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 2hhl_1_C DATA FIRST_RESID 3 DATA SEQUENCE LRQVIPIPSP PAKYLLPEVT VLDYGKKCVV IDLDETLVHS SFKPISNADF DATA SEQUENCE IVPVEIDGTI HQVYVLKRPH VDEFLQRMGQ LFECVLFTAS LAKYADPVAD DATA SEQUENCE LLDRWGVFRA RLFRESCVFH RGNYVKDLSR LGRELSKVII VDNSPASYIF DATA SEQUENCE HPENAVPVQS WFDDMTDTEL LDLIPFFEGL SRED 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.873 176.870 0.004 0.000 1.165 3 L CA 0.000 54.842 54.840 0.004 0.000 0.813 3 L CB 0.000 42.062 42.059 0.004 0.000 0.961 4 R N 0.304 120.807 120.500 0.004 0.000 2.152 4 R HA -0.080 4.056 4.340 -0.341 0.000 0.232 4 R C 1.383 177.685 176.300 0.004 0.000 1.117 4 R CA 1.957 58.059 56.100 0.005 0.000 0.981 4 R CB 0.020 30.323 30.300 0.004 0.000 0.870 4 R HN 0.646 nan 8.270 nan 0.000 0.451 5 Q N -0.997 118.805 119.800 0.004 0.000 2.360 5 Q HA 0.057 4.193 4.340 -0.341 0.000 0.202 5 Q C 1.224 177.226 176.000 0.004 0.000 0.915 5 Q CA 0.363 56.168 55.803 0.004 0.000 0.943 5 Q CB 0.731 29.471 28.738 0.003 0.000 1.064 5 Q HN 0.139 nan 8.270 nan 0.000 0.511 6 V N 0.460 120.376 119.914 0.004 0.000 2.690 6 V HA 0.153 4.068 4.120 -0.341 0.000 0.240 6 V C 0.932 177.029 176.094 0.005 0.000 1.078 6 V CA 0.576 62.879 62.300 0.004 0.000 1.102 6 V CB 0.432 32.258 31.823 0.004 0.000 0.800 6 V HN 0.246 nan 8.190 nan 0.000 0.479 7 I N 2.628 123.201 120.570 0.005 0.000 2.464 7 I HA 0.342 4.307 4.170 -0.341 0.000 0.277 7 I C -2.776 173.345 176.117 0.007 0.000 1.040 7 I CA -1.796 59.508 61.300 0.006 0.000 1.153 7 I CB 1.758 39.762 38.000 0.007 0.000 1.274 7 I HN 0.133 nan 8.210 nan 0.000 0.469 8 P HA 0.264 nan 4.420 nan 0.000 0.276 8 P C -0.663 176.642 177.300 0.008 0.000 1.253 8 P CA -0.046 63.058 63.100 0.007 0.000 0.766 8 P CB 0.535 32.239 31.700 0.007 0.000 0.845 9 I N 2.131 122.706 120.570 0.008 0.000 2.499 9 I HA 0.603 4.569 4.170 -0.341 0.000 0.288 9 I C -2.818 173.304 176.117 0.010 0.000 1.048 9 I CA -3.047 58.259 61.300 0.010 0.000 1.062 9 I CB 2.512 40.518 38.000 0.011 0.000 1.238 9 I HN 0.054 nan 8.210 nan 0.000 0.426 10 P HA 0.251 nan 4.420 nan 0.000 0.276 10 P C -0.004 177.302 177.300 0.011 0.000 1.264 10 P CA -0.172 62.935 63.100 0.011 0.000 0.769 10 P CB 1.478 33.185 31.700 0.013 0.000 0.840 11 S N 2.586 118.291 115.700 0.008 0.000 2.556 11 S HA 0.158 4.423 4.470 -0.341 0.000 0.216 11 S C -1.491 173.111 174.600 0.004 0.000 0.970 11 S CA -0.454 57.750 58.200 0.006 0.000 0.912 11 S CB -0.576 62.626 63.200 0.004 0.000 0.790 11 S HN 0.386 nan 8.310 nan 0.000 0.504 12 P HA 0.449 nan 4.420 nan 0.000 0.202 12 P C -2.827 174.476 177.300 0.004 0.000 1.869 12 P CA -1.254 61.847 63.100 0.003 0.000 1.017 12 P CB 0.025 31.728 31.700 0.004 0.000 1.848 13 P HA 0.389 nan 4.420 nan 0.000 0.275 13 P C -0.036 177.258 177.300 -0.010 0.000 1.227 13 P CA -0.385 62.717 63.100 0.004 0.000 0.781 13 P CB 0.818 32.523 31.700 0.009 0.000 0.906 14 A N 2.329 125.145 122.820 -0.007 0.000 2.366 14 A HA 0.107 4.223 4.320 -0.341 0.000 0.249 14 A C 1.549 179.095 177.584 -0.063 0.000 1.084 14 A CA -0.268 51.758 52.037 -0.019 0.000 0.794 14 A CB 0.149 19.155 19.000 0.009 0.000 1.034 14 A HN 0.671 nan 8.150 nan 0.000 0.491 15 K N -0.648 119.667 120.400 -0.141 0.000 2.097 15 K HA -0.111 4.004 4.320 -0.341 0.000 0.206 15 K C -0.629 175.731 176.600 -0.401 0.000 1.049 15 K CA 1.347 57.423 56.287 -0.350 0.000 0.933 15 K CB -0.174 31.992 32.500 -0.557 0.000 0.717 15 K HN 0.663 nan 8.250 nan 0.000 0.442 16 Y N -0.910 119.395 120.300 0.008 0.000 2.570 16 Y HA 0.201 4.545 4.550 -0.343 0.000 0.345 16 Y C 0.934 176.824 175.900 -0.017 0.000 1.014 16 Y CA -0.980 57.121 58.100 0.002 0.000 1.063 16 Y CB 1.261 39.719 38.460 -0.003 0.000 1.272 16 Y HN -0.251 nan 8.280 nan 0.000 0.477 17 L N 0.621 121.943 121.223 0.165 0.000 2.141 17 L HA -0.041 4.095 4.340 -0.341 0.000 0.209 17 L C 0.127 176.974 176.870 -0.040 0.000 1.094 17 L CA 1.164 56.009 54.840 0.009 0.000 0.763 17 L CB -0.198 41.812 42.059 -0.081 0.000 0.908 17 L HN 0.373 nan 8.230 nan 0.000 0.437 18 L N -0.114 121.103 121.223 -0.010 0.000 2.360 18 L HA 0.351 4.487 4.340 -0.341 0.000 0.271 18 L C -1.821 175.060 176.870 0.019 0.000 1.057 18 L CA -2.095 52.724 54.840 -0.034 0.000 0.803 18 L CB 0.726 42.749 42.059 -0.060 0.000 1.207 18 L HN -0.139 nan 8.230 nan 0.000 0.445 19 P HA 0.013 nan 4.420 nan 0.000 0.272 19 P C -0.490 176.828 177.300 0.031 0.000 1.254 19 P CA -0.450 62.667 63.100 0.028 0.000 0.795 19 P CB 0.507 32.216 31.700 0.016 0.000 1.022 20 E N -0.076 120.151 120.200 0.045 0.000 2.442 20 E HA 0.016 4.162 4.350 -0.341 0.000 0.262 20 E C -0.142 176.480 176.600 0.037 0.000 1.004 20 E CA -0.113 56.315 56.400 0.047 0.000 0.928 20 E CB 0.674 30.411 29.700 0.062 0.000 0.937 20 E HN 0.148 nan 8.360 nan 0.000 0.446 21 V N 4.218 124.151 119.914 0.032 0.000 2.928 21 V HA -0.070 3.846 4.120 -0.341 0.000 0.307 21 V C 0.745 176.885 176.094 0.078 0.000 1.105 21 V CA 0.789 63.113 62.300 0.042 0.000 1.223 21 V CB 0.683 32.519 31.823 0.022 0.000 0.930 21 V HN 0.897 nan 8.190 nan 0.000 0.499 22 T N 3.518 118.110 114.554 0.064 0.000 2.754 22 T HA 0.215 4.361 4.350 -0.341 0.000 0.286 22 T C 1.136 175.890 174.700 0.091 0.000 0.997 22 T CA 0.089 62.227 62.100 0.063 0.000 0.982 22 T CB 1.186 70.077 68.868 0.039 0.000 1.027 22 T HN 0.469 nan 8.240 nan 0.000 0.529 23 V N 1.170 121.116 119.914 0.053 0.000 2.343 23 V HA -0.115 3.800 4.120 -0.341 0.000 0.247 23 V C 2.676 178.797 176.094 0.045 0.000 1.051 23 V CA 1.655 63.971 62.300 0.027 0.000 1.036 23 V CB -1.018 30.792 31.823 -0.021 0.000 0.654 23 V HN 0.761 nan 8.190 nan 0.000 0.451 24 L N -0.251 120.993 121.223 0.035 0.000 2.093 24 L HA -0.144 3.992 4.340 -0.341 0.000 0.208 24 L C 1.967 178.865 176.870 0.048 0.000 1.085 24 L CA 1.410 56.267 54.840 0.029 0.000 0.755 24 L CB -0.500 41.566 42.059 0.012 0.000 0.904 24 L HN 0.368 nan 8.230 nan 0.000 0.435 25 D N -1.580 118.858 120.400 0.064 0.000 2.350 25 D HA -0.053 4.383 4.640 -0.341 0.000 0.213 25 D C 0.419 176.779 176.300 0.100 0.000 1.031 25 D CA -0.005 54.033 54.000 0.063 0.000 0.861 25 D CB -0.085 40.741 40.800 0.043 0.000 0.926 25 D HN 0.160 nan 8.370 nan 0.000 0.520 26 Y N 1.364 121.661 120.300 -0.004 0.000 2.805 26 Y HA 0.134 4.481 4.550 -0.339 0.000 0.331 26 Y C 1.691 177.591 175.900 -0.001 0.000 1.241 26 Y CA 1.405 59.503 58.100 -0.003 0.000 1.546 26 Y CB 0.334 38.791 38.460 -0.004 0.000 1.248 26 Y HN 0.238 nan 8.280 nan 0.000 0.559 27 G N 3.869 112.519 108.800 -0.250 0.000 2.253 27 G HA2 -0.311 3.445 3.960 -0.341 0.000 0.251 27 G HA3 -0.311 3.445 3.960 -0.341 0.000 0.251 27 G C 0.385 175.260 174.900 -0.042 0.000 0.998 27 G CA 0.210 45.215 45.100 -0.158 0.000 0.621 27 G HN 0.609 nan 8.290 nan 0.000 0.524 28 K N 0.702 121.104 120.400 0.002 0.000 2.319 28 K HA 0.370 4.486 4.320 -0.341 0.000 0.265 28 K C 0.588 177.226 176.600 0.063 0.000 1.000 28 K CA -0.289 56.031 56.287 0.055 0.000 0.943 28 K CB 0.418 32.959 32.500 0.068 0.000 0.950 28 K HN 0.079 nan 8.250 nan 0.000 0.485 29 K N 1.144 121.634 120.400 0.150 0.000 2.489 29 K HA -0.050 4.066 4.320 -0.341 0.000 0.278 29 K C -0.516 176.121 176.600 0.063 0.000 1.000 29 K CA 0.086 56.431 56.287 0.097 0.000 1.012 29 K CB 0.370 32.945 32.500 0.124 0.000 0.903 29 K HN 0.553 nan 8.250 nan 0.000 0.485 30 C N 5.293 124.583 119.300 -0.017 0.000 2.303 30 C HA 0.465 4.720 4.460 -0.341 0.000 0.341 30 C C -0.602 174.349 174.990 -0.065 0.000 1.244 30 C CA -0.700 58.304 59.018 -0.023 0.000 1.765 30 C CB -0.829 26.889 27.740 -0.037 0.000 2.379 30 C HN 0.457 nan 8.230 nan 0.000 0.530 31 V N 8.125 127.996 119.914 -0.072 0.000 2.328 31 V HA 0.295 4.210 4.120 -0.341 0.000 0.278 31 V C 0.181 176.273 176.094 -0.003 0.000 1.021 31 V CA -0.377 61.851 62.300 -0.120 0.000 0.838 31 V CB 1.129 32.738 31.823 -0.357 0.000 0.999 31 V HN 0.718 nan 8.190 nan 0.000 0.447 32 V N 7.055 126.988 119.914 0.031 0.000 2.461 32 V HA 0.446 4.361 4.120 -0.341 0.000 0.275 32 V C 0.026 176.182 176.094 0.103 0.000 1.047 32 V CA -0.078 62.280 62.300 0.097 0.000 0.955 32 V CB 1.287 33.195 31.823 0.143 0.000 0.988 32 V HN 0.671 nan 8.190 nan 0.000 0.471 33 I N 3.545 124.192 120.570 0.128 0.000 2.466 33 I HA 0.352 4.317 4.170 -0.341 0.000 0.289 33 I C -0.325 175.856 176.117 0.107 0.000 1.026 33 I CA -0.617 60.783 61.300 0.168 0.000 1.078 33 I CB 2.049 40.241 38.000 0.320 0.000 1.249 33 I HN 0.529 nan 8.210 nan 0.000 0.429 34 D N 3.489 123.956 120.400 0.112 0.000 2.357 34 D HA 0.154 4.590 4.640 -0.341 0.000 0.242 34 D C 0.327 176.693 176.300 0.110 0.000 1.153 34 D CA -0.052 54.002 54.000 0.091 0.000 0.918 34 D CB 1.358 42.211 40.800 0.089 0.000 1.181 34 D HN 0.385 nan 8.370 nan 0.000 0.435 35 L N 1.409 122.698 121.223 0.110 0.000 2.327 35 L HA 0.277 4.413 4.340 -0.341 0.000 0.192 35 L C -0.088 176.889 176.870 0.178 0.000 1.158 35 L CA 0.873 55.802 54.840 0.149 0.000 0.813 35 L CB -0.283 41.867 42.059 0.152 0.000 1.021 35 L HN 0.410 nan 8.230 nan 0.000 0.481 36 D N 1.393 121.904 120.400 0.184 0.000 2.371 36 D HA 0.129 4.565 4.640 -0.341 0.000 0.256 36 D C 0.114 176.484 176.300 0.116 0.000 1.193 36 D CA 0.346 54.454 54.000 0.181 0.000 0.881 36 D CB 1.187 42.087 40.800 0.167 0.000 1.143 36 D HN 0.263 nan 8.370 nan 0.000 0.473 37 E N 0.141 120.410 120.200 0.114 0.000 3.801 37 E HA -0.193 3.952 4.350 -0.341 0.000 0.319 37 E C 0.693 177.319 176.600 0.044 0.000 0.784 37 E CA 1.470 57.854 56.400 -0.026 0.000 1.183 37 E CB -1.424 28.123 29.700 -0.255 0.000 1.601 37 E HN 0.467 nan 8.360 nan 0.000 0.441 38 T N -1.499 113.111 114.554 0.094 0.000 3.151 38 T HA 0.287 4.432 4.350 -0.341 0.000 0.239 38 T C 1.597 176.319 174.700 0.037 0.000 0.979 38 T CA 0.777 62.916 62.100 0.065 0.000 1.194 38 T CB 0.181 69.098 68.868 0.083 0.000 0.982 38 T HN 0.101 nan 8.240 nan 0.000 0.428 39 L N 1.308 122.590 121.223 0.097 0.000 2.470 39 L HA 0.416 4.552 4.340 -0.341 0.000 0.219 39 L C 0.424 177.349 176.870 0.091 0.000 1.071 39 L CA -0.138 54.750 54.840 0.080 0.000 0.850 39 L CB 0.436 42.616 42.059 0.202 0.000 1.040 39 L HN 0.164 nan 8.230 nan 0.000 0.475 40 V N -4.467 115.579 119.914 0.220 0.000 3.159 40 V HA 0.531 4.446 4.120 -0.341 0.000 0.308 40 V C -1.420 174.959 176.094 0.475 0.000 1.190 40 V CA -0.686 61.814 62.300 0.333 0.000 1.037 40 V CB 2.348 34.362 31.823 0.319 0.000 1.060 40 V HN 0.087 nan 8.190 nan 0.000 0.437 41 H N 0.839 120.168 119.070 0.432 0.000 2.667 41 H HA 0.761 5.109 4.556 -0.345 0.000 0.353 41 H C -1.207 174.254 175.328 0.222 0.000 1.072 41 H CA -0.183 56.009 56.048 0.240 0.000 1.214 41 H CB 2.325 32.129 29.762 0.069 0.000 1.600 41 H HN 0.909 nan 8.280 nan 0.000 0.527 42 S N 2.171 117.572 115.700 -0.498 0.000 2.677 42 S HA 0.574 4.839 4.470 -0.341 0.000 0.304 42 S C -0.876 173.427 174.600 -0.496 0.000 1.108 42 S CA -0.745 57.280 58.200 -0.292 0.000 0.944 42 S CB 2.101 65.293 63.200 -0.013 0.000 1.127 42 S HN 0.610 nan 8.310 nan 0.000 0.511 43 S N -0.486 115.114 115.700 -0.167 0.000 2.543 43 S HA 0.501 4.767 4.470 -0.341 0.000 0.274 43 S C -0.694 174.009 174.600 0.172 0.000 1.149 43 S CA -0.514 57.640 58.200 -0.078 0.000 0.866 43 S CB 0.383 63.594 63.200 0.017 0.000 1.111 43 S HN 0.472 nan 8.310 nan 0.000 0.457 44 F N 2.036 122.054 119.950 0.113 0.000 2.502 44 F HA 0.275 4.602 4.527 -0.335 0.000 0.298 44 F C 1.468 177.394 175.800 0.210 0.000 1.111 44 F CA 0.592 58.711 58.000 0.198 0.000 1.445 44 F CB -0.157 38.923 39.000 0.135 0.000 1.081 44 F HN 0.433 nan 8.300 nan 0.000 0.558 45 K N 1.970 122.515 120.400 0.242 0.000 2.297 45 K HA 0.178 4.293 4.320 -0.341 0.000 0.286 45 K C -2.555 173.846 176.600 -0.331 0.000 1.053 45 K CA -1.868 54.428 56.287 0.014 0.000 0.940 45 K CB 0.656 33.164 32.500 0.013 0.000 1.019 45 K HN -0.173 nan 8.250 nan 0.000 0.475 46 P HA -0.078 nan 4.420 nan 0.000 0.261 46 P C -0.912 176.028 177.300 -0.601 0.000 1.173 46 P CA 0.568 62.905 63.100 -1.272 0.000 0.760 46 P CB 0.279 31.581 31.700 -0.664 0.000 0.783 47 I N 1.793 122.080 120.570 -0.472 0.000 2.330 47 I HA 0.147 4.113 4.170 -0.341 0.000 0.289 47 I C 1.531 177.627 176.117 -0.035 0.000 1.001 47 I CA -0.123 61.116 61.300 -0.102 0.000 1.193 47 I CB 1.412 39.445 38.000 0.055 0.000 1.345 47 I HN 0.280 nan 8.210 nan 0.000 0.461 48 S N 4.201 119.885 115.700 -0.027 0.000 2.423 48 S HA -0.120 4.145 4.470 -0.341 0.000 0.231 48 S C 1.554 176.185 174.600 0.052 0.000 1.014 48 S CA 1.593 59.802 58.200 0.015 0.000 0.965 48 S CB -0.165 63.037 63.200 0.004 0.000 0.785 48 S HN 0.831 nan 8.310 nan 0.000 0.495 49 N N 1.427 120.157 118.700 0.051 0.000 2.268 49 N HA 0.226 4.761 4.740 -0.341 0.000 0.204 49 N C 0.204 175.754 175.510 0.067 0.000 1.124 49 N CA 0.360 53.444 53.050 0.056 0.000 0.838 49 N CB -0.570 37.947 38.487 0.051 0.000 0.994 49 N HN 0.285 nan 8.380 nan 0.000 0.489 50 A N 0.897 123.781 122.820 0.107 0.000 2.587 50 A HA -0.042 4.074 4.320 -0.341 0.000 0.235 50 A C 0.842 178.441 177.584 0.025 0.000 1.044 50 A CA 0.161 52.270 52.037 0.122 0.000 0.754 50 A CB 0.273 19.434 19.000 0.268 0.000 0.968 50 A HN 0.250 nan 8.150 nan 0.000 0.509 51 D N 0.772 121.103 120.400 -0.115 0.000 2.123 51 D HA 0.044 4.479 4.640 -0.341 0.000 0.200 51 D C -0.137 175.937 176.300 -0.376 0.000 0.976 51 D CA 1.488 55.271 54.000 -0.362 0.000 0.831 51 D CB 0.001 40.369 40.800 -0.720 0.000 0.974 51 D HN 0.523 nan 8.370 nan 0.000 0.469 52 F N -0.228 119.781 119.950 0.099 0.000 2.593 52 F HA 0.523 4.843 4.527 -0.344 0.000 0.320 52 F C -0.042 175.785 175.800 0.046 0.000 1.060 52 F CA -1.178 56.858 58.000 0.060 0.000 0.940 52 F CB 1.505 40.531 39.000 0.042 0.000 1.268 52 F HN -0.345 nan 8.300 nan 0.000 0.475 53 I N 2.309 122.997 120.570 0.196 0.000 2.478 53 I HA 0.522 4.487 4.170 -0.341 0.000 0.287 53 I C -1.325 174.795 176.117 0.006 0.000 1.042 53 I CA -0.806 60.495 61.300 0.001 0.000 1.067 53 I CB 2.005 39.927 38.000 -0.130 0.000 1.233 53 I HN 0.203 nan 8.210 nan 0.000 0.431 54 V N 7.599 127.516 119.914 0.005 0.000 2.444 54 V HA 0.436 4.351 4.120 -0.341 0.000 0.294 54 V C -2.254 173.856 176.094 0.027 0.000 1.022 54 V CA -1.723 60.592 62.300 0.025 0.000 0.850 54 V CB 1.967 33.826 31.823 0.061 0.000 0.992 54 V HN 0.537 nan 8.190 nan 0.000 0.426 55 P HA 0.320 nan 4.420 nan 0.000 0.281 55 P C -0.975 176.364 177.300 0.065 0.000 1.252 55 P CA -0.122 62.995 63.100 0.028 0.000 0.778 55 P CB 1.634 33.335 31.700 0.002 0.000 0.895 56 V N 3.481 123.464 119.914 0.116 0.000 2.531 56 V HA 0.285 4.200 4.120 -0.341 0.000 0.301 56 V C 0.348 176.520 176.094 0.131 0.000 1.034 56 V CA -0.728 61.650 62.300 0.130 0.000 0.865 56 V CB 1.783 33.723 31.823 0.196 0.000 0.995 56 V HN 0.531 nan 8.190 nan 0.000 0.424 57 E N 4.310 124.561 120.200 0.086 0.000 2.194 57 E HA 0.549 4.695 4.350 -0.341 0.000 0.284 57 E C -1.248 175.399 176.600 0.078 0.000 1.035 57 E CA -0.327 56.122 56.400 0.082 0.000 0.836 57 E CB 0.904 30.628 29.700 0.041 0.000 1.070 57 E HN 0.605 nan 8.360 nan 0.000 0.401 58 I N 4.144 124.777 120.570 0.104 0.000 2.439 58 I HA 0.100 4.066 4.170 -0.341 0.000 0.285 58 I C -0.306 175.854 176.117 0.073 0.000 1.021 58 I CA -0.541 60.799 61.300 0.067 0.000 1.091 58 I CB 1.679 39.689 38.000 0.017 0.000 1.242 58 I HN 0.650 nan 8.210 nan 0.000 0.439 59 D N 5.310 125.736 120.400 0.044 0.000 2.737 59 D HA -0.221 4.215 4.640 -0.341 0.000 0.233 59 D C 1.111 177.431 176.300 0.033 0.000 1.155 59 D CA 1.704 55.725 54.000 0.035 0.000 0.667 59 D CB -0.698 40.123 40.800 0.036 0.000 1.060 59 D HN 1.119 nan 8.370 nan 0.000 0.427 60 G N -1.870 106.949 108.800 0.032 0.000 2.199 60 G HA2 -0.277 3.479 3.960 -0.341 0.000 0.254 60 G HA3 -0.277 3.479 3.960 -0.341 0.000 0.254 60 G C 0.482 175.393 174.900 0.018 0.000 0.982 60 G CA 0.520 45.633 45.100 0.020 0.000 0.632 60 G HN 0.783 nan 8.290 nan 0.000 0.529 61 T N 1.677 116.253 114.554 0.036 0.000 2.767 61 T HA 0.613 4.759 4.350 -0.341 0.000 0.288 61 T C 0.617 175.346 174.700 0.048 0.000 0.963 61 T CA -0.300 61.804 62.100 0.007 0.000 1.019 61 T CB 1.576 70.445 68.868 0.002 0.000 0.923 61 T HN 0.315 nan 8.240 nan 0.000 0.468 62 I N 4.432 124.984 120.570 -0.030 0.000 2.416 62 I HA 0.216 4.181 4.170 -0.341 0.000 0.288 62 I C 0.592 176.637 176.117 -0.119 0.000 1.051 62 I CA -0.418 60.880 61.300 -0.003 0.000 1.375 62 I CB 0.400 38.386 38.000 -0.022 0.000 1.407 62 I HN 0.517 nan 8.210 nan 0.000 0.516 63 H N 5.852 124.851 119.070 -0.117 0.000 2.495 63 H HA 0.281 4.634 4.556 -0.338 0.000 0.348 63 H C -0.611 174.671 175.328 -0.078 0.000 1.113 63 H CA -1.053 54.864 56.048 -0.218 0.000 1.195 63 H CB 1.785 31.185 29.762 -0.602 0.000 1.521 63 H HN 0.458 nan 8.280 nan 0.000 0.509 64 Q N 2.195 122.011 119.800 0.027 0.000 2.311 64 Q HA 0.114 4.250 4.340 -0.341 0.000 0.272 64 Q C -0.235 175.823 176.000 0.096 0.000 1.012 64 Q CA -0.002 55.777 55.803 -0.040 0.000 0.891 64 Q CB 1.428 30.049 28.738 -0.195 0.000 1.201 64 Q HN 0.330 nan 8.270 nan 0.000 0.391 65 V N 4.774 124.718 119.914 0.049 0.000 2.384 65 V HA 0.255 4.170 4.120 -0.341 0.000 0.287 65 V C -0.782 175.307 176.094 -0.009 0.000 1.020 65 V CA -0.727 61.683 62.300 0.183 0.000 0.850 65 V CB 0.578 32.564 31.823 0.273 0.000 0.987 65 V HN 0.568 nan 8.190 nan 0.000 0.436 66 Y N 3.495 123.905 120.300 0.183 0.000 2.326 66 Y HA 0.575 4.920 4.550 -0.343 0.000 0.337 66 Y C 0.169 176.148 175.900 0.130 0.000 1.023 66 Y CA -0.692 57.495 58.100 0.145 0.000 1.143 66 Y CB 1.604 40.132 38.460 0.113 0.000 1.183 66 Y HN 0.363 nan 8.280 nan 0.000 0.485 67 V N 5.591 125.666 119.914 0.268 0.000 2.444 67 V HA 0.293 4.208 4.120 -0.341 0.000 0.294 67 V C -0.726 175.450 176.094 0.137 0.000 1.022 67 V CA -0.801 61.643 62.300 0.239 0.000 0.850 67 V CB 1.552 33.596 31.823 0.367 0.000 0.992 67 V HN 0.472 nan 8.190 nan 0.000 0.426 68 L N 5.484 126.828 121.223 0.200 0.000 2.282 68 L HA 0.507 4.642 4.340 -0.341 0.000 0.288 68 L C 0.263 177.291 176.870 0.262 0.000 1.033 68 L CA -0.206 54.769 54.840 0.225 0.000 0.807 68 L CB 1.320 43.594 42.059 0.359 0.000 1.209 68 L HN 0.550 nan 8.230 nan 0.000 0.423 69 K N 4.290 124.710 120.400 0.034 0.000 2.368 69 K HA 0.228 4.343 4.320 -0.341 0.000 0.282 69 K C 0.014 176.419 176.600 -0.325 0.000 1.035 69 K CA -0.311 55.940 56.287 -0.061 0.000 0.973 69 K CB 0.541 32.974 32.500 -0.113 0.000 0.957 69 K HN 0.454 nan 8.250 nan 0.000 0.474 70 R N 3.673 123.755 120.500 -0.698 0.000 2.623 70 R HA 0.038 4.174 4.340 -0.341 0.000 0.271 70 R C -2.224 173.644 176.300 -0.721 0.000 1.043 70 R CA -1.228 53.986 56.100 -1.477 0.000 1.083 70 R CB 0.244 29.825 30.300 -1.198 0.000 0.974 70 R HN 0.308 nan 8.270 nan 0.000 0.436 71 P HA -0.065 nan 4.420 nan 0.000 0.266 71 P C -0.886 176.261 177.300 -0.256 0.000 1.193 71 P CA 0.571 63.444 63.100 -0.380 0.000 0.770 71 P CB 0.350 31.896 31.700 -0.256 0.000 0.836 72 H N -1.445 117.564 119.070 -0.100 0.000 3.415 72 H HA -0.149 4.201 4.556 -0.343 0.000 0.213 72 H C 1.268 176.594 175.328 -0.003 0.000 1.091 72 H CA 0.718 56.738 56.048 -0.046 0.000 1.182 72 H CB -1.908 27.829 29.762 -0.041 0.000 1.160 72 H HN 0.257 nan 8.280 nan 0.000 0.319 73 V N 1.104 121.038 119.914 0.034 0.000 2.407 73 V HA -0.221 3.695 4.120 -0.341 0.000 0.248 73 V C 1.924 178.119 176.094 0.169 0.000 1.055 73 V CA 2.731 65.103 62.300 0.119 0.000 1.049 73 V CB -0.018 31.851 31.823 0.076 0.000 0.662 73 V HN 0.306 nan 8.190 nan 0.000 0.455 74 D N -0.440 120.024 120.400 0.108 0.000 2.097 74 D HA -0.188 4.248 4.640 -0.341 0.000 0.197 74 D C 2.101 178.237 176.300 -0.274 0.000 0.984 74 D CA 1.741 55.736 54.000 -0.007 0.000 0.826 74 D CB -0.257 40.613 40.800 0.117 0.000 0.973 74 D HN 0.666 nan 8.370 nan 0.000 0.460 75 E N -0.373 119.763 120.200 -0.107 0.000 2.051 75 E HA -0.194 3.951 4.350 -0.341 0.000 0.192 75 E C 2.051 178.603 176.600 -0.080 0.000 0.991 75 E CA 0.588 56.920 56.400 -0.113 0.000 0.799 75 E CB -0.199 29.513 29.700 0.020 0.000 0.748 75 E HN 0.187 nan 8.360 nan 0.000 0.449 76 F N 1.357 121.252 119.950 -0.091 0.000 2.069 76 F HA -0.224 4.096 4.527 -0.345 0.000 0.298 76 F C 1.944 177.676 175.800 -0.113 0.000 1.113 76 F CA 1.630 59.595 58.000 -0.058 0.000 1.214 76 F CB -0.364 38.636 39.000 0.000 0.000 0.978 76 F HN 0.006 nan 8.300 nan 0.000 0.474 77 L N -0.136 120.950 121.223 -0.228 0.000 2.083 77 L HA -0.232 3.903 4.340 -0.341 0.000 0.209 77 L C 2.572 179.185 176.870 -0.429 0.000 1.083 77 L CA 1.488 56.120 54.840 -0.347 0.000 0.752 77 L CB -0.830 41.181 42.059 -0.080 0.000 0.899 77 L HN 0.288 nan 8.230 nan 0.000 0.433 78 Q N -0.587 118.883 119.800 -0.550 0.000 2.050 78 Q HA -0.247 3.889 4.340 -0.341 0.000 0.202 78 Q C 2.312 178.083 176.000 -0.381 0.000 0.980 78 Q CA 1.376 56.831 55.803 -0.580 0.000 0.840 78 Q CB -0.119 28.137 28.738 -0.804 0.000 0.898 78 Q HN 0.224 nan 8.270 nan 0.000 0.424 79 R N 0.612 120.909 120.500 -0.339 0.000 2.070 79 R HA -0.100 4.035 4.340 -0.341 0.000 0.233 79 R C 2.146 178.260 176.300 -0.310 0.000 1.137 79 R CA 1.624 57.561 56.100 -0.272 0.000 0.945 79 R CB -0.318 29.870 30.300 -0.187 0.000 0.845 79 R HN 0.200 nan 8.270 nan 0.000 0.430 80 M N -0.697 118.669 119.600 -0.390 0.000 2.106 80 M HA -0.064 4.211 4.480 -0.341 0.000 0.259 80 M C 2.220 178.383 176.300 -0.228 0.000 1.068 80 M CA 2.019 57.126 55.300 -0.321 0.000 1.100 80 M CB -1.537 30.721 32.600 -0.570 0.000 1.351 80 M HN 0.413 nan 8.290 nan 0.000 0.404 81 G N -0.390 108.257 108.800 -0.256 0.000 2.432 81 G HA2 -0.210 3.546 3.960 -0.341 0.000 0.219 81 G HA3 -0.210 3.546 3.960 -0.341 0.000 0.219 81 G C 1.507 176.305 174.900 -0.169 0.000 1.135 81 G CA 0.375 45.366 45.100 -0.182 0.000 0.767 81 G HN 0.566 nan 8.290 nan 0.000 0.550 82 Q N -0.704 118.966 119.800 -0.217 0.000 2.311 82 Q HA 0.228 4.363 4.340 -0.341 0.000 0.203 82 Q C 2.274 178.102 176.000 -0.286 0.000 0.954 82 Q CA 0.433 56.109 55.803 -0.211 0.000 0.885 82 Q CB 0.067 28.682 28.738 -0.205 0.000 0.963 82 Q HN 0.445 nan 8.270 nan 0.000 0.471 83 L N -1.449 119.498 121.223 -0.460 0.000 2.500 83 L HA 0.214 4.349 4.340 -0.341 0.000 0.219 83 L C -0.002 176.358 176.870 -0.850 0.000 1.057 83 L CA 0.080 54.439 54.840 -0.802 0.000 0.854 83 L CB 0.479 41.716 42.059 -1.370 0.000 1.078 83 L HN 0.029 nan 8.230 nan 0.000 0.480 84 F N -1.338 118.542 119.950 -0.116 0.000 2.654 84 F HA 0.325 4.652 4.527 -0.333 0.000 0.334 84 F C 0.329 176.082 175.800 -0.078 0.000 1.078 84 F CA -1.283 56.659 58.000 -0.096 0.000 0.986 84 F CB 0.763 39.689 39.000 -0.124 0.000 1.362 84 F HN -0.286 nan 8.300 nan 0.000 0.498 85 E N 1.332 121.634 120.200 0.170 0.000 1.893 85 E HA 0.308 4.454 4.350 -0.341 0.000 0.269 85 E C -1.297 175.355 176.600 0.087 0.000 1.129 85 E CA -0.258 56.194 56.400 0.085 0.000 0.904 85 E CB 0.195 29.924 29.700 0.049 0.000 1.077 85 E HN 0.584 nan 8.360 nan 0.000 0.407 86 C N 3.473 122.830 119.300 0.095 0.000 2.463 86 C HA 0.467 4.722 4.460 -0.341 0.000 0.380 86 C C 0.125 175.243 174.990 0.213 0.000 1.264 86 C CA -0.778 58.324 59.018 0.139 0.000 2.161 86 C CB 0.434 28.246 27.740 0.121 0.000 2.515 86 C HN 0.459 nan 8.230 nan 0.000 0.565 87 V N 4.121 124.150 119.914 0.193 0.000 2.638 87 V HA 0.354 4.269 4.120 -0.341 0.000 0.306 87 V C -0.359 175.702 176.094 -0.054 0.000 1.052 87 V CA -0.504 61.843 62.300 0.078 0.000 0.885 87 V CB 1.684 33.500 31.823 -0.012 0.000 0.999 87 V HN 0.696 nan 8.190 nan 0.000 0.424 88 L N 5.481 126.444 121.223 -0.434 0.000 2.319 88 L HA 0.492 4.627 4.340 -0.341 0.000 0.280 88 L C -0.890 175.797 176.870 -0.304 0.000 1.099 88 L CA 0.566 54.986 54.840 -0.701 0.000 0.828 88 L CB 0.117 41.408 42.059 -1.280 0.000 1.150 88 L HN 0.629 nan 8.230 nan 0.000 0.442 89 F N 4.597 124.376 119.950 -0.285 0.000 2.612 89 F HA 0.405 4.787 4.527 -0.241 0.000 0.332 89 F C -0.477 175.260 175.800 -0.105 0.000 1.167 89 F CA -0.609 57.273 58.000 -0.197 0.000 0.970 89 F CB 1.549 40.482 39.000 -0.112 0.000 1.234 89 F HN 0.506 nan 8.300 nan 0.000 0.453 90 T N 3.177 117.910 114.554 0.299 0.000 2.906 90 T HA 0.580 4.725 4.350 -0.341 0.000 0.295 90 T C 0.336 175.153 174.700 0.195 0.000 1.061 90 T CA 0.091 62.298 62.100 0.180 0.000 1.000 90 T CB 1.877 70.853 68.868 0.180 0.000 1.103 90 T HN 0.662 nan 8.240 nan 0.000 0.486 91 A N 2.582 125.461 122.820 0.098 0.000 2.251 91 A HA 0.408 4.524 4.320 -0.341 0.000 0.209 91 A C 1.184 178.755 177.584 -0.021 0.000 1.187 91 A CA -0.021 52.025 52.037 0.015 0.000 0.823 91 A CB -0.255 18.755 19.000 0.017 0.000 0.846 91 A HN 0.674 nan 8.150 nan 0.000 0.486 92 S N -0.023 115.735 115.700 0.097 0.000 2.584 92 S HA 0.403 4.669 4.470 -0.341 0.000 0.270 92 S C 0.225 174.903 174.600 0.129 0.000 1.346 92 S CA -0.340 57.934 58.200 0.124 0.000 1.018 92 S CB 0.461 63.837 63.200 0.292 0.000 0.899 92 S HN 0.412 nan 8.310 nan 0.000 0.542 93 L N 2.033 123.297 121.223 0.068 0.000 2.439 93 L HA 0.202 4.338 4.340 -0.341 0.000 0.269 93 L C 1.566 178.371 176.870 -0.109 0.000 1.179 93 L CA -0.466 54.371 54.840 -0.006 0.000 0.828 93 L CB 0.319 42.364 42.059 -0.023 0.000 1.106 93 L HN 0.875 nan 8.230 nan 0.000 0.467 94 A N 3.174 125.753 122.820 -0.403 0.000 2.019 94 A HA -0.185 3.930 4.320 -0.341 0.000 0.219 94 A C 2.096 179.388 177.584 -0.488 0.000 1.164 94 A CA 1.752 53.208 52.037 -0.968 0.000 0.644 94 A CB -0.467 17.848 19.000 -1.141 0.000 0.805 94 A HN 0.925 nan 8.150 nan 0.000 0.449 95 K N -1.788 118.472 120.400 -0.233 0.000 2.211 95 K HA -0.165 3.950 4.320 -0.341 0.000 0.203 95 K C 1.876 178.452 176.600 -0.040 0.000 1.050 95 K CA 1.644 57.859 56.287 -0.119 0.000 0.945 95 K CB -0.451 32.018 32.500 -0.051 0.000 0.732 95 K HN 0.555 nan 8.250 nan 0.000 0.451 96 Y N 1.070 121.297 120.300 -0.121 0.000 2.266 96 Y HA 0.257 4.598 4.550 -0.347 0.000 0.294 96 Y C 2.436 178.298 175.900 -0.064 0.000 1.127 96 Y CA 0.833 58.893 58.100 -0.066 0.000 1.140 96 Y CB -0.387 38.050 38.460 -0.038 0.000 1.071 96 Y HN 0.036 nan 8.280 nan 0.000 0.525 97 A N 0.141 122.725 122.820 -0.393 0.000 1.930 97 A HA -0.155 3.960 4.320 -0.341 0.000 0.217 97 A C 1.858 179.312 177.584 -0.217 0.000 1.175 97 A CA 1.992 53.811 52.037 -0.363 0.000 0.627 97 A CB -0.925 18.172 19.000 0.161 0.000 0.815 97 A HN 0.569 nan 8.150 nan 0.000 0.443 98 D N -0.463 119.755 120.400 -0.303 0.000 2.097 98 D HA -0.070 4.365 4.640 -0.341 0.000 0.197 98 D C -0.523 175.691 176.300 -0.143 0.000 0.984 98 D CA 1.363 55.269 54.000 -0.156 0.000 0.826 98 D CB -0.861 39.777 40.800 -0.271 0.000 0.973 98 D HN 0.283 nan 8.370 nan 0.000 0.460 99 P HA -0.107 nan 4.420 nan 0.000 0.216 99 P C 1.807 178.958 177.300 -0.249 0.000 1.150 99 P CA 0.787 63.774 63.100 -0.188 0.000 0.837 99 P CB 0.035 31.641 31.700 -0.157 0.000 0.786 100 V N 0.893 120.621 119.914 -0.309 0.000 2.261 100 V HA -0.252 3.664 4.120 -0.341 0.000 0.246 100 V C 2.744 178.707 176.094 -0.217 0.000 1.047 100 V CA 2.330 64.450 62.300 -0.300 0.000 1.015 100 V CB -1.816 29.790 31.823 -0.363 0.000 0.642 100 V HN 0.108 nan 8.190 nan 0.000 0.446 101 A N -0.119 122.641 122.820 -0.100 0.000 1.948 101 A HA -0.301 3.814 4.320 -0.341 0.000 0.220 101 A C 1.960 179.528 177.584 -0.026 0.000 1.177 101 A CA 2.220 54.278 52.037 0.035 0.000 0.636 101 A CB -0.703 18.354 19.000 0.093 0.000 0.815 101 A HN 0.558 nan 8.150 nan 0.000 0.449 102 D N -0.129 120.204 120.400 -0.111 0.000 2.117 102 D HA -0.112 4.324 4.640 -0.341 0.000 0.197 102 D C 1.883 178.028 176.300 -0.259 0.000 0.987 102 D CA 1.147 55.056 54.000 -0.152 0.000 0.829 102 D CB -0.262 40.450 40.800 -0.147 0.000 0.961 102 D HN 0.495 nan 8.370 nan 0.000 0.460 103 L N -0.299 120.673 121.223 -0.419 0.000 2.131 103 L HA -0.063 4.073 4.340 -0.341 0.000 0.206 103 L C 2.208 178.760 176.870 -0.531 0.000 1.087 103 L CA 0.223 54.657 54.840 -0.678 0.000 0.767 103 L CB -0.130 41.065 42.059 -1.440 0.000 0.917 103 L HN 0.055 nan 8.230 nan 0.000 0.441 104 L N -0.173 120.855 121.223 -0.325 0.000 2.068 104 L HA -0.018 4.117 4.340 -0.341 0.000 0.204 104 L C 0.768 177.609 176.870 -0.049 0.000 1.076 104 L CA 1.526 56.387 54.840 0.035 0.000 0.753 104 L CB -0.285 41.901 42.059 0.212 0.000 0.910 104 L HN 0.124 nan 8.230 nan 0.000 0.439 105 D N -0.514 119.820 120.400 -0.110 0.000 2.456 105 D HA 0.172 4.607 4.640 -0.341 0.000 0.219 105 D C 0.650 176.663 176.300 -0.477 0.000 1.126 105 D CA -0.005 53.877 54.000 -0.197 0.000 0.890 105 D CB 0.459 41.234 40.800 -0.040 0.000 1.025 105 D HN 0.143 nan 8.370 nan 0.000 0.511 106 R N 2.839 122.648 120.500 -1.152 0.000 2.397 106 R HA 0.174 4.310 4.340 -0.341 0.000 0.241 106 R C 0.230 175.906 176.300 -1.040 0.000 0.914 106 R CA -0.070 55.311 56.100 -1.199 0.000 1.071 106 R CB 0.791 30.169 30.300 -1.537 0.000 1.116 106 R HN 0.548 nan 8.270 nan 0.000 0.524 107 W N 0.086 121.337 121.300 -0.082 0.000 2.467 107 W HA 0.316 4.770 4.660 -0.345 0.000 0.369 107 W C 0.511 176.971 176.519 -0.098 0.000 0.938 107 W CA -0.322 56.970 57.345 -0.087 0.000 1.845 107 W CB 0.546 29.945 29.460 -0.101 0.000 1.167 107 W HN 0.214 nan 8.180 nan 0.000 0.558 108 G N 1.422 110.232 108.800 0.017 0.000 2.225 108 G HA2 -0.346 3.410 3.960 -0.341 0.000 0.267 108 G HA3 -0.346 3.410 3.960 -0.341 0.000 0.267 108 G C 0.752 175.647 174.900 -0.008 0.000 1.024 108 G CA 0.588 45.691 45.100 0.006 0.000 0.784 108 G HN 0.096 nan 8.290 nan 0.000 0.507 109 V N -0.535 119.340 119.914 -0.065 0.000 2.237 109 V HA 0.026 3.941 4.120 -0.341 0.000 0.245 109 V C 1.618 177.616 176.094 -0.160 0.000 1.046 109 V CA 1.746 63.923 62.300 -0.204 0.000 1.007 109 V CB -0.530 31.037 31.823 -0.426 0.000 0.638 109 V HN 0.340 nan 8.190 nan 0.000 0.445 110 F N 1.395 121.363 119.950 0.030 0.000 2.471 110 F HA 0.330 4.656 4.527 -0.335 0.000 0.365 110 F C 1.394 177.186 175.800 -0.013 0.000 1.095 110 F CA -0.710 57.291 58.000 0.001 0.000 1.174 110 F CB 0.288 39.285 39.000 -0.005 0.000 1.105 110 F HN -0.036 nan 8.300 nan 0.000 0.535 111 R N 2.049 122.641 120.500 0.154 0.000 2.235 111 R HA 0.271 4.406 4.340 -0.341 0.000 0.213 111 R C 0.413 176.738 176.300 0.042 0.000 1.059 111 R CA 0.408 56.552 56.100 0.073 0.000 0.997 111 R CB -0.617 29.710 30.300 0.045 0.000 0.884 111 R HN 0.570 nan 8.270 nan 0.000 0.462 112 A N 0.580 123.417 122.820 0.029 0.000 2.609 112 A HA 0.750 4.865 4.320 -0.341 0.000 0.291 112 A C -1.195 176.291 177.584 -0.163 0.000 1.096 112 A CA -0.817 51.183 52.037 -0.062 0.000 0.684 112 A CB 1.586 20.523 19.000 -0.105 0.000 1.282 112 A HN 0.110 nan 8.150 nan 0.000 0.412 113 R N 0.216 120.548 120.500 -0.279 0.000 2.532 113 R HA 0.666 4.802 4.340 -0.341 0.000 0.297 113 R C -1.638 174.149 176.300 -0.855 0.000 0.984 113 R CA -0.411 55.350 56.100 -0.564 0.000 0.884 113 R CB 1.857 31.884 30.300 -0.455 0.000 1.182 113 R HN 0.581 nan 8.270 nan 0.000 0.442 114 L N 3.832 124.464 121.223 -0.985 0.000 2.362 114 L HA 0.620 4.755 4.340 -0.341 0.000 0.275 114 L C -0.849 175.576 176.870 -0.741 0.000 0.998 114 L CA -0.666 53.642 54.840 -0.887 0.000 0.820 114 L CB 1.058 42.445 42.059 -1.119 0.000 1.270 114 L HN 0.449 nan 8.230 nan 0.000 0.415 115 F N -0.063 119.874 119.950 -0.023 0.000 2.846 115 F HA 0.506 4.827 4.527 -0.342 0.000 0.388 115 F C 1.513 177.361 175.800 0.081 0.000 1.259 115 F CA -0.942 57.085 58.000 0.044 0.000 1.118 115 F CB 0.386 39.384 39.000 -0.004 0.000 1.512 115 F HN 0.323 nan 8.300 nan 0.000 0.502 116 R N 0.475 121.108 120.500 0.222 0.000 2.117 116 R HA -0.162 3.974 4.340 -0.341 0.000 0.243 116 R C 1.556 177.911 176.300 0.091 0.000 1.143 116 R CA 2.074 58.188 56.100 0.024 0.000 0.968 116 R CB -0.258 29.926 30.300 -0.193 0.000 0.863 116 R HN 0.714 nan 8.270 nan 0.000 0.444 117 E N -0.526 119.749 120.200 0.124 0.000 2.265 117 E HA -0.108 4.037 4.350 -0.341 0.000 0.196 117 E C 1.364 178.053 176.600 0.149 0.000 0.996 117 E CA 1.238 57.714 56.400 0.128 0.000 0.832 117 E CB 0.179 29.944 29.700 0.108 0.000 0.756 117 E HN 0.294 nan 8.360 nan 0.000 0.491 118 S N -0.281 115.514 115.700 0.157 0.000 2.558 118 S HA 0.034 4.300 4.470 -0.341 0.000 0.217 118 S C 0.601 175.416 174.600 0.359 0.000 0.975 118 S CA -0.267 58.025 58.200 0.152 0.000 0.912 118 S CB 0.208 63.346 63.200 -0.102 0.000 0.776 118 S HN 0.231 nan 8.310 nan 0.000 0.526 119 C N 1.244 120.774 119.300 0.384 0.000 2.500 119 C HA 0.598 4.854 4.460 -0.341 0.000 0.367 119 C C 0.746 175.954 174.990 0.362 0.000 1.283 119 C CA -0.969 58.277 59.018 0.380 0.000 2.456 119 C CB 0.624 28.573 27.740 0.348 0.000 2.457 119 C HN 0.270 nan 8.230 nan 0.000 0.632 120 V N 2.193 122.296 119.914 0.316 0.000 2.417 120 V HA 0.444 4.360 4.120 -0.341 0.000 0.291 120 V C -0.740 175.532 176.094 0.297 0.000 1.024 120 V CA -0.409 62.076 62.300 0.308 0.000 0.861 120 V CB 1.000 32.997 31.823 0.290 0.000 0.985 120 V HN 0.704 nan 8.190 nan 0.000 0.436 121 F N 7.744 127.765 119.950 0.119 0.000 2.494 121 F HA 0.365 4.691 4.527 -0.334 0.000 0.369 121 F C 0.117 175.946 175.800 0.048 0.000 1.098 121 F CA 0.271 58.218 58.000 -0.089 0.000 1.154 121 F CB -0.055 38.847 39.000 -0.165 0.000 1.103 121 F HN 0.659 nan 8.300 nan 0.000 0.549 122 H N 6.515 125.356 119.070 -0.382 0.000 2.744 122 H HA 0.313 4.661 4.556 -0.346 0.000 0.339 122 H C 0.022 175.147 175.328 -0.337 0.000 1.004 122 H CA -0.727 55.209 56.048 -0.186 0.000 1.257 122 H CB 0.699 30.478 29.762 0.028 0.000 1.552 122 H HN 0.776 nan 8.280 nan 0.000 0.522 123 R N 3.270 123.364 120.500 -0.678 0.000 3.184 123 R HA -0.233 3.903 4.340 -0.341 0.000 0.242 123 R C 0.881 176.874 176.300 -0.512 0.000 0.907 123 R CA 0.952 56.737 56.100 -0.525 0.000 0.618 123 R CB -1.899 28.097 30.300 -0.507 0.000 1.016 123 R HN 1.070 nan 8.270 nan 0.000 0.469 124 G N -1.092 107.206 108.800 -0.837 0.000 2.176 124 G HA2 -0.298 3.458 3.960 -0.341 0.000 0.253 124 G HA3 -0.298 3.458 3.960 -0.341 0.000 0.253 124 G C -0.062 174.212 174.900 -1.042 0.000 0.979 124 G CA 0.287 44.851 45.100 -0.893 0.000 0.641 124 G HN 0.522 nan 8.290 nan 0.000 0.530 125 N N -0.721 117.343 118.700 -1.060 0.000 2.262 125 N HA 0.500 5.036 4.740 -0.341 0.000 0.295 125 N C -1.249 173.919 175.510 -0.570 0.000 1.161 125 N CA -0.609 52.086 53.050 -0.592 0.000 0.767 125 N CB 1.210 39.515 38.487 -0.304 0.000 1.499 125 N HN 0.038 nan 8.380 nan 0.000 0.476 126 Y N 0.584 120.859 120.300 -0.041 0.000 2.436 126 Y HA 0.239 4.567 4.550 -0.369 0.000 0.343 126 Y C 0.448 176.283 175.900 -0.108 0.000 1.008 126 Y CA -0.299 57.815 58.100 0.023 0.000 1.241 126 Y CB 0.515 39.039 38.460 0.106 0.000 1.153 126 Y HN 0.053 nan 8.280 nan 0.000 0.521 127 V N 4.511 124.409 119.914 -0.027 0.000 2.555 127 V HA 0.384 4.299 4.120 -0.341 0.000 0.302 127 V C -0.476 175.499 176.094 -0.198 0.000 1.038 127 V CA -1.619 60.528 62.300 -0.256 0.000 0.887 127 V CB 1.928 33.378 31.823 -0.622 0.000 0.991 127 V HN 0.564 nan 8.190 nan 0.000 0.434 128 K N 2.620 122.835 120.400 -0.308 0.000 2.299 128 K HA 0.326 4.442 4.320 -0.341 0.000 0.268 128 K C -0.801 175.750 176.600 -0.081 0.000 1.075 128 K CA -0.490 55.532 56.287 -0.441 0.000 0.936 128 K CB 0.851 32.700 32.500 -1.084 0.000 1.228 128 K HN 0.618 nan 8.250 nan 0.000 0.454 129 D N 4.496 124.999 120.400 0.170 0.000 2.422 129 D HA 0.063 4.499 4.640 -0.341 0.000 0.227 129 D C 0.863 177.351 176.300 0.313 0.000 1.190 129 D CA -0.332 53.902 54.000 0.390 0.000 0.905 129 D CB 0.593 41.683 40.800 0.483 0.000 1.034 129 D HN 0.431 nan 8.370 nan 0.000 0.507 130 L N 2.159 123.458 121.223 0.127 0.000 2.349 130 L HA -0.149 3.987 4.340 -0.341 0.000 0.220 130 L C 2.110 178.904 176.870 -0.127 0.000 1.130 130 L CA 0.540 55.312 54.840 -0.113 0.000 0.791 130 L CB -0.431 41.416 42.059 -0.354 0.000 0.918 130 L HN 0.257 nan 8.230 nan 0.000 0.444 131 S N -0.207 115.486 115.700 -0.011 0.000 2.442 131 S HA -0.054 4.212 4.470 -0.341 0.000 0.236 131 S C 1.754 176.441 174.600 0.144 0.000 1.007 131 S CA 0.860 59.115 58.200 0.092 0.000 0.965 131 S CB -0.162 63.166 63.200 0.214 0.000 0.773 131 S HN 0.405 nan 8.310 nan 0.000 0.504 132 R N 0.881 121.496 120.500 0.191 0.000 2.334 132 R HA 0.310 4.446 4.340 -0.341 0.000 0.220 132 R C 1.447 177.868 176.300 0.202 0.000 0.917 132 R CA 0.016 56.266 56.100 0.250 0.000 1.073 132 R CB -0.689 29.755 30.300 0.239 0.000 1.056 132 R HN 0.423 nan 8.270 nan 0.000 0.506 133 L N -0.315 120.935 121.223 0.045 0.000 2.109 133 L HA 0.051 4.187 4.340 -0.341 0.000 0.207 133 L C 1.125 177.864 176.870 -0.219 0.000 1.086 133 L CA 1.220 56.029 54.840 -0.051 0.000 0.760 133 L CB -0.276 41.746 42.059 -0.061 0.000 0.910 133 L HN 0.401 nan 8.230 nan 0.000 0.437 134 G N 0.481 108.916 108.800 -0.608 0.000 2.165 134 G HA2 -0.183 3.572 3.960 -0.341 0.000 0.226 134 G HA3 -0.183 3.572 3.960 -0.341 0.000 0.226 134 G C -0.164 174.410 174.900 -0.544 0.000 1.035 134 G CA -0.412 43.978 45.100 -1.185 0.000 0.744 134 G HN 0.145 nan 8.290 nan 0.000 0.501 135 R N -0.120 120.159 120.500 -0.369 0.000 2.725 135 R HA 0.443 4.578 4.340 -0.341 0.000 0.277 135 R C -0.131 176.057 176.300 -0.186 0.000 0.987 135 R CA -1.012 54.953 56.100 -0.226 0.000 0.901 135 R CB 1.315 31.521 30.300 -0.156 0.000 1.207 135 R HN 0.472 nan 8.270 nan 0.000 0.463 136 E N 1.900 122.012 120.200 -0.147 0.000 2.366 136 E HA -0.061 4.084 4.350 -0.341 0.000 0.266 136 E C 0.687 177.232 176.600 -0.091 0.000 1.015 136 E CA -0.166 56.170 56.400 -0.107 0.000 0.906 136 E CB 0.690 30.336 29.700 -0.090 0.000 0.979 136 E HN 0.371 nan 8.360 nan 0.000 0.443 137 L N 4.527 125.704 121.223 -0.077 0.000 2.046 137 L HA -0.213 3.922 4.340 -0.341 0.000 0.208 137 L C 2.290 179.128 176.870 -0.053 0.000 1.077 137 L CA 2.431 57.225 54.840 -0.077 0.000 0.747 137 L CB -0.771 41.252 42.059 -0.060 0.000 0.896 137 L HN 0.785 nan 8.230 nan 0.000 0.432 138 S N -1.339 114.340 115.700 -0.035 0.000 2.461 138 S HA -0.246 4.020 4.470 -0.341 0.000 0.246 138 S C 1.588 176.168 174.600 -0.034 0.000 1.007 138 S CA 1.398 59.582 58.200 -0.026 0.000 0.976 138 S CB -0.596 62.592 63.200 -0.020 0.000 0.763 138 S HN 0.581 nan 8.310 nan 0.000 0.508 139 K N 0.601 120.972 120.400 -0.048 0.000 2.537 139 K HA 0.388 4.504 4.320 -0.341 0.000 0.206 139 K C -1.114 175.451 176.600 -0.058 0.000 1.041 139 K CA -0.149 56.109 56.287 -0.049 0.000 1.090 139 K CB 1.264 33.729 32.500 -0.058 0.000 0.833 139 K HN 0.207 nan 8.250 nan 0.000 0.493 140 V N 1.905 121.782 119.914 -0.061 0.000 2.540 140 V HA 0.481 4.397 4.120 -0.341 0.000 0.302 140 V C -0.403 175.657 176.094 -0.056 0.000 1.035 140 V CA -0.819 61.441 62.300 -0.065 0.000 0.873 140 V CB 2.138 33.913 31.823 -0.080 0.000 0.992 140 V HN 0.126 nan 8.190 nan 0.000 0.428 141 I N 5.007 125.546 120.570 -0.051 0.000 2.545 141 I HA 0.551 4.516 4.170 -0.341 0.000 0.292 141 I C -0.808 175.300 176.117 -0.015 0.000 1.040 141 I CA -0.606 60.683 61.300 -0.019 0.000 1.068 141 I CB 2.365 40.395 38.000 0.049 0.000 1.251 141 I HN 0.539 nan 8.210 nan 0.000 0.424 142 I N 6.811 127.355 120.570 -0.043 0.000 2.362 142 I HA 0.426 4.391 4.170 -0.341 0.000 0.289 142 I C -1.072 175.020 176.117 -0.040 0.000 0.994 142 I CA -0.572 60.699 61.300 -0.048 0.000 1.158 142 I CB 1.356 39.295 38.000 -0.102 0.000 1.315 142 I HN 0.212 nan 8.210 nan 0.000 0.451 143 V N 7.369 127.321 119.914 0.064 0.000 2.350 143 V HA 0.533 4.448 4.120 -0.341 0.000 0.276 143 V C -0.397 175.761 176.094 0.107 0.000 1.028 143 V CA -0.273 62.099 62.300 0.119 0.000 0.860 143 V CB 1.033 32.997 31.823 0.235 0.000 0.990 143 V HN 0.688 nan 8.190 nan 0.000 0.453 144 D N 2.740 123.208 120.400 0.113 0.000 2.717 144 D HA 0.173 4.609 4.640 -0.341 0.000 0.223 144 D C 0.398 176.804 176.300 0.177 0.000 1.240 144 D CA -0.444 53.657 54.000 0.168 0.000 0.801 144 D CB 2.103 43.079 40.800 0.292 0.000 1.556 144 D HN 0.563 nan 8.370 nan 0.000 0.462 145 N N -0.021 118.750 118.700 0.119 0.000 2.422 145 N HA -0.022 4.513 4.740 -0.341 0.000 0.181 145 N C -0.015 175.532 175.510 0.061 0.000 1.080 145 N CA -0.077 53.022 53.050 0.082 0.000 0.893 145 N CB 0.474 38.982 38.487 0.034 0.000 0.973 145 N HN 0.057 nan 8.380 nan 0.000 0.456 146 S N 0.104 115.828 115.700 0.040 0.000 2.667 146 S HA 0.411 4.677 4.470 -0.341 0.000 0.304 146 S C -2.034 172.367 174.600 -0.332 0.000 1.135 146 S CA -1.733 56.419 58.200 -0.079 0.000 1.125 146 S CB 1.189 64.355 63.200 -0.057 0.000 0.996 146 S HN -0.091 nan 8.310 nan 0.000 0.474 147 P HA -0.091 nan 4.420 nan 0.000 0.217 147 P C 1.399 178.206 177.300 -0.822 0.000 1.148 147 P CA 1.331 63.903 63.100 -0.879 0.000 0.828 147 P CB 0.122 31.613 31.700 -0.348 0.000 0.783 148 A N -0.808 121.753 122.820 -0.432 0.000 1.972 148 A HA -0.178 3.937 4.320 -0.341 0.000 0.219 148 A C 2.301 179.682 177.584 -0.339 0.000 1.169 148 A CA 1.998 53.849 52.037 -0.309 0.000 0.635 148 A CB -1.454 17.433 19.000 -0.188 0.000 0.810 148 A HN 0.138 nan 8.150 nan 0.000 0.446 149 S N -1.138 114.351 115.700 -0.352 0.000 2.419 149 S HA -0.107 4.159 4.470 -0.341 0.000 0.233 149 S C 1.017 175.477 174.600 -0.233 0.000 1.016 149 S CA 1.392 59.441 58.200 -0.251 0.000 0.974 149 S CB -0.395 62.717 63.200 -0.147 0.000 0.786 149 S HN 0.937 nan 8.310 nan 0.000 0.492 150 Y N -1.457 118.750 120.300 -0.154 0.000 2.736 150 Y HA 0.562 5.045 4.550 -0.112 0.000 0.293 150 Y C 0.878 176.712 175.900 -0.110 0.000 1.062 150 Y CA -1.022 57.005 58.100 -0.121 0.000 1.247 150 Y CB -0.814 37.619 38.460 -0.046 0.000 1.200 150 Y HN 0.032 nan 8.280 nan 0.000 0.552 151 I N -0.004 120.436 120.570 -0.216 0.000 2.423 151 I HA -0.264 3.702 4.170 -0.341 0.000 0.254 151 I C 1.009 177.141 176.117 0.024 0.000 1.151 151 I CA 1.495 62.717 61.300 -0.128 0.000 1.421 151 I CB 0.042 37.941 38.000 -0.169 0.000 1.079 151 I HN 0.290 nan 8.210 nan 0.000 0.431 152 F N -0.092 119.758 119.950 -0.166 0.000 2.456 152 F HA -0.028 4.341 4.527 -0.264 0.000 0.298 152 F C 1.290 176.700 175.800 -0.650 0.000 1.104 152 F CA 0.722 58.459 58.000 -0.439 0.000 1.435 152 F CB -0.601 38.039 39.000 -0.600 0.000 1.078 152 F HN 0.182 nan 8.300 nan 0.000 0.546 153 H N -0.385 118.823 119.070 0.230 0.000 2.716 153 H HA 0.199 4.540 4.556 -0.359 0.000 0.230 153 H C -1.759 173.653 175.328 0.140 0.000 1.401 153 H CA -1.193 54.948 56.048 0.156 0.000 1.168 153 H CB 0.217 30.050 29.762 0.119 0.000 1.935 153 H HN 0.049 nan 8.280 nan 0.000 0.538 154 P HA -0.133 nan 4.420 nan 0.000 0.220 154 P C 0.916 178.260 177.300 0.074 0.000 1.148 154 P CA 0.992 64.225 63.100 0.222 0.000 0.803 154 P CB 0.589 32.409 31.700 0.200 0.000 0.782 155 E N 0.475 120.722 120.200 0.078 0.000 2.209 155 E HA -0.166 3.979 4.350 -0.341 0.000 0.196 155 E C 1.294 177.898 176.600 0.006 0.000 0.993 155 E CA 1.204 57.629 56.400 0.042 0.000 0.819 155 E CB -1.014 28.720 29.700 0.057 0.000 0.745 155 E HN 0.440 nan 8.360 nan 0.000 0.477 156 N N -0.216 118.479 118.700 -0.007 0.000 2.336 156 N HA 0.161 4.696 4.740 -0.341 0.000 0.189 156 N C -0.461 174.965 175.510 -0.141 0.000 1.113 156 N CA 0.416 53.435 53.050 -0.052 0.000 0.858 156 N CB 0.658 39.125 38.487 -0.033 0.000 0.970 156 N HN 0.075 nan 8.380 nan 0.000 0.471 157 A N 0.314 122.979 122.820 -0.258 0.000 2.310 157 A HA 0.549 4.664 4.320 -0.341 0.000 0.299 157 A C -0.377 177.074 177.584 -0.222 0.000 1.147 157 A CA -0.399 51.363 52.037 -0.458 0.000 0.818 157 A CB 0.764 19.144 19.000 -1.033 0.000 1.096 157 A HN 0.023 nan 8.150 nan 0.000 0.495 158 V N 5.580 125.404 119.914 -0.150 0.000 2.305 158 V HA 0.329 4.245 4.120 -0.341 0.000 0.275 158 V C -2.204 173.850 176.094 -0.066 0.000 1.020 158 V CA -1.211 61.032 62.300 -0.096 0.000 0.811 158 V CB 1.222 33.063 31.823 0.029 0.000 1.031 158 V HN 0.868 nan 8.190 nan 0.000 0.439 159 P HA 0.405 nan 4.420 nan 0.000 0.277 159 P C -0.610 176.688 177.300 -0.004 0.000 1.240 159 P CA -0.123 62.984 63.100 0.012 0.000 0.798 159 P CB 1.941 33.674 31.700 0.056 0.000 0.979 160 V N -0.673 119.256 119.914 0.026 0.000 2.815 160 V HA 0.467 4.383 4.120 -0.341 0.000 0.314 160 V C -0.071 176.041 176.094 0.030 0.000 1.064 160 V CA -1.073 61.229 62.300 0.004 0.000 0.952 160 V CB 1.297 33.106 31.823 -0.023 0.000 1.020 160 V HN 0.433 nan 8.190 nan 0.000 0.439 161 Q N 1.450 121.269 119.800 0.032 0.000 2.373 161 Q HA 0.328 4.463 4.340 -0.341 0.000 0.255 161 Q C 0.244 176.278 176.000 0.056 0.000 0.980 161 Q CA -0.185 55.650 55.803 0.053 0.000 0.882 161 Q CB 0.935 29.712 28.738 0.066 0.000 1.249 161 Q HN 0.891 nan 8.270 nan 0.000 0.438 162 S N 1.606 117.326 115.700 0.033 0.000 2.575 162 S HA -0.027 4.238 4.470 -0.341 0.000 0.295 162 S C -0.969 173.535 174.600 -0.160 0.000 1.267 162 S CA -0.016 58.128 58.200 -0.093 0.000 1.074 162 S CB 0.084 63.248 63.200 -0.061 0.000 0.829 162 S HN 0.457 nan 8.310 nan 0.000 0.497 163 W N 4.378 125.383 121.300 -0.492 0.000 2.587 163 W HA 0.602 5.052 4.660 -0.351 0.000 0.324 163 W C -0.785 175.339 176.519 -0.660 0.000 1.040 163 W CA -0.927 56.203 57.345 -0.359 0.000 1.222 163 W CB 0.573 29.944 29.460 -0.148 0.000 1.381 163 W HN 0.655 nan 8.180 nan 0.000 0.483 164 F N 1.738 121.032 119.950 -1.094 0.000 2.549 164 F HA 0.150 4.474 4.527 -0.338 0.000 0.275 164 F C 1.358 176.276 175.800 -1.469 0.000 0.990 164 F CA 0.566 57.861 58.000 -1.175 0.000 1.274 164 F CB 0.254 38.719 39.000 -0.891 0.000 1.064 164 F HN 0.320 nan 8.300 nan 0.000 0.715 165 D N -3.306 116.313 120.400 -1.301 0.000 2.411 165 D HA 0.022 4.458 4.640 -0.341 0.000 0.374 165 D C -0.369 175.788 176.300 -0.240 0.000 1.187 165 D CA -0.136 53.467 54.000 -0.663 0.000 0.928 165 D CB -0.735 39.910 40.800 -0.260 0.000 1.402 165 D HN -0.124 nan 8.370 nan 0.000 0.478 166 D N 1.345 121.597 120.400 -0.246 0.000 2.342 166 D HA 0.035 4.470 4.640 -0.341 0.000 0.260 166 D C 0.920 177.512 176.300 0.487 0.000 1.278 166 D CA 0.029 54.132 54.000 0.171 0.000 0.910 166 D CB 0.775 41.664 40.800 0.150 0.000 1.079 166 D HN -0.007 nan 8.370 nan 0.000 0.496 167 M N 2.268 122.046 119.600 0.298 0.000 2.659 167 M HA -0.054 4.221 4.480 -0.341 0.000 0.243 167 M C 1.696 178.099 176.300 0.172 0.000 1.111 167 M CA 0.593 56.043 55.300 0.250 0.000 1.070 167 M CB -0.947 31.752 32.600 0.164 0.000 1.525 167 M HN 0.410 nan 8.290 nan 0.000 0.517 168 T N -3.352 111.307 114.554 0.175 0.000 3.107 168 T HA 0.033 4.178 4.350 -0.341 0.000 0.249 168 T C 0.622 175.413 174.700 0.152 0.000 1.096 168 T CA -0.364 61.818 62.100 0.136 0.000 1.012 168 T CB 0.062 68.993 68.868 0.104 0.000 0.977 168 T HN 0.289 nan 8.240 nan 0.000 0.527 169 D N 2.816 123.339 120.400 0.205 0.000 2.493 169 D HA -0.028 4.407 4.640 -0.341 0.000 0.240 169 D C 0.585 176.956 176.300 0.120 0.000 1.142 169 D CA 0.832 54.935 54.000 0.172 0.000 0.872 169 D CB 1.041 41.993 40.800 0.253 0.000 1.173 169 D HN 0.475 nan 8.370 nan 0.000 0.467 170 T N 0.075 114.672 114.554 0.070 0.000 3.231 170 T HA 0.146 4.292 4.350 -0.341 0.000 0.292 170 T C 1.087 175.760 174.700 -0.046 0.000 1.001 170 T CA -0.517 61.593 62.100 0.016 0.000 0.920 170 T CB 0.226 69.070 68.868 -0.040 0.000 1.140 170 T HN 0.404 nan 8.240 nan 0.000 0.525 171 E N 1.317 121.491 120.200 -0.044 0.000 2.085 171 E HA -0.061 4.084 4.350 -0.341 0.000 0.194 171 E C 1.678 178.197 176.600 -0.134 0.000 0.994 171 E CA 1.199 57.553 56.400 -0.076 0.000 0.801 171 E CB -0.262 29.399 29.700 -0.064 0.000 0.743 171 E HN 0.545 nan 8.360 nan 0.000 0.453 172 L N 0.369 121.468 121.223 -0.207 0.000 2.109 172 L HA -0.153 3.982 4.340 -0.341 0.000 0.207 172 L C 2.565 179.384 176.870 -0.085 0.000 1.086 172 L CA 0.256 54.879 54.840 -0.362 0.000 0.760 172 L CB -0.347 41.417 42.059 -0.491 0.000 0.910 172 L HN 0.163 nan 8.230 nan 0.000 0.437 173 L N 0.315 121.496 121.223 -0.071 0.000 2.042 173 L HA -0.243 3.892 4.340 -0.341 0.000 0.210 173 L C 1.974 178.838 176.870 -0.010 0.000 1.076 173 L CA 1.946 56.727 54.840 -0.100 0.000 0.749 173 L CB -0.657 41.124 42.059 -0.464 0.000 0.893 173 L HN 0.218 nan 8.230 nan 0.000 0.432 174 D N -0.748 119.638 120.400 -0.024 0.000 2.264 174 D HA -0.133 4.302 4.640 -0.341 0.000 0.208 174 D C 2.349 178.712 176.300 0.105 0.000 0.966 174 D CA 0.946 54.957 54.000 0.018 0.000 0.864 174 D CB -0.106 40.683 40.800 -0.019 0.000 0.933 174 D HN 0.383 nan 8.370 nan 0.000 0.499 175 L N 0.392 121.712 121.223 0.162 0.000 2.141 175 L HA -0.100 4.035 4.340 -0.341 0.000 0.209 175 L C 2.348 179.550 176.870 0.554 0.000 1.094 175 L CA 0.503 55.576 54.840 0.389 0.000 0.763 175 L CB -0.209 42.154 42.059 0.507 0.000 0.908 175 L HN 0.036 nan 8.230 nan 0.000 0.437 176 I N 0.374 121.190 120.570 0.410 0.000 2.099 176 I HA -0.223 3.743 4.170 -0.341 0.000 0.239 176 I C -0.292 175.982 176.117 0.261 0.000 1.066 176 I CA 1.536 63.038 61.300 0.337 0.000 1.324 176 I CB -1.656 36.466 38.000 0.202 0.000 1.037 176 I HN 0.220 nan 8.210 nan 0.000 0.401 177 P HA -0.194 nan 4.420 nan 0.000 0.220 177 P C 1.652 179.035 177.300 0.140 0.000 1.148 177 P CA 1.386 64.563 63.100 0.128 0.000 0.803 177 P CB -0.199 31.554 31.700 0.088 0.000 0.782 178 F N -0.156 119.822 119.950 0.047 0.000 2.075 178 F HA -0.146 4.176 4.527 -0.341 0.000 0.297 178 F C 1.952 177.721 175.800 -0.051 0.000 1.113 178 F CA 1.532 59.497 58.000 -0.058 0.000 1.218 178 F CB -0.939 37.959 39.000 -0.169 0.000 0.984 178 F HN -0.261 nan 8.300 nan 0.000 0.472 179 F N 1.099 121.066 119.950 0.029 0.000 2.206 179 F HA -0.072 4.245 4.527 -0.350 0.000 0.298 179 F C 2.380 178.234 175.800 0.090 0.000 1.090 179 F CA 1.558 59.586 58.000 0.047 0.000 1.323 179 F CB -0.881 38.323 39.000 0.339 0.000 1.028 179 F HN 0.029 nan 8.300 nan 0.000 0.492 180 E N -0.131 120.186 120.200 0.195 0.000 2.118 180 E HA -0.176 3.970 4.350 -0.341 0.000 0.195 180 E C 2.576 179.174 176.600 -0.003 0.000 0.992 180 E CA 0.998 57.431 56.400 0.055 0.000 0.804 180 E CB -0.580 29.136 29.700 0.028 0.000 0.741 180 E HN 0.480 nan 8.360 nan 0.000 0.458 181 G N 1.210 109.977 108.800 -0.055 0.000 2.421 181 G HA2 -0.232 3.524 3.960 -0.341 0.000 0.216 181 G HA3 -0.232 3.524 3.960 -0.341 0.000 0.216 181 G C 1.558 176.382 174.900 -0.125 0.000 1.171 181 G CA 0.405 45.445 45.100 -0.101 0.000 0.775 181 G HN 0.095 nan 8.290 nan 0.000 0.543 182 L N 0.718 121.808 121.223 -0.221 0.000 2.083 182 L HA -0.093 4.042 4.340 -0.341 0.000 0.209 182 L C 3.090 179.975 176.870 0.026 0.000 1.083 182 L CA 1.298 56.041 54.840 -0.162 0.000 0.752 182 L CB -0.344 41.545 42.059 -0.284 0.000 0.899 182 L HN 0.375 nan 8.230 nan 0.000 0.433 183 S N -0.269 115.495 115.700 0.106 0.000 2.383 183 S HA -0.130 4.135 4.470 -0.341 0.000 0.227 183 S C 2.122 176.719 174.600 -0.004 0.000 1.026 183 S CA 0.951 59.196 58.200 0.074 0.000 0.981 183 S CB -0.019 63.141 63.200 -0.067 0.000 0.818 183 S HN 0.324 nan 8.310 nan 0.000 0.472 184 R N 0.484 120.971 120.500 -0.022 0.000 2.092 184 R HA -0.004 4.131 4.340 -0.341 0.000 0.231 184 R C 2.327 178.615 176.300 -0.021 0.000 1.119 184 R CA 1.545 57.628 56.100 -0.028 0.000 0.970 184 R CB -0.250 30.032 30.300 -0.031 0.000 0.864 184 R HN 0.577 nan 8.270 nan 0.000 0.440 185 E N 0.147 120.334 120.200 -0.023 0.000 2.097 185 E HA -0.147 3.998 4.350 -0.341 0.000 0.196 185 E C -0.127 176.468 176.600 -0.008 0.000 1.000 185 E CA 1.053 57.441 56.400 -0.019 0.000 0.804 185 E CB 0.078 29.761 29.700 -0.029 0.000 0.740 185 E HN 0.226 nan 8.360 nan 0.000 0.454 186 D N 0.000 120.401 120.400 0.002 0.000 6.856 186 D HA 0.000 4.435 4.640 -0.341 0.000 0.175 186 D CA 0.000 54.006 54.000 0.010 0.000 0.868 186 D CB 0.000 40.802 40.800 0.003 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683