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 2h66_1_B DATA FIRST_RESID 2 DATA SEQUENCE PTYVGKEAPF FKAEAVFGDN SFGEVNLTQF IGKKYVLLYF YPLDFTFVCP DATA SEQUENCE SEIIALDKAL DAFHERNVEL LGCSVDSKYT HLAWKKTPLA KGGIGNIKHT DATA SEQUENCE LLSDITKSIS KDYNVLFDDS VSLRAFVLID MNGIVQHLLV NNLAIGRSVD DATA SEQUENCE EILRIIDAIQ HHEKYGDVCP A 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.270 177.300 -0.050 0.000 1.155 2 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 2 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 3 T N -0.351 114.145 114.554 -0.097 0.000 2.913 3 T HA 0.329 4.678 4.350 -0.001 0.000 0.297 3 T C 0.722 175.323 174.700 -0.165 0.000 1.029 3 T CA -0.139 61.829 62.100 -0.221 0.000 1.104 3 T CB 0.108 68.820 68.868 -0.260 0.000 0.964 3 T HN 0.455 nan 8.240 nan 0.000 0.532 4 Y N 2.595 122.882 120.300 -0.022 0.000 2.490 4 Y HA 0.478 5.027 4.550 -0.001 0.000 0.281 4 Y C 0.461 176.369 175.900 0.013 0.000 1.174 4 Y CA -0.855 57.233 58.100 -0.020 0.000 1.295 4 Y CB -0.516 37.904 38.460 -0.066 0.000 1.062 4 Y HN 0.172 nan 8.280 nan 0.000 0.522 5 V N 2.488 122.327 119.914 -0.126 0.000 2.585 5 V HA 0.305 4.425 4.120 -0.001 0.000 0.296 5 V C 1.349 177.474 176.094 0.053 0.000 1.035 5 V CA 0.903 63.214 62.300 0.018 0.000 1.084 5 V CB 0.343 32.125 31.823 -0.069 0.000 0.953 5 V HN 0.790 nan 8.190 nan 0.000 0.483 6 G N 4.008 112.865 108.800 0.096 0.000 2.205 6 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.261 6 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.261 6 G C 0.279 175.226 174.900 0.079 0.000 0.980 6 G CA 0.596 45.742 45.100 0.078 0.000 0.632 6 G HN 0.614 nan 8.290 nan 0.000 0.533 7 K N 0.334 120.796 120.400 0.103 0.000 2.246 7 K HA 0.522 4.842 4.320 -0.001 0.000 0.239 7 K C 0.089 176.759 176.600 0.117 0.000 1.089 7 K CA -0.599 55.746 56.287 0.096 0.000 0.892 7 K CB 1.024 33.578 32.500 0.090 0.000 1.334 7 K HN 0.427 nan 8.250 nan 0.000 0.507 8 E N 0.555 120.808 120.200 0.089 0.000 2.338 8 E HA 0.335 4.684 4.350 -0.001 0.000 0.272 8 E C -0.643 175.994 176.600 0.062 0.000 1.029 8 E CA -0.702 55.743 56.400 0.076 0.000 0.872 8 E CB 0.804 30.536 29.700 0.054 0.000 1.015 8 E HN 0.509 nan 8.360 nan 0.000 0.417 9 A N 4.872 127.735 122.820 0.072 0.000 2.566 9 A HA 0.116 4.436 4.320 -0.001 0.000 0.245 9 A C -1.974 175.591 177.584 -0.032 0.000 1.056 9 A CA -0.991 51.067 52.037 0.034 0.000 0.757 9 A CB -0.634 18.489 19.000 0.205 0.000 0.979 9 A HN 0.503 nan 8.150 nan 0.000 0.508 10 P HA 0.026 nan 4.420 nan 0.000 0.264 10 P C -0.148 177.226 177.300 0.125 0.000 1.183 10 P CA 0.195 63.187 63.100 -0.180 0.000 0.763 10 P CB 0.156 31.538 31.700 -0.529 0.000 0.807 11 F N 5.408 125.370 119.950 0.020 0.000 2.529 11 F HA 0.351 4.878 4.527 -0.001 0.000 0.365 11 F C -0.239 175.651 175.800 0.150 0.000 1.102 11 F CA 0.104 58.110 58.000 0.009 0.000 1.271 11 F CB -0.058 38.923 39.000 -0.033 0.000 1.120 11 F HN 0.245 nan 8.300 nan 0.000 0.579 12 F N 3.866 123.334 119.950 -0.803 0.000 2.599 12 F HA 0.668 5.195 4.527 -0.001 0.000 0.311 12 F C -1.473 173.743 175.800 -0.974 0.000 1.076 12 F CA -1.305 56.301 58.000 -0.656 0.000 0.937 12 F CB 1.598 40.482 39.000 -0.194 0.000 1.282 12 F HN 0.494 nan 8.300 nan 0.000 0.460 13 K N 2.092 122.333 120.400 -0.264 0.000 2.513 13 K HA 0.844 5.163 4.320 -0.001 0.000 0.251 13 K C -2.081 174.558 176.600 0.065 0.000 0.939 13 K CA -0.806 55.418 56.287 -0.105 0.000 0.793 13 K CB 2.148 34.627 32.500 -0.035 0.000 1.241 13 K HN 1.265 nan 8.250 nan 0.000 0.431 14 A N 3.282 126.148 122.820 0.076 0.000 2.566 14 A HA 0.356 4.676 4.320 -0.001 0.000 0.297 14 A C -1.286 176.288 177.584 -0.017 0.000 1.059 14 A CA -0.814 51.236 52.037 0.022 0.000 0.691 14 A CB 1.149 20.145 19.000 -0.007 0.000 1.282 14 A HN 0.783 nan 8.150 nan 0.000 0.401 15 E N 0.185 120.348 120.200 -0.062 0.000 2.437 15 E HA 0.384 4.734 4.350 -0.001 0.000 0.263 15 E C 0.222 176.731 176.600 -0.151 0.000 1.030 15 E CA 0.669 56.996 56.400 -0.122 0.000 0.934 15 E CB 0.902 30.493 29.700 -0.182 0.000 0.943 15 E HN 0.909 nan 8.360 nan 0.000 0.444 16 A N 2.127 124.812 122.820 -0.225 0.000 2.556 16 A HA 0.516 4.836 4.320 -0.001 0.000 0.294 16 A C -1.172 176.204 177.584 -0.347 0.000 1.091 16 A CA -0.684 51.174 52.037 -0.298 0.000 0.704 16 A CB 1.699 20.447 19.000 -0.419 0.000 1.300 16 A HN 0.319 nan 8.150 nan 0.000 0.406 17 V N 2.142 121.909 119.914 -0.246 0.000 2.334 17 V HA 0.372 4.491 4.120 -0.001 0.000 0.281 17 V C -0.508 175.465 176.094 -0.203 0.000 1.016 17 V CA -0.129 62.094 62.300 -0.128 0.000 0.832 17 V CB 0.181 32.047 31.823 0.071 0.000 0.999 17 V HN 0.719 nan 8.190 nan 0.000 0.439 18 F N 1.964 121.943 119.950 0.048 0.000 2.399 18 F HA 0.365 4.892 4.527 -0.001 0.000 0.313 18 F C 1.877 177.670 175.800 -0.013 0.000 1.202 18 F CA 0.379 58.391 58.000 0.020 0.000 1.192 18 F CB 0.562 39.581 39.000 0.032 0.000 1.256 18 F HN 0.553 nan 8.300 nan 0.000 0.558 19 G N 0.083 109.024 108.800 0.235 0.000 2.462 19 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.220 19 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.220 19 G C 1.020 175.964 174.900 0.074 0.000 1.121 19 G CA 0.977 46.138 45.100 0.101 0.000 0.758 19 G HN 0.753 nan 8.290 nan 0.000 0.559 20 D N -0.484 119.976 120.400 0.101 0.000 2.328 20 D HA 0.023 4.663 4.640 -0.001 0.000 0.226 20 D C 0.659 176.976 176.300 0.029 0.000 1.066 20 D CA -0.164 53.867 54.000 0.052 0.000 0.861 20 D CB -0.426 40.397 40.800 0.038 0.000 0.912 20 D HN 0.106 nan 8.370 nan 0.000 0.521 21 N N -0.305 118.414 118.700 0.031 0.000 2.850 21 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 21 N C -0.583 174.845 175.510 -0.137 0.000 1.060 21 N CA 1.055 54.079 53.050 -0.044 0.000 0.825 21 N CB -1.814 36.638 38.487 -0.057 0.000 1.132 21 N HN 0.579 nan 8.380 nan 0.000 0.564 22 S N -0.962 114.722 115.700 -0.028 0.000 2.687 22 S HA 0.733 5.202 4.470 -0.001 0.000 0.283 22 S C 0.071 174.679 174.600 0.012 0.000 1.170 22 S CA -0.767 57.390 58.200 -0.071 0.000 1.008 22 S CB 1.480 64.733 63.200 0.089 0.000 1.026 22 S HN 0.155 nan 8.310 nan 0.000 0.541 23 F N 0.517 120.478 119.950 0.017 0.000 2.385 23 F HA 0.655 5.182 4.527 -0.000 0.000 0.336 23 F C 1.260 177.050 175.800 -0.018 0.000 1.100 23 F CA -0.178 57.767 58.000 -0.092 0.000 1.116 23 F CB 1.821 40.760 39.000 -0.102 0.000 1.166 23 F HN 1.007 nan 8.300 nan 0.000 0.511 24 G N 1.842 110.662 108.800 0.033 0.000 2.827 24 G HA2 0.437 4.396 3.960 -0.001 0.000 0.202 24 G HA3 0.437 4.396 3.960 -0.001 0.000 0.202 24 G C -1.892 173.008 174.900 -0.000 0.000 1.185 24 G CA -0.469 44.710 45.100 0.132 0.000 0.920 24 G HN 0.506 nan 8.290 nan 0.000 0.550 25 E N -0.744 119.520 120.200 0.107 0.000 2.321 25 E HA 0.514 4.864 4.350 -0.001 0.000 0.281 25 E C -1.986 174.704 176.600 0.149 0.000 0.910 25 E CA -0.491 55.953 56.400 0.073 0.000 0.770 25 E CB 2.666 32.410 29.700 0.074 0.000 1.225 25 E HN 0.300 nan 8.360 nan 0.000 0.417 26 V N 5.125 125.113 119.914 0.123 0.000 2.588 26 V HA 0.482 4.602 4.120 -0.001 0.000 0.304 26 V C -0.217 175.952 176.094 0.125 0.000 1.042 26 V CA -0.826 61.585 62.300 0.185 0.000 0.877 26 V CB 1.699 33.703 31.823 0.301 0.000 0.996 26 V HN 0.715 nan 8.190 nan 0.000 0.425 27 N N 4.539 123.233 118.700 -0.011 0.000 2.312 27 N HA 0.342 5.081 4.740 -0.001 0.000 0.296 27 N C 0.625 175.892 175.510 -0.405 0.000 1.193 27 N CA -0.858 52.023 53.050 -0.282 0.000 0.773 27 N CB 2.616 40.978 38.487 -0.209 0.000 1.435 27 N HN 0.494 nan 8.380 nan 0.000 0.484 28 L N 1.203 121.836 121.223 -0.982 0.000 2.042 28 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 28 L C 1.981 178.793 176.870 -0.098 0.000 1.076 28 L CA 2.508 56.960 54.840 -0.647 0.000 0.749 28 L CB -1.004 40.512 42.059 -0.904 0.000 0.893 28 L HN 0.878 nan 8.230 nan 0.000 0.432 29 T N -2.574 111.962 114.554 -0.031 0.000 3.113 29 T HA -0.175 4.175 4.350 -0.001 0.000 0.263 29 T C 1.606 176.275 174.700 -0.051 0.000 1.143 29 T CA 0.825 62.949 62.100 0.040 0.000 1.090 29 T CB -0.377 68.555 68.868 0.107 0.000 0.922 29 T HN 0.661 nan 8.240 nan 0.000 0.521 30 Q N 0.116 119.797 119.800 -0.199 0.000 2.488 30 Q HA 0.063 4.403 4.340 -0.001 0.000 0.211 30 Q C 0.992 176.696 176.000 -0.494 0.000 0.967 30 Q CA 0.773 56.346 55.803 -0.383 0.000 0.926 30 Q CB -0.506 27.921 28.738 -0.518 0.000 0.992 30 Q HN 0.633 nan 8.270 nan 0.000 0.506 31 F N 0.317 120.275 119.950 0.013 0.000 2.724 31 F HA 0.136 4.662 4.527 -0.001 0.000 0.306 31 F C 1.893 177.708 175.800 0.025 0.000 1.100 31 F CA -0.612 57.407 58.000 0.032 0.000 1.255 31 F CB 0.126 39.156 39.000 0.049 0.000 1.072 31 F HN 0.068 nan 8.300 nan 0.000 0.589 32 I N 0.306 120.964 120.570 0.147 0.000 2.163 32 I HA -0.112 4.058 4.170 -0.001 0.000 0.243 32 I C 2.161 178.320 176.117 0.071 0.000 1.085 32 I CA 2.161 63.518 61.300 0.094 0.000 1.347 32 I CB -1.816 36.220 38.000 0.060 0.000 1.044 32 I HN 0.135 nan 8.210 nan 0.000 0.408 33 G N 0.372 109.207 108.800 0.058 0.000 2.485 33 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.221 33 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.221 33 G C 1.840 176.787 174.900 0.078 0.000 1.115 33 G CA 1.232 46.364 45.100 0.052 0.000 0.751 33 G HN 0.597 nan 8.290 nan 0.000 0.567 34 K N -0.907 119.563 120.400 0.116 0.000 2.493 34 K HA 0.178 4.498 4.320 -0.001 0.000 0.201 34 K C 0.371 177.091 176.600 0.201 0.000 1.355 34 K CA 0.094 56.465 56.287 0.139 0.000 0.953 34 K CB 0.465 33.035 32.500 0.117 0.000 1.316 34 K HN 0.285 nan 8.250 nan 0.000 0.522 35 K N -0.669 119.886 120.400 0.258 0.000 2.522 35 K HA 0.222 4.542 4.320 -0.001 0.000 0.275 35 K C -1.205 175.551 176.600 0.260 0.000 1.006 35 K CA -0.886 55.576 56.287 0.291 0.000 0.890 35 K CB 0.788 33.456 32.500 0.281 0.000 1.475 35 K HN -0.148 nan 8.250 nan 0.000 0.441 36 Y N 0.238 120.583 120.300 0.074 0.000 2.336 36 Y HA 0.286 4.836 4.550 -0.000 0.000 0.331 36 Y C 0.207 176.074 175.900 -0.056 0.000 1.211 36 Y CA -0.798 57.326 58.100 0.041 0.000 1.346 36 Y CB 1.613 40.111 38.460 0.063 0.000 1.271 36 Y HN 0.093 nan 8.280 nan 0.000 0.538 37 V N 4.954 124.901 119.914 0.055 0.000 2.444 37 V HA 0.203 4.323 4.120 -0.001 0.000 0.294 37 V C -0.473 175.615 176.094 -0.010 0.000 1.022 37 V CA -0.933 61.304 62.300 -0.105 0.000 0.850 37 V CB 1.702 33.428 31.823 -0.161 0.000 0.992 37 V HN 0.596 nan 8.190 nan 0.000 0.426 38 L N 6.110 127.292 121.223 -0.069 0.000 2.270 38 L HA 0.481 4.820 4.340 -0.001 0.000 0.286 38 L C -0.512 176.306 176.870 -0.087 0.000 1.059 38 L CA -0.268 54.549 54.840 -0.037 0.000 0.839 38 L CB 0.797 42.769 42.059 -0.145 0.000 1.221 38 L HN 0.552 nan 8.230 nan 0.000 0.431 39 L N 5.950 127.115 121.223 -0.096 0.000 2.290 39 L HA 0.347 4.687 4.340 -0.001 0.000 0.284 39 L C -0.857 175.880 176.870 -0.222 0.000 1.078 39 L CA -0.512 54.147 54.840 -0.303 0.000 0.815 39 L CB 1.032 42.818 42.059 -0.454 0.000 1.162 39 L HN 0.529 nan 8.230 nan 0.000 0.435 40 Y N 2.717 122.720 120.300 -0.495 0.000 2.570 40 Y HA 0.686 5.236 4.550 -0.001 0.000 0.345 40 Y C -1.680 173.867 175.900 -0.588 0.000 1.014 40 Y CA -1.534 56.253 58.100 -0.522 0.000 1.063 40 Y CB 1.313 39.379 38.460 -0.657 0.000 1.272 40 Y HN 0.290 nan 8.280 nan 0.000 0.477 41 F N 2.887 122.705 119.950 -0.222 0.000 2.540 41 F HA 0.604 5.131 4.527 -0.000 0.000 0.317 41 F C -1.001 174.802 175.800 0.005 0.000 1.104 41 F CA -0.986 56.888 58.000 -0.211 0.000 0.913 41 F CB 1.939 40.821 39.000 -0.196 0.000 1.170 41 F HN 0.633 nan 8.300 nan 0.000 0.450 42 Y N 1.450 121.800 120.300 0.084 0.000 2.588 42 Y HA 0.642 5.192 4.550 -0.000 0.000 0.343 42 Y C -2.793 173.146 175.900 0.066 0.000 1.065 42 Y CA -3.024 55.131 58.100 0.093 0.000 1.038 42 Y CB 0.763 39.307 38.460 0.140 0.000 1.297 42 Y HN 0.190 nan 8.280 nan 0.000 0.467 43 P HA 0.006 nan 4.420 nan 0.000 0.210 43 P C -0.605 176.635 177.300 -0.099 0.000 1.191 43 P CA 1.383 64.468 63.100 -0.025 0.000 0.917 43 P CB 0.568 32.283 31.700 0.025 0.000 0.778 44 L N -1.631 119.596 121.223 0.008 0.000 2.409 44 L HA 0.375 4.714 4.340 -0.001 0.000 0.262 44 L C -0.592 176.203 176.870 -0.126 0.000 0.992 44 L CA -1.160 53.633 54.840 -0.078 0.000 0.817 44 L CB 2.063 44.066 42.059 -0.093 0.000 1.350 44 L HN -0.233 nan 8.230 nan 0.000 0.411 45 D N 0.843 121.024 120.400 -0.365 0.000 2.357 45 D HA 0.278 4.918 4.640 -0.001 0.000 0.242 45 D C 0.290 176.085 176.300 -0.842 0.000 1.153 45 D CA 0.404 53.688 54.000 -1.194 0.000 0.918 45 D CB 0.389 40.646 40.800 -0.904 0.000 1.181 45 D HN 0.416 nan 8.370 nan 0.000 0.435 46 F N -2.000 117.198 119.950 -1.254 0.000 3.034 46 F HA -0.293 4.233 4.527 -0.001 0.000 0.286 46 F C 1.143 176.822 175.800 -0.201 0.000 0.804 46 F CA 0.563 58.311 58.000 -0.419 0.000 1.161 46 F CB -2.011 36.805 39.000 -0.308 0.000 1.317 46 F HN 0.306 nan 8.300 nan 0.000 0.453 47 T N -3.019 111.512 114.554 -0.038 0.000 2.754 47 T HA 0.324 4.673 4.350 -0.001 0.000 0.286 47 T C 0.787 175.541 174.700 0.090 0.000 0.997 47 T CA -0.482 61.563 62.100 -0.092 0.000 0.982 47 T CB 0.618 69.456 68.868 -0.050 0.000 1.027 47 T HN -0.003 nan 8.240 nan 0.000 0.529 48 F N -0.187 119.829 119.950 0.109 0.000 2.811 48 F HA 0.282 4.809 4.527 -0.000 0.000 0.301 48 F C 0.915 176.775 175.800 0.100 0.000 1.151 48 F CA -1.003 57.059 58.000 0.103 0.000 1.412 48 F CB -0.934 38.111 39.000 0.074 0.000 1.113 48 F HN 0.193 nan 8.300 nan 0.000 0.579 49 V N -0.511 119.556 119.914 0.254 0.000 2.644 49 V HA 0.077 4.197 4.120 -0.001 0.000 0.295 49 V C 0.398 176.605 176.094 0.188 0.000 1.053 49 V CA -1.341 61.070 62.300 0.186 0.000 0.987 49 V CB 1.477 33.387 31.823 0.145 0.000 1.006 49 V HN 0.056 nan 8.190 nan 0.000 0.472 50 C N 6.604 125.988 119.300 0.139 0.000 2.638 50 C HA 0.137 4.597 4.460 -0.001 0.000 0.410 50 C C -0.625 174.423 174.990 0.097 0.000 1.404 50 C CA -0.730 58.353 59.018 0.107 0.000 1.651 50 C CB -0.151 27.627 27.740 0.064 0.000 2.495 50 C HN 0.747 nan 8.230 nan 0.000 0.606 51 P HA -0.039 nan 4.420 nan 0.000 0.279 51 P C 1.142 178.395 177.300 -0.078 0.000 1.451 51 P CA 0.678 63.760 63.100 -0.029 0.000 0.783 51 P CB -0.238 31.315 31.700 -0.244 0.000 1.490 52 S N -0.448 115.238 115.700 -0.024 0.000 2.399 52 S HA -0.199 4.270 4.470 -0.001 0.000 0.231 52 S C 1.973 176.550 174.600 -0.039 0.000 1.022 52 S CA 1.077 59.258 58.200 -0.032 0.000 0.983 52 S CB -0.578 62.617 63.200 -0.007 0.000 0.803 52 S HN 0.066 nan 8.310 nan 0.000 0.480 53 E N 1.900 122.085 120.200 -0.026 0.000 2.031 53 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 53 E C 1.896 178.434 176.600 -0.103 0.000 0.994 53 E CA 1.533 57.911 56.400 -0.035 0.000 0.800 53 E CB -0.630 29.079 29.700 0.014 0.000 0.752 53 E HN 0.747 nan 8.360 nan 0.000 0.447 54 I N -0.930 119.565 120.570 -0.125 0.000 2.493 54 I HA -0.090 4.079 4.170 -0.001 0.000 0.254 54 I C 1.926 178.006 176.117 -0.061 0.000 1.160 54 I CA 1.174 62.405 61.300 -0.115 0.000 1.445 54 I CB -0.065 37.871 38.000 -0.105 0.000 1.086 54 I HN 0.130 nan 8.210 nan 0.000 0.433 55 I N 1.055 121.566 120.570 -0.098 0.000 2.233 55 I HA -0.139 4.031 4.170 -0.001 0.000 0.243 55 I C 2.808 178.896 176.117 -0.048 0.000 1.093 55 I CA 1.174 62.428 61.300 -0.077 0.000 1.380 55 I CB -0.663 37.275 38.000 -0.103 0.000 1.067 55 I HN 0.330 nan 8.210 nan 0.000 0.413 56 A N 1.245 124.033 122.820 -0.053 0.000 1.884 56 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 56 A C 2.273 179.835 177.584 -0.036 0.000 1.197 56 A CA 1.917 53.927 52.037 -0.046 0.000 0.637 56 A CB -1.194 17.779 19.000 -0.046 0.000 0.827 56 A HN 0.402 nan 8.150 nan 0.000 0.450 57 L N -0.952 120.241 121.223 -0.051 0.000 2.079 57 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 57 L C 2.354 179.212 176.870 -0.019 0.000 1.081 57 L CA 1.786 56.606 54.840 -0.033 0.000 0.752 57 L CB -0.644 41.272 42.059 -0.239 0.000 0.896 57 L HN 0.423 nan 8.230 nan 0.000 0.433 58 D N -0.107 120.300 120.400 0.011 0.000 2.144 58 D HA -0.184 4.456 4.640 -0.001 0.000 0.200 58 D C 2.137 178.465 176.300 0.047 0.000 0.978 58 D CA 0.859 54.920 54.000 0.102 0.000 0.833 58 D CB 0.173 41.088 40.800 0.193 0.000 0.961 58 D HN -0.086 nan 8.370 nan 0.000 0.470 59 K N 0.131 120.536 120.400 0.008 0.000 2.063 59 K HA 0.035 4.355 4.320 -0.001 0.000 0.208 59 K C 1.393 177.969 176.600 -0.040 0.000 1.048 59 K CA 1.315 57.590 56.287 -0.019 0.000 0.928 59 K CB -0.403 32.076 32.500 -0.036 0.000 0.713 59 K HN 0.126 nan 8.250 nan 0.000 0.442 60 A N 0.517 123.304 122.820 -0.054 0.000 2.370 60 A HA 0.106 4.426 4.320 -0.001 0.000 0.238 60 A C 1.483 178.992 177.584 -0.125 0.000 1.289 60 A CA -0.129 51.814 52.037 -0.157 0.000 0.885 60 A CB -0.485 18.334 19.000 -0.303 0.000 0.961 60 A HN 0.279 nan 8.150 nan 0.000 0.499 61 L N -0.445 120.778 121.223 -0.001 0.000 2.127 61 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 61 L C 1.357 178.121 176.870 -0.177 0.000 1.089 61 L CA 2.111 56.944 54.840 -0.011 0.000 0.757 61 L CB -0.484 41.565 42.059 -0.016 0.000 0.899 61 L HN 0.411 nan 8.230 nan 0.000 0.434 62 D N -0.045 120.304 120.400 -0.085 0.000 2.123 62 D HA -0.102 4.538 4.640 -0.001 0.000 0.200 62 D C 2.219 178.481 176.300 -0.063 0.000 0.976 62 D CA 1.310 55.299 54.000 -0.018 0.000 0.831 62 D CB 0.069 40.880 40.800 0.018 0.000 0.974 62 D HN 0.378 nan 8.370 nan 0.000 0.469 63 A N 0.631 123.346 122.820 -0.174 0.000 1.927 63 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 63 A C 2.115 179.527 177.584 -0.286 0.000 1.185 63 A CA 1.357 53.229 52.037 -0.274 0.000 0.639 63 A CB -1.194 17.548 19.000 -0.431 0.000 0.820 63 A HN 0.217 nan 8.150 nan 0.000 0.451 64 F N -1.198 118.667 119.950 -0.143 0.000 2.206 64 F HA -0.100 4.426 4.527 -0.001 0.000 0.298 64 F C 2.375 178.144 175.800 -0.053 0.000 1.090 64 F CA 1.578 59.495 58.000 -0.138 0.000 1.323 64 F CB -0.413 38.466 39.000 -0.203 0.000 1.028 64 F HN 0.354 nan 8.300 nan 0.000 0.492 65 H N -0.617 118.541 119.070 0.147 0.000 2.395 65 H HA -0.105 4.450 4.556 -0.001 0.000 0.299 65 H C 1.970 177.329 175.328 0.051 0.000 1.070 65 H CA 1.060 57.165 56.048 0.095 0.000 1.356 65 H CB -0.052 29.757 29.762 0.080 0.000 1.401 65 H HN 0.260 nan 8.280 nan 0.000 0.524 66 E N 0.735 121.018 120.200 0.138 0.000 2.160 66 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 66 E C 1.693 178.316 176.600 0.039 0.000 0.991 66 E CA 0.854 57.290 56.400 0.061 0.000 0.810 66 E CB 0.083 29.788 29.700 0.009 0.000 0.742 66 E HN 0.369 nan 8.360 nan 0.000 0.466 67 R N 0.439 120.959 120.500 0.033 0.000 2.310 67 R HA 0.094 4.434 4.340 -0.001 0.000 0.202 67 R C 0.240 176.537 176.300 -0.004 0.000 0.933 67 R CA 0.071 56.164 56.100 -0.011 0.000 1.054 67 R CB -0.174 30.102 30.300 -0.039 0.000 0.985 67 R HN 0.189 nan 8.270 nan 0.000 0.489 68 N N 0.545 119.295 118.700 0.084 0.000 2.754 68 N HA -0.158 4.582 4.740 -0.001 0.000 0.248 68 N C -0.661 174.944 175.510 0.159 0.000 1.093 68 N CA 0.453 53.578 53.050 0.126 0.000 0.699 68 N CB -0.522 38.029 38.487 0.106 0.000 1.016 68 N HN 0.123 nan 8.380 nan 0.000 0.552 69 V N -0.523 119.492 119.914 0.170 0.000 2.547 69 V HA 0.651 4.771 4.120 -0.001 0.000 0.299 69 V C 0.069 176.243 176.094 0.133 0.000 1.040 69 V CA -0.644 61.750 62.300 0.157 0.000 0.913 69 V CB 1.980 33.882 31.823 0.131 0.000 0.992 69 V HN 0.257 nan 8.190 nan 0.000 0.449 70 E N 4.258 124.463 120.200 0.008 0.000 2.200 70 E HA 0.396 4.746 4.350 -0.001 0.000 0.283 70 E C -0.861 175.635 176.600 -0.174 0.000 1.015 70 E CA -0.368 55.998 56.400 -0.058 0.000 0.819 70 E CB 1.335 30.875 29.700 -0.266 0.000 1.081 70 E HN 0.898 nan 8.360 nan 0.000 0.397 71 L N 6.705 127.821 121.223 -0.177 0.000 2.261 71 L HA 0.345 4.684 4.340 -0.001 0.000 0.289 71 L C -1.088 175.737 176.870 -0.076 0.000 1.059 71 L CA -0.432 54.239 54.840 -0.281 0.000 0.816 71 L CB 0.161 41.915 42.059 -0.509 0.000 1.191 71 L HN 0.586 nan 8.230 nan 0.000 0.431 72 L N 4.569 125.725 121.223 -0.112 0.000 2.346 72 L HA 0.625 4.965 4.340 -0.001 0.000 0.276 72 L C 0.434 177.069 176.870 -0.391 0.000 1.006 72 L CA -0.566 54.185 54.840 -0.148 0.000 0.817 72 L CB 1.881 43.798 42.059 -0.237 0.000 1.272 72 L HN 0.553 nan 8.230 nan 0.000 0.421 73 G N 0.587 109.104 108.800 -0.472 0.000 2.441 73 G HA2 0.603 4.563 3.960 -0.001 0.000 0.334 73 G HA3 0.603 4.563 3.960 -0.001 0.000 0.334 73 G C -1.607 172.844 174.900 -0.749 0.000 1.161 73 G CA -0.409 44.017 45.100 -1.124 0.000 0.935 73 G HN 0.673 nan 8.290 nan 0.000 0.488 74 C N 0.969 119.823 119.300 -0.743 0.000 3.046 74 C HA 0.798 5.258 4.460 -0.001 0.000 0.388 74 C C -0.156 174.437 174.990 -0.662 0.000 1.041 74 C CA -0.074 58.549 59.018 -0.658 0.000 1.241 74 C CB 0.359 27.506 27.740 -0.987 0.000 1.638 74 C HN 1.335 nan 8.230 nan 0.000 0.539 75 S N 2.918 118.330 115.700 -0.481 0.000 2.720 75 S HA 0.632 5.101 4.470 -0.001 0.000 0.287 75 S C 0.543 175.025 174.600 -0.197 0.000 1.168 75 S CA 0.086 58.014 58.200 -0.454 0.000 0.832 75 S CB 1.026 63.762 63.200 -0.773 0.000 1.166 75 S HN 1.960 nan 8.310 nan 0.000 0.493 76 V N -1.523 118.290 119.914 -0.169 0.000 3.573 76 V HA 0.208 4.327 4.120 -0.001 0.000 0.270 76 V C 0.242 176.243 176.094 -0.154 0.000 1.221 76 V CA 0.304 62.531 62.300 -0.122 0.000 1.163 76 V CB -1.365 30.406 31.823 -0.086 0.000 0.847 76 V HN 0.726 nan 8.190 nan 0.000 0.468 77 D N 2.662 122.935 120.400 -0.211 0.000 2.378 77 D HA 0.128 4.767 4.640 -0.001 0.000 0.238 77 D C 0.740 176.813 176.300 -0.378 0.000 1.180 77 D CA 1.041 54.872 54.000 -0.281 0.000 0.895 77 D CB 1.318 41.911 40.800 -0.345 0.000 1.192 77 D HN 0.638 nan 8.370 nan 0.000 0.438 78 S N 0.222 115.757 115.700 -0.275 0.000 2.585 78 S HA 0.020 4.490 4.470 -0.001 0.000 0.273 78 S C 1.298 175.687 174.600 -0.353 0.000 1.339 78 S CA -0.551 57.515 58.200 -0.223 0.000 1.028 78 S CB 1.393 64.575 63.200 -0.030 0.000 0.906 78 S HN 0.531 nan 8.310 nan 0.000 0.528 79 K N 1.043 121.245 120.400 -0.331 0.000 2.127 79 K HA -0.262 4.058 4.320 -0.001 0.000 0.208 79 K C 1.392 177.876 176.600 -0.192 0.000 1.047 79 K CA 2.003 58.088 56.287 -0.336 0.000 0.927 79 K CB -0.897 31.192 32.500 -0.683 0.000 0.716 79 K HN 0.746 nan 8.250 nan 0.000 0.450 80 Y N 2.275 122.557 120.300 -0.031 0.000 2.165 80 Y HA -0.172 4.377 4.550 -0.001 0.000 0.286 80 Y C 2.824 178.812 175.900 0.146 0.000 1.155 80 Y CA 1.773 59.952 58.100 0.132 0.000 1.164 80 Y CB -0.605 37.892 38.460 0.062 0.000 0.978 80 Y HN 0.133 nan 8.280 nan 0.000 0.513 81 T N -1.327 113.341 114.554 0.189 0.000 2.777 81 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 81 T C 1.469 176.322 174.700 0.255 0.000 1.040 81 T CA 1.510 63.732 62.100 0.204 0.000 1.141 81 T CB -0.312 68.592 68.868 0.060 0.000 0.868 81 T HN 0.372 nan 8.240 nan 0.000 0.444 82 H N 0.781 119.950 119.070 0.164 0.000 2.319 82 H HA -0.021 4.535 4.556 -0.001 0.000 0.299 82 H C 2.243 177.690 175.328 0.199 0.000 1.092 82 H CA 1.145 57.300 56.048 0.178 0.000 1.302 82 H CB -0.896 28.927 29.762 0.101 0.000 1.373 82 H HN 0.192 nan 8.280 nan 0.000 0.497 83 L N 0.704 122.124 121.223 0.328 0.000 2.046 83 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 83 L C 2.486 179.502 176.870 0.243 0.000 1.077 83 L CA 1.888 56.870 54.840 0.236 0.000 0.747 83 L CB -0.878 41.313 42.059 0.220 0.000 0.896 83 L HN 0.209 nan 8.230 nan 0.000 0.432 84 A N -1.447 121.569 122.820 0.327 0.000 1.933 84 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 84 A C 2.111 179.973 177.584 0.463 0.000 1.175 84 A CA 1.649 53.925 52.037 0.398 0.000 0.628 84 A CB -1.348 17.935 19.000 0.471 0.000 0.814 84 A HN 0.722 nan 8.150 nan 0.000 0.444 85 W N 0.933 122.244 121.300 0.018 0.000 2.381 85 W HA -0.076 4.584 4.660 -0.000 0.000 0.301 85 W C 2.057 178.487 176.519 -0.149 0.000 1.205 85 W CA 1.540 58.645 57.345 -0.400 0.000 1.285 85 W CB -0.277 28.860 29.460 -0.538 0.000 1.133 85 W HN 0.311 nan 8.180 nan 0.000 0.521 86 K N -0.219 120.229 120.400 0.080 0.000 2.097 86 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 86 K C 1.688 178.288 176.600 -0.001 0.000 1.049 86 K CA 1.298 57.563 56.287 -0.037 0.000 0.933 86 K CB -0.290 32.204 32.500 -0.010 0.000 0.717 86 K HN 0.057 nan 8.250 nan 0.000 0.442 87 K N 0.766 121.213 120.400 0.079 0.000 2.505 87 K HA 0.039 4.358 4.320 -0.001 0.000 0.192 87 K C -0.112 176.549 176.600 0.102 0.000 1.025 87 K CA 0.372 56.708 56.287 0.081 0.000 1.086 87 K CB 0.464 33.029 32.500 0.109 0.000 0.840 87 K HN 0.001 nan 8.250 nan 0.000 0.514 88 T N 3.739 118.358 114.554 0.108 0.000 2.767 88 T HA 0.216 4.566 4.350 -0.001 0.000 0.284 88 T C -2.500 172.224 174.700 0.040 0.000 0.973 88 T CA -1.732 60.452 62.100 0.140 0.000 0.996 88 T CB 1.640 70.683 68.868 0.292 0.000 0.927 88 T HN 0.014 nan 8.240 nan 0.000 0.456 89 P HA 0.117 nan 4.420 nan 0.000 0.269 89 P C 0.552 177.852 177.300 -0.000 0.000 1.209 89 P CA -0.419 62.687 63.100 0.010 0.000 0.776 89 P CB 0.730 32.446 31.700 0.027 0.000 0.876 90 L N 2.791 123.992 121.223 -0.037 0.000 2.083 90 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 90 L C 2.740 179.610 176.870 0.001 0.000 1.083 90 L CA 2.524 57.333 54.840 -0.051 0.000 0.752 90 L CB -2.109 39.907 42.059 -0.072 0.000 0.899 90 L HN 0.405 nan 8.230 nan 0.000 0.433 91 A N -0.950 121.878 122.820 0.012 0.000 1.986 91 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 91 A C 2.250 179.868 177.584 0.056 0.000 1.171 91 A CA 1.582 53.636 52.037 0.029 0.000 0.640 91 A CB -0.402 18.611 19.000 0.022 0.000 0.811 91 A HN 0.260 nan 8.150 nan 0.000 0.451 92 K N -1.315 119.131 120.400 0.077 0.000 2.417 92 K HA 0.167 4.486 4.320 -0.001 0.000 0.196 92 K C 0.807 177.518 176.600 0.185 0.000 1.023 92 K CA 0.689 57.050 56.287 0.122 0.000 1.122 92 K CB -0.112 32.467 32.500 0.130 0.000 0.850 92 K HN 0.773 nan 8.250 nan 0.000 0.521 93 G N 0.603 109.495 108.800 0.154 0.000 2.140 93 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.211 93 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.211 93 G C 0.302 175.346 174.900 0.239 0.000 1.013 93 G CA -0.049 45.177 45.100 0.210 0.000 0.705 93 G HN 0.490 nan 8.290 nan 0.000 0.508 94 G N -0.703 108.121 108.800 0.040 0.000 2.613 94 G HA2 0.734 4.693 3.960 -0.001 0.000 0.303 94 G HA3 0.734 4.693 3.960 -0.001 0.000 0.303 94 G C 1.177 175.683 174.900 -0.657 0.000 1.312 94 G CA -0.404 44.512 45.100 -0.307 0.000 1.036 94 G HN 0.980 nan 8.290 nan 0.000 0.513 95 I N -2.049 117.885 120.570 -1.059 0.000 3.883 95 I HA 0.406 4.575 4.170 -0.001 0.000 0.326 95 I C 1.169 177.037 176.117 -0.416 0.000 1.283 95 I CA 0.353 61.171 61.300 -0.804 0.000 1.161 95 I CB -0.578 36.791 38.000 -1.052 0.000 1.012 95 I HN 0.883 nan 8.210 nan 0.000 0.421 96 G N 2.851 111.471 108.800 -0.301 0.000 2.575 96 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.267 96 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.267 96 G C -0.147 174.663 174.900 -0.149 0.000 1.264 96 G CA 0.577 45.577 45.100 -0.166 0.000 0.935 96 G HN 0.529 nan 8.290 nan 0.000 0.568 97 N N 1.006 119.646 118.700 -0.100 0.000 2.758 97 N HA 0.406 5.145 4.740 -0.001 0.000 0.293 97 N C 1.018 176.486 175.510 -0.071 0.000 1.273 97 N CA 0.265 53.271 53.050 -0.073 0.000 1.022 97 N CB -0.513 37.950 38.487 -0.041 0.000 1.334 97 N HN 0.756 nan 8.380 nan 0.000 0.519 98 I N -3.083 117.420 120.570 -0.111 0.000 3.003 98 I HA 0.076 4.246 4.170 -0.001 0.000 0.294 98 I C 1.176 177.255 176.117 -0.063 0.000 1.237 98 I CA 0.055 61.298 61.300 -0.096 0.000 1.417 98 I CB 0.710 38.599 38.000 -0.186 0.000 1.340 98 I HN 0.042 nan 8.210 nan 0.000 0.594 99 K N 4.755 125.167 120.400 0.020 0.000 2.354 99 K HA 0.087 4.407 4.320 -0.001 0.000 0.194 99 K C 0.804 177.481 176.600 0.128 0.000 1.045 99 K CA 0.810 57.141 56.287 0.073 0.000 1.026 99 K CB -0.702 31.858 32.500 0.099 0.000 0.866 99 K HN 0.924 nan 8.250 nan 0.000 0.530 100 H N -0.573 118.533 119.070 0.061 0.000 2.505 100 H HA 0.378 4.933 4.556 -0.001 0.000 0.355 100 H C -0.888 174.483 175.328 0.072 0.000 1.179 100 H CA -0.046 56.050 56.048 0.081 0.000 1.343 100 H CB 0.518 30.308 29.762 0.048 0.000 1.501 100 H HN -0.041 nan 8.280 nan 0.000 0.569 101 T N 2.654 117.291 114.554 0.139 0.000 2.901 101 T HA 0.248 4.598 4.350 -0.001 0.000 0.301 101 T C 0.581 175.214 174.700 -0.111 0.000 1.012 101 T CA -0.422 61.707 62.100 0.049 0.000 1.135 101 T CB 0.158 69.144 68.868 0.196 0.000 0.936 101 T HN 0.322 nan 8.240 nan 0.000 0.539 102 L N 4.135 125.226 121.223 -0.220 0.000 2.287 102 L HA 0.469 4.808 4.340 -0.001 0.000 0.287 102 L C -0.133 176.579 176.870 -0.264 0.000 1.022 102 L CA -0.756 53.881 54.840 -0.338 0.000 0.814 102 L CB 1.007 42.744 42.059 -0.536 0.000 1.217 102 L HN 0.402 nan 8.230 nan 0.000 0.420 103 L N 2.067 123.133 121.223 -0.262 0.000 2.399 103 L HA 0.357 4.697 4.340 -0.001 0.000 0.266 103 L C 0.531 177.395 176.870 -0.011 0.000 1.114 103 L CA -0.181 54.556 54.840 -0.171 0.000 0.804 103 L CB 1.607 43.499 42.059 -0.277 0.000 1.146 103 L HN 0.530 nan 8.230 nan 0.000 0.451 104 S N 0.403 116.093 115.700 -0.016 0.000 2.448 104 S HA 0.149 4.619 4.470 -0.001 0.000 0.320 104 S C -0.278 174.272 174.600 -0.084 0.000 1.071 104 S CA -0.684 57.493 58.200 -0.038 0.000 1.113 104 S CB 0.601 63.726 63.200 -0.126 0.000 0.972 104 S HN 0.601 nan 8.310 nan 0.000 0.465 105 D N 5.058 125.406 120.400 -0.088 0.000 3.168 105 D HA 0.148 4.787 4.640 -0.001 0.000 0.255 105 D C 1.159 177.422 176.300 -0.061 0.000 1.314 105 D CA -0.425 53.536 54.000 -0.065 0.000 0.900 105 D CB -0.258 40.517 40.800 -0.042 0.000 1.072 105 D HN 0.527 nan 8.370 nan 0.000 0.487 106 I N 0.727 121.254 120.570 -0.072 0.000 2.264 106 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 106 I C 2.130 178.221 176.117 -0.043 0.000 1.111 106 I CA 1.748 63.007 61.300 -0.069 0.000 1.382 106 I CB -0.489 37.467 38.000 -0.073 0.000 1.060 106 I HN 0.320 nan 8.210 nan 0.000 0.418 107 T N -3.374 111.164 114.554 -0.026 0.000 3.100 107 T HA 0.065 4.415 4.350 -0.001 0.000 0.253 107 T C 1.233 175.929 174.700 -0.007 0.000 1.118 107 T CA 0.506 62.599 62.100 -0.012 0.000 1.058 107 T CB -0.161 68.709 68.868 0.003 0.000 0.953 107 T HN 0.482 nan 8.240 nan 0.000 0.515 108 K N -0.069 120.325 120.400 -0.009 0.000 3.587 108 K HA -0.238 4.082 4.320 -0.001 0.000 0.294 108 K C 1.637 178.248 176.600 0.019 0.000 1.279 108 K CA 1.138 57.423 56.287 -0.003 0.000 1.004 108 K CB -2.375 30.118 32.500 -0.013 0.000 1.276 108 K HN 0.653 nan 8.250 nan 0.000 0.459 109 S N 0.840 116.560 115.700 0.033 0.000 2.399 109 S HA -0.094 4.376 4.470 -0.001 0.000 0.231 109 S C 1.826 176.482 174.600 0.095 0.000 1.022 109 S CA 1.335 59.569 58.200 0.056 0.000 0.983 109 S CB -0.309 62.929 63.200 0.064 0.000 0.803 109 S HN 0.345 nan 8.310 nan 0.000 0.480 110 I N 2.136 122.775 120.570 0.115 0.000 2.127 110 I HA -0.180 3.989 4.170 -0.001 0.000 0.241 110 I C 2.806 179.047 176.117 0.207 0.000 1.075 110 I CA 1.536 62.955 61.300 0.198 0.000 1.334 110 I CB -0.669 37.397 38.000 0.110 0.000 1.040 110 I HN 0.277 nan 8.210 nan 0.000 0.405 111 S N 0.067 115.823 115.700 0.094 0.000 2.399 111 S HA -0.221 4.249 4.470 -0.001 0.000 0.231 111 S C 1.992 176.551 174.600 -0.067 0.000 1.022 111 S CA 1.331 59.470 58.200 -0.103 0.000 0.983 111 S CB -0.225 62.922 63.200 -0.088 0.000 0.803 111 S HN 0.329 nan 8.310 nan 0.000 0.480 112 K N 0.899 121.302 120.400 0.004 0.000 2.025 112 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 112 K C 1.483 178.097 176.600 0.024 0.000 1.049 112 K CA 1.524 57.816 56.287 0.008 0.000 0.933 112 K CB -0.081 32.427 32.500 0.014 0.000 0.714 112 K HN 0.124 nan 8.250 nan 0.000 0.438 113 D N -0.322 120.105 120.400 0.045 0.000 2.144 113 D HA -0.152 4.488 4.640 -0.001 0.000 0.199 113 D C 1.163 177.372 176.300 -0.152 0.000 0.984 113 D CA 1.193 55.176 54.000 -0.027 0.000 0.834 113 D CB -0.154 40.634 40.800 -0.019 0.000 0.955 113 D HN 0.281 nan 8.370 nan 0.000 0.465 114 Y N 0.686 120.946 120.300 -0.067 0.000 2.553 114 Y HA 0.046 4.596 4.550 -0.000 0.000 0.303 114 Y C 0.160 176.112 175.900 0.087 0.000 1.194 114 Y CA 0.073 58.132 58.100 -0.067 0.000 1.305 114 Y CB -1.095 37.252 38.460 -0.189 0.000 1.045 114 Y HN -0.016 nan 8.280 nan 0.000 0.514 115 N N -1.119 117.656 118.700 0.125 0.000 2.716 115 N HA -0.191 4.549 4.740 -0.001 0.000 0.250 115 N C 0.225 175.740 175.510 0.009 0.000 1.033 115 N CA 0.511 53.604 53.050 0.071 0.000 0.727 115 N CB -1.368 37.170 38.487 0.085 0.000 0.950 115 N HN 0.321 nan 8.380 nan 0.000 0.541 116 V N -3.550 116.307 119.914 -0.094 0.000 3.346 116 V HA 0.380 4.500 4.120 -0.001 0.000 0.309 116 V C 0.378 176.406 176.094 -0.110 0.000 1.457 116 V CA -0.398 61.807 62.300 -0.158 0.000 1.069 116 V CB 0.377 31.966 31.823 -0.389 0.000 0.944 116 V HN 0.243 nan 8.190 nan 0.000 0.449 117 L N 1.838 123.023 121.223 -0.063 0.000 2.367 117 L HA 0.583 4.923 4.340 -0.001 0.000 0.275 117 L C -0.608 176.309 176.870 0.077 0.000 1.129 117 L CA -0.244 54.591 54.840 -0.008 0.000 0.839 117 L CB 0.971 43.014 42.059 -0.027 0.000 1.133 117 L HN 0.336 nan 8.230 nan 0.000 0.453 118 F N 4.507 124.424 119.950 -0.055 0.000 2.467 118 F HA 0.318 4.844 4.527 -0.000 0.000 0.336 118 F C 0.570 176.351 175.800 -0.031 0.000 1.123 118 F CA -0.529 57.449 58.000 -0.037 0.000 0.964 118 F CB 0.739 39.721 39.000 -0.030 0.000 1.136 118 F HN 0.784 nan 8.300 nan 0.000 0.447 119 D N 4.099 124.056 120.400 -0.739 0.000 2.772 119 D HA -0.263 4.376 4.640 -0.001 0.000 0.233 119 D C 0.061 176.231 176.300 -0.216 0.000 1.143 119 D CA 1.684 55.361 54.000 -0.539 0.000 0.700 119 D CB -0.872 39.583 40.800 -0.575 0.000 1.076 119 D HN 0.806 nan 8.370 nan 0.000 0.430 120 D N -2.470 117.838 120.400 -0.154 0.000 3.039 120 D HA -0.223 4.417 4.640 -0.001 0.000 0.222 120 D C 0.808 177.078 176.300 -0.049 0.000 1.179 120 D CA 1.621 55.572 54.000 -0.083 0.000 0.880 120 D CB -1.035 39.718 40.800 -0.079 0.000 1.115 120 D HN 0.454 nan 8.370 nan 0.000 0.416 121 S N -2.130 113.554 115.700 -0.027 0.000 3.066 121 S HA 0.380 4.849 4.470 -0.001 0.000 0.235 121 S C 0.596 175.201 174.600 0.009 0.000 0.995 121 S CA 0.362 58.560 58.200 -0.002 0.000 0.835 121 S CB 1.212 64.427 63.200 0.025 0.000 0.814 121 S HN 0.303 nan 8.310 nan 0.000 0.594 122 V N 0.810 120.755 119.914 0.052 0.000 3.159 122 V HA 0.864 4.983 4.120 -0.001 0.000 0.308 122 V C -0.345 175.780 176.094 0.051 0.000 1.190 122 V CA -0.975 61.342 62.300 0.029 0.000 1.037 122 V CB 1.659 33.495 31.823 0.022 0.000 1.060 122 V HN 0.429 nan 8.190 nan 0.000 0.437 123 S N 2.319 118.018 115.700 -0.002 0.000 2.645 123 S HA 0.710 5.180 4.470 -0.001 0.000 0.266 123 S C -0.094 174.505 174.600 -0.002 0.000 1.258 123 S CA -0.716 57.471 58.200 -0.021 0.000 0.990 123 S CB 0.872 64.047 63.200 -0.040 0.000 0.967 123 S HN 0.823 nan 8.310 nan 0.000 0.556 124 L N 0.519 121.727 121.223 -0.024 0.000 2.431 124 L HA 0.465 4.805 4.340 -0.001 0.000 0.260 124 L C 0.860 177.749 176.870 0.030 0.000 1.098 124 L CA -1.013 53.811 54.840 -0.027 0.000 0.800 124 L CB 0.533 42.571 42.059 -0.036 0.000 1.210 124 L HN 0.668 nan 8.230 nan 0.000 0.465 125 R N 1.012 121.547 120.500 0.057 0.000 2.370 125 R HA 0.524 4.864 4.340 -0.001 0.000 0.309 125 R C -0.635 175.731 176.300 0.110 0.000 1.059 125 R CA -0.066 56.101 56.100 0.112 0.000 0.981 125 R CB 0.622 31.005 30.300 0.138 0.000 0.972 125 R HN 0.670 nan 8.270 nan 0.000 0.437 126 A N 3.370 126.227 122.820 0.063 0.000 2.594 126 A HA 0.696 5.015 4.320 -0.001 0.000 0.295 126 A C -1.608 175.938 177.584 -0.065 0.000 1.071 126 A CA -0.720 51.389 52.037 0.120 0.000 0.685 126 A CB 1.156 20.227 19.000 0.119 0.000 1.285 126 A HN 0.511 nan 8.150 nan 0.000 0.405 127 F N 0.401 120.501 119.950 0.249 0.000 2.540 127 F HA 0.645 5.171 4.527 -0.001 0.000 0.317 127 F C -0.200 175.744 175.800 0.241 0.000 1.104 127 F CA -0.664 57.484 58.000 0.247 0.000 0.913 127 F CB 2.647 41.780 39.000 0.222 0.000 1.170 127 F HN 0.323 nan 8.300 nan 0.000 0.450 128 V N 4.327 124.460 119.914 0.365 0.000 2.525 128 V HA 0.435 4.555 4.120 -0.001 0.000 0.299 128 V C -1.197 175.066 176.094 0.282 0.000 1.034 128 V CA -0.687 61.807 62.300 0.324 0.000 0.863 128 V CB 1.995 33.988 31.823 0.283 0.000 0.999 128 V HN 0.544 nan 8.190 nan 0.000 0.423 129 L N 6.527 127.945 121.223 0.326 0.000 2.287 129 L HA 0.684 5.023 4.340 -0.001 0.000 0.287 129 L C -0.599 176.412 176.870 0.235 0.000 1.022 129 L CA 0.125 55.129 54.840 0.273 0.000 0.814 129 L CB 1.071 43.308 42.059 0.297 0.000 1.217 129 L HN 0.559 nan 8.230 nan 0.000 0.420 130 I N 4.143 124.815 120.570 0.170 0.000 2.377 130 I HA 0.308 4.478 4.170 -0.001 0.000 0.293 130 I C 0.111 176.180 176.117 -0.080 0.000 0.987 130 I CA -0.830 60.529 61.300 0.099 0.000 1.185 130 I CB 1.344 39.416 38.000 0.120 0.000 1.341 130 I HN 0.518 nan 8.210 nan 0.000 0.455 131 D N 3.911 124.195 120.400 -0.193 0.000 2.346 131 D HA 0.039 4.678 4.640 -0.001 0.000 0.236 131 D C 1.000 176.982 176.300 -0.531 0.000 1.259 131 D CA 0.417 54.089 54.000 -0.547 0.000 0.898 131 D CB 0.657 41.316 40.800 -0.235 0.000 1.178 131 D HN 0.460 nan 8.370 nan 0.000 0.457 132 M N 0.732 119.943 119.600 -0.649 0.000 2.460 132 M HA -0.089 4.390 4.480 -0.001 0.000 0.263 132 M C 0.947 177.196 176.300 -0.085 0.000 1.071 132 M CA 0.737 55.904 55.300 -0.221 0.000 1.096 132 M CB 0.063 32.620 32.600 -0.072 0.000 1.408 132 M HN 0.222 nan 8.290 nan 0.000 0.463 133 N N -0.088 118.559 118.700 -0.088 0.000 2.398 133 N HA 0.097 4.837 4.740 -0.001 0.000 0.188 133 N C 1.079 176.585 175.510 -0.006 0.000 1.122 133 N CA 0.947 53.981 53.050 -0.026 0.000 0.866 133 N CB 0.415 38.893 38.487 -0.014 0.000 0.970 133 N HN 0.475 nan 8.380 nan 0.000 0.462 134 G N 0.876 109.666 108.800 -0.016 0.000 2.143 134 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.248 134 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.248 134 G C -0.173 174.755 174.900 0.048 0.000 0.991 134 G CA -0.227 44.891 45.100 0.030 0.000 0.689 134 G HN 0.233 nan 8.290 nan 0.000 0.522 135 I N 0.839 121.427 120.570 0.030 0.000 2.365 135 I HA 0.400 4.570 4.170 -0.001 0.000 0.291 135 I C 0.904 177.082 176.117 0.101 0.000 1.004 135 I CA -0.670 60.669 61.300 0.065 0.000 1.311 135 I CB 1.799 39.830 38.000 0.050 0.000 1.401 135 I HN -0.034 nan 8.210 nan 0.000 0.491 136 V N 7.453 127.467 119.914 0.167 0.000 2.470 136 V HA 0.098 4.218 4.120 -0.001 0.000 0.276 136 V C 0.895 177.109 176.094 0.201 0.000 1.040 136 V CA -0.174 62.266 62.300 0.234 0.000 1.008 136 V CB 0.793 32.851 31.823 0.391 0.000 0.990 136 V HN 0.716 nan 8.190 nan 0.000 0.477 137 Q N 2.408 122.333 119.800 0.209 0.000 2.350 137 Q HA 0.200 4.539 4.340 -0.001 0.000 0.225 137 Q C 0.394 176.540 176.000 0.244 0.000 0.878 137 Q CA 0.440 56.361 55.803 0.196 0.000 0.935 137 Q CB 0.766 29.619 28.738 0.193 0.000 1.099 137 Q HN 0.869 nan 8.270 nan 0.000 0.527 138 H N -0.631 118.533 119.070 0.157 0.000 3.086 138 H HA 0.412 4.968 4.556 -0.000 0.000 0.353 138 H C -1.917 173.526 175.328 0.191 0.000 1.134 138 H CA -0.440 55.694 56.048 0.143 0.000 1.248 138 H CB 1.362 31.199 29.762 0.125 0.000 1.878 138 H HN 0.036 nan 8.280 nan 0.000 0.527 139 L N 6.499 127.442 121.223 -0.467 0.000 2.436 139 L HA 0.495 4.835 4.340 -0.001 0.000 0.268 139 L C -1.841 174.830 176.870 -0.331 0.000 0.974 139 L CA -0.880 53.839 54.840 -0.202 0.000 0.826 139 L CB 1.917 43.961 42.059 -0.024 0.000 1.291 139 L HN 0.633 nan 8.230 nan 0.000 0.406 140 L N 5.694 126.879 121.223 -0.063 0.000 2.438 140 L HA 0.688 5.027 4.340 -0.001 0.000 0.270 140 L C -1.677 175.295 176.870 0.171 0.000 0.972 140 L CA -0.318 54.554 54.840 0.054 0.000 0.831 140 L CB 2.038 44.203 42.059 0.176 0.000 1.273 140 L HN 0.356 nan 8.230 nan 0.000 0.405 141 V N 4.519 124.498 119.914 0.109 0.000 2.483 141 V HA 0.551 4.670 4.120 -0.001 0.000 0.297 141 V C -0.616 175.531 176.094 0.088 0.000 1.027 141 V CA -0.673 61.687 62.300 0.100 0.000 0.855 141 V CB 1.589 33.443 31.823 0.051 0.000 0.995 141 V HN 0.745 nan 8.190 nan 0.000 0.424 142 N N 2.983 121.746 118.700 0.104 0.000 2.399 142 N HA 0.256 4.995 4.740 -0.001 0.000 0.295 142 N C 0.706 176.228 175.510 0.020 0.000 1.048 142 N CA -0.398 52.695 53.050 0.073 0.000 0.886 142 N CB 1.981 40.535 38.487 0.112 0.000 1.185 142 N HN 0.684 nan 8.380 nan 0.000 0.487 143 N N 1.816 120.507 118.700 -0.015 0.000 2.446 143 N HA 0.094 4.833 4.740 -0.001 0.000 0.179 143 N C -0.344 175.116 175.510 -0.083 0.000 1.054 143 N CA 0.896 53.895 53.050 -0.086 0.000 0.905 143 N CB 0.309 38.738 38.487 -0.096 0.000 0.973 143 N HN 0.486 nan 8.380 nan 0.000 0.448 144 L N -1.432 119.778 121.223 -0.022 0.000 2.257 144 L HA 0.667 5.006 4.340 -0.001 0.000 0.257 144 L C -0.318 176.571 176.870 0.032 0.000 1.033 144 L CA -1.519 53.317 54.840 -0.005 0.000 0.835 144 L CB 1.510 43.570 42.059 0.002 0.000 1.398 144 L HN -0.227 nan 8.230 nan 0.000 0.429 145 A N 1.766 124.612 122.820 0.042 0.000 3.004 145 A HA 0.342 4.662 4.320 -0.001 0.000 0.286 145 A C 0.693 178.315 177.584 0.063 0.000 1.632 145 A CA -0.275 51.802 52.037 0.067 0.000 1.339 145 A CB -0.749 18.295 19.000 0.073 0.000 1.136 145 A HN 0.645 nan 8.150 nan 0.000 0.577 146 I N -0.947 119.664 120.570 0.068 0.000 4.018 146 I HA 0.408 4.578 4.170 -0.001 0.000 0.337 146 I C 0.621 176.772 176.117 0.057 0.000 1.327 146 I CA 0.584 61.916 61.300 0.054 0.000 1.100 146 I CB -1.237 36.788 38.000 0.041 0.000 1.025 146 I HN 0.654 nan 8.210 nan 0.000 0.396 147 G N 2.388 111.240 108.800 0.086 0.000 2.888 147 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.441 147 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.441 147 G C -0.566 174.370 174.900 0.059 0.000 1.461 147 G CA -0.448 44.702 45.100 0.083 0.000 0.897 147 G HN 0.649 nan 8.290 nan 0.000 0.547 148 R N -0.267 120.242 120.500 0.014 0.000 2.508 148 R HA 0.479 4.819 4.340 -0.001 0.000 0.283 148 R C 0.079 176.308 176.300 -0.118 0.000 1.120 148 R CA -0.082 55.958 56.100 -0.100 0.000 0.958 148 R CB 1.560 31.677 30.300 -0.306 0.000 1.215 148 R HN 1.116 nan 8.270 nan 0.000 0.427 149 S N 2.072 117.707 115.700 -0.108 0.000 2.544 149 S HA -0.044 4.425 4.470 -0.001 0.000 0.290 149 S C 1.597 176.123 174.600 -0.123 0.000 1.276 149 S CA 0.157 58.298 58.200 -0.097 0.000 1.075 149 S CB 0.741 63.891 63.200 -0.085 0.000 0.849 149 S HN 0.489 nan 8.310 nan 0.000 0.494 150 V N 4.326 124.179 119.914 -0.102 0.000 2.688 150 V HA -0.151 3.969 4.120 -0.001 0.000 0.256 150 V C 1.311 177.320 176.094 -0.142 0.000 1.084 150 V CA 2.626 64.863 62.300 -0.104 0.000 1.103 150 V CB -0.830 30.935 31.823 -0.097 0.000 0.688 150 V HN 0.943 nan 8.190 nan 0.000 0.480 151 D N -0.024 120.299 120.400 -0.128 0.000 2.149 151 D HA -0.112 4.528 4.640 -0.001 0.000 0.201 151 D C 2.137 178.363 176.300 -0.123 0.000 0.972 151 D CA 1.548 55.471 54.000 -0.127 0.000 0.835 151 D CB -0.074 40.663 40.800 -0.103 0.000 0.966 151 D HN 0.632 nan 8.370 nan 0.000 0.476 152 E N 0.169 120.295 120.200 -0.122 0.000 2.107 152 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 152 E C 2.022 178.531 176.600 -0.151 0.000 0.982 152 E CA 0.391 56.715 56.400 -0.127 0.000 0.809 152 E CB 0.025 29.651 29.700 -0.122 0.000 0.756 152 E HN 0.290 nan 8.360 nan 0.000 0.459 153 I N 0.761 121.234 120.570 -0.162 0.000 2.163 153 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 153 I C 2.042 178.114 176.117 -0.074 0.000 1.085 153 I CA 0.798 62.019 61.300 -0.132 0.000 1.347 153 I CB -0.149 37.815 38.000 -0.061 0.000 1.044 153 I HN 0.130 nan 8.210 nan 0.000 0.408 154 L N 0.550 121.710 121.223 -0.105 0.000 2.046 154 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 154 L C 2.608 179.413 176.870 -0.109 0.000 1.077 154 L CA 1.727 56.488 54.840 -0.132 0.000 0.747 154 L CB -1.257 40.673 42.059 -0.216 0.000 0.896 154 L HN 0.284 nan 8.230 nan 0.000 0.432 155 R N -0.281 120.152 120.500 -0.111 0.000 2.073 155 R HA -0.178 4.161 4.340 -0.001 0.000 0.234 155 R C 2.168 178.410 176.300 -0.098 0.000 1.134 155 R CA 1.542 57.584 56.100 -0.097 0.000 0.952 155 R CB -0.232 30.013 30.300 -0.093 0.000 0.850 155 R HN 0.172 nan 8.270 nan 0.000 0.433 156 I N 1.624 122.115 120.570 -0.131 0.000 2.163 156 I HA -0.294 3.875 4.170 -0.001 0.000 0.243 156 I C 2.522 178.573 176.117 -0.110 0.000 1.085 156 I CA 1.388 62.586 61.300 -0.170 0.000 1.347 156 I CB -1.000 36.802 38.000 -0.331 0.000 1.044 156 I HN 0.308 nan 8.210 nan 0.000 0.408 157 I N 0.634 121.158 120.570 -0.076 0.000 2.163 157 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 157 I C 2.223 178.317 176.117 -0.038 0.000 1.085 157 I CA 1.550 62.832 61.300 -0.030 0.000 1.347 157 I CB -0.546 37.456 38.000 0.002 0.000 1.044 157 I HN 0.216 nan 8.210 nan 0.000 0.408 158 D N 1.197 121.570 120.400 -0.045 0.000 2.097 158 D HA -0.161 4.479 4.640 -0.001 0.000 0.195 158 D C 2.253 178.583 176.300 0.051 0.000 0.989 158 D CA 1.680 55.670 54.000 -0.017 0.000 0.827 158 D CB -0.280 40.495 40.800 -0.041 0.000 0.966 158 D HN 0.355 nan 8.370 nan 0.000 0.456 159 A N 0.417 123.250 122.820 0.020 0.000 1.978 159 A HA -0.147 4.173 4.320 -0.001 0.000 0.220 159 A C 2.342 179.978 177.584 0.087 0.000 1.170 159 A CA 0.945 53.013 52.037 0.052 0.000 0.636 159 A CB -0.629 18.321 19.000 -0.084 0.000 0.810 159 A HN 0.212 nan 8.150 nan 0.000 0.448 160 I N -1.006 119.601 120.570 0.063 0.000 2.406 160 I HA -0.220 3.949 4.170 -0.001 0.000 0.249 160 I C 2.684 178.927 176.117 0.211 0.000 1.122 160 I CA 1.023 62.399 61.300 0.127 0.000 1.431 160 I CB -0.223 37.867 38.000 0.150 0.000 1.087 160 I HN 0.384 nan 8.210 nan 0.000 0.424 161 Q N -0.515 119.376 119.800 0.152 0.000 2.119 161 Q HA -0.264 4.075 4.340 -0.001 0.000 0.201 161 Q C 2.040 178.173 176.000 0.222 0.000 0.972 161 Q CA 1.617 57.506 55.803 0.143 0.000 0.847 161 Q CB -0.242 28.483 28.738 -0.022 0.000 0.903 161 Q HN 0.547 nan 8.270 nan 0.000 0.433 162 H N -0.034 119.145 119.070 0.183 0.000 2.299 162 H HA -0.121 4.435 4.556 -0.001 0.000 0.302 162 H C 1.636 177.152 175.328 0.313 0.000 1.078 162 H CA 1.922 58.116 56.048 0.243 0.000 1.323 162 H CB 0.033 29.913 29.762 0.195 0.000 1.381 162 H HN 0.250 nan 8.280 nan 0.000 0.498 163 H N 0.311 119.442 119.070 0.102 0.000 2.421 163 H HA -0.045 4.511 4.556 -0.001 0.000 0.298 163 H C 1.975 177.319 175.328 0.027 0.000 1.087 163 H CA 1.497 57.575 56.048 0.050 0.000 1.330 163 H CB -0.013 29.810 29.762 0.102 0.000 1.388 163 H HN 0.582 nan 8.280 nan 0.000 0.526 164 E N -0.268 120.037 120.200 0.174 0.000 2.268 164 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 164 E C 1.692 178.297 176.600 0.007 0.000 0.995 164 E CA 0.773 57.236 56.400 0.104 0.000 0.836 164 E CB 0.219 30.011 29.700 0.153 0.000 0.763 164 E HN 0.180 nan 8.360 nan 0.000 0.491 165 K N -0.795 119.579 120.400 -0.042 0.000 2.313 165 K HA 0.087 4.407 4.320 -0.001 0.000 0.197 165 K C 0.099 176.353 176.600 -0.577 0.000 1.061 165 K CA 0.632 56.765 56.287 -0.256 0.000 0.980 165 K CB 0.355 32.730 32.500 -0.208 0.000 0.888 165 K HN -0.034 nan 8.250 nan 0.000 0.502 166 Y N -0.949 119.188 120.300 -0.271 0.000 3.203 166 Y HA 0.510 5.060 4.550 -0.001 0.000 0.326 166 Y C 0.939 176.693 175.900 -0.243 0.000 1.438 166 Y CA -0.983 56.952 58.100 -0.276 0.000 0.937 166 Y CB -0.408 37.802 38.460 -0.417 0.000 1.296 166 Y HN -0.103 nan 8.280 nan 0.000 0.766 167 G N 0.228 109.012 108.800 -0.026 0.000 2.353 167 G HA2 0.061 4.021 3.960 -0.001 0.000 0.239 167 G HA3 0.061 4.021 3.960 -0.001 0.000 0.239 167 G C -0.868 173.890 174.900 -0.237 0.000 1.295 167 G CA -0.169 44.876 45.100 -0.091 0.000 0.884 167 G HN 0.489 nan 8.290 nan 0.000 0.537 168 D N 0.906 121.250 120.400 -0.094 0.000 2.551 168 D HA 0.272 4.912 4.640 -0.001 0.000 0.223 168 D C 0.293 176.617 176.300 0.039 0.000 1.144 168 D CA -0.007 54.006 54.000 0.021 0.000 1.025 168 D CB 0.049 40.927 40.800 0.130 0.000 1.085 168 D HN 0.247 nan 8.370 nan 0.000 0.506 169 V N 1.822 121.689 119.914 -0.077 0.000 2.516 169 V HA 0.256 4.376 4.120 -0.001 0.000 0.271 169 V C 0.642 176.847 176.094 0.185 0.000 0.992 169 V CA -1.584 60.751 62.300 0.058 0.000 0.857 169 V CB -0.059 31.772 31.823 0.014 0.000 1.047 169 V HN 0.500 nan 8.190 nan 0.000 0.455 170 C N 6.979 126.467 119.300 0.312 0.000 2.674 170 C HA 0.476 4.936 4.460 -0.001 0.000 0.405 170 C C -0.715 174.343 174.990 0.112 0.000 1.285 170 C CA 0.371 59.507 59.018 0.198 0.000 1.845 170 C CB 0.310 28.131 27.740 0.134 0.000 2.689 170 C HN 0.917 nan 8.230 nan 0.000 0.643 171 P HA 0.689 nan 4.420 nan 0.000 0.332 171 P C -0.122 177.208 177.300 0.049 0.000 1.298 171 P CA 1.123 64.255 63.100 0.053 0.000 0.755 171 P CB 0.472 32.193 31.700 0.034 0.000 1.465 172 A N 0.000 122.835 122.820 0.025 0.000 2.254 172 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 172 A CA 0.000 52.046 52.037 0.015 0.000 0.836 172 A CB 0.000 19.010 19.000 0.017 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486