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 2dns_1_D DATA FIRST_RESID 2 DATA SEQUENCE SDLNNAIQGI LDDHVARGVV GVSLALCLPG EETSLYQSGY ADKFNKMPMT DATA SEQUENCE GDHLFRIASC TKSFIATGLH LLVQDGTVDL DEPITRWFPD LPKAAQMPVR DATA SEQUENCE ILLNHRSGLP DFETSMPMIS DKSWTAQEIV DFSFRHGVQK EPWHGMEYSN DATA SEQUENCE TGYVLAGMII AHETGKPYSD HLRSRIFAPL GMKDTWVGTH ETFPIEREAR DATA SEQUENCE GYMHAAAXXX XPQWDXXGAG DPVDGVWDST EWFPLSGANA AGDMVSTPRD DATA SEQUENCE IVKFLNALFD GRILDQKRLW EMKDNIKPAF FPGSNTVANG HGLLLMRYGS DATA SEQUENCE SELKGHLGQI PGHTSIMGRD EETGAALMLI QNSGAGDFES FYLKGVNEPV DATA SEQUENCE DRVLEAIKNS R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.024 0.000 1.055 2 S CA 0.000 58.215 58.200 0.025 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 D N 1.326 121.735 120.400 0.014 0.000 2.289 3 D HA 0.101 4.741 4.640 -0.000 0.000 0.207 3 D C 1.820 178.122 176.300 0.004 0.000 0.966 3 D CA 0.355 54.361 54.000 0.009 0.000 0.868 3 D CB -0.075 40.725 40.800 0.001 0.000 0.943 3 D HN 0.082 nan 8.370 nan 0.000 0.514 4 L N 1.802 123.027 121.223 0.004 0.000 2.012 4 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 4 L C 1.634 178.501 176.870 -0.006 0.000 1.073 4 L CA 1.647 56.481 54.840 -0.011 0.000 0.748 4 L CB -0.627 41.429 42.059 -0.005 0.000 0.891 4 L HN -0.128 nan 8.230 nan 0.000 0.431 5 N N 0.378 119.116 118.700 0.063 0.000 2.061 5 N HA -0.218 4.522 4.740 -0.000 0.000 0.193 5 N C 1.588 177.166 175.510 0.113 0.000 1.030 5 N CA 2.083 55.237 53.050 0.173 0.000 0.856 5 N CB -0.737 37.877 38.487 0.210 0.000 1.023 5 N HN 0.605 nan 8.380 nan 0.000 0.424 6 N N 0.419 119.154 118.700 0.059 0.000 2.216 6 N HA -0.003 4.737 4.740 -0.000 0.000 0.183 6 N C 1.736 177.239 175.510 -0.012 0.000 1.017 6 N CA 0.861 53.932 53.050 0.035 0.000 0.861 6 N CB -0.057 38.446 38.487 0.026 0.000 0.986 6 N HN 0.212 nan 8.380 nan 0.000 0.428 7 A N 1.343 124.141 122.820 -0.037 0.000 1.902 7 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 7 A C 2.128 179.646 177.584 -0.110 0.000 1.181 7 A CA 1.016 53.017 52.037 -0.061 0.000 0.623 7 A CB -0.603 18.362 19.000 -0.059 0.000 0.818 7 A HN 0.173 nan 8.150 nan 0.000 0.443 8 I N -0.890 119.567 120.570 -0.189 0.000 2.252 8 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 8 I C 2.741 178.678 176.117 -0.300 0.000 1.102 8 I CA 1.707 62.798 61.300 -0.348 0.000 1.385 8 I CB -0.215 37.366 38.000 -0.698 0.000 1.064 8 I HN 0.392 nan 8.210 nan 0.000 0.414 9 Q N 1.191 120.888 119.800 -0.172 0.000 2.084 9 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 9 Q C 2.157 178.144 176.000 -0.022 0.000 0.978 9 Q CA 2.134 57.927 55.803 -0.017 0.000 0.844 9 Q CB -0.727 28.071 28.738 0.100 0.000 0.898 9 Q HN 0.462 nan 8.270 nan 0.000 0.426 10 G N 0.505 109.287 108.800 -0.030 0.000 2.440 10 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 10 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 10 G C 1.437 176.323 174.900 -0.024 0.000 1.154 10 G CA 1.067 46.155 45.100 -0.020 0.000 0.767 10 G HN 0.430 nan 8.290 nan 0.000 0.552 11 I N 0.473 121.011 120.570 -0.053 0.000 2.163 11 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 11 I C 2.750 178.858 176.117 -0.015 0.000 1.085 11 I CA 0.873 62.143 61.300 -0.050 0.000 1.347 11 I CB -0.247 37.692 38.000 -0.102 0.000 1.044 11 I HN 0.142 nan 8.210 nan 0.000 0.408 12 L N 0.016 121.219 121.223 -0.033 0.000 2.005 12 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 12 L C 2.298 179.199 176.870 0.051 0.000 1.072 12 L CA 1.300 56.149 54.840 0.015 0.000 0.744 12 L CB -0.936 41.123 42.059 0.001 0.000 0.895 12 L HN 0.261 nan 8.230 nan 0.000 0.433 13 D N 0.355 120.768 120.400 0.022 0.000 2.116 13 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 13 D C 1.757 178.070 176.300 0.022 0.000 0.998 13 D CA 1.490 55.497 54.000 0.011 0.000 0.836 13 D CB -0.390 40.412 40.800 0.003 0.000 0.951 13 D HN 0.286 nan 8.370 nan 0.000 0.449 14 D N -0.511 119.909 120.400 0.033 0.000 2.116 14 D HA -0.173 4.466 4.640 -0.000 0.000 0.193 14 D C 1.964 178.317 176.300 0.088 0.000 0.998 14 D CA 1.114 55.140 54.000 0.043 0.000 0.836 14 D CB -0.502 40.321 40.800 0.038 0.000 0.951 14 D HN 0.330 nan 8.370 nan 0.000 0.449 15 H N -0.039 119.045 119.070 0.022 0.000 2.387 15 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 15 H C 1.949 177.330 175.328 0.089 0.000 1.090 15 H CA 1.082 57.174 56.048 0.072 0.000 1.332 15 H CB -0.194 29.591 29.762 0.038 0.000 1.386 15 H HN -0.048 nan 8.280 nan 0.000 0.516 16 V N 0.290 120.227 119.914 0.038 0.000 2.358 16 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 16 V C 2.631 178.709 176.094 -0.026 0.000 1.047 16 V CA 1.504 63.790 62.300 -0.023 0.000 1.035 16 V CB -1.113 30.685 31.823 -0.042 0.000 0.658 16 V HN 0.654 nan 8.190 nan 0.000 0.452 17 A N -0.020 122.789 122.820 -0.017 0.000 2.076 17 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 17 A C 2.172 179.742 177.584 -0.023 0.000 1.160 17 A CA 1.356 53.382 52.037 -0.019 0.000 0.653 17 A CB -0.463 18.527 19.000 -0.015 0.000 0.801 17 A HN 0.572 nan 8.150 nan 0.000 0.455 18 R N -1.486 118.994 120.500 -0.033 0.000 2.320 18 R HA 0.246 4.586 4.340 -0.000 0.000 0.211 18 R C 1.196 177.510 176.300 0.022 0.000 0.931 18 R CA 0.528 56.581 56.100 -0.079 0.000 1.071 18 R CB 0.025 30.217 30.300 -0.180 0.000 1.025 18 R HN 0.628 nan 8.270 nan 0.000 0.495 19 G N 0.173 109.028 108.800 0.092 0.000 2.231 19 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.206 19 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.206 19 G C 0.194 175.268 174.900 0.290 0.000 0.996 19 G CA -0.395 44.836 45.100 0.218 0.000 0.645 19 G HN 0.099 nan 8.290 nan 0.000 0.498 20 V N 1.928 121.950 119.914 0.180 0.000 2.599 20 V HA 0.189 4.308 4.120 -0.000 0.000 0.300 20 V C 2.032 178.172 176.094 0.077 0.000 1.034 20 V CA 0.611 62.974 62.300 0.104 0.000 1.115 20 V CB 1.418 33.163 31.823 -0.131 0.000 0.934 20 V HN 0.184 nan 8.190 nan 0.000 0.485 21 V N 4.373 124.355 119.914 0.114 0.000 2.270 21 V HA 0.135 4.255 4.120 -0.000 0.000 0.245 21 V C 1.145 177.249 176.094 0.016 0.000 1.043 21 V CA 1.985 64.301 62.300 0.027 0.000 1.014 21 V CB -0.527 31.270 31.823 -0.043 0.000 0.645 21 V HN 1.018 nan 8.190 nan 0.000 0.447 22 G N -1.768 107.089 108.800 0.094 0.000 2.692 22 G HA2 0.568 4.528 3.960 -0.000 0.000 0.291 22 G HA3 0.568 4.528 3.960 -0.000 0.000 0.291 22 G C -2.148 172.828 174.900 0.128 0.000 1.423 22 G CA -0.092 45.061 45.100 0.088 0.000 0.843 22 G HN 0.133 nan 8.290 nan 0.000 0.486 23 V N -0.286 119.693 119.914 0.108 0.000 2.817 23 V HA 0.797 4.917 4.120 -0.000 0.000 0.303 23 V C -1.093 175.043 176.094 0.070 0.000 1.151 23 V CA -0.499 61.845 62.300 0.074 0.000 0.929 23 V CB 2.083 33.952 31.823 0.076 0.000 1.030 23 V HN 1.109 nan 8.190 nan 0.000 0.427 24 S N 6.005 121.700 115.700 -0.007 0.000 2.552 24 S HA 0.784 5.254 4.470 -0.000 0.000 0.314 24 S C -1.253 173.314 174.600 -0.055 0.000 1.099 24 S CA -0.473 57.740 58.200 0.021 0.000 1.070 24 S CB 1.245 64.512 63.200 0.111 0.000 0.998 24 S HN 0.949 nan 8.310 nan 0.000 0.474 25 L N 5.118 126.361 121.223 0.032 0.000 2.346 25 L HA 0.931 5.271 4.340 -0.000 0.000 0.276 25 L C -0.508 176.416 176.870 0.089 0.000 1.006 25 L CA -0.238 54.621 54.840 0.032 0.000 0.817 25 L CB 1.576 43.658 42.059 0.038 0.000 1.272 25 L HN 0.698 nan 8.230 nan 0.000 0.421 26 A N 5.086 127.935 122.820 0.049 0.000 2.331 26 A HA 0.769 5.089 4.320 -0.000 0.000 0.320 26 A C -1.623 175.997 177.584 0.061 0.000 1.138 26 A CA -0.467 51.608 52.037 0.064 0.000 0.790 26 A CB 1.134 20.159 19.000 0.043 0.000 1.206 26 A HN 0.755 nan 8.150 nan 0.000 0.470 27 L N 2.867 124.145 121.223 0.092 0.000 2.439 27 L HA 0.619 4.959 4.340 -0.000 0.000 0.270 27 L C -1.114 175.787 176.870 0.051 0.000 0.972 27 L CA -0.188 54.692 54.840 0.067 0.000 0.836 27 L CB 1.449 43.567 42.059 0.098 0.000 1.255 27 L HN 0.763 nan 8.230 nan 0.000 0.404 28 C N 6.289 125.600 119.300 0.018 0.000 2.322 28 C HA 0.741 5.200 4.460 -0.000 0.000 0.324 28 C C -0.383 174.603 174.990 -0.006 0.000 1.284 28 C CA -0.732 58.292 59.018 0.011 0.000 1.606 28 C CB -0.133 27.611 27.740 0.008 0.000 2.251 28 C HN 0.825 nan 8.230 nan 0.000 0.502 29 L N 7.111 128.334 121.223 -0.000 0.000 2.334 29 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 29 L C -2.130 174.735 176.870 -0.008 0.000 1.013 29 L CA -1.774 53.059 54.840 -0.011 0.000 0.816 29 L CB 1.768 43.824 42.059 -0.006 0.000 1.278 29 L HN 0.438 nan 8.230 nan 0.000 0.431 30 P HA 0.187 nan 4.420 nan 0.000 0.271 30 P C 0.636 177.933 177.300 -0.005 0.000 1.216 30 P CA 0.283 63.378 63.100 -0.009 0.000 0.776 30 P CB 0.922 32.615 31.700 -0.013 0.000 0.881 31 G N 0.714 109.513 108.800 -0.001 0.000 2.175 31 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.244 31 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.244 31 G C -0.166 174.735 174.900 0.002 0.000 0.982 31 G CA -0.278 44.822 45.100 0.000 0.000 0.641 31 G HN 0.575 nan 8.290 nan 0.000 0.527 32 E N -0.055 120.147 120.200 0.004 0.000 2.383 32 E HA 0.397 4.747 4.350 -0.000 0.000 0.275 32 E C -0.966 175.637 176.600 0.006 0.000 0.918 32 E CA -1.016 55.388 56.400 0.006 0.000 0.764 32 E CB 1.545 31.251 29.700 0.011 0.000 1.252 32 E HN 0.151 nan 8.360 nan 0.000 0.449 33 E N 1.387 121.590 120.200 0.004 0.000 2.354 33 E HA 0.138 4.488 4.350 -0.000 0.000 0.269 33 E C -0.374 176.227 176.600 0.003 0.000 1.036 33 E CA -0.022 56.379 56.400 0.002 0.000 0.876 33 E CB 0.659 30.356 29.700 -0.004 0.000 1.009 33 E HN 0.334 nan 8.360 nan 0.000 0.416 34 T N 2.100 116.657 114.554 0.005 0.000 2.933 34 T HA 0.069 4.419 4.350 -0.000 0.000 0.306 34 T C 0.241 174.933 174.700 -0.013 0.000 1.045 34 T CA 0.436 62.541 62.100 0.007 0.000 1.143 34 T CB 0.251 69.127 68.868 0.013 0.000 1.003 34 T HN 0.207 nan 8.240 nan 0.000 0.540 35 S N 2.349 118.045 115.700 -0.007 0.000 2.503 35 S HA 0.656 5.126 4.470 -0.000 0.000 0.301 35 S C -0.399 174.135 174.600 -0.110 0.000 1.087 35 S CA -0.849 57.292 58.200 -0.098 0.000 1.042 35 S CB 0.814 63.977 63.200 -0.062 0.000 1.043 35 S HN 0.458 nan 8.310 nan 0.000 0.489 36 L N 2.729 123.794 121.223 -0.263 0.000 2.346 36 L HA 0.657 4.997 4.340 -0.000 0.000 0.274 36 L C -1.498 175.118 176.870 -0.423 0.000 1.007 36 L CA -0.820 53.917 54.840 -0.172 0.000 0.818 36 L CB 1.157 43.171 42.059 -0.075 0.000 1.284 36 L HN 0.654 nan 8.230 nan 0.000 0.424 37 Y N 0.420 120.723 120.300 0.005 0.000 2.492 37 Y HA 0.580 5.130 4.550 -0.000 0.000 0.346 37 Y C -0.557 175.353 175.900 0.017 0.000 0.997 37 Y CA -0.943 57.160 58.100 0.006 0.000 1.025 37 Y CB 2.364 40.818 38.460 -0.009 0.000 1.263 37 Y HN 0.469 nan 8.280 nan 0.000 0.454 38 Q N 0.716 120.617 119.800 0.167 0.000 2.495 38 Q HA 0.815 5.155 4.340 -0.000 0.000 0.287 38 Q C -1.270 174.787 176.000 0.094 0.000 1.078 38 Q CA -1.094 54.785 55.803 0.127 0.000 0.793 38 Q CB 2.717 31.534 28.738 0.132 0.000 1.459 38 Q HN 0.527 nan 8.270 nan 0.000 0.422 39 S N -0.688 115.049 115.700 0.063 0.000 2.537 39 S HA 0.793 5.263 4.470 -0.000 0.000 0.270 39 S C -0.291 174.276 174.600 -0.056 0.000 1.142 39 S CA 0.337 58.541 58.200 0.006 0.000 0.870 39 S CB 1.079 64.285 63.200 0.010 0.000 1.112 39 S HN 1.200 nan 8.310 nan 0.000 0.466 40 G N 2.523 111.202 108.800 -0.202 0.000 2.539 40 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.256 40 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.256 40 G C -1.586 173.091 174.900 -0.372 0.000 1.233 40 G CA 0.410 45.226 45.100 -0.474 0.000 0.936 40 G HN 0.924 nan 8.290 nan 0.000 0.571 41 Y N -0.087 120.214 120.300 0.003 0.000 2.446 41 Y HA 0.714 5.264 4.550 -0.000 0.000 0.345 41 Y C 1.285 177.162 175.900 -0.039 0.000 0.984 41 Y CA -0.129 57.955 58.100 -0.027 0.000 1.058 41 Y CB 1.655 40.069 38.460 -0.077 0.000 1.220 41 Y HN 0.883 nan 8.280 nan 0.000 0.455 42 A N 0.627 123.475 122.820 0.047 0.000 1.935 42 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 42 A C 0.364 177.928 177.584 -0.032 0.000 1.178 42 A CA 1.212 53.120 52.037 -0.215 0.000 0.640 42 A CB -0.024 18.430 19.000 -0.910 0.000 0.825 42 A HN 0.670 nan 8.150 nan 0.000 0.447 43 D N -0.842 119.572 120.400 0.023 0.000 2.425 43 D HA 0.213 4.853 4.640 -0.000 0.000 0.240 43 D C 0.529 176.799 176.300 -0.050 0.000 1.080 43 D CA -0.351 53.693 54.000 0.072 0.000 0.836 43 D CB 1.425 42.249 40.800 0.040 0.000 1.125 43 D HN 0.200 nan 8.370 nan 0.000 0.525 44 K N 2.883 123.188 120.400 -0.159 0.000 2.097 44 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 44 K C 1.213 177.411 176.600 -0.669 0.000 1.049 44 K CA 1.292 57.204 56.287 -0.624 0.000 0.933 44 K CB 0.076 31.741 32.500 -1.391 0.000 0.717 44 K HN 0.392 nan 8.250 nan 0.000 0.442 45 F N 0.508 120.402 119.950 -0.093 0.000 2.473 45 F HA 0.042 4.569 4.527 -0.000 0.000 0.294 45 F C 1.787 177.518 175.800 -0.114 0.000 1.103 45 F CA 0.012 57.954 58.000 -0.096 0.000 1.442 45 F CB 0.015 38.992 39.000 -0.039 0.000 1.097 45 F HN 0.018 nan 8.300 nan 0.000 0.547 46 N N 0.746 119.456 118.700 0.017 0.000 2.457 46 N HA -0.084 4.655 4.740 -0.000 0.000 0.180 46 N C 0.117 175.522 175.510 -0.174 0.000 1.050 46 N CA 0.530 53.554 53.050 -0.044 0.000 0.906 46 N CB -0.265 38.214 38.487 -0.013 0.000 0.968 46 N HN 0.091 nan 8.380 nan 0.000 0.445 47 K N -0.463 119.705 120.400 -0.386 0.000 3.148 47 K HA -0.223 4.097 4.320 -0.000 0.000 0.267 47 K C -0.446 175.878 176.600 -0.461 0.000 0.996 47 K CA 0.182 55.958 56.287 -0.851 0.000 0.737 47 K CB -1.412 30.642 32.500 -0.743 0.000 1.308 47 K HN 0.168 nan 8.250 nan 0.000 0.470 48 M N 1.296 120.781 119.600 -0.192 0.000 2.146 48 M HA 0.180 4.660 4.480 -0.000 0.000 0.352 48 M C -2.334 174.078 176.300 0.188 0.000 1.343 48 M CA -2.005 53.309 55.300 0.023 0.000 1.115 48 M CB 0.646 33.279 32.600 0.055 0.000 1.657 48 M HN -0.147 nan 8.290 nan 0.000 0.471 49 P HA 0.098 nan 4.420 nan 0.000 0.268 49 P C -0.843 176.608 177.300 0.252 0.000 1.204 49 P CA -0.266 63.010 63.100 0.294 0.000 0.768 49 P CB 0.408 32.235 31.700 0.212 0.000 0.842 50 M N 3.740 123.460 119.600 0.199 0.000 2.238 50 M HA 0.195 4.675 4.480 -0.000 0.000 0.350 50 M C 0.190 176.665 176.300 0.291 0.000 1.321 50 M CA 1.003 56.437 55.300 0.223 0.000 1.097 50 M CB -0.206 32.488 32.600 0.156 0.000 1.713 50 M HN 0.486 nan 8.290 nan 0.000 0.455 51 T N 1.033 115.860 114.554 0.454 0.000 2.883 51 T HA 0.693 5.043 4.350 -0.000 0.000 0.284 51 T C 0.849 175.668 174.700 0.197 0.000 1.041 51 T CA -0.501 61.728 62.100 0.215 0.000 1.007 51 T CB 1.223 70.132 68.868 0.069 0.000 1.220 51 T HN 0.644 nan 8.240 nan 0.000 0.552 52 G N -0.526 108.335 108.800 0.102 0.000 2.744 52 G HA2 0.061 4.021 3.960 -0.000 0.000 0.211 52 G HA3 0.061 4.021 3.960 -0.000 0.000 0.211 52 G C 0.661 175.615 174.900 0.090 0.000 1.143 52 G CA 0.157 45.316 45.100 0.099 0.000 0.788 52 G HN 0.779 nan 8.290 nan 0.000 0.534 53 D N -0.434 119.982 120.400 0.027 0.000 2.379 53 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 53 D C 0.163 176.451 176.300 -0.022 0.000 1.065 53 D CA -0.124 53.869 54.000 -0.011 0.000 0.848 53 D CB 0.140 40.897 40.800 -0.072 0.000 0.949 53 D HN 0.231 nan 8.370 nan 0.000 0.509 54 H N 0.996 120.114 119.070 0.079 0.000 2.848 54 H HA 0.168 4.723 4.556 -0.000 0.000 0.341 54 H C 0.650 175.978 175.328 -0.000 0.000 1.060 54 H CA 0.325 56.369 56.048 -0.006 0.000 1.444 54 H CB 0.961 30.679 29.762 -0.074 0.000 1.446 54 H HN -0.015 nan 8.280 nan 0.000 0.583 55 L N 3.466 124.719 121.223 0.050 0.000 2.375 55 L HA 0.435 4.775 4.340 -0.000 0.000 0.268 55 L C -0.335 176.418 176.870 -0.195 0.000 1.058 55 L CA -0.439 54.443 54.840 0.071 0.000 0.803 55 L CB 0.745 42.879 42.059 0.124 0.000 1.212 55 L HN 0.354 nan 8.230 nan 0.000 0.451 56 F N -0.713 119.253 119.950 0.026 0.000 2.601 56 F HA 0.461 4.988 4.527 -0.000 0.000 0.309 56 F C -0.135 175.707 175.800 0.070 0.000 1.089 56 F CA -0.873 57.140 58.000 0.021 0.000 0.940 56 F CB 1.806 40.703 39.000 -0.172 0.000 1.273 56 F HN 0.246 nan 8.300 nan 0.000 0.450 57 R N 2.955 123.733 120.500 0.463 0.000 2.288 57 R HA 0.254 4.594 4.340 -0.000 0.000 0.330 57 R C 0.996 177.413 176.300 0.195 0.000 1.069 57 R CA -0.081 56.134 56.100 0.190 0.000 0.941 57 R CB 0.123 30.486 30.300 0.104 0.000 0.998 57 R HN 0.716 nan 8.270 nan 0.000 0.452 58 I N 0.314 120.937 120.570 0.088 0.000 3.564 58 I HA 0.199 4.368 4.170 -0.000 0.000 0.294 58 I C 0.972 177.120 176.117 0.053 0.000 1.289 58 I CA 0.150 61.488 61.300 0.063 0.000 1.325 58 I CB -0.244 37.774 38.000 0.029 0.000 1.039 58 I HN 0.708 nan 8.210 nan 0.000 0.474 59 A N 1.679 124.537 122.820 0.064 0.000 5.578 59 A HA -0.378 3.942 4.320 -0.000 0.000 0.312 59 A C 1.770 179.363 177.584 0.015 0.000 1.861 59 A CA 1.832 53.907 52.037 0.063 0.000 0.719 59 A CB -2.215 16.840 19.000 0.091 0.000 1.323 59 A HN 0.499 nan 8.150 nan 0.000 0.387 60 S N -1.309 114.376 115.700 -0.025 0.000 2.462 60 S HA -0.195 4.275 4.470 -0.000 0.000 0.243 60 S C 1.636 175.978 174.600 -0.430 0.000 1.003 60 S CA 1.550 59.646 58.200 -0.173 0.000 0.970 60 S CB -1.021 62.160 63.200 -0.031 0.000 0.762 60 S HN 0.791 nan 8.310 nan 0.000 0.510 61 C N 1.339 120.527 119.300 -0.188 0.000 2.410 61 C HA -0.091 4.369 4.460 -0.000 0.000 0.281 61 C C 2.791 177.805 174.990 0.041 0.000 1.318 61 C CA 0.991 59.971 59.018 -0.063 0.000 1.776 61 C CB -1.803 25.995 27.740 0.098 0.000 1.942 61 C HN 0.614 nan 8.230 nan 0.000 0.508 62 T N 1.017 115.577 114.554 0.011 0.000 2.680 62 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 62 T C 1.774 176.494 174.700 0.034 0.000 1.033 62 T CA 1.570 63.707 62.100 0.061 0.000 1.152 62 T CB -0.257 68.617 68.868 0.009 0.000 0.859 62 T HN 0.651 nan 8.240 nan 0.000 0.452 63 K N 0.843 121.104 120.400 -0.231 0.000 2.113 63 K HA -0.085 4.234 4.320 -0.000 0.000 0.208 63 K C 2.772 179.354 176.600 -0.030 0.000 1.047 63 K CA 1.491 57.539 56.287 -0.399 0.000 0.928 63 K CB -0.243 31.675 32.500 -0.970 0.000 0.716 63 K HN 0.234 nan 8.250 nan 0.000 0.446 64 S N 0.740 116.453 115.700 0.023 0.000 2.368 64 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 64 S C 1.733 176.394 174.600 0.101 0.000 1.030 64 S CA 1.279 59.570 58.200 0.151 0.000 0.999 64 S CB -0.311 63.000 63.200 0.185 0.000 0.844 64 S HN 0.199 nan 8.310 nan 0.000 0.459 65 F N 1.451 121.393 119.950 -0.013 0.000 2.134 65 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 65 F C 2.161 177.977 175.800 0.026 0.000 1.097 65 F CA 0.677 58.616 58.000 -0.102 0.000 1.264 65 F CB -0.400 38.486 39.000 -0.190 0.000 1.001 65 F HN 0.169 nan 8.300 nan 0.000 0.479 66 I N 0.030 120.738 120.570 0.231 0.000 2.252 66 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 66 I C 2.675 178.875 176.117 0.138 0.000 1.102 66 I CA 1.425 62.820 61.300 0.159 0.000 1.385 66 I CB -1.725 36.370 38.000 0.157 0.000 1.064 66 I HN 0.089 nan 8.210 nan 0.000 0.414 67 A N 0.782 123.736 122.820 0.223 0.000 1.883 67 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 67 A C 2.424 180.076 177.584 0.113 0.000 1.186 67 A CA 2.561 54.671 52.037 0.122 0.000 0.624 67 A CB -1.138 18.038 19.000 0.295 0.000 0.822 67 A HN 0.418 nan 8.150 nan 0.000 0.444 68 T N -0.219 114.469 114.554 0.222 0.000 2.720 68 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 68 T C 1.960 176.767 174.700 0.178 0.000 1.037 68 T CA 1.552 63.792 62.100 0.235 0.000 1.144 68 T CB -0.705 68.316 68.868 0.255 0.000 0.864 68 T HN 0.604 nan 8.240 nan 0.000 0.444 69 G N 1.168 110.060 108.800 0.153 0.000 2.418 69 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 69 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 69 G C 1.504 176.562 174.900 0.264 0.000 1.158 69 G CA 0.604 45.839 45.100 0.225 0.000 0.771 69 G HN 0.395 nan 8.290 nan 0.000 0.545 70 L N 0.099 121.349 121.223 0.045 0.000 2.093 70 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 70 L C 2.536 179.365 176.870 -0.069 0.000 1.085 70 L CA 1.517 56.300 54.840 -0.094 0.000 0.755 70 L CB -0.657 41.254 42.059 -0.248 0.000 0.904 70 L HN 0.249 nan 8.230 nan 0.000 0.435 71 H N -0.709 118.398 119.070 0.061 0.000 2.456 71 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 71 H C 2.306 177.674 175.328 0.067 0.000 1.079 71 H CA 1.590 57.670 56.048 0.052 0.000 1.322 71 H CB -0.121 29.669 29.762 0.046 0.000 1.388 71 H HN 0.350 nan 8.280 nan 0.000 0.538 72 L N 0.079 121.424 121.223 0.204 0.000 2.056 72 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 72 L C 2.533 179.497 176.870 0.157 0.000 1.078 72 L CA 0.731 55.675 54.840 0.173 0.000 0.749 72 L CB -0.367 41.804 42.059 0.186 0.000 0.901 72 L HN 0.178 nan 8.230 nan 0.000 0.433 73 L N -1.164 120.145 121.223 0.143 0.000 2.141 73 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 73 L C 2.490 179.405 176.870 0.075 0.000 1.094 73 L CA 0.658 55.540 54.840 0.070 0.000 0.763 73 L CB -0.504 41.541 42.059 -0.024 0.000 0.908 73 L HN 0.088 nan 8.230 nan 0.000 0.437 74 V N 0.592 120.559 119.914 0.088 0.000 2.261 74 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 74 V C 2.524 178.673 176.094 0.092 0.000 1.047 74 V CA 2.216 64.576 62.300 0.100 0.000 1.015 74 V CB -0.732 31.175 31.823 0.140 0.000 0.642 74 V HN 0.667 nan 8.190 nan 0.000 0.446 75 Q N -0.587 119.269 119.800 0.095 0.000 2.436 75 Q HA -0.191 4.149 4.340 -0.000 0.000 0.209 75 Q C 1.208 177.244 176.000 0.061 0.000 0.965 75 Q CA 1.572 57.417 55.803 0.070 0.000 0.910 75 Q CB -0.352 28.423 28.738 0.062 0.000 0.980 75 Q HN 0.488 nan 8.270 nan 0.000 0.491 76 D N 0.512 120.954 120.400 0.069 0.000 2.317 76 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 76 D C 1.114 177.446 176.300 0.053 0.000 0.966 76 D CA 1.317 55.353 54.000 0.061 0.000 0.876 76 D CB 0.365 41.207 40.800 0.070 0.000 0.927 76 D HN 0.554 nan 8.370 nan 0.000 0.519 77 G N -0.387 108.447 108.800 0.058 0.000 2.195 77 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.224 77 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.224 77 G C 1.236 176.173 174.900 0.061 0.000 0.990 77 G CA 0.807 45.938 45.100 0.053 0.000 0.639 77 G HN 0.394 nan 8.290 nan 0.000 0.514 78 T N -1.893 112.705 114.554 0.073 0.000 3.060 78 T HA 0.581 4.931 4.350 -0.000 0.000 0.249 78 T C 0.522 175.310 174.700 0.147 0.000 1.079 78 T CA 0.709 62.864 62.100 0.093 0.000 1.013 78 T CB 1.017 69.937 68.868 0.086 0.000 0.975 78 T HN 0.849 nan 8.240 nan 0.000 0.518 79 V N 1.541 121.538 119.914 0.138 0.000 2.709 79 V HA 0.566 4.686 4.120 -0.000 0.000 0.308 79 V C -1.494 174.685 176.094 0.141 0.000 1.062 79 V CA -1.140 61.271 62.300 0.185 0.000 0.901 79 V CB 2.112 34.003 31.823 0.114 0.000 1.003 79 V HN 0.261 nan 8.190 nan 0.000 0.425 80 D N 2.741 123.241 120.400 0.167 0.000 2.391 80 D HA 0.416 5.056 4.640 -0.000 0.000 0.245 80 D C 0.778 177.156 176.300 0.130 0.000 1.069 80 D CA -0.441 53.636 54.000 0.128 0.000 0.831 80 D CB 2.202 43.069 40.800 0.111 0.000 1.204 80 D HN 0.409 nan 8.370 nan 0.000 0.503 81 L N 2.251 123.538 121.223 0.107 0.000 2.353 81 L HA -0.085 4.255 4.340 -0.000 0.000 0.220 81 L C 1.074 178.016 176.870 0.120 0.000 1.133 81 L CA 0.951 55.849 54.840 0.096 0.000 0.798 81 L CB 0.074 42.183 42.059 0.084 0.000 0.922 81 L HN 0.398 nan 8.230 nan 0.000 0.445 82 D N -0.936 119.541 120.400 0.127 0.000 2.441 82 D HA 0.015 4.655 4.640 -0.000 0.000 0.210 82 D C 0.584 176.969 176.300 0.141 0.000 1.102 82 D CA 0.074 54.159 54.000 0.141 0.000 0.840 82 D CB 0.449 41.319 40.800 0.116 0.000 0.990 82 D HN 0.512 nan 8.370 nan 0.000 0.505 83 E N 2.598 122.883 120.200 0.141 0.000 2.383 83 E HA 0.217 4.567 4.350 -0.000 0.000 0.264 83 E C -2.491 174.210 176.600 0.170 0.000 1.050 83 E CA -1.636 54.843 56.400 0.133 0.000 0.896 83 E CB 0.688 30.460 29.700 0.121 0.000 0.982 83 E HN -0.141 nan 8.360 nan 0.000 0.424 84 P HA 0.035 nan 4.420 nan 0.000 0.274 84 P C 0.531 177.955 177.300 0.206 0.000 1.237 84 P CA -0.218 62.975 63.100 0.154 0.000 0.793 84 P CB 0.589 32.352 31.700 0.106 0.000 0.977 85 I N -1.579 119.151 120.570 0.268 0.000 3.684 85 I HA 0.005 4.175 4.170 -0.000 0.000 0.304 85 I C 1.334 177.628 176.117 0.294 0.000 1.278 85 I CA 0.233 61.789 61.300 0.428 0.000 1.272 85 I CB -1.139 37.152 38.000 0.485 0.000 1.029 85 I HN 0.185 nan 8.210 nan 0.000 0.458 86 T N -0.801 113.841 114.554 0.146 0.000 2.869 86 T HA -0.238 4.112 4.350 -0.000 0.000 0.270 86 T C 1.915 176.552 174.700 -0.106 0.000 1.082 86 T CA 1.579 63.707 62.100 0.047 0.000 1.123 86 T CB -0.565 68.316 68.868 0.022 0.000 0.856 86 T HN 0.571 nan 8.240 nan 0.000 0.499 87 R N -0.419 119.930 120.500 -0.253 0.000 2.096 87 R HA -0.040 4.299 4.340 -0.000 0.000 0.235 87 R C 1.898 177.701 176.300 -0.827 0.000 1.127 87 R CA 1.535 57.251 56.100 -0.640 0.000 0.968 87 R CB -0.139 29.497 30.300 -1.107 0.000 0.861 87 R HN 0.584 nan 8.270 nan 0.000 0.440 88 W N -0.863 120.128 121.300 -0.515 0.000 2.735 88 W HA 0.178 4.837 4.660 -0.000 0.000 0.264 88 W C -0.233 175.756 176.519 -0.884 0.000 1.233 88 W CA -0.209 56.593 57.345 -0.904 0.000 1.408 88 W CB 0.297 28.926 29.460 -1.386 0.000 1.038 88 W HN -0.091 nan 8.180 nan 0.000 0.603 89 F N 1.416 121.459 119.950 0.154 0.000 2.550 89 F HA 0.333 4.860 4.527 -0.000 0.000 0.348 89 F C -1.730 174.087 175.800 0.029 0.000 1.219 89 F CA -2.664 55.383 58.000 0.077 0.000 1.203 89 F CB -0.107 38.947 39.000 0.090 0.000 1.436 89 F HN -0.328 nan 8.300 nan 0.000 0.541 90 P HA -0.103 nan 4.420 nan 0.000 0.219 90 P C 0.490 177.818 177.300 0.046 0.000 1.150 90 P CA 1.383 64.507 63.100 0.040 0.000 0.814 90 P CB 0.494 32.188 31.700 -0.009 0.000 0.787 91 D N -0.710 119.717 120.400 0.046 0.000 2.340 91 D HA 0.093 4.733 4.640 -0.000 0.000 0.217 91 D C 0.526 176.801 176.300 -0.042 0.000 1.081 91 D CA -0.182 53.819 54.000 0.002 0.000 0.842 91 D CB -0.123 40.672 40.800 -0.009 0.000 0.934 91 D HN 0.146 nan 8.370 nan 0.000 0.511 92 L N 2.286 123.507 121.223 -0.004 0.000 2.369 92 L HA 0.259 4.599 4.340 -0.000 0.000 0.279 92 L C -2.355 174.477 176.870 -0.064 0.000 1.108 92 L CA -1.336 53.446 54.840 -0.096 0.000 0.852 92 L CB 0.505 42.574 42.059 0.017 0.000 1.169 92 L HN -0.297 nan 8.230 nan 0.000 0.452 93 P HA -0.030 nan 4.420 nan 0.000 0.261 93 P C -0.405 176.955 177.300 0.101 0.000 1.173 93 P CA 0.379 63.478 63.100 -0.001 0.000 0.760 93 P CB 0.245 31.970 31.700 0.043 0.000 0.783 94 K N 1.133 121.584 120.400 0.086 0.000 3.500 94 K HA -0.287 4.032 4.320 -0.000 0.000 0.313 94 K C 1.289 177.950 176.600 0.102 0.000 1.338 94 K CA 0.776 57.121 56.287 0.096 0.000 0.963 94 K CB -2.026 30.538 32.500 0.107 0.000 1.267 94 K HN 0.520 nan 8.250 nan 0.000 0.448 95 A N 1.004 123.887 122.820 0.106 0.000 1.958 95 A HA -0.140 4.180 4.320 -0.000 0.000 0.221 95 A C 2.384 180.043 177.584 0.125 0.000 1.178 95 A CA 2.333 54.450 52.037 0.133 0.000 0.642 95 A CB -0.535 18.558 19.000 0.155 0.000 0.816 95 A HN 0.598 nan 8.150 nan 0.000 0.453 96 A N -1.225 121.655 122.820 0.100 0.000 2.019 96 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 96 A C 1.895 179.547 177.584 0.112 0.000 1.164 96 A CA 1.677 53.770 52.037 0.093 0.000 0.644 96 A CB -0.319 18.723 19.000 0.070 0.000 0.805 96 A HN 0.581 nan 8.150 nan 0.000 0.449 97 Q N -1.045 118.828 119.800 0.122 0.000 2.320 97 Q HA 0.349 4.689 4.340 -0.000 0.000 0.201 97 Q C -0.167 175.933 176.000 0.167 0.000 0.910 97 Q CA 0.242 56.140 55.803 0.158 0.000 0.946 97 Q CB 0.212 29.045 28.738 0.158 0.000 1.062 97 Q HN 0.617 nan 8.270 nan 0.000 0.503 98 M N 2.547 122.226 119.600 0.132 0.000 2.060 98 M HA 0.330 4.810 4.480 -0.000 0.000 0.342 98 M C -2.392 173.989 176.300 0.134 0.000 1.031 98 M CA -2.175 53.179 55.300 0.090 0.000 0.981 98 M CB 1.391 34.032 32.600 0.068 0.000 1.376 98 M HN -0.142 nan 8.290 nan 0.000 0.397 99 P HA 0.089 nan 4.420 nan 0.000 0.274 99 P C 0.863 178.238 177.300 0.125 0.000 1.246 99 P CA -0.371 62.837 63.100 0.181 0.000 0.795 99 P CB 1.133 32.984 31.700 0.251 0.000 1.006 100 V N 2.241 122.233 119.914 0.130 0.000 2.282 100 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 100 V C 2.835 178.928 176.094 -0.002 0.000 1.057 100 V CA 2.854 65.184 62.300 0.052 0.000 1.032 100 V CB -1.414 30.434 31.823 0.041 0.000 0.645 100 V HN 0.690 nan 8.190 nan 0.000 0.447 101 R N 0.532 121.072 120.500 0.067 0.000 2.139 101 R HA -0.175 4.164 4.340 -0.000 0.000 0.243 101 R C 2.169 178.510 176.300 0.068 0.000 1.145 101 R CA 2.238 58.416 56.100 0.131 0.000 0.976 101 R CB -0.754 29.674 30.300 0.213 0.000 0.866 101 R HN 0.489 nan 8.270 nan 0.000 0.449 102 I N 1.101 121.636 120.570 -0.059 0.000 2.676 102 I HA -0.130 4.040 4.170 -0.000 0.000 0.259 102 I C 1.768 177.729 176.117 -0.260 0.000 1.194 102 I CA 0.671 61.807 61.300 -0.272 0.000 1.473 102 I CB 0.121 37.830 38.000 -0.485 0.000 1.096 102 I HN 0.245 nan 8.210 nan 0.000 0.443 103 L N -0.093 120.996 121.223 -0.223 0.000 2.275 103 L HA -0.180 4.159 4.340 -0.000 0.000 0.215 103 L C 2.056 178.598 176.870 -0.546 0.000 1.119 103 L CA 1.032 55.681 54.840 -0.319 0.000 0.790 103 L CB -0.378 41.503 42.059 -0.298 0.000 0.919 103 L HN 0.291 nan 8.230 nan 0.000 0.443 104 L N -0.071 120.888 121.223 -0.439 0.000 2.463 104 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 104 L C 1.392 178.055 176.870 -0.346 0.000 1.088 104 L CA 0.178 54.742 54.840 -0.459 0.000 0.849 104 L CB -0.165 41.800 42.059 -0.157 0.000 1.012 104 L HN 0.410 nan 8.230 nan 0.000 0.468 105 N N -2.162 116.328 118.700 -0.350 0.000 2.214 105 N HA -0.075 4.665 4.740 -0.000 0.000 0.214 105 N C 0.270 175.671 175.510 -0.181 0.000 1.132 105 N CA -0.344 52.516 53.050 -0.317 0.000 0.856 105 N CB -0.255 38.015 38.487 -0.362 0.000 1.020 105 N HN 0.157 nan 8.380 nan 0.000 0.509 106 H N 0.106 119.139 119.070 -0.062 0.000 2.820 106 H HA -0.132 4.424 4.556 -0.000 0.000 0.295 106 H C -0.312 174.975 175.328 -0.069 0.000 1.187 106 H CA 0.898 56.918 56.048 -0.048 0.000 1.144 106 H CB -1.551 28.218 29.762 0.011 0.000 1.354 106 H HN 0.564 nan 8.280 nan 0.000 0.395 107 R N -0.112 120.324 120.500 -0.106 0.000 2.629 107 R HA 0.128 4.467 4.340 -0.000 0.000 0.408 107 R C 1.568 177.703 176.300 -0.275 0.000 1.057 107 R CA 0.705 56.682 56.100 -0.204 0.000 1.119 107 R CB 0.672 30.834 30.300 -0.229 0.000 1.403 107 R HN 0.291 nan 8.270 nan 0.000 0.576 108 S N -0.620 114.976 115.700 -0.173 0.000 2.436 108 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 108 S C 1.641 176.237 174.600 -0.008 0.000 1.014 108 S CA 0.873 58.975 58.200 -0.163 0.000 0.950 108 S CB 0.227 63.347 63.200 -0.132 0.000 0.784 108 S HN 0.455 nan 8.310 nan 0.000 0.504 109 G N 0.937 109.804 108.800 0.111 0.000 2.176 109 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 109 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 109 G C 0.023 174.873 174.900 -0.083 0.000 0.979 109 G CA 0.203 45.297 45.100 -0.009 0.000 0.641 109 G HN 0.549 nan 8.290 nan 0.000 0.530 110 L N 2.695 123.883 121.223 -0.060 0.000 2.543 110 L HA 0.240 4.580 4.340 -0.000 0.000 0.285 110 L C -1.091 175.661 176.870 -0.197 0.000 1.236 110 L CA -1.082 53.680 54.840 -0.131 0.000 0.871 110 L CB 0.258 42.273 42.059 -0.073 0.000 1.121 110 L HN 0.056 nan 8.230 nan 0.000 0.501 111 P HA 0.070 nan 4.420 nan 0.000 0.271 111 P C -1.094 176.117 177.300 -0.148 0.000 1.220 111 P CA -0.244 62.666 63.100 -0.315 0.000 0.768 111 P CB 0.960 32.333 31.700 -0.546 0.000 0.848 112 D N 1.563 121.937 120.400 -0.044 0.000 2.294 112 D HA 0.332 4.972 4.640 -0.000 0.000 0.250 112 D C 0.672 177.041 176.300 0.114 0.000 1.058 112 D CA -0.456 53.551 54.000 0.012 0.000 0.950 112 D CB 0.554 41.325 40.800 -0.049 0.000 1.158 112 D HN 0.351 nan 8.370 nan 0.000 0.453 113 F N 0.158 120.178 119.950 0.116 0.000 2.694 113 F HA 0.354 4.881 4.527 -0.000 0.000 0.292 113 F C 1.760 177.661 175.800 0.168 0.000 1.121 113 F CA -0.334 57.783 58.000 0.195 0.000 1.352 113 F CB -0.407 38.692 39.000 0.164 0.000 1.107 113 F HN 0.404 nan 8.300 nan 0.000 0.597 114 E N 1.087 121.066 120.200 -0.369 0.000 2.085 114 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 114 E C 1.839 178.508 176.600 0.115 0.000 0.994 114 E CA 1.941 58.249 56.400 -0.153 0.000 0.801 114 E CB -0.268 29.322 29.700 -0.184 0.000 0.743 114 E HN 0.379 nan 8.360 nan 0.000 0.453 115 T N -0.376 114.232 114.554 0.089 0.000 2.788 115 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 115 T C 1.841 176.629 174.700 0.147 0.000 1.044 115 T CA 1.538 63.700 62.100 0.103 0.000 1.139 115 T CB -0.113 68.792 68.868 0.062 0.000 0.867 115 T HN 0.148 nan 8.240 nan 0.000 0.454 116 S N 0.354 116.177 115.700 0.206 0.000 2.470 116 S HA 0.270 4.740 4.470 -0.000 0.000 0.225 116 S C 0.860 175.648 174.600 0.314 0.000 1.006 116 S CA 0.141 58.477 58.200 0.227 0.000 0.934 116 S CB -0.073 63.271 63.200 0.239 0.000 0.778 116 S HN 0.437 nan 8.310 nan 0.000 0.517 117 M N 2.548 122.335 119.600 0.311 0.000 2.248 117 M HA 0.150 4.630 4.480 -0.000 0.000 0.337 117 M C -2.603 173.815 176.300 0.198 0.000 1.121 117 M CA -1.623 53.798 55.300 0.202 0.000 1.155 117 M CB 0.153 32.826 32.600 0.122 0.000 1.514 117 M HN -0.121 nan 8.290 nan 0.000 0.452 118 P HA 0.097 nan 4.420 nan 0.000 0.276 118 P C -0.160 177.255 177.300 0.192 0.000 1.235 118 P CA -0.082 63.109 63.100 0.152 0.000 0.772 118 P CB 0.676 32.456 31.700 0.133 0.000 0.871 119 M N 3.183 122.836 119.600 0.087 0.000 2.476 119 M HA 0.162 4.642 4.480 -0.000 0.000 0.262 119 M C 0.266 176.634 176.300 0.113 0.000 1.111 119 M CA 0.840 56.195 55.300 0.091 0.000 1.127 119 M CB -0.225 32.318 32.600 -0.096 0.000 1.376 119 M HN 0.247 nan 8.290 nan 0.000 0.465 120 I N -0.286 120.227 120.570 -0.094 0.000 2.354 120 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 120 I C -0.141 175.927 176.117 -0.081 0.000 1.007 120 I CA -0.383 60.804 61.300 -0.189 0.000 1.167 120 I CB 1.182 38.844 38.000 -0.563 0.000 1.320 120 I HN -0.042 nan 8.210 nan 0.000 0.458 121 S N 3.561 119.248 115.700 -0.021 0.000 2.578 121 S HA 0.368 4.838 4.470 -0.000 0.000 0.272 121 S C -1.089 173.492 174.600 -0.031 0.000 1.145 121 S CA -0.569 57.623 58.200 -0.013 0.000 0.835 121 S CB 1.727 64.959 63.200 0.053 0.000 1.104 121 S HN 0.567 nan 8.310 nan 0.000 0.458 122 D N 1.242 121.610 120.400 -0.053 0.000 2.513 122 D HA 0.233 4.873 4.640 -0.000 0.000 0.222 122 D C -0.190 176.051 176.300 -0.099 0.000 1.210 122 D CA -0.059 53.899 54.000 -0.069 0.000 0.825 122 D CB 0.520 41.282 40.800 -0.065 0.000 1.037 122 D HN 0.436 nan 8.370 nan 0.000 0.506 123 K N 0.899 121.228 120.400 -0.118 0.000 2.412 123 K HA 0.129 4.448 4.320 -0.000 0.000 0.281 123 K C 0.020 176.477 176.600 -0.239 0.000 1.027 123 K CA 0.053 56.194 56.287 -0.242 0.000 0.989 123 K CB 0.638 32.897 32.500 -0.401 0.000 0.935 123 K HN -0.170 nan 8.250 nan 0.000 0.475 124 S N 4.001 119.549 115.700 -0.254 0.000 2.499 124 S HA 0.226 4.696 4.470 -0.000 0.000 0.275 124 S C -1.131 173.313 174.600 -0.260 0.000 1.257 124 S CA -0.663 57.434 58.200 -0.171 0.000 1.050 124 S CB 0.174 63.295 63.200 -0.132 0.000 0.937 124 S HN 0.470 nan 8.310 nan 0.000 0.490 125 W N 2.203 123.411 121.300 -0.152 0.000 2.578 125 W HA 0.513 5.173 4.660 -0.000 0.000 0.353 125 W C 0.445 176.901 176.519 -0.105 0.000 1.088 125 W CA -0.512 56.747 57.345 -0.143 0.000 1.235 125 W CB 1.530 30.872 29.460 -0.196 0.000 1.362 125 W HN 0.368 nan 8.180 nan 0.000 0.592 126 T N 0.837 115.522 114.554 0.218 0.000 2.887 126 T HA 0.429 4.779 4.350 -0.000 0.000 0.288 126 T C 0.907 175.699 174.700 0.154 0.000 1.021 126 T CA -0.073 62.110 62.100 0.139 0.000 1.000 126 T CB 1.661 70.586 68.868 0.095 0.000 1.034 126 T HN 0.522 nan 8.240 nan 0.000 0.467 127 A N 2.049 124.952 122.820 0.139 0.000 1.873 127 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 127 A C 2.130 179.773 177.584 0.099 0.000 1.193 127 A CA 2.191 54.302 52.037 0.123 0.000 0.629 127 A CB -0.820 18.294 19.000 0.190 0.000 0.826 127 A HN 0.736 nan 8.150 nan 0.000 0.447 128 Q N -0.225 119.648 119.800 0.123 0.000 2.084 128 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 128 Q C 1.896 177.981 176.000 0.141 0.000 0.978 128 Q CA 2.151 58.025 55.803 0.117 0.000 0.844 128 Q CB -0.386 28.423 28.738 0.118 0.000 0.898 128 Q HN 0.758 nan 8.270 nan 0.000 0.426 129 E N -0.250 120.052 120.200 0.170 0.000 2.086 129 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 129 E C 1.987 178.799 176.600 0.354 0.000 1.012 129 E CA 1.552 58.106 56.400 0.256 0.000 0.812 129 E CB -0.274 29.584 29.700 0.262 0.000 0.743 129 E HN 0.456 nan 8.360 nan 0.000 0.453 130 I N 0.482 121.176 120.570 0.207 0.000 2.226 130 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 130 I C 2.365 178.494 176.117 0.019 0.000 1.100 130 I CA 0.789 62.027 61.300 -0.103 0.000 1.374 130 I CB -0.185 37.503 38.000 -0.520 0.000 1.057 130 I HN 0.007 nan 8.210 nan 0.000 0.413 131 V N 0.633 120.596 119.914 0.083 0.000 2.307 131 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 131 V C 2.076 178.370 176.094 0.333 0.000 1.045 131 V CA 1.924 64.333 62.300 0.182 0.000 1.024 131 V CB -0.668 31.218 31.823 0.105 0.000 0.651 131 V HN 0.395 nan 8.190 nan 0.000 0.449 132 D N -0.466 120.099 120.400 0.274 0.000 2.117 132 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 132 D C 1.934 178.435 176.300 0.336 0.000 0.987 132 D CA 1.336 55.498 54.000 0.269 0.000 0.829 132 D CB -0.329 40.593 40.800 0.202 0.000 0.961 132 D HN 0.435 nan 8.370 nan 0.000 0.460 133 F N 1.851 121.952 119.950 0.253 0.000 2.126 133 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 133 F C 2.518 178.495 175.800 0.295 0.000 1.096 133 F CA 1.379 59.570 58.000 0.318 0.000 1.255 133 F CB -0.067 39.151 39.000 0.362 0.000 0.997 133 F HN -0.146 nan 8.300 nan 0.000 0.479 134 S N 0.153 116.121 115.700 0.448 0.000 2.359 134 S HA -0.232 4.238 4.470 -0.000 0.000 0.224 134 S C 1.840 176.469 174.600 0.049 0.000 1.035 134 S CA 1.749 60.116 58.200 0.279 0.000 1.018 134 S CB -0.868 62.465 63.200 0.221 0.000 0.876 134 S HN 0.354 nan 8.310 nan 0.000 0.448 135 F N 1.406 121.408 119.950 0.087 0.000 2.259 135 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 135 F C 2.538 178.309 175.800 -0.048 0.000 1.088 135 F CA 0.855 58.868 58.000 0.022 0.000 1.358 135 F CB -0.232 38.779 39.000 0.018 0.000 1.040 135 F HN 0.049 nan 8.300 nan 0.000 0.505 136 R N -0.367 120.156 120.500 0.039 0.000 2.070 136 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 136 R C 1.850 177.927 176.300 -0.371 0.000 1.138 136 R CA 1.861 57.818 56.100 -0.238 0.000 0.936 136 R CB -0.371 29.662 30.300 -0.444 0.000 0.839 136 R HN 0.301 nan 8.270 nan 0.000 0.429 137 H N -1.478 117.497 119.070 -0.158 0.000 2.648 137 H HA 0.226 4.782 4.556 -0.000 0.000 0.265 137 H C 0.670 175.966 175.328 -0.053 0.000 0.961 137 H CA 0.534 56.501 56.048 -0.135 0.000 1.185 137 H CB 0.649 30.269 29.762 -0.237 0.000 1.449 137 H HN 0.280 nan 8.280 nan 0.000 0.523 138 G N 0.679 109.501 108.800 0.037 0.000 2.552 138 G HA2 0.436 4.396 3.960 -0.000 0.000 0.318 138 G HA3 0.436 4.396 3.960 -0.000 0.000 0.318 138 G C -0.731 174.129 174.900 -0.066 0.000 1.240 138 G CA -0.358 44.738 45.100 -0.007 0.000 1.002 138 G HN 0.022 nan 8.290 nan 0.000 0.493 139 V N 0.521 120.386 119.914 -0.080 0.000 2.378 139 V HA 0.332 4.452 4.120 -0.000 0.000 0.288 139 V C 0.070 176.084 176.094 -0.134 0.000 1.016 139 V CA -0.600 61.648 62.300 -0.086 0.000 0.840 139 V CB 1.054 32.843 31.823 -0.058 0.000 0.994 139 V HN 0.810 nan 8.190 nan 0.000 0.431 140 Q N 4.791 124.511 119.800 -0.134 0.000 2.261 140 Q HA 0.466 4.806 4.340 -0.000 0.000 0.252 140 Q C -0.510 175.423 176.000 -0.111 0.000 0.915 140 Q CA -0.257 55.465 55.803 -0.136 0.000 0.915 140 Q CB 1.097 29.795 28.738 -0.066 0.000 1.204 140 Q HN 0.705 nan 8.270 nan 0.000 0.421 141 K N 1.981 122.283 120.400 -0.165 0.000 2.312 141 K HA 0.382 4.702 4.320 -0.000 0.000 0.236 141 K C -0.829 175.715 176.600 -0.093 0.000 1.079 141 K CA -1.080 55.087 56.287 -0.199 0.000 0.900 141 K CB 0.871 33.070 32.500 -0.502 0.000 1.297 141 K HN 0.522 nan 8.250 nan 0.000 0.498 142 E N 2.338 122.519 120.200 -0.030 0.000 2.344 142 E HA 0.143 4.493 4.350 -0.000 0.000 0.270 142 E C -2.376 174.320 176.600 0.159 0.000 1.021 142 E CA -1.943 54.508 56.400 0.085 0.000 0.887 142 E CB 0.307 30.081 29.700 0.124 0.000 0.997 142 E HN 0.197 nan 8.360 nan 0.000 0.429 143 P HA -0.148 nan 4.420 nan 0.000 0.264 143 P C -0.433 176.950 177.300 0.138 0.000 1.179 143 P CA 0.583 63.680 63.100 -0.005 0.000 0.763 143 P CB 0.095 31.775 31.700 -0.034 0.000 0.806 144 W N -0.432 120.930 121.300 0.104 0.000 2.869 144 W HA -0.283 4.377 4.660 -0.000 0.000 0.285 144 W C 1.565 178.084 176.519 -0.000 0.000 1.098 144 W CA 1.012 58.373 57.345 0.026 0.000 0.571 144 W CB -3.051 26.434 29.460 0.041 0.000 2.131 144 W HN 0.673 nan 8.180 nan 0.000 1.367 145 H N -0.456 118.713 119.070 0.165 0.000 2.457 145 H HA 0.331 4.887 4.556 -0.000 0.000 0.297 145 H C 1.439 176.828 175.328 0.101 0.000 1.092 145 H CA 1.668 57.783 56.048 0.112 0.000 1.309 145 H CB -0.226 29.573 29.762 0.061 0.000 1.382 145 H HN 0.382 nan 8.280 nan 0.000 0.535 146 G N -0.851 107.597 108.800 -0.587 0.000 2.368 146 G HA2 0.111 4.071 3.960 -0.000 0.000 0.302 146 G HA3 0.111 4.071 3.960 -0.000 0.000 0.302 146 G C -1.402 173.171 174.900 -0.545 0.000 1.329 146 G CA -0.463 44.397 45.100 -0.401 0.000 0.935 146 G HN 0.297 nan 8.290 nan 0.000 0.590 147 M N 1.167 120.657 119.600 -0.185 0.000 2.188 147 M HA 0.534 5.014 4.480 -0.000 0.000 0.354 147 M C -0.268 176.055 176.300 0.039 0.000 1.342 147 M CA 0.278 55.549 55.300 -0.048 0.000 1.117 147 M CB 0.477 33.106 32.600 0.049 0.000 1.670 147 M HN 0.690 nan 8.290 nan 0.000 0.466 148 E N 4.764 125.045 120.200 0.134 0.000 2.294 148 E HA 0.140 4.490 4.350 -0.000 0.000 0.272 148 E C -1.873 174.861 176.600 0.224 0.000 0.896 148 E CA -0.586 55.944 56.400 0.217 0.000 0.802 148 E CB 1.487 31.363 29.700 0.292 0.000 1.267 148 E HN 0.642 nan 8.360 nan 0.000 0.406 149 Y N 3.242 123.574 120.300 0.054 0.000 2.805 149 Y HA 0.019 4.568 4.550 -0.000 0.000 0.331 149 Y C -0.314 175.664 175.900 0.129 0.000 1.241 149 Y CA 1.107 59.204 58.100 -0.004 0.000 1.546 149 Y CB 0.692 39.102 38.460 -0.085 0.000 1.248 149 Y HN 0.308 nan 8.280 nan 0.000 0.559 150 S N 6.098 121.739 115.700 -0.099 0.000 2.756 150 S HA 0.338 4.808 4.470 -0.000 0.000 0.303 150 S C 0.175 174.749 174.600 -0.043 0.000 1.135 150 S CA -0.896 57.303 58.200 -0.001 0.000 1.066 150 S CB 0.402 63.645 63.200 0.071 0.000 1.008 150 S HN 0.877 nan 8.310 nan 0.000 0.482 151 N N 3.066 121.732 118.700 -0.056 0.000 2.250 151 N HA -0.065 4.675 4.740 -0.000 0.000 0.181 151 N C 1.351 177.032 175.510 0.285 0.000 1.017 151 N CA 1.390 54.467 53.050 0.045 0.000 0.866 151 N CB -0.304 38.020 38.487 -0.271 0.000 0.985 151 N HN 0.648 nan 8.380 nan 0.000 0.429 152 T N 0.301 115.013 114.554 0.262 0.000 2.788 152 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 152 T C 1.955 176.719 174.700 0.106 0.000 1.044 152 T CA 1.303 63.567 62.100 0.274 0.000 1.139 152 T CB -0.591 68.391 68.868 0.191 0.000 0.867 152 T HN 0.353 nan 8.240 nan 0.000 0.454 153 G N -0.057 108.770 108.800 0.045 0.000 2.442 153 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 153 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 153 G C 1.204 175.995 174.900 -0.182 0.000 1.141 153 G CA 0.515 45.556 45.100 -0.098 0.000 0.763 153 G HN 0.495 nan 8.290 nan 0.000 0.554 154 Y N 0.096 120.359 120.300 -0.060 0.000 2.337 154 Y HA 0.028 4.578 4.550 -0.000 0.000 0.293 154 Y C 2.953 178.812 175.900 -0.068 0.000 1.123 154 Y CA 0.474 58.533 58.100 -0.068 0.000 1.201 154 Y CB -0.190 38.242 38.460 -0.047 0.000 1.011 154 Y HN 0.042 nan 8.280 nan 0.000 0.545 155 V N 0.152 120.138 119.914 0.121 0.000 2.343 155 V HA -0.306 3.813 4.120 -0.000 0.000 0.247 155 V C 2.144 178.228 176.094 -0.016 0.000 1.051 155 V CA 1.733 64.062 62.300 0.050 0.000 1.036 155 V CB -0.702 31.152 31.823 0.051 0.000 0.654 155 V HN 0.392 nan 8.190 nan 0.000 0.451 156 L N -0.089 121.082 121.223 -0.087 0.000 2.275 156 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 156 L C 2.578 179.424 176.870 -0.039 0.000 1.119 156 L CA 1.165 55.900 54.840 -0.176 0.000 0.790 156 L CB -0.664 41.166 42.059 -0.381 0.000 0.919 156 L HN 0.348 nan 8.230 nan 0.000 0.443 157 A N 0.227 122.966 122.820 -0.136 0.000 1.930 157 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 157 A C 2.406 179.898 177.584 -0.153 0.000 1.176 157 A CA 1.263 53.181 52.037 -0.199 0.000 0.632 157 A CB -0.968 17.834 19.000 -0.331 0.000 0.819 157 A HN 0.391 nan 8.150 nan 0.000 0.445 158 G N -0.495 108.220 108.800 -0.142 0.000 2.432 158 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 158 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 158 G C 1.591 176.552 174.900 0.103 0.000 1.135 158 G CA 1.182 46.187 45.100 -0.159 0.000 0.767 158 G HN 0.465 nan 8.290 nan 0.000 0.550 159 M N -0.077 119.598 119.600 0.125 0.000 2.156 159 M HA 0.130 4.610 4.480 -0.000 0.000 0.264 159 M C 2.495 178.850 176.300 0.092 0.000 1.067 159 M CA 1.008 56.437 55.300 0.215 0.000 1.131 159 M CB -0.269 32.550 32.600 0.364 0.000 1.368 159 M HN 0.170 nan 8.290 nan 0.000 0.416 160 I N 0.304 120.808 120.570 -0.109 0.000 2.163 160 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 160 I C 2.240 178.201 176.117 -0.261 0.000 1.085 160 I CA 1.482 62.456 61.300 -0.543 0.000 1.347 160 I CB -0.525 36.921 38.000 -0.924 0.000 1.044 160 I HN 0.266 nan 8.210 nan 0.000 0.408 161 I N 0.936 121.408 120.570 -0.163 0.000 2.127 161 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 161 I C 2.882 178.977 176.117 -0.038 0.000 1.075 161 I CA 1.515 62.739 61.300 -0.127 0.000 1.334 161 I CB -0.594 37.368 38.000 -0.063 0.000 1.040 161 I HN 0.200 nan 8.210 nan 0.000 0.405 162 A N 0.061 122.924 122.820 0.071 0.000 1.883 162 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 162 A C 2.374 180.002 177.584 0.074 0.000 1.186 162 A CA 1.964 54.049 52.037 0.080 0.000 0.624 162 A CB -1.152 17.931 19.000 0.140 0.000 0.822 162 A HN 0.542 nan 8.150 nan 0.000 0.444 163 H N -0.339 118.753 119.070 0.037 0.000 2.270 163 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 163 H C 1.923 177.289 175.328 0.063 0.000 1.077 163 H CA 1.907 57.999 56.048 0.074 0.000 1.294 163 H CB -0.074 29.782 29.762 0.156 0.000 1.371 163 H HN 0.402 nan 8.280 nan 0.000 0.491 164 E N -0.223 120.046 120.200 0.114 0.000 2.171 164 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 164 E C 2.216 178.781 176.600 -0.057 0.000 0.997 164 E CA 1.801 58.235 56.400 0.057 0.000 0.810 164 E CB -0.410 29.339 29.700 0.081 0.000 0.738 164 E HN 0.720 nan 8.360 nan 0.000 0.467 165 T N -3.822 110.682 114.554 -0.082 0.000 3.037 165 T HA 0.260 4.610 4.350 -0.000 0.000 0.251 165 T C 1.542 176.202 174.700 -0.066 0.000 1.079 165 T CA 0.765 62.818 62.100 -0.078 0.000 1.067 165 T CB 0.311 69.123 68.868 -0.094 0.000 0.948 165 T HN 0.216 nan 8.240 nan 0.000 0.496 166 G N 1.451 110.199 108.800 -0.085 0.000 2.168 166 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 166 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 166 G C -0.114 174.757 174.900 -0.049 0.000 0.997 166 G CA 0.617 45.670 45.100 -0.078 0.000 0.708 166 G HN 0.727 nan 8.290 nan 0.000 0.520 167 K N -0.476 119.895 120.400 -0.049 0.000 2.480 167 K HA 0.532 4.852 4.320 -0.000 0.000 0.258 167 K C -2.859 173.678 176.600 -0.105 0.000 0.990 167 K CA -2.415 53.836 56.287 -0.061 0.000 0.857 167 K CB 2.192 34.666 32.500 -0.043 0.000 1.384 167 K HN -0.116 nan 8.250 nan 0.000 0.446 168 P HA -0.086 nan 4.420 nan 0.000 0.267 168 P C -0.069 177.030 177.300 -0.335 0.000 1.200 168 P CA 0.172 62.982 63.100 -0.483 0.000 0.772 168 P CB 0.110 31.311 31.700 -0.832 0.000 0.855 169 Y N 1.000 121.183 120.300 -0.194 0.000 2.384 169 Y HA -0.207 4.343 4.550 -0.000 0.000 0.289 169 Y C 1.922 177.830 175.900 0.013 0.000 1.152 169 Y CA 1.329 59.410 58.100 -0.031 0.000 1.258 169 Y CB -2.046 36.439 38.460 0.041 0.000 0.979 169 Y HN 0.298 nan 8.280 nan 0.000 0.549 170 S N 0.027 115.636 115.700 -0.152 0.000 2.368 170 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 170 S C 1.378 175.987 174.600 0.015 0.000 1.030 170 S CA 1.382 59.596 58.200 0.023 0.000 0.999 170 S CB -0.761 62.437 63.200 -0.003 0.000 0.844 170 S HN 0.506 nan 8.310 nan 0.000 0.459 171 D N 1.038 121.422 120.400 -0.026 0.000 2.104 171 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 171 D C 1.824 178.130 176.300 0.010 0.000 0.994 171 D CA 1.694 55.691 54.000 -0.004 0.000 0.830 171 D CB -0.570 40.224 40.800 -0.010 0.000 0.959 171 D HN 0.653 nan 8.370 nan 0.000 0.452 172 H N -0.296 118.740 119.070 -0.056 0.000 2.321 172 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 172 H C 1.767 177.017 175.328 -0.130 0.000 1.087 172 H CA 1.106 57.120 56.048 -0.057 0.000 1.319 172 H CB -0.333 29.423 29.762 -0.010 0.000 1.379 172 H HN -0.005 nan 8.280 nan 0.000 0.501 173 L N 0.436 121.543 121.223 -0.194 0.000 2.083 173 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 173 L C 2.727 179.016 176.870 -0.967 0.000 1.083 173 L CA 1.748 56.265 54.840 -0.539 0.000 0.752 173 L CB -0.816 41.006 42.059 -0.394 0.000 0.899 173 L HN 0.269 nan 8.230 nan 0.000 0.433 174 R N -0.680 119.473 120.500 -0.577 0.000 2.057 174 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 174 R C 2.476 178.655 176.300 -0.202 0.000 1.136 174 R CA 1.546 57.431 56.100 -0.358 0.000 0.952 174 R CB -0.128 30.171 30.300 -0.001 0.000 0.848 174 R HN 0.491 nan 8.270 nan 0.000 0.430 175 S N -0.087 115.526 115.700 -0.145 0.000 2.428 175 S HA 0.003 4.472 4.470 -0.000 0.000 0.230 175 S C 1.757 176.289 174.600 -0.112 0.000 1.014 175 S CA 0.404 58.554 58.200 -0.084 0.000 0.957 175 S CB 0.010 63.187 63.200 -0.039 0.000 0.784 175 S HN 0.255 nan 8.310 nan 0.000 0.499 176 R N 0.203 120.575 120.500 -0.215 0.000 2.265 176 R HA 0.490 4.830 4.340 -0.000 0.000 0.194 176 R C 1.438 177.649 176.300 -0.149 0.000 0.931 176 R CA 0.391 56.365 56.100 -0.209 0.000 1.032 176 R CB -0.341 29.726 30.300 -0.388 0.000 0.980 176 R HN 0.507 nan 8.270 nan 0.000 0.497 177 I N -1.603 118.850 120.570 -0.195 0.000 3.664 177 I HA 0.049 4.219 4.170 -0.000 0.000 0.251 177 I C 1.178 177.368 176.117 0.122 0.000 1.134 177 I CA 0.068 61.350 61.300 -0.030 0.000 1.520 177 I CB -0.184 37.806 38.000 -0.016 0.000 1.638 177 I HN -0.217 nan 8.210 nan 0.000 0.431 178 F N 2.100 122.071 119.950 0.035 0.000 2.069 178 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 178 F C 2.703 178.494 175.800 -0.015 0.000 1.113 178 F CA 1.360 59.353 58.000 -0.012 0.000 1.214 178 F CB -1.612 37.324 39.000 -0.107 0.000 0.978 178 F HN 0.043 nan 8.300 nan 0.000 0.474 179 A N 0.583 123.495 122.820 0.152 0.000 1.855 179 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 179 A C 0.099 177.722 177.584 0.064 0.000 1.191 179 A CA 1.428 53.513 52.037 0.080 0.000 0.613 179 A CB -2.123 16.904 19.000 0.045 0.000 0.829 179 A HN 0.278 nan 8.150 nan 0.000 0.442 180 P HA -0.085 nan 4.420 nan 0.000 0.219 180 P C 0.979 178.320 177.300 0.068 0.000 1.146 180 P CA 0.821 63.951 63.100 0.049 0.000 0.808 180 P CB -0.062 31.659 31.700 0.036 0.000 0.779 181 L N -2.618 118.668 121.223 0.105 0.000 2.592 181 L HA 0.272 4.612 4.340 -0.000 0.000 0.227 181 L C 1.278 178.205 176.870 0.095 0.000 1.127 181 L CA 0.484 55.395 54.840 0.118 0.000 0.884 181 L CB -0.881 41.292 42.059 0.191 0.000 1.065 181 L HN 0.098 nan 8.230 nan 0.000 0.457 182 G N 1.113 109.958 108.800 0.075 0.000 2.225 182 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 182 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 182 G C 0.274 175.188 174.900 0.023 0.000 1.024 182 G CA 0.032 45.157 45.100 0.043 0.000 0.784 182 G HN 0.338 nan 8.290 nan 0.000 0.507 183 M N -0.245 119.376 119.600 0.035 0.000 2.383 183 M HA 0.288 4.767 4.480 -0.000 0.000 0.337 183 M C 1.230 177.418 176.300 -0.186 0.000 1.422 183 M CA 0.358 55.626 55.300 -0.053 0.000 1.333 183 M CB 0.541 33.126 32.600 -0.026 0.000 1.488 183 M HN 0.115 nan 8.290 nan 0.000 0.454 184 K N 0.567 120.853 120.400 -0.190 0.000 2.374 184 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 184 K C -0.170 176.166 176.600 -0.440 0.000 1.023 184 K CA 0.325 56.466 56.287 -0.244 0.000 1.103 184 K CB 0.567 33.007 32.500 -0.100 0.000 0.848 184 K HN 0.485 nan 8.250 nan 0.000 0.528 185 D N 0.452 120.555 120.400 -0.495 0.000 2.720 185 D HA 0.093 4.733 4.640 -0.000 0.000 0.285 185 D C -0.865 175.037 176.300 -0.663 0.000 1.359 185 D CA 0.171 53.880 54.000 -0.486 0.000 0.818 185 D CB 1.234 41.996 40.800 -0.062 0.000 1.108 185 D HN -0.158 nan 8.370 nan 0.000 0.474 186 T N 0.395 114.252 114.554 -1.161 0.000 2.879 186 T HA 0.379 4.729 4.350 -0.000 0.000 0.290 186 T C -0.851 173.172 174.700 -1.127 0.000 0.993 186 T CA -0.579 60.930 62.100 -0.985 0.000 0.975 186 T CB 1.694 69.864 68.868 -1.164 0.000 0.981 186 T HN -0.004 nan 8.240 nan 0.000 0.439 187 W N 1.689 122.749 121.300 -0.401 0.000 2.950 187 W HA 0.561 5.221 4.660 -0.000 0.000 0.340 187 W C -1.027 175.422 176.519 -0.117 0.000 1.139 187 W CA -0.914 56.328 57.345 -0.173 0.000 1.188 187 W CB 1.877 31.320 29.460 -0.028 0.000 1.426 187 W HN 0.228 nan 8.180 nan 0.000 0.531 188 V N 2.167 122.251 119.914 0.283 0.000 2.318 188 V HA 0.194 4.314 4.120 -0.000 0.000 0.271 188 V C 1.092 177.329 176.094 0.239 0.000 1.030 188 V CA 0.109 62.566 62.300 0.261 0.000 0.844 188 V CB 0.630 32.661 31.823 0.346 0.000 1.015 188 V HN 0.907 nan 8.190 nan 0.000 0.460 189 G N 3.359 112.262 108.800 0.172 0.000 2.448 189 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 189 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 189 G C 1.357 176.308 174.900 0.086 0.000 1.127 189 G CA 1.404 46.602 45.100 0.164 0.000 0.766 189 G HN 0.626 nan 8.290 nan 0.000 0.552 190 T N -0.094 114.464 114.554 0.007 0.000 2.821 190 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 190 T C 1.726 176.176 174.700 -0.415 0.000 1.046 190 T CA 1.111 63.070 62.100 -0.236 0.000 1.139 190 T CB -0.186 68.474 68.868 -0.347 0.000 0.871 190 T HN 0.468 nan 8.240 nan 0.000 0.454 191 H N 0.043 119.109 119.070 -0.007 0.000 2.893 191 H HA 0.402 4.958 4.556 -0.000 0.000 0.270 191 H C 0.184 175.535 175.328 0.038 0.000 1.095 191 H CA 0.021 56.050 56.048 -0.030 0.000 1.186 191 H CB 1.164 30.847 29.762 -0.131 0.000 1.562 191 H HN 0.423 nan 8.280 nan 0.000 0.536 192 E N 1.094 121.407 120.200 0.188 0.000 2.293 192 E HA 0.313 4.663 4.350 -0.000 0.000 0.270 192 E C -0.698 176.002 176.600 0.167 0.000 0.879 192 E CA -0.596 55.937 56.400 0.222 0.000 0.756 192 E CB 2.408 32.326 29.700 0.363 0.000 1.208 192 E HN -0.104 nan 8.360 nan 0.000 0.428 193 T N 2.641 117.241 114.554 0.076 0.000 2.817 193 T HA 0.385 4.735 4.350 -0.000 0.000 0.293 193 T C -0.494 174.041 174.700 -0.275 0.000 0.964 193 T CA -0.341 61.701 62.100 -0.096 0.000 1.085 193 T CB -0.069 68.715 68.868 -0.139 0.000 0.921 193 T HN 0.321 nan 8.240 nan 0.000 0.502 194 F N 2.015 121.634 119.950 -0.551 0.000 2.556 194 F HA 0.779 5.306 4.527 -0.000 0.000 0.327 194 F C -2.796 172.587 175.800 -0.696 0.000 1.059 194 F CA -3.420 53.917 58.000 -1.106 0.000 0.953 194 F CB 0.126 38.522 39.000 -1.008 0.000 1.227 194 F HN 0.203 nan 8.300 nan 0.000 0.478 195 P HA 0.227 nan 4.420 nan 0.000 0.273 195 P C 0.648 177.795 177.300 -0.254 0.000 1.428 195 P CA -0.052 62.809 63.100 -0.398 0.000 0.995 195 P CB 0.905 32.448 31.700 -0.262 0.000 1.286 196 I N 3.361 123.699 120.570 -0.387 0.000 2.335 196 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 196 I C 1.889 177.961 176.117 -0.074 0.000 1.129 196 I CA 1.528 62.690 61.300 -0.230 0.000 1.402 196 I CB -0.269 37.544 38.000 -0.311 0.000 1.069 196 I HN 0.314 nan 8.210 nan 0.000 0.424 197 E N 0.813 120.962 120.200 -0.084 0.000 2.472 197 E HA -0.215 4.135 4.350 -0.000 0.000 0.200 197 E C 1.755 178.364 176.600 0.015 0.000 1.046 197 E CA 0.936 57.317 56.400 -0.032 0.000 0.871 197 E CB -0.348 29.328 29.700 -0.040 0.000 0.806 197 E HN 0.545 nan 8.360 nan 0.000 0.533 198 R N 0.335 120.848 120.500 0.023 0.000 2.397 198 R HA 0.188 4.528 4.340 -0.000 0.000 0.241 198 R C 0.437 176.812 176.300 0.126 0.000 0.914 198 R CA -0.157 55.980 56.100 0.061 0.000 1.071 198 R CB 0.513 30.832 30.300 0.032 0.000 1.116 198 R HN 0.157 nan 8.270 nan 0.000 0.524 199 E N 1.452 121.712 120.200 0.100 0.000 2.316 199 E HA 0.241 4.591 4.350 -0.000 0.000 0.275 199 E C -0.650 175.928 176.600 -0.036 0.000 1.029 199 E CA -0.381 56.049 56.400 0.049 0.000 0.871 199 E CB 0.952 30.724 29.700 0.119 0.000 1.022 199 E HN 0.162 nan 8.360 nan 0.000 0.418 200 A N 5.340 127.999 122.820 -0.268 0.000 2.546 200 A HA 0.030 4.350 4.320 -0.000 0.000 0.243 200 A C 0.068 177.578 177.584 -0.124 0.000 1.063 200 A CA -0.176 51.623 52.037 -0.398 0.000 0.757 200 A CB 0.243 18.721 19.000 -0.870 0.000 0.991 200 A HN 0.560 nan 8.150 nan 0.000 0.503 201 R N 1.467 121.893 120.500 -0.124 0.000 2.643 201 R HA 0.311 4.651 4.340 -0.000 0.000 0.270 201 R C 0.618 176.743 176.300 -0.293 0.000 1.061 201 R CA 0.451 56.395 56.100 -0.260 0.000 1.107 201 R CB -0.131 29.966 30.300 -0.339 0.000 0.999 201 R HN 0.799 nan 8.270 nan 0.000 0.460 202 G N 1.282 109.761 108.800 -0.535 0.000 2.371 202 G HA2 0.518 4.478 3.960 -0.000 0.000 0.326 202 G HA3 0.518 4.478 3.960 -0.000 0.000 0.326 202 G C -1.347 173.128 174.900 -0.707 0.000 1.127 202 G CA -0.372 44.486 45.100 -0.403 0.000 0.885 202 G HN 0.395 nan 8.290 nan 0.000 0.477 203 Y N 1.520 121.810 120.300 -0.017 0.000 2.326 203 Y HA 0.401 4.951 4.550 -0.000 0.000 0.331 203 Y C 0.274 176.158 175.900 -0.027 0.000 0.962 203 Y CA -1.071 56.976 58.100 -0.087 0.000 1.167 203 Y CB 2.129 40.508 38.460 -0.135 0.000 1.148 203 Y HN 0.185 nan 8.280 nan 0.000 0.463 204 M N 4.317 123.946 119.600 0.048 0.000 2.146 204 M HA 0.207 4.686 4.480 -0.000 0.000 0.357 204 M C -0.320 176.103 176.300 0.205 0.000 1.261 204 M CA -0.027 55.386 55.300 0.188 0.000 1.106 204 M CB 0.184 32.881 32.600 0.163 0.000 1.612 204 M HN 0.660 nan 8.290 nan 0.000 0.470 205 H N 1.621 120.727 119.070 0.061 0.000 2.489 205 H HA 0.507 5.063 4.556 -0.000 0.000 0.322 205 H C -0.270 175.110 175.328 0.087 0.000 1.091 205 H CA -0.574 55.403 56.048 -0.118 0.000 1.291 205 H CB 1.255 30.637 29.762 -0.633 0.000 1.436 205 H HN 0.746 nan 8.280 nan 0.000 0.480 206 A N 2.107 124.971 122.820 0.073 0.000 2.301 206 A HA 0.445 4.765 4.320 -0.000 0.000 0.298 206 A C 1.307 178.988 177.584 0.161 0.000 1.185 206 A CA 0.034 52.166 52.037 0.157 0.000 0.830 206 A CB 0.539 19.436 19.000 -0.171 0.000 1.112 206 A HN 0.924 nan 8.150 nan 0.000 0.508 207 A N 2.853 125.800 122.820 0.212 0.000 1.917 207 A HA 0.200 4.520 4.320 -0.000 0.000 0.219 207 A C 1.701 179.358 177.584 0.121 0.000 1.182 207 A CA 1.906 54.042 52.037 0.165 0.000 0.633 207 A CB -1.019 18.072 19.000 0.152 0.000 0.819 207 A HN 1.842 nan 8.150 nan 0.000 0.448 214 Q N 0.113 119.600 119.800 -0.521 0.000 2.339 214 Q HA 0.122 4.462 4.340 -0.000 0.000 0.205 214 Q C -0.194 175.489 176.000 -0.528 0.000 0.925 214 Q CA 0.344 55.696 55.803 -0.751 0.000 0.898 214 Q CB 0.515 28.307 28.738 -1.576 0.000 1.013 214 Q HN 0.435 nan 8.270 nan 0.000 0.504 215 W N 0.980 122.192 121.300 -0.146 0.000 2.804 215 W HA 0.446 5.106 4.660 -0.000 0.000 0.352 215 W C -0.243 176.234 176.519 -0.070 0.000 1.153 215 W CA -1.300 55.985 57.345 -0.102 0.000 1.119 215 W CB 0.279 29.672 29.460 -0.113 0.000 1.448 215 W HN -0.067 nan 8.180 nan 0.000 0.600 220 A N 0.076 122.569 122.820 -0.546 0.000 2.169 220 A HA 0.608 4.928 4.320 -0.000 0.000 0.212 220 A C 1.994 179.463 177.584 -0.192 0.000 1.153 220 A CA 1.587 53.197 52.037 -0.711 0.000 0.756 220 A CB -0.388 17.805 19.000 -1.345 0.000 0.813 220 A HN 2.444 nan 8.150 nan 0.000 0.471 221 G N -0.571 108.214 108.800 -0.026 0.000 2.528 221 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.262 221 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.262 221 G C -0.769 174.378 174.900 0.411 0.000 1.200 221 G CA 0.187 45.389 45.100 0.169 0.000 0.951 221 G HN 0.448 nan 8.290 nan 0.000 0.566 222 D N 2.039 122.689 120.400 0.417 0.000 2.342 222 D HA 0.693 5.332 4.640 -0.000 0.000 0.243 222 D C -1.822 174.581 176.300 0.171 0.000 1.019 222 D CA -0.702 53.511 54.000 0.354 0.000 0.864 222 D CB 1.900 42.787 40.800 0.146 0.000 1.315 222 D HN 0.379 nan 8.370 nan 0.000 0.468 223 P HA 0.313 nan 4.420 nan 0.000 0.279 223 P C -0.980 176.132 177.300 -0.313 0.000 1.252 223 P CA -0.547 62.115 63.100 -0.729 0.000 0.811 223 P CB 1.030 32.002 31.700 -1.213 0.000 1.035 224 V N 1.062 120.832 119.914 -0.240 0.000 2.495 224 V HA 0.192 4.312 4.120 -0.000 0.000 0.298 224 V C 0.360 176.420 176.094 -0.056 0.000 1.031 224 V CA -0.237 61.983 62.300 -0.135 0.000 0.871 224 V CB 0.771 32.489 31.823 -0.176 0.000 0.988 224 V HN 0.803 nan 8.190 nan 0.000 0.432 225 D N 3.736 124.108 120.400 -0.047 0.000 2.701 225 D HA -0.176 4.464 4.640 -0.000 0.000 0.235 225 D C 1.244 177.482 176.300 -0.103 0.000 1.155 225 D CA 1.984 55.970 54.000 -0.024 0.000 0.649 225 D CB -1.059 39.783 40.800 0.070 0.000 1.050 225 D HN 1.619 nan 8.370 nan 0.000 0.425 226 G N -1.998 106.698 108.800 -0.173 0.000 2.162 226 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.260 226 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.260 226 G C 0.418 175.080 174.900 -0.397 0.000 0.976 226 G CA 0.854 45.813 45.100 -0.235 0.000 0.655 226 G HN 1.568 nan 8.290 nan 0.000 0.533 227 V N -4.428 115.235 119.914 -0.418 0.000 3.007 227 V HA 0.894 5.014 4.120 -0.000 0.000 0.311 227 V C -0.294 175.644 176.094 -0.259 0.000 1.120 227 V CA -1.950 60.112 62.300 -0.396 0.000 0.980 227 V CB 1.787 33.359 31.823 -0.419 0.000 1.033 227 V HN 0.364 nan 8.190 nan 0.000 0.429 228 W N 0.915 122.256 121.300 0.069 0.000 2.551 228 W HA 0.410 5.070 4.660 -0.000 0.000 0.330 228 W C -0.243 176.270 176.519 -0.010 0.000 1.063 228 W CA -0.362 57.053 57.345 0.117 0.000 1.222 228 W CB 1.810 31.412 29.460 0.236 0.000 1.349 228 W HN 0.790 nan 8.180 nan 0.000 0.536 229 D N 1.566 122.110 120.400 0.239 0.000 2.342 229 D HA -0.005 4.634 4.640 -0.000 0.000 0.260 229 D C 0.950 177.005 176.300 -0.408 0.000 1.278 229 D CA 0.419 54.319 54.000 -0.167 0.000 0.910 229 D CB 0.792 41.578 40.800 -0.023 0.000 1.079 229 D HN 0.285 nan 8.370 nan 0.000 0.496 230 S N 1.402 116.627 115.700 -0.792 0.000 2.557 230 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 230 S C 1.588 175.717 174.600 -0.785 0.000 0.969 230 S CA -0.302 57.032 58.200 -1.443 0.000 0.927 230 S CB 0.184 62.362 63.200 -1.703 0.000 0.806 230 S HN 0.403 nan 8.310 nan 0.000 0.489 231 T N 3.105 117.337 114.554 -0.537 0.000 2.649 231 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 231 T C 1.091 175.674 174.700 -0.196 0.000 1.036 231 T CA 2.048 63.918 62.100 -0.384 0.000 1.157 231 T CB -0.348 68.342 68.868 -0.297 0.000 0.861 231 T HN 0.658 nan 8.240 nan 0.000 0.445 232 E N -1.060 119.084 120.200 -0.093 0.000 2.558 232 E HA 0.088 4.437 4.350 -0.000 0.000 0.205 232 E C 0.928 177.629 176.600 0.168 0.000 1.006 232 E CA -0.462 55.955 56.400 0.028 0.000 0.961 232 E CB 0.187 29.895 29.700 0.014 0.000 1.044 232 E HN 0.440 nan 8.360 nan 0.000 0.465 233 W N 0.593 121.860 121.300 -0.055 0.000 2.333 233 W HA -0.109 4.551 4.660 -0.000 0.000 0.316 233 W C 0.865 177.396 176.519 0.019 0.000 1.215 233 W CA 0.585 57.906 57.345 -0.040 0.000 1.278 233 W CB -0.575 28.840 29.460 -0.076 0.000 1.154 233 W HN 0.035 nan 8.180 nan 0.000 0.486 234 F N 3.392 123.397 119.950 0.093 0.000 2.404 234 F HA 0.391 4.918 4.527 -0.000 0.000 0.354 234 F C -1.839 173.964 175.800 0.006 0.000 1.122 234 F CA -3.722 54.274 58.000 -0.006 0.000 1.080 234 F CB 0.547 39.472 39.000 -0.125 0.000 1.131 234 F HN -0.342 nan 8.300 nan 0.000 0.471 235 P HA 0.062 nan 4.420 nan 0.000 0.271 235 P C 0.836 177.813 177.300 -0.538 0.000 1.226 235 P CA 0.083 62.951 63.100 -0.387 0.000 0.765 235 P CB 1.160 32.699 31.700 -0.269 0.000 0.835 236 L N 2.539 123.650 121.223 -0.188 0.000 2.191 236 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 236 L C 2.538 179.364 176.870 -0.075 0.000 1.103 236 L CA 1.899 56.700 54.840 -0.065 0.000 0.769 236 L CB -0.758 41.337 42.059 0.059 0.000 0.908 236 L HN 0.457 nan 8.230 nan 0.000 0.438 237 S N -0.283 115.356 115.700 -0.101 0.000 2.469 237 S HA -0.107 4.363 4.470 -0.000 0.000 0.238 237 S C 1.973 176.517 174.600 -0.093 0.000 0.998 237 S CA 0.895 59.062 58.200 -0.055 0.000 0.957 237 S CB -0.629 62.558 63.200 -0.021 0.000 0.764 237 S HN 0.444 nan 8.310 nan 0.000 0.514 238 G N 0.692 109.302 108.800 -0.317 0.000 2.484 238 G HA2 0.243 4.203 3.960 -0.000 0.000 0.218 238 G HA3 0.243 4.203 3.960 -0.000 0.000 0.218 238 G C 1.475 176.302 174.900 -0.122 0.000 1.130 238 G CA 0.530 45.244 45.100 -0.644 0.000 0.784 238 G HN 0.747 nan 8.290 nan 0.000 0.543 239 A N -0.341 122.570 122.820 0.153 0.000 1.911 239 A HA 0.185 4.505 4.320 -0.000 0.000 0.212 239 A C 1.402 179.112 177.584 0.209 0.000 1.189 239 A CA 1.221 53.464 52.037 0.343 0.000 0.639 239 A CB -0.237 18.988 19.000 0.375 0.000 0.839 239 A HN 0.413 nan 8.150 nan 0.000 0.449 240 N N -1.867 116.915 118.700 0.136 0.000 1.387 240 N HA -0.295 4.445 4.740 -0.000 0.000 0.119 240 N C 1.055 176.695 175.510 0.215 0.000 0.852 240 N CA 1.320 54.484 53.050 0.191 0.000 0.874 240 N CB -1.408 37.145 38.487 0.110 0.000 0.970 240 N HN 0.716 nan 8.380 nan 0.000 0.642 241 A N -0.087 122.792 122.820 0.098 0.000 2.216 241 A HA 0.314 4.634 4.320 -0.000 0.000 0.214 241 A C 2.171 179.780 177.584 0.042 0.000 1.160 241 A CA 2.261 54.213 52.037 -0.142 0.000 0.725 241 A CB -0.672 18.048 19.000 -0.466 0.000 0.784 241 A HN 0.831 nan 8.150 nan 0.000 0.472 242 A N -1.361 121.545 122.820 0.144 0.000 2.072 242 A HA 0.418 4.738 4.320 -0.000 0.000 0.216 242 A C 1.494 179.126 177.584 0.080 0.000 1.156 242 A CA 1.298 53.421 52.037 0.144 0.000 0.701 242 A CB -0.153 19.031 19.000 0.308 0.000 0.816 242 A HN 1.242 nan 8.150 nan 0.000 0.458 243 G N 0.119 108.992 108.800 0.123 0.000 5.413 243 G HA2 0.231 4.191 3.960 -0.000 0.000 0.206 243 G HA3 0.231 4.191 3.960 -0.000 0.000 0.206 243 G C -0.061 174.909 174.900 0.117 0.000 0.794 243 G CA 0.614 45.773 45.100 0.099 0.000 0.751 243 G HN 0.349 nan 8.290 nan 0.000 0.334 244 D N -0.231 120.245 120.400 0.126 0.000 2.339 244 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 244 D C 1.085 177.426 176.300 0.068 0.000 1.050 244 D CA -0.256 53.818 54.000 0.123 0.000 0.856 244 D CB 0.060 40.960 40.800 0.166 0.000 0.922 244 D HN 0.337 nan 8.370 nan 0.000 0.518 245 M N 0.438 120.054 119.600 0.027 0.000 2.255 245 M HA 0.320 4.800 4.480 -0.000 0.000 0.336 245 M C -0.585 175.648 176.300 -0.111 0.000 1.135 245 M CA -0.484 54.783 55.300 -0.055 0.000 1.145 245 M CB 2.226 34.729 32.600 -0.162 0.000 1.473 245 M HN -0.271 nan 8.290 nan 0.000 0.462 246 V N 1.322 121.140 119.914 -0.161 0.000 2.540 246 V HA 0.679 4.799 4.120 -0.000 0.000 0.302 246 V C -0.401 175.643 176.094 -0.084 0.000 1.035 246 V CA -0.246 61.942 62.300 -0.187 0.000 0.873 246 V CB 1.887 33.370 31.823 -0.565 0.000 0.992 246 V HN 0.979 nan 8.190 nan 0.000 0.428 247 S N 2.353 118.044 115.700 -0.015 0.000 2.703 247 S HA 0.768 5.237 4.470 -0.000 0.000 0.273 247 S C -0.689 173.978 174.600 0.111 0.000 1.178 247 S CA 0.060 58.245 58.200 -0.025 0.000 0.838 247 S CB 2.250 65.356 63.200 -0.156 0.000 1.178 247 S HN 1.016 nan 8.310 nan 0.000 0.494 248 T N 0.171 114.774 114.554 0.083 0.000 2.912 248 T HA 0.619 4.969 4.350 -0.000 0.000 0.288 248 T C -2.493 172.257 174.700 0.083 0.000 1.030 248 T CA -1.832 60.358 62.100 0.149 0.000 1.020 248 T CB 1.322 70.264 68.868 0.123 0.000 1.056 248 T HN 0.268 nan 8.240 nan 0.000 0.480 249 P HA -0.091 nan 4.420 nan 0.000 0.216 249 P C 1.685 179.017 177.300 0.053 0.000 1.150 249 P CA 0.701 63.814 63.100 0.022 0.000 0.837 249 P CB 0.085 31.770 31.700 -0.024 0.000 0.786 250 R N 0.207 120.742 120.500 0.058 0.000 2.096 250 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 250 R C 1.550 177.888 176.300 0.063 0.000 1.139 250 R CA 2.231 58.362 56.100 0.052 0.000 0.952 250 R CB -0.851 29.474 30.300 0.042 0.000 0.854 250 R HN 0.085 nan 8.270 nan 0.000 0.436 251 D N 0.110 120.543 120.400 0.055 0.000 2.144 251 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 251 D C 1.866 178.257 176.300 0.152 0.000 0.978 251 D CA 0.774 54.807 54.000 0.056 0.000 0.833 251 D CB -0.052 40.725 40.800 -0.039 0.000 0.961 251 D HN 0.192 nan 8.370 nan 0.000 0.470 252 I N 0.430 121.101 120.570 0.168 0.000 2.286 252 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 252 I C 2.324 178.612 176.117 0.285 0.000 1.115 252 I CA 0.679 62.155 61.300 0.293 0.000 1.392 252 I CB -0.943 37.191 38.000 0.223 0.000 1.065 252 I HN -0.046 nan 8.210 nan 0.000 0.418 253 V N 0.933 120.949 119.914 0.170 0.000 2.548 253 V HA -0.208 3.912 4.120 -0.000 0.000 0.249 253 V C 2.438 178.608 176.094 0.127 0.000 1.055 253 V CA 1.292 63.666 62.300 0.123 0.000 1.065 253 V CB -0.543 31.323 31.823 0.072 0.000 0.681 253 V HN 0.408 nan 8.190 nan 0.000 0.462 254 K N -0.449 120.040 120.400 0.149 0.000 2.063 254 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 254 K C 2.110 178.832 176.600 0.205 0.000 1.048 254 K CA 1.973 58.350 56.287 0.150 0.000 0.928 254 K CB -0.400 32.187 32.500 0.145 0.000 0.713 254 K HN 0.454 nan 8.250 nan 0.000 0.442 255 F N 2.115 122.149 119.950 0.139 0.000 2.102 255 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 255 F C 1.816 177.652 175.800 0.060 0.000 1.105 255 F CA 1.325 59.397 58.000 0.120 0.000 1.239 255 F CB -0.327 38.778 39.000 0.175 0.000 0.991 255 F HN -0.124 nan 8.300 nan 0.000 0.474 256 L N 0.150 121.332 121.223 -0.069 0.000 2.017 256 L HA -0.258 4.081 4.340 -0.000 0.000 0.208 256 L C 2.381 179.262 176.870 0.017 0.000 1.073 256 L CA 1.350 56.143 54.840 -0.079 0.000 0.745 256 L CB -1.020 41.091 42.059 0.088 0.000 0.894 256 L HN 0.172 nan 8.230 nan 0.000 0.432 257 N N 0.517 119.230 118.700 0.022 0.000 2.043 257 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 257 N C 1.886 177.399 175.510 0.005 0.000 1.037 257 N CA 1.779 54.847 53.050 0.030 0.000 0.851 257 N CB -0.427 38.078 38.487 0.030 0.000 1.027 257 N HN 0.333 nan 8.380 nan 0.000 0.422 258 A N 1.016 123.816 122.820 -0.034 0.000 1.908 258 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 258 A C 2.299 179.803 177.584 -0.133 0.000 1.181 258 A CA 1.133 53.138 52.037 -0.053 0.000 0.627 258 A CB -0.788 18.203 19.000 -0.016 0.000 0.818 258 A HN 0.258 nan 8.150 nan 0.000 0.445 259 L N -1.569 119.472 121.223 -0.303 0.000 1.994 259 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 259 L C 2.076 178.730 176.870 -0.360 0.000 1.071 259 L CA 2.039 56.606 54.840 -0.455 0.000 0.745 259 L CB -0.606 40.929 42.059 -0.873 0.000 0.892 259 L HN 0.351 nan 8.230 nan 0.000 0.431 260 F N -0.613 119.228 119.950 -0.181 0.000 2.661 260 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 260 F C 1.762 177.520 175.800 -0.070 0.000 1.137 260 F CA 0.467 58.403 58.000 -0.107 0.000 1.454 260 F CB -0.312 38.631 39.000 -0.095 0.000 1.103 260 F HN 0.154 nan 8.300 nan 0.000 0.577 261 D N -0.363 120.078 120.400 0.067 0.000 2.355 261 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 261 D C 2.024 178.326 176.300 0.003 0.000 1.004 261 D CA 0.987 55.007 54.000 0.033 0.000 0.880 261 D CB -0.077 40.736 40.800 0.020 0.000 0.911 261 D HN 0.268 nan 8.370 nan 0.000 0.528 262 G N 1.380 110.162 108.800 -0.030 0.000 2.160 262 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.251 262 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.251 262 G C 1.100 175.982 174.900 -0.030 0.000 1.008 262 G CA 0.123 45.201 45.100 -0.037 0.000 0.724 262 G HN 0.352 nan 8.290 nan 0.000 0.514 263 R N -0.823 119.656 120.500 -0.034 0.000 2.297 263 R HA 0.388 4.728 4.340 -0.000 0.000 0.197 263 R C 2.090 178.379 176.300 -0.018 0.000 0.943 263 R CA 0.835 56.925 56.100 -0.017 0.000 1.038 263 R CB 0.102 30.399 30.300 -0.005 0.000 0.957 263 R HN 0.580 nan 8.270 nan 0.000 0.484 264 I N -0.210 120.335 120.570 -0.042 0.000 3.578 264 I HA 0.069 4.239 4.170 -0.000 0.000 0.238 264 I C 0.589 176.694 176.117 -0.019 0.000 1.080 264 I CA -0.021 61.264 61.300 -0.024 0.000 1.538 264 I CB 0.103 38.086 38.000 -0.029 0.000 1.477 264 I HN -0.107 nan 8.210 nan 0.000 0.464 265 L N 1.872 123.068 121.223 -0.045 0.000 2.379 265 L HA 0.244 4.584 4.340 -0.000 0.000 0.269 265 L C -0.600 176.250 176.870 -0.034 0.000 1.084 265 L CA -0.889 53.934 54.840 -0.027 0.000 0.802 265 L CB 0.701 42.731 42.059 -0.047 0.000 1.175 265 L HN 0.318 nan 8.230 nan 0.000 0.448 266 D N 0.175 120.567 120.400 -0.013 0.000 2.384 266 D HA -0.060 4.580 4.640 -0.000 0.000 0.244 266 D C 0.670 176.961 176.300 -0.015 0.000 1.251 266 D CA -0.290 53.703 54.000 -0.011 0.000 0.961 266 D CB 0.575 41.375 40.800 -0.001 0.000 1.116 266 D HN 0.532 nan 8.370 nan 0.000 0.484 267 Q N -0.717 119.078 119.800 -0.008 0.000 2.096 267 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 267 Q C 1.619 177.640 176.000 0.035 0.000 0.982 267 Q CA 1.674 57.481 55.803 0.006 0.000 0.850 267 Q CB -0.048 28.688 28.738 -0.005 0.000 0.901 267 Q HN 0.393 nan 8.270 nan 0.000 0.422 268 K N 0.449 120.856 120.400 0.012 0.000 2.026 268 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 268 K C 1.909 178.561 176.600 0.088 0.000 1.048 268 K CA 1.410 57.719 56.287 0.037 0.000 0.929 268 K CB -0.090 32.402 32.500 -0.012 0.000 0.713 268 K HN -0.018 nan 8.250 nan 0.000 0.439 269 R N -0.007 120.489 120.500 -0.007 0.000 2.115 269 R HA 0.043 4.383 4.340 -0.000 0.000 0.226 269 R C 2.092 178.255 176.300 -0.229 0.000 1.100 269 R CA 0.813 56.826 56.100 -0.145 0.000 0.980 269 R CB -0.806 29.437 30.300 -0.096 0.000 0.875 269 R HN 0.247 nan 8.270 nan 0.000 0.445 270 L N -0.754 120.405 121.223 -0.107 0.000 2.046 270 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 270 L C 1.866 178.715 176.870 -0.036 0.000 1.077 270 L CA 1.637 56.402 54.840 -0.125 0.000 0.747 270 L CB -0.656 41.336 42.059 -0.112 0.000 0.896 270 L HN 0.317 nan 8.230 nan 0.000 0.432 271 W N 0.655 121.889 121.300 -0.110 0.000 2.338 271 W HA -0.211 4.449 4.660 -0.000 0.000 0.304 271 W C 2.327 178.820 176.519 -0.043 0.000 1.212 271 W CA 1.936 59.248 57.345 -0.054 0.000 1.264 271 W CB -0.007 29.429 29.460 -0.040 0.000 1.142 271 W HN 0.140 nan 8.180 nan 0.000 0.512 272 E N -0.016 120.197 120.200 0.021 0.000 2.058 272 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 272 E C 2.161 178.691 176.600 -0.117 0.000 0.997 272 E CA 1.907 58.185 56.400 -0.204 0.000 0.801 272 E CB -0.921 28.656 29.700 -0.206 0.000 0.746 272 E HN 0.461 nan 8.360 nan 0.000 0.450 273 M N 0.642 120.136 119.600 -0.177 0.000 2.086 273 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 273 M C 2.223 178.507 176.300 -0.028 0.000 1.067 273 M CA 1.898 57.173 55.300 -0.042 0.000 1.116 273 M CB 0.042 32.572 32.600 -0.117 0.000 1.348 273 M HN -0.043 nan 8.290 nan 0.000 0.407 274 K N -2.586 117.757 120.400 -0.095 0.000 2.370 274 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 274 K C 0.375 176.914 176.600 -0.102 0.000 1.070 274 K CA 0.706 56.973 56.287 -0.033 0.000 0.998 274 K CB 0.427 32.964 32.500 0.061 0.000 0.911 274 K HN 0.201 nan 8.250 nan 0.000 0.533 275 D N 0.433 120.645 120.400 -0.314 0.000 2.473 275 D HA -0.017 4.623 4.640 -0.000 0.000 0.242 275 D C -0.251 175.655 176.300 -0.657 0.000 1.106 275 D CA 0.058 53.801 54.000 -0.429 0.000 0.854 275 D CB 0.216 40.777 40.800 -0.397 0.000 1.192 275 D HN 0.062 nan 8.370 nan 0.000 0.503 276 N N 1.854 120.000 118.700 -0.923 0.000 2.895 276 N HA 0.121 4.861 4.740 -0.000 0.000 0.277 276 N C -0.471 174.928 175.510 -0.186 0.000 1.185 276 N CA -0.076 52.571 53.050 -0.671 0.000 1.106 276 N CB -0.579 37.424 38.487 -0.807 0.000 1.422 276 N HN 0.189 nan 8.380 nan 0.000 0.521 277 I N -1.505 118.975 120.570 -0.149 0.000 2.863 277 I HA 0.666 4.836 4.170 -0.000 0.000 0.311 277 I C -0.165 175.935 176.117 -0.027 0.000 1.026 277 I CA -0.629 60.622 61.300 -0.081 0.000 1.077 277 I CB 1.773 39.734 38.000 -0.066 0.000 1.262 277 I HN -0.054 nan 8.210 nan 0.000 0.461 278 K N 2.342 122.734 120.400 -0.013 0.000 2.536 278 K HA 0.552 4.872 4.320 -0.000 0.000 0.269 278 K C -2.787 173.823 176.600 0.016 0.000 0.965 278 K CA -1.727 54.569 56.287 0.016 0.000 0.860 278 K CB 2.117 34.644 32.500 0.046 0.000 1.423 278 K HN 0.339 nan 8.250 nan 0.000 0.438 279 P HA 0.030 nan 4.420 nan 0.000 0.267 279 P C -1.532 175.794 177.300 0.044 0.000 1.201 279 P CA 0.061 63.176 63.100 0.025 0.000 0.775 279 P CB 0.596 32.309 31.700 0.021 0.000 0.854 280 A N 2.385 125.238 122.820 0.055 0.000 2.547 280 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 280 A C -1.815 175.841 177.584 0.120 0.000 1.056 280 A CA -0.418 51.669 52.037 0.084 0.000 0.688 280 A CB 0.857 19.892 19.000 0.058 0.000 1.282 280 A HN 0.420 nan 8.150 nan 0.000 0.400 281 F N 2.108 122.037 119.950 -0.035 0.000 2.467 281 F HA 0.781 5.308 4.527 -0.000 0.000 0.336 281 F C -1.496 174.250 175.800 -0.092 0.000 1.123 281 F CA -1.443 56.508 58.000 -0.081 0.000 0.964 281 F CB 1.198 40.131 39.000 -0.111 0.000 1.136 281 F HN 0.491 nan 8.300 nan 0.000 0.447 282 F N 8.845 128.231 119.950 -0.941 0.000 2.539 282 F HA 0.594 5.121 4.527 -0.000 0.000 0.318 282 F C -2.591 172.402 175.800 -1.345 0.000 1.135 282 F CA -2.406 54.906 58.000 -1.147 0.000 0.915 282 F CB 1.937 40.471 39.000 -0.777 0.000 1.176 282 F HN 0.313 nan 8.300 nan 0.000 0.440 283 P HA 0.270 nan 4.420 nan 0.000 0.285 283 P C -0.456 176.441 177.300 -0.672 0.000 1.259 283 P CA -0.297 62.072 63.100 -1.218 0.000 0.794 283 P CB 1.621 32.531 31.700 -1.316 0.000 0.940 284 G N 1.313 110.005 108.800 -0.180 0.000 4.649 284 G HA2 0.322 4.282 3.960 -0.000 0.000 0.312 284 G HA3 0.322 4.282 3.960 -0.000 0.000 0.312 284 G C 0.474 175.328 174.900 -0.077 0.000 1.403 284 G CA -0.241 44.775 45.100 -0.141 0.000 1.248 284 G HN 0.580 nan 8.290 nan 0.000 0.581 285 S N 0.254 115.893 115.700 -0.102 0.000 2.632 285 S HA 0.241 4.711 4.470 -0.000 0.000 0.267 285 S C 0.820 175.334 174.600 -0.142 0.000 1.193 285 S CA -0.582 57.565 58.200 -0.088 0.000 1.003 285 S CB 0.976 64.119 63.200 -0.094 0.000 1.073 285 S HN 0.088 nan 8.310 nan 0.000 0.553 286 N N 0.264 118.843 118.700 -0.201 0.000 2.251 286 N HA 0.237 4.977 4.740 -0.000 0.000 0.217 286 N C -0.790 174.569 175.510 -0.251 0.000 1.124 286 N CA -0.006 52.866 53.050 -0.296 0.000 0.843 286 N CB 0.116 38.230 38.487 -0.622 0.000 1.024 286 N HN 0.534 nan 8.380 nan 0.000 0.501 287 T N 0.164 114.608 114.554 -0.184 0.000 2.870 287 T HA 0.145 4.494 4.350 -0.000 0.000 0.300 287 T C 1.684 176.331 174.700 -0.088 0.000 0.989 287 T CA -0.203 61.811 62.100 -0.144 0.000 1.139 287 T CB 1.305 70.085 68.868 -0.146 0.000 0.920 287 T HN 0.091 nan 8.240 nan 0.000 0.537 288 V N 0.189 120.061 119.914 -0.070 0.000 3.484 288 V HA 0.778 4.898 4.120 -0.000 0.000 0.252 288 V C 0.515 176.602 176.094 -0.012 0.000 1.282 288 V CA 0.342 62.622 62.300 -0.034 0.000 1.104 288 V CB -0.447 31.349 31.823 -0.044 0.000 0.868 288 V HN 0.939 nan 8.190 nan 0.000 0.457 289 A N 1.371 124.179 122.820 -0.020 0.000 2.602 289 A HA 0.791 5.111 4.320 -0.000 0.000 0.290 289 A C -1.291 176.289 177.584 -0.007 0.000 1.114 289 A CA -0.205 51.828 52.037 -0.006 0.000 0.683 289 A CB 1.400 20.393 19.000 -0.011 0.000 1.281 289 A HN 0.660 nan 8.150 nan 0.000 0.416 290 N N -0.016 118.687 118.700 0.005 0.000 2.331 290 N HA 0.567 5.307 4.740 -0.000 0.000 0.280 290 N C -0.006 175.476 175.510 -0.046 0.000 1.155 290 N CA -0.015 53.042 53.050 0.012 0.000 0.822 290 N CB 1.826 40.373 38.487 0.101 0.000 1.619 290 N HN 0.879 nan 8.380 nan 0.000 0.476 291 G N 0.148 108.915 108.800 -0.055 0.000 3.329 291 G HA2 0.220 4.180 3.960 -0.000 0.000 0.180 291 G HA3 0.220 4.180 3.960 -0.000 0.000 0.180 291 G C -0.764 173.970 174.900 -0.277 0.000 1.640 291 G CA -0.068 44.949 45.100 -0.138 0.000 1.018 291 G HN 0.685 nan 8.290 nan 0.000 0.581 292 H N -0.874 118.235 119.070 0.064 0.000 2.328 292 H HA 0.505 5.061 4.556 -0.000 0.000 0.230 292 H C 0.803 176.289 175.328 0.264 0.000 1.481 292 H CA 0.175 56.313 56.048 0.150 0.000 1.306 292 H CB 0.625 30.503 29.762 0.193 0.000 1.531 292 H HN 0.861 nan 8.280 nan 0.000 0.533 293 G N 0.463 109.448 108.800 0.309 0.000 2.421 293 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.188 293 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.188 293 G C -0.296 174.794 174.900 0.316 0.000 1.001 293 G CA -0.565 44.752 45.100 0.362 0.000 0.693 293 G HN 0.352 nan 8.290 nan 0.000 0.479 294 L N 1.371 122.727 121.223 0.223 0.000 2.362 294 L HA 0.723 5.063 4.340 -0.000 0.000 0.271 294 L C 0.109 177.019 176.870 0.067 0.000 1.002 294 L CA -1.078 53.866 54.840 0.175 0.000 0.818 294 L CB 2.087 44.240 42.059 0.156 0.000 1.298 294 L HN -0.008 nan 8.230 nan 0.000 0.420 295 L N 3.216 124.405 121.223 -0.056 0.000 2.325 295 L HA 0.438 4.778 4.340 -0.000 0.000 0.279 295 L C -0.889 175.948 176.870 -0.055 0.000 1.054 295 L CA -0.860 53.902 54.840 -0.130 0.000 0.804 295 L CB 1.609 43.460 42.059 -0.347 0.000 1.200 295 L HN 0.325 nan 8.230 nan 0.000 0.436 296 L N 4.209 125.405 121.223 -0.045 0.000 2.257 296 L HA 0.459 4.799 4.340 -0.000 0.000 0.290 296 L C -0.185 176.647 176.870 -0.064 0.000 1.044 296 L CA 0.399 55.221 54.840 -0.030 0.000 0.810 296 L CB 1.028 43.075 42.059 -0.019 0.000 1.193 296 L HN 0.508 nan 8.230 nan 0.000 0.425 297 M N 4.091 123.657 119.600 -0.056 0.000 2.190 297 M HA 0.494 4.974 4.480 -0.000 0.000 0.312 297 M C -0.369 175.809 176.300 -0.202 0.000 0.990 297 M CA -0.614 54.603 55.300 -0.138 0.000 0.927 297 M CB 1.962 34.520 32.600 -0.071 0.000 1.571 297 M HN 0.344 nan 8.290 nan 0.000 0.427 298 R N 2.321 122.618 120.500 -0.338 0.000 2.308 298 R HA 0.402 4.742 4.340 -0.000 0.000 0.305 298 R C -1.566 174.398 176.300 -0.561 0.000 1.053 298 R CA -0.188 55.741 56.100 -0.285 0.000 0.957 298 R CB 0.915 31.109 30.300 -0.177 0.000 1.022 298 R HN 0.601 nan 8.270 nan 0.000 0.461 299 Y N 1.047 121.317 120.300 -0.049 0.000 2.594 299 Y HA 0.210 4.760 4.550 -0.000 0.000 0.338 299 Y C 1.171 177.045 175.900 -0.043 0.000 1.019 299 Y CA 0.162 58.232 58.100 -0.050 0.000 1.306 299 Y CB 1.478 39.901 38.460 -0.061 0.000 1.094 299 Y HN 1.027 nan 8.280 nan 0.000 0.534 300 G N 1.743 110.568 108.800 0.042 0.000 2.665 300 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.326 300 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.326 300 G C 1.478 176.387 174.900 0.015 0.000 1.231 300 G CA 1.094 46.208 45.100 0.022 0.000 0.992 300 G HN 0.971 nan 8.290 nan 0.000 0.549 301 S N -0.157 115.553 115.700 0.017 0.000 2.593 301 S HA 0.504 4.974 4.470 -0.000 0.000 0.217 301 S C 1.041 175.648 174.600 0.013 0.000 0.966 301 S CA 1.191 59.396 58.200 0.008 0.000 0.914 301 S CB 0.062 63.263 63.200 0.001 0.000 0.776 301 S HN 0.981 nan 8.310 nan 0.000 0.523 302 S N 1.246 116.967 115.700 0.034 0.000 2.690 302 S HA 0.571 5.041 4.470 -0.000 0.000 0.291 302 S C -0.678 173.967 174.600 0.074 0.000 1.138 302 S CA -0.764 57.459 58.200 0.038 0.000 1.013 302 S CB 1.549 64.766 63.200 0.027 0.000 1.053 302 S HN 0.588 nan 8.310 nan 0.000 0.539 303 E N 1.459 121.692 120.200 0.056 0.000 2.274 303 E HA 0.354 4.704 4.350 -0.000 0.000 0.269 303 E C -1.638 174.994 176.600 0.052 0.000 0.891 303 E CA -0.419 56.020 56.400 0.066 0.000 0.784 303 E CB 0.881 30.589 29.700 0.012 0.000 1.225 303 E HN 0.488 nan 8.360 nan 0.000 0.412 304 L N 4.129 125.425 121.223 0.121 0.000 2.292 304 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 304 L C -0.105 176.779 176.870 0.022 0.000 1.065 304 L CA -0.505 54.365 54.840 0.051 0.000 0.806 304 L CB 1.121 43.244 42.059 0.108 0.000 1.175 304 L HN 0.411 nan 8.230 nan 0.000 0.431 305 K N 2.900 123.284 120.400 -0.027 0.000 2.334 305 K HA 0.586 4.906 4.320 -0.000 0.000 0.265 305 K C 0.125 176.806 176.600 0.135 0.000 1.039 305 K CA -0.241 56.084 56.287 0.063 0.000 0.920 305 K CB 1.741 34.318 32.500 0.128 0.000 1.160 305 K HN 0.843 nan 8.250 nan 0.000 0.451 306 G N 1.377 110.253 108.800 0.127 0.000 2.818 306 G HA2 0.164 4.124 3.960 -0.000 0.000 0.109 306 G HA3 0.164 4.124 3.960 -0.000 0.000 0.109 306 G C -1.414 173.579 174.900 0.155 0.000 1.206 306 G CA -0.172 45.031 45.100 0.171 0.000 1.243 306 G HN 0.491 nan 8.290 nan 0.000 0.609 307 H N -1.041 118.061 119.070 0.053 0.000 3.003 307 H HA 0.530 5.086 4.556 -0.000 0.000 0.327 307 H C -1.345 173.951 175.328 -0.054 0.000 1.353 307 H CA -0.196 55.852 56.048 -0.001 0.000 1.142 307 H CB 1.949 31.727 29.762 0.028 0.000 1.864 307 H HN 0.705 nan 8.280 nan 0.000 0.529 308 L N -0.019 121.232 121.223 0.046 0.000 2.322 308 L HA 0.935 5.275 4.340 -0.000 0.000 0.269 308 L C 0.053 176.917 176.870 -0.010 0.000 1.012 308 L CA -0.613 54.194 54.840 -0.056 0.000 0.815 308 L CB 1.940 43.846 42.059 -0.255 0.000 1.295 308 L HN 0.608 nan 8.230 nan 0.000 0.438 309 G N 0.764 109.549 108.800 -0.025 0.000 2.643 309 G HA2 0.650 4.610 3.960 -0.000 0.000 0.305 309 G HA3 0.650 4.610 3.960 -0.000 0.000 0.305 309 G C -1.551 173.385 174.900 0.061 0.000 1.387 309 G CA -0.480 44.628 45.100 0.012 0.000 0.982 309 G HN 0.628 nan 8.290 nan 0.000 0.501 310 Q N 1.043 120.923 119.800 0.132 0.000 2.290 310 Q HA 0.608 4.948 4.340 -0.000 0.000 0.269 310 Q C -1.353 174.864 176.000 0.362 0.000 1.016 310 Q CA -0.487 55.482 55.803 0.277 0.000 0.754 310 Q CB 2.981 31.916 28.738 0.330 0.000 1.247 310 Q HN 0.569 nan 8.270 nan 0.000 0.451 311 I N 2.381 123.097 120.570 0.243 0.000 2.752 311 I HA 0.398 4.568 4.170 -0.000 0.000 0.295 311 I C -2.638 173.401 176.117 -0.130 0.000 1.219 311 I CA -2.540 58.719 61.300 -0.068 0.000 1.030 311 I CB 2.743 40.719 38.000 -0.039 0.000 1.259 311 I HN 0.356 nan 8.210 nan 0.000 0.423 312 P HA 0.109 nan 4.420 nan 0.000 0.255 312 P C 0.521 177.689 177.300 -0.220 0.000 1.173 312 P CA 1.451 64.378 63.100 -0.289 0.000 0.780 312 P CB 0.150 31.619 31.700 -0.385 0.000 0.758 313 G N 2.433 111.215 108.800 -0.030 0.000 2.253 313 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.251 313 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.251 313 G C 0.031 175.093 174.900 0.271 0.000 0.998 313 G CA -0.217 44.894 45.100 0.018 0.000 0.621 313 G HN 0.595 nan 8.290 nan 0.000 0.524 314 H N 0.913 120.030 119.070 0.078 0.000 2.638 314 H HA 0.654 5.210 4.556 -0.000 0.000 0.317 314 H C -0.486 174.914 175.328 0.120 0.000 1.006 314 H CA -0.118 56.019 56.048 0.149 0.000 1.222 314 H CB 1.362 31.231 29.762 0.178 0.000 1.419 314 H HN 0.129 nan 8.280 nan 0.000 0.489 315 T N 2.784 117.444 114.554 0.175 0.000 2.815 315 T HA 0.461 4.811 4.350 -0.000 0.000 0.289 315 T C -0.192 174.504 174.700 -0.007 0.000 1.000 315 T CA -0.894 61.263 62.100 0.095 0.000 0.958 315 T CB 0.617 69.541 68.868 0.092 0.000 0.944 315 T HN 0.583 nan 8.240 nan 0.000 0.442 316 S N 3.231 118.923 115.700 -0.013 0.000 2.536 316 S HA 0.841 5.311 4.470 -0.000 0.000 0.298 316 S C -0.872 173.700 174.600 -0.046 0.000 1.083 316 S CA -0.987 57.175 58.200 -0.064 0.000 0.995 316 S CB 1.353 64.517 63.200 -0.061 0.000 1.058 316 S HN 0.508 nan 8.310 nan 0.000 0.488 317 I N 3.122 123.654 120.570 -0.063 0.000 2.500 317 I HA 0.352 4.521 4.170 -0.000 0.000 0.286 317 I C -0.382 175.716 176.117 -0.032 0.000 1.063 317 I CA -0.625 60.652 61.300 -0.039 0.000 1.062 317 I CB 1.618 39.581 38.000 -0.061 0.000 1.223 317 I HN 0.966 nan 8.210 nan 0.000 0.435 318 M N 4.649 124.264 119.600 0.025 0.000 2.598 318 M HA 1.014 5.494 4.480 -0.000 0.000 0.317 318 M C -0.261 176.066 176.300 0.045 0.000 1.179 318 M CA -0.373 54.953 55.300 0.043 0.000 0.936 318 M CB 3.027 35.697 32.600 0.117 0.000 1.713 318 M HN 0.538 nan 8.290 nan 0.000 0.460 319 G N 1.099 109.905 108.800 0.009 0.000 2.338 319 G HA2 0.485 4.445 3.960 -0.000 0.000 0.295 319 G HA3 0.485 4.445 3.960 -0.000 0.000 0.295 319 G C -2.477 172.336 174.900 -0.145 0.000 1.461 319 G CA -1.148 43.939 45.100 -0.022 0.000 0.817 319 G HN 0.980 nan 8.290 nan 0.000 0.556 320 R N 0.423 120.722 120.500 -0.334 0.000 2.460 320 R HA 0.552 4.892 4.340 -0.000 0.000 0.303 320 R C -1.021 175.044 176.300 -0.391 0.000 0.968 320 R CA -0.696 55.089 56.100 -0.525 0.000 0.889 320 R CB 1.591 31.157 30.300 -1.224 0.000 1.123 320 R HN 0.397 nan 8.270 nan 0.000 0.455 321 D N 3.354 123.593 120.400 -0.268 0.000 2.393 321 D HA 0.039 4.679 4.640 -0.000 0.000 0.232 321 D C -0.124 176.064 176.300 -0.188 0.000 1.192 321 D CA 0.095 53.988 54.000 -0.178 0.000 0.882 321 D CB 0.932 41.659 40.800 -0.122 0.000 1.038 321 D HN 0.722 nan 8.370 nan 0.000 0.499 322 E N 2.098 122.189 120.200 -0.181 0.000 2.265 322 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 322 E C 1.171 177.731 176.600 -0.065 0.000 0.996 322 E CA 0.793 57.117 56.400 -0.128 0.000 0.832 322 E CB 0.477 30.140 29.700 -0.062 0.000 0.756 322 E HN 0.627 nan 8.360 nan 0.000 0.491 323 E N -0.265 119.901 120.200 -0.056 0.000 2.046 323 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 323 E C 2.261 178.839 176.600 -0.038 0.000 0.982 323 E CA 1.693 58.073 56.400 -0.035 0.000 0.800 323 E CB 0.055 29.738 29.700 -0.027 0.000 0.756 323 E HN 0.278 nan 8.360 nan 0.000 0.449 324 T N -3.575 110.948 114.554 -0.052 0.000 3.040 324 T HA 0.232 4.582 4.350 -0.000 0.000 0.252 324 T C 1.565 176.232 174.700 -0.054 0.000 1.064 324 T CA 0.719 62.790 62.100 -0.047 0.000 1.110 324 T CB 0.775 69.613 68.868 -0.050 0.000 0.921 324 T HN 0.299 nan 8.240 nan 0.000 0.480 325 G N 1.447 110.200 108.800 -0.078 0.000 2.175 325 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.244 325 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.244 325 G C 0.321 175.163 174.900 -0.097 0.000 0.982 325 G CA -0.053 44.996 45.100 -0.085 0.000 0.641 325 G HN 1.211 nan 8.290 nan 0.000 0.527 326 A N 0.020 122.781 122.820 -0.099 0.000 2.511 326 A HA 0.758 5.078 4.320 -0.000 0.000 0.242 326 A C 0.746 178.253 177.584 -0.129 0.000 1.069 326 A CA 1.324 53.304 52.037 -0.095 0.000 0.763 326 A CB 0.491 19.437 19.000 -0.090 0.000 1.001 326 A HN 2.131 nan 8.150 nan 0.000 0.498 327 A N 2.152 124.915 122.820 -0.096 0.000 2.365 327 A HA 0.770 5.090 4.320 -0.000 0.000 0.318 327 A C -0.627 176.923 177.584 -0.057 0.000 1.091 327 A CA -0.486 51.494 52.037 -0.096 0.000 0.763 327 A CB 0.869 19.830 19.000 -0.066 0.000 1.248 327 A HN 2.004 nan 8.150 nan 0.000 0.442 328 L N -0.480 120.708 121.223 -0.058 0.000 2.479 328 L HA 1.014 5.354 4.340 -0.000 0.000 0.255 328 L C -0.918 175.937 176.870 -0.026 0.000 1.026 328 L CA -0.857 53.956 54.840 -0.045 0.000 0.842 328 L CB 2.042 44.047 42.059 -0.090 0.000 1.444 328 L HN 0.637 nan 8.230 nan 0.000 0.409 329 M N 2.695 122.279 119.600 -0.026 0.000 2.165 329 M HA 0.656 5.136 4.480 -0.000 0.000 0.283 329 M C -2.307 173.940 176.300 -0.089 0.000 0.978 329 M CA -0.650 54.627 55.300 -0.038 0.000 0.948 329 M CB 1.712 34.313 32.600 0.002 0.000 1.599 329 M HN 0.790 nan 8.290 nan 0.000 0.450 330 L N 6.600 127.745 121.223 -0.130 0.000 2.325 330 L HA 0.802 5.142 4.340 -0.000 0.000 0.281 330 L C -1.740 174.992 176.870 -0.230 0.000 1.004 330 L CA -0.354 54.383 54.840 -0.171 0.000 0.823 330 L CB 0.911 42.866 42.059 -0.174 0.000 1.236 330 L HN 0.821 nan 8.230 nan 0.000 0.415 331 I N 4.918 125.274 120.570 -0.357 0.000 2.499 331 I HA 0.335 4.504 4.170 -0.000 0.000 0.288 331 I C -0.809 175.041 176.117 -0.445 0.000 1.048 331 I CA -0.623 60.362 61.300 -0.524 0.000 1.062 331 I CB 1.988 39.338 38.000 -1.083 0.000 1.238 331 I HN 0.597 nan 8.210 nan 0.000 0.426 332 Q N 4.389 124.079 119.800 -0.184 0.000 2.274 332 Q HA 0.389 4.729 4.340 -0.000 0.000 0.260 332 Q C -0.444 175.641 176.000 0.141 0.000 0.974 332 Q CA -0.886 54.926 55.803 0.015 0.000 0.876 332 Q CB 1.718 30.509 28.738 0.088 0.000 1.297 332 Q HN 0.659 nan 8.270 nan 0.000 0.446 333 N N 0.983 119.853 118.700 0.284 0.000 2.389 333 N HA 0.067 4.807 4.740 -0.000 0.000 0.237 333 N C -1.063 174.691 175.510 0.405 0.000 1.148 333 N CA -0.291 52.993 53.050 0.391 0.000 0.854 333 N CB 0.613 39.323 38.487 0.373 0.000 1.115 333 N HN 0.326 nan 8.380 nan 0.000 0.492 334 S N -1.131 114.765 115.700 0.325 0.000 2.503 334 S HA 0.883 5.353 4.470 -0.000 0.000 0.301 334 S C 0.055 174.821 174.600 0.276 0.000 1.087 334 S CA -0.569 57.841 58.200 0.350 0.000 1.042 334 S CB 1.865 65.230 63.200 0.276 0.000 1.043 334 S HN 0.588 nan 8.310 nan 0.000 0.489 335 G N 0.498 109.488 108.800 0.317 0.000 2.788 335 G HA2 0.870 4.830 3.960 -0.000 0.000 0.293 335 G HA3 0.870 4.830 3.960 -0.000 0.000 0.293 335 G C -1.530 173.552 174.900 0.303 0.000 1.392 335 G CA -0.179 45.085 45.100 0.273 0.000 0.810 335 G HN 1.007 nan 8.290 nan 0.000 0.508 336 A N -2.213 120.770 122.820 0.272 0.000 2.557 336 A HA 0.789 5.109 4.320 -0.000 0.000 0.292 336 A C 0.670 178.357 177.584 0.172 0.000 1.139 336 A CA 0.485 52.679 52.037 0.262 0.000 0.665 336 A CB 0.787 19.947 19.000 0.267 0.000 1.285 336 A HN 1.902 nan 8.150 nan 0.000 0.433 337 G N -0.927 107.945 108.800 0.121 0.000 2.887 337 G HA2 0.277 4.237 3.960 -0.000 0.000 0.211 337 G HA3 0.277 4.237 3.960 -0.000 0.000 0.211 337 G C -0.030 174.689 174.900 -0.302 0.000 1.152 337 G CA 0.871 45.941 45.100 -0.051 0.000 0.769 337 G HN 0.646 nan 8.290 nan 0.000 0.541 338 D N -0.428 119.870 120.400 -0.169 0.000 2.256 338 D HA 0.247 4.887 4.640 -0.000 0.000 0.240 338 D C 0.614 176.818 176.300 -0.159 0.000 1.062 338 D CA -0.895 52.987 54.000 -0.195 0.000 0.832 338 D CB 1.223 42.003 40.800 -0.032 0.000 1.135 338 D HN -0.065 nan 8.370 nan 0.000 0.484 339 F N 1.838 121.711 119.950 -0.128 0.000 2.225 339 F HA -0.166 4.361 4.527 -0.000 0.000 0.302 339 F C 2.039 177.799 175.800 -0.067 0.000 1.068 339 F CA 1.270 59.190 58.000 -0.133 0.000 1.327 339 F CB -0.071 38.809 39.000 -0.200 0.000 1.043 339 F HN 0.593 nan 8.300 nan 0.000 0.506 340 E N -0.997 119.284 120.200 0.135 0.000 2.734 340 E HA 0.165 4.515 4.350 -0.000 0.000 0.211 340 E C 0.438 177.088 176.600 0.083 0.000 0.991 340 E CA -0.092 56.365 56.400 0.094 0.000 1.065 340 E CB -0.014 29.733 29.700 0.079 0.000 1.047 340 E HN 0.075 nan 8.360 nan 0.000 0.470 341 S N 0.565 116.317 115.700 0.087 0.000 2.558 341 S HA -0.055 4.414 4.470 -0.000 0.000 0.288 341 S C 0.691 175.337 174.600 0.077 0.000 1.318 341 S CA -0.518 57.752 58.200 0.116 0.000 1.056 341 S CB 0.115 63.416 63.200 0.168 0.000 0.853 341 S HN 0.415 nan 8.310 nan 0.000 0.505 342 F N 5.513 125.382 119.950 -0.135 0.000 2.147 342 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 342 F C 1.131 176.732 175.800 -0.331 0.000 1.084 342 F CA 1.764 59.589 58.000 -0.293 0.000 1.268 342 F CB -0.619 38.078 39.000 -0.504 0.000 1.009 342 F HN 0.810 nan 8.300 nan 0.000 0.486 343 Y N -0.999 119.170 120.300 -0.219 0.000 2.509 343 Y HA -0.085 4.465 4.550 -0.000 0.000 0.293 343 Y C 1.913 177.703 175.900 -0.183 0.000 1.133 343 Y CA 0.390 58.289 58.100 -0.335 0.000 1.283 343 Y CB -0.492 37.802 38.460 -0.277 0.000 1.001 343 Y HN 0.137 nan 8.280 nan 0.000 0.555 344 L N 0.314 121.539 121.223 0.003 0.000 2.327 344 L HA 0.011 4.351 4.340 -0.000 0.000 0.192 344 L C 2.316 179.176 176.870 -0.018 0.000 1.158 344 L CA 1.524 56.381 54.840 0.029 0.000 0.813 344 L CB -1.117 40.983 42.059 0.070 0.000 1.021 344 L HN 0.151 nan 8.230 nan 0.000 0.481 345 K N -0.962 119.435 120.400 -0.006 0.000 2.288 345 K HA -0.003 4.317 4.320 -0.000 0.000 0.201 345 K C 1.620 178.200 176.600 -0.034 0.000 1.048 345 K CA 1.297 57.585 56.287 0.003 0.000 0.956 345 K CB -0.659 31.860 32.500 0.033 0.000 0.746 345 K HN 0.269 nan 8.250 nan 0.000 0.461 346 G N 1.222 109.937 108.800 -0.141 0.000 2.679 346 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.212 346 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.212 346 G C 1.331 176.148 174.900 -0.139 0.000 1.137 346 G CA 0.250 45.249 45.100 -0.167 0.000 0.787 346 G HN 0.198 nan 8.290 nan 0.000 0.534 347 V N 1.286 121.114 119.914 -0.144 0.000 2.453 347 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 347 V C 2.229 178.241 176.094 -0.137 0.000 1.068 347 V CA 2.083 64.305 62.300 -0.130 0.000 1.070 347 V CB -0.323 31.458 31.823 -0.071 0.000 0.664 347 V HN 0.420 nan 8.190 nan 0.000 0.461 348 N N -0.270 118.413 118.700 -0.029 0.000 2.459 348 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 348 N C 1.595 177.148 175.510 0.071 0.000 1.046 348 N CA 1.137 54.251 53.050 0.107 0.000 0.904 348 N CB 0.014 38.599 38.487 0.164 0.000 0.964 348 N HN 0.679 nan 8.380 nan 0.000 0.444 349 E N 0.864 121.050 120.200 -0.023 0.000 2.016 349 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 349 E C -0.755 175.773 176.600 -0.119 0.000 0.985 349 E CA 0.813 57.204 56.400 -0.014 0.000 0.802 349 E CB -0.756 28.998 29.700 0.089 0.000 0.762 349 E HN 0.308 nan 8.360 nan 0.000 0.448 350 P HA -0.115 nan 4.420 nan 0.000 0.218 350 P C 1.605 178.752 177.300 -0.256 0.000 1.148 350 P CA 1.026 63.950 63.100 -0.294 0.000 0.822 350 P CB 0.012 31.434 31.700 -0.464 0.000 0.784 351 V N 1.199 120.940 119.914 -0.288 0.000 2.343 351 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 351 V C 2.510 178.362 176.094 -0.404 0.000 1.051 351 V CA 2.257 64.318 62.300 -0.398 0.000 1.036 351 V CB -1.308 30.183 31.823 -0.553 0.000 0.654 351 V HN 0.127 nan 8.190 nan 0.000 0.451 352 D N -0.031 120.238 120.400 -0.218 0.000 2.097 352 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 352 D C 2.409 178.663 176.300 -0.076 0.000 0.989 352 D CA 1.146 55.118 54.000 -0.047 0.000 0.827 352 D CB -0.032 40.837 40.800 0.115 0.000 0.966 352 D HN 0.287 nan 8.370 nan 0.000 0.456 353 R N 0.400 120.847 120.500 -0.089 0.000 2.096 353 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 353 R C 2.493 178.725 176.300 -0.113 0.000 1.127 353 R CA 0.394 56.444 56.100 -0.083 0.000 0.968 353 R CB -1.042 29.211 30.300 -0.078 0.000 0.861 353 R HN 0.204 nan 8.270 nan 0.000 0.440 354 V N 2.002 121.821 119.914 -0.159 0.000 2.261 354 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 354 V C 2.548 178.553 176.094 -0.148 0.000 1.047 354 V CA 1.679 63.873 62.300 -0.176 0.000 1.015 354 V CB -0.490 31.202 31.823 -0.217 0.000 0.642 354 V HN 0.176 nan 8.190 nan 0.000 0.446 355 L N -0.571 120.557 121.223 -0.158 0.000 2.083 355 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 355 L C 2.512 179.336 176.870 -0.077 0.000 1.083 355 L CA 1.613 56.379 54.840 -0.123 0.000 0.752 355 L CB -0.607 41.368 42.059 -0.140 0.000 0.899 355 L HN 0.361 nan 8.230 nan 0.000 0.433 356 E N 0.092 120.253 120.200 -0.064 0.000 2.077 356 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 356 E C 2.314 178.884 176.600 -0.050 0.000 0.989 356 E CA 1.222 57.596 56.400 -0.044 0.000 0.800 356 E CB -0.129 29.550 29.700 -0.034 0.000 0.746 356 E HN 0.499 nan 8.360 nan 0.000 0.452 357 A N 0.779 123.560 122.820 -0.066 0.000 1.930 357 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 357 A C 2.118 179.667 177.584 -0.058 0.000 1.175 357 A CA 0.944 52.943 52.037 -0.063 0.000 0.627 357 A CB -0.530 18.421 19.000 -0.083 0.000 0.815 357 A HN 0.164 nan 8.150 nan 0.000 0.443 358 I N -0.321 120.209 120.570 -0.067 0.000 2.163 358 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 358 I C 2.556 178.649 176.117 -0.041 0.000 1.085 358 I CA 2.097 63.364 61.300 -0.055 0.000 1.347 358 I CB -0.211 37.750 38.000 -0.065 0.000 1.044 358 I HN 0.414 nan 8.210 nan 0.000 0.408 359 K N 1.227 121.602 120.400 -0.041 0.000 2.062 359 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 359 K C 1.723 178.308 176.600 -0.025 0.000 1.051 359 K CA 1.687 57.955 56.287 -0.030 0.000 0.941 359 K CB -0.142 32.341 32.500 -0.028 0.000 0.719 359 K HN 0.359 nan 8.250 nan 0.000 0.440 360 N N 0.102 118.786 118.700 -0.027 0.000 2.381 360 N HA -0.122 4.618 4.740 -0.000 0.000 0.182 360 N C 1.637 177.135 175.510 -0.020 0.000 1.025 360 N CA 1.034 54.071 53.050 -0.022 0.000 0.888 360 N CB 0.071 38.544 38.487 -0.024 0.000 0.965 360 N HN 0.314 nan 8.380 nan 0.000 0.438 361 S N 0.713 116.400 115.700 -0.022 0.000 2.387 361 S HA -0.006 4.464 4.470 -0.000 0.000 0.226 361 S C 1.140 175.732 174.600 -0.014 0.000 1.026 361 S CA 0.285 58.475 58.200 -0.017 0.000 0.972 361 S CB -0.025 63.164 63.200 -0.018 0.000 0.814 361 S HN 0.151 nan 8.310 nan 0.000 0.477 362 R N 0.000 120.491 120.500 -0.016 0.000 2.786 362 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 362 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 362 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 362 R HN 0.000 nan 8.270 nan 0.000 0.535