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 1lu9_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKKLLFQFDT DATPSVFDVV VGYDGGADHI TGYGNVTPDN VGAYVDGTIY DATA SEQUENCE TRGGKEKQST AIFVGGGDMA AGERVFEAVK KRFFGPFRVS CMLDSNGSNT DATA SEQUENCE TAAAGVALVV KAAGGSVKGK KAVVLAGTGP VGMRSAALLA GEGAEVVLCG DATA SEQUENCE RKLDKAQAAA DSVNKRFKVN VTAAETADDA SRAEAVKGAH FVFTAGAIGL DATA SEQUENCE ELLPQAAWQN ESSIEIVADY NAQPPLGIGG IDATDKGKEY GGKRAFGALG DATA SEQUENCE IGGLKLKLHR ACIAKLFESS EGVFDAEEIY KLAKEMA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 K N 1.943 122.351 120.400 0.014 0.000 2.237 3 K HA 0.297 4.617 4.320 0.000 0.000 0.270 3 K C -0.163 176.392 176.600 -0.075 0.000 1.015 3 K CA -0.249 56.029 56.287 -0.015 0.000 0.949 3 K CB 0.505 33.063 32.500 0.097 0.000 0.976 3 K HN 0.479 nan 8.250 nan 0.000 0.472 4 K N 2.994 123.235 120.400 -0.264 0.000 2.292 4 K HA 0.211 4.531 4.320 0.000 0.000 0.290 4 K C -0.190 176.180 176.600 -0.383 0.000 1.083 4 K CA -0.088 55.836 56.287 -0.605 0.000 0.918 4 K CB 0.252 31.990 32.500 -1.269 0.000 1.089 4 K HN 0.274 nan 8.250 nan 0.000 0.473 5 L N 5.191 126.392 121.223 -0.036 0.000 2.265 5 L HA 0.348 4.688 4.340 0.000 0.000 0.289 5 L C -0.557 176.397 176.870 0.140 0.000 1.033 5 L CA -1.020 53.844 54.840 0.040 0.000 0.814 5 L CB 0.695 42.843 42.059 0.148 0.000 1.203 5 L HN 0.374 nan 8.230 nan 0.000 0.423 6 L N 3.949 125.140 121.223 -0.053 0.000 2.296 6 L HA 0.529 4.869 4.340 0.000 0.000 0.286 6 L C -1.020 175.611 176.870 -0.398 0.000 1.023 6 L CA 0.212 55.042 54.840 -0.017 0.000 0.812 6 L CB 1.039 43.100 42.059 0.004 0.000 1.223 6 L HN 0.196 nan 8.230 nan 0.000 0.421 7 F N 3.880 123.801 119.950 -0.049 0.000 2.388 7 F HA 0.423 4.950 4.527 0.000 0.000 0.358 7 F C 0.302 175.846 175.800 -0.426 0.000 1.122 7 F CA -0.260 57.625 58.000 -0.192 0.000 1.056 7 F CB 1.314 40.174 39.000 -0.234 0.000 1.155 7 F HN 0.470 nan 8.300 nan 0.000 0.461 8 Q N 5.232 124.973 119.800 -0.098 0.000 2.331 8 Q HA 0.394 4.734 4.340 0.000 0.000 0.257 8 Q C -1.618 174.501 176.000 0.198 0.000 0.957 8 Q CA -0.298 55.523 55.803 0.030 0.000 0.923 8 Q CB 0.709 29.492 28.738 0.075 0.000 1.212 8 Q HN 0.646 nan 8.270 nan 0.000 0.443 9 F N 3.368 123.507 119.950 0.315 0.000 2.325 9 F HA 0.279 4.806 4.527 0.000 0.000 0.369 9 F C 0.276 176.205 175.800 0.214 0.000 1.095 9 F CA -1.092 57.053 58.000 0.243 0.000 1.082 9 F CB 1.158 40.275 39.000 0.194 0.000 1.289 9 F HN 0.446 nan 8.300 nan 0.000 0.462 10 D N 2.144 122.775 120.400 0.383 0.000 2.168 10 D HA 0.104 4.745 4.640 0.000 0.000 0.246 10 D C 0.962 177.389 176.300 0.211 0.000 1.050 10 D CA -0.129 54.029 54.000 0.262 0.000 0.857 10 D CB 2.133 43.068 40.800 0.225 0.000 1.169 10 D HN 0.591 nan 8.370 nan 0.000 0.453 11 T N -0.165 114.481 114.554 0.153 0.000 3.088 11 T HA 0.024 4.374 4.350 0.000 0.000 0.259 11 T C 0.581 175.340 174.700 0.098 0.000 1.122 11 T CA -0.007 62.162 62.100 0.115 0.000 1.095 11 T CB 0.256 69.171 68.868 0.079 0.000 0.930 11 T HN 0.224 nan 8.240 nan 0.000 0.508 12 D N 1.065 121.526 120.400 0.101 0.000 2.433 12 D HA 0.545 5.186 4.640 0.000 0.000 0.255 12 D C 1.633 177.989 176.300 0.092 0.000 1.226 12 D CA 0.063 54.113 54.000 0.083 0.000 1.015 12 D CB 0.802 41.648 40.800 0.077 0.000 1.091 12 D HN 0.189 nan 8.370 nan 0.000 0.527 13 A N -0.266 122.600 122.820 0.076 0.000 1.933 13 A HA -0.030 4.290 4.320 0.000 0.000 0.218 13 A C 1.078 178.711 177.584 0.082 0.000 1.175 13 A CA 1.774 53.855 52.037 0.075 0.000 0.628 13 A CB -0.462 18.572 19.000 0.058 0.000 0.814 13 A HN 0.600 nan 8.150 nan 0.000 0.444 14 T N -4.347 110.256 114.554 0.081 0.000 2.896 14 T HA 0.615 4.965 4.350 0.000 0.000 0.297 14 T C -3.425 171.331 174.700 0.094 0.000 1.108 14 T CA -2.205 59.941 62.100 0.078 0.000 1.004 14 T CB 1.927 70.829 68.868 0.057 0.000 1.159 14 T HN -0.082 nan 8.240 nan 0.000 0.499 15 P HA 0.300 nan 4.420 nan 0.000 0.275 15 P C -0.165 177.195 177.300 0.099 0.000 1.227 15 P CA -0.364 62.803 63.100 0.112 0.000 0.781 15 P CB 0.539 32.296 31.700 0.094 0.000 0.906 16 S N 2.071 117.847 115.700 0.126 0.000 2.525 16 S HA 0.014 4.484 4.470 0.000 0.000 0.285 16 S C 1.394 176.061 174.600 0.113 0.000 1.283 16 S CA -0.426 57.855 58.200 0.134 0.000 1.072 16 S CB -0.265 63.045 63.200 0.183 0.000 0.867 16 S HN 0.181 nan 8.310 nan 0.000 0.492 17 V N 6.659 126.638 119.914 0.108 0.000 2.358 17 V HA -0.091 4.029 4.120 0.000 0.000 0.246 17 V C 1.771 177.908 176.094 0.072 0.000 1.047 17 V CA 2.111 64.454 62.300 0.072 0.000 1.035 17 V CB -1.125 30.735 31.823 0.062 0.000 0.658 17 V HN 0.976 nan 8.190 nan 0.000 0.452 18 F N 1.514 121.463 119.950 -0.001 0.000 2.091 18 F HA -0.281 4.246 4.527 0.000 0.000 0.299 18 F C 2.283 178.043 175.800 -0.066 0.000 1.103 18 F CA 2.283 60.275 58.000 -0.014 0.000 1.228 18 F CB -0.207 38.808 39.000 0.025 0.000 0.984 18 F HN 0.245 nan 8.300 nan 0.000 0.477 19 D N -0.274 120.271 120.400 0.243 0.000 2.219 19 D HA -0.131 4.509 4.640 0.000 0.000 0.205 19 D C 2.486 178.647 176.300 -0.233 0.000 0.970 19 D CA 1.244 55.249 54.000 0.008 0.000 0.851 19 D CB -0.451 40.345 40.800 -0.006 0.000 0.943 19 D HN 0.249 nan 8.370 nan 0.000 0.488 20 V N 0.746 120.568 119.914 -0.153 0.000 2.307 20 V HA -0.195 3.926 4.120 0.000 0.000 0.245 20 V C 2.691 178.688 176.094 -0.161 0.000 1.045 20 V CA 0.978 63.161 62.300 -0.195 0.000 1.024 20 V CB -0.420 31.363 31.823 -0.066 0.000 0.651 20 V HN 0.044 nan 8.190 nan 0.000 0.449 21 V N -0.062 119.773 119.914 -0.130 0.000 2.287 21 V HA -0.233 3.887 4.120 0.000 0.000 0.248 21 V C 2.429 178.401 176.094 -0.205 0.000 1.053 21 V CA 2.076 64.304 62.300 -0.120 0.000 1.027 21 V CB -0.572 31.122 31.823 -0.215 0.000 0.646 21 V HN 0.412 nan 8.190 nan 0.000 0.447 22 V N 0.997 120.688 119.914 -0.372 0.000 2.407 22 V HA -0.170 3.950 4.120 0.000 0.000 0.248 22 V C 2.647 178.535 176.094 -0.342 0.000 1.055 22 V CA 2.089 64.124 62.300 -0.443 0.000 1.049 22 V CB -1.514 29.845 31.823 -0.772 0.000 0.662 22 V HN 0.612 nan 8.190 nan 0.000 0.455 23 G N -1.533 107.051 108.800 -0.359 0.000 2.418 23 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 23 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 23 G C 1.512 176.276 174.900 -0.227 0.000 1.158 23 G CA 0.866 45.776 45.100 -0.317 0.000 0.771 23 G HN 0.545 nan 8.290 nan 0.000 0.545 24 Y N 0.682 120.885 120.300 -0.163 0.000 2.263 24 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 24 Y C 2.563 178.382 175.900 -0.134 0.000 1.130 24 Y CA 0.833 58.847 58.100 -0.143 0.000 1.179 24 Y CB 0.227 38.600 38.460 -0.145 0.000 0.998 24 Y HN 0.119 nan 8.280 nan 0.000 0.532 25 D N -0.788 119.618 120.400 0.009 0.000 2.310 25 D HA -0.085 4.555 4.640 0.000 0.000 0.212 25 D C 2.085 178.361 176.300 -0.041 0.000 0.965 25 D CA 1.021 54.997 54.000 -0.040 0.000 0.879 25 D CB -0.378 40.370 40.800 -0.086 0.000 0.921 25 D HN 0.410 nan 8.370 nan 0.000 0.510 26 G N -0.739 108.034 108.800 -0.046 0.000 2.920 26 G HA2 0.244 4.204 3.960 0.000 0.000 0.208 26 G HA3 0.244 4.204 3.960 0.000 0.000 0.208 26 G C 1.202 176.117 174.900 0.024 0.000 1.159 26 G CA 0.505 45.596 45.100 -0.016 0.000 0.784 26 G HN 0.407 nan 8.290 nan 0.000 0.535 27 G N -1.448 107.359 108.800 0.012 0.000 2.192 27 G HA2 0.159 4.119 3.960 0.000 0.000 0.193 27 G HA3 0.159 4.119 3.960 0.000 0.000 0.193 27 G C 0.520 175.372 174.900 -0.080 0.000 0.999 27 G CA 0.082 45.176 45.100 -0.011 0.000 0.659 27 G HN 1.251 nan 8.290 nan 0.000 0.503 28 A N 0.502 123.302 122.820 -0.034 0.000 2.511 28 A HA 0.501 4.821 4.320 0.000 0.000 0.242 28 A C 1.220 178.715 177.584 -0.149 0.000 1.069 28 A CA 0.972 52.910 52.037 -0.166 0.000 0.763 28 A CB 0.281 19.213 19.000 -0.114 0.000 1.001 28 A HN 0.173 nan 8.150 nan 0.000 0.498 29 D N 0.214 120.438 120.400 -0.292 0.000 2.194 29 D HA 0.018 4.658 4.640 0.000 0.000 0.204 29 D C 0.137 176.156 176.300 -0.469 0.000 0.964 29 D CA 1.523 55.319 54.000 -0.341 0.000 0.846 29 D CB 0.077 40.661 40.800 -0.360 0.000 0.962 29 D HN 0.667 nan 8.370 nan 0.000 0.490 30 H N -1.100 117.974 119.070 0.007 0.000 2.974 30 H HA 0.428 4.984 4.556 0.000 0.000 0.366 30 H C -0.515 174.697 175.328 -0.193 0.000 1.155 30 H CA -0.528 55.548 56.048 0.046 0.000 1.186 30 H CB 1.823 31.559 29.762 -0.043 0.000 1.799 30 H HN -0.171 nan 8.280 nan 0.000 0.541 31 I N 2.000 122.495 120.570 -0.125 0.000 2.465 31 I HA 0.223 4.393 4.170 0.000 0.000 0.291 31 I C -0.266 175.718 176.117 -0.221 0.000 1.014 31 I CA -0.419 60.674 61.300 -0.346 0.000 1.093 31 I CB 2.177 39.806 38.000 -0.618 0.000 1.267 31 I HN 0.389 nan 8.210 nan 0.000 0.431 32 T N 4.352 118.721 114.554 -0.307 0.000 2.815 32 T HA 0.510 4.860 4.350 0.000 0.000 0.289 32 T C 0.112 174.782 174.700 -0.051 0.000 1.000 32 T CA -0.620 61.378 62.100 -0.171 0.000 0.958 32 T CB 1.496 70.294 68.868 -0.116 0.000 0.944 32 T HN 0.778 nan 8.240 nan 0.000 0.442 33 G N 1.942 110.679 108.800 -0.105 0.000 2.400 33 G HA2 0.655 4.615 3.960 0.000 0.000 0.333 33 G HA3 0.655 4.615 3.960 0.000 0.000 0.333 33 G C -1.676 173.135 174.900 -0.149 0.000 1.143 33 G CA -0.485 44.614 45.100 -0.001 0.000 0.914 33 G HN 0.573 nan 8.290 nan 0.000 0.480 34 Y N -0.249 120.140 120.300 0.148 0.000 2.425 34 Y HA 0.613 5.163 4.550 0.000 0.000 0.344 34 Y C 0.788 176.781 175.900 0.156 0.000 0.969 34 Y CA -0.485 57.685 58.100 0.118 0.000 1.052 34 Y CB 2.559 41.029 38.460 0.016 0.000 1.215 34 Y HN 0.790 nan 8.280 nan 0.000 0.451 35 G N 0.703 109.652 108.800 0.247 0.000 2.552 35 G HA2 0.318 4.279 3.960 0.000 0.000 0.318 35 G HA3 0.318 4.279 3.960 0.000 0.000 0.318 35 G C -0.256 174.773 174.900 0.214 0.000 1.240 35 G CA -0.949 44.272 45.100 0.202 0.000 1.002 35 G HN 0.796 nan 8.290 nan 0.000 0.493 36 N N -1.792 117.006 118.700 0.162 0.000 2.714 36 N HA -0.167 4.573 4.740 0.000 0.000 0.250 36 N C 0.323 175.920 175.510 0.144 0.000 1.117 36 N CA 0.816 53.946 53.050 0.134 0.000 0.719 36 N CB -1.416 37.142 38.487 0.119 0.000 1.081 36 N HN 0.323 nan 8.380 nan 0.000 0.557 37 V N 0.703 120.723 119.914 0.177 0.000 2.715 37 V HA 0.418 4.539 4.120 0.000 0.000 0.299 37 V C 1.208 177.346 176.094 0.072 0.000 1.054 37 V CA 0.419 62.812 62.300 0.154 0.000 1.077 37 V CB 1.569 33.513 31.823 0.201 0.000 0.972 37 V HN 0.481 nan 8.190 nan 0.000 0.484 38 T N 1.589 116.146 114.554 0.006 0.000 2.864 38 T HA 0.468 4.818 4.350 0.000 0.000 0.299 38 T C -2.420 172.240 174.700 -0.067 0.000 1.166 38 T CA -1.912 60.176 62.100 -0.020 0.000 1.007 38 T CB 2.137 70.989 68.868 -0.027 0.000 1.219 38 T HN 0.301 nan 8.240 nan 0.000 0.506 39 P HA -0.025 nan 4.420 nan 0.000 0.219 39 P C 0.736 177.968 177.300 -0.113 0.000 1.146 39 P CA 0.992 64.045 63.100 -0.078 0.000 0.808 39 P CB 0.074 31.740 31.700 -0.056 0.000 0.779 40 D N -1.072 119.261 120.400 -0.111 0.000 2.162 40 D HA -0.078 4.562 4.640 0.000 0.000 0.205 40 D C 1.455 177.638 176.300 -0.196 0.000 0.964 40 D CA 1.104 55.026 54.000 -0.129 0.000 0.847 40 D CB -0.700 40.041 40.800 -0.098 0.000 0.988 40 D HN 0.312 nan 8.370 nan 0.000 0.480 41 N N 0.488 119.045 118.700 -0.239 0.000 2.412 41 N HA -0.075 4.665 4.740 0.000 0.000 0.184 41 N C 1.462 176.547 175.510 -0.709 0.000 1.101 41 N CA 0.144 52.947 53.050 -0.412 0.000 0.881 41 N CB -0.288 37.983 38.487 -0.360 0.000 0.969 41 N HN -0.006 nan 8.380 nan 0.000 0.459 42 V N 0.234 119.849 119.914 -0.497 0.000 2.667 42 V HA 0.087 4.207 4.120 0.000 0.000 0.252 42 V C 2.056 177.883 176.094 -0.445 0.000 1.065 42 V CA 1.670 63.647 62.300 -0.538 0.000 1.083 42 V CB -0.979 30.648 31.823 -0.327 0.000 0.692 42 V HN 0.452 nan 8.190 nan 0.000 0.468 43 G N -0.252 108.349 108.800 -0.332 0.000 2.469 43 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 43 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 43 G C 1.721 176.501 174.900 -0.200 0.000 1.150 43 G CA 1.058 46.023 45.100 -0.224 0.000 0.763 43 G HN 0.692 nan 8.290 nan 0.000 0.561 44 A N -0.163 122.481 122.820 -0.292 0.000 1.968 44 A HA 0.120 4.440 4.320 0.000 0.000 0.217 44 A C 2.156 179.658 177.584 -0.137 0.000 1.169 44 A CA 1.164 53.081 52.037 -0.200 0.000 0.638 44 A CB -0.528 18.327 19.000 -0.242 0.000 0.812 44 A HN 0.525 nan 8.150 nan 0.000 0.446 45 Y N -0.402 119.724 120.300 -0.291 0.000 2.145 45 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 45 Y C 2.562 178.351 175.900 -0.185 0.000 1.145 45 Y CA 0.838 58.715 58.100 -0.372 0.000 1.148 45 Y CB -0.260 37.693 38.460 -0.845 0.000 0.981 45 Y HN 0.130 nan 8.280 nan 0.000 0.507 46 V N 0.169 120.088 119.914 0.010 0.000 2.407 46 V HA -0.293 3.827 4.120 0.000 0.000 0.248 46 V C 1.601 177.702 176.094 0.012 0.000 1.055 46 V CA 1.945 64.285 62.300 0.067 0.000 1.049 46 V CB -0.571 31.248 31.823 -0.007 0.000 0.662 46 V HN 0.401 nan 8.190 nan 0.000 0.455 47 D N 0.984 121.383 120.400 -0.001 0.000 2.149 47 D HA -0.138 4.502 4.640 0.000 0.000 0.198 47 D C 2.203 178.516 176.300 0.021 0.000 0.990 47 D CA 1.669 55.679 54.000 0.016 0.000 0.839 47 D CB -0.578 40.354 40.800 0.219 0.000 0.948 47 D HN 0.497 nan 8.370 nan 0.000 0.460 48 G N -0.086 108.729 108.800 0.025 0.000 2.509 48 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 48 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 48 G C 1.630 176.486 174.900 -0.073 0.000 1.124 48 G CA 1.557 46.658 45.100 0.000 0.000 0.776 48 G HN 0.438 nan 8.290 nan 0.000 0.547 49 T N -1.041 113.457 114.554 -0.095 0.000 3.051 49 T HA 0.119 4.469 4.350 0.000 0.000 0.255 49 T C 2.261 176.943 174.700 -0.031 0.000 1.085 49 T CA 0.730 62.795 62.100 -0.059 0.000 1.109 49 T CB -0.144 68.734 68.868 0.018 0.000 0.921 49 T HN 0.455 nan 8.240 nan 0.000 0.488 50 I N -3.379 117.109 120.570 -0.138 0.000 3.941 50 I HA 0.378 4.548 4.170 0.000 0.000 0.321 50 I C 1.164 177.177 176.117 -0.174 0.000 1.284 50 I CA -0.247 60.923 61.300 -0.216 0.000 1.226 50 I CB -0.207 37.597 38.000 -0.327 0.000 1.045 50 I HN 0.055 nan 8.210 nan 0.000 0.420 51 Y N 1.711 122.106 120.300 0.158 0.000 2.507 51 Y HA 0.169 4.719 4.550 0.000 0.000 0.254 51 Y C 2.156 178.127 175.900 0.120 0.000 1.171 51 Y CA 0.163 58.358 58.100 0.159 0.000 1.238 51 Y CB 0.517 39.039 38.460 0.104 0.000 1.148 51 Y HN 0.234 nan 8.280 nan 0.000 0.525 52 T N -2.495 112.178 114.554 0.197 0.000 3.014 52 T HA 0.296 4.647 4.350 0.000 0.000 0.250 52 T C 0.574 175.346 174.700 0.120 0.000 1.060 52 T CA -0.108 62.082 62.100 0.149 0.000 1.040 52 T CB 0.229 69.170 68.868 0.121 0.000 0.971 52 T HN 0.010 nan 8.240 nan 0.000 0.497 53 R N 0.426 120.989 120.500 0.105 0.000 2.575 53 R HA 0.647 4.988 4.340 0.000 0.000 0.293 53 R C -0.312 176.016 176.300 0.046 0.000 0.983 53 R CA -0.820 55.324 56.100 0.074 0.000 0.887 53 R CB 2.180 32.523 30.300 0.071 0.000 1.184 53 R HN 0.299 nan 8.270 nan 0.000 0.445 54 G N 0.418 109.238 108.800 0.034 0.000 2.461 54 G HA2 0.538 4.498 3.960 0.000 0.000 0.329 54 G HA3 0.538 4.498 3.960 0.000 0.000 0.329 54 G C 0.419 175.300 174.900 -0.032 0.000 1.170 54 G CA 0.031 45.130 45.100 -0.002 0.000 0.935 54 G HN 0.741 nan 8.290 nan 0.000 0.492 55 G N 0.644 109.400 108.800 -0.074 0.000 2.614 55 G HA2 -0.325 3.636 3.960 0.000 0.000 0.303 55 G HA3 -0.325 3.636 3.960 0.000 0.000 0.303 55 G C 1.177 176.039 174.900 -0.064 0.000 1.270 55 G CA 0.638 45.694 45.100 -0.073 0.000 0.988 55 G HN 0.740 nan 8.290 nan 0.000 0.551 56 K N 1.263 121.640 120.400 -0.039 0.000 2.555 56 K HA 0.015 4.335 4.320 0.000 0.000 0.193 56 K C 2.143 178.742 176.600 -0.003 0.000 1.032 56 K CA 1.101 57.373 56.287 -0.024 0.000 1.004 56 K CB 0.036 32.528 32.500 -0.014 0.000 0.804 56 K HN 0.683 nan 8.250 nan 0.000 0.496 57 E N 0.975 121.176 120.200 0.001 0.000 2.347 57 E HA -0.104 4.246 4.350 0.000 0.000 0.196 57 E C 1.442 178.064 176.600 0.036 0.000 1.008 57 E CA 0.622 57.037 56.400 0.025 0.000 0.852 57 E CB 0.117 29.835 29.700 0.030 0.000 0.783 57 E HN 0.238 nan 8.360 nan 0.000 0.505 58 K N 1.013 121.415 120.400 0.003 0.000 2.147 58 K HA -0.189 4.131 4.320 0.000 0.000 0.205 58 K C 2.133 178.752 176.600 0.030 0.000 1.049 58 K CA 1.306 57.591 56.287 -0.004 0.000 0.936 58 K CB -0.086 32.364 32.500 -0.082 0.000 0.722 58 K HN 0.249 nan 8.250 nan 0.000 0.446 59 Q N -0.071 119.750 119.800 0.035 0.000 2.515 59 Q HA 0.017 4.357 4.340 0.000 0.000 0.212 59 Q C 0.932 177.058 176.000 0.210 0.000 0.970 59 Q CA 0.879 56.728 55.803 0.076 0.000 0.941 59 Q CB 0.197 28.968 28.738 0.055 0.000 0.998 59 Q HN -0.023 nan 8.270 nan 0.000 0.518 60 S N 0.281 116.106 115.700 0.208 0.000 2.575 60 S HA 0.094 4.565 4.470 0.000 0.000 0.215 60 S C -0.025 174.807 174.600 0.387 0.000 0.966 60 S CA -0.028 58.336 58.200 0.274 0.000 0.911 60 S CB 0.515 63.779 63.200 0.107 0.000 0.780 60 S HN 0.344 nan 8.310 nan 0.000 0.514 61 T N 2.163 116.926 114.554 0.348 0.000 2.856 61 T HA 0.795 5.145 4.350 0.000 0.000 0.283 61 T C -0.406 174.463 174.700 0.282 0.000 1.008 61 T CA -0.459 61.874 62.100 0.388 0.000 0.997 61 T CB 1.816 70.865 68.868 0.302 0.000 0.992 61 T HN 0.193 nan 8.240 nan 0.000 0.454 62 A N 2.512 125.496 122.820 0.274 0.000 2.593 62 A HA 0.914 5.234 4.320 0.000 0.000 0.290 62 A C -1.656 176.010 177.584 0.138 0.000 1.126 62 A CA -0.741 51.319 52.037 0.040 0.000 0.695 62 A CB 1.198 19.936 19.000 -0.438 0.000 1.290 62 A HN 0.771 nan 8.150 nan 0.000 0.414 63 I N 0.154 120.785 120.570 0.102 0.000 2.608 63 I HA 0.546 4.716 4.170 0.000 0.000 0.295 63 I C -1.422 174.775 176.117 0.134 0.000 1.049 63 I CA -0.379 60.966 61.300 0.075 0.000 1.063 63 I CB 2.152 40.241 38.000 0.149 0.000 1.248 63 I HN 0.638 nan 8.210 nan 0.000 0.424 64 F N 6.591 126.477 119.950 -0.106 0.000 2.539 64 F HA 0.651 5.178 4.527 0.000 0.000 0.318 64 F C -1.333 174.481 175.800 0.022 0.000 1.135 64 F CA -0.593 57.400 58.000 -0.013 0.000 0.915 64 F CB 1.382 40.362 39.000 -0.034 0.000 1.176 64 F HN 0.027 nan 8.300 nan 0.000 0.440 65 V N 6.178 125.827 119.914 -0.440 0.000 2.398 65 V HA 0.878 4.998 4.120 0.000 0.000 0.286 65 V C 0.222 176.042 176.094 -0.457 0.000 1.026 65 V CA 0.000 62.188 62.300 -0.187 0.000 0.868 65 V CB 0.754 32.614 31.823 0.062 0.000 0.982 65 V HN 1.015 nan 8.190 nan 0.000 0.443 66 G N 2.168 110.934 108.800 -0.057 0.000 2.911 66 G HA2 0.904 4.865 3.960 0.000 0.000 0.299 66 G HA3 0.904 4.865 3.960 0.000 0.000 0.299 66 G C -0.258 174.697 174.900 0.092 0.000 1.283 66 G CA -0.195 44.919 45.100 0.023 0.000 0.805 66 G HN 1.491 nan 8.290 nan 0.000 0.548 67 G N -2.651 106.213 108.800 0.107 0.000 2.381 67 G HA2 0.460 4.420 3.960 0.000 0.000 0.672 67 G HA3 0.460 4.420 3.960 0.000 0.000 0.672 67 G C 0.765 175.689 174.900 0.039 0.000 1.324 67 G CA 0.353 45.504 45.100 0.084 0.000 0.975 67 G HN 1.754 nan 8.290 nan 0.000 0.593 68 G N -1.013 107.806 108.800 0.031 0.000 2.430 68 G HA2 0.213 4.174 3.960 0.000 0.000 0.216 68 G HA3 0.213 4.174 3.960 0.000 0.000 0.216 68 G C 0.521 175.417 174.900 -0.006 0.000 1.146 68 G CA 1.305 46.409 45.100 0.006 0.000 0.793 68 G HN 0.796 nan 8.290 nan 0.000 0.537 69 D N 0.461 120.862 120.400 0.002 0.000 2.339 69 D HA 0.164 4.804 4.640 0.000 0.000 0.241 69 D C 1.475 177.765 176.300 -0.016 0.000 1.183 69 D CA -0.413 53.584 54.000 -0.005 0.000 0.859 69 D CB 0.971 41.774 40.800 0.006 0.000 1.067 69 D HN 0.119 nan 8.370 nan 0.000 0.484 70 M N 4.088 123.670 119.600 -0.030 0.000 2.117 70 M HA -0.171 4.309 4.480 0.000 0.000 0.262 70 M C 1.637 177.915 176.300 -0.035 0.000 1.065 70 M CA 1.683 56.956 55.300 -0.045 0.000 1.114 70 M CB 0.121 32.688 32.600 -0.055 0.000 1.361 70 M HN 0.431 nan 8.290 nan 0.000 0.408 71 A N 0.217 123.024 122.820 -0.023 0.000 1.972 71 A HA -0.007 4.313 4.320 0.000 0.000 0.219 71 A C 2.285 179.865 177.584 -0.007 0.000 1.169 71 A CA 1.725 53.752 52.037 -0.016 0.000 0.635 71 A CB -1.077 17.915 19.000 -0.013 0.000 0.810 71 A HN 0.674 nan 8.150 nan 0.000 0.446 72 A N -0.386 122.433 122.820 -0.002 0.000 1.898 72 A HA 0.141 4.461 4.320 0.000 0.000 0.216 72 A C 2.409 180.004 177.584 0.017 0.000 1.181 72 A CA 1.841 53.884 52.037 0.009 0.000 0.620 72 A CB -1.368 17.641 19.000 0.016 0.000 0.819 72 A HN 0.710 nan 8.150 nan 0.000 0.442 73 G N -0.396 108.407 108.800 0.004 0.000 2.422 73 G HA2 -0.216 3.745 3.960 0.000 0.000 0.218 73 G HA3 -0.216 3.745 3.960 0.000 0.000 0.218 73 G C 1.415 176.325 174.900 0.017 0.000 1.146 73 G CA 1.003 46.103 45.100 -0.000 0.000 0.769 73 G HN 0.668 nan 8.290 nan 0.000 0.547 74 E N 0.119 120.320 120.200 0.001 0.000 2.072 74 E HA -0.074 4.276 4.350 0.000 0.000 0.191 74 E C 2.742 179.386 176.600 0.073 0.000 0.985 74 E CA 0.443 56.865 56.400 0.037 0.000 0.801 74 E CB -0.109 29.591 29.700 0.000 0.000 0.750 74 E HN 0.338 nan 8.360 nan 0.000 0.452 75 R N 0.456 120.977 120.500 0.035 0.000 2.081 75 R HA -0.120 4.220 4.340 0.000 0.000 0.235 75 R C 2.450 178.768 176.300 0.030 0.000 1.131 75 R CA 1.172 57.284 56.100 0.020 0.000 0.960 75 R CB -0.332 29.970 30.300 0.003 0.000 0.856 75 R HN 0.053 nan 8.270 nan 0.000 0.436 76 V N 0.494 120.441 119.914 0.056 0.000 2.358 76 V HA -0.236 3.884 4.120 0.000 0.000 0.246 76 V C 1.929 178.087 176.094 0.107 0.000 1.047 76 V CA 1.613 63.951 62.300 0.064 0.000 1.035 76 V CB -0.548 31.334 31.823 0.100 0.000 0.658 76 V HN 0.190 nan 8.190 nan 0.000 0.452 77 F N 1.247 121.177 119.950 -0.033 0.000 2.095 77 F HA -0.166 4.361 4.527 0.000 0.000 0.298 77 F C 2.521 178.277 175.800 -0.074 0.000 1.104 77 F CA 1.859 59.832 58.000 -0.045 0.000 1.232 77 F CB -0.267 38.702 39.000 -0.051 0.000 0.987 77 F HN 0.132 nan 8.300 nan 0.000 0.475 78 E N 0.315 120.538 120.200 0.038 0.000 2.118 78 E HA -0.210 4.140 4.350 0.000 0.000 0.195 78 E C 2.367 178.874 176.600 -0.156 0.000 0.992 78 E CA 1.179 57.527 56.400 -0.086 0.000 0.804 78 E CB -0.897 28.784 29.700 -0.031 0.000 0.741 78 E HN 0.474 nan 8.360 nan 0.000 0.458 79 A N 0.788 123.533 122.820 -0.124 0.000 1.930 79 A HA -0.108 4.212 4.320 0.000 0.000 0.217 79 A C 2.623 180.061 177.584 -0.243 0.000 1.175 79 A CA 1.215 53.161 52.037 -0.151 0.000 0.627 79 A CB -0.573 18.358 19.000 -0.114 0.000 0.815 79 A HN 0.138 nan 8.150 nan 0.000 0.443 80 V N 0.282 120.025 119.914 -0.285 0.000 2.295 80 V HA -0.283 3.837 4.120 0.000 0.000 0.246 80 V C 2.450 178.034 176.094 -0.850 0.000 1.049 80 V CA 2.427 64.450 62.300 -0.462 0.000 1.024 80 V CB -0.606 31.015 31.823 -0.337 0.000 0.648 80 V HN 0.562 nan 8.190 nan 0.000 0.447 81 K N -0.150 119.824 120.400 -0.710 0.000 2.148 81 K HA -0.175 4.145 4.320 0.000 0.000 0.204 81 K C 2.237 178.626 176.600 -0.353 0.000 1.050 81 K CA 1.085 56.995 56.287 -0.628 0.000 0.942 81 K CB -0.171 32.102 32.500 -0.378 0.000 0.724 81 K HN 0.344 nan 8.250 nan 0.000 0.446 82 K N 1.198 121.438 120.400 -0.267 0.000 2.148 82 K HA -0.156 4.164 4.320 0.000 0.000 0.204 82 K C 2.137 178.684 176.600 -0.088 0.000 1.050 82 K CA 1.089 57.297 56.287 -0.132 0.000 0.942 82 K CB 0.107 32.536 32.500 -0.118 0.000 0.724 82 K HN -0.141 nan 8.250 nan 0.000 0.446 83 R N -0.084 120.307 120.500 -0.182 0.000 2.148 83 R HA 0.019 4.359 4.340 0.000 0.000 0.223 83 R C 0.037 176.446 176.300 0.182 0.000 1.088 83 R CA 0.655 56.721 56.100 -0.056 0.000 0.985 83 R CB -0.239 29.976 30.300 -0.142 0.000 0.880 83 R HN -0.025 nan 8.270 nan 0.000 0.451 84 F N 0.327 120.327 119.950 0.084 0.000 2.485 84 F HA 0.220 4.747 4.527 0.000 0.000 0.327 84 F C 0.224 176.172 175.800 0.246 0.000 1.203 84 F CA -0.535 57.512 58.000 0.079 0.000 1.295 84 F CB 0.086 39.078 39.000 -0.014 0.000 1.191 84 F HN -0.003 nan 8.300 nan 0.000 0.588 85 F N -1.308 118.813 119.950 0.284 0.000 2.652 85 F HA 0.572 5.099 4.527 0.000 0.000 0.320 85 F C -0.131 175.813 175.800 0.239 0.000 1.115 85 F CA -0.761 57.359 58.000 0.201 0.000 1.053 85 F CB 0.602 39.690 39.000 0.147 0.000 1.297 85 F HN 0.893 nan 8.300 nan 0.000 0.471 86 G N 3.488 112.413 108.800 0.209 0.000 2.622 86 G HA2 -0.295 3.665 3.960 0.000 0.000 0.307 86 G HA3 -0.295 3.665 3.960 0.000 0.000 0.307 86 G C -1.576 173.282 174.900 -0.071 0.000 1.226 86 G CA 0.228 45.394 45.100 0.111 0.000 0.997 86 G HN 0.830 nan 8.290 nan 0.000 0.551 87 P HA 0.208 nan 4.420 nan 0.000 0.240 87 P C 0.467 177.447 177.300 -0.533 0.000 1.190 87 P CA 0.346 63.229 63.100 -0.362 0.000 0.781 87 P CB 0.042 31.484 31.700 -0.430 0.000 0.931 88 F N 3.518 123.181 119.950 -0.478 0.000 2.651 88 F HA 0.208 4.735 4.527 0.000 0.000 0.347 88 F C 1.519 176.994 175.800 -0.541 0.000 1.284 88 F CA 0.009 57.659 58.000 -0.584 0.000 1.175 88 F CB -0.179 38.200 39.000 -1.035 0.000 1.542 88 F HN 0.005 nan 8.300 nan 0.000 0.661 89 R N 0.240 120.452 120.500 -0.480 0.000 2.728 89 R HA 0.857 5.197 4.340 0.000 0.000 0.274 89 R C -1.910 173.976 176.300 -0.690 0.000 1.030 89 R CA -1.155 54.355 56.100 -0.983 0.000 0.876 89 R CB 1.717 31.286 30.300 -1.218 0.000 1.259 89 R HN 0.133 nan 8.270 nan 0.000 0.468 90 V N -2.005 117.433 119.914 -0.793 0.000 3.159 90 V HA 0.637 4.757 4.120 0.000 0.000 0.308 90 V C -0.301 175.661 176.094 -0.219 0.000 1.190 90 V CA -1.042 61.078 62.300 -0.299 0.000 1.037 90 V CB 1.981 33.771 31.823 -0.056 0.000 1.060 90 V HN 0.859 nan 8.190 nan 0.000 0.437 91 S N 1.051 116.705 115.700 -0.077 0.000 2.572 91 S HA 0.561 5.031 4.470 0.000 0.000 0.279 91 S C 0.096 174.775 174.600 0.131 0.000 1.341 91 S CA 0.189 58.405 58.200 0.028 0.000 1.043 91 S CB 0.279 63.486 63.200 0.012 0.000 0.887 91 S HN 1.541 nan 8.310 nan 0.000 0.516 92 C N 2.255 121.707 119.300 0.254 0.000 2.994 92 C HA 0.886 5.346 4.460 0.000 0.000 0.304 92 C C -0.533 174.738 174.990 0.468 0.000 1.273 92 C CA -1.125 58.092 59.018 0.332 0.000 1.537 92 C CB 0.681 28.613 27.740 0.320 0.000 2.001 92 C HN 0.920 nan 8.230 nan 0.000 0.471 93 M N 2.361 122.203 119.600 0.403 0.000 2.446 93 M HA 0.770 5.250 4.480 0.000 0.000 0.294 93 M C -2.130 174.010 176.300 -0.267 0.000 1.158 93 M CA -0.629 54.783 55.300 0.186 0.000 0.899 93 M CB 1.965 34.649 32.600 0.140 0.000 1.687 93 M HN 0.932 nan 8.290 nan 0.000 0.455 94 L N 4.021 124.860 121.223 -0.640 0.000 2.341 94 L HA 0.740 5.080 4.340 0.000 0.000 0.278 94 L C -1.849 174.650 176.870 -0.618 0.000 1.005 94 L CA 0.355 54.650 54.840 -0.909 0.000 0.818 94 L CB 1.826 42.987 42.059 -1.498 0.000 1.259 94 L HN 0.787 nan 8.230 nan 0.000 0.418 95 D N 2.307 122.341 120.400 -0.610 0.000 2.300 95 D HA 0.271 4.911 4.640 0.000 0.000 0.218 95 D C -1.566 174.617 176.300 -0.196 0.000 1.326 95 D CA -0.078 53.724 54.000 -0.330 0.000 0.942 95 D CB 1.300 41.961 40.800 -0.231 0.000 1.495 95 D HN 0.415 nan 8.370 nan 0.000 0.545 96 S N 3.241 118.850 115.700 -0.151 0.000 2.464 96 S HA 0.250 4.720 4.470 0.000 0.000 0.313 96 S C 0.118 174.684 174.600 -0.057 0.000 1.078 96 S CA -0.598 57.557 58.200 -0.076 0.000 1.096 96 S CB 0.179 63.331 63.200 -0.081 0.000 1.032 96 S HN 0.472 nan 8.310 nan 0.000 0.498 97 N N 2.345 121.033 118.700 -0.020 0.000 2.705 97 N HA -0.198 4.542 4.740 0.000 0.000 0.255 97 N C 0.931 176.367 175.510 -0.124 0.000 1.008 97 N CA 1.203 54.206 53.050 -0.079 0.000 0.742 97 N CB -1.464 36.973 38.487 -0.083 0.000 0.906 97 N HN 1.134 nan 8.380 nan 0.000 0.541 98 G N -1.652 107.095 108.800 -0.089 0.000 2.168 98 G HA2 -0.401 3.559 3.960 0.000 0.000 0.263 98 G HA3 -0.401 3.559 3.960 0.000 0.000 0.263 98 G C 1.237 176.067 174.900 -0.118 0.000 0.977 98 G CA 1.623 46.667 45.100 -0.093 0.000 0.659 98 G HN 1.207 nan 8.290 nan 0.000 0.533 99 S N 0.150 115.773 115.700 -0.128 0.000 2.381 99 S HA -0.265 4.205 4.470 0.000 0.000 0.230 99 S C 1.983 176.490 174.600 -0.155 0.000 1.052 99 S CA 1.984 60.095 58.200 -0.149 0.000 1.068 99 S CB -0.280 62.841 63.200 -0.132 0.000 0.918 99 S HN 0.536 nan 8.310 nan 0.000 0.448 100 N N 1.445 120.064 118.700 -0.135 0.000 2.245 100 N HA 0.014 4.754 4.740 0.000 0.000 0.185 100 N C 2.230 177.702 175.510 -0.063 0.000 1.036 100 N CA 2.116 55.101 53.050 -0.108 0.000 0.857 100 N CB -1.283 37.142 38.487 -0.103 0.000 1.015 100 N HN 0.778 nan 8.380 nan 0.000 0.436 101 T N -1.282 113.241 114.554 -0.051 0.000 2.778 101 T HA -0.114 4.236 4.350 0.000 0.000 0.269 101 T C 1.894 176.621 174.700 0.044 0.000 1.050 101 T CA 1.713 63.821 62.100 0.013 0.000 1.137 101 T CB -0.821 68.052 68.868 0.008 0.000 0.860 101 T HN 0.065 nan 8.240 nan 0.000 0.468 102 T N 1.889 116.439 114.554 -0.006 0.000 2.770 102 T HA 0.207 4.558 4.350 0.000 0.000 0.263 102 T C 2.518 177.227 174.700 0.015 0.000 1.039 102 T CA 1.130 63.234 62.100 0.008 0.000 1.142 102 T CB -0.756 68.050 68.868 -0.104 0.000 0.868 102 T HN 0.596 nan 8.240 nan 0.000 0.435 103 A N 1.320 124.065 122.820 -0.125 0.000 1.930 103 A HA 0.216 4.537 4.320 0.000 0.000 0.217 103 A C 2.581 180.169 177.584 0.007 0.000 1.175 103 A CA 1.730 53.695 52.037 -0.119 0.000 0.627 103 A CB -0.970 17.882 19.000 -0.247 0.000 0.815 103 A HN 0.490 nan 8.150 nan 0.000 0.443 104 A N -0.129 122.722 122.820 0.053 0.000 1.898 104 A HA 0.206 4.526 4.320 0.000 0.000 0.216 104 A C 2.486 180.234 177.584 0.274 0.000 1.181 104 A CA 1.927 54.110 52.037 0.242 0.000 0.620 104 A CB -0.933 18.204 19.000 0.228 0.000 0.819 104 A HN 0.972 nan 8.150 nan 0.000 0.442 105 A N -0.396 122.530 122.820 0.177 0.000 1.873 105 A HA 0.152 4.472 4.320 0.000 0.000 0.215 105 A C 2.419 180.087 177.584 0.139 0.000 1.186 105 A CA 1.915 54.041 52.037 0.148 0.000 0.616 105 A CB -1.414 17.672 19.000 0.143 0.000 0.823 105 A HN 0.687 nan 8.150 nan 0.000 0.442 106 G N -0.448 108.482 108.800 0.215 0.000 2.433 106 G HA2 -0.134 3.827 3.960 0.000 0.000 0.216 106 G HA3 -0.134 3.827 3.960 0.000 0.000 0.216 106 G C 1.520 176.513 174.900 0.156 0.000 1.186 106 G CA 1.385 46.593 45.100 0.180 0.000 0.779 106 G HN 0.332 nan 8.290 nan 0.000 0.543 107 V N 1.648 121.701 119.914 0.231 0.000 2.343 107 V HA -0.125 3.996 4.120 0.000 0.000 0.247 107 V C 3.325 179.580 176.094 0.269 0.000 1.051 107 V CA 1.994 64.408 62.300 0.189 0.000 1.036 107 V CB -0.931 30.792 31.823 -0.167 0.000 0.654 107 V HN 0.480 nan 8.190 nan 0.000 0.451 108 A N -0.361 122.677 122.820 0.363 0.000 1.933 108 A HA -0.126 4.194 4.320 0.000 0.000 0.218 108 A C 2.234 179.804 177.584 -0.023 0.000 1.175 108 A CA 1.650 53.750 52.037 0.105 0.000 0.628 108 A CB -0.474 18.506 19.000 -0.034 0.000 0.814 108 A HN 0.507 nan 8.150 nan 0.000 0.444 109 L N -0.808 120.365 121.223 -0.083 0.000 2.056 109 L HA -0.127 4.213 4.340 0.000 0.000 0.207 109 L C 2.515 179.185 176.870 -0.334 0.000 1.078 109 L CA 0.894 55.603 54.840 -0.219 0.000 0.749 109 L CB -0.413 41.413 42.059 -0.388 0.000 0.901 109 L HN 0.245 nan 8.230 nan 0.000 0.433 110 V N -0.811 118.878 119.914 -0.376 0.000 2.358 110 V HA -0.223 3.897 4.120 0.000 0.000 0.246 110 V C 2.395 178.349 176.094 -0.234 0.000 1.047 110 V CA 1.364 63.454 62.300 -0.349 0.000 1.035 110 V CB -0.096 31.557 31.823 -0.284 0.000 0.658 110 V HN 0.181 nan 8.190 nan 0.000 0.452 111 V N 0.057 119.878 119.914 -0.155 0.000 2.295 111 V HA -0.305 3.815 4.120 0.000 0.000 0.246 111 V C 2.421 178.467 176.094 -0.081 0.000 1.049 111 V CA 2.406 64.625 62.300 -0.135 0.000 1.024 111 V CB -0.712 31.093 31.823 -0.031 0.000 0.648 111 V HN 0.550 nan 8.190 nan 0.000 0.447 112 K N 0.311 120.679 120.400 -0.054 0.000 2.057 112 K HA -0.176 4.144 4.320 0.000 0.000 0.207 112 K C 2.144 178.754 176.600 0.017 0.000 1.049 112 K CA 1.592 57.868 56.287 -0.018 0.000 0.931 112 K CB -0.295 32.199 32.500 -0.010 0.000 0.714 112 K HN 0.438 nan 8.250 nan 0.000 0.440 113 A N 0.750 123.590 122.820 0.032 0.000 2.015 113 A HA -0.006 4.315 4.320 0.000 0.000 0.219 113 A C 2.117 179.760 177.584 0.099 0.000 1.163 113 A CA 1.504 53.604 52.037 0.105 0.000 0.646 113 A CB -0.451 18.676 19.000 0.211 0.000 0.806 113 A HN 0.441 nan 8.150 nan 0.000 0.448 114 A N -1.935 120.914 122.820 0.049 0.000 2.235 114 A HA 0.397 4.717 4.320 0.000 0.000 0.208 114 A C 1.747 179.384 177.584 0.088 0.000 1.172 114 A CA 1.348 53.448 52.037 0.105 0.000 0.786 114 A CB -0.727 18.255 19.000 -0.031 0.000 0.804 114 A HN 1.767 nan 8.150 nan 0.000 0.479 115 G N -3.215 105.616 108.800 0.052 0.000 2.211 115 G HA2 0.215 4.176 3.960 0.000 0.000 0.201 115 G HA3 0.215 4.176 3.960 0.000 0.000 0.201 115 G C 1.352 176.265 174.900 0.021 0.000 0.997 115 G CA 0.647 45.773 45.100 0.043 0.000 0.652 115 G HN 2.023 nan 8.290 nan 0.000 0.500 116 G N -1.789 107.013 108.800 0.004 0.000 2.184 116 G HA2 0.169 4.129 3.960 0.000 0.000 0.206 116 G HA3 0.169 4.129 3.960 0.000 0.000 0.206 116 G C 0.063 174.959 174.900 -0.006 0.000 0.995 116 G CA 0.630 45.726 45.100 -0.007 0.000 0.651 116 G HN 1.782 nan 8.290 nan 0.000 0.511 117 S N -1.172 114.530 115.700 0.002 0.000 2.546 117 S HA 0.601 5.071 4.470 0.000 0.000 0.272 117 S C 0.336 174.949 174.600 0.022 0.000 1.140 117 S CA 0.046 58.253 58.200 0.011 0.000 0.920 117 S CB 2.321 65.533 63.200 0.020 0.000 1.083 117 S HN 1.478 nan 8.310 nan 0.000 0.476 118 V N -0.154 119.773 119.914 0.022 0.000 3.199 118 V HA 0.396 4.516 4.120 0.000 0.000 0.331 118 V C 0.208 176.366 176.094 0.106 0.000 1.446 118 V CA -0.495 61.852 62.300 0.080 0.000 1.120 118 V CB -0.476 31.306 31.823 -0.067 0.000 1.051 118 V HN 0.781 nan 8.190 nan 0.000 0.495 119 K N 1.181 121.617 120.400 0.060 0.000 2.350 119 K HA 0.579 4.899 4.320 0.000 0.000 0.279 119 K C 1.061 177.689 176.600 0.046 0.000 1.027 119 K CA 0.718 57.035 56.287 0.050 0.000 0.969 119 K CB 0.772 33.291 32.500 0.032 0.000 0.954 119 K HN 1.033 nan 8.250 nan 0.000 0.474 120 G N 1.886 110.715 108.800 0.048 0.000 2.179 120 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 120 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 120 G C -0.437 174.487 174.900 0.039 0.000 0.977 120 G CA 0.386 45.508 45.100 0.037 0.000 0.641 120 G HN 0.626 nan 8.290 nan 0.000 0.533 121 K N -0.103 120.341 120.400 0.074 0.000 2.221 121 K HA 0.558 4.878 4.320 0.000 0.000 0.243 121 K C -0.160 176.588 176.600 0.246 0.000 0.968 121 K CA -0.893 55.450 56.287 0.093 0.000 0.846 121 K CB 1.942 34.438 32.500 -0.007 0.000 1.141 121 K HN 0.106 nan 8.250 nan 0.000 0.434 122 K N 1.181 121.802 120.400 0.368 0.000 2.227 122 K HA 0.380 4.701 4.320 0.000 0.000 0.280 122 K C -1.300 175.434 176.600 0.223 0.000 1.041 122 K CA -0.326 56.091 56.287 0.216 0.000 0.905 122 K CB 1.099 33.665 32.500 0.110 0.000 1.068 122 K HN 0.701 nan 8.250 nan 0.000 0.470 123 A N 3.851 126.809 122.820 0.230 0.000 2.343 123 A HA 0.551 4.871 4.320 0.000 0.000 0.316 123 A C -1.233 176.455 177.584 0.174 0.000 1.104 123 A CA -0.743 51.470 52.037 0.294 0.000 0.768 123 A CB 1.486 20.686 19.000 0.334 0.000 1.213 123 A HN 0.474 nan 8.150 nan 0.000 0.456 124 V N 2.721 122.749 119.914 0.190 0.000 2.495 124 V HA 0.468 4.588 4.120 0.000 0.000 0.298 124 V C -0.467 175.726 176.094 0.164 0.000 1.031 124 V CA -0.521 61.854 62.300 0.125 0.000 0.871 124 V CB 1.760 33.634 31.823 0.085 0.000 0.988 124 V HN 0.638 nan 8.190 nan 0.000 0.432 125 V N 6.325 126.296 119.914 0.095 0.000 2.334 125 V HA 0.416 4.536 4.120 0.000 0.000 0.281 125 V C -0.078 176.060 176.094 0.074 0.000 1.016 125 V CA -0.437 61.923 62.300 0.100 0.000 0.832 125 V CB 1.385 33.211 31.823 0.004 0.000 0.999 125 V HN 0.630 nan 8.190 nan 0.000 0.439 126 L N 4.103 125.380 121.223 0.090 0.000 2.331 126 L HA 0.544 4.884 4.340 0.000 0.000 0.278 126 L C 1.106 178.010 176.870 0.057 0.000 1.106 126 L CA -0.102 54.774 54.840 0.060 0.000 0.824 126 L CB 1.090 43.178 42.059 0.050 0.000 1.142 126 L HN 0.907 nan 8.230 nan 0.000 0.443 127 A N 2.925 125.768 122.820 0.038 0.000 2.610 127 A HA -0.165 4.155 4.320 0.000 0.000 0.299 127 A C 1.072 178.672 177.584 0.027 0.000 1.487 127 A CA 0.703 52.758 52.037 0.030 0.000 0.743 127 A CB -1.928 17.092 19.000 0.034 0.000 1.070 127 A HN 1.073 nan 8.150 nan 0.000 0.439 128 G N -0.459 108.350 108.800 0.016 0.000 3.448 128 G HA2 0.326 4.286 3.960 0.000 0.000 0.261 128 G HA3 0.326 4.286 3.960 0.000 0.000 0.261 128 G C 1.073 175.960 174.900 -0.023 0.000 1.173 128 G CA 1.195 46.292 45.100 -0.004 0.000 0.835 128 G HN 1.436 nan 8.290 nan 0.000 0.534 129 T N -2.400 112.145 114.554 -0.014 0.000 3.118 129 T HA 0.257 4.607 4.350 0.000 0.000 0.260 129 T C 1.372 176.056 174.700 -0.026 0.000 1.139 129 T CA 0.343 62.432 62.100 -0.018 0.000 1.085 129 T CB 0.458 69.320 68.868 -0.010 0.000 0.934 129 T HN 0.171 nan 8.240 nan 0.000 0.518 130 G N 1.738 110.518 108.800 -0.033 0.000 2.580 130 G HA2 0.462 4.422 3.960 0.000 0.000 0.278 130 G HA3 0.462 4.422 3.960 0.000 0.000 0.278 130 G C -1.716 173.141 174.900 -0.072 0.000 1.212 130 G CA -1.570 43.502 45.100 -0.047 0.000 0.939 130 G HN -0.012 nan 8.290 nan 0.000 0.513 131 P HA -0.127 nan 4.420 nan 0.000 0.214 131 P C 2.071 179.278 177.300 -0.154 0.000 1.163 131 P CA 0.883 63.922 63.100 -0.102 0.000 0.889 131 P CB 0.089 31.730 31.700 -0.099 0.000 0.790 132 V N -0.400 119.389 119.914 -0.208 0.000 2.427 132 V HA -0.138 3.982 4.120 0.000 0.000 0.248 132 V C 2.554 178.465 176.094 -0.305 0.000 1.051 132 V CA 2.398 64.492 62.300 -0.343 0.000 1.048 132 V CB -1.911 29.593 31.823 -0.531 0.000 0.666 132 V HN 0.190 nan 8.190 nan 0.000 0.456 133 G N -0.453 108.234 108.800 -0.187 0.000 2.421 133 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 133 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 133 G C 1.627 176.441 174.900 -0.143 0.000 1.171 133 G CA 1.133 46.166 45.100 -0.112 0.000 0.775 133 G HN 0.403 nan 8.290 nan 0.000 0.543 134 M N -0.217 119.307 119.600 -0.126 0.000 2.067 134 M HA -0.023 4.457 4.480 0.000 0.000 0.260 134 M C 2.821 179.009 176.300 -0.186 0.000 1.069 134 M CA 1.163 56.393 55.300 -0.117 0.000 1.117 134 M CB -0.285 32.277 32.600 -0.062 0.000 1.334 134 M HN 0.022 nan 8.290 nan 0.000 0.407 135 R N 0.137 120.515 120.500 -0.205 0.000 2.096 135 R HA -0.047 4.294 4.340 0.000 0.000 0.235 135 R C 2.285 178.345 176.300 -0.400 0.000 1.127 135 R CA 1.403 57.327 56.100 -0.292 0.000 0.968 135 R CB -1.133 29.032 30.300 -0.224 0.000 0.861 135 R HN 0.366 nan 8.270 nan 0.000 0.440 136 S N 0.914 116.398 115.700 -0.359 0.000 2.368 136 S HA -0.103 4.367 4.470 0.000 0.000 0.225 136 S C 2.039 176.335 174.600 -0.507 0.000 1.030 136 S CA 1.220 59.154 58.200 -0.444 0.000 0.999 136 S CB -0.190 62.780 63.200 -0.383 0.000 0.844 136 S HN 0.477 nan 8.310 nan 0.000 0.459 137 A N 1.406 123.995 122.820 -0.385 0.000 1.972 137 A HA 0.137 4.457 4.320 0.000 0.000 0.219 137 A C 2.300 179.679 177.584 -0.342 0.000 1.169 137 A CA 1.627 53.474 52.037 -0.317 0.000 0.635 137 A CB -0.889 17.992 19.000 -0.199 0.000 0.810 137 A HN 0.511 nan 8.150 nan 0.000 0.446 138 A N -0.342 122.209 122.820 -0.449 0.000 1.897 138 A HA 0.077 4.397 4.320 0.000 0.000 0.215 138 A C 2.122 179.322 177.584 -0.640 0.000 1.181 138 A CA 1.273 52.934 52.037 -0.626 0.000 0.620 138 A CB -0.487 17.771 19.000 -1.237 0.000 0.821 138 A HN 0.451 nan 8.150 nan 0.000 0.443 139 L N -0.651 120.158 121.223 -0.690 0.000 2.093 139 L HA -0.119 4.221 4.340 0.000 0.000 0.208 139 L C 2.478 179.024 176.870 -0.539 0.000 1.085 139 L CA 0.771 55.159 54.840 -0.754 0.000 0.755 139 L CB -0.502 40.816 42.059 -1.235 0.000 0.904 139 L HN 0.353 nan 8.230 nan 0.000 0.435 140 L N -0.361 120.586 121.223 -0.460 0.000 2.056 140 L HA -0.172 4.168 4.340 0.000 0.000 0.207 140 L C 2.882 179.650 176.870 -0.170 0.000 1.078 140 L CA 1.123 55.792 54.840 -0.285 0.000 0.749 140 L CB -0.689 41.199 42.059 -0.286 0.000 0.901 140 L HN 0.225 nan 8.230 nan 0.000 0.433 141 A N 0.317 123.027 122.820 -0.184 0.000 1.902 141 A HA -0.123 4.197 4.320 0.000 0.000 0.217 141 A C 2.387 179.927 177.584 -0.075 0.000 1.181 141 A CA 1.640 53.616 52.037 -0.103 0.000 0.623 141 A CB -1.292 17.648 19.000 -0.099 0.000 0.818 141 A HN 0.434 nan 8.150 nan 0.000 0.443 142 G N -0.897 107.837 108.800 -0.111 0.000 2.470 142 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 142 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 142 G C 1.326 176.224 174.900 -0.005 0.000 1.121 142 G CA 1.242 46.315 45.100 -0.045 0.000 0.766 142 G HN 0.527 nan 8.290 nan 0.000 0.553 143 E N -0.388 119.802 120.200 -0.017 0.000 2.478 143 E HA 0.268 4.618 4.350 0.000 0.000 0.194 143 E C 1.794 178.403 176.600 0.016 0.000 1.045 143 E CA 0.670 57.083 56.400 0.021 0.000 0.868 143 E CB -0.215 29.498 29.700 0.022 0.000 0.885 143 E HN 0.366 nan 8.360 nan 0.000 0.505 144 G N -0.795 108.010 108.800 0.007 0.000 2.157 144 G HA2 -0.236 3.724 3.960 0.000 0.000 0.239 144 G HA3 -0.236 3.724 3.960 0.000 0.000 0.239 144 G C 0.406 175.325 174.900 0.031 0.000 0.982 144 G CA 0.126 45.238 45.100 0.019 0.000 0.650 144 G HN 0.547 nan 8.290 nan 0.000 0.527 145 A N -0.039 122.800 122.820 0.033 0.000 2.332 145 A HA 0.648 4.968 4.320 0.000 0.000 0.258 145 A C 0.416 178.034 177.584 0.057 0.000 1.087 145 A CA -0.055 52.027 52.037 0.074 0.000 0.802 145 A CB 0.353 19.416 19.000 0.106 0.000 1.042 145 A HN 0.461 nan 8.150 nan 0.000 0.489 146 E N 0.864 121.113 120.200 0.081 0.000 2.044 146 E HA 0.386 4.736 4.350 0.000 0.000 0.282 146 E C -1.133 175.504 176.600 0.060 0.000 1.031 146 E CA -0.387 56.049 56.400 0.059 0.000 0.824 146 E CB 1.085 30.824 29.700 0.066 0.000 1.076 146 E HN 0.315 nan 8.360 nan 0.000 0.395 147 V N 3.598 123.529 119.914 0.027 0.000 2.427 147 V HA 0.237 4.357 4.120 0.000 0.000 0.286 147 V C 0.082 176.181 176.094 0.008 0.000 1.034 147 V CA -0.817 61.490 62.300 0.012 0.000 0.893 147 V CB 1.669 33.467 31.823 -0.040 0.000 0.982 147 V HN 0.389 nan 8.190 nan 0.000 0.452 148 V N 5.853 125.777 119.914 0.018 0.000 2.409 148 V HA 0.409 4.529 4.120 0.000 0.000 0.291 148 V C -0.502 175.597 176.094 0.007 0.000 1.020 148 V CA -0.576 61.732 62.300 0.014 0.000 0.848 148 V CB 1.606 33.444 31.823 0.024 0.000 0.990 148 V HN 0.636 nan 8.190 nan 0.000 0.430 149 L N 6.519 127.740 121.223 -0.003 0.000 2.262 149 L HA 0.616 4.956 4.340 0.000 0.000 0.288 149 L C -0.218 176.653 176.870 0.002 0.000 1.035 149 L CA 0.040 54.875 54.840 -0.008 0.000 0.820 149 L CB 0.587 42.632 42.059 -0.024 0.000 1.204 149 L HN 0.753 nan 8.230 nan 0.000 0.424 150 C N 3.487 122.793 119.300 0.011 0.000 2.370 150 C HA 0.962 5.422 4.460 0.000 0.000 0.354 150 C C 0.770 175.767 174.990 0.011 0.000 1.218 150 C CA -0.381 58.645 59.018 0.013 0.000 2.154 150 C CB 0.531 28.284 27.740 0.021 0.000 2.391 150 C HN 1.021 nan 8.230 nan 0.000 0.540 151 G N 0.892 109.698 108.800 0.010 0.000 2.690 151 G HA2 0.480 4.440 3.960 0.000 0.000 0.291 151 G HA3 0.480 4.440 3.960 0.000 0.000 0.291 151 G C 0.108 175.013 174.900 0.009 0.000 1.403 151 G CA -0.558 44.547 45.100 0.008 0.000 0.864 151 G HN 0.739 nan 8.290 nan 0.000 0.480 152 R N -0.741 119.764 120.500 0.009 0.000 2.193 152 R HA 0.020 4.360 4.340 0.000 0.000 0.229 152 R C -0.006 176.298 176.300 0.007 0.000 1.110 152 R CA 1.032 57.137 56.100 0.009 0.000 0.988 152 R CB 0.003 30.308 30.300 0.008 0.000 0.871 152 R HN 0.150 nan 8.270 nan 0.000 0.458 153 K N 0.353 120.756 120.400 0.005 0.000 2.507 153 K HA 0.059 4.380 4.320 0.000 0.000 0.251 153 K C 0.092 176.694 176.600 0.004 0.000 0.943 153 K CA -0.441 55.849 56.287 0.004 0.000 0.794 153 K CB 1.959 34.461 32.500 0.003 0.000 1.188 153 K HN -0.088 nan 8.250 nan 0.000 0.428 154 L N 2.847 124.072 121.223 0.004 0.000 2.089 154 L HA -0.253 4.087 4.340 0.000 0.000 0.213 154 L C 1.675 178.547 176.870 0.002 0.000 1.079 154 L CA 2.271 57.113 54.840 0.003 0.000 0.758 154 L CB -0.454 41.607 42.059 0.003 0.000 0.891 154 L HN 0.824 nan 8.230 nan 0.000 0.433 155 D N -0.220 120.181 120.400 0.002 0.000 2.205 155 D HA -0.293 4.347 4.640 0.000 0.000 0.190 155 D C 2.018 178.318 176.300 -0.000 0.000 1.002 155 D CA 2.579 56.580 54.000 0.001 0.000 0.848 155 D CB -0.133 40.667 40.800 0.001 0.000 0.975 155 D HN 0.561 nan 8.370 nan 0.000 0.449 156 K N -0.104 120.296 120.400 -0.000 0.000 2.366 156 K HA 0.195 4.515 4.320 0.000 0.000 0.198 156 K C 2.083 178.682 176.600 -0.002 0.000 1.044 156 K CA 0.812 57.098 56.287 -0.002 0.000 0.973 156 K CB 0.059 32.557 32.500 -0.002 0.000 0.767 156 K HN 0.150 nan 8.250 nan 0.000 0.475 157 A N 1.853 124.673 122.820 -0.001 0.000 1.873 157 A HA -0.202 4.118 4.320 0.000 0.000 0.215 157 A C 2.297 179.880 177.584 -0.002 0.000 1.186 157 A CA 1.463 53.499 52.037 -0.001 0.000 0.616 157 A CB -0.455 18.546 19.000 0.001 0.000 0.823 157 A HN 0.265 nan 8.150 nan 0.000 0.442 158 Q N -0.046 119.754 119.800 -0.000 0.000 2.124 158 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 158 Q C 2.006 178.005 176.000 -0.000 0.000 0.977 158 Q CA 2.027 57.831 55.803 0.000 0.000 0.850 158 Q CB -0.629 28.110 28.738 0.001 0.000 0.901 158 Q HN 0.557 nan 8.270 nan 0.000 0.429 159 A N 0.082 122.901 122.820 -0.001 0.000 1.933 159 A HA -0.039 4.281 4.320 0.000 0.000 0.218 159 A C 2.250 179.833 177.584 -0.001 0.000 1.175 159 A CA 1.793 53.829 52.037 -0.002 0.000 0.628 159 A CB -1.055 17.944 19.000 -0.003 0.000 0.814 159 A HN 0.494 nan 8.150 nan 0.000 0.444 160 A N -0.082 122.737 122.820 -0.003 0.000 1.873 160 A HA 0.186 4.506 4.320 0.000 0.000 0.215 160 A C 2.531 180.115 177.584 -0.000 0.000 1.186 160 A CA 2.064 54.098 52.037 -0.005 0.000 0.616 160 A CB -1.092 17.902 19.000 -0.011 0.000 0.823 160 A HN 1.042 nan 8.150 nan 0.000 0.442 161 A N 0.114 122.933 122.820 -0.002 0.000 1.902 161 A HA -0.196 4.124 4.320 0.000 0.000 0.217 161 A C 1.757 179.348 177.584 0.011 0.000 1.181 161 A CA 1.981 54.018 52.037 0.001 0.000 0.623 161 A CB -0.669 18.330 19.000 -0.001 0.000 0.818 161 A HN 0.461 nan 8.150 nan 0.000 0.443 162 D N -0.571 119.834 120.400 0.008 0.000 2.117 162 D HA -0.114 4.526 4.640 0.000 0.000 0.197 162 D C 2.239 178.546 176.300 0.013 0.000 0.987 162 D CA 1.544 55.550 54.000 0.008 0.000 0.829 162 D CB -0.458 40.343 40.800 0.002 0.000 0.961 162 D HN 0.396 nan 8.370 nan 0.000 0.460 163 S N -0.289 115.419 115.700 0.013 0.000 2.356 163 S HA -0.130 4.340 4.470 0.000 0.000 0.223 163 S C 2.129 176.757 174.600 0.047 0.000 1.032 163 S CA 1.031 59.241 58.200 0.016 0.000 1.005 163 S CB -0.278 62.929 63.200 0.013 0.000 0.867 163 S HN 0.047 nan 8.310 nan 0.000 0.449 164 V N 2.940 122.902 119.914 0.080 0.000 2.261 164 V HA -0.154 3.966 4.120 0.000 0.000 0.246 164 V C 2.367 178.573 176.094 0.187 0.000 1.047 164 V CA 2.019 64.428 62.300 0.181 0.000 1.015 164 V CB -0.936 30.940 31.823 0.089 0.000 0.642 164 V HN 0.499 nan 8.190 nan 0.000 0.446 165 N N 0.308 119.062 118.700 0.089 0.000 2.149 165 N HA -0.203 4.537 4.740 0.000 0.000 0.188 165 N C 1.831 177.370 175.510 0.047 0.000 1.019 165 N CA 1.595 54.685 53.050 0.067 0.000 0.857 165 N CB -0.359 38.148 38.487 0.034 0.000 0.997 165 N HN 0.550 nan 8.380 nan 0.000 0.426 166 K N 0.790 121.202 120.400 0.019 0.000 2.103 166 K HA -0.067 4.253 4.320 0.000 0.000 0.204 166 K C 2.093 178.653 176.600 -0.067 0.000 1.052 166 K CA 0.782 57.059 56.287 -0.018 0.000 0.945 166 K CB 0.162 32.648 32.500 -0.024 0.000 0.722 166 K HN -0.099 nan 8.250 nan 0.000 0.443 167 R N 0.009 120.444 120.500 -0.108 0.000 2.073 167 R HA -0.026 4.315 4.340 0.000 0.000 0.229 167 R C 1.099 177.084 176.300 -0.526 0.000 1.120 167 R CA 1.613 57.501 56.100 -0.352 0.000 0.967 167 R CB -0.256 29.744 30.300 -0.501 0.000 0.862 167 R HN 0.205 nan 8.270 nan 0.000 0.436 168 F N 1.005 120.937 119.950 -0.030 0.000 2.653 168 F HA 0.386 4.913 4.527 0.000 0.000 0.304 168 F C -0.129 175.656 175.800 -0.025 0.000 1.092 168 F CA -0.465 57.517 58.000 -0.031 0.000 1.279 168 F CB 0.236 39.207 39.000 -0.047 0.000 1.044 168 F HN -0.150 nan 8.300 nan 0.000 0.564 169 K N 1.195 121.648 120.400 0.088 0.000 3.653 169 K HA -0.132 4.188 4.320 0.000 0.000 0.275 169 K C -0.522 176.119 176.600 0.068 0.000 0.962 169 K CA 0.548 56.869 56.287 0.056 0.000 0.773 169 K CB -1.859 30.662 32.500 0.034 0.000 1.463 169 K HN 0.299 nan 8.250 nan 0.000 0.450 170 V N -2.829 117.129 119.914 0.072 0.000 3.156 170 V HA 0.599 4.719 4.120 0.000 0.000 0.310 170 V C -0.409 175.703 176.094 0.030 0.000 1.234 170 V CA -1.079 61.249 62.300 0.046 0.000 1.065 170 V CB 2.275 34.121 31.823 0.039 0.000 1.088 170 V HN 0.232 nan 8.190 nan 0.000 0.451 171 N N 0.329 119.039 118.700 0.016 0.000 2.818 171 N HA 0.427 5.167 4.740 0.000 0.000 0.301 171 N C -0.803 174.710 175.510 0.005 0.000 1.821 171 N CA -0.156 52.902 53.050 0.012 0.000 0.930 171 N CB 0.460 38.954 38.487 0.012 0.000 1.263 171 N HN 0.679 nan 8.380 nan 0.000 0.487 172 V N 0.585 120.499 119.914 -0.000 0.000 2.715 172 V HA 0.195 4.315 4.120 0.000 0.000 0.299 172 V C 1.026 177.119 176.094 -0.002 0.000 1.054 172 V CA -0.032 62.262 62.300 -0.010 0.000 1.077 172 V CB 1.234 33.043 31.823 -0.023 0.000 0.972 172 V HN 0.422 nan 8.190 nan 0.000 0.484 173 T N 3.341 117.894 114.554 -0.001 0.000 2.925 173 T HA 0.738 5.088 4.350 0.000 0.000 0.285 173 T C -0.304 174.397 174.700 0.001 0.000 1.021 173 T CA -0.050 62.052 62.100 0.003 0.000 1.042 173 T CB 1.328 70.200 68.868 0.008 0.000 1.037 173 T HN 1.036 nan 8.240 nan 0.000 0.481 174 A N 2.037 124.859 122.820 0.003 0.000 2.355 174 A HA 0.928 5.248 4.320 0.000 0.000 0.324 174 A C -0.462 177.125 177.584 0.005 0.000 1.117 174 A CA -0.598 51.440 52.037 0.002 0.000 0.785 174 A CB 1.262 20.262 19.000 0.001 0.000 1.254 174 A HN 1.265 nan 8.150 nan 0.000 0.453 175 A N 0.966 123.790 122.820 0.006 0.000 2.498 175 A HA 0.717 5.037 4.320 0.000 0.000 0.298 175 A C -0.658 176.931 177.584 0.008 0.000 1.075 175 A CA -0.467 51.575 52.037 0.008 0.000 0.714 175 A CB 1.128 20.135 19.000 0.010 0.000 1.299 175 A HN 0.921 nan 8.150 nan 0.000 0.407 176 E N 0.768 120.972 120.200 0.008 0.000 2.174 176 E HA 0.512 4.862 4.350 0.000 0.000 0.282 176 E C -0.660 175.946 176.600 0.010 0.000 0.992 176 E CA -0.285 56.120 56.400 0.008 0.000 0.803 176 E CB 0.850 30.554 29.700 0.006 0.000 1.090 176 E HN 0.632 nan 8.360 nan 0.000 0.396 177 T N 1.706 116.266 114.554 0.011 0.000 3.068 177 T HA 0.554 4.904 4.350 0.000 0.000 0.364 177 T C 0.274 174.982 174.700 0.012 0.000 1.161 177 T CA -0.400 61.708 62.100 0.013 0.000 1.155 177 T CB 1.254 70.132 68.868 0.016 0.000 1.060 177 T HN 0.373 nan 8.240 nan 0.000 0.513 178 A N 2.205 125.032 122.820 0.011 0.000 2.238 178 A HA 0.427 4.747 4.320 0.000 0.000 0.210 178 A C 0.386 177.977 177.584 0.011 0.000 1.179 178 A CA 0.133 52.176 52.037 0.010 0.000 0.827 178 A CB -0.047 18.958 19.000 0.008 0.000 0.856 178 A HN 0.677 nan 8.150 nan 0.000 0.488 179 D N -2.069 118.338 120.400 0.012 0.000 2.467 179 D HA 0.346 4.987 4.640 0.000 0.000 0.245 179 D C 0.456 176.765 176.300 0.015 0.000 1.038 179 D CA -0.509 53.498 54.000 0.012 0.000 1.038 179 D CB 1.011 41.817 40.800 0.011 0.000 1.278 179 D HN -0.049 nan 8.370 nan 0.000 0.564 180 D N 0.008 120.418 120.400 0.015 0.000 2.103 180 D HA -0.059 4.581 4.640 0.000 0.000 0.199 180 D C 1.753 178.065 176.300 0.019 0.000 0.978 180 D CA 1.368 55.380 54.000 0.019 0.000 0.829 180 D CB -0.062 40.749 40.800 0.018 0.000 0.981 180 D HN 0.332 nan 8.370 nan 0.000 0.464 181 A N 0.081 122.910 122.820 0.015 0.000 1.892 181 A HA -0.189 4.131 4.320 0.000 0.000 0.218 181 A C 2.441 180.033 177.584 0.014 0.000 1.188 181 A CA 2.417 54.462 52.037 0.013 0.000 0.631 181 A CB -0.838 18.168 19.000 0.009 0.000 0.822 181 A HN 0.288 nan 8.150 nan 0.000 0.447 182 S N -0.826 114.882 115.700 0.013 0.000 2.402 182 S HA -0.127 4.344 4.470 0.000 0.000 0.229 182 S C 2.037 176.647 174.600 0.017 0.000 1.021 182 S CA 1.453 59.661 58.200 0.013 0.000 0.974 182 S CB -0.259 62.948 63.200 0.012 0.000 0.800 182 S HN 0.590 nan 8.310 nan 0.000 0.484 183 R N 1.280 121.793 120.500 0.021 0.000 2.075 183 R HA 0.085 4.426 4.340 0.000 0.000 0.232 183 R C 2.478 178.796 176.300 0.031 0.000 1.126 183 R CA 1.207 57.322 56.100 0.026 0.000 0.963 183 R CB -0.485 29.832 30.300 0.029 0.000 0.858 183 R HN 0.400 nan 8.270 nan 0.000 0.435 184 A N 0.338 123.176 122.820 0.030 0.000 2.015 184 A HA -0.180 4.140 4.320 0.000 0.000 0.219 184 A C 1.958 179.557 177.584 0.025 0.000 1.163 184 A CA 1.626 53.683 52.037 0.034 0.000 0.646 184 A CB -0.257 18.761 19.000 0.029 0.000 0.806 184 A HN 0.263 nan 8.150 nan 0.000 0.448 185 E N 0.106 120.317 120.200 0.018 0.000 2.170 185 E HA 0.122 4.472 4.350 0.000 0.000 0.191 185 E C 1.867 178.473 176.600 0.010 0.000 0.981 185 E CA 1.152 57.559 56.400 0.011 0.000 0.830 185 E CB -0.393 29.312 29.700 0.009 0.000 0.775 185 E HN 0.419 nan 8.360 nan 0.000 0.470 186 A N 0.323 123.152 122.820 0.015 0.000 2.067 186 A HA -0.067 4.253 4.320 0.000 0.000 0.219 186 A C 2.179 179.771 177.584 0.014 0.000 1.158 186 A CA 1.468 53.513 52.037 0.015 0.000 0.661 186 A CB -0.595 18.416 19.000 0.020 0.000 0.801 186 A HN 0.322 nan 8.150 nan 0.000 0.452 187 V N -2.959 116.966 119.914 0.018 0.000 3.541 187 V HA 0.141 4.262 4.120 0.000 0.000 0.267 187 V C 0.471 176.560 176.094 -0.009 0.000 1.213 187 V CA -0.053 62.255 62.300 0.014 0.000 1.149 187 V CB -0.788 31.057 31.823 0.037 0.000 0.822 187 V HN 0.344 nan 8.190 nan 0.000 0.462 188 K N 1.735 122.128 120.400 -0.011 0.000 2.412 188 K HA 0.456 4.776 4.320 0.000 0.000 0.281 188 K C 1.222 177.787 176.600 -0.058 0.000 1.027 188 K CA 0.702 56.971 56.287 -0.029 0.000 0.989 188 K CB 0.602 33.091 32.500 -0.018 0.000 0.935 188 K HN 0.571 nan 8.250 nan 0.000 0.475 189 G N 1.175 109.915 108.800 -0.100 0.000 2.176 189 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 189 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 189 G C 0.166 174.906 174.900 -0.266 0.000 0.979 189 G CA 0.055 45.063 45.100 -0.152 0.000 0.641 189 G HN 0.829 nan 8.290 nan 0.000 0.530 190 A N -0.226 122.461 122.820 -0.222 0.000 2.316 190 A HA 0.738 5.058 4.320 0.000 0.000 0.284 190 A C 0.981 178.311 177.584 -0.424 0.000 1.115 190 A CA 0.262 52.152 52.037 -0.244 0.000 0.812 190 A CB 0.385 19.341 19.000 -0.074 0.000 1.064 190 A HN 0.358 nan 8.150 nan 0.000 0.489 191 H N 0.727 119.628 119.070 -0.282 0.000 2.451 191 H HA 0.186 4.742 4.556 0.000 0.000 0.294 191 H C -0.677 174.133 175.328 -0.863 0.000 1.028 191 H CA 1.046 56.698 56.048 -0.660 0.000 1.349 191 H CB 0.263 29.424 29.762 -1.001 0.000 1.444 191 H HN 0.612 nan 8.280 nan 0.000 0.538 192 F N 0.968 121.020 119.950 0.170 0.000 2.547 192 F HA 0.386 4.913 4.527 0.000 0.000 0.316 192 F C -0.123 175.742 175.800 0.108 0.000 1.121 192 F CA -1.343 56.723 58.000 0.109 0.000 0.911 192 F CB 2.210 41.324 39.000 0.190 0.000 1.179 192 F HN -0.264 nan 8.300 nan 0.000 0.443 193 V N 0.162 120.147 119.914 0.119 0.000 2.680 193 V HA 0.729 4.849 4.120 0.000 0.000 0.309 193 V C -1.459 174.591 176.094 -0.074 0.000 1.052 193 V CA -0.921 61.434 62.300 0.091 0.000 0.908 193 V CB 1.847 33.665 31.823 -0.008 0.000 1.001 193 V HN 0.581 nan 8.190 nan 0.000 0.431 194 F N 2.108 122.039 119.950 -0.032 0.000 2.540 194 F HA 0.779 5.306 4.527 0.000 0.000 0.317 194 F C 0.555 176.332 175.800 -0.038 0.000 1.104 194 F CA -0.379 57.580 58.000 -0.068 0.000 0.913 194 F CB 2.583 41.580 39.000 -0.004 0.000 1.170 194 F HN 0.783 nan 8.300 nan 0.000 0.450 195 T N -0.238 114.365 114.554 0.082 0.000 2.770 195 T HA 0.741 5.092 4.350 0.000 0.000 0.283 195 T C -0.177 174.646 174.700 0.204 0.000 0.988 195 T CA -0.720 61.432 62.100 0.087 0.000 0.957 195 T CB 1.540 70.403 68.868 -0.010 0.000 0.930 195 T HN 0.786 nan 8.240 nan 0.000 0.443 196 A N 2.618 125.564 122.820 0.211 0.000 2.959 196 A HA 0.760 5.080 4.320 0.000 0.000 0.280 196 A C 0.828 178.473 177.584 0.101 0.000 0.953 196 A CA -0.503 51.671 52.037 0.229 0.000 1.047 196 A CB -0.278 18.833 19.000 0.186 0.000 1.147 196 A HN 1.119 nan 8.150 nan 0.000 0.489 197 G N -0.317 108.533 108.800 0.083 0.000 2.525 197 G HA2 0.571 4.532 3.960 0.000 0.000 0.287 197 G HA3 0.571 4.532 3.960 0.000 0.000 0.287 197 G C 0.562 175.485 174.900 0.038 0.000 1.350 197 G CA 0.008 45.136 45.100 0.048 0.000 1.039 197 G HN 1.017 nan 8.290 nan 0.000 0.513 198 A N -1.023 121.813 122.820 0.026 0.000 2.492 198 A HA 0.380 4.700 4.320 0.000 0.000 0.236 198 A C 0.602 178.201 177.584 0.025 0.000 1.078 198 A CA -0.147 51.902 52.037 0.020 0.000 0.773 198 A CB -0.129 18.881 19.000 0.016 0.000 1.023 198 A HN 0.542 nan 8.150 nan 0.000 0.504 199 I N 0.892 121.475 120.570 0.022 0.000 2.618 199 I HA 0.306 4.476 4.170 0.000 0.000 0.284 199 I C 1.478 177.608 176.117 0.023 0.000 1.146 199 I CA 1.362 62.677 61.300 0.025 0.000 1.425 199 I CB 0.169 38.182 38.000 0.022 0.000 1.383 199 I HN 1.032 nan 8.210 nan 0.000 0.562 200 G N 4.917 113.731 108.800 0.024 0.000 2.160 200 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 200 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 200 G C -0.657 174.255 174.900 0.020 0.000 1.022 200 G CA -0.177 44.936 45.100 0.021 0.000 0.741 200 G HN 0.484 nan 8.290 nan 0.000 0.508 201 L N -0.200 121.036 121.223 0.021 0.000 2.386 201 L HA 0.815 5.155 4.340 0.000 0.000 0.271 201 L C -0.179 176.702 176.870 0.020 0.000 0.993 201 L CA -1.291 53.561 54.840 0.020 0.000 0.819 201 L CB 1.881 43.952 42.059 0.020 0.000 1.294 201 L HN 0.252 nan 8.230 nan 0.000 0.414 202 E N 4.081 124.293 120.200 0.020 0.000 2.197 202 E HA 0.251 4.601 4.350 0.000 0.000 0.281 202 E C -0.489 176.124 176.600 0.022 0.000 0.995 202 E CA -0.542 55.870 56.400 0.020 0.000 0.808 202 E CB 1.034 30.749 29.700 0.025 0.000 1.093 202 E HN 0.747 nan 8.360 nan 0.000 0.394 203 L N 4.232 125.466 121.223 0.019 0.000 2.500 203 L HA 0.291 4.631 4.340 0.000 0.000 0.219 203 L C 0.406 177.294 176.870 0.031 0.000 1.057 203 L CA 0.431 55.284 54.840 0.022 0.000 0.854 203 L CB 0.137 42.208 42.059 0.020 0.000 1.078 203 L HN 0.633 nan 8.230 nan 0.000 0.480 204 L N 2.769 124.012 121.223 0.032 0.000 2.442 204 L HA 0.397 4.737 4.340 0.000 0.000 0.261 204 L C -2.361 174.600 176.870 0.152 0.000 1.000 204 L CA -1.571 53.314 54.840 0.076 0.000 0.882 204 L CB 2.213 44.294 42.059 0.038 0.000 1.207 204 L HN -0.158 nan 8.230 nan 0.000 0.443 205 P HA -0.046 nan 4.420 nan 0.000 0.269 205 P C 0.152 177.567 177.300 0.191 0.000 1.215 205 P CA 0.013 63.191 63.100 0.131 0.000 0.780 205 P CB 1.060 32.798 31.700 0.064 0.000 0.898 206 Q N 2.467 122.332 119.800 0.108 0.000 2.062 206 Q HA -0.262 4.078 4.340 0.000 0.000 0.209 206 Q C 2.039 177.853 176.000 -0.311 0.000 0.996 206 Q CA 2.699 58.425 55.803 -0.128 0.000 0.859 206 Q CB -0.767 27.891 28.738 -0.134 0.000 0.920 206 Q HN 0.592 nan 8.270 nan 0.000 0.415 207 A N -0.154 122.577 122.820 -0.149 0.000 2.186 207 A HA -0.058 4.263 4.320 0.000 0.000 0.219 207 A C 1.916 179.446 177.584 -0.090 0.000 1.159 207 A CA 1.464 53.419 52.037 -0.136 0.000 0.680 207 A CB -0.505 18.451 19.000 -0.073 0.000 0.787 207 A HN 0.522 nan 8.150 nan 0.000 0.467 208 A N -1.221 121.592 122.820 -0.012 0.000 2.238 208 A HA 0.224 4.545 4.320 0.000 0.000 0.210 208 A C 1.717 179.390 177.584 0.148 0.000 1.179 208 A CA 0.823 52.900 52.037 0.066 0.000 0.827 208 A CB -0.404 18.660 19.000 0.107 0.000 0.856 208 A HN 1.031 nan 8.150 nan 0.000 0.488 209 W N -2.193 119.087 121.300 -0.035 0.000 3.231 209 W HA 0.197 4.858 4.660 0.000 0.000 0.234 209 W C 0.899 177.400 176.519 -0.031 0.000 1.099 209 W CA 0.517 57.840 57.345 -0.037 0.000 1.467 209 W CB -0.138 29.296 29.460 -0.044 0.000 0.800 209 W HN 0.260 nan 8.180 nan 0.000 0.739 210 Q N 1.216 120.629 119.800 -0.645 0.000 2.436 210 Q HA -0.048 4.292 4.340 0.000 0.000 0.209 210 Q C 0.914 176.770 176.000 -0.240 0.000 0.965 210 Q CA 0.947 56.404 55.803 -0.577 0.000 0.910 210 Q CB -0.020 28.222 28.738 -0.826 0.000 0.980 210 Q HN 0.228 nan 8.270 nan 0.000 0.491 211 N N 0.421 119.024 118.700 -0.161 0.000 2.203 211 N HA 0.008 4.748 4.740 0.000 0.000 0.207 211 N C -0.560 174.921 175.510 -0.048 0.000 1.130 211 N CA 0.164 53.158 53.050 -0.093 0.000 0.861 211 N CB 0.746 39.181 38.487 -0.088 0.000 1.005 211 N HN 0.066 nan 8.380 nan 0.000 0.507 212 E N 0.732 120.918 120.200 -0.024 0.000 2.014 212 E HA 0.283 4.633 4.350 0.000 0.000 0.275 212 E C 0.596 177.191 176.600 -0.008 0.000 0.997 212 E CA -0.150 56.245 56.400 -0.008 0.000 0.804 212 E CB 0.451 30.161 29.700 0.016 0.000 1.090 212 E HN -0.055 nan 8.360 nan 0.000 0.401 213 S N 2.353 118.042 115.700 -0.019 0.000 2.381 213 S HA -0.311 4.159 4.470 0.000 0.000 0.230 213 S C 1.830 176.418 174.600 -0.019 0.000 1.052 213 S CA 1.898 60.090 58.200 -0.014 0.000 1.068 213 S CB -0.521 62.670 63.200 -0.016 0.000 0.918 213 S HN 0.721 nan 8.310 nan 0.000 0.448 214 S N 1.407 117.069 115.700 -0.065 0.000 2.419 214 S HA 0.010 4.481 4.470 0.000 0.000 0.233 214 S C 0.738 175.254 174.600 -0.139 0.000 1.016 214 S CA 0.335 58.450 58.200 -0.142 0.000 0.974 214 S CB -0.862 62.155 63.200 -0.304 0.000 0.786 214 S HN 0.465 nan 8.310 nan 0.000 0.492 215 I N 2.414 122.942 120.570 -0.071 0.000 2.587 215 I HA 0.056 4.227 4.170 0.000 0.000 0.284 215 I C 1.271 177.412 176.117 0.041 0.000 1.134 215 I CA 0.236 61.522 61.300 -0.023 0.000 1.410 215 I CB 0.573 38.626 38.000 0.087 0.000 1.392 215 I HN 0.370 nan 8.210 nan 0.000 0.545 216 E N 5.872 126.076 120.200 0.007 0.000 2.206 216 E HA 0.299 4.649 4.350 0.000 0.000 0.195 216 E C -0.046 176.673 176.600 0.199 0.000 0.935 216 E CA 0.562 57.025 56.400 0.105 0.000 0.875 216 E CB 0.671 30.436 29.700 0.108 0.000 0.841 216 E HN 0.505 nan 8.360 nan 0.000 0.477 217 I N 1.013 121.726 120.570 0.238 0.000 2.722 217 I HA 0.235 4.405 4.170 0.000 0.000 0.295 217 I C -1.021 175.128 176.117 0.053 0.000 1.161 217 I CA -1.264 60.175 61.300 0.231 0.000 1.032 217 I CB 2.563 40.766 38.000 0.338 0.000 1.244 217 I HN -0.206 nan 8.210 nan 0.000 0.421 218 V N 1.728 121.582 119.914 -0.100 0.000 2.769 218 V HA 1.019 5.139 4.120 0.000 0.000 0.312 218 V C -0.499 175.393 176.094 -0.338 0.000 1.061 218 V CA -0.537 61.556 62.300 -0.346 0.000 0.931 218 V CB 1.640 33.061 31.823 -0.670 0.000 1.010 218 V HN 0.865 nan 8.190 nan 0.000 0.433 219 A N 2.386 124.862 122.820 -0.573 0.000 2.422 219 A HA 0.817 5.137 4.320 0.000 0.000 0.302 219 A C -1.422 175.850 177.584 -0.519 0.000 1.041 219 A CA -0.340 51.354 52.037 -0.571 0.000 0.708 219 A CB 1.781 20.186 19.000 -0.993 0.000 1.257 219 A HN 1.023 nan 8.150 nan 0.000 0.414 220 D N 0.829 120.987 120.400 -0.404 0.000 2.649 220 D HA 0.486 5.126 4.640 0.000 0.000 0.249 220 D C -0.597 175.546 176.300 -0.262 0.000 1.112 220 D CA -0.173 53.650 54.000 -0.295 0.000 0.850 220 D CB 1.007 41.697 40.800 -0.185 0.000 1.399 220 D HN 0.425 nan 8.370 nan 0.000 0.503 221 Y N 1.578 121.892 120.300 0.022 0.000 2.457 221 Y HA 0.178 4.728 4.550 0.000 0.000 0.263 221 Y C 0.827 176.737 175.900 0.016 0.000 1.164 221 Y CA -0.541 57.575 58.100 0.028 0.000 1.274 221 Y CB 0.323 38.803 38.460 0.033 0.000 1.097 221 Y HN 0.274 nan 8.280 nan 0.000 0.523 222 N N 1.135 119.910 118.700 0.126 0.000 2.414 222 N HA 0.266 5.007 4.740 0.000 0.000 0.256 222 N C 0.452 175.996 175.510 0.056 0.000 1.029 222 N CA 0.203 53.301 53.050 0.080 0.000 0.948 222 N CB 1.416 39.935 38.487 0.052 0.000 1.102 222 N HN 0.182 nan 8.380 nan 0.000 0.496 223 A N 3.329 126.185 122.820 0.060 0.000 2.147 223 A HA 0.045 4.365 4.320 0.000 0.000 0.211 223 A C 0.804 178.413 177.584 0.041 0.000 1.160 223 A CA 0.286 52.355 52.037 0.052 0.000 0.781 223 A CB -0.206 18.831 19.000 0.062 0.000 0.842 223 A HN 0.726 nan 8.150 nan 0.000 0.475 224 Q N 0.870 120.692 119.800 0.037 0.000 2.314 224 Q HA 0.354 4.694 4.340 0.000 0.000 0.259 224 Q C -2.824 173.192 176.000 0.026 0.000 0.951 224 Q CA -2.603 53.218 55.803 0.031 0.000 0.909 224 Q CB 1.374 30.130 28.738 0.030 0.000 1.236 224 Q HN 0.080 nan 8.270 nan 0.000 0.444 225 P HA 0.019 nan 4.420 nan 0.000 0.266 225 P C -2.567 174.745 177.300 0.021 0.000 1.195 225 P CA -0.741 62.373 63.100 0.022 0.000 0.768 225 P CB 0.266 31.980 31.700 0.023 0.000 0.838 226 P HA 0.088 nan 4.420 nan 0.000 0.276 226 P C -0.315 176.995 177.300 0.017 0.000 1.230 226 P CA 0.172 63.283 63.100 0.019 0.000 0.776 226 P CB 0.627 32.338 31.700 0.019 0.000 0.888 227 L N 2.232 123.462 121.223 0.012 0.000 2.476 227 L HA 0.154 4.494 4.340 0.000 0.000 0.264 227 L C 2.358 179.226 176.870 -0.003 0.000 1.224 227 L CA -0.029 54.813 54.840 0.003 0.000 0.821 227 L CB -0.445 41.607 42.059 -0.011 0.000 1.101 227 L HN 0.470 nan 8.230 nan 0.000 0.488 228 G N 2.178 110.971 108.800 -0.011 0.000 2.432 228 G HA2 -0.065 3.895 3.960 0.000 0.000 0.219 228 G HA3 -0.065 3.895 3.960 0.000 0.000 0.219 228 G C 0.648 175.521 174.900 -0.044 0.000 1.135 228 G CA 0.335 45.426 45.100 -0.015 0.000 0.767 228 G HN 0.422 nan 8.290 nan 0.000 0.550 229 I N 1.287 121.803 120.570 -0.090 0.000 2.355 229 I HA 0.361 4.532 4.170 0.000 0.000 0.288 229 I C 0.760 176.855 176.117 -0.036 0.000 0.999 229 I CA -0.904 60.307 61.300 -0.147 0.000 1.163 229 I CB 1.749 39.517 38.000 -0.387 0.000 1.316 229 I HN 0.042 nan 8.210 nan 0.000 0.454 230 G N 3.166 112.028 108.800 0.103 0.000 2.483 230 G HA2 0.432 4.392 3.960 0.000 0.000 0.248 230 G HA3 0.432 4.392 3.960 0.000 0.000 0.248 230 G C 0.893 175.921 174.900 0.213 0.000 1.248 230 G CA 0.538 45.717 45.100 0.133 0.000 0.838 230 G HN 1.045 nan 8.290 nan 0.000 0.566 231 G N 0.618 109.458 108.800 0.068 0.000 2.213 231 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 231 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 231 G C 0.555 175.290 174.900 -0.275 0.000 0.991 231 G CA 0.625 45.713 45.100 -0.020 0.000 0.629 231 G HN 1.536 nan 8.290 nan 0.000 0.517 232 I N -2.709 117.718 120.570 -0.240 0.000 3.449 232 I HA 0.861 5.031 4.170 0.000 0.000 0.294 232 I C -0.795 175.313 176.117 -0.016 0.000 1.163 232 I CA -1.184 59.918 61.300 -0.329 0.000 1.010 232 I CB 1.951 39.760 38.000 -0.319 0.000 1.307 232 I HN -0.025 nan 8.210 nan 0.000 0.518 233 D N 0.458 120.904 120.400 0.076 0.000 2.481 233 D HA 0.442 5.082 4.640 0.000 0.000 0.244 233 D C 0.619 176.942 176.300 0.038 0.000 1.057 233 D CA -0.389 53.656 54.000 0.074 0.000 0.848 233 D CB 2.501 43.368 40.800 0.113 0.000 1.388 233 D HN 0.753 nan 8.370 nan 0.000 0.475 234 A N 2.405 125.243 122.820 0.031 0.000 1.986 234 A HA -0.193 4.127 4.320 0.000 0.000 0.220 234 A C 1.858 179.465 177.584 0.039 0.000 1.171 234 A CA 2.550 54.605 52.037 0.030 0.000 0.640 234 A CB -0.731 18.290 19.000 0.036 0.000 0.811 234 A HN 0.703 nan 8.150 nan 0.000 0.451 235 T N -2.753 111.825 114.554 0.039 0.000 3.081 235 T HA 0.059 4.409 4.350 0.000 0.000 0.255 235 T C 0.119 174.832 174.700 0.022 0.000 1.113 235 T CA 0.204 62.327 62.100 0.038 0.000 1.082 235 T CB -0.438 68.450 68.868 0.034 0.000 0.939 235 T HN 0.270 nan 8.240 nan 0.000 0.506 236 D N 2.482 122.892 120.400 0.017 0.000 2.583 236 D HA 0.092 4.732 4.640 0.000 0.000 0.232 236 D C 0.051 176.284 176.300 -0.111 0.000 1.128 236 D CA 0.833 54.817 54.000 -0.026 0.000 0.859 236 D CB 0.503 41.317 40.800 0.023 0.000 1.169 236 D HN 0.442 nan 8.370 nan 0.000 0.481 237 K N 1.217 121.496 120.400 -0.201 0.000 2.842 237 K HA 0.391 4.712 4.320 0.000 0.000 0.176 237 K C 0.220 176.432 176.600 -0.646 0.000 1.080 237 K CA -0.385 55.727 56.287 -0.292 0.000 0.954 237 K CB 0.132 32.627 32.500 -0.009 0.000 1.203 237 K HN 0.556 nan 8.250 nan 0.000 0.611 238 G N 2.397 110.347 108.800 -1.416 0.000 2.142 238 G HA2 -0.277 3.683 3.960 0.000 0.000 0.225 238 G HA3 -0.277 3.683 3.960 0.000 0.000 0.225 238 G C -0.140 174.522 174.900 -0.398 0.000 1.015 238 G CA 0.190 44.663 45.100 -1.045 0.000 0.716 238 G HN 0.499 nan 8.290 nan 0.000 0.508 239 K N 0.397 120.622 120.400 -0.291 0.000 2.258 239 K HA 0.386 4.706 4.320 0.000 0.000 0.264 239 K C 0.356 176.921 176.600 -0.057 0.000 1.007 239 K CA -0.155 56.048 56.287 -0.141 0.000 0.941 239 K CB 0.333 32.784 32.500 -0.083 0.000 0.966 239 K HN 0.400 nan 8.250 nan 0.000 0.480 240 E N 2.077 122.191 120.200 -0.144 0.000 2.249 240 E HA 0.155 4.505 4.350 0.000 0.000 0.280 240 E C -1.338 175.138 176.600 -0.207 0.000 1.016 240 E CA -0.298 56.063 56.400 -0.064 0.000 0.830 240 E CB 0.837 30.499 29.700 -0.063 0.000 1.081 240 E HN 0.413 nan 8.360 nan 0.000 0.395 241 Y N 1.717 122.066 120.300 0.082 0.000 2.512 241 Y HA 0.409 4.959 4.550 0.000 0.000 0.326 241 Y C 0.609 176.496 175.900 -0.022 0.000 1.008 241 Y CA -0.100 58.029 58.100 0.048 0.000 1.139 241 Y CB 1.238 39.783 38.460 0.142 0.000 1.137 241 Y HN 0.821 nan 8.280 nan 0.000 0.630 242 G N 0.359 109.201 108.800 0.070 0.000 2.456 242 G HA2 -0.113 3.847 3.960 0.000 0.000 0.204 242 G HA3 -0.113 3.847 3.960 0.000 0.000 0.204 242 G C 0.930 175.858 174.900 0.048 0.000 1.193 242 G CA -0.234 44.882 45.100 0.027 0.000 1.220 242 G HN 0.647 nan 8.290 nan 0.000 0.565 243 G N 0.581 109.416 108.800 0.057 0.000 3.042 243 G HA2 0.416 4.376 3.960 0.000 0.000 0.212 243 G HA3 0.416 4.376 3.960 0.000 0.000 0.212 243 G C 0.709 175.678 174.900 0.116 0.000 1.166 243 G CA 1.105 46.246 45.100 0.067 0.000 0.767 243 G HN 0.646 nan 8.290 nan 0.000 0.546 244 K N 0.208 120.712 120.400 0.174 0.000 2.117 244 K HA 0.613 4.934 4.320 0.000 0.000 0.240 244 K C -0.032 176.739 176.600 0.284 0.000 1.031 244 K CA -0.247 56.210 56.287 0.284 0.000 0.909 244 K CB 0.700 33.501 32.500 0.502 0.000 1.097 244 K HN -0.031 nan 8.250 nan 0.000 0.492 245 R N -0.308 120.351 120.500 0.265 0.000 2.698 245 R HA 0.581 4.921 4.340 0.000 0.000 0.275 245 R C -1.378 174.954 176.300 0.054 0.000 1.001 245 R CA -0.952 55.240 56.100 0.152 0.000 0.896 245 R CB 2.153 32.503 30.300 0.084 0.000 1.218 245 R HN 0.700 nan 8.270 nan 0.000 0.462 246 A N 2.166 124.959 122.820 -0.045 0.000 2.401 246 A HA 0.827 5.148 4.320 0.000 0.000 0.310 246 A C -1.414 175.948 177.584 -0.370 0.000 1.075 246 A CA -0.593 51.343 52.037 -0.169 0.000 0.746 246 A CB 1.032 19.951 19.000 -0.136 0.000 1.277 246 A HN 0.529 nan 8.150 nan 0.000 0.425 247 F N 1.375 121.226 119.950 -0.165 0.000 2.445 247 F HA 0.548 5.075 4.527 0.000 0.000 0.348 247 F C 0.986 176.694 175.800 -0.154 0.000 1.125 247 F CA -0.273 57.645 58.000 -0.136 0.000 0.983 247 F CB 2.147 41.039 39.000 -0.180 0.000 1.198 247 F HN 0.769 nan 8.300 nan 0.000 0.436 248 G N 0.874 109.693 108.800 0.032 0.000 2.547 248 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 248 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 248 G C 0.779 175.705 174.900 0.043 0.000 1.211 248 G CA -0.176 44.929 45.100 0.010 0.000 0.950 248 G HN 0.797 nan 8.290 nan 0.000 0.504 249 A N -0.224 122.621 122.820 0.042 0.000 1.930 249 A HA 0.010 4.330 4.320 0.000 0.000 0.217 249 A C 2.342 179.986 177.584 0.099 0.000 1.175 249 A CA 1.084 53.170 52.037 0.082 0.000 0.627 249 A CB -0.389 18.665 19.000 0.090 0.000 0.815 249 A HN 0.512 nan 8.150 nan 0.000 0.443 250 L N -0.891 120.381 121.223 0.081 0.000 2.093 250 L HA -0.072 4.268 4.340 0.000 0.000 0.208 250 L C 2.804 179.731 176.870 0.095 0.000 1.085 250 L CA 0.936 55.827 54.840 0.085 0.000 0.755 250 L CB -0.780 41.320 42.059 0.067 0.000 0.904 250 L HN 0.478 nan 8.230 nan 0.000 0.435 251 G N 0.409 109.267 108.800 0.096 0.000 2.418 251 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 251 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 251 G C 1.601 176.597 174.900 0.159 0.000 1.158 251 G CA 0.590 45.762 45.100 0.119 0.000 0.771 251 G HN 0.259 nan 8.290 nan 0.000 0.545 252 I N 1.174 121.842 120.570 0.163 0.000 2.252 252 I HA -0.042 4.128 4.170 0.000 0.000 0.245 252 I C 3.046 179.256 176.117 0.154 0.000 1.102 252 I CA 0.921 62.315 61.300 0.156 0.000 1.385 252 I CB -0.354 37.729 38.000 0.139 0.000 1.064 252 I HN 0.238 nan 8.210 nan 0.000 0.414 253 G N 0.390 109.279 108.800 0.149 0.000 2.448 253 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 253 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 253 G C 1.691 176.675 174.900 0.141 0.000 1.127 253 G CA 0.805 45.995 45.100 0.151 0.000 0.766 253 G HN 0.507 nan 8.290 nan 0.000 0.552 254 G N 0.773 109.645 108.800 0.120 0.000 2.418 254 G HA2 -0.114 3.847 3.960 0.000 0.000 0.217 254 G HA3 -0.114 3.847 3.960 0.000 0.000 0.217 254 G C 1.690 176.651 174.900 0.101 0.000 1.158 254 G CA 1.038 46.198 45.100 0.100 0.000 0.771 254 G HN 0.416 nan 8.290 nan 0.000 0.545 255 L N 0.720 122.009 121.223 0.110 0.000 2.072 255 L HA 0.168 4.508 4.340 0.000 0.000 0.205 255 L C 2.552 179.494 176.870 0.120 0.000 1.079 255 L CA 2.030 56.932 54.840 0.103 0.000 0.752 255 L CB -0.480 41.639 42.059 0.100 0.000 0.906 255 L HN 0.111 nan 8.230 nan 0.000 0.436 256 K N 0.123 120.608 120.400 0.142 0.000 2.074 256 K HA -0.226 4.094 4.320 0.000 0.000 0.209 256 K C 2.107 178.828 176.600 0.202 0.000 1.048 256 K CA 2.232 58.621 56.287 0.169 0.000 0.926 256 K CB -0.634 31.971 32.500 0.175 0.000 0.713 256 K HN 0.471 nan 8.250 nan 0.000 0.444 257 L N 0.860 122.191 121.223 0.180 0.000 2.017 257 L HA -0.206 4.134 4.340 0.000 0.000 0.208 257 L C 2.652 179.583 176.870 0.101 0.000 1.073 257 L CA 1.734 56.663 54.840 0.147 0.000 0.745 257 L CB -0.272 41.842 42.059 0.092 0.000 0.894 257 L HN 0.193 nan 8.230 nan 0.000 0.432 258 K N -0.501 119.950 120.400 0.085 0.000 2.097 258 K HA -0.221 4.099 4.320 0.000 0.000 0.206 258 K C 1.980 178.631 176.600 0.084 0.000 1.049 258 K CA 1.302 57.626 56.287 0.063 0.000 0.933 258 K CB -0.329 32.204 32.500 0.054 0.000 0.717 258 K HN 0.111 nan 8.250 nan 0.000 0.442 259 L N 0.569 121.860 121.223 0.113 0.000 2.027 259 L HA -0.188 4.152 4.340 0.000 0.000 0.206 259 L C 2.318 179.288 176.870 0.166 0.000 1.074 259 L CA 1.858 56.770 54.840 0.120 0.000 0.745 259 L CB -0.595 41.539 42.059 0.124 0.000 0.898 259 L HN 0.254 nan 8.230 nan 0.000 0.433 260 H N -0.710 118.407 119.070 0.077 0.000 2.353 260 H HA -0.142 4.414 4.556 0.000 0.000 0.300 260 H C 2.329 177.673 175.328 0.026 0.000 1.090 260 H CA 1.512 57.610 56.048 0.082 0.000 1.327 260 H CB 0.155 29.997 29.762 0.135 0.000 1.383 260 H HN 0.303 nan 8.280 nan 0.000 0.508 261 R N 0.192 120.763 120.500 0.118 0.000 2.081 261 R HA -0.106 4.234 4.340 0.000 0.000 0.235 261 R C 2.627 178.947 176.300 0.033 0.000 1.131 261 R CA 1.024 57.134 56.100 0.016 0.000 0.960 261 R CB -0.267 30.019 30.300 -0.023 0.000 0.856 261 R HN 0.331 nan 8.270 nan 0.000 0.436 262 A N 0.683 123.528 122.820 0.041 0.000 1.933 262 A HA -0.164 4.156 4.320 0.000 0.000 0.218 262 A C 2.380 179.937 177.584 -0.045 0.000 1.175 262 A CA 1.352 53.397 52.037 0.013 0.000 0.628 262 A CB -0.732 18.286 19.000 0.031 0.000 0.814 262 A HN 0.448 nan 8.150 nan 0.000 0.444 263 C N -0.394 118.876 119.300 -0.050 0.000 2.429 263 C HA -0.078 4.382 4.460 0.000 0.000 0.277 263 C C 2.510 177.306 174.990 -0.323 0.000 1.262 263 C CA 0.681 59.538 59.018 -0.269 0.000 1.733 263 C CB -1.093 26.551 27.740 -0.160 0.000 2.010 263 C HN 0.583 nan 8.230 nan 0.000 0.483 264 I N 1.858 122.371 120.570 -0.095 0.000 2.208 264 I HA -0.216 3.954 4.170 0.000 0.000 0.245 264 I C 2.755 178.825 176.117 -0.079 0.000 1.097 264 I CA 2.098 63.351 61.300 -0.078 0.000 1.363 264 I CB -1.691 36.319 38.000 0.017 0.000 1.051 264 I HN 0.292 nan 8.210 nan 0.000 0.413 265 A N 0.588 123.396 122.820 -0.019 0.000 1.933 265 A HA -0.179 4.141 4.320 0.000 0.000 0.218 265 A C 2.220 179.795 177.584 -0.016 0.000 1.175 265 A CA 1.252 53.327 52.037 0.063 0.000 0.628 265 A CB -0.353 18.671 19.000 0.040 0.000 0.814 265 A HN 0.243 nan 8.150 nan 0.000 0.444 266 K N 0.138 120.434 120.400 -0.173 0.000 2.209 266 K HA -0.039 4.282 4.320 0.000 0.000 0.204 266 K C 1.712 178.171 176.600 -0.235 0.000 1.048 266 K CA 0.929 57.095 56.287 -0.202 0.000 0.940 266 K CB -0.653 31.597 32.500 -0.417 0.000 0.729 266 K HN 0.598 nan 8.250 nan 0.000 0.451 267 L N -0.472 120.497 121.223 -0.423 0.000 2.265 267 L HA -0.106 4.234 4.340 0.000 0.000 0.215 267 L C 1.633 178.189 176.870 -0.524 0.000 1.117 267 L CA 1.088 55.638 54.840 -0.483 0.000 0.782 267 L CB -0.419 41.236 42.059 -0.673 0.000 0.914 267 L HN 0.033 nan 8.230 nan 0.000 0.441 268 F N -0.644 119.294 119.950 -0.020 0.000 2.727 268 F HA 0.075 4.602 4.527 0.000 0.000 0.302 268 F C 1.951 177.752 175.800 0.000 0.000 1.097 268 F CA -0.049 57.948 58.000 -0.005 0.000 1.330 268 F CB 0.051 39.042 39.000 -0.014 0.000 1.084 268 F HN 0.031 nan 8.300 nan 0.000 0.578 269 E N -0.032 120.228 120.200 0.099 0.000 2.447 269 E HA 0.058 4.408 4.350 0.000 0.000 0.195 269 E C 0.648 177.282 176.600 0.057 0.000 1.028 269 E CA 0.382 56.830 56.400 0.080 0.000 0.876 269 E CB 0.349 30.090 29.700 0.067 0.000 0.885 269 E HN 0.308 nan 8.360 nan 0.000 0.500 270 S N -0.922 114.804 115.700 0.044 0.000 2.636 270 S HA 0.202 4.672 4.470 0.000 0.000 0.268 270 S C -0.022 174.573 174.600 -0.008 0.000 1.159 270 S CA -0.514 57.697 58.200 0.018 0.000 0.815 270 S CB 1.299 64.512 63.200 0.021 0.000 1.130 270 S HN -0.023 nan 8.310 nan 0.000 0.471 271 S N -0.756 114.915 115.700 -0.048 0.000 2.575 271 S HA 0.371 4.842 4.470 0.000 0.000 0.237 271 S C 0.148 174.656 174.600 -0.155 0.000 0.975 271 S CA -0.396 57.742 58.200 -0.103 0.000 0.960 271 S CB -0.526 62.593 63.200 -0.136 0.000 0.822 271 S HN 0.733 nan 8.310 nan 0.000 0.472 272 E N 1.118 121.265 120.200 -0.088 0.000 2.630 272 E HA 0.224 4.575 4.350 0.000 0.000 0.218 272 E C 0.774 177.363 176.600 -0.018 0.000 0.977 272 E CA -0.429 55.916 56.400 -0.091 0.000 1.038 272 E CB 0.694 30.348 29.700 -0.077 0.000 1.051 272 E HN 0.542 nan 8.360 nan 0.000 0.487 273 G N 1.170 110.008 108.800 0.063 0.000 2.442 273 G HA2 0.306 4.266 3.960 0.000 0.000 0.249 273 G HA3 0.306 4.266 3.960 0.000 0.000 0.249 273 G C -0.177 174.831 174.900 0.180 0.000 1.263 273 G CA -0.151 45.054 45.100 0.176 0.000 0.846 273 G HN 0.012 nan 8.290 nan 0.000 0.555 274 V N 2.981 122.909 119.914 0.023 0.000 2.398 274 V HA 0.266 4.386 4.120 0.000 0.000 0.282 274 V C -1.042 175.040 176.094 -0.019 0.000 1.014 274 V CA -0.629 61.749 62.300 0.129 0.000 0.838 274 V CB 0.789 32.658 31.823 0.076 0.000 1.018 274 V HN 0.599 nan 8.190 nan 0.000 0.432 275 F N 3.419 123.492 119.950 0.205 0.000 2.309 275 F HA 0.540 5.067 4.527 0.000 0.000 0.366 275 F C 0.503 176.309 175.800 0.010 0.000 1.104 275 F CA -0.219 57.841 58.000 0.100 0.000 1.179 275 F CB 0.676 39.709 39.000 0.056 0.000 1.437 275 F HN 0.447 nan 8.300 nan 0.000 0.528 276 D N 1.121 121.555 120.400 0.056 0.000 2.712 276 D HA 0.549 5.189 4.640 0.000 0.000 0.252 276 D C 1.381 177.697 176.300 0.027 0.000 1.123 276 D CA -0.115 53.851 54.000 -0.057 0.000 1.109 276 D CB 1.663 42.469 40.800 0.011 0.000 1.313 276 D HN 0.306 nan 8.370 nan 0.000 0.629 277 A N 0.201 123.057 122.820 0.061 0.000 1.903 277 A HA -0.254 4.066 4.320 0.000 0.000 0.219 277 A C 1.832 179.487 177.584 0.118 0.000 1.191 277 A CA 2.424 54.511 52.037 0.082 0.000 0.638 277 A CB -0.798 18.261 19.000 0.098 0.000 0.823 277 A HN 0.631 nan 8.150 nan 0.000 0.451 278 E N -0.286 120.021 120.200 0.178 0.000 2.031 278 E HA -0.155 4.195 4.350 0.000 0.000 0.193 278 E C 2.145 178.797 176.600 0.087 0.000 0.994 278 E CA 1.450 57.940 56.400 0.151 0.000 0.800 278 E CB -0.163 29.630 29.700 0.154 0.000 0.752 278 E HN 0.562 nan 8.360 nan 0.000 0.447 279 E N 0.109 120.302 120.200 -0.012 0.000 2.152 279 E HA -0.073 4.277 4.350 0.000 0.000 0.192 279 E C 2.218 178.838 176.600 0.033 0.000 0.983 279 E CA 0.528 56.853 56.400 -0.124 0.000 0.818 279 E CB -0.079 29.311 29.700 -0.518 0.000 0.758 279 E HN 0.325 nan 8.360 nan 0.000 0.467 280 I N 0.319 120.967 120.570 0.130 0.000 2.179 280 I HA -0.296 3.874 4.170 0.000 0.000 0.242 280 I C 2.439 178.658 176.117 0.170 0.000 1.088 280 I CA 1.059 62.485 61.300 0.210 0.000 1.357 280 I CB -0.310 37.790 38.000 0.167 0.000 1.051 280 I HN 0.060 nan 8.210 nan 0.000 0.409 281 Y N 1.911 122.222 120.300 0.017 0.000 2.181 281 Y HA -0.295 4.255 4.550 0.000 0.000 0.288 281 Y C 2.548 178.449 175.900 0.002 0.000 1.146 281 Y CA 1.720 59.815 58.100 -0.009 0.000 1.164 281 Y CB -0.349 38.080 38.460 -0.053 0.000 0.982 281 Y HN 0.015 nan 8.280 nan 0.000 0.515 282 K N -0.373 119.980 120.400 -0.078 0.000 2.063 282 K HA -0.218 4.102 4.320 0.000 0.000 0.208 282 K C 2.051 178.583 176.600 -0.113 0.000 1.048 282 K CA 1.709 57.906 56.287 -0.150 0.000 0.928 282 K CB -0.469 32.001 32.500 -0.051 0.000 0.713 282 K HN 0.391 nan 8.250 nan 0.000 0.442 283 L N 0.786 122.005 121.223 -0.005 0.000 2.109 283 L HA 0.027 4.367 4.340 0.000 0.000 0.207 283 L C 2.180 179.042 176.870 -0.013 0.000 1.086 283 L CA 1.854 56.715 54.840 0.035 0.000 0.760 283 L CB -0.679 41.465 42.059 0.142 0.000 0.910 283 L HN 0.204 nan 8.230 nan 0.000 0.437 284 A N -0.433 122.372 122.820 -0.026 0.000 1.948 284 A HA -0.263 4.057 4.320 0.000 0.000 0.220 284 A C 2.336 179.851 177.584 -0.115 0.000 1.177 284 A CA 2.104 54.123 52.037 -0.030 0.000 0.636 284 A CB -0.525 18.500 19.000 0.040 0.000 0.815 284 A HN 0.519 nan 8.150 nan 0.000 0.449 285 K N -0.585 119.651 120.400 -0.273 0.000 2.097 285 K HA -0.121 4.199 4.320 0.000 0.000 0.205 285 K C 1.921 178.442 176.600 -0.131 0.000 1.050 285 K CA 1.451 57.581 56.287 -0.262 0.000 0.938 285 K CB -0.153 32.105 32.500 -0.404 0.000 0.718 285 K HN 0.623 nan 8.250 nan 0.000 0.442 286 E N 0.333 120.472 120.200 -0.100 0.000 2.153 286 E HA -0.122 4.228 4.350 0.000 0.000 0.194 286 E C 1.758 178.343 176.600 -0.024 0.000 0.988 286 E CA 1.137 57.508 56.400 -0.049 0.000 0.811 286 E CB 0.065 29.749 29.700 -0.026 0.000 0.746 286 E HN 0.293 nan 8.360 nan 0.000 0.466 287 M N 0.015 119.605 119.600 -0.017 0.000 2.492 287 M HA 0.163 4.644 4.480 0.000 0.000 0.255 287 M C 1.055 177.361 176.300 0.011 0.000 1.139 287 M CA -0.253 55.051 55.300 0.006 0.000 1.096 287 M CB 0.436 33.049 32.600 0.023 0.000 1.360 287 M HN -0.045 nan 8.290 nan 0.000 0.480 288 A N 0.000 122.819 122.820 -0.002 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.045 52.037 0.013 0.000 0.836 288 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486