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 3flb_1_A DATA FIRST_RESID 5 DATA SEQUENCE EAEKWLRRFE RAPDARARLV CLPHAGGSAS FFFPLAKALA PAVEVLAVQY DATA SEQUENCE PGRQDRRHEP PVDSIGGLTN RLLEVLRPFG DRPLALFGHA MGAIIGYELA DATA SEQUENCE LRMPEAGLPA PVHLFASGRR APSRYRDDDV RGASDERLVA ELRKLGGSDA DATA SEQUENCE AMLADPELLA MVLPAIRSDY RAVETYRHEP GRRVDCPVTV FTGDHDPRVS DATA SEQUENCE VGEARAWEEH TTGPADLRVL PGGHFFLVDQ AAPMIATMTE KLAGP 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.763 176.600 0.272 0.000 1.382 5 E CA 0.000 56.517 56.400 0.195 0.000 0.976 5 E CB 0.000 29.819 29.700 0.198 0.000 0.812 6 A N 1.823 124.775 122.820 0.221 0.000 1.908 6 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 6 A C 1.871 179.632 177.584 0.295 0.000 1.181 6 A CA 1.538 53.743 52.037 0.280 0.000 0.627 6 A CB -0.329 18.867 19.000 0.327 0.000 0.818 6 A HN 0.125 nan 8.150 nan 0.000 0.445 7 E N -0.352 119.986 120.200 0.230 0.000 2.489 7 E HA -0.087 4.263 4.350 -0.001 0.000 0.193 7 E C 1.766 178.426 176.600 0.100 0.000 1.057 7 E CA 0.841 57.332 56.400 0.152 0.000 0.866 7 E CB -0.053 29.724 29.700 0.128 0.000 0.916 7 E HN 0.916 nan 8.360 nan 0.000 0.500 8 K N -0.271 120.210 120.400 0.136 0.000 2.228 8 K HA -0.105 4.214 4.320 -0.001 0.000 0.202 8 K C 1.428 178.030 176.600 0.003 0.000 1.051 8 K CA 0.683 57.003 56.287 0.054 0.000 0.960 8 K CB -0.135 32.390 32.500 0.041 0.000 0.743 8 K HN 0.022 nan 8.250 nan 0.000 0.458 9 W N 1.533 122.835 121.300 0.003 0.000 2.576 9 W HA 0.299 4.961 4.660 0.003 0.000 0.275 9 W C 0.175 176.647 176.519 -0.078 0.000 1.241 9 W CA -0.039 57.298 57.345 -0.014 0.000 1.328 9 W CB 0.444 29.911 29.460 0.013 0.000 1.092 9 W HN -0.139 nan 8.180 nan 0.000 0.586 10 L N 1.920 123.212 121.223 0.115 0.000 2.349 10 L HA 0.511 4.851 4.340 -0.001 0.000 0.278 10 L C -0.301 176.468 176.870 -0.169 0.000 0.996 10 L CA -1.020 53.766 54.840 -0.089 0.000 0.825 10 L CB 1.193 43.087 42.059 -0.275 0.000 1.243 10 L HN -0.359 nan 8.230 nan 0.000 0.412 11 R N 2.665 123.001 120.500 -0.273 0.000 2.338 11 R HA 0.447 4.787 4.340 -0.001 0.000 0.317 11 R C -0.521 175.414 176.300 -0.608 0.000 0.968 11 R CA -0.702 55.111 56.100 -0.479 0.000 0.849 11 R CB 1.759 31.637 30.300 -0.702 0.000 1.128 11 R HN 0.500 nan 8.270 nan 0.000 0.448 12 R N 2.757 122.976 120.500 -0.469 0.000 2.287 12 R HA 0.261 4.600 4.340 -0.001 0.000 0.316 12 R C 0.072 176.229 176.300 -0.238 0.000 1.050 12 R CA -0.134 55.787 56.100 -0.299 0.000 0.983 12 R CB 0.112 30.340 30.300 -0.119 0.000 1.140 12 R HN 0.433 nan 8.270 nan 0.000 0.528 13 F N 0.964 120.910 119.950 -0.008 0.000 2.456 13 F HA 0.116 4.643 4.527 0.001 0.000 0.298 13 F C 0.642 176.405 175.800 -0.062 0.000 1.104 13 F CA 0.265 58.274 58.000 0.015 0.000 1.435 13 F CB 0.335 39.328 39.000 -0.013 0.000 1.078 13 F HN 0.402 nan 8.300 nan 0.000 0.546 14 E N 0.343 120.575 120.200 0.053 0.000 2.409 14 E HA 0.239 4.588 4.350 -0.001 0.000 0.259 14 E C -0.749 175.844 176.600 -0.012 0.000 0.932 14 E CA -0.528 55.867 56.400 -0.008 0.000 0.809 14 E CB 0.642 30.288 29.700 -0.089 0.000 1.341 14 E HN -0.186 nan 8.360 nan 0.000 0.405 15 R N 2.328 122.832 120.500 0.006 0.000 2.522 15 R HA 0.463 4.803 4.340 -0.001 0.000 0.284 15 R C -0.505 175.795 176.300 -0.001 0.000 1.032 15 R CA 0.179 56.284 56.100 0.009 0.000 1.049 15 R CB 1.014 31.326 30.300 0.020 0.000 0.956 15 R HN 0.509 nan 8.270 nan 0.000 0.422 16 A N 5.743 128.564 122.820 0.001 0.000 2.943 16 A HA 0.411 4.730 4.320 -0.001 0.000 0.327 16 A C -1.902 175.686 177.584 0.006 0.000 1.141 16 A CA -1.261 50.773 52.037 -0.004 0.000 0.773 16 A CB 1.085 20.075 19.000 -0.017 0.000 1.143 16 A HN 0.362 nan 8.150 nan 0.000 0.463 17 P HA -0.064 nan 4.420 nan 0.000 0.220 17 P C 0.219 177.525 177.300 0.009 0.000 1.148 17 P CA 1.203 64.310 63.100 0.011 0.000 0.803 17 P CB 0.342 32.047 31.700 0.008 0.000 0.782 18 D N -1.004 119.398 120.400 0.005 0.000 2.358 18 D HA 0.195 4.834 4.640 -0.001 0.000 0.224 18 D C 0.501 176.804 176.300 0.004 0.000 1.123 18 D CA -0.057 53.945 54.000 0.004 0.000 0.833 18 D CB -0.340 40.461 40.800 0.001 0.000 0.946 18 D HN 0.051 nan 8.370 nan 0.000 0.505 19 A N 0.478 123.302 122.820 0.006 0.000 2.488 19 A HA 0.147 4.466 4.320 -0.001 0.000 0.249 19 A C 1.291 178.883 177.584 0.013 0.000 1.083 19 A CA -0.137 51.903 52.037 0.005 0.000 0.768 19 A CB 0.444 19.446 19.000 0.004 0.000 1.017 19 A HN 0.078 nan 8.150 nan 0.000 0.496 20 R N 0.924 121.432 120.500 0.013 0.000 2.275 20 R HA 0.272 4.612 4.340 -0.001 0.000 0.199 20 R C 0.360 176.677 176.300 0.028 0.000 0.989 20 R CA 0.950 57.061 56.100 0.019 0.000 1.016 20 R CB 0.127 30.438 30.300 0.018 0.000 0.918 20 R HN 0.785 nan 8.270 nan 0.000 0.473 21 A N 0.740 123.576 122.820 0.027 0.000 2.594 21 A HA 0.586 4.906 4.320 -0.001 0.000 0.295 21 A C -1.106 176.496 177.584 0.029 0.000 1.071 21 A CA -0.820 51.239 52.037 0.038 0.000 0.685 21 A CB 1.439 20.470 19.000 0.051 0.000 1.285 21 A HN 0.080 nan 8.150 nan 0.000 0.405 22 R N 0.092 120.614 120.500 0.037 0.000 2.589 22 R HA 0.619 4.958 4.340 -0.001 0.000 0.293 22 R C -1.610 174.700 176.300 0.017 0.000 0.963 22 R CA -0.800 55.310 56.100 0.016 0.000 0.905 22 R CB 2.007 32.323 30.300 0.027 0.000 1.144 22 R HN 0.515 nan 8.270 nan 0.000 0.459 23 L N 3.370 124.582 121.223 -0.019 0.000 2.318 23 L HA 0.311 4.650 4.340 -0.001 0.000 0.277 23 L C -1.002 175.829 176.870 -0.066 0.000 1.008 23 L CA -0.584 54.253 54.840 -0.006 0.000 0.846 23 L CB 1.816 43.854 42.059 -0.036 0.000 1.220 23 L HN 0.319 nan 8.230 nan 0.000 0.423 24 V N 4.539 124.435 119.914 -0.031 0.000 2.470 24 V HA 0.180 4.300 4.120 -0.001 0.000 0.276 24 V C -0.044 176.005 176.094 -0.075 0.000 1.040 24 V CA -0.198 62.060 62.300 -0.071 0.000 1.008 24 V CB 0.633 32.439 31.823 -0.029 0.000 0.990 24 V HN 0.845 nan 8.190 nan 0.000 0.477 25 C N 6.974 126.139 119.300 -0.224 0.000 2.301 25 C HA 0.660 5.119 4.460 -0.001 0.000 0.323 25 C C -0.026 174.804 174.990 -0.268 0.000 1.265 25 C CA -0.861 57.867 59.018 -0.485 0.000 1.503 25 C CB 0.109 27.027 27.740 -1.370 0.000 2.195 25 C HN 0.734 nan 8.230 nan 0.000 0.477 26 L N 6.145 127.411 121.223 0.072 0.000 2.319 26 L HA 0.450 4.790 4.340 -0.001 0.000 0.281 26 L C -2.286 174.943 176.870 0.598 0.000 1.005 26 L CA -1.409 53.608 54.840 0.295 0.000 0.828 26 L CB 1.230 43.463 42.059 0.291 0.000 1.227 26 L HN 0.351 nan 8.230 nan 0.000 0.415 27 P HA 0.092 nan 4.420 nan 0.000 0.274 27 P C -0.673 176.916 177.300 0.482 0.000 1.256 27 P CA -0.345 63.088 63.100 0.555 0.000 0.795 27 P CB 0.318 32.183 31.700 0.274 0.000 1.038 28 H N 0.060 119.291 119.070 0.270 0.000 2.639 28 H HA 0.198 4.754 4.556 -0.001 0.000 0.373 28 H C 1.080 176.468 175.328 0.100 0.000 1.372 28 H CA 0.072 56.226 56.048 0.175 0.000 1.448 28 H CB 0.052 29.954 29.762 0.234 0.000 1.544 28 H HN 0.443 nan 8.280 nan 0.000 0.615 29 A N 0.876 123.470 122.820 -0.377 0.000 1.948 29 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 29 A C 2.445 179.661 177.584 -0.613 0.000 1.177 29 A CA 1.929 53.588 52.037 -0.629 0.000 0.636 29 A CB -1.340 16.915 19.000 -1.242 0.000 0.815 29 A HN 0.892 nan 8.150 nan 0.000 0.449 30 G N -0.988 107.240 108.800 -0.954 0.000 2.623 30 G HA2 0.367 4.326 3.960 -0.001 0.000 0.214 30 G HA3 0.367 4.326 3.960 -0.001 0.000 0.214 30 G C 0.765 175.428 174.900 -0.395 0.000 1.138 30 G CA 0.648 45.471 45.100 -0.462 0.000 0.794 30 G HN 0.783 nan 8.290 nan 0.000 0.535 31 G N 0.050 108.508 108.800 -0.570 0.000 2.476 31 G HA2 0.469 4.428 3.960 -0.001 0.000 0.286 31 G HA3 0.469 4.428 3.960 -0.001 0.000 0.286 31 G C 0.034 174.896 174.900 -0.063 0.000 1.177 31 G CA 0.460 45.424 45.100 -0.226 0.000 0.870 31 G HN 0.554 nan 8.290 nan 0.000 0.528 32 S N -0.571 115.120 115.700 -0.015 0.000 2.689 32 S HA 0.644 5.113 4.470 -0.001 0.000 0.306 32 S C 1.458 176.132 174.600 0.123 0.000 1.104 32 S CA 0.109 58.324 58.200 0.025 0.000 0.973 32 S CB 1.635 64.849 63.200 0.023 0.000 1.121 32 S HN 1.289 nan 8.310 nan 0.000 0.523 33 A N 1.553 124.463 122.820 0.150 0.000 1.948 33 A HA -0.092 4.227 4.320 -0.001 0.000 0.220 33 A C 2.316 180.190 177.584 0.483 0.000 1.177 33 A CA 2.352 54.585 52.037 0.328 0.000 0.636 33 A CB -1.750 17.397 19.000 0.244 0.000 0.815 33 A HN 1.477 nan 8.150 nan 0.000 0.449 34 S N -1.197 114.688 115.700 0.309 0.000 2.442 34 S HA -0.180 4.289 4.470 -0.001 0.000 0.236 34 S C 1.676 176.293 174.600 0.028 0.000 1.007 34 S CA 1.227 59.483 58.200 0.093 0.000 0.965 34 S CB -0.766 62.426 63.200 -0.013 0.000 0.773 34 S HN 0.584 nan 8.310 nan 0.000 0.504 35 F N 2.193 122.075 119.950 -0.114 0.000 2.192 35 F HA 0.007 4.532 4.527 -0.002 0.000 0.301 35 F C 1.133 176.725 175.800 -0.347 0.000 1.079 35 F CA 0.741 58.560 58.000 -0.301 0.000 1.303 35 F CB -0.533 38.181 39.000 -0.477 0.000 1.024 35 F HN 0.212 nan 8.300 nan 0.000 0.494 36 F N -1.276 118.636 119.950 -0.063 0.000 2.732 36 F HA 0.103 4.629 4.527 -0.000 0.000 0.303 36 F C 1.767 177.485 175.800 -0.137 0.000 1.110 36 F CA -0.318 57.572 58.000 -0.183 0.000 1.355 36 F CB -1.217 37.779 39.000 -0.006 0.000 1.081 36 F HN -0.003 nan 8.300 nan 0.000 0.565 37 F N 3.388 123.181 119.950 -0.260 0.000 2.069 37 F HA -0.133 4.393 4.527 -0.002 0.000 0.298 37 F C -0.447 175.200 175.800 -0.255 0.000 1.113 37 F CA 1.496 59.206 58.000 -0.484 0.000 1.214 37 F CB -1.480 37.049 39.000 -0.785 0.000 0.978 37 F HN -0.141 nan 8.300 nan 0.000 0.474 38 P HA -0.190 nan 4.420 nan 0.000 0.218 38 P C 2.013 179.163 177.300 -0.251 0.000 1.148 38 P CA 1.273 64.262 63.100 -0.184 0.000 0.822 38 P CB -0.270 31.345 31.700 -0.141 0.000 0.784 39 L N 0.033 121.114 121.223 -0.236 0.000 2.083 39 L HA -0.057 4.283 4.340 -0.001 0.000 0.209 39 L C 2.463 179.203 176.870 -0.216 0.000 1.083 39 L CA 1.868 56.569 54.840 -0.230 0.000 0.752 39 L CB -1.466 40.463 42.059 -0.217 0.000 0.899 39 L HN -0.100 nan 8.230 nan 0.000 0.433 40 A N -0.661 122.037 122.820 -0.203 0.000 1.877 40 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 40 A C 2.243 179.681 177.584 -0.243 0.000 1.186 40 A CA 1.675 53.601 52.037 -0.186 0.000 0.620 40 A CB -0.476 18.468 19.000 -0.093 0.000 0.822 40 A HN 0.357 nan 8.150 nan 0.000 0.443 41 K N 0.021 120.203 120.400 -0.363 0.000 2.026 41 K HA -0.055 4.265 4.320 -0.001 0.000 0.208 41 K C 2.272 178.758 176.600 -0.191 0.000 1.048 41 K CA 1.425 57.536 56.287 -0.294 0.000 0.929 41 K CB -1.013 31.282 32.500 -0.341 0.000 0.713 41 K HN 0.454 nan 8.250 nan 0.000 0.439 42 A N 1.345 124.051 122.820 -0.190 0.000 1.902 42 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 42 A C 2.302 179.803 177.584 -0.140 0.000 1.181 42 A CA 1.340 53.283 52.037 -0.156 0.000 0.623 42 A CB -0.556 18.341 19.000 -0.172 0.000 0.818 42 A HN 0.199 nan 8.150 nan 0.000 0.443 43 L N -1.036 120.096 121.223 -0.152 0.000 2.270 43 L HA 0.133 4.473 4.340 -0.001 0.000 0.210 43 L C 1.589 178.400 176.870 -0.099 0.000 1.104 43 L CA 0.163 54.924 54.840 -0.131 0.000 0.804 43 L CB -0.586 41.381 42.059 -0.153 0.000 0.937 43 L HN 0.389 nan 8.230 nan 0.000 0.450 44 A N 1.029 123.790 122.820 -0.099 0.000 2.407 44 A HA 0.257 4.577 4.320 -0.001 0.000 0.248 44 A C -1.319 176.227 177.584 -0.063 0.000 1.082 44 A CA -0.806 51.186 52.037 -0.074 0.000 0.785 44 A CB -0.212 18.742 19.000 -0.076 0.000 1.020 44 A HN 0.063 nan 8.150 nan 0.000 0.489 45 P HA 0.119 nan 4.420 nan 0.000 0.251 45 P C 1.015 178.298 177.300 -0.028 0.000 1.223 45 P CA 0.981 64.061 63.100 -0.034 0.000 0.796 45 P CB 0.367 32.052 31.700 -0.024 0.000 1.068 46 A N 0.064 122.865 122.820 -0.031 0.000 1.968 46 A HA 0.109 4.429 4.320 -0.001 0.000 0.217 46 A C 1.109 178.680 177.584 -0.020 0.000 1.169 46 A CA 1.056 53.080 52.037 -0.022 0.000 0.638 46 A CB -0.440 18.546 19.000 -0.023 0.000 0.812 46 A HN 0.127 nan 8.150 nan 0.000 0.446 47 V N -0.021 119.872 119.914 -0.036 0.000 2.638 47 V HA 0.342 4.462 4.120 -0.001 0.000 0.306 47 V C -0.620 175.445 176.094 -0.048 0.000 1.052 47 V CA -0.794 61.484 62.300 -0.036 0.000 0.885 47 V CB 1.807 33.600 31.823 -0.051 0.000 0.999 47 V HN 0.467 nan 8.190 nan 0.000 0.424 48 E N 3.008 123.187 120.200 -0.036 0.000 2.109 48 E HA 0.513 4.862 4.350 -0.001 0.000 0.278 48 E C -1.129 175.429 176.600 -0.070 0.000 0.954 48 E CA -0.462 55.911 56.400 -0.044 0.000 0.779 48 E CB 1.773 31.464 29.700 -0.014 0.000 1.093 48 E HN 0.516 nan 8.360 nan 0.000 0.401 49 V N 6.288 126.146 119.914 -0.093 0.000 2.530 49 V HA 0.150 4.270 4.120 -0.001 0.000 0.282 49 V C 0.148 176.155 176.094 -0.146 0.000 1.048 49 V CA -0.204 62.022 62.300 -0.123 0.000 0.997 49 V CB 0.840 32.593 31.823 -0.117 0.000 0.987 49 V HN 0.624 nan 8.190 nan 0.000 0.477 50 L N 5.286 126.396 121.223 -0.189 0.000 2.301 50 L HA 0.641 4.981 4.340 -0.001 0.000 0.278 50 L C 0.365 177.107 176.870 -0.212 0.000 1.022 50 L CA -0.378 54.308 54.840 -0.257 0.000 0.854 50 L CB 1.287 43.128 42.059 -0.362 0.000 1.226 50 L HN 0.698 nan 8.230 nan 0.000 0.429 51 A N 3.893 126.609 122.820 -0.172 0.000 2.320 51 A HA 0.599 4.918 4.320 -0.001 0.000 0.287 51 A C -0.040 177.520 177.584 -0.040 0.000 1.181 51 A CA -0.399 51.621 52.037 -0.028 0.000 0.831 51 A CB 0.716 19.869 19.000 0.255 0.000 1.102 51 A HN 0.413 nan 8.150 nan 0.000 0.513 52 V N 2.942 122.841 119.914 -0.025 0.000 2.530 52 V HA 0.241 4.361 4.120 -0.001 0.000 0.282 52 V C 0.300 176.289 176.094 -0.175 0.000 1.048 52 V CA -0.095 62.164 62.300 -0.067 0.000 0.997 52 V CB 1.107 32.892 31.823 -0.064 0.000 0.987 52 V HN 0.945 nan 8.190 nan 0.000 0.477 53 Q N 4.295 124.008 119.800 -0.146 0.000 2.425 53 Q HA 0.392 4.731 4.340 -0.001 0.000 0.254 53 Q C -1.174 174.657 176.000 -0.281 0.000 1.032 53 Q CA -0.387 55.294 55.803 -0.204 0.000 0.798 53 Q CB 0.580 29.242 28.738 -0.126 0.000 1.210 53 Q HN 0.618 nan 8.270 nan 0.000 0.491 54 Y N 3.733 123.964 120.300 -0.115 0.000 2.457 54 Y HA 0.234 4.782 4.550 -0.002 0.000 0.341 54 Y C -1.757 173.934 175.900 -0.349 0.000 1.240 54 Y CA -2.156 55.806 58.100 -0.229 0.000 1.437 54 Y CB -0.186 38.228 38.460 -0.077 0.000 1.328 54 Y HN 0.577 nan 8.280 nan 0.000 0.588 55 P HA 0.077 nan 4.420 nan 0.000 0.264 55 P C 0.728 177.974 177.300 -0.089 0.000 1.183 55 P CA 1.838 64.798 63.100 -0.233 0.000 0.763 55 P CB 0.451 32.043 31.700 -0.179 0.000 0.807 56 G N 1.546 110.294 108.800 -0.088 0.000 2.194 56 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.236 56 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.236 56 G C 0.120 174.984 174.900 -0.060 0.000 0.987 56 G CA -0.451 44.615 45.100 -0.058 0.000 0.635 56 G HN 0.509 nan 8.290 nan 0.000 0.520 57 R N 0.426 120.890 120.500 -0.060 0.000 2.540 57 R HA 0.626 4.965 4.340 -0.001 0.000 0.287 57 R C 1.252 177.508 176.300 -0.073 0.000 0.980 57 R CA -0.413 55.657 56.100 -0.050 0.000 0.966 57 R CB 0.800 31.088 30.300 -0.020 0.000 1.106 57 R HN 0.347 nan 8.270 nan 0.000 0.480 58 Q N 1.425 121.186 119.800 -0.065 0.000 2.443 58 Q HA -0.309 4.030 4.340 -0.001 0.000 0.445 58 Q C 1.043 176.989 176.000 -0.089 0.000 0.566 58 Q CA 2.453 58.218 55.803 -0.063 0.000 0.976 58 Q CB -1.150 27.571 28.738 -0.028 0.000 2.346 58 Q HN 0.940 nan 8.270 nan 0.000 1.001 59 D N 0.958 121.320 120.400 -0.064 0.000 2.350 59 D HA -0.146 4.493 4.640 -0.001 0.000 0.216 59 D C 1.124 177.372 176.300 -0.088 0.000 0.968 59 D CA 1.113 55.075 54.000 -0.063 0.000 0.894 59 D CB -0.196 40.588 40.800 -0.027 0.000 0.909 59 D HN 0.393 nan 8.370 nan 0.000 0.520 60 R N 0.706 121.140 120.500 -0.111 0.000 2.426 60 R HA 0.165 4.504 4.340 -0.001 0.000 0.263 60 R C 2.095 178.314 176.300 -0.136 0.000 0.961 60 R CA -0.243 55.785 56.100 -0.120 0.000 1.086 60 R CB 0.030 30.233 30.300 -0.162 0.000 1.186 60 R HN 0.260 nan 8.270 nan 0.000 0.537 61 R N 0.323 120.695 120.500 -0.213 0.000 2.159 61 R HA -0.133 4.206 4.340 -0.001 0.000 0.237 61 R C 0.641 176.794 176.300 -0.245 0.000 1.131 61 R CA 1.319 57.266 56.100 -0.256 0.000 0.982 61 R CB -0.335 29.761 30.300 -0.340 0.000 0.868 61 R HN 0.342 nan 8.270 nan 0.000 0.453 62 H N 0.882 119.941 119.070 -0.017 0.000 2.548 62 H HA 0.205 4.760 4.556 -0.002 0.000 0.268 62 H C -0.019 175.302 175.328 -0.011 0.000 0.975 62 H CA 0.153 56.194 56.048 -0.010 0.000 1.195 62 H CB 0.063 29.821 29.762 -0.007 0.000 1.397 62 H HN 0.427 nan 8.280 nan 0.000 0.572 63 E N 2.314 122.546 120.200 0.052 0.000 2.366 63 E HA 0.156 4.505 4.350 -0.001 0.000 0.266 63 E C -2.274 174.337 176.600 0.017 0.000 1.051 63 E CA -1.898 54.516 56.400 0.024 0.000 0.884 63 E CB 0.473 30.157 29.700 -0.027 0.000 1.006 63 E HN 0.123 nan 8.360 nan 0.000 0.417 64 P HA 0.095 nan 4.420 nan 0.000 0.272 64 P C -2.425 174.886 177.300 0.018 0.000 1.223 64 P CA -1.159 61.958 63.100 0.028 0.000 0.784 64 P CB -0.156 31.566 31.700 0.037 0.000 0.923 65 P HA 0.000 nan 4.420 nan 0.000 0.272 65 P C -0.280 177.040 177.300 0.033 0.000 1.230 65 P CA -0.157 62.950 63.100 0.011 0.000 0.788 65 P CB 0.247 31.952 31.700 0.008 0.000 0.949 66 V N -0.746 119.193 119.914 0.041 0.000 3.139 66 V HA 0.015 4.134 4.120 -0.001 0.000 0.307 66 V C 1.496 177.624 176.094 0.057 0.000 1.095 66 V CA 0.316 62.662 62.300 0.076 0.000 1.160 66 V CB -0.355 31.532 31.823 0.106 0.000 1.003 66 V HN 0.654 nan 8.190 nan 0.000 0.489 67 D N 1.283 121.723 120.400 0.067 0.000 2.224 67 D HA 0.010 4.650 4.640 -0.001 0.000 0.205 67 D C 0.744 177.079 176.300 0.057 0.000 0.965 67 D CA 1.255 55.289 54.000 0.057 0.000 0.852 67 D CB 0.001 40.835 40.800 0.056 0.000 0.947 67 D HN 1.091 nan 8.370 nan 0.000 0.494 68 S N -1.667 114.071 115.700 0.064 0.000 2.627 68 S HA 0.263 4.732 4.470 -0.001 0.000 0.268 68 S C 0.582 175.227 174.600 0.075 0.000 1.130 68 S CA -0.814 57.429 58.200 0.072 0.000 0.819 68 S CB 0.360 63.609 63.200 0.081 0.000 1.100 68 S HN -0.138 nan 8.310 nan 0.000 0.465 69 I N 1.523 122.150 120.570 0.095 0.000 2.264 69 I HA -0.077 4.093 4.170 -0.001 0.000 0.248 69 I C 2.641 178.823 176.117 0.108 0.000 1.111 69 I CA 2.362 63.716 61.300 0.090 0.000 1.382 69 I CB -2.168 35.912 38.000 0.133 0.000 1.060 69 I HN 0.988 nan 8.210 nan 0.000 0.418 70 G N 0.781 109.658 108.800 0.129 0.000 2.446 70 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 70 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 70 G C 1.757 176.700 174.900 0.071 0.000 1.168 70 G CA 0.963 46.123 45.100 0.101 0.000 0.771 70 G HN 0.476 nan 8.290 nan 0.000 0.551 71 G N 0.537 109.381 108.800 0.073 0.000 2.418 71 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.217 71 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.217 71 G C 1.788 176.738 174.900 0.083 0.000 1.158 71 G CA 0.776 45.918 45.100 0.071 0.000 0.771 71 G HN 0.419 nan 8.290 nan 0.000 0.545 72 L N 0.490 121.777 121.223 0.107 0.000 2.017 72 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 72 L C 3.108 180.012 176.870 0.057 0.000 1.073 72 L CA 2.003 56.936 54.840 0.155 0.000 0.745 72 L CB -0.455 41.691 42.059 0.144 0.000 0.894 72 L HN 0.228 nan 8.230 nan 0.000 0.432 73 T N -0.097 114.484 114.554 0.045 0.000 2.684 73 T HA -0.178 4.172 4.350 -0.001 0.000 0.267 73 T C 1.645 176.321 174.700 -0.040 0.000 1.036 73 T CA 1.611 63.717 62.100 0.011 0.000 1.148 73 T CB -0.399 68.491 68.868 0.036 0.000 0.863 73 T HN 0.352 nan 8.240 nan 0.000 0.436 74 N N 1.000 119.685 118.700 -0.024 0.000 2.061 74 N HA -0.071 4.669 4.740 -0.001 0.000 0.193 74 N C 2.022 177.468 175.510 -0.107 0.000 1.030 74 N CA 1.211 54.236 53.050 -0.043 0.000 0.856 74 N CB -0.259 38.222 38.487 -0.010 0.000 1.023 74 N HN 0.406 nan 8.380 nan 0.000 0.424 75 R N 0.148 120.557 120.500 -0.152 0.000 2.090 75 R HA 0.110 4.449 4.340 -0.001 0.000 0.228 75 R C 2.275 178.211 176.300 -0.606 0.000 1.110 75 R CA 0.501 56.414 56.100 -0.312 0.000 0.973 75 R CB -0.288 29.877 30.300 -0.224 0.000 0.869 75 R HN 0.192 nan 8.270 nan 0.000 0.440 76 L N 0.580 121.454 121.223 -0.583 0.000 2.093 76 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 76 L C 2.151 178.861 176.870 -0.266 0.000 1.085 76 L CA 0.996 55.527 54.840 -0.515 0.000 0.755 76 L CB -0.206 41.705 42.059 -0.246 0.000 0.904 76 L HN 0.220 nan 8.230 nan 0.000 0.435 77 L N -0.698 120.421 121.223 -0.173 0.000 2.042 77 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 77 L C 2.669 179.482 176.870 -0.095 0.000 1.076 77 L CA 1.165 55.946 54.840 -0.099 0.000 0.749 77 L CB -0.476 41.543 42.059 -0.067 0.000 0.893 77 L HN 0.238 nan 8.230 nan 0.000 0.432 78 E N -0.388 119.734 120.200 -0.130 0.000 2.106 78 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 78 E C 2.378 178.923 176.600 -0.093 0.000 0.984 78 E CA 0.994 57.334 56.400 -0.100 0.000 0.806 78 E CB -0.364 29.275 29.700 -0.101 0.000 0.750 78 E HN 0.286 nan 8.360 nan 0.000 0.458 79 V N 1.224 121.032 119.914 -0.177 0.000 2.427 79 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 79 V C 2.354 178.490 176.094 0.069 0.000 1.051 79 V CA 1.141 63.376 62.300 -0.109 0.000 1.048 79 V CB -0.362 31.255 31.823 -0.342 0.000 0.666 79 V HN 0.203 nan 8.190 nan 0.000 0.456 80 L N -0.913 120.329 121.223 0.030 0.000 2.395 80 L HA -0.031 4.309 4.340 -0.001 0.000 0.218 80 L C 2.660 179.635 176.870 0.175 0.000 1.130 80 L CA 0.734 55.652 54.840 0.131 0.000 0.826 80 L CB -0.499 41.580 42.059 0.034 0.000 0.941 80 L HN 0.252 nan 8.230 nan 0.000 0.451 81 R N 0.559 121.106 120.500 0.077 0.000 2.112 81 R HA -0.202 4.138 4.340 -0.001 0.000 0.242 81 R C -0.228 176.078 176.300 0.010 0.000 1.137 81 R CA 1.854 57.974 56.100 0.034 0.000 0.944 81 R CB -1.769 28.530 30.300 -0.002 0.000 0.857 81 R HN 0.321 nan 8.270 nan 0.000 0.435 82 P HA -0.145 nan 4.420 nan 0.000 0.219 82 P C 0.552 177.663 177.300 -0.315 0.000 1.146 82 P CA 1.313 64.278 63.100 -0.224 0.000 0.808 82 P CB -0.036 31.437 31.700 -0.378 0.000 0.779 83 F N -1.591 118.349 119.950 -0.015 0.000 2.797 83 F HA 0.233 4.759 4.527 -0.001 0.000 0.302 83 F C 2.178 177.972 175.800 -0.010 0.000 1.130 83 F CA 0.279 58.272 58.000 -0.013 0.000 1.387 83 F CB -0.832 38.159 39.000 -0.014 0.000 1.107 83 F HN -0.087 nan 8.300 nan 0.000 0.577 84 G N -0.072 108.789 108.800 0.101 0.000 2.848 84 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.208 84 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.208 84 G C 1.098 176.019 174.900 0.035 0.000 1.152 84 G CA 0.443 45.581 45.100 0.064 0.000 0.789 84 G HN 0.384 nan 8.290 nan 0.000 0.531 85 D N 0.417 120.830 120.400 0.021 0.000 2.363 85 D HA -0.027 4.613 4.640 -0.001 0.000 0.226 85 D C 1.081 177.394 176.300 0.023 0.000 1.020 85 D CA 0.022 54.027 54.000 0.008 0.000 0.892 85 D CB 0.028 40.818 40.800 -0.016 0.000 0.900 85 D HN 0.536 nan 8.370 nan 0.000 0.531 86 R N -1.024 119.502 120.500 0.043 0.000 2.799 86 R HA 0.612 4.951 4.340 -0.001 0.000 0.270 86 R C -3.258 173.072 176.300 0.049 0.000 1.010 86 R CA -2.034 54.091 56.100 0.043 0.000 0.916 86 R CB 0.003 30.329 30.300 0.044 0.000 1.228 86 R HN -0.279 nan 8.270 nan 0.000 0.469 87 P HA 0.067 nan 4.420 nan 0.000 0.266 87 P C -0.849 176.485 177.300 0.056 0.000 1.195 87 P CA 0.006 63.134 63.100 0.047 0.000 0.768 87 P CB 0.453 32.180 31.700 0.046 0.000 0.838 88 L N 2.059 123.315 121.223 0.056 0.000 2.313 88 L HA 0.679 5.019 4.340 -0.001 0.000 0.283 88 L C 0.327 177.242 176.870 0.076 0.000 1.013 88 L CA -0.668 54.208 54.840 0.060 0.000 0.816 88 L CB 1.582 43.671 42.059 0.051 0.000 1.236 88 L HN 0.357 nan 8.230 nan 0.000 0.419 89 A N 4.541 127.424 122.820 0.105 0.000 2.337 89 A HA 0.913 5.233 4.320 -0.001 0.000 0.331 89 A C -0.897 176.791 177.584 0.172 0.000 1.137 89 A CA -0.550 51.584 52.037 0.161 0.000 0.807 89 A CB 1.151 20.312 19.000 0.268 0.000 1.250 89 A HN 0.637 nan 8.150 nan 0.000 0.468 90 L N 1.113 122.454 121.223 0.197 0.000 2.341 90 L HA 0.596 4.936 4.340 -0.001 0.000 0.278 90 L C -0.951 176.128 176.870 0.348 0.000 1.005 90 L CA -0.244 54.711 54.840 0.192 0.000 0.818 90 L CB 1.678 43.802 42.059 0.108 0.000 1.259 90 L HN 0.709 nan 8.230 nan 0.000 0.418 91 F N 1.834 121.872 119.950 0.147 0.000 2.493 91 F HA 0.835 5.361 4.527 -0.002 0.000 0.329 91 F C 0.053 175.920 175.800 0.112 0.000 1.126 91 F CA -0.461 57.646 58.000 0.178 0.000 0.937 91 F CB 1.799 40.821 39.000 0.036 0.000 1.146 91 F HN 0.375 nan 8.300 nan 0.000 0.442 92 G N 3.611 112.162 108.800 -0.415 0.000 2.682 92 G HA2 0.425 4.385 3.960 -0.001 0.000 0.300 92 G HA3 0.425 4.385 3.960 -0.001 0.000 0.300 92 G C -2.427 172.336 174.900 -0.228 0.000 1.391 92 G CA -0.719 44.307 45.100 -0.124 0.000 0.990 92 G HN 0.835 nan 8.290 nan 0.000 0.501 93 H N 1.385 120.466 119.070 0.018 0.000 2.481 93 H HA 0.658 5.213 4.556 -0.001 0.000 0.333 93 H C 0.783 176.133 175.328 0.037 0.000 1.066 93 H CA 1.222 57.267 56.048 -0.004 0.000 1.209 93 H CB 1.506 31.337 29.762 0.114 0.000 1.445 93 H HN 1.308 nan 8.280 nan 0.000 0.488 94 A N 4.512 127.017 122.820 -0.526 0.000 5.236 94 A HA -0.448 3.871 4.320 -0.001 0.000 0.326 94 A C 2.080 179.638 177.584 -0.042 0.000 1.825 94 A CA 2.025 53.906 52.037 -0.260 0.000 0.710 94 A CB -1.873 16.999 19.000 -0.214 0.000 1.383 94 A HN 0.896 nan 8.150 nan 0.000 0.386 95 M N -0.267 119.344 119.600 0.019 0.000 2.089 95 M HA -0.169 4.310 4.480 -0.001 0.000 0.257 95 M C 1.950 178.268 176.300 0.030 0.000 1.071 95 M CA 3.354 58.644 55.300 -0.018 0.000 1.096 95 M CB -0.813 31.738 32.600 -0.082 0.000 1.330 95 M HN 1.105 nan 8.290 nan 0.000 0.403 96 G N -0.686 108.203 108.800 0.148 0.000 2.469 96 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.220 96 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.220 96 G C 1.484 176.450 174.900 0.109 0.000 1.136 96 G CA 1.085 46.320 45.100 0.224 0.000 0.759 96 G HN 0.686 nan 8.290 nan 0.000 0.562 97 A N 0.922 123.760 122.820 0.031 0.000 1.902 97 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 97 A C 2.336 179.998 177.584 0.131 0.000 1.181 97 A CA 1.406 53.443 52.037 0.001 0.000 0.623 97 A CB -0.258 18.718 19.000 -0.041 0.000 0.818 97 A HN 0.288 nan 8.150 nan 0.000 0.443 98 I N 0.375 120.983 120.570 0.063 0.000 2.226 98 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 98 I C 2.353 178.485 176.117 0.024 0.000 1.100 98 I CA 1.090 62.367 61.300 -0.038 0.000 1.374 98 I CB -1.089 36.668 38.000 -0.405 0.000 1.057 98 I HN 0.244 nan 8.210 nan 0.000 0.413 99 I N 0.972 121.561 120.570 0.030 0.000 2.226 99 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 99 I C 2.731 178.915 176.117 0.111 0.000 1.100 99 I CA 1.543 62.889 61.300 0.076 0.000 1.374 99 I CB -1.910 36.170 38.000 0.134 0.000 1.057 99 I HN 0.184 nan 8.210 nan 0.000 0.413 100 G N 0.155 109.031 108.800 0.127 0.000 2.446 100 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.217 100 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.217 100 G C 1.755 176.745 174.900 0.149 0.000 1.168 100 G CA 0.900 46.069 45.100 0.116 0.000 0.771 100 G HN 0.375 nan 8.290 nan 0.000 0.551 101 Y N 1.580 121.941 120.300 0.103 0.000 2.145 101 Y HA -0.103 4.448 4.550 0.001 0.000 0.286 101 Y C 2.807 178.784 175.900 0.128 0.000 1.145 101 Y CA 2.100 60.302 58.100 0.170 0.000 1.148 101 Y CB -0.085 38.561 38.460 0.310 0.000 0.981 101 Y HN 0.179 nan 8.280 nan 0.000 0.507 102 E N 0.434 120.642 120.200 0.014 0.000 2.110 102 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 102 E C 2.398 178.956 176.600 -0.070 0.000 0.988 102 E CA 1.321 57.679 56.400 -0.071 0.000 0.804 102 E CB -0.529 29.215 29.700 0.073 0.000 0.745 102 E HN 0.547 nan 8.360 nan 0.000 0.458 103 L N 0.577 121.792 121.223 -0.014 0.000 1.989 103 L HA -0.212 4.128 4.340 -0.001 0.000 0.211 103 L C 2.622 179.470 176.870 -0.037 0.000 1.071 103 L CA 1.351 56.183 54.840 -0.013 0.000 0.749 103 L CB -0.632 41.436 42.059 0.016 0.000 0.890 103 L HN 0.078 nan 8.230 nan 0.000 0.431 104 A N -0.006 122.792 122.820 -0.037 0.000 1.917 104 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 104 A C 2.258 179.791 177.584 -0.086 0.000 1.182 104 A CA 1.798 53.808 52.037 -0.044 0.000 0.633 104 A CB -0.885 18.108 19.000 -0.012 0.000 0.819 104 A HN 0.396 nan 8.150 nan 0.000 0.448 105 L N -1.466 119.651 121.223 -0.177 0.000 2.083 105 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 105 L C 2.820 179.636 176.870 -0.091 0.000 1.083 105 L CA 1.493 56.230 54.840 -0.173 0.000 0.752 105 L CB -0.338 41.548 42.059 -0.288 0.000 0.899 105 L HN 0.383 nan 8.230 nan 0.000 0.433 106 R N -1.253 119.202 120.500 -0.075 0.000 2.223 106 R HA 0.066 4.406 4.340 -0.001 0.000 0.198 106 R C 2.187 178.468 176.300 -0.032 0.000 0.984 106 R CA 0.335 56.408 56.100 -0.044 0.000 1.018 106 R CB -0.023 30.255 30.300 -0.036 0.000 0.945 106 R HN 0.327 nan 8.270 nan 0.000 0.479 107 M N 0.935 120.517 119.600 -0.030 0.000 2.082 107 M HA -0.158 4.321 4.480 -0.001 0.000 0.258 107 M C -0.839 175.453 176.300 -0.014 0.000 1.071 107 M CA 2.320 57.609 55.300 -0.018 0.000 1.103 107 M CB -1.046 31.547 32.600 -0.012 0.000 1.307 107 M HN -0.045 nan 8.290 nan 0.000 0.409 108 P HA -0.166 nan 4.420 nan 0.000 0.215 108 P C 0.803 178.096 177.300 -0.011 0.000 1.157 108 P CA 1.338 64.431 63.100 -0.011 0.000 0.868 108 P CB -0.163 31.530 31.700 -0.011 0.000 0.788 109 E N -0.779 119.413 120.200 -0.014 0.000 2.268 109 E HA -0.076 4.273 4.350 -0.001 0.000 0.195 109 E C 1.832 178.425 176.600 -0.012 0.000 0.995 109 E CA 0.849 57.242 56.400 -0.012 0.000 0.836 109 E CB -0.352 29.340 29.700 -0.014 0.000 0.763 109 E HN 0.174 nan 8.360 nan 0.000 0.491 110 A N 0.212 123.023 122.820 -0.014 0.000 2.169 110 A HA 0.201 4.520 4.320 -0.001 0.000 0.212 110 A C 1.629 179.206 177.584 -0.012 0.000 1.153 110 A CA 0.877 52.905 52.037 -0.015 0.000 0.756 110 A CB -0.064 18.924 19.000 -0.019 0.000 0.813 110 A HN 0.305 nan 8.150 nan 0.000 0.471 111 G N -1.399 107.395 108.800 -0.010 0.000 2.140 111 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.211 111 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.211 111 G C -0.160 174.738 174.900 -0.005 0.000 1.013 111 G CA 0.164 45.260 45.100 -0.007 0.000 0.705 111 G HN 0.404 nan 8.290 nan 0.000 0.508 112 L N 0.252 121.473 121.223 -0.003 0.000 2.331 112 L HA 0.558 4.897 4.340 -0.001 0.000 0.275 112 L C -1.863 175.009 176.870 0.004 0.000 1.022 112 L CA -2.546 52.296 54.840 0.003 0.000 0.812 112 L CB 1.785 43.848 42.059 0.007 0.000 1.257 112 L HN -0.130 nan 8.230 nan 0.000 0.435 113 P HA 0.033 nan 4.420 nan 0.000 0.267 113 P C -0.666 176.638 177.300 0.007 0.000 1.200 113 P CA -0.267 62.838 63.100 0.008 0.000 0.772 113 P CB 0.505 32.212 31.700 0.012 0.000 0.855 114 A N 4.939 127.761 122.820 0.003 0.000 2.561 114 A HA 0.231 4.551 4.320 -0.001 0.000 0.234 114 A C -1.746 175.841 177.584 0.005 0.000 1.055 114 A CA -0.672 51.364 52.037 -0.001 0.000 0.756 114 A CB -1.322 17.675 19.000 -0.006 0.000 0.986 114 A HN 0.450 nan 8.150 nan 0.000 0.505 115 P HA 0.093 nan 4.420 nan 0.000 0.269 115 P C 0.972 178.277 177.300 0.008 0.000 1.215 115 P CA 0.193 63.301 63.100 0.013 0.000 0.780 115 P CB 0.689 32.394 31.700 0.008 0.000 0.898 116 V N -1.418 118.517 119.914 0.035 0.000 3.129 116 V HA 0.162 4.281 4.120 -0.001 0.000 0.259 116 V C 0.599 176.723 176.094 0.049 0.000 1.116 116 V CA 0.963 63.291 62.300 0.045 0.000 1.127 116 V CB -1.434 30.436 31.823 0.078 0.000 0.742 116 V HN 0.649 nan 8.190 nan 0.000 0.474 117 H N -1.179 117.833 119.070 -0.097 0.000 3.094 117 H HA 0.621 5.176 4.556 -0.001 0.000 0.335 117 H C -1.774 173.374 175.328 -0.301 0.000 1.254 117 H CA -0.614 55.275 56.048 -0.266 0.000 1.240 117 H CB 1.925 31.436 29.762 -0.417 0.000 1.936 117 H HN 0.237 nan 8.280 nan 0.000 0.536 118 L N 4.442 125.476 121.223 -0.316 0.000 2.319 118 L HA 0.499 4.838 4.340 -0.001 0.000 0.281 118 L C -1.784 174.893 176.870 -0.321 0.000 1.005 118 L CA -0.255 54.461 54.840 -0.206 0.000 0.828 118 L CB 0.219 42.211 42.059 -0.113 0.000 1.227 118 L HN 0.457 nan 8.230 nan 0.000 0.415 119 F N 4.991 124.992 119.950 0.085 0.000 2.334 119 F HA 0.662 5.188 4.527 -0.001 0.000 0.367 119 F C 0.729 176.362 175.800 -0.279 0.000 1.115 119 F CA -0.450 57.565 58.000 0.024 0.000 1.116 119 F CB 1.238 40.460 39.000 0.369 0.000 1.230 119 F HN 0.637 nan 8.300 nan 0.000 0.484 120 A N 2.714 125.329 122.820 -0.342 0.000 2.253 120 A HA 0.584 4.903 4.320 -0.001 0.000 0.316 120 A C -0.067 177.317 177.584 -0.334 0.000 1.327 120 A CA -0.441 51.223 52.037 -0.622 0.000 0.917 120 A CB 0.679 18.727 19.000 -1.587 0.000 1.162 120 A HN 0.571 nan 8.150 nan 0.000 0.535 121 S N 2.132 117.713 115.700 -0.197 0.000 2.472 121 S HA 0.575 5.044 4.470 -0.001 0.000 0.303 121 S C 0.892 175.523 174.600 0.051 0.000 1.099 121 S CA 0.467 58.762 58.200 0.158 0.000 1.077 121 S CB 0.834 64.176 63.200 0.236 0.000 1.031 121 S HN 2.419 nan 8.310 nan 0.000 0.487 122 G N 2.912 111.852 108.800 0.234 0.000 2.341 122 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.292 122 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.292 122 G C -0.140 174.712 174.900 -0.079 0.000 1.021 122 G CA 0.981 46.074 45.100 -0.012 0.000 0.905 122 G HN 0.881 nan 8.290 nan 0.000 0.508 123 R N -0.629 119.912 120.500 0.068 0.000 2.535 123 R HA 0.531 4.870 4.340 -0.001 0.000 0.274 123 R C 0.572 177.042 176.300 0.283 0.000 1.090 123 R CA -0.893 55.293 56.100 0.143 0.000 0.930 123 R CB 0.922 31.311 30.300 0.147 0.000 1.223 123 R HN 0.492 nan 8.270 nan 0.000 0.441 124 R N 3.075 123.638 120.500 0.104 0.000 2.738 124 R HA 0.577 4.916 4.340 -0.001 0.000 0.268 124 R C -0.294 175.822 176.300 -0.306 0.000 1.062 124 R CA -0.040 56.046 56.100 -0.023 0.000 1.158 124 R CB 0.406 30.633 30.300 -0.122 0.000 1.046 124 R HN 0.581 nan 8.270 nan 0.000 0.493 125 A N 2.793 125.186 122.820 -0.711 0.000 2.547 125 A HA 0.114 4.433 4.320 -0.001 0.000 0.233 125 A C -1.486 175.305 177.584 -1.321 0.000 1.067 125 A CA -1.126 49.941 52.037 -1.618 0.000 0.763 125 A CB -0.207 18.151 19.000 -1.069 0.000 1.007 125 A HN 0.712 nan 8.150 nan 0.000 0.506 126 P HA -0.160 nan 4.420 nan 0.000 0.218 126 P C 1.379 178.081 177.300 -0.997 0.000 1.146 126 P CA 1.971 64.408 63.100 -1.105 0.000 0.813 126 P CB 0.073 30.980 31.700 -1.322 0.000 0.778 127 S N -2.639 112.472 115.700 -0.982 0.000 2.603 127 S HA 0.103 4.573 4.470 -0.001 0.000 0.220 127 S C 0.924 175.210 174.600 -0.523 0.000 0.967 127 S CA 0.010 57.685 58.200 -0.876 0.000 0.920 127 S CB -0.375 62.646 63.200 -0.297 0.000 0.773 127 S HN -0.088 nan 8.310 nan 0.000 0.529 128 R N 1.317 121.419 120.500 -0.664 0.000 2.265 128 R HA 0.581 4.920 4.340 -0.001 0.000 0.319 128 R C -1.326 174.613 176.300 -0.602 0.000 1.006 128 R CA -0.445 55.398 56.100 -0.428 0.000 0.880 128 R CB 0.346 30.454 30.300 -0.320 0.000 1.077 128 R HN 0.379 nan 8.270 nan 0.000 0.454 129 Y N 0.645 120.902 120.300 -0.072 0.000 2.633 129 Y HA 0.576 5.125 4.550 -0.002 0.000 0.339 129 Y C 0.469 176.356 175.900 -0.021 0.000 1.045 129 Y CA -1.035 57.046 58.100 -0.033 0.000 1.098 129 Y CB 2.016 40.467 38.460 -0.015 0.000 1.296 129 Y HN 0.201 nan 8.280 nan 0.000 0.494 130 R N 0.322 120.922 120.500 0.166 0.000 2.628 130 R HA 0.225 4.565 4.340 -0.001 0.000 0.288 130 R C -1.716 174.632 176.300 0.080 0.000 0.980 130 R CA -0.888 55.265 56.100 0.088 0.000 0.891 130 R CB 1.765 32.095 30.300 0.050 0.000 1.188 130 R HN 0.586 nan 8.270 nan 0.000 0.450 131 D N 2.921 123.352 120.400 0.052 0.000 2.517 131 D HA 0.026 4.666 4.640 -0.001 0.000 0.220 131 D C -0.431 175.885 176.300 0.027 0.000 1.158 131 D CA 0.248 54.269 54.000 0.034 0.000 0.992 131 D CB 0.603 41.416 40.800 0.021 0.000 1.058 131 D HN 0.565 nan 8.370 nan 0.000 0.516 132 D N 0.599 121.017 120.400 0.030 0.000 2.538 132 D HA 0.013 4.653 4.640 -0.001 0.000 0.241 132 D C 0.263 176.574 176.300 0.020 0.000 1.297 132 D CA -0.246 53.768 54.000 0.022 0.000 0.804 132 D CB 0.206 41.020 40.800 0.022 0.000 1.122 132 D HN 0.046 nan 8.370 nan 0.000 0.519 133 D N -0.221 120.193 120.400 0.023 0.000 3.059 133 D HA -0.134 4.505 4.640 -0.001 0.000 0.220 133 D C -0.425 175.889 176.300 0.023 0.000 1.169 133 D CA 0.532 54.544 54.000 0.020 0.000 0.902 133 D CB -1.292 39.516 40.800 0.012 0.000 1.116 133 D HN 0.252 nan 8.370 nan 0.000 0.417 134 V N 1.381 121.313 119.914 0.030 0.000 2.387 134 V HA 0.125 4.245 4.120 -0.001 0.000 0.260 134 V C 1.651 177.776 176.094 0.052 0.000 1.054 134 V CA 0.401 62.721 62.300 0.032 0.000 0.967 134 V CB 1.090 32.931 31.823 0.031 0.000 1.036 134 V HN 0.075 nan 8.190 nan 0.000 0.481 135 R N 3.220 123.748 120.500 0.046 0.000 2.476 135 R HA 0.441 4.780 4.340 -0.001 0.000 0.276 135 R C 0.672 177.015 176.300 0.072 0.000 0.941 135 R CA 0.340 56.477 56.100 0.061 0.000 1.088 135 R CB 1.527 31.855 30.300 0.047 0.000 1.216 135 R HN 0.779 nan 8.270 nan 0.000 0.533 136 G N 0.262 109.098 108.800 0.060 0.000 2.427 136 G HA2 0.507 4.466 3.960 -0.001 0.000 0.306 136 G HA3 0.507 4.466 3.960 -0.001 0.000 0.306 136 G C -1.877 173.007 174.900 -0.026 0.000 1.280 136 G CA -0.321 44.820 45.100 0.067 0.000 0.837 136 G HN 0.101 nan 8.290 nan 0.000 0.482 137 A N 0.026 122.753 122.820 -0.155 0.000 2.305 137 A HA 0.784 5.104 4.320 -0.001 0.000 0.322 137 A C 0.753 178.204 177.584 -0.220 0.000 1.187 137 A CA 0.458 52.266 52.037 -0.382 0.000 0.825 137 A CB 0.747 19.058 19.000 -1.149 0.000 1.164 137 A HN 2.107 nan 8.150 nan 0.000 0.498 138 S N 1.522 117.123 115.700 -0.164 0.000 2.584 138 S HA 0.109 4.579 4.470 -0.001 0.000 0.270 138 S C 0.245 174.781 174.600 -0.107 0.000 1.346 138 S CA 0.032 58.172 58.200 -0.100 0.000 1.018 138 S CB 0.556 63.715 63.200 -0.068 0.000 0.899 138 S HN 0.601 nan 8.310 nan 0.000 0.542 139 D N 1.122 121.486 120.400 -0.061 0.000 2.144 139 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 139 D C 2.148 178.424 176.300 -0.041 0.000 0.984 139 D CA 1.595 55.569 54.000 -0.044 0.000 0.834 139 D CB -0.217 40.569 40.800 -0.022 0.000 0.955 139 D HN 0.880 nan 8.370 nan 0.000 0.465 140 E N 1.134 121.311 120.200 -0.039 0.000 2.107 140 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 140 E C 2.111 178.694 176.600 -0.029 0.000 0.982 140 E CA 0.611 56.995 56.400 -0.027 0.000 0.809 140 E CB -0.348 29.340 29.700 -0.020 0.000 0.756 140 E HN 0.244 nan 8.360 nan 0.000 0.459 141 R N 0.930 121.397 120.500 -0.055 0.000 2.062 141 R HA -0.043 4.296 4.340 -0.001 0.000 0.231 141 R C 2.797 179.073 176.300 -0.039 0.000 1.136 141 R CA 1.121 57.188 56.100 -0.054 0.000 0.948 141 R CB -0.416 29.815 30.300 -0.114 0.000 0.845 141 R HN 0.281 nan 8.270 nan 0.000 0.430 142 L N 0.795 121.953 121.223 -0.108 0.000 1.997 142 L HA -0.233 4.106 4.340 -0.001 0.000 0.216 142 L C 2.232 179.140 176.870 0.062 0.000 1.074 142 L CA 1.652 56.487 54.840 -0.009 0.000 0.763 142 L CB -0.238 41.803 42.059 -0.030 0.000 0.890 142 L HN 0.118 nan 8.230 nan 0.000 0.434 143 V N -0.185 119.738 119.914 0.016 0.000 2.358 143 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 143 V C 2.758 178.846 176.094 -0.010 0.000 1.047 143 V CA 1.583 63.887 62.300 0.007 0.000 1.035 143 V CB -1.073 30.748 31.823 -0.004 0.000 0.658 143 V HN 0.608 nan 8.190 nan 0.000 0.452 144 A N -0.061 122.755 122.820 -0.007 0.000 1.892 144 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 144 A C 2.174 179.713 177.584 -0.075 0.000 1.188 144 A CA 2.137 54.162 52.037 -0.020 0.000 0.631 144 A CB -0.503 18.504 19.000 0.012 0.000 0.822 144 A HN 0.645 nan 8.150 nan 0.000 0.447 145 E N -0.424 119.748 120.200 -0.046 0.000 2.152 145 E HA -0.066 4.283 4.350 -0.001 0.000 0.192 145 E C 1.948 178.341 176.600 -0.345 0.000 0.983 145 E CA 0.718 56.970 56.400 -0.247 0.000 0.818 145 E CB -0.226 29.551 29.700 0.127 0.000 0.758 145 E HN 0.630 nan 8.360 nan 0.000 0.467 146 L N 0.465 121.636 121.223 -0.087 0.000 2.005 146 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 146 L C 2.677 179.458 176.870 -0.149 0.000 1.072 146 L CA 0.948 55.740 54.840 -0.080 0.000 0.744 146 L CB -0.258 41.795 42.059 -0.011 0.000 0.895 146 L HN 0.025 nan 8.230 nan 0.000 0.433 147 R N 0.533 120.958 120.500 -0.126 0.000 2.096 147 R HA -0.186 4.153 4.340 -0.001 0.000 0.240 147 R C 2.281 178.482 176.300 -0.165 0.000 1.139 147 R CA 1.511 57.542 56.100 -0.115 0.000 0.952 147 R CB -0.235 30.017 30.300 -0.079 0.000 0.854 147 R HN 0.053 nan 8.270 nan 0.000 0.436 148 K N 0.245 120.483 120.400 -0.270 0.000 2.103 148 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 148 K C 1.956 178.353 176.600 -0.338 0.000 1.048 148 K CA 1.304 57.386 56.287 -0.341 0.000 0.930 148 K CB -0.288 31.859 32.500 -0.589 0.000 0.716 148 K HN 0.330 nan 8.250 nan 0.000 0.444 149 L N -0.126 120.856 121.223 -0.402 0.000 2.201 149 L HA -0.084 4.255 4.340 -0.001 0.000 0.212 149 L C 1.400 178.234 176.870 -0.059 0.000 1.105 149 L CA 0.703 55.396 54.840 -0.246 0.000 0.775 149 L CB -0.929 40.946 42.059 -0.307 0.000 0.913 149 L HN 0.342 nan 8.230 nan 0.000 0.440 150 G N -0.399 108.348 108.800 -0.088 0.000 2.601 150 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.261 150 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.261 150 G C 0.543 175.419 174.900 -0.041 0.000 1.289 150 G CA -0.113 44.954 45.100 -0.055 0.000 0.920 150 G HN 0.813 nan 8.290 nan 0.000 0.571 151 G N -1.788 106.984 108.800 -0.045 0.000 2.578 151 G HA2 0.002 3.962 3.960 -0.001 0.000 0.275 151 G HA3 0.002 3.962 3.960 -0.001 0.000 0.275 151 G C 1.508 176.374 174.900 -0.056 0.000 1.271 151 G CA 1.962 47.029 45.100 -0.056 0.000 0.941 151 G HN 2.378 nan 8.290 nan 0.000 0.564 152 S N -0.690 114.973 115.700 -0.061 0.000 2.383 152 S HA -0.130 4.340 4.470 -0.001 0.000 0.229 152 S C 1.894 176.470 174.600 -0.041 0.000 1.030 152 S CA 2.169 60.337 58.200 -0.055 0.000 1.002 152 S CB -0.483 62.683 63.200 -0.058 0.000 0.829 152 S HN 0.566 nan 8.310 nan 0.000 0.467 153 D N 1.408 121.787 120.400 -0.035 0.000 2.084 153 D HA -0.024 4.616 4.640 -0.001 0.000 0.194 153 D C 2.284 178.560 176.300 -0.041 0.000 0.990 153 D CA 1.411 55.389 54.000 -0.037 0.000 0.826 153 D CB -0.726 40.049 40.800 -0.042 0.000 0.971 153 D HN 0.497 nan 8.370 nan 0.000 0.453 154 A N 1.179 123.968 122.820 -0.051 0.000 1.972 154 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 154 A C 2.302 179.862 177.584 -0.041 0.000 1.169 154 A CA 2.090 54.096 52.037 -0.052 0.000 0.635 154 A CB -0.627 18.335 19.000 -0.063 0.000 0.810 154 A HN 0.238 nan 8.150 nan 0.000 0.446 155 A N -0.544 122.252 122.820 -0.040 0.000 2.024 155 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 155 A C 2.155 179.721 177.584 -0.030 0.000 1.164 155 A CA 1.686 53.701 52.037 -0.036 0.000 0.643 155 A CB -0.584 18.391 19.000 -0.041 0.000 0.806 155 A HN 0.548 nan 8.150 nan 0.000 0.451 156 M N -0.671 118.912 119.600 -0.028 0.000 2.267 156 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 156 M C 1.807 178.097 176.300 -0.017 0.000 1.063 156 M CA 1.268 56.554 55.300 -0.022 0.000 1.090 156 M CB -0.527 32.061 32.600 -0.021 0.000 1.392 156 M HN 0.417 nan 8.290 nan 0.000 0.422 157 L N -0.659 120.553 121.223 -0.019 0.000 2.201 157 L HA -0.104 4.235 4.340 -0.001 0.000 0.212 157 L C 2.339 179.200 176.870 -0.014 0.000 1.105 157 L CA 0.707 55.538 54.840 -0.015 0.000 0.775 157 L CB -0.635 41.413 42.059 -0.018 0.000 0.913 157 L HN 0.242 nan 8.230 nan 0.000 0.440 158 A N -1.681 121.129 122.820 -0.016 0.000 2.307 158 A HA -0.004 4.316 4.320 -0.001 0.000 0.218 158 A C 0.421 177.998 177.584 -0.012 0.000 1.228 158 A CA 0.183 52.212 52.037 -0.015 0.000 0.857 158 A CB -0.142 18.847 19.000 -0.017 0.000 0.897 158 A HN 0.219 nan 8.150 nan 0.000 0.495 159 D N -0.242 120.151 120.400 -0.012 0.000 2.441 159 D HA 0.237 4.876 4.640 -0.001 0.000 0.287 159 D C -1.921 174.375 176.300 -0.006 0.000 1.198 159 D CA -1.885 52.109 54.000 -0.010 0.000 0.894 159 D CB 1.224 42.016 40.800 -0.013 0.000 1.070 159 D HN 0.056 nan 8.370 nan 0.000 0.499 160 P HA -0.117 nan 4.420 nan 0.000 0.220 160 P C 0.966 178.268 177.300 0.003 0.000 1.148 160 P CA 0.798 63.898 63.100 0.000 0.000 0.803 160 P CB 0.856 32.556 31.700 0.001 0.000 0.782 161 E N -0.034 120.169 120.200 0.004 0.000 2.031 161 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 161 E C 1.966 178.572 176.600 0.010 0.000 0.994 161 E CA 0.806 57.212 56.400 0.010 0.000 0.800 161 E CB -1.247 28.460 29.700 0.012 0.000 0.752 161 E HN 0.125 nan 8.360 nan 0.000 0.447 162 L N 0.087 121.310 121.223 0.001 0.000 2.109 162 L HA -0.029 4.310 4.340 -0.001 0.000 0.207 162 L C 1.991 178.852 176.870 -0.014 0.000 1.086 162 L CA 1.253 56.086 54.840 -0.011 0.000 0.760 162 L CB -0.538 41.509 42.059 -0.020 0.000 0.910 162 L HN 0.182 nan 8.230 nan 0.000 0.437 163 L N 0.265 121.484 121.223 -0.007 0.000 2.042 163 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 163 L C 2.566 179.438 176.870 0.003 0.000 1.076 163 L CA 2.082 56.920 54.840 -0.003 0.000 0.749 163 L CB -1.150 40.909 42.059 -0.000 0.000 0.893 163 L HN 0.321 nan 8.230 nan 0.000 0.432 164 A N -0.924 121.900 122.820 0.007 0.000 1.940 164 A HA -0.271 4.048 4.320 -0.001 0.000 0.219 164 A C 2.275 179.868 177.584 0.016 0.000 1.176 164 A CA 2.273 54.319 52.037 0.014 0.000 0.631 164 A CB -0.591 18.419 19.000 0.017 0.000 0.814 164 A HN 0.555 nan 8.150 nan 0.000 0.446 165 M N -1.053 118.552 119.600 0.009 0.000 2.319 165 M HA -0.079 4.401 4.480 -0.001 0.000 0.265 165 M C 1.661 177.949 176.300 -0.020 0.000 1.068 165 M CA 1.123 56.423 55.300 0.001 0.000 1.118 165 M CB -0.039 32.544 32.600 -0.027 0.000 1.395 165 M HN 0.275 nan 8.290 nan 0.000 0.435 166 V N -0.632 119.270 119.914 -0.020 0.000 3.263 166 V HA -0.029 4.090 4.120 -0.001 0.000 0.248 166 V C 2.077 178.175 176.094 0.006 0.000 1.145 166 V CA 0.379 62.667 62.300 -0.020 0.000 1.107 166 V CB -0.202 31.603 31.823 -0.029 0.000 0.797 166 V HN 0.377 nan 8.190 nan 0.000 0.467 167 L N 0.534 121.767 121.223 0.017 0.000 2.021 167 L HA -0.178 4.161 4.340 -0.001 0.000 0.215 167 L C -0.032 176.863 176.870 0.042 0.000 1.074 167 L CA 2.270 57.131 54.840 0.035 0.000 0.760 167 L CB -1.648 40.429 42.059 0.030 0.000 0.889 167 L HN 0.355 nan 8.230 nan 0.000 0.433 168 P HA -0.199 nan 4.420 nan 0.000 0.216 168 P C 1.339 178.661 177.300 0.037 0.000 1.153 168 P CA 1.912 65.034 63.100 0.036 0.000 0.858 168 P CB -0.023 31.696 31.700 0.030 0.000 0.789 169 A N -0.863 121.972 122.820 0.025 0.000 1.872 169 A HA -0.133 4.186 4.320 -0.001 0.000 0.214 169 A C 2.208 179.801 177.584 0.015 0.000 1.187 169 A CA 1.264 53.309 52.037 0.013 0.000 0.614 169 A CB -1.542 17.456 19.000 -0.004 0.000 0.826 169 A HN 0.081 nan 8.150 nan 0.000 0.442 170 I N -0.639 119.949 120.570 0.031 0.000 2.163 170 I HA -0.302 3.867 4.170 -0.001 0.000 0.243 170 I C 2.781 179.001 176.117 0.171 0.000 1.085 170 I CA 1.472 62.802 61.300 0.051 0.000 1.347 170 I CB -0.394 37.663 38.000 0.095 0.000 1.044 170 I HN 0.294 nan 8.210 nan 0.000 0.408 171 R N 0.068 120.673 120.500 0.176 0.000 2.083 171 R HA -0.189 4.151 4.340 -0.001 0.000 0.237 171 R C 2.564 178.956 176.300 0.153 0.000 1.137 171 R CA 1.825 58.038 56.100 0.189 0.000 0.951 171 R CB -0.591 29.770 30.300 0.103 0.000 0.851 171 R HN 0.282 nan 8.270 nan 0.000 0.434 172 S N 0.641 116.393 115.700 0.087 0.000 2.368 172 S HA -0.154 4.316 4.470 -0.001 0.000 0.225 172 S C 1.285 175.913 174.600 0.047 0.000 1.030 172 S CA 1.643 59.880 58.200 0.061 0.000 0.999 172 S CB -0.178 63.044 63.200 0.037 0.000 0.844 172 S HN 0.230 nan 8.310 nan 0.000 0.459 173 D N -0.307 120.093 120.400 0.000 0.000 2.144 173 D HA -0.025 4.614 4.640 -0.001 0.000 0.200 173 D C 1.549 177.813 176.300 -0.060 0.000 0.978 173 D CA 0.943 54.892 54.000 -0.085 0.000 0.833 173 D CB -0.441 40.230 40.800 -0.214 0.000 0.961 173 D HN 0.486 nan 8.370 nan 0.000 0.470 174 Y N 1.244 121.551 120.300 0.011 0.000 2.224 174 Y HA -0.099 4.451 4.550 -0.000 0.000 0.289 174 Y C 2.436 178.362 175.900 0.043 0.000 1.146 174 Y CA 1.097 59.220 58.100 0.039 0.000 1.182 174 Y CB -0.075 38.416 38.460 0.052 0.000 0.983 174 Y HN -0.078 nan 8.280 nan 0.000 0.524 175 R N -0.623 119.994 120.500 0.196 0.000 2.092 175 R HA -0.107 4.232 4.340 -0.001 0.000 0.231 175 R C 2.492 178.860 176.300 0.114 0.000 1.119 175 R CA 0.982 57.161 56.100 0.132 0.000 0.970 175 R CB -0.593 29.766 30.300 0.098 0.000 0.864 175 R HN 0.306 nan 8.270 nan 0.000 0.440 176 A N 0.833 123.706 122.820 0.089 0.000 1.902 176 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 176 A C 2.344 179.999 177.584 0.119 0.000 1.181 176 A CA 1.347 53.434 52.037 0.084 0.000 0.623 176 A CB -0.542 18.479 19.000 0.035 0.000 0.818 176 A HN 0.114 nan 8.150 nan 0.000 0.443 177 V N 0.279 120.247 119.914 0.091 0.000 2.407 177 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 177 V C 2.409 178.613 176.094 0.183 0.000 1.055 177 V CA 2.130 64.490 62.300 0.100 0.000 1.049 177 V CB -0.561 31.301 31.823 0.065 0.000 0.662 177 V HN 0.547 nan 8.190 nan 0.000 0.455 178 E N -0.599 119.707 120.200 0.176 0.000 2.250 178 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 178 E C 2.188 178.895 176.600 0.178 0.000 0.986 178 E CA 0.987 57.493 56.400 0.177 0.000 0.849 178 E CB -0.294 29.489 29.700 0.139 0.000 0.797 178 E HN 0.535 nan 8.360 nan 0.000 0.482 179 T N 0.850 115.501 114.554 0.162 0.000 3.072 179 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 179 T C 0.537 175.339 174.700 0.170 0.000 1.127 179 T CA 0.108 62.288 62.100 0.133 0.000 1.107 179 T CB -0.394 68.537 68.868 0.104 0.000 0.910 179 T HN 0.144 nan 8.240 nan 0.000 0.513 180 Y N 3.543 123.911 120.300 0.114 0.000 2.620 180 Y HA 0.258 4.807 4.550 -0.002 0.000 0.330 180 Y C 0.044 176.075 175.900 0.218 0.000 1.186 180 Y CA -0.644 57.538 58.100 0.137 0.000 1.467 180 Y CB 0.332 38.863 38.460 0.119 0.000 1.262 180 Y HN -0.175 nan 8.280 nan 0.000 0.550 181 R N 6.182 126.329 120.500 -0.589 0.000 2.502 181 R HA 0.151 4.490 4.340 -0.001 0.000 0.300 181 R C -0.463 175.404 176.300 -0.723 0.000 0.984 181 R CA -0.792 55.028 56.100 -0.466 0.000 0.882 181 R CB 0.738 30.912 30.300 -0.210 0.000 1.180 181 R HN 0.911 nan 8.270 nan 0.000 0.444 182 H N 0.656 119.373 119.070 -0.588 0.000 2.679 182 H HA 0.205 4.761 4.556 -0.001 0.000 0.369 182 H C -0.621 174.700 175.328 -0.011 0.000 1.178 182 H CA -0.067 55.877 56.048 -0.174 0.000 1.419 182 H CB 0.987 30.801 29.762 0.087 0.000 1.458 182 H HN 0.223 nan 8.280 nan 0.000 0.605 183 E N 2.835 122.979 120.200 -0.093 0.000 2.105 183 E HA 0.259 4.608 4.350 -0.001 0.000 0.285 183 E C -2.319 174.171 176.600 -0.184 0.000 1.055 183 E CA -2.153 54.148 56.400 -0.165 0.000 0.843 183 E CB 0.583 30.277 29.700 -0.009 0.000 1.067 183 E HN 0.520 nan 8.360 nan 0.000 0.398 184 P HA 0.083 nan 4.420 nan 0.000 0.266 184 P C 0.495 177.808 177.300 0.022 0.000 1.195 184 P CA 0.561 63.593 63.100 -0.113 0.000 0.768 184 P CB 0.613 32.247 31.700 -0.111 0.000 0.838 185 G N 1.202 110.046 108.800 0.074 0.000 2.148 185 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.254 185 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.254 185 G C 0.180 175.107 174.900 0.045 0.000 0.981 185 G CA -0.366 44.752 45.100 0.029 0.000 0.670 185 G HN 0.520 nan 8.290 nan 0.000 0.528 186 R N -0.021 120.544 120.500 0.110 0.000 2.428 186 R HA 0.693 5.032 4.340 -0.001 0.000 0.294 186 R C 0.390 176.796 176.300 0.178 0.000 1.000 186 R CA -0.410 55.767 56.100 0.128 0.000 0.960 186 R CB 1.056 31.446 30.300 0.150 0.000 1.076 186 R HN 0.402 nan 8.270 nan 0.000 0.475 187 R N 0.593 121.169 120.500 0.127 0.000 2.621 187 R HA 0.290 4.629 4.340 -0.001 0.000 0.284 187 R C -0.091 176.278 176.300 0.115 0.000 0.998 187 R CA -0.877 55.319 56.100 0.160 0.000 0.895 187 R CB 2.117 32.466 30.300 0.082 0.000 1.195 187 R HN 0.468 nan 8.270 nan 0.000 0.450 188 V N -0.973 119.035 119.914 0.156 0.000 3.185 188 V HA 0.189 4.308 4.120 -0.001 0.000 0.305 188 V C 0.109 176.233 176.094 0.049 0.000 1.090 188 V CA 0.079 62.422 62.300 0.072 0.000 1.107 188 V CB 0.997 32.873 31.823 0.088 0.000 1.061 188 V HN 0.760 nan 8.190 nan 0.000 0.480 189 D N 0.136 120.543 120.400 0.011 0.000 2.407 189 D HA 0.152 4.792 4.640 -0.001 0.000 0.208 189 D C 0.839 177.121 176.300 -0.031 0.000 1.083 189 D CA 0.633 54.631 54.000 -0.004 0.000 0.844 189 D CB 0.489 41.284 40.800 -0.007 0.000 0.967 189 D HN 0.935 nan 8.370 nan 0.000 0.506 190 C N 1.023 120.294 119.300 -0.049 0.000 2.520 190 C HA 0.546 5.006 4.460 -0.001 0.000 0.376 190 C C -2.382 172.495 174.990 -0.189 0.000 1.268 190 C CA -1.873 57.078 59.018 -0.111 0.000 2.414 190 C CB 0.941 28.612 27.740 -0.115 0.000 2.521 190 C HN -0.076 nan 8.230 nan 0.000 0.618 191 P HA 0.247 nan 4.420 nan 0.000 0.266 191 P C -0.675 176.246 177.300 -0.631 0.000 1.195 191 P CA 0.211 63.023 63.100 -0.480 0.000 0.768 191 P CB 0.321 31.601 31.700 -0.700 0.000 0.838 192 V N 3.827 123.514 119.914 -0.378 0.000 2.448 192 V HA 0.368 4.488 4.120 -0.001 0.000 0.295 192 V C 0.137 176.087 176.094 -0.241 0.000 1.025 192 V CA -0.182 61.938 62.300 -0.301 0.000 0.859 192 V CB 1.851 33.614 31.823 -0.099 0.000 0.988 192 V HN 0.460 nan 8.190 nan 0.000 0.431 193 T N 4.425 118.840 114.554 -0.232 0.000 2.792 193 T HA 0.577 4.926 4.350 -0.001 0.000 0.280 193 T C -0.408 174.058 174.700 -0.391 0.000 0.990 193 T CA -0.362 61.620 62.100 -0.198 0.000 0.960 193 T CB 1.593 70.467 68.868 0.010 0.000 0.939 193 T HN 0.344 nan 8.240 nan 0.000 0.439 194 V N 4.405 124.052 119.914 -0.444 0.000 2.435 194 V HA 0.561 4.681 4.120 -0.001 0.000 0.290 194 V C -0.871 174.964 176.094 -0.432 0.000 1.030 194 V CA -0.831 61.205 62.300 -0.439 0.000 0.881 194 V CB 0.871 32.512 31.823 -0.303 0.000 0.983 194 V HN 0.751 nan 8.190 nan 0.000 0.445 195 F N 2.322 122.285 119.950 0.021 0.000 2.458 195 F HA 0.715 5.241 4.527 -0.002 0.000 0.336 195 F C 0.420 176.222 175.800 0.004 0.000 1.114 195 F CA -0.362 57.703 58.000 0.109 0.000 0.987 195 F CB 2.170 41.416 39.000 0.410 0.000 1.130 195 F HN 0.439 nan 8.300 nan 0.000 0.458 196 T N 1.503 115.927 114.554 -0.217 0.000 2.923 196 T HA 0.641 4.990 4.350 -0.001 0.000 0.311 196 T C -0.370 173.735 174.700 -0.991 0.000 1.183 196 T CA -0.669 61.154 62.100 -0.461 0.000 1.020 196 T CB 1.281 70.068 68.868 -0.134 0.000 1.165 196 T HN 0.851 nan 8.240 nan 0.000 0.482 197 G N 1.838 110.104 108.800 -0.889 0.000 2.390 197 G HA2 0.346 4.305 3.960 -0.001 0.000 0.270 197 G HA3 0.346 4.305 3.960 -0.001 0.000 0.270 197 G C 0.942 175.694 174.900 -0.245 0.000 1.211 197 G CA -0.283 44.512 45.100 -0.509 0.000 0.842 197 G HN 0.839 nan 8.290 nan 0.000 0.519 198 D N 0.342 120.590 120.400 -0.253 0.000 2.218 198 D HA -0.154 4.485 4.640 -0.001 0.000 0.204 198 D C 0.625 176.615 176.300 -0.517 0.000 0.976 198 D CA 1.285 55.059 54.000 -0.377 0.000 0.853 198 D CB -0.041 40.489 40.800 -0.449 0.000 0.939 198 D HN 0.424 nan 8.370 nan 0.000 0.481 199 H N -0.162 118.925 119.070 0.028 0.000 2.534 199 H HA 0.253 4.809 4.556 -0.001 0.000 0.250 199 H C -0.797 174.578 175.328 0.080 0.000 1.256 199 H CA -0.653 55.424 56.048 0.049 0.000 1.000 199 H CB -0.032 29.761 29.762 0.051 0.000 1.801 199 H HN 0.101 nan 8.280 nan 0.000 0.569 200 D N 2.547 123.030 120.400 0.138 0.000 2.359 200 D HA 0.113 4.752 4.640 -0.001 0.000 0.230 200 D C -1.421 174.943 176.300 0.107 0.000 1.118 200 D CA -2.250 51.848 54.000 0.163 0.000 0.844 200 D CB 2.070 42.991 40.800 0.201 0.000 1.059 200 D HN 0.102 nan 8.370 nan 0.000 0.493 201 P HA -0.095 nan 4.420 nan 0.000 0.220 201 P C 0.838 178.149 177.300 0.018 0.000 1.148 201 P CA 0.697 63.827 63.100 0.050 0.000 0.803 201 P CB 0.363 32.085 31.700 0.038 0.000 0.782 202 R N -0.442 120.054 120.500 -0.008 0.000 2.276 202 R HA 0.155 4.495 4.340 -0.001 0.000 0.203 202 R C 0.189 176.494 176.300 0.008 0.000 1.017 202 R CA 0.508 56.580 56.100 -0.046 0.000 1.010 202 R CB 0.033 30.209 30.300 -0.205 0.000 0.900 202 R HN 0.103 nan 8.270 nan 0.000 0.469 203 V N 1.613 121.555 119.914 0.047 0.000 2.488 203 V HA 0.139 4.258 4.120 -0.001 0.000 0.293 203 V C 0.018 176.129 176.094 0.029 0.000 1.027 203 V CA -0.974 61.355 62.300 0.048 0.000 0.862 203 V CB 1.666 33.542 31.823 0.088 0.000 1.008 203 V HN 0.211 nan 8.190 nan 0.000 0.428 204 S N 3.601 119.309 115.700 0.014 0.000 2.632 204 S HA 0.460 4.929 4.470 -0.001 0.000 0.267 204 S C 1.091 175.691 174.600 -0.000 0.000 1.276 204 S CA -0.399 57.804 58.200 0.005 0.000 0.998 204 S CB 1.798 64.999 63.200 0.002 0.000 0.953 204 S HN 0.361 nan 8.310 nan 0.000 0.547 205 V N 2.374 122.281 119.914 -0.011 0.000 2.407 205 V HA -0.034 4.085 4.120 -0.001 0.000 0.248 205 V C 2.734 178.828 176.094 0.001 0.000 1.055 205 V CA 2.283 64.575 62.300 -0.013 0.000 1.049 205 V CB -1.754 30.055 31.823 -0.025 0.000 0.662 205 V HN 1.055 nan 8.190 nan 0.000 0.455 206 G N -0.510 108.289 108.800 -0.002 0.000 2.418 206 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 206 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 206 G C 1.471 176.367 174.900 -0.008 0.000 1.158 206 G CA 0.853 45.950 45.100 -0.004 0.000 0.771 206 G HN 0.557 nan 8.290 nan 0.000 0.545 207 E N 0.364 120.556 120.200 -0.014 0.000 2.153 207 E HA -0.021 4.328 4.350 -0.001 0.000 0.194 207 E C 2.864 179.472 176.600 0.013 0.000 0.988 207 E CA 0.703 57.080 56.400 -0.037 0.000 0.811 207 E CB -0.116 29.560 29.700 -0.040 0.000 0.746 207 E HN 0.438 nan 8.360 nan 0.000 0.466 208 A N 1.203 124.070 122.820 0.078 0.000 1.897 208 A HA -0.128 4.192 4.320 -0.001 0.000 0.215 208 A C 2.068 179.778 177.584 0.210 0.000 1.181 208 A CA 1.105 53.256 52.037 0.189 0.000 0.620 208 A CB -0.301 18.749 19.000 0.084 0.000 0.821 208 A HN 0.044 nan 8.150 nan 0.000 0.443 209 R N -0.250 120.306 120.500 0.094 0.000 2.148 209 R HA -0.034 4.305 4.340 -0.001 0.000 0.227 209 R C 2.004 178.356 176.300 0.088 0.000 1.103 209 R CA 1.076 57.221 56.100 0.075 0.000 0.983 209 R CB -0.316 30.002 30.300 0.030 0.000 0.874 209 R HN 0.432 nan 8.270 nan 0.000 0.451 210 A N -0.343 122.505 122.820 0.048 0.000 2.178 210 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 210 A C 1.296 178.893 177.584 0.022 0.000 1.157 210 A CA 0.647 52.680 52.037 -0.007 0.000 0.689 210 A CB -0.783 18.164 19.000 -0.088 0.000 0.787 210 A HN 0.548 nan 8.150 nan 0.000 0.465 211 W N 1.089 122.379 121.300 -0.018 0.000 2.364 211 W HA -0.196 4.462 4.660 -0.002 0.000 0.281 211 W C 2.279 178.824 176.519 0.043 0.000 1.219 211 W CA 1.354 58.692 57.345 -0.012 0.000 1.220 211 W CB -0.046 29.360 29.460 -0.090 0.000 1.127 211 W HN 0.713 nan 8.180 nan 0.000 0.556 212 E N 0.570 120.892 120.200 0.204 0.000 2.267 212 E HA -0.244 4.106 4.350 -0.001 0.000 0.197 212 E C 1.114 177.752 176.600 0.063 0.000 0.998 212 E CA 1.536 58.002 56.400 0.109 0.000 0.830 212 E CB -0.633 29.102 29.700 0.057 0.000 0.751 212 E HN 0.417 nan 8.360 nan 0.000 0.491 213 E N -0.037 120.180 120.200 0.029 0.000 2.502 213 E HA -0.023 4.327 4.350 -0.001 0.000 0.194 213 E C 0.763 177.192 176.600 -0.285 0.000 1.062 213 E CA 0.232 56.558 56.400 -0.122 0.000 0.867 213 E CB 0.117 29.703 29.700 -0.190 0.000 0.888 213 E HN 0.472 nan 8.360 nan 0.000 0.510 214 H N -0.840 118.245 119.070 0.026 0.000 2.674 214 H HA 0.182 4.737 4.556 -0.002 0.000 0.274 214 H C 0.013 175.463 175.328 0.204 0.000 1.121 214 H CA 0.231 56.344 56.048 0.109 0.000 1.132 214 H CB 1.212 30.951 29.762 -0.037 0.000 1.606 214 H HN -0.059 nan 8.280 nan 0.000 0.558 215 T N 0.201 114.864 114.554 0.181 0.000 2.900 215 T HA 0.173 4.522 4.350 -0.001 0.000 0.303 215 T C 1.146 175.877 174.700 0.052 0.000 1.142 215 T CA -0.335 61.837 62.100 0.121 0.000 1.007 215 T CB 1.759 70.683 68.868 0.094 0.000 1.156 215 T HN 0.220 nan 8.240 nan 0.000 0.490 216 T N 0.397 114.969 114.554 0.030 0.000 3.081 216 T HA 0.361 4.710 4.350 -0.001 0.000 0.250 216 T C 1.097 175.795 174.700 -0.003 0.000 1.100 216 T CA 0.344 62.450 62.100 0.010 0.000 1.038 216 T CB -0.074 68.797 68.868 0.006 0.000 0.962 216 T HN 0.686 nan 8.240 nan 0.000 0.516 217 G N 2.276 111.068 108.800 -0.012 0.000 2.583 217 G HA2 0.610 4.570 3.960 -0.001 0.000 0.280 217 G HA3 0.610 4.570 3.960 -0.001 0.000 0.280 217 G C -2.617 172.261 174.900 -0.037 0.000 1.376 217 G CA -1.703 43.377 45.100 -0.034 0.000 1.043 217 G HN 0.207 nan 8.290 nan 0.000 0.538 218 P HA 0.416 nan 4.420 nan 0.000 0.275 218 P C -0.904 176.359 177.300 -0.061 0.000 1.227 218 P CA 0.000 63.073 63.100 -0.045 0.000 0.781 218 P CB 1.458 33.135 31.700 -0.038 0.000 0.906 219 A N 1.952 124.752 122.820 -0.032 0.000 2.330 219 A HA 0.482 4.801 4.320 -0.001 0.000 0.313 219 A C -0.854 176.713 177.584 -0.029 0.000 1.124 219 A CA -0.374 51.646 52.037 -0.029 0.000 0.774 219 A CB 0.671 19.680 19.000 0.015 0.000 1.198 219 A HN 0.456 nan 8.150 nan 0.000 0.465 220 D N 2.692 123.062 120.400 -0.051 0.000 2.462 220 D HA 0.417 5.056 4.640 -0.001 0.000 0.245 220 D C -1.249 174.993 176.300 -0.097 0.000 1.122 220 D CA -0.207 53.763 54.000 -0.049 0.000 0.864 220 D CB 1.183 41.969 40.800 -0.023 0.000 1.098 220 D HN 0.361 nan 8.370 nan 0.000 0.541 221 L N 4.337 125.519 121.223 -0.069 0.000 2.276 221 L HA 0.533 4.872 4.340 -0.001 0.000 0.286 221 L C -0.809 176.012 176.870 -0.080 0.000 1.061 221 L CA -0.118 54.670 54.840 -0.086 0.000 0.807 221 L CB 0.573 42.609 42.059 -0.038 0.000 1.177 221 L HN 0.206 nan 8.230 nan 0.000 0.429 222 R N 5.070 125.503 120.500 -0.112 0.000 2.337 222 R HA 0.478 4.817 4.340 -0.001 0.000 0.319 222 R C -1.343 174.947 176.300 -0.016 0.000 0.954 222 R CA -0.693 55.392 56.100 -0.025 0.000 0.840 222 R CB 1.458 31.792 30.300 0.056 0.000 1.164 222 R HN 0.474 nan 8.270 nan 0.000 0.472 223 V N 5.581 125.468 119.914 -0.044 0.000 2.383 223 V HA 0.446 4.566 4.120 -0.001 0.000 0.275 223 V C 0.389 176.421 176.094 -0.103 0.000 1.036 223 V CA -0.571 61.660 62.300 -0.115 0.000 0.889 223 V CB 1.359 33.116 31.823 -0.109 0.000 0.985 223 V HN 0.500 nan 8.190 nan 0.000 0.459 224 L N 6.389 127.492 121.223 -0.200 0.000 2.333 224 L HA 0.572 4.912 4.340 -0.001 0.000 0.269 224 L C -2.529 174.283 176.870 -0.096 0.000 1.010 224 L CA -2.171 52.613 54.840 -0.094 0.000 0.818 224 L CB 2.485 44.559 42.059 0.025 0.000 1.306 224 L HN 0.382 nan 8.230 nan 0.000 0.430 225 P HA 0.264 nan 4.420 nan 0.000 0.263 225 P C -0.096 177.280 177.300 0.125 0.000 1.195 225 P CA 0.309 63.438 63.100 0.049 0.000 0.762 225 P CB 0.647 32.392 31.700 0.074 0.000 0.799 226 G N 1.482 110.371 108.800 0.148 0.000 2.359 226 G HA2 0.388 4.347 3.960 -0.001 0.000 0.303 226 G HA3 0.388 4.347 3.960 -0.001 0.000 0.303 226 G C -0.376 174.677 174.900 0.254 0.000 1.293 226 G CA -0.350 44.891 45.100 0.234 0.000 0.964 226 G HN 0.651 nan 8.290 nan 0.000 0.531 227 G N -1.946 107.031 108.800 0.296 0.000 2.773 227 G HA2 0.449 4.409 3.960 -0.001 0.000 0.186 227 G HA3 0.449 4.409 3.960 -0.001 0.000 0.186 227 G C 0.867 176.003 174.900 0.393 0.000 1.411 227 G CA 0.877 46.159 45.100 0.304 0.000 1.054 227 G HN 1.118 nan 8.290 nan 0.000 0.579 228 H N -1.093 118.118 119.070 0.236 0.000 2.489 228 H HA 0.058 4.613 4.556 -0.001 0.000 0.293 228 H C 0.722 176.000 175.328 -0.082 0.000 1.066 228 H CA 1.037 57.159 56.048 0.122 0.000 1.305 228 H CB -0.116 29.678 29.762 0.053 0.000 1.386 228 H HN 0.193 nan 8.280 nan 0.000 0.551 229 F N 0.145 120.166 119.950 0.118 0.000 2.908 229 F HA 0.119 4.645 4.527 -0.001 0.000 0.328 229 F C 0.667 176.373 175.800 -0.157 0.000 1.211 229 F CA -0.624 57.285 58.000 -0.152 0.000 1.291 229 F CB -0.405 38.490 39.000 -0.174 0.000 0.962 229 F HN 0.118 nan 8.300 nan 0.000 0.505 230 F N 0.011 120.009 119.950 0.079 0.000 2.236 230 F HA -0.248 4.278 4.527 -0.001 0.000 0.302 230 F C 1.906 177.723 175.800 0.029 0.000 1.073 230 F CA 1.434 59.474 58.000 0.067 0.000 1.336 230 F CB -1.233 37.807 39.000 0.067 0.000 1.040 230 F HN 0.181 nan 8.300 nan 0.000 0.507 231 L N -0.670 119.935 121.223 -1.031 0.000 2.265 231 L HA -0.038 4.301 4.340 -0.001 0.000 0.215 231 L C 1.929 178.636 176.870 -0.272 0.000 1.117 231 L CA 0.998 55.411 54.840 -0.712 0.000 0.782 231 L CB -1.123 40.456 42.059 -0.800 0.000 0.914 231 L HN 0.140 nan 8.230 nan 0.000 0.441 232 V N 1.071 120.897 119.914 -0.146 0.000 2.244 232 V HA -0.271 3.848 4.120 -0.001 0.000 0.244 232 V C 2.330 178.391 176.094 -0.054 0.000 1.042 232 V CA 2.306 64.572 62.300 -0.057 0.000 1.006 232 V CB -0.729 31.108 31.823 0.024 0.000 0.641 232 V HN 0.495 nan 8.190 nan 0.000 0.446 233 D N -0.793 119.602 120.400 -0.008 0.000 2.224 233 D HA -0.113 4.526 4.640 -0.001 0.000 0.205 233 D C 1.861 178.168 176.300 0.013 0.000 0.965 233 D CA 0.710 54.718 54.000 0.014 0.000 0.852 233 D CB 0.042 40.875 40.800 0.055 0.000 0.947 233 D HN 0.323 nan 8.370 nan 0.000 0.494 234 Q N -0.379 119.436 119.800 0.024 0.000 2.201 234 Q HA 0.346 4.686 4.340 -0.001 0.000 0.217 234 Q C 1.323 177.296 176.000 -0.044 0.000 0.860 234 Q CA 0.022 55.849 55.803 0.041 0.000 0.984 234 Q CB 0.837 29.683 28.738 0.179 0.000 1.095 234 Q HN 0.274 nan 8.270 nan 0.000 0.477 235 A N 1.076 123.834 122.820 -0.103 0.000 1.908 235 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 235 A C 2.223 179.714 177.584 -0.156 0.000 1.181 235 A CA 1.923 53.854 52.037 -0.175 0.000 0.627 235 A CB -0.411 18.474 19.000 -0.193 0.000 0.818 235 A HN 0.404 nan 8.150 nan 0.000 0.445 236 A N 0.316 123.075 122.820 -0.102 0.000 1.851 236 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 236 A C 0.494 178.038 177.584 -0.066 0.000 1.195 236 A CA 1.861 53.849 52.037 -0.082 0.000 0.622 236 A CB -1.712 17.255 19.000 -0.054 0.000 0.831 236 A HN 0.511 nan 8.150 nan 0.000 0.444 237 P HA -0.156 nan 4.420 nan 0.000 0.218 237 P C 1.656 178.951 177.300 -0.008 0.000 1.149 237 P CA 1.399 64.499 63.100 0.001 0.000 0.817 237 P CB -0.258 31.465 31.700 0.039 0.000 0.785 238 M N -0.981 118.557 119.600 -0.103 0.000 2.086 238 M HA -0.111 4.368 4.480 -0.001 0.000 0.261 238 M C 2.374 178.533 176.300 -0.235 0.000 1.067 238 M CA 1.777 56.907 55.300 -0.284 0.000 1.116 238 M CB -0.756 31.503 32.600 -0.568 0.000 1.348 238 M HN -0.169 nan 8.290 nan 0.000 0.407 239 I N 0.053 120.486 120.570 -0.228 0.000 2.286 239 I HA -0.255 3.915 4.170 -0.001 0.000 0.248 239 I C 2.694 178.734 176.117 -0.128 0.000 1.115 239 I CA 1.123 62.295 61.300 -0.214 0.000 1.392 239 I CB -0.565 37.313 38.000 -0.204 0.000 1.065 239 I HN 0.261 nan 8.210 nan 0.000 0.418 240 A N 0.396 123.171 122.820 -0.075 0.000 1.883 240 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 240 A C 2.402 179.987 177.584 0.002 0.000 1.186 240 A CA 2.594 54.612 52.037 -0.031 0.000 0.624 240 A CB -1.152 17.842 19.000 -0.010 0.000 0.822 240 A HN 0.378 nan 8.150 nan 0.000 0.444 241 T N 0.097 114.679 114.554 0.048 0.000 2.708 241 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 241 T C 1.967 176.722 174.700 0.092 0.000 1.037 241 T CA 1.908 64.086 62.100 0.130 0.000 1.146 241 T CB -0.332 68.721 68.868 0.308 0.000 0.865 241 T HN 0.455 nan 8.240 nan 0.000 0.435 242 M N 1.335 120.918 119.600 -0.028 0.000 2.117 242 M HA -0.104 4.376 4.480 -0.001 0.000 0.262 242 M C 2.762 178.996 176.300 -0.109 0.000 1.065 242 M CA 1.759 56.919 55.300 -0.233 0.000 1.114 242 M CB -0.839 31.418 32.600 -0.573 0.000 1.361 242 M HN 0.430 nan 8.290 nan 0.000 0.408 243 T N -1.714 112.786 114.554 -0.090 0.000 2.746 243 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 243 T C 1.610 176.304 174.700 -0.010 0.000 1.039 243 T CA 1.587 63.654 62.100 -0.056 0.000 1.142 243 T CB -0.480 68.352 68.868 -0.061 0.000 0.866 243 T HN 0.514 nan 8.240 nan 0.000 0.444 244 E N 1.040 121.244 120.200 0.008 0.000 2.051 244 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 244 E C 2.217 178.846 176.600 0.048 0.000 0.991 244 E CA 0.990 57.408 56.400 0.029 0.000 0.799 244 E CB -0.016 29.707 29.700 0.038 0.000 0.748 244 E HN 0.300 nan 8.360 nan 0.000 0.449 245 K N 0.282 120.720 120.400 0.064 0.000 2.103 245 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 245 K C 2.119 178.760 176.600 0.068 0.000 1.048 245 K CA 0.914 57.238 56.287 0.062 0.000 0.930 245 K CB -0.221 32.264 32.500 -0.024 0.000 0.716 245 K HN 0.326 nan 8.250 nan 0.000 0.444 246 L N 0.111 121.378 121.223 0.073 0.000 2.591 246 L HA 0.094 4.434 4.340 -0.001 0.000 0.228 246 L C 1.729 178.630 176.870 0.052 0.000 1.133 246 L CA -0.021 54.867 54.840 0.080 0.000 0.880 246 L CB -0.050 42.059 42.059 0.084 0.000 1.033 246 L HN -0.018 nan 8.230 nan 0.000 0.450 247 A N -0.291 122.553 122.820 0.041 0.000 2.308 247 A HA 0.513 4.832 4.320 -0.001 0.000 0.217 247 A C 0.951 178.556 177.584 0.034 0.000 1.216 247 A CA 0.520 52.575 52.037 0.029 0.000 0.864 247 A CB -0.065 18.946 19.000 0.018 0.000 0.902 247 A HN 0.336 nan 8.150 nan 0.000 0.499 248 G N -0.497 108.331 108.800 0.047 0.000 2.788 248 G HA2 0.564 4.523 3.960 -0.001 0.000 0.293 248 G HA3 0.564 4.523 3.960 -0.001 0.000 0.293 248 G C -2.796 172.139 174.900 0.058 0.000 1.392 248 G CA -0.811 44.317 45.100 0.046 0.000 0.810 248 G HN 0.073 nan 8.290 nan 0.000 0.508 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.129 63.100 0.049 0.000 0.800 249 P CB 0.000 31.720 31.700 0.033 0.000 0.726