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 2oc8_1_A DATA FIRST_RESID -1 DATA SEQUENCE MGAPITAYAQ QTRGLLGCII TSLTGRDKNQ VEGEVQIVST ATQTFLATCI DATA SEQUENCE NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DQDLVGWPAP QGSRSLTPCT DATA SEQUENCE CGSSDLYLVT RHADVIPVRR RGDSRGSLLS PRPISYLKGS SGGPLLCPAG DATA SEQUENCE HAVGLFRAAV CTRGVAKAVD FIPVENLETT MRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 -1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 -1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 0 G N -0.345 108.454 108.800 -0.002 0.000 2.604 0 G HA2 0.855 4.815 3.960 -0.000 0.000 0.242 0 G HA3 0.855 4.815 3.960 -0.000 0.000 0.242 0 G C -2.118 172.784 174.900 0.003 0.000 1.208 0 G CA 0.085 45.196 45.100 0.019 0.000 0.912 0 G HN 1.116 nan 8.290 nan 0.000 0.502 1 A N 0.358 123.175 122.820 -0.006 0.000 2.475 1 A HA 0.881 5.201 4.320 -0.000 0.000 0.301 1 A C -2.402 175.163 177.584 -0.032 0.000 1.059 1 A CA -0.944 51.073 52.037 -0.034 0.000 0.710 1 A CB 0.928 19.910 19.000 -0.030 0.000 1.288 1 A HN 0.822 nan 8.150 nan 0.000 0.408 2 P HA 0.418 nan 4.420 nan 0.000 0.272 2 P C -0.761 176.484 177.300 -0.092 0.000 1.223 2 P CA -0.134 62.912 63.100 -0.090 0.000 0.784 2 P CB 0.498 32.152 31.700 -0.078 0.000 0.923 3 I N 2.059 122.538 120.570 -0.152 0.000 2.436 3 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 3 I C 0.980 177.049 176.117 -0.079 0.000 1.083 3 I CA 0.148 61.377 61.300 -0.118 0.000 1.372 3 I CB 0.355 38.258 38.000 -0.162 0.000 1.408 3 I HN 0.476 nan 8.210 nan 0.000 0.516 4 T N 3.140 117.673 114.554 -0.034 0.000 2.893 4 T HA 0.904 5.254 4.350 -0.000 0.000 0.291 4 T C -0.643 174.068 174.700 0.018 0.000 1.028 4 T CA -0.821 61.280 62.100 0.002 0.000 0.995 4 T CB 2.277 71.158 68.868 0.022 0.000 1.051 4 T HN 0.682 nan 8.240 nan 0.000 0.470 5 A N 1.778 124.624 122.820 0.043 0.000 2.594 5 A HA 0.855 5.175 4.320 -0.000 0.000 0.295 5 A C -1.657 175.992 177.584 0.109 0.000 1.071 5 A CA -1.170 50.876 52.037 0.014 0.000 0.685 5 A CB 1.302 20.284 19.000 -0.030 0.000 1.285 5 A HN 1.494 nan 8.150 nan 0.000 0.405 6 Y N -1.293 119.013 120.300 0.011 0.000 2.553 6 Y HA 0.876 5.426 4.550 -0.000 0.000 0.347 6 Y C -0.236 175.671 175.900 0.012 0.000 1.019 6 Y CA -0.977 57.132 58.100 0.015 0.000 1.032 6 Y CB 1.235 39.701 38.460 0.010 0.000 1.284 6 Y HN 1.160 nan 8.280 nan 0.000 0.466 7 A N 2.291 125.252 122.820 0.235 0.000 2.337 7 A HA 0.803 5.123 4.320 -0.000 0.000 0.331 7 A C -1.166 176.540 177.584 0.204 0.000 1.137 7 A CA -0.931 51.182 52.037 0.126 0.000 0.807 7 A CB 1.518 20.564 19.000 0.076 0.000 1.250 7 A HN 0.828 nan 8.150 nan 0.000 0.468 8 Q N 0.727 120.601 119.800 0.122 0.000 2.263 8 Q HA 0.277 4.617 4.340 -0.000 0.000 0.266 8 Q C -1.153 174.874 176.000 0.046 0.000 1.002 8 Q CA -0.371 55.497 55.803 0.109 0.000 0.790 8 Q CB 2.447 31.273 28.738 0.146 0.000 1.272 8 Q HN 0.841 nan 8.270 nan 0.000 0.435 9 Q N 0.820 120.640 119.800 0.034 0.000 2.293 9 Q HA 0.259 4.599 4.340 -0.000 0.000 0.251 9 Q C 0.209 176.212 176.000 0.004 0.000 0.930 9 Q CA 0.408 56.217 55.803 0.010 0.000 0.893 9 Q CB 0.916 29.661 28.738 0.011 0.000 1.215 9 Q HN 0.840 nan 8.270 nan 0.000 0.425 10 T N 0.231 114.778 114.554 -0.012 0.000 3.016 10 T HA 0.385 4.735 4.350 -0.000 0.000 0.271 10 T C 0.319 175.005 174.700 -0.023 0.000 0.968 10 T CA -0.342 61.749 62.100 -0.016 0.000 0.891 10 T CB 0.533 69.388 68.868 -0.023 0.000 1.149 10 T HN 0.502 nan 8.240 nan 0.000 0.524 11 R N -0.167 120.316 120.500 -0.027 0.000 2.604 11 R HA 0.616 4.956 4.340 -0.000 0.000 0.270 11 R C -0.299 175.986 176.300 -0.025 0.000 1.052 11 R CA -0.689 55.393 56.100 -0.030 0.000 0.902 11 R CB 2.128 32.402 30.300 -0.043 0.000 1.233 11 R HN 0.304 nan 8.270 nan 0.000 0.455 12 G N 1.037 109.825 108.800 -0.020 0.000 2.537 12 G HA2 0.241 4.201 3.960 -0.000 0.000 0.297 12 G HA3 0.241 4.201 3.960 -0.000 0.000 0.297 12 G C 0.607 175.497 174.900 -0.017 0.000 1.310 12 G CA -0.646 44.445 45.100 -0.014 0.000 1.027 12 G HN 0.581 nan 8.290 nan 0.000 0.505 13 L N -0.760 120.457 121.223 -0.011 0.000 2.042 13 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 13 L C 2.553 179.416 176.870 -0.012 0.000 1.076 13 L CA 1.199 56.033 54.840 -0.010 0.000 0.749 13 L CB -0.135 41.923 42.059 -0.002 0.000 0.893 13 L HN 0.444 nan 8.230 nan 0.000 0.432 14 L N -0.491 120.726 121.223 -0.011 0.000 2.131 14 L HA 0.062 4.402 4.340 -0.000 0.000 0.206 14 L C 2.297 179.157 176.870 -0.016 0.000 1.087 14 L CA 1.866 56.699 54.840 -0.011 0.000 0.767 14 L CB -1.012 41.042 42.059 -0.008 0.000 0.917 14 L HN 0.225 nan 8.230 nan 0.000 0.441 15 G N -1.663 107.125 108.800 -0.019 0.000 2.422 15 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 15 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 15 G C 1.794 176.675 174.900 -0.031 0.000 1.140 15 G CA 0.808 45.894 45.100 -0.024 0.000 0.775 15 G HN 0.518 nan 8.290 nan 0.000 0.545 16 C N 0.499 119.780 119.300 -0.033 0.000 2.442 16 C HA 0.015 4.475 4.460 -0.000 0.000 0.279 16 C C 2.889 177.856 174.990 -0.038 0.000 1.237 16 C CA 0.940 59.933 59.018 -0.042 0.000 1.722 16 C CB -1.044 26.671 27.740 -0.042 0.000 2.056 16 C HN 0.477 nan 8.230 nan 0.000 0.469 17 I N 0.863 121.417 120.570 -0.026 0.000 2.151 17 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 17 I C 2.345 178.449 176.117 -0.022 0.000 1.080 17 I CA 2.002 63.289 61.300 -0.021 0.000 1.339 17 I CB -0.521 37.471 38.000 -0.013 0.000 1.039 17 I HN 0.372 nan 8.210 nan 0.000 0.409 18 I N 0.380 120.936 120.570 -0.023 0.000 2.179 18 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 18 I C 2.543 178.642 176.117 -0.030 0.000 1.088 18 I CA 1.707 62.993 61.300 -0.023 0.000 1.357 18 I CB -0.711 37.276 38.000 -0.021 0.000 1.051 18 I HN 0.232 nan 8.210 nan 0.000 0.409 19 T N -0.475 114.056 114.554 -0.038 0.000 2.833 19 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 19 T C 2.090 176.757 174.700 -0.054 0.000 1.054 19 T CA 1.663 63.734 62.100 -0.049 0.000 1.135 19 T CB -0.234 68.598 68.868 -0.060 0.000 0.869 19 T HN 0.322 nan 8.240 nan 0.000 0.466 20 S N 0.532 116.202 115.700 -0.049 0.000 2.356 20 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 20 S C 1.871 176.451 174.600 -0.034 0.000 1.032 20 S CA 0.843 59.015 58.200 -0.046 0.000 1.005 20 S CB -0.329 62.850 63.200 -0.034 0.000 0.867 20 S HN 0.198 nan 8.310 nan 0.000 0.449 21 L N 1.589 122.796 121.223 -0.027 0.000 1.988 21 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 21 L C 3.077 179.933 176.870 -0.023 0.000 1.071 21 L CA 2.355 57.183 54.840 -0.020 0.000 0.744 21 L CB -1.757 40.292 42.059 -0.015 0.000 0.893 21 L HN 0.572 nan 8.230 nan 0.000 0.433 22 T N -3.240 111.298 114.554 -0.027 0.000 2.915 22 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 22 T C 1.666 176.345 174.700 -0.035 0.000 1.071 22 T CA 0.884 62.967 62.100 -0.028 0.000 1.132 22 T CB -0.669 68.182 68.868 -0.028 0.000 0.878 22 T HN 0.482 nan 8.240 nan 0.000 0.479 23 G N 1.577 110.350 108.800 -0.045 0.000 2.175 23 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.265 23 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.265 23 G C 0.153 175.015 174.900 -0.064 0.000 0.979 23 G CA 0.445 45.511 45.100 -0.058 0.000 0.663 23 G HN 0.922 nan 8.290 nan 0.000 0.533 24 R N 0.368 120.834 120.500 -0.055 0.000 2.310 24 R HA 0.529 4.869 4.340 -0.000 0.000 0.324 24 R C -1.664 174.601 176.300 -0.058 0.000 0.955 24 R CA -0.676 55.392 56.100 -0.054 0.000 0.830 24 R CB 0.860 31.135 30.300 -0.041 0.000 1.154 24 R HN 0.075 nan 8.270 nan 0.000 0.458 25 D N 3.300 123.659 120.400 -0.069 0.000 2.425 25 D HA 0.208 4.848 4.640 -0.000 0.000 0.240 25 D C -0.186 176.078 176.300 -0.060 0.000 1.080 25 D CA -0.526 53.433 54.000 -0.069 0.000 0.836 25 D CB 1.512 42.257 40.800 -0.092 0.000 1.125 25 D HN 0.353 nan 8.370 nan 0.000 0.525 26 K N 2.149 122.520 120.400 -0.048 0.000 2.374 26 K HA 0.150 4.470 4.320 -0.000 0.000 0.196 26 K C 0.070 176.647 176.600 -0.038 0.000 1.023 26 K CA -0.244 56.020 56.287 -0.040 0.000 1.103 26 K CB -0.183 32.298 32.500 -0.032 0.000 0.848 26 K HN 0.361 nan 8.250 nan 0.000 0.528 27 N N 2.290 120.964 118.700 -0.042 0.000 2.374 27 N HA -0.079 4.661 4.740 -0.000 0.000 0.241 27 N C 0.278 175.766 175.510 -0.037 0.000 1.262 27 N CA 0.241 53.269 53.050 -0.038 0.000 0.880 27 N CB 0.355 38.817 38.487 -0.042 0.000 1.105 27 N HN 0.005 nan 8.380 nan 0.000 0.438 28 Q N 0.669 120.453 119.800 -0.028 0.000 2.327 28 Q HA 0.380 4.720 4.340 -0.000 0.000 0.254 28 Q C -1.216 174.768 176.000 -0.027 0.000 0.952 28 Q CA -0.294 55.495 55.803 -0.024 0.000 0.884 28 Q CB 0.775 29.504 28.738 -0.014 0.000 1.224 28 Q HN 0.319 nan 8.270 nan 0.000 0.422 29 V N 4.050 123.947 119.914 -0.028 0.000 2.513 29 V HA 0.571 4.691 4.120 -0.000 0.000 0.299 29 V C -0.389 175.692 176.094 -0.022 0.000 1.035 29 V CA -0.559 61.722 62.300 -0.032 0.000 0.889 29 V CB 1.711 33.509 31.823 -0.042 0.000 0.988 29 V HN 0.909 nan 8.190 nan 0.000 0.440 30 E N 1.491 121.677 120.200 -0.023 0.000 2.413 30 E HA 0.690 5.040 4.350 -0.000 0.000 0.277 30 E C -0.231 176.344 176.600 -0.041 0.000 0.958 30 E CA -0.282 56.106 56.400 -0.020 0.000 0.779 30 E CB 2.432 32.132 29.700 -0.001 0.000 1.278 30 E HN 1.164 nan 8.360 nan 0.000 0.456 31 G N 1.162 109.931 108.800 -0.051 0.000 2.707 31 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 31 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 31 G C 0.178 175.046 174.900 -0.052 0.000 1.315 31 G CA -0.087 44.965 45.100 -0.081 0.000 0.832 31 G HN 0.586 nan 8.290 nan 0.000 0.573 32 E N -1.358 118.809 120.200 -0.055 0.000 2.431 32 E HA 0.237 4.587 4.350 -0.000 0.000 0.200 32 E C 0.798 177.399 176.600 0.001 0.000 0.995 32 E CA 0.728 57.116 56.400 -0.020 0.000 0.915 32 E CB 0.872 30.558 29.700 -0.023 0.000 0.930 32 E HN 0.704 nan 8.360 nan 0.000 0.496 33 V N 2.987 122.887 119.914 -0.023 0.000 2.444 33 V HA 0.224 4.344 4.120 -0.000 0.000 0.294 33 V C -0.499 175.579 176.094 -0.027 0.000 1.022 33 V CA -0.872 61.426 62.300 -0.003 0.000 0.850 33 V CB 1.790 33.607 31.823 -0.009 0.000 0.992 33 V HN 0.032 nan 8.190 nan 0.000 0.426 34 Q N 4.179 123.970 119.800 -0.015 0.000 2.271 34 Q HA 0.574 4.914 4.340 -0.000 0.000 0.258 34 Q C -0.468 175.488 176.000 -0.074 0.000 0.936 34 Q CA -0.465 55.307 55.803 -0.052 0.000 0.909 34 Q CB 2.726 31.427 28.738 -0.062 0.000 1.253 34 Q HN 0.664 nan 8.270 nan 0.000 0.440 35 I N 1.900 122.413 120.570 -0.096 0.000 2.416 35 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 35 I C 0.062 176.066 176.117 -0.190 0.000 1.051 35 I CA -0.416 60.809 61.300 -0.125 0.000 1.375 35 I CB 0.802 38.742 38.000 -0.100 0.000 1.407 35 I HN 0.133 nan 8.210 nan 0.000 0.516 36 V N 5.738 125.465 119.914 -0.311 0.000 2.876 36 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 36 V C -0.541 175.198 176.094 -0.591 0.000 1.085 36 V CA -0.193 61.845 62.300 -0.436 0.000 0.945 36 V CB 2.626 34.164 31.823 -0.475 0.000 1.017 36 V HN 0.905 nan 8.190 nan 0.000 0.428 37 S N 1.972 117.430 115.700 -0.402 0.000 2.541 37 S HA 0.801 5.271 4.470 -0.000 0.000 0.271 37 S C -0.513 174.012 174.600 -0.124 0.000 1.133 37 S CA -0.294 57.744 58.200 -0.270 0.000 0.876 37 S CB 1.957 65.075 63.200 -0.136 0.000 1.105 37 S HN 1.032 nan 8.310 nan 0.000 0.470 38 T N -1.266 113.296 114.554 0.013 0.000 2.876 38 T HA 0.789 5.139 4.350 -0.000 0.000 0.277 38 T C 1.316 176.044 174.700 0.047 0.000 0.997 38 T CA -0.379 61.761 62.100 0.065 0.000 0.966 38 T CB 0.754 69.722 68.868 0.168 0.000 1.312 38 T HN 1.078 nan 8.240 nan 0.000 0.598 39 A N 0.135 122.981 122.820 0.043 0.000 2.067 39 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 39 A C 2.375 179.986 177.584 0.045 0.000 1.156 39 A CA 1.617 53.672 52.037 0.032 0.000 0.683 39 A CB -1.398 17.616 19.000 0.022 0.000 0.808 39 A HN 1.022 nan 8.150 nan 0.000 0.455 40 T N -2.388 112.205 114.554 0.065 0.000 3.010 40 T HA 0.196 4.546 4.350 -0.000 0.000 0.252 40 T C 0.691 175.447 174.700 0.094 0.000 1.047 40 T CA 0.686 62.827 62.100 0.067 0.000 1.140 40 T CB -0.199 68.705 68.868 0.059 0.000 0.885 40 T HN 0.712 nan 8.240 nan 0.000 0.464 41 Q N -0.673 119.217 119.800 0.149 0.000 2.575 41 Q HA 0.563 4.903 4.340 -0.000 0.000 0.290 41 Q C -1.898 174.261 176.000 0.265 0.000 0.963 41 Q CA -1.047 54.877 55.803 0.202 0.000 0.783 41 Q CB 1.341 30.207 28.738 0.214 0.000 1.467 41 Q HN -0.023 nan 8.270 nan 0.000 0.402 42 T N 1.920 116.613 114.554 0.232 0.000 2.807 42 T HA 0.772 5.122 4.350 -0.000 0.000 0.279 42 T C -1.139 173.711 174.700 0.251 0.000 0.993 42 T CA -0.320 61.832 62.100 0.087 0.000 0.970 42 T CB 0.390 69.263 68.868 0.009 0.000 0.950 42 T HN 0.478 nan 8.240 nan 0.000 0.441 43 F N 0.830 120.785 119.950 0.009 0.000 3.262 43 F HA 0.790 5.317 4.527 -0.000 0.000 0.327 43 F C -1.764 174.047 175.800 0.017 0.000 1.206 43 F CA -1.614 56.396 58.000 0.016 0.000 0.930 43 F CB 0.696 39.707 39.000 0.020 0.000 1.513 43 F HN 0.293 nan 8.300 nan 0.000 0.519 44 L N 0.902 122.254 121.223 0.216 0.000 2.303 44 L HA 0.928 5.268 4.340 -0.000 0.000 0.266 44 L C -0.774 176.218 176.870 0.203 0.000 1.011 44 L CA -1.346 53.556 54.840 0.104 0.000 0.818 44 L CB 1.907 44.031 42.059 0.108 0.000 1.326 44 L HN 0.946 nan 8.230 nan 0.000 0.435 45 A N 0.328 123.235 122.820 0.145 0.000 2.408 45 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 45 A C -0.802 176.890 177.584 0.180 0.000 1.040 45 A CA -0.401 51.773 52.037 0.230 0.000 0.707 45 A CB 1.560 20.718 19.000 0.264 0.000 1.235 45 A HN 0.580 nan 8.150 nan 0.000 0.418 46 T N 1.203 115.890 114.554 0.222 0.000 2.824 46 T HA 0.421 4.771 4.350 -0.000 0.000 0.280 46 T C -0.299 174.543 174.700 0.237 0.000 0.995 46 T CA -0.246 61.964 62.100 0.183 0.000 1.009 46 T CB 0.865 69.827 68.868 0.158 0.000 0.955 46 T HN 0.661 nan 8.240 nan 0.000 0.452 47 C N 4.401 123.801 119.300 0.167 0.000 2.256 47 C HA 0.527 4.987 4.460 -0.000 0.000 0.333 47 C C 0.345 175.446 174.990 0.184 0.000 1.183 47 C CA -0.891 58.229 59.018 0.170 0.000 1.692 47 C CB -2.003 25.793 27.740 0.093 0.000 2.274 47 C HN 0.716 nan 8.230 nan 0.000 0.509 48 I N 3.952 124.703 120.570 0.302 0.000 2.436 48 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 48 I C -0.151 176.121 176.117 0.258 0.000 1.010 48 I CA -0.283 61.161 61.300 0.241 0.000 1.098 48 I CB 1.208 39.339 38.000 0.218 0.000 1.266 48 I HN 0.568 nan 8.210 nan 0.000 0.434 49 N N 4.974 123.768 118.700 0.157 0.000 2.714 49 N HA -0.203 4.537 4.740 -0.000 0.000 0.252 49 N C 0.865 176.459 175.510 0.140 0.000 1.014 49 N CA 1.438 54.571 53.050 0.139 0.000 0.735 49 N CB -0.911 37.661 38.487 0.142 0.000 0.924 49 N HN 1.151 nan 8.380 nan 0.000 0.540 50 G N -3.327 105.540 108.800 0.111 0.000 2.162 50 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 50 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 50 G C -0.015 174.927 174.900 0.069 0.000 0.976 50 G CA 0.433 45.583 45.100 0.083 0.000 0.655 50 G HN 0.588 nan 8.290 nan 0.000 0.533 51 V N -0.161 119.797 119.914 0.074 0.000 2.680 51 V HA 0.608 4.728 4.120 -0.000 0.000 0.309 51 V C 0.413 176.443 176.094 -0.107 0.000 1.052 51 V CA -0.471 61.775 62.300 -0.090 0.000 0.908 51 V CB 2.002 33.658 31.823 -0.278 0.000 1.001 51 V HN 0.602 nan 8.190 nan 0.000 0.431 52 C N 5.804 125.050 119.300 -0.090 0.000 2.176 52 C HA 0.575 5.035 4.460 -0.000 0.000 0.329 52 C C -0.415 174.627 174.990 0.086 0.000 1.113 52 C CA -0.927 58.151 59.018 0.101 0.000 1.562 52 C CB -1.453 26.414 27.740 0.212 0.000 2.040 52 C HN 0.812 nan 8.230 nan 0.000 0.460 53 W N 3.836 125.235 121.300 0.165 0.000 2.303 53 W HA 0.608 5.268 4.660 0.000 0.000 0.334 53 W C 0.775 177.363 176.519 0.116 0.000 1.197 53 W CA 0.069 57.465 57.345 0.084 0.000 1.262 53 W CB 1.279 30.768 29.460 0.049 0.000 1.153 53 W HN 0.626 nan 8.180 nan 0.000 0.596 54 T N -0.122 114.621 114.554 0.315 0.000 2.718 54 T HA 0.379 4.729 4.350 -0.000 0.000 0.306 54 T C -1.229 173.539 174.700 0.113 0.000 1.485 54 T CA -0.851 61.406 62.100 0.261 0.000 0.997 54 T CB 0.410 69.527 68.868 0.416 0.000 1.504 54 T HN 0.459 nan 8.240 nan 0.000 0.497 55 V N 3.133 123.029 119.914 -0.031 0.000 2.521 55 V HA 0.342 4.462 4.120 -0.000 0.000 0.286 55 V C 1.205 177.135 176.094 -0.273 0.000 1.034 55 V CA -0.168 61.982 62.300 -0.250 0.000 1.045 55 V CB 0.009 31.401 31.823 -0.719 0.000 0.974 55 V HN 0.930 nan 8.190 nan 0.000 0.480 56 Y N 5.041 125.220 120.300 -0.201 0.000 2.207 56 Y HA -0.247 4.303 4.550 -0.000 0.000 0.287 56 Y C 2.457 178.273 175.900 -0.140 0.000 1.156 56 Y CA 2.389 60.413 58.100 -0.126 0.000 1.182 56 Y CB -0.238 38.194 38.460 -0.047 0.000 0.979 56 Y HN 0.919 nan 8.280 nan 0.000 0.521 57 H N -2.361 116.689 119.070 -0.034 0.000 2.567 57 H HA 0.097 4.653 4.556 -0.000 0.000 0.276 57 H C 1.675 176.810 175.328 -0.321 0.000 1.016 57 H CA 0.891 56.858 56.048 -0.135 0.000 1.186 57 H CB -0.240 29.479 29.762 -0.073 0.000 1.351 57 H HN 0.491 nan 8.280 nan 0.000 0.605 58 G N 0.199 108.599 108.800 -0.667 0.000 2.828 58 G HA2 0.196 4.156 3.960 -0.000 0.000 0.201 58 G HA3 0.196 4.156 3.960 -0.000 0.000 0.201 58 G C 1.717 176.336 174.900 -0.469 0.000 1.102 58 G CA 0.365 44.849 45.100 -1.026 0.000 0.815 58 G HN 0.473 nan 8.290 nan 0.000 0.590 59 A N 0.015 122.711 122.820 -0.208 0.000 2.072 59 A HA 0.497 4.817 4.320 -0.000 0.000 0.216 59 A C 1.978 179.515 177.584 -0.079 0.000 1.156 59 A CA 1.538 53.665 52.037 0.150 0.000 0.701 59 A CB -0.742 18.444 19.000 0.309 0.000 0.816 59 A HN 1.710 nan 8.150 nan 0.000 0.458 60 G N -0.469 108.064 108.800 -0.444 0.000 2.583 60 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.292 60 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.292 60 G C 0.730 175.382 174.900 -0.412 0.000 1.203 60 G CA 1.553 46.261 45.100 -0.653 0.000 0.987 60 G HN 1.334 nan 8.290 nan 0.000 0.554 61 T N -1.129 113.343 114.554 -0.136 0.000 3.215 61 T HA 0.523 4.873 4.350 -0.000 0.000 0.271 61 T C 0.892 175.638 174.700 0.078 0.000 1.012 61 T CA 0.268 62.377 62.100 0.015 0.000 0.899 61 T CB 0.120 69.029 68.868 0.070 0.000 1.089 61 T HN 0.724 nan 8.240 nan 0.000 0.552 62 R N 2.183 122.748 120.500 0.109 0.000 2.784 62 R HA 0.370 4.710 4.340 -0.000 0.000 0.266 62 R C 0.608 177.092 176.300 0.308 0.000 1.044 62 R CA 0.071 56.272 56.100 0.169 0.000 1.151 62 R CB 0.182 30.582 30.300 0.166 0.000 1.037 62 R HN 0.466 nan 8.270 nan 0.000 0.478 63 T N -1.075 113.599 114.554 0.199 0.000 2.902 63 T HA 0.448 4.798 4.350 -0.000 0.000 0.280 63 T C 0.371 175.044 174.700 -0.045 0.000 0.992 63 T CA -0.830 61.378 62.100 0.180 0.000 1.015 63 T CB 1.072 69.975 68.868 0.059 0.000 1.044 63 T HN 0.463 nan 8.240 nan 0.000 0.520 64 I N 1.292 121.632 120.570 -0.384 0.000 2.377 64 I HA 0.552 4.722 4.170 -0.000 0.000 0.293 64 I C 0.395 176.284 176.117 -0.380 0.000 0.987 64 I CA -1.166 59.709 61.300 -0.707 0.000 1.185 64 I CB 0.978 38.044 38.000 -1.556 0.000 1.341 64 I HN 0.972 nan 8.210 nan 0.000 0.455 65 A N 5.960 128.604 122.820 -0.292 0.000 2.524 65 A HA 0.441 4.761 4.320 -0.000 0.000 0.250 65 A C 0.100 177.571 177.584 -0.189 0.000 1.078 65 A CA 0.337 52.260 52.037 -0.190 0.000 0.761 65 A CB -0.109 18.800 19.000 -0.152 0.000 1.012 65 A HN 0.794 nan 8.150 nan 0.000 0.500 66 S N 1.912 117.528 115.700 -0.140 0.000 2.704 66 S HA 0.731 5.201 4.470 -0.000 0.000 0.296 66 S C -2.616 171.935 174.600 -0.082 0.000 1.138 66 S CA -1.272 56.856 58.200 -0.118 0.000 0.875 66 S CB 1.511 64.642 63.200 -0.115 0.000 1.151 66 S HN 0.217 nan 8.310 nan 0.000 0.500 67 P HA 0.105 nan 4.420 nan 0.000 0.228 67 P C 0.250 177.524 177.300 -0.043 0.000 1.151 67 P CA 0.945 64.014 63.100 -0.051 0.000 0.770 67 P CB -0.010 31.664 31.700 -0.044 0.000 0.786 68 K N -0.844 119.528 120.400 -0.046 0.000 2.455 68 K HA 0.410 4.730 4.320 -0.000 0.000 0.206 68 K C 0.669 177.246 176.600 -0.038 0.000 1.027 68 K CA 0.067 56.332 56.287 -0.037 0.000 1.113 68 K CB 0.567 33.047 32.500 -0.033 0.000 0.850 68 K HN 0.096 nan 8.250 nan 0.000 0.503 69 G N 2.145 110.918 108.800 -0.046 0.000 2.631 69 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.504 69 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.504 69 G C -3.053 171.813 174.900 -0.057 0.000 1.306 69 G CA -1.301 43.773 45.100 -0.045 0.000 0.897 69 G HN -0.111 nan 8.290 nan 0.000 0.520 70 P HA 0.399 nan 4.420 nan 0.000 0.268 70 P C -0.103 177.170 177.300 -0.045 0.000 1.205 70 P CA -0.270 62.795 63.100 -0.058 0.000 0.771 70 P CB 1.088 32.768 31.700 -0.033 0.000 0.858 71 V N 5.488 125.365 119.914 -0.063 0.000 2.417 71 V HA 0.291 4.411 4.120 -0.000 0.000 0.291 71 V C 0.602 176.752 176.094 0.093 0.000 1.024 71 V CA -0.598 61.694 62.300 -0.014 0.000 0.861 71 V CB 1.127 32.919 31.823 -0.051 0.000 0.985 71 V HN 0.407 nan 8.190 nan 0.000 0.436 72 I N 3.745 124.374 120.570 0.099 0.000 2.779 72 I HA 0.164 4.334 4.170 -0.000 0.000 0.285 72 I C 0.750 176.976 176.117 0.181 0.000 1.134 72 I CA -0.196 61.179 61.300 0.126 0.000 1.398 72 I CB 0.462 38.486 38.000 0.041 0.000 1.404 72 I HN 0.603 nan 8.210 nan 0.000 0.587 73 Q N 4.153 124.018 119.800 0.108 0.000 2.352 73 Q HA 0.141 4.481 4.340 -0.000 0.000 0.260 73 Q C 0.523 176.395 176.000 -0.212 0.000 0.976 73 Q CA 0.089 55.811 55.803 -0.136 0.000 0.881 73 Q CB 1.229 29.794 28.738 -0.289 0.000 1.235 73 Q HN 0.632 nan 8.270 nan 0.000 0.419 74 M N 0.897 120.268 119.600 -0.382 0.000 2.248 74 M HA 0.017 4.497 4.480 -0.000 0.000 0.265 74 M C -0.416 175.382 176.300 -0.837 0.000 1.079 74 M CA 1.235 56.133 55.300 -0.671 0.000 1.150 74 M CB 0.469 32.472 32.600 -0.995 0.000 1.366 74 M HN 0.518 nan 8.290 nan 0.000 0.433 75 Y N -0.844 119.323 120.300 -0.221 0.000 2.512 75 Y HA 0.494 5.044 4.550 -0.000 0.000 0.348 75 Y C -0.469 175.365 175.900 -0.111 0.000 0.990 75 Y CA -1.253 56.774 58.100 -0.121 0.000 1.033 75 Y CB 1.684 40.103 38.460 -0.069 0.000 1.259 75 Y HN -0.216 nan 8.280 nan 0.000 0.461 76 T N 2.571 117.199 114.554 0.124 0.000 2.993 76 T HA 0.355 4.705 4.350 -0.000 0.000 0.312 76 T C -1.469 173.268 174.700 0.061 0.000 1.115 76 T CA -1.035 61.119 62.100 0.090 0.000 1.027 76 T CB 1.340 70.252 68.868 0.074 0.000 1.116 76 T HN 0.568 nan 8.240 nan 0.000 0.464 77 N N 2.610 121.308 118.700 -0.005 0.000 2.732 77 N HA 0.129 4.869 4.740 -0.000 0.000 0.247 77 N C 0.845 176.193 175.510 -0.269 0.000 1.305 77 N CA -0.182 52.814 53.050 -0.090 0.000 0.762 77 N CB 1.168 39.652 38.487 -0.005 0.000 1.361 77 N HN 0.320 nan 8.380 nan 0.000 0.545 78 V N 1.192 120.798 119.914 -0.513 0.000 2.453 78 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 78 V C 1.619 177.503 176.094 -0.350 0.000 1.068 78 V CA 1.665 63.496 62.300 -0.781 0.000 1.070 78 V CB -0.127 31.280 31.823 -0.693 0.000 0.664 78 V HN 0.543 nan 8.190 nan 0.000 0.461 79 D N -0.644 119.632 120.400 -0.208 0.000 2.162 79 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 79 D C 2.289 178.535 176.300 -0.091 0.000 0.964 79 D CA 0.772 54.698 54.000 -0.123 0.000 0.847 79 D CB -0.102 40.642 40.800 -0.094 0.000 0.988 79 D HN 0.407 nan 8.370 nan 0.000 0.480 80 Q N 0.615 120.365 119.800 -0.084 0.000 2.435 80 Q HA -0.073 4.267 4.340 -0.000 0.000 0.207 80 Q C -0.005 175.974 176.000 -0.034 0.000 0.956 80 Q CA 0.438 56.204 55.803 -0.062 0.000 0.917 80 Q CB -0.007 28.694 28.738 -0.063 0.000 0.997 80 Q HN 0.224 nan 8.270 nan 0.000 0.497 81 D N -0.703 119.678 120.400 -0.032 0.000 2.835 81 D HA -0.166 4.474 4.640 -0.000 0.000 0.230 81 D C -1.252 175.107 176.300 0.099 0.000 1.130 81 D CA 0.377 54.410 54.000 0.056 0.000 0.738 81 D CB -1.194 39.665 40.800 0.098 0.000 1.090 81 D HN 0.180 nan 8.370 nan 0.000 0.433 82 L N -0.754 120.528 121.223 0.098 0.000 2.354 82 L HA 0.840 5.180 4.340 -0.000 0.000 0.264 82 L C 0.200 177.199 176.870 0.215 0.000 1.008 82 L CA -1.135 53.806 54.840 0.168 0.000 0.819 82 L CB 2.185 44.343 42.059 0.165 0.000 1.339 82 L HN 0.041 nan 8.230 nan 0.000 0.420 83 V N -1.342 118.674 119.914 0.169 0.000 3.147 83 V HA 1.049 5.169 4.120 -0.000 0.000 0.306 83 V C -0.790 175.139 176.094 -0.276 0.000 1.209 83 V CA -0.302 61.945 62.300 -0.088 0.000 1.023 83 V CB 1.921 33.550 31.823 -0.323 0.000 1.059 83 V HN 0.810 nan 8.190 nan 0.000 0.435 84 G N 1.878 110.310 108.800 -0.612 0.000 2.746 84 G HA2 0.654 4.614 3.960 -0.000 0.000 0.297 84 G HA3 0.654 4.614 3.960 -0.000 0.000 0.297 84 G C -1.711 172.786 174.900 -0.671 0.000 1.426 84 G CA -0.578 44.037 45.100 -0.808 0.000 0.989 84 G HN 0.804 nan 8.290 nan 0.000 0.520 85 W N 0.197 121.341 121.300 -0.261 0.000 2.820 85 W HA 0.449 5.109 4.660 -0.000 0.000 0.350 85 W C -2.449 173.952 176.519 -0.197 0.000 1.116 85 W CA -2.041 55.187 57.345 -0.195 0.000 1.146 85 W CB 1.846 31.234 29.460 -0.121 0.000 1.433 85 W HN 0.263 nan 8.180 nan 0.000 0.561 86 P HA 0.074 nan 4.420 nan 0.000 0.268 86 P C -0.179 177.148 177.300 0.045 0.000 1.204 86 P CA 0.345 63.459 63.100 0.023 0.000 0.768 86 P CB 0.361 32.065 31.700 0.007 0.000 0.842 87 A N 6.466 129.304 122.820 0.030 0.000 2.567 87 A HA 0.209 4.529 4.320 -0.000 0.000 0.240 87 A C -1.697 175.891 177.584 0.007 0.000 1.053 87 A CA -0.671 51.386 52.037 0.033 0.000 0.755 87 A CB -1.223 17.800 19.000 0.038 0.000 0.978 87 A HN 0.429 nan 8.150 nan 0.000 0.507 88 P HA 0.029 nan 4.420 nan 0.000 0.269 88 P C -0.649 176.635 177.300 -0.025 0.000 1.215 88 P CA -0.087 62.990 63.100 -0.039 0.000 0.780 88 P CB 0.422 32.080 31.700 -0.070 0.000 0.898 89 Q N 0.812 120.594 119.800 -0.029 0.000 2.271 89 Q HA 0.270 4.610 4.340 -0.000 0.000 0.273 89 Q C 1.390 177.378 176.000 -0.020 0.000 1.051 89 Q CA 1.240 57.032 55.803 -0.020 0.000 0.901 89 Q CB 0.228 28.953 28.738 -0.021 0.000 1.174 89 Q HN 0.936 nan 8.270 nan 0.000 0.385 90 G N 2.005 110.797 108.800 -0.013 0.000 2.253 90 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.209 90 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.209 90 G C 0.297 175.189 174.900 -0.012 0.000 0.997 90 G CA 0.158 45.250 45.100 -0.012 0.000 0.640 90 G HN 0.716 nan 8.290 nan 0.000 0.496 91 S N 0.249 115.942 115.700 -0.012 0.000 2.603 91 S HA 0.759 5.229 4.470 -0.000 0.000 0.268 91 S C 0.183 174.781 174.600 -0.003 0.000 1.317 91 S CA -0.281 57.913 58.200 -0.011 0.000 1.012 91 S CB 1.624 64.820 63.200 -0.006 0.000 0.926 91 S HN 0.560 nan 8.310 nan 0.000 0.539 92 R N 0.842 121.339 120.500 -0.006 0.000 2.514 92 R HA 0.567 4.907 4.340 -0.000 0.000 0.301 92 R C -0.628 175.675 176.300 0.004 0.000 0.962 92 R CA -0.516 55.581 56.100 -0.004 0.000 0.882 92 R CB 1.974 32.265 30.300 -0.016 0.000 1.143 92 R HN 0.653 nan 8.270 nan 0.000 0.452 93 S N 2.253 117.961 115.700 0.013 0.000 2.608 93 S HA 0.476 4.946 4.470 -0.000 0.000 0.291 93 S C 0.130 174.731 174.600 0.001 0.000 1.146 93 S CA -0.741 57.476 58.200 0.029 0.000 1.043 93 S CB 1.014 64.247 63.200 0.055 0.000 1.037 93 S HN 0.308 nan 8.310 nan 0.000 0.520 94 L N 1.184 122.411 121.223 0.007 0.000 2.448 94 L HA 0.557 4.897 4.340 -0.000 0.000 0.258 94 L C 0.302 177.158 176.870 -0.024 0.000 1.104 94 L CA -0.540 54.271 54.840 -0.048 0.000 0.800 94 L CB 1.003 43.041 42.059 -0.035 0.000 1.241 94 L HN 0.492 nan 8.230 nan 0.000 0.472 95 T N 0.387 114.897 114.554 -0.073 0.000 2.863 95 T HA 0.398 4.748 4.350 -0.000 0.000 0.285 95 T C -2.554 172.228 174.700 0.137 0.000 1.009 95 T CA -1.198 60.933 62.100 0.052 0.000 0.989 95 T CB 2.152 71.088 68.868 0.113 0.000 1.004 95 T HN 0.241 nan 8.240 nan 0.000 0.455 96 P HA 0.104 nan 4.420 nan 0.000 0.267 96 P C -0.343 177.040 177.300 0.139 0.000 1.200 96 P CA -0.497 62.658 63.100 0.092 0.000 0.772 96 P CB 0.344 32.067 31.700 0.040 0.000 0.855 97 C N 3.756 123.114 119.300 0.096 0.000 2.610 97 C HA 0.157 4.617 4.460 -0.000 0.000 0.382 97 C C 0.879 175.861 174.990 -0.013 0.000 1.287 97 C CA 0.155 59.203 59.018 0.049 0.000 1.640 97 C CB -2.032 25.734 27.740 0.043 0.000 2.335 97 C HN 0.617 nan 8.230 nan 0.000 0.577 98 T N 2.225 116.736 114.554 -0.072 0.000 3.540 98 T HA 0.332 4.682 4.350 -0.000 0.000 0.269 98 T C 0.601 175.256 174.700 -0.075 0.000 1.481 98 T CA -0.051 62.012 62.100 -0.062 0.000 1.224 98 T CB -0.527 68.303 68.868 -0.063 0.000 1.192 98 T HN 1.128 nan 8.240 nan 0.000 0.756 99 C N -1.932 117.336 119.300 -0.052 0.000 4.214 99 C HA 0.578 5.038 4.460 -0.000 0.000 0.336 99 C C 1.480 176.457 174.990 -0.021 0.000 2.348 99 C CA -0.332 58.660 59.018 -0.043 0.000 1.505 99 C CB -0.868 26.836 27.740 -0.060 0.000 2.638 99 C HN 1.059 nan 8.230 nan 0.000 0.514 100 G N 3.003 111.796 108.800 -0.012 0.000 2.412 100 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.297 100 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.297 100 G C -0.002 174.898 174.900 0.000 0.000 0.965 100 G CA 0.868 45.968 45.100 -0.000 0.000 1.134 100 G HN 1.120 nan 8.290 nan 0.000 0.511 101 S N -0.208 115.491 115.700 -0.002 0.000 2.564 101 S HA 0.401 4.871 4.470 -0.000 0.000 0.278 101 S C 1.669 176.262 174.600 -0.012 0.000 1.333 101 S CA 0.049 58.247 58.200 -0.004 0.000 1.048 101 S CB 1.515 64.718 63.200 0.004 0.000 0.900 101 S HN 1.050 nan 8.310 nan 0.000 0.505 102 S N 0.917 116.608 115.700 -0.015 0.000 2.470 102 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 102 S C -0.194 174.370 174.600 -0.061 0.000 1.006 102 S CA 0.073 58.261 58.200 -0.020 0.000 0.934 102 S CB -0.295 62.898 63.200 -0.011 0.000 0.778 102 S HN 0.690 nan 8.310 nan 0.000 0.517 103 D N 1.455 121.800 120.400 -0.091 0.000 2.359 103 D HA 0.564 5.204 4.640 -0.000 0.000 0.230 103 D C -0.748 175.342 176.300 -0.350 0.000 1.118 103 D CA -0.190 53.687 54.000 -0.206 0.000 0.844 103 D CB 1.095 41.799 40.800 -0.160 0.000 1.059 103 D HN 0.252 nan 8.370 nan 0.000 0.493 104 L N 2.208 123.161 121.223 -0.450 0.000 2.334 104 L HA 0.553 4.893 4.340 -0.000 0.000 0.270 104 L C -0.924 175.504 176.870 -0.737 0.000 1.018 104 L CA -1.123 53.443 54.840 -0.457 0.000 0.811 104 L CB 0.985 42.854 42.059 -0.317 0.000 1.271 104 L HN 0.325 nan 8.230 nan 0.000 0.443 105 Y N 1.712 121.968 120.300 -0.073 0.000 2.326 105 Y HA 0.412 4.962 4.550 -0.000 0.000 0.329 105 Y C -0.398 175.456 175.900 -0.076 0.000 0.973 105 Y CA -0.698 57.367 58.100 -0.057 0.000 1.162 105 Y CB 1.825 40.266 38.460 -0.032 0.000 1.147 105 Y HN 0.277 nan 8.280 nan 0.000 0.456 106 L N 4.828 126.063 121.223 0.020 0.000 2.290 106 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 106 L C -0.884 175.988 176.870 0.003 0.000 1.078 106 L CA -0.449 54.367 54.840 -0.041 0.000 0.815 106 L CB 0.778 42.752 42.059 -0.141 0.000 1.162 106 L HN 0.401 nan 8.230 nan 0.000 0.435 107 V N 4.869 124.782 119.914 -0.002 0.000 2.348 107 V HA 0.373 4.493 4.120 -0.000 0.000 0.270 107 V C 0.699 176.782 176.094 -0.018 0.000 1.037 107 V CA -0.262 62.044 62.300 0.010 0.000 0.872 107 V CB 0.807 32.635 31.823 0.008 0.000 1.002 107 V HN 0.950 nan 8.190 nan 0.000 0.464 108 T N 2.173 116.719 114.554 -0.013 0.000 2.816 108 T HA 0.230 4.580 4.350 -0.000 0.000 0.282 108 T C 1.194 175.824 174.700 -0.118 0.000 0.993 108 T CA -0.409 61.638 62.100 -0.088 0.000 0.994 108 T CB 0.970 69.778 68.868 -0.100 0.000 1.025 108 T HN 0.579 nan 8.240 nan 0.000 0.529 109 R N -0.337 120.003 120.500 -0.267 0.000 2.193 109 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 109 R C 1.234 177.311 176.300 -0.370 0.000 1.110 109 R CA 1.199 57.094 56.100 -0.341 0.000 0.988 109 R CB -0.333 29.679 30.300 -0.479 0.000 0.871 109 R HN 0.745 nan 8.270 nan 0.000 0.458 110 H N -0.639 118.416 119.070 -0.025 0.000 2.524 110 H HA 0.227 4.783 4.556 -0.000 0.000 0.280 110 H C 0.650 176.017 175.328 0.064 0.000 1.018 110 H CA 0.587 56.657 56.048 0.035 0.000 1.165 110 H CB 0.668 30.478 29.762 0.081 0.000 1.411 110 H HN 0.302 nan 8.280 nan 0.000 0.569 111 A N 1.303 124.176 122.820 0.089 0.000 2.869 111 A HA -0.184 4.136 4.320 -0.000 0.000 0.280 111 A C -0.673 176.979 177.584 0.113 0.000 1.458 111 A CA 0.714 52.797 52.037 0.078 0.000 0.776 111 A CB -1.826 17.224 19.000 0.083 0.000 1.028 111 A HN 0.348 nan 8.150 nan 0.000 0.547 112 D N -0.474 120.019 120.400 0.155 0.000 2.192 112 D HA 0.521 5.161 4.640 -0.000 0.000 0.246 112 D C -0.077 176.298 176.300 0.125 0.000 1.042 112 D CA -0.186 53.914 54.000 0.167 0.000 0.847 112 D CB 1.866 42.837 40.800 0.285 0.000 1.186 112 D HN 0.214 nan 8.370 nan 0.000 0.461 113 V N 3.693 123.661 119.914 0.090 0.000 2.318 113 V HA 0.311 4.431 4.120 -0.000 0.000 0.271 113 V C 0.414 176.577 176.094 0.115 0.000 1.030 113 V CA -0.698 61.653 62.300 0.085 0.000 0.844 113 V CB 0.349 32.192 31.823 0.034 0.000 1.015 113 V HN 0.364 nan 8.190 nan 0.000 0.460 114 I N 3.999 124.644 120.570 0.125 0.000 2.441 114 I HA 0.691 4.861 4.170 -0.000 0.000 0.295 114 I C -2.523 173.666 176.117 0.120 0.000 0.994 114 I CA -2.641 58.726 61.300 0.112 0.000 1.144 114 I CB 2.440 40.488 38.000 0.080 0.000 1.314 114 I HN 0.323 nan 8.210 nan 0.000 0.445 115 P HA 0.149 nan 4.420 nan 0.000 0.276 115 P C -0.637 176.606 177.300 -0.095 0.000 1.230 115 P CA -0.058 63.034 63.100 -0.013 0.000 0.776 115 P CB 1.767 33.508 31.700 0.069 0.000 0.888 116 V N 1.835 121.632 119.914 -0.195 0.000 2.789 116 V HA 0.695 4.815 4.120 -0.000 0.000 0.311 116 V C -0.622 175.386 176.094 -0.143 0.000 1.073 116 V CA -1.243 60.985 62.300 -0.120 0.000 0.921 116 V CB 2.263 34.035 31.823 -0.086 0.000 1.009 116 V HN 0.322 nan 8.190 nan 0.000 0.426 117 R N 3.331 123.790 120.500 -0.068 0.000 2.207 117 R HA 0.517 4.857 4.340 -0.000 0.000 0.334 117 R C -0.032 176.269 176.300 0.002 0.000 1.013 117 R CA -0.596 55.473 56.100 -0.052 0.000 0.858 117 R CB 0.625 30.907 30.300 -0.029 0.000 1.094 117 R HN 0.972 nan 8.270 nan 0.000 0.457 118 R N 2.651 123.157 120.500 0.009 0.000 2.538 118 R HA 0.049 4.389 4.340 -0.000 0.000 0.282 118 R C -0.134 176.205 176.300 0.064 0.000 1.009 118 R CA 0.627 56.778 56.100 0.085 0.000 1.063 118 R CB 0.515 30.866 30.300 0.086 0.000 0.945 118 R HN 0.511 nan 8.270 nan 0.000 0.414 119 R N 2.632 123.179 120.500 0.079 0.000 2.629 119 R HA 0.319 4.659 4.340 -0.000 0.000 0.408 119 R C -0.342 175.969 176.300 0.019 0.000 1.057 119 R CA 0.263 56.386 56.100 0.039 0.000 1.119 119 R CB 1.027 31.347 30.300 0.034 0.000 1.403 119 R HN 0.887 nan 8.270 nan 0.000 0.576 120 G N -0.166 108.649 108.800 0.024 0.000 2.361 120 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.305 120 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.305 120 G C -0.264 174.610 174.900 -0.044 0.000 1.367 120 G CA -0.714 44.375 45.100 -0.019 0.000 0.951 120 G HN -0.090 nan 8.290 nan 0.000 0.615 121 D N -0.279 120.073 120.400 -0.080 0.000 2.203 121 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 121 D C 2.034 178.127 176.300 -0.345 0.000 0.997 121 D CA 2.284 56.216 54.000 -0.113 0.000 0.863 121 D CB 0.045 40.781 40.800 -0.105 0.000 0.928 121 D HN 0.855 nan 8.370 nan 0.000 0.458 122 S N -1.054 114.320 115.700 -0.545 0.000 2.977 122 S HA 0.318 4.788 4.470 -0.000 0.000 0.250 122 S C 0.187 174.203 174.600 -0.974 0.000 1.005 122 S CA -0.780 56.719 58.200 -1.169 0.000 1.081 122 S CB 1.143 63.952 63.200 -0.652 0.000 1.018 122 S HN -0.104 nan 8.310 nan 0.000 0.539 123 R N 0.229 120.452 120.500 -0.461 0.000 2.774 123 R HA 0.831 5.171 4.340 -0.000 0.000 0.272 123 R C -0.673 175.801 176.300 0.288 0.000 1.000 123 R CA -0.235 55.863 56.100 -0.004 0.000 0.906 123 R CB 1.712 31.999 30.300 -0.022 0.000 1.227 123 R HN 0.411 nan 8.270 nan 0.000 0.468 124 G N 0.063 109.023 108.800 0.267 0.000 2.761 124 G HA2 0.298 4.258 3.960 -0.000 0.000 0.296 124 G HA3 0.298 4.258 3.960 -0.000 0.000 0.296 124 G C -1.194 173.772 174.900 0.110 0.000 1.416 124 G CA -0.330 44.883 45.100 0.189 0.000 1.105 124 G HN 0.323 nan 8.290 nan 0.000 0.565 125 S N 0.716 116.452 115.700 0.060 0.000 2.528 125 S HA 0.251 4.721 4.470 -0.000 0.000 0.277 125 S C 0.299 174.914 174.600 0.024 0.000 1.297 125 S CA -0.473 57.752 58.200 0.042 0.000 1.052 125 S CB 1.081 64.297 63.200 0.026 0.000 0.917 125 S HN 0.497 nan 8.310 nan 0.000 0.492 126 L N 5.267 126.509 121.223 0.031 0.000 2.433 126 L HA 0.178 4.518 4.340 -0.000 0.000 0.284 126 L C 0.825 177.700 176.870 0.008 0.000 1.120 126 L CA 0.103 54.953 54.840 0.016 0.000 0.879 126 L CB -0.271 41.806 42.059 0.031 0.000 1.232 126 L HN 0.632 nan 8.230 nan 0.000 0.454 127 L N 2.527 123.747 121.223 -0.004 0.000 2.270 127 L HA -0.181 4.159 4.340 -0.000 0.000 0.217 127 L C 0.839 177.709 176.870 0.001 0.000 1.107 127 L CA 1.353 56.191 54.840 -0.003 0.000 0.772 127 L CB -0.558 41.498 42.059 -0.006 0.000 0.902 127 L HN 0.666 nan 8.230 nan 0.000 0.439 128 S N 0.002 115.701 115.700 -0.000 0.000 2.652 128 S HA 0.352 4.822 4.470 -0.000 0.000 0.252 128 S C -2.486 172.110 174.600 -0.007 0.000 1.219 128 S CA -1.139 57.056 58.200 -0.008 0.000 1.151 128 S CB 1.431 64.620 63.200 -0.019 0.000 1.080 128 S HN -0.040 nan 8.310 nan 0.000 0.481 129 P HA 0.117 nan 4.420 nan 0.000 0.262 129 P C -0.583 176.720 177.300 0.005 0.000 1.182 129 P CA -0.158 62.952 63.100 0.015 0.000 0.761 129 P CB 0.554 32.265 31.700 0.018 0.000 0.795 130 R N 3.166 123.686 120.500 0.032 0.000 2.854 130 R HA 0.594 4.934 4.340 -0.000 0.000 0.271 130 R C -2.488 173.867 176.300 0.091 0.000 0.996 130 R CA -2.532 53.587 56.100 0.032 0.000 0.961 130 R CB 0.367 30.712 30.300 0.074 0.000 1.182 130 R HN 0.276 nan 8.270 nan 0.000 0.479 131 P HA 0.161 nan 4.420 nan 0.000 0.274 131 P C 1.016 178.415 177.300 0.165 0.000 1.231 131 P CA -0.492 62.675 63.100 0.111 0.000 0.790 131 P CB 0.600 32.357 31.700 0.096 0.000 0.951 132 I N 1.448 122.098 120.570 0.134 0.000 2.194 132 I HA -0.251 3.919 4.170 -0.000 0.000 0.246 132 I C 2.159 178.368 176.117 0.154 0.000 1.093 132 I CA 2.223 63.609 61.300 0.145 0.000 1.355 132 I CB -1.713 36.353 38.000 0.111 0.000 1.046 132 I HN 0.402 nan 8.210 nan 0.000 0.413 133 S N 0.501 116.284 115.700 0.138 0.000 2.387 133 S HA -0.315 4.155 4.470 -0.000 0.000 0.230 133 S C 2.159 176.858 174.600 0.165 0.000 1.035 133 S CA 1.540 59.820 58.200 0.134 0.000 1.014 133 S CB -1.314 61.953 63.200 0.112 0.000 0.836 133 S HN 0.542 nan 8.310 nan 0.000 0.466 134 Y N 1.619 121.976 120.300 0.095 0.000 2.242 134 Y HA 0.137 4.687 4.550 -0.000 0.000 0.291 134 Y C 1.924 177.942 175.900 0.196 0.000 1.137 134 Y CA 0.910 59.076 58.100 0.110 0.000 1.181 134 Y CB -0.435 38.053 38.460 0.046 0.000 0.989 134 Y HN 0.231 nan 8.280 nan 0.000 0.527 135 L N 1.038 122.243 121.223 -0.031 0.000 2.395 135 L HA 0.019 4.359 4.340 -0.000 0.000 0.218 135 L C 0.993 177.925 176.870 0.103 0.000 1.130 135 L CA 0.894 55.704 54.840 -0.051 0.000 0.826 135 L CB -1.016 41.126 42.059 0.138 0.000 0.941 135 L HN 0.032 nan 8.230 nan 0.000 0.451 136 K N -0.519 119.950 120.400 0.115 0.000 2.489 136 K HA 0.249 4.569 4.320 -0.000 0.000 0.278 136 K C 1.172 177.828 176.600 0.093 0.000 1.000 136 K CA 0.900 57.268 56.287 0.135 0.000 1.012 136 K CB 0.096 32.668 32.500 0.120 0.000 0.903 136 K HN 0.288 nan 8.250 nan 0.000 0.485 137 G N 1.913 110.789 108.800 0.126 0.000 2.176 137 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 137 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 137 G C 0.488 175.449 174.900 0.101 0.000 0.979 137 G CA 0.463 45.621 45.100 0.097 0.000 0.641 137 G HN 0.582 nan 8.290 nan 0.000 0.530 138 S N 0.497 116.301 115.700 0.172 0.000 2.577 138 S HA 0.396 4.866 4.470 -0.000 0.000 0.219 138 S C 1.008 175.891 174.600 0.471 0.000 0.962 138 S CA 0.420 58.759 58.200 0.232 0.000 0.921 138 S CB 0.570 63.822 63.200 0.086 0.000 0.789 138 S HN 0.530 nan 8.310 nan 0.000 0.497 139 S N 1.564 117.468 115.700 0.341 0.000 2.516 139 S HA 0.429 4.899 4.470 -0.000 0.000 0.282 139 S C 1.371 176.094 174.600 0.205 0.000 1.286 139 S CA 0.502 58.789 58.200 0.146 0.000 1.066 139 S CB 0.655 63.855 63.200 -0.000 0.000 0.884 139 S HN 0.712 nan 8.310 nan 0.000 0.491 140 G N 2.607 111.513 108.800 0.176 0.000 2.195 140 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.224 140 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.224 140 G C 0.395 175.421 174.900 0.211 0.000 0.990 140 G CA -0.319 44.902 45.100 0.202 0.000 0.639 140 G HN 1.085 nan 8.290 nan 0.000 0.514 141 G N 0.754 109.693 108.800 0.232 0.000 2.606 141 G HA2 0.577 4.537 3.960 -0.000 0.000 0.252 141 G HA3 0.577 4.537 3.960 -0.000 0.000 0.252 141 G C -1.940 173.042 174.900 0.137 0.000 1.206 141 G CA -0.211 44.987 45.100 0.165 0.000 0.861 141 G HN 0.336 nan 8.290 nan 0.000 0.561 142 P HA 0.369 nan 4.420 nan 0.000 0.287 142 P C -1.031 176.267 177.300 -0.002 0.000 1.270 142 P CA -0.653 62.472 63.100 0.042 0.000 0.844 142 P CB 2.008 33.727 31.700 0.032 0.000 1.068 143 L N 2.959 124.144 121.223 -0.064 0.000 2.294 143 L HA 0.313 4.653 4.340 -0.000 0.000 0.283 143 L C -0.037 176.777 176.870 -0.093 0.000 1.015 143 L CA -0.609 54.140 54.840 -0.151 0.000 0.831 143 L CB 0.881 42.694 42.059 -0.410 0.000 1.217 143 L HN 0.215 nan 8.230 nan 0.000 0.420 144 L N 3.059 124.278 121.223 -0.006 0.000 2.360 144 L HA 0.525 4.865 4.340 -0.000 0.000 0.271 144 L C 0.282 177.216 176.870 0.108 0.000 1.057 144 L CA -0.482 54.396 54.840 0.063 0.000 0.803 144 L CB 1.358 43.476 42.059 0.099 0.000 1.207 144 L HN 0.726 nan 8.230 nan 0.000 0.445 145 C N 0.756 120.132 119.300 0.127 0.000 2.347 145 C HA 0.543 5.003 4.460 -0.000 0.000 0.366 145 C C -1.178 173.959 174.990 0.245 0.000 1.241 145 C CA -1.426 57.672 59.018 0.135 0.000 2.360 145 C CB 0.889 28.677 27.740 0.079 0.000 2.290 145 C HN 0.763 nan 8.230 nan 0.000 0.587 146 P HA -0.055 nan 4.420 nan 0.000 0.220 146 P C 1.290 178.657 177.300 0.111 0.000 1.144 146 P CA 2.602 65.835 63.100 0.222 0.000 0.800 146 P CB -0.110 31.703 31.700 0.189 0.000 0.772 147 A N -1.239 121.662 122.820 0.134 0.000 2.208 147 A HA 0.426 4.746 4.320 -0.000 0.000 0.209 147 A C 1.578 179.326 177.584 0.272 0.000 1.161 147 A CA 0.783 52.922 52.037 0.169 0.000 0.782 147 A CB -1.045 18.020 19.000 0.108 0.000 0.816 147 A HN 0.241 nan 8.150 nan 0.000 0.477 148 G N -0.870 108.050 108.800 0.200 0.000 2.140 148 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.211 148 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.211 148 G C -0.166 174.724 174.900 -0.017 0.000 1.013 148 G CA 0.137 45.284 45.100 0.077 0.000 0.705 148 G HN 0.716 nan 8.290 nan 0.000 0.508 149 H N -0.272 118.812 119.070 0.023 0.000 2.529 149 H HA 0.631 5.186 4.556 -0.000 0.000 0.348 149 H C 0.579 175.912 175.328 0.008 0.000 1.152 149 H CA -0.222 55.836 56.048 0.016 0.000 1.202 149 H CB 1.956 31.727 29.762 0.015 0.000 1.562 149 H HN 0.499 nan 8.280 nan 0.000 0.515 150 A N 2.318 125.188 122.820 0.082 0.000 2.492 150 A HA 0.202 4.522 4.320 -0.000 0.000 0.254 150 A C 0.854 178.455 177.584 0.027 0.000 1.091 150 A CA -0.234 51.824 52.037 0.035 0.000 0.768 150 A CB 0.151 19.160 19.000 0.016 0.000 1.028 150 A HN 0.542 nan 8.150 nan 0.000 0.498 151 V N 2.468 122.372 119.914 -0.017 0.000 3.048 151 V HA 0.422 4.542 4.120 -0.000 0.000 0.241 151 V C 1.256 177.342 176.094 -0.013 0.000 1.129 151 V CA 1.346 63.629 62.300 -0.028 0.000 1.128 151 V CB 0.019 31.785 31.823 -0.095 0.000 0.849 151 V HN 1.235 nan 8.190 nan 0.000 0.475 152 G N -0.528 108.227 108.800 -0.074 0.000 2.495 152 G HA2 0.543 4.503 3.960 -0.000 0.000 0.294 152 G HA3 0.543 4.503 3.960 -0.000 0.000 0.294 152 G C -2.514 172.400 174.900 0.023 0.000 1.397 152 G CA -0.512 44.615 45.100 0.044 0.000 0.790 152 G HN -0.100 nan 8.290 nan 0.000 0.486 153 L N 0.626 121.928 121.223 0.131 0.000 2.333 153 L HA 0.554 4.894 4.340 -0.000 0.000 0.280 153 L C -0.221 176.802 176.870 0.255 0.000 1.004 153 L CA -1.092 53.837 54.840 0.147 0.000 0.820 153 L CB 1.262 43.387 42.059 0.109 0.000 1.247 153 L HN 0.538 nan 8.230 nan 0.000 0.416 154 F N 3.854 123.861 119.950 0.095 0.000 2.602 154 F HA 0.076 4.603 4.527 -0.000 0.000 0.385 154 F C 1.280 177.170 175.800 0.150 0.000 1.063 154 F CA 0.728 58.805 58.000 0.129 0.000 1.233 154 F CB 0.360 39.410 39.000 0.084 0.000 1.067 154 F HN 0.670 nan 8.300 nan 0.000 0.564 155 R N 3.728 124.065 120.500 -0.271 0.000 2.197 155 R HA 0.601 4.941 4.340 -0.000 0.000 0.188 155 R C -0.683 175.342 176.300 -0.457 0.000 1.015 155 R CA 0.652 56.607 56.100 -0.242 0.000 1.132 155 R CB 0.343 30.631 30.300 -0.020 0.000 1.134 155 R HN 0.685 nan 8.270 nan 0.000 0.560 156 A N 0.277 122.798 122.820 -0.498 0.000 2.587 156 A HA 0.749 5.069 4.320 -0.000 0.000 0.293 156 A C -1.647 175.875 177.584 -0.103 0.000 1.087 156 A CA -0.473 51.356 52.037 -0.347 0.000 0.692 156 A CB 1.609 20.497 19.000 -0.186 0.000 1.291 156 A HN 0.329 nan 8.150 nan 0.000 0.407 157 A N 0.156 123.006 122.820 0.049 0.000 2.312 157 A HA 0.641 4.961 4.320 -0.000 0.000 0.326 157 A C -0.571 177.086 177.584 0.120 0.000 1.172 157 A CA -0.418 51.755 52.037 0.227 0.000 0.821 157 A CB 0.803 19.974 19.000 0.284 0.000 1.166 157 A HN 1.351 nan 8.150 nan 0.000 0.493 158 V N 2.721 122.712 119.914 0.129 0.000 2.270 158 V HA 0.299 4.419 4.120 -0.000 0.000 0.263 158 V C 0.263 176.403 176.094 0.075 0.000 1.066 158 V CA -0.384 61.963 62.300 0.078 0.000 0.857 158 V CB -0.792 31.075 31.823 0.073 0.000 1.099 158 V HN 1.074 nan 8.190 nan 0.000 0.476 159 C N 2.557 121.894 119.300 0.062 0.000 2.771 159 C HA 1.056 5.516 4.460 -0.000 0.000 0.333 159 C C 0.170 175.184 174.990 0.040 0.000 1.267 159 C CA -0.371 58.682 59.018 0.058 0.000 1.721 159 C CB 1.720 29.501 27.740 0.068 0.000 2.222 159 C HN 0.795 nan 8.230 nan 0.000 0.485 160 T N -1.198 113.379 114.554 0.038 0.000 3.097 160 T HA 0.622 4.972 4.350 -0.000 0.000 0.332 160 T C -0.156 174.561 174.700 0.029 0.000 1.269 160 T CA -0.576 61.541 62.100 0.028 0.000 1.076 160 T CB 1.149 70.031 68.868 0.023 0.000 1.209 160 T HN 1.113 nan 8.240 nan 0.000 0.474 161 R N 0.839 121.354 120.500 0.025 0.000 3.863 161 R HA -0.216 4.124 4.340 -0.000 0.000 0.313 161 R C 1.304 177.622 176.300 0.030 0.000 1.202 161 R CA 1.439 57.553 56.100 0.024 0.000 0.852 161 R CB -2.331 27.982 30.300 0.021 0.000 1.292 161 R HN 2.304 nan 8.270 nan 0.000 0.519 162 G N -1.493 107.329 108.800 0.036 0.000 2.143 162 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 162 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 162 G C -0.079 174.855 174.900 0.056 0.000 0.981 162 G CA 0.238 45.365 45.100 0.046 0.000 0.665 162 G HN 0.695 nan 8.290 nan 0.000 0.528 163 V N 0.239 120.185 119.914 0.052 0.000 2.444 163 V HA 0.854 4.974 4.120 -0.000 0.000 0.294 163 V C 0.297 176.429 176.094 0.064 0.000 1.022 163 V CA 0.061 62.396 62.300 0.057 0.000 0.850 163 V CB 1.356 33.203 31.823 0.041 0.000 0.992 163 V HN 1.539 nan 8.190 nan 0.000 0.426 164 A N 6.838 129.708 122.820 0.084 0.000 2.328 164 A HA 0.675 4.995 4.320 -0.000 0.000 0.284 164 A C 0.717 178.346 177.584 0.076 0.000 1.160 164 A CA -0.464 51.629 52.037 0.093 0.000 0.818 164 A CB 0.661 19.741 19.000 0.133 0.000 1.087 164 A HN 0.932 nan 8.150 nan 0.000 0.504 165 K N 0.986 121.427 120.400 0.068 0.000 2.402 165 K HA 0.516 4.836 4.320 -0.000 0.000 0.203 165 K C 0.171 176.807 176.600 0.060 0.000 1.077 165 K CA 0.861 57.179 56.287 0.053 0.000 1.051 165 K CB 0.404 32.927 32.500 0.039 0.000 0.907 165 K HN 0.888 nan 8.250 nan 0.000 0.554 166 A N 0.863 123.733 122.820 0.084 0.000 2.602 166 A HA 0.645 4.965 4.320 -0.000 0.000 0.290 166 A C -1.369 176.312 177.584 0.161 0.000 1.114 166 A CA -0.456 51.642 52.037 0.102 0.000 0.683 166 A CB 1.717 20.767 19.000 0.084 0.000 1.281 166 A HN 0.229 nan 8.150 nan 0.000 0.416 167 V N -1.075 118.968 119.914 0.215 0.000 2.686 167 V HA 0.721 4.841 4.120 -0.000 0.000 0.306 167 V C -1.015 175.290 176.094 0.351 0.000 1.065 167 V CA -0.552 61.966 62.300 0.362 0.000 0.894 167 V CB 1.446 33.535 31.823 0.443 0.000 1.004 167 V HN 0.956 nan 8.190 nan 0.000 0.424 168 D N 3.833 124.387 120.400 0.257 0.000 2.225 168 D HA 0.682 5.322 4.640 -0.000 0.000 0.248 168 D C -0.516 175.909 176.300 0.209 0.000 1.096 168 D CA -0.232 53.836 54.000 0.113 0.000 0.863 168 D CB 1.127 41.924 40.800 -0.004 0.000 1.156 168 D HN 0.682 nan 8.370 nan 0.000 0.450 169 F N 1.443 121.429 119.950 0.060 0.000 2.629 169 F HA 0.595 5.122 4.527 -0.000 0.000 0.316 169 F C -1.154 174.651 175.800 0.010 0.000 1.081 169 F CA -1.349 56.687 58.000 0.060 0.000 0.954 169 F CB 0.866 39.934 39.000 0.113 0.000 1.337 169 F HN 0.094 nan 8.300 nan 0.000 0.474 170 I N 3.923 124.637 120.570 0.241 0.000 2.307 170 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 170 I C -2.247 173.977 176.117 0.177 0.000 1.054 170 I CA -2.099 59.249 61.300 0.081 0.000 1.218 170 I CB 0.922 38.936 38.000 0.023 0.000 1.398 170 I HN 0.308 nan 8.210 nan 0.000 0.475 171 P HA -0.049 nan 4.420 nan 0.000 0.267 171 P C 1.208 178.513 177.300 0.008 0.000 1.200 171 P CA -0.060 63.152 63.100 0.188 0.000 0.772 171 P CB 1.171 32.927 31.700 0.094 0.000 0.855 172 V N 0.257 120.161 119.914 -0.017 0.000 2.794 172 V HA -0.256 3.864 4.120 -0.000 0.000 0.260 172 V C 1.914 177.913 176.094 -0.157 0.000 1.103 172 V CA 1.793 64.014 62.300 -0.131 0.000 1.125 172 V CB -1.707 30.060 31.823 -0.094 0.000 0.702 172 V HN 0.312 nan 8.190 nan 0.000 0.494 173 E N 1.848 121.992 120.200 -0.094 0.000 2.085 173 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 173 E C 2.016 178.535 176.600 -0.136 0.000 0.994 173 E CA 1.741 58.085 56.400 -0.094 0.000 0.801 173 E CB -0.643 29.021 29.700 -0.059 0.000 0.743 173 E HN 0.724 nan 8.360 nan 0.000 0.453 174 N N -0.152 118.455 118.700 -0.155 0.000 2.381 174 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 174 N C 1.323 176.662 175.510 -0.286 0.000 1.025 174 N CA 0.476 53.420 53.050 -0.177 0.000 0.888 174 N CB -0.141 38.255 38.487 -0.152 0.000 0.965 174 N HN 0.079 nan 8.380 nan 0.000 0.438 175 L N 0.968 121.925 121.223 -0.443 0.000 1.994 175 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 175 L C 2.360 178.960 176.870 -0.449 0.000 1.071 175 L CA 1.544 55.898 54.840 -0.811 0.000 0.745 175 L CB -0.987 40.438 42.059 -1.057 0.000 0.892 175 L HN 0.071 nan 8.230 nan 0.000 0.431 176 E N -0.574 119.465 120.200 -0.268 0.000 2.077 176 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 176 E C 2.245 178.779 176.600 -0.110 0.000 0.989 176 E CA 1.799 58.112 56.400 -0.145 0.000 0.800 176 E CB -0.255 29.390 29.700 -0.092 0.000 0.746 176 E HN 0.584 nan 8.360 nan 0.000 0.452 177 T N -3.078 111.410 114.554 -0.110 0.000 2.867 177 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 177 T C 1.937 176.604 174.700 -0.055 0.000 1.057 177 T CA 1.655 63.713 62.100 -0.071 0.000 1.136 177 T CB -0.673 68.154 68.868 -0.069 0.000 0.874 177 T HN 0.026 nan 8.240 nan 0.000 0.466 178 T N 1.493 115.997 114.554 -0.083 0.000 2.951 178 T HA 0.225 4.575 4.350 -0.000 0.000 0.268 178 T C 1.821 176.530 174.700 0.014 0.000 1.073 178 T CA 0.988 63.080 62.100 -0.013 0.000 1.134 178 T CB -0.312 68.561 68.868 0.008 0.000 0.884 178 T HN 0.413 nan 8.240 nan 0.000 0.479 179 M N 0.007 119.544 119.600 -0.105 0.000 2.334 179 M HA 0.140 4.620 4.480 -0.000 0.000 0.266 179 M C 2.353 178.687 176.300 0.056 0.000 1.082 179 M CA 1.030 56.227 55.300 -0.172 0.000 1.141 179 M CB -0.070 32.352 32.600 -0.297 0.000 1.380 179 M HN -0.016 nan 8.290 nan 0.000 0.440 180 R N 0.306 120.819 120.500 0.020 0.000 2.189 180 R HA 0.006 4.346 4.340 -0.000 0.000 0.218 180 R C 1.113 177.442 176.300 0.049 0.000 1.074 180 R CA 0.695 56.817 56.100 0.037 0.000 0.991 180 R CB -0.043 30.263 30.300 0.010 0.000 0.883 180 R HN 0.394 nan 8.270 nan 0.000 0.457 181 S N 0.000 115.732 115.700 0.054 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.231 58.200 0.052 0.000 1.107 181 S CB 0.000 63.219 63.200 0.032 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517