.938 0.000 0.993 212 V HN 0.467 nan 8.190 nan 0.000 0.464 213 F N 1.872 121.623 119.950 -0.331 0.000 2.539 213 F HA 0.465 4.994 4.527 0.004 0.000 0.328 213 F C 0.192 175.950 175.800 -0.070 0.000 1.148 213 F CA -0.594 57.298 58.000 -0.181 0.000 0.940 213 F CB 1.853 40.788 39.000 -0.109 0.000 1.194 213 F HN 0.443 nan 8.300 nan 0.000 0.438 214 E N 4.013 124.325 120.200 0.186 0.000 2.227 214 E HA 0.622 4.975 4.350 0.006 0.000 0.282 214 E C -1.079 175.622 176.600 0.168 0.000 1.015 214 E CA -0.187 56.309 56.400 0.160 0.000 0.823 214 E CB 0.984 30.780 29.700 0.161 0.000 1.081 214 E HN 0.471 nan 8.360 nan 0.000 0.396 215 L N 2.634 123.935 121.223 0.130 0.000 2.323 215 L HA 0.510 4.854 4.340 0.006 0.000 0.265 215 L C -0.310 176.608 176.870 0.080 0.000 1.012 215 L CA -1.263 53.644 54.840 0.112 0.000 0.820 215 L CB 1.627 43.754 42.059 0.114 0.000 1.334 215 L HN 0.570 nan 8.230 nan 0.000 0.427 216 D N -0.956 119.485 120.400 0.069 0.000 2.529 216 D HA 0.185 4.828 4.640 0.006 0.000 0.273 216 D C 0.514 176.835 176.300 0.035 0.000 1.197 216 D CA -0.592 53.437 54.000 0.049 0.000 1.070 216 D CB 0.556 41.383 40.800 0.044 0.000 1.134 216 D HN 0.500 nan 8.370 nan 0.000 0.590 217 E N -0.710 119.504 120.200 0.023 0.000 2.267 217 E HA -0.154 4.199 4.350 0.006 0.000 0.197 217 E C 0.574 177.178 176.600 0.006 0.000 0.998 217 E CA 1.055 57.461 56.400 0.009 0.000 0.830 217 E CB -0.556 29.147 29.700 0.006 0.000 0.751 217 E HN 0.382 nan 8.360 nan 0.000 0.491 218 N N 0.517 119.229 118.700 0.020 0.000 2.235 218 N HA 0.080 4.824 4.740 0.006 0.000 0.209 218 N C -0.399 175.144 175.510 0.056 0.000 1.122 218 N CA -0.049 53.017 53.050 0.026 0.000 0.845 218 N CB 0.660 39.162 38.487 0.026 0.000 1.004 218 N HN -0.025 nan 8.380 nan 0.000 0.499 219 L N 0.253 121.512 121.223 0.061 0.000 3.865 219 L HA -0.247 4.096 4.340 0.006 0.000 0.408 219 L C -0.211 176.744 176.870 0.141 0.000 1.209 219 L CA 1.206 56.117 54.840 0.119 0.000 0.940 219 L CB -1.952 40.208 42.059 0.169 0.000 1.971 219 L HN 0.187 nan 8.230 nan 0.000 0.899 220 K N -0.138 120.314 120.400 0.088 0.000 2.156 220 K HA 0.600 4.924 4.320 0.006 0.000 0.254 220 K C -2.242 174.405 176.600 0.078 0.000 0.950 220 K CA -1.964 54.362 56.287 0.065 0.000 0.849 220 K CB 1.039 33.565 32.500 0.045 0.000 1.100 220 K HN -0.186 nan 8.250 nan 0.000 0.434 221 P HA -0.062 nan 4.420 nan 0.000 0.262 221 P C 0.399 177.769 177.300 0.116 0.000 1.199 221 P CA 0.331 63.525 63.100 0.156 0.000 0.763 221 P CB 0.454 32.282 31.700 0.213 0.000 0.790 222 S N 3.313 119.082 115.700 0.115 0.000 2.562 222 S HA 0.037 4.511 4.470 0.006 0.000 0.221 222 S C 0.486 175.135 174.600 0.082 0.000 0.975 222 S CA 0.158 58.409 58.200 0.085 0.000 0.918 222 S CB -0.581 62.665 63.200 0.077 0.000 0.772 222 S HN 0.549 nan 8.310 nan 0.000 0.531 223 K N -0.820 119.642 120.400 0.103 0.000 2.660 223 K HA 0.448 4.771 4.320 0.006 0.000 0.285 223 K C -3.696 172.970 176.600 0.110 0.000 0.997 223 K CA -1.810 54.532 56.287 0.091 0.000 0.861 223 K CB -0.347 32.202 32.500 0.082 0.000 1.469 223 K HN -0.182 nan 8.250 nan 0.000 0.395 224 P HA -0.041 nan 4.420 nan 0.000 0.264 224 P C -0.463 176.849 177.300 0.020 0.000 1.183 224 P CA 0.049 63.185 63.100 0.060 0.000 0.763 224 P CB 0.505 32.235 31.700 0.050 0.000 0.807 225 S N 2.734 118.313 115.700 -0.201 0.000 2.560 225 S HA 0.306 4.780 4.470 0.006 0.000 0.284 225 S C -0.390 173.996 174.600 -0.356 0.000 1.327 225 S CA -0.198 57.603 58.200 -0.666 0.000 1.055 225 S CB -0.349 61.937 63.200 -1.523 0.000 0.868 225 S HN 0.457 nan 8.310 nan 0.000 0.506 226 Y N -1.064 118.962 120.300 -0.456 0.000 2.545 226 Y HA 0.736 5.288 4.550 0.004 0.000 0.348 226 Y C -1.163 174.493 175.900 -0.406 0.000 1.002 226 Y CA -1.950 55.978 58.100 -0.285 0.000 1.039 226 Y CB 0.439 38.816 38.460 -0.139 0.000 1.271 226 Y HN 0.569 nan 8.280 nan 0.000 0.467 227 Y N 1.799 122.121 120.300 0.037 0.000 2.335 227 Y HA 0.352 4.907 4.550 0.008 0.000 0.323 227 Y C 1.158 177.106 175.900 0.081 0.000 1.224 227 Y CA -0.728 57.367 58.100 -0.009 0.000 1.241 227 Y CB 1.340 39.791 38.460 -0.015 0.000 1.235 227 Y HN 0.680 nan 8.280 nan 0.000 0.492 228 L N 0.637 121.951 121.223 0.152 0.000 2.291 228 L HA -0.036 4.308 4.340 0.006 0.000 0.214 228 L C 0.322 177.259 176.870 0.111 0.000 1.120 228 L CA 1.105 56.020 54.840 0.125 0.000 0.799 228 L CB 0.053 42.149 42.059 0.062 0.000 0.925 228 L HN 0.591 nan 8.230 nan 0.000 0.446 229 D N -0.883 119.595 120.400 0.129 0.000 2.502 229 D HA 0.189 4.833 4.640 0.006 0.000 0.301 229 D C -1.789 174.565 176.300 0.090 0.000 1.202 229 D CA -2.052 51.997 54.000 0.082 0.000 0.878 229 D CB 0.975 41.809 40.800 0.055 0.000 1.062 229 D HN -0.160 nan 8.370 nan 0.000 0.499 230 P HA -0.186 nan 4.420 nan 0.000 0.216 230 P C 0.961 178.271 177.300 0.017 0.000 1.154 230 P CA 1.280 64.439 63.100 0.098 0.000 0.865 230 P CB 0.540 32.291 31.700 0.084 0.000 0.789 231 E N -0.435 119.772 120.200 0.011 0.000 2.038 231 E HA -0.165 4.188 4.350 0.006 0.000 0.195 231 E C 2.192 178.774 176.600 -0.030 0.000 1.000 231 E CA 1.724 58.119 56.400 -0.010 0.000 0.803 231 E CB -1.381 28.317 29.700 -0.003 0.000 0.750 231 E HN 0.143 nan 8.360 nan 0.000 0.448 232 A N 0.792 123.596 122.820 -0.026 0.000 1.940 232 A HA -0.113 4.210 4.320 0.006 0.000 0.219 232 A C 2.329 179.856 177.584 -0.094 0.000 1.176 232 A CA 2.034 54.046 52.037 -0.042 0.000 0.631 232 A CB -0.806 18.181 19.000 -0.021 0.000 0.814 232 A HN 0.281 nan 8.150 nan 0.000 0.446 233 A N -0.250 122.478 122.820 -0.153 0.000 1.897 233 A HA 0.264 4.588 4.320 0.006 0.000 0.215 233 A C 2.469 179.890 177.584 -0.272 0.000 1.181 233 A CA 1.693 53.524 52.037 -0.343 0.000 0.620 233 A CB -0.998 17.557 19.000 -0.741 0.000 0.821 233 A HN 1.093 nan 8.150 nan 0.000 0.443 234 A N -0.089 122.630 122.820 -0.169 0.000 2.024 234 A HA 0.187 4.510 4.320 0.006 0.000 0.220 234 A C 1.918 179.453 177.584 -0.081 0.000 1.164 234 A CA 1.533 53.507 52.037 -0.104 0.000 0.643 234 A CB -0.797 18.172 19.000 -0.053 0.000 0.806 234 A HN 1.143 nan 8.150 nan 0.000 0.451 235 A N -0.021 122.753 122.820 -0.078 0.000 2.426 235 A HA 0.497 4.821 4.320 0.006 0.000 0.247 235 A C 0.955 178.503 177.584 -0.060 0.000 1.389 235 A CA 0.469 52.472 52.037 -0.055 0.000 1.129 235 A CB -1.235 17.739 19.000 -0.043 0.000 0.928 235 A HN 0.670 nan 8.150 nan 0.000 0.557 236 G N 0.000 108.756 108.800 -0.074 0.000 5.446 236 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 236 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 236 G CA 0.000 45.061 45.100 -0.066 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925