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 1ml3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASCTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 P HA -0.002 nan 4.420 nan 0.000 0.259 2 P C -0.283 177.021 177.300 0.006 0.000 1.163 2 P CA 0.211 63.318 63.100 0.010 0.000 0.760 2 P CB 0.275 31.977 31.700 0.004 0.000 0.762 3 I N 2.738 123.320 120.570 0.020 0.000 3.639 3 I HA 0.267 4.436 4.170 -0.002 0.000 0.181 3 I C 0.798 176.908 176.117 -0.012 0.000 1.523 3 I CA 0.351 61.649 61.300 -0.003 0.000 0.713 3 I CB -0.375 37.663 38.000 0.063 0.000 1.888 3 I HN 0.257 nan 8.210 nan 0.000 0.943 4 K N 1.050 121.430 120.400 -0.032 0.000 2.690 4 K HA 0.515 4.834 4.320 -0.002 0.000 0.264 4 K C -1.496 175.134 176.600 0.050 0.000 1.040 4 K CA -0.234 56.052 56.287 -0.001 0.000 0.946 4 K CB 1.930 34.395 32.500 -0.058 0.000 1.268 4 K HN 0.209 nan 8.250 nan 0.000 0.473 5 V N 0.098 120.081 119.914 0.115 0.000 2.914 5 V HA 0.861 4.979 4.120 -0.002 0.000 0.314 5 V C 0.194 176.394 176.094 0.176 0.000 1.084 5 V CA -1.017 61.370 62.300 0.144 0.000 0.963 5 V CB 2.392 34.293 31.823 0.129 0.000 1.025 5 V HN 0.787 nan 8.190 nan 0.000 0.432 6 G N 2.595 111.508 108.800 0.188 0.000 2.744 6 G HA2 0.673 4.631 3.960 -0.002 0.000 0.286 6 G HA3 0.673 4.631 3.960 -0.002 0.000 0.286 6 G C -1.161 173.908 174.900 0.281 0.000 1.497 6 G CA -0.449 44.875 45.100 0.374 0.000 1.070 6 G HN 0.580 nan 8.290 nan 0.000 0.539 7 I N 2.109 122.859 120.570 0.298 0.000 2.325 7 I HA 0.205 4.374 4.170 -0.002 0.000 0.291 7 I C 0.261 176.605 176.117 0.378 0.000 1.019 7 I CA -0.455 61.023 61.300 0.297 0.000 1.302 7 I CB 1.435 39.659 38.000 0.373 0.000 1.401 7 I HN 0.432 nan 8.210 nan 0.000 0.485 8 N N 5.244 124.157 118.700 0.356 0.000 2.444 8 N HA 0.453 5.192 4.740 -0.002 0.000 0.262 8 N C -0.085 175.639 175.510 0.357 0.000 0.974 8 N CA -0.209 53.100 53.050 0.431 0.000 0.933 8 N CB 1.018 39.826 38.487 0.534 0.000 1.137 8 N HN 0.922 nan 8.380 nan 0.000 0.498 9 G N 3.305 112.312 108.800 0.345 0.000 2.970 9 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.249 9 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.249 9 G C -0.604 174.460 174.900 0.273 0.000 1.113 9 G CA -0.766 44.498 45.100 0.273 0.000 1.119 9 G HN 0.585 nan 8.290 nan 0.000 0.552 10 F N 2.452 122.466 119.950 0.107 0.000 2.662 10 F HA 0.480 5.006 4.527 -0.002 0.000 0.365 10 F C 1.214 176.986 175.800 -0.046 0.000 1.222 10 F CA 0.589 58.620 58.000 0.050 0.000 1.315 10 F CB -0.161 38.912 39.000 0.122 0.000 1.711 10 F HN 0.468 nan 8.300 nan 0.000 0.651 11 G N 2.018 110.759 108.800 -0.099 0.000 3.039 11 G HA2 0.193 4.152 3.960 -0.002 0.000 0.159 11 G HA3 0.193 4.152 3.960 -0.002 0.000 0.159 11 G C 1.022 175.809 174.900 -0.188 0.000 1.284 11 G CA -0.449 44.573 45.100 -0.129 0.000 0.996 11 G HN 0.125 nan 8.290 nan 0.000 0.592 12 R N -0.615 119.828 120.500 -0.095 0.000 2.097 12 R HA -0.069 4.270 4.340 -0.002 0.000 0.236 12 R C 2.405 178.666 176.300 -0.065 0.000 1.135 12 R CA 1.039 57.103 56.100 -0.060 0.000 0.934 12 R CB -0.922 29.386 30.300 0.013 0.000 0.846 12 R HN 0.398 nan 8.270 nan 0.000 0.431 13 I N -0.104 120.447 120.570 -0.031 0.000 2.315 13 I HA -0.101 4.068 4.170 -0.002 0.000 0.248 13 I C 2.409 178.499 176.117 -0.045 0.000 1.117 13 I CA 1.337 62.638 61.300 0.001 0.000 1.404 13 I CB -1.760 36.273 38.000 0.054 0.000 1.071 13 I HN 0.223 nan 8.210 nan 0.000 0.419 14 G N 1.152 109.899 108.800 -0.087 0.000 2.459 14 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 14 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 14 G C 1.877 176.556 174.900 -0.368 0.000 1.183 14 G CA 0.416 45.451 45.100 -0.109 0.000 0.776 14 G HN 0.312 nan 8.290 nan 0.000 0.552 15 R N -0.835 119.225 120.500 -0.732 0.000 2.092 15 R HA 0.071 4.410 4.340 -0.002 0.000 0.231 15 R C 2.635 178.779 176.300 -0.259 0.000 1.119 15 R CA 1.017 56.660 56.100 -0.762 0.000 0.970 15 R CB -0.291 29.572 30.300 -0.727 0.000 0.864 15 R HN 0.262 nan 8.270 nan 0.000 0.440 16 M N 0.208 119.701 119.600 -0.179 0.000 2.229 16 M HA -0.094 4.384 4.480 -0.002 0.000 0.264 16 M C 2.276 178.457 176.300 -0.197 0.000 1.063 16 M CA 1.237 56.457 55.300 -0.133 0.000 1.114 16 M CB -0.502 32.058 32.600 -0.066 0.000 1.387 16 M HN -0.033 nan 8.290 nan 0.000 0.420 17 V N -0.403 119.439 119.914 -0.120 0.000 2.270 17 V HA -0.261 3.857 4.120 -0.002 0.000 0.245 17 V C 2.194 178.227 176.094 -0.101 0.000 1.043 17 V CA 1.600 63.828 62.300 -0.120 0.000 1.014 17 V CB -0.843 30.961 31.823 -0.031 0.000 0.645 17 V HN 0.302 nan 8.190 nan 0.000 0.447 18 F N 0.702 120.589 119.950 -0.106 0.000 2.126 18 F HA -0.272 4.253 4.527 -0.002 0.000 0.299 18 F C 2.580 178.335 175.800 -0.075 0.000 1.096 18 F CA 2.393 60.372 58.000 -0.036 0.000 1.255 18 F CB -0.203 38.878 39.000 0.134 0.000 0.997 18 F HN 0.138 nan 8.300 nan 0.000 0.479 19 Q N -0.031 119.793 119.800 0.040 0.000 2.119 19 Q HA -0.144 4.195 4.340 -0.002 0.000 0.201 19 Q C 2.283 178.214 176.000 -0.115 0.000 0.972 19 Q CA 1.300 57.163 55.803 0.100 0.000 0.847 19 Q CB -0.294 28.552 28.738 0.180 0.000 0.903 19 Q HN 0.507 nan 8.270 nan 0.000 0.433 20 A N 0.984 123.573 122.820 -0.384 0.000 1.902 20 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 20 A C 2.016 179.253 177.584 -0.579 0.000 1.181 20 A CA 1.231 52.847 52.037 -0.700 0.000 0.623 20 A CB -0.826 17.666 19.000 -0.847 0.000 0.818 20 A HN 0.550 nan 8.150 nan 0.000 0.443 21 L N -0.567 120.383 121.223 -0.454 0.000 2.083 21 L HA -0.232 4.107 4.340 -0.002 0.000 0.209 21 L C 2.415 179.056 176.870 -0.381 0.000 1.083 21 L CA 2.037 56.635 54.840 -0.403 0.000 0.752 21 L CB -0.332 41.484 42.059 -0.405 0.000 0.899 21 L HN 0.500 nan 8.230 nan 0.000 0.433 22 C N -0.386 118.660 119.300 -0.424 0.000 2.466 22 C HA -0.126 4.333 4.460 -0.002 0.000 0.278 22 C C 2.580 177.464 174.990 -0.176 0.000 1.288 22 C CA 0.785 59.547 59.018 -0.427 0.000 1.722 22 C CB -0.720 26.704 27.740 -0.527 0.000 2.017 22 C HN 0.608 nan 8.230 nan 0.000 0.488 23 E N 0.979 121.146 120.200 -0.055 0.000 2.130 23 E HA -0.251 4.098 4.350 -0.002 0.000 0.196 23 E C 0.849 177.477 176.600 0.047 0.000 0.998 23 E CA 1.377 57.833 56.400 0.093 0.000 0.806 23 E CB -0.149 29.656 29.700 0.176 0.000 0.738 23 E HN 0.597 nan 8.360 nan 0.000 0.459 24 D N -0.765 119.591 120.400 -0.074 0.000 2.328 24 D HA 0.048 4.687 4.640 -0.002 0.000 0.226 24 D C 0.646 176.926 176.300 -0.033 0.000 1.066 24 D CA 0.853 54.819 54.000 -0.057 0.000 0.861 24 D CB 0.319 41.038 40.800 -0.135 0.000 0.912 24 D HN 0.348 nan 8.370 nan 0.000 0.521 25 G N 1.580 110.371 108.800 -0.016 0.000 2.350 25 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.298 25 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.298 25 G C 0.693 175.574 174.900 -0.031 0.000 1.037 25 G CA 0.075 45.185 45.100 0.017 0.000 1.074 25 G HN 0.418 nan 8.290 nan 0.000 0.511 26 L N -1.110 120.056 121.223 -0.094 0.000 2.766 26 L HA 0.342 4.681 4.340 -0.002 0.000 0.242 26 L C 1.272 178.094 176.870 -0.079 0.000 1.136 26 L CA -0.504 54.286 54.840 -0.083 0.000 0.933 26 L CB 0.373 42.366 42.059 -0.110 0.000 1.241 26 L HN 0.299 nan 8.230 nan 0.000 0.522 27 L N 1.700 122.852 121.223 -0.119 0.000 2.536 27 L HA 0.382 4.721 4.340 -0.002 0.000 0.282 27 L C 0.904 177.814 176.870 0.067 0.000 1.174 27 L CA 0.997 55.796 54.840 -0.068 0.000 0.989 27 L CB -0.427 41.510 42.059 -0.204 0.000 1.311 27 L HN 0.272 nan 8.230 nan 0.000 0.455 28 G N 1.568 110.429 108.800 0.102 0.000 2.561 28 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.203 28 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.203 28 G C 0.897 175.812 174.900 0.024 0.000 1.101 28 G CA 0.591 45.728 45.100 0.062 0.000 0.711 28 G HN 0.681 nan 8.290 nan 0.000 0.511 29 T N -0.925 113.641 114.554 0.019 0.000 2.612 29 T HA 0.150 4.498 4.350 -0.002 0.000 0.259 29 T C 1.839 176.544 174.700 0.007 0.000 1.065 29 T CA 2.072 64.178 62.100 0.010 0.000 1.167 29 T CB -0.207 68.666 68.868 0.009 0.000 0.863 29 T HN 0.475 nan 8.240 nan 0.000 0.407 30 E N 0.124 120.326 120.200 0.003 0.000 2.206 30 E HA 0.358 4.707 4.350 -0.002 0.000 0.195 30 E C 0.445 177.053 176.600 0.014 0.000 0.935 30 E CA 0.034 56.437 56.400 0.004 0.000 0.875 30 E CB 0.497 30.194 29.700 -0.005 0.000 0.841 30 E HN 0.510 nan 8.360 nan 0.000 0.477 31 I N 1.057 121.632 120.570 0.007 0.000 2.562 31 I HA 0.245 4.414 4.170 -0.002 0.000 0.301 31 I C -0.480 175.678 176.117 0.068 0.000 1.003 31 I CA -0.591 60.724 61.300 0.024 0.000 1.127 31 I CB 1.695 39.683 38.000 -0.020 0.000 1.304 31 I HN -0.129 nan 8.210 nan 0.000 0.446 32 D N 4.886 125.356 120.400 0.117 0.000 2.346 32 D HA 0.166 4.805 4.640 -0.002 0.000 0.255 32 D C -0.937 175.526 176.300 0.272 0.000 1.276 32 D CA -0.302 53.869 54.000 0.285 0.000 0.941 32 D CB 1.862 42.779 40.800 0.196 0.000 1.199 32 D HN 0.107 nan 8.370 nan 0.000 0.537 33 V N 4.364 124.339 119.914 0.102 0.000 2.416 33 V HA -0.055 4.063 4.120 -0.002 0.000 0.260 33 V C 2.034 178.170 176.094 0.070 0.000 1.018 33 V CA 0.033 62.358 62.300 0.042 0.000 1.120 33 V CB 0.434 32.302 31.823 0.076 0.000 1.081 33 V HN 0.411 nan 8.190 nan 0.000 0.474 34 V N 4.105 124.113 119.914 0.156 0.000 2.233 34 V HA -0.096 4.023 4.120 -0.002 0.000 0.247 34 V C 1.122 177.258 176.094 0.069 0.000 1.050 34 V CA 2.238 64.630 62.300 0.152 0.000 1.010 34 V CB -0.423 31.472 31.823 0.120 0.000 0.637 34 V HN 0.975 nan 8.190 nan 0.000 0.444 35 A N -1.198 121.642 122.820 0.034 0.000 2.610 35 A HA 0.706 5.025 4.320 -0.002 0.000 0.291 35 A C -1.179 176.362 177.584 -0.071 0.000 1.086 35 A CA 0.103 52.097 52.037 -0.073 0.000 0.677 35 A CB 1.974 20.902 19.000 -0.120 0.000 1.278 35 A HN 0.853 nan 8.150 nan 0.000 0.414 36 V N -1.389 118.400 119.914 -0.209 0.000 2.709 36 V HA 0.880 4.998 4.120 -0.002 0.000 0.308 36 V C -0.748 175.247 176.094 -0.166 0.000 1.062 36 V CA -0.748 61.434 62.300 -0.197 0.000 0.901 36 V CB 0.944 32.408 31.823 -0.598 0.000 1.003 36 V HN 1.789 nan 8.190 nan 0.000 0.425 37 V N 3.341 123.271 119.914 0.026 0.000 2.448 37 V HA 0.864 4.983 4.120 -0.002 0.000 0.295 37 V C -0.868 175.361 176.094 0.225 0.000 1.025 37 V CA 0.353 62.692 62.300 0.066 0.000 0.859 37 V CB 1.385 33.227 31.823 0.032 0.000 0.988 37 V HN 1.276 nan 8.190 nan 0.000 0.431 38 D N 4.280 124.841 120.400 0.268 0.000 2.895 38 D HA 0.419 5.058 4.640 -0.002 0.000 0.320 38 D C 0.939 177.395 176.300 0.261 0.000 1.249 38 D CA -0.627 53.560 54.000 0.312 0.000 0.997 38 D CB 1.283 42.322 40.800 0.398 0.000 1.430 38 D HN 0.355 nan 8.370 nan 0.000 0.558 39 M N 0.367 120.090 119.600 0.204 0.000 2.882 39 M HA -0.091 4.388 4.480 -0.002 0.000 0.276 39 M C 0.901 177.319 176.300 0.195 0.000 1.060 39 M CA 1.854 57.255 55.300 0.167 0.000 1.072 39 M CB -2.373 30.300 32.600 0.122 0.000 1.214 39 M HN 0.579 nan 8.290 nan 0.000 0.521 40 N N -0.377 118.469 118.700 0.243 0.000 2.418 40 N HA 0.171 4.910 4.740 -0.002 0.000 0.283 40 N C 0.432 176.158 175.510 0.360 0.000 1.267 40 N CA 0.370 53.579 53.050 0.266 0.000 0.975 40 N CB -0.023 38.622 38.487 0.263 0.000 1.167 40 N HN 0.343 nan 8.380 nan 0.000 0.581 41 T N -6.013 108.687 114.554 0.244 0.000 3.145 41 T HA 0.126 4.475 4.350 -0.002 0.000 0.281 41 T C -0.126 174.619 174.700 0.074 0.000 1.003 41 T CA -0.442 61.708 62.100 0.083 0.000 0.901 41 T CB -0.456 68.411 68.868 -0.002 0.000 1.112 41 T HN 0.500 nan 8.240 nan 0.000 0.535 42 D N 2.193 122.758 120.400 0.276 0.000 2.429 42 D HA 0.336 4.975 4.640 -0.002 0.000 0.253 42 D C 1.519 178.014 176.300 0.325 0.000 1.294 42 D CA 0.092 54.248 54.000 0.260 0.000 1.063 42 D CB 0.734 41.713 40.800 0.298 0.000 1.096 42 D HN 0.369 nan 8.370 nan 0.000 0.516 43 A N 4.301 127.159 122.820 0.064 0.000 1.986 43 A HA -0.241 4.078 4.320 -0.002 0.000 0.220 43 A C 1.927 179.617 177.584 0.177 0.000 1.171 43 A CA 1.417 53.442 52.037 -0.019 0.000 0.640 43 A CB -0.237 18.703 19.000 -0.100 0.000 0.811 43 A HN 0.666 nan 8.150 nan 0.000 0.451 44 E N -1.724 118.597 120.200 0.202 0.000 2.077 44 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 44 E C 1.940 178.752 176.600 0.353 0.000 0.989 44 E CA 1.412 57.947 56.400 0.225 0.000 0.800 44 E CB -0.354 29.446 29.700 0.167 0.000 0.746 44 E HN 0.757 nan 8.360 nan 0.000 0.452 45 Y N 0.716 121.162 120.300 0.244 0.000 2.242 45 Y HA -0.194 4.354 4.550 -0.002 0.000 0.291 45 Y C 1.781 177.853 175.900 0.286 0.000 1.137 45 Y CA 0.926 59.170 58.100 0.239 0.000 1.181 45 Y CB -0.403 38.154 38.460 0.162 0.000 0.989 45 Y HN -0.073 nan 8.280 nan 0.000 0.527 46 F N -0.112 119.876 119.950 0.064 0.000 2.075 46 F HA -0.176 4.350 4.527 -0.002 0.000 0.297 46 F C 2.710 178.509 175.800 -0.002 0.000 1.113 46 F CA 1.649 59.632 58.000 -0.029 0.000 1.218 46 F CB -1.351 37.627 39.000 -0.038 0.000 0.984 46 F HN 0.077 nan 8.300 nan 0.000 0.472 47 A N -0.701 122.271 122.820 0.253 0.000 1.892 47 A HA -0.310 4.009 4.320 -0.002 0.000 0.218 47 A C 2.131 179.800 177.584 0.141 0.000 1.188 47 A CA 1.952 54.083 52.037 0.156 0.000 0.631 47 A CB -1.677 17.420 19.000 0.162 0.000 0.822 47 A HN 0.549 nan 8.150 nan 0.000 0.447 48 Y N 0.708 121.082 120.300 0.123 0.000 2.165 48 Y HA -0.247 4.301 4.550 -0.002 0.000 0.286 48 Y C 2.354 178.321 175.900 0.111 0.000 1.155 48 Y CA 2.309 60.514 58.100 0.175 0.000 1.164 48 Y CB -0.486 38.128 38.460 0.258 0.000 0.978 48 Y HN 0.464 nan 8.280 nan 0.000 0.513 49 Q N -0.555 119.152 119.800 -0.155 0.000 2.291 49 Q HA -0.148 4.190 4.340 -0.002 0.000 0.205 49 Q C 2.124 177.965 176.000 -0.266 0.000 0.970 49 Q CA 1.589 57.203 55.803 -0.315 0.000 0.876 49 Q CB -0.097 28.431 28.738 -0.350 0.000 0.935 49 Q HN 0.594 nan 8.270 nan 0.000 0.455 50 M N -0.740 118.734 119.600 -0.210 0.000 2.466 50 M HA -0.003 4.475 4.480 -0.002 0.000 0.265 50 M C 1.916 178.059 176.300 -0.261 0.000 1.122 50 M CA 0.758 55.889 55.300 -0.282 0.000 1.157 50 M CB 0.183 32.601 32.600 -0.303 0.000 1.352 50 M HN 0.056 nan 8.290 nan 0.000 0.464 51 R N -0.249 120.099 120.500 -0.255 0.000 2.073 51 R HA -0.077 4.262 4.340 -0.002 0.000 0.234 51 R C -0.198 175.720 176.300 -0.636 0.000 1.134 51 R CA 1.094 56.931 56.100 -0.440 0.000 0.952 51 R CB -0.128 29.754 30.300 -0.697 0.000 0.850 51 R HN 0.245 nan 8.270 nan 0.000 0.433 52 Y N -0.283 119.934 120.300 -0.139 0.000 2.393 52 Y HA 0.351 4.900 4.550 -0.001 0.000 0.341 52 Y C -0.303 175.525 175.900 -0.120 0.000 0.988 52 Y CA -1.309 56.719 58.100 -0.120 0.000 1.078 52 Y CB 1.596 39.950 38.460 -0.176 0.000 1.203 52 Y HN -0.137 nan 8.280 nan 0.000 0.453 53 D N 0.800 121.267 120.400 0.112 0.000 2.863 53 D HA 0.181 4.820 4.640 -0.002 0.000 0.245 53 D C 0.202 176.533 176.300 0.052 0.000 1.211 53 D CA -0.220 53.826 54.000 0.076 0.000 0.888 53 D CB 2.430 43.311 40.800 0.136 0.000 1.483 53 D HN 0.640 nan 8.370 nan 0.000 0.533 54 T N 1.729 116.297 114.554 0.023 0.000 2.759 54 T HA -0.109 4.240 4.350 -0.002 0.000 0.269 54 T C 1.703 176.365 174.700 -0.064 0.000 1.042 54 T CA 1.990 64.088 62.100 -0.003 0.000 1.140 54 T CB 0.137 69.010 68.868 0.008 0.000 0.864 54 T HN 0.500 nan 8.240 nan 0.000 0.455 55 V N -1.748 118.074 119.914 -0.152 0.000 3.379 55 V HA 0.225 4.344 4.120 -0.002 0.000 0.249 55 V C 1.527 177.358 176.094 -0.437 0.000 1.184 55 V CA 0.524 62.630 62.300 -0.323 0.000 1.106 55 V CB -0.402 31.140 31.823 -0.469 0.000 0.826 55 V HN 0.433 nan 8.190 nan 0.000 0.465 56 H N 1.663 120.684 119.070 -0.083 0.000 2.517 56 H HA 0.537 5.092 4.556 -0.002 0.000 0.282 56 H C 1.442 176.705 175.328 -0.108 0.000 1.023 56 H CA 0.652 56.598 56.048 -0.170 0.000 1.169 56 H CB 0.225 29.887 29.762 -0.168 0.000 1.454 56 H HN 0.711 nan 8.280 nan 0.000 0.556 57 G N 1.580 110.394 108.800 0.023 0.000 2.693 57 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.226 57 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.226 57 G C -0.564 174.399 174.900 0.105 0.000 1.354 57 G CA -0.734 44.395 45.100 0.047 0.000 0.873 57 G HN 0.284 nan 8.290 nan 0.000 0.562 58 K N -0.472 119.990 120.400 0.105 0.000 2.172 58 K HA 0.473 4.792 4.320 -0.002 0.000 0.276 58 K C 0.295 176.991 176.600 0.160 0.000 1.013 58 K CA -0.626 55.720 56.287 0.099 0.000 0.913 58 K CB 1.183 33.729 32.500 0.077 0.000 1.055 58 K HN 0.404 nan 8.250 nan 0.000 0.461 59 F N 3.405 123.347 119.950 -0.013 0.000 2.647 59 F HA -0.164 4.362 4.527 -0.002 0.000 0.363 59 F C 1.309 177.167 175.800 0.098 0.000 1.130 59 F CA 0.448 58.489 58.000 0.069 0.000 1.351 59 F CB 0.566 39.601 39.000 0.059 0.000 1.026 59 F HN 0.479 nan 8.300 nan 0.000 0.607 60 K N 4.148 124.342 120.400 -0.344 0.000 2.001 60 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 60 K C 0.275 176.633 176.600 -0.403 0.000 1.048 60 K CA 1.363 57.469 56.287 -0.302 0.000 0.932 60 K CB -0.446 31.963 32.500 -0.151 0.000 0.715 60 K HN 0.473 nan 8.250 nan 0.000 0.437 61 Y N 1.392 121.143 120.300 -0.915 0.000 2.326 61 Y HA 0.172 4.721 4.550 -0.002 0.000 0.324 61 Y C 0.791 176.590 175.900 -0.168 0.000 1.291 61 Y CA -1.050 56.780 58.100 -0.450 0.000 1.348 61 Y CB 0.410 38.661 38.460 -0.348 0.000 1.294 61 Y HN 0.011 nan 8.280 nan 0.000 0.525 62 E N 0.790 121.073 120.200 0.139 0.000 2.331 62 E HA 0.508 4.856 4.350 -0.002 0.000 0.272 62 E C -1.556 175.190 176.600 0.243 0.000 1.036 62 E CA -0.358 56.136 56.400 0.156 0.000 0.864 62 E CB 0.802 30.560 29.700 0.097 0.000 1.035 62 E HN 0.416 nan 8.360 nan 0.000 0.408 63 V N 3.079 123.130 119.914 0.229 0.000 2.735 63 V HA 0.536 4.655 4.120 -0.002 0.000 0.310 63 V C -0.007 176.175 176.094 0.147 0.000 1.061 63 V CA -0.651 61.780 62.300 0.218 0.000 0.913 63 V CB 1.889 33.852 31.823 0.233 0.000 1.005 63 V HN 0.832 nan 8.190 nan 0.000 0.428 64 T N 1.702 116.329 114.554 0.121 0.000 2.762 64 T HA 0.753 5.102 4.350 -0.002 0.000 0.301 64 T C -0.742 174.001 174.700 0.071 0.000 1.299 64 T CA 0.230 62.387 62.100 0.095 0.000 1.005 64 T CB 2.162 71.081 68.868 0.086 0.000 1.377 64 T HN 1.066 nan 8.240 nan 0.000 0.504 65 T N -0.433 114.156 114.554 0.058 0.000 2.916 65 T HA 0.888 5.237 4.350 -0.002 0.000 0.292 65 T C -0.110 174.605 174.700 0.024 0.000 1.064 65 T CA -0.176 61.943 62.100 0.032 0.000 1.011 65 T CB 1.519 70.406 68.868 0.032 0.000 1.152 65 T HN 1.079 nan 8.240 nan 0.000 0.510 66 T N -1.601 112.956 114.554 0.005 0.000 2.626 66 T HA 0.643 4.992 4.350 -0.002 0.000 0.299 66 T C -1.553 173.140 174.700 -0.012 0.000 1.181 66 T CA -1.176 60.925 62.100 0.003 0.000 1.053 66 T CB 1.149 70.021 68.868 0.006 0.000 1.566 66 T HN 0.735 nan 8.240 nan 0.000 0.486 67 K N 1.043 121.435 120.400 -0.012 0.000 2.345 67 K HA 0.510 4.829 4.320 -0.002 0.000 0.255 67 K C 1.194 177.779 176.600 -0.025 0.000 0.934 67 K CA -0.447 55.827 56.287 -0.021 0.000 0.801 67 K CB 1.987 34.479 32.500 -0.014 0.000 1.137 67 K HN 0.727 nan 8.250 nan 0.000 0.424 68 S N 0.774 116.451 115.700 -0.037 0.000 2.382 68 S HA -0.068 4.401 4.470 -0.002 0.000 0.228 68 S C 0.549 175.132 174.600 -0.028 0.000 1.027 68 S CA 0.576 58.754 58.200 -0.037 0.000 0.991 68 S CB 0.016 63.185 63.200 -0.052 0.000 0.823 68 S HN 0.420 nan 8.310 nan 0.000 0.469 69 S N 1.106 116.791 115.700 -0.026 0.000 2.548 69 S HA 0.441 4.909 4.470 -0.002 0.000 0.278 69 S C -2.667 171.923 174.600 -0.016 0.000 1.150 69 S CA -0.985 57.203 58.200 -0.020 0.000 0.907 69 S CB 1.983 65.170 63.200 -0.021 0.000 1.108 69 S HN -0.051 nan 8.310 nan 0.000 0.459 70 P HA -0.180 nan 4.420 nan 0.000 0.218 70 P C 1.446 178.740 177.300 -0.010 0.000 1.147 70 P CA 1.479 64.574 63.100 -0.009 0.000 0.827 70 P CB -0.056 31.640 31.700 -0.006 0.000 0.778 71 S N -2.284 113.409 115.700 -0.012 0.000 2.500 71 S HA -0.038 4.431 4.470 -0.002 0.000 0.239 71 S C 0.777 175.369 174.600 -0.013 0.000 0.989 71 S CA 0.388 58.581 58.200 -0.012 0.000 0.951 71 S CB -1.058 62.134 63.200 -0.014 0.000 0.759 71 S HN -0.076 nan 8.310 nan 0.000 0.523 72 V N 1.331 121.236 119.914 -0.015 0.000 2.483 72 V HA 0.718 4.837 4.120 -0.002 0.000 0.295 72 V C 1.275 177.363 176.094 -0.011 0.000 1.035 72 V CA -0.522 61.769 62.300 -0.016 0.000 0.896 72 V CB 0.909 32.718 31.823 -0.024 0.000 0.986 72 V HN 0.370 nan 8.190 nan 0.000 0.447 73 A N 5.253 128.068 122.820 -0.008 0.000 2.279 73 A HA -0.003 4.316 4.320 -0.002 0.000 0.190 73 A C 1.052 178.635 177.584 -0.001 0.000 1.210 73 A CA 0.991 53.026 52.037 -0.003 0.000 0.768 73 A CB -0.422 18.578 19.000 -0.000 0.000 0.887 73 A HN 0.789 nan 8.150 nan 0.000 0.530 74 K N 0.581 120.983 120.400 0.003 0.000 2.276 74 K HA 0.188 4.507 4.320 -0.002 0.000 0.259 74 K C -0.641 175.958 176.600 -0.001 0.000 1.001 74 K CA -0.177 56.115 56.287 0.009 0.000 0.927 74 K CB -0.002 32.511 32.500 0.020 0.000 0.969 74 K HN 0.442 nan 8.250 nan 0.000 0.490 75 D N 1.289 121.691 120.400 0.003 0.000 2.319 75 D HA -0.053 4.586 4.640 -0.002 0.000 0.235 75 D C 0.073 176.348 176.300 -0.042 0.000 1.304 75 D CA 0.914 54.906 54.000 -0.014 0.000 0.894 75 D CB 0.306 41.106 40.800 -0.001 0.000 1.183 75 D HN 0.627 nan 8.370 nan 0.000 0.472 76 D N -2.950 117.403 120.400 -0.079 0.000 3.048 76 D HA 0.103 4.742 4.640 -0.002 0.000 0.290 76 D C -0.994 175.196 176.300 -0.184 0.000 1.667 76 D CA -0.384 53.529 54.000 -0.145 0.000 0.835 76 D CB -0.543 40.184 40.800 -0.121 0.000 1.438 76 D HN 0.131 nan 8.370 nan 0.000 0.463 77 T N 0.987 115.453 114.554 -0.146 0.000 2.991 77 T HA 0.420 4.769 4.350 -0.002 0.000 0.303 77 T C -0.755 173.878 174.700 -0.111 0.000 1.015 77 T CA -0.746 61.271 62.100 -0.137 0.000 1.007 77 T CB 1.803 70.625 68.868 -0.077 0.000 1.034 77 T HN -0.011 nan 8.240 nan 0.000 0.446 78 L N 2.836 123.973 121.223 -0.144 0.000 2.357 78 L HA 0.579 4.918 4.340 -0.002 0.000 0.273 78 L C 0.169 177.035 176.870 -0.007 0.000 1.080 78 L CA -0.565 54.220 54.840 -0.093 0.000 0.803 78 L CB 1.393 43.341 42.059 -0.186 0.000 1.174 78 L HN 0.472 nan 8.230 nan 0.000 0.443 79 V N 3.624 123.569 119.914 0.051 0.000 2.320 79 V HA 0.163 4.282 4.120 -0.002 0.000 0.257 79 V C 0.144 176.332 176.094 0.157 0.000 0.996 79 V CA -0.521 61.840 62.300 0.102 0.000 0.928 79 V CB 1.390 33.264 31.823 0.083 0.000 1.169 79 V HN 0.459 nan 8.190 nan 0.000 0.475 80 V N 3.381 123.416 119.914 0.202 0.000 2.421 80 V HA 0.147 4.266 4.120 -0.002 0.000 0.271 80 V C 1.394 177.649 176.094 0.268 0.000 1.031 80 V CA 0.418 62.895 62.300 0.296 0.000 1.032 80 V CB 0.078 32.166 31.823 0.442 0.000 1.009 80 V HN 1.030 nan 8.190 nan 0.000 0.477 81 N N 4.026 122.891 118.700 0.275 0.000 2.681 81 N HA -0.266 4.473 4.740 -0.002 0.000 0.250 81 N C 0.951 176.578 175.510 0.196 0.000 1.133 81 N CA 2.204 55.418 53.050 0.273 0.000 0.732 81 N CB -0.958 37.806 38.487 0.462 0.000 1.107 81 N HN 1.285 nan 8.380 nan 0.000 0.559 82 G N -2.462 106.441 108.800 0.172 0.000 2.491 82 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.203 82 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.203 82 G C -0.034 174.954 174.900 0.145 0.000 1.052 82 G CA 0.170 45.348 45.100 0.129 0.000 0.675 82 G HN 0.760 nan 8.290 nan 0.000 0.504 83 H N 2.233 121.352 119.070 0.081 0.000 2.913 83 H HA 0.486 5.041 4.556 -0.002 0.000 0.365 83 H C 0.354 175.720 175.328 0.064 0.000 1.155 83 H CA 0.567 56.657 56.048 0.071 0.000 1.417 83 H CB 0.361 30.177 29.762 0.090 0.000 1.386 83 H HN 0.437 nan 8.280 nan 0.000 0.614 84 R N 4.114 124.922 120.500 0.514 0.000 2.388 84 R HA 0.346 4.684 4.340 -0.002 0.000 0.314 84 R C -0.719 175.735 176.300 0.256 0.000 0.959 84 R CA -0.800 55.457 56.100 0.263 0.000 0.851 84 R CB 1.011 31.370 30.300 0.100 0.000 1.168 84 R HN 0.308 nan 8.270 nan 0.000 0.472 85 I N 3.132 123.735 120.570 0.056 0.000 2.460 85 I HA 0.295 4.464 4.170 -0.002 0.000 0.298 85 I C -0.567 175.461 176.117 -0.150 0.000 0.989 85 I CA -0.886 60.366 61.300 -0.079 0.000 1.173 85 I CB 1.540 39.397 38.000 -0.238 0.000 1.338 85 I HN 0.367 nan 8.210 nan 0.000 0.456 86 L N 5.892 127.017 121.223 -0.163 0.000 2.309 86 L HA 0.474 4.813 4.340 -0.002 0.000 0.282 86 L C -0.627 176.065 176.870 -0.297 0.000 1.036 86 L CA -0.004 54.717 54.840 -0.198 0.000 0.806 86 L CB 1.220 43.194 42.059 -0.142 0.000 1.220 86 L HN 0.705 nan 8.230 nan 0.000 0.429 87 C N 5.925 125.013 119.300 -0.353 0.000 2.484 87 C HA 0.365 4.824 4.460 -0.002 0.000 0.494 87 C C 0.536 175.357 174.990 -0.281 0.000 1.052 87 C CA -1.099 57.646 59.018 -0.454 0.000 1.307 87 C CB -1.751 25.580 27.740 -0.682 0.000 1.464 87 C HN 0.609 nan 8.230 nan 0.000 0.564 88 V N 0.442 120.213 119.914 -0.239 0.000 2.872 88 V HA 0.199 4.317 4.120 -0.002 0.000 0.307 88 V C 0.440 176.457 176.094 -0.129 0.000 1.072 88 V CA -0.493 61.691 62.300 -0.195 0.000 1.148 88 V CB 0.478 32.140 31.823 -0.269 0.000 0.954 88 V HN 0.701 nan 8.190 nan 0.000 0.490 89 K N 2.366 122.713 120.400 -0.088 0.000 2.276 89 K HA 0.563 4.882 4.320 -0.002 0.000 0.259 89 K C 0.099 176.695 176.600 -0.005 0.000 1.001 89 K CA 0.097 56.370 56.287 -0.023 0.000 0.927 89 K CB 0.805 33.296 32.500 -0.014 0.000 0.969 89 K HN 1.127 nan 8.250 nan 0.000 0.490 90 A N 3.095 125.949 122.820 0.058 0.000 2.312 90 A HA 0.308 4.627 4.320 -0.002 0.000 0.326 90 A C -0.939 176.699 177.584 0.090 0.000 1.172 90 A CA -0.714 51.382 52.037 0.097 0.000 0.821 90 A CB 1.005 20.101 19.000 0.160 0.000 1.166 90 A HN 0.652 nan 8.150 nan 0.000 0.493 91 Q N 0.539 120.397 119.800 0.096 0.000 2.257 91 Q HA 0.328 4.667 4.340 -0.002 0.000 0.262 91 Q C 0.652 176.731 176.000 0.131 0.000 0.997 91 Q CA -0.664 55.186 55.803 0.078 0.000 0.873 91 Q CB 1.860 30.617 28.738 0.032 0.000 1.312 91 Q HN 0.887 nan 8.270 nan 0.000 0.450 92 R N 0.968 121.542 120.500 0.123 0.000 2.235 92 R HA -0.024 4.315 4.340 -0.002 0.000 0.213 92 R C 0.013 176.428 176.300 0.192 0.000 1.059 92 R CA 0.619 56.830 56.100 0.186 0.000 0.997 92 R CB 0.423 30.798 30.300 0.126 0.000 0.884 92 R HN 0.432 nan 8.270 nan 0.000 0.462 93 N N -0.225 118.497 118.700 0.037 0.000 2.399 93 N HA 0.156 4.895 4.740 -0.002 0.000 0.284 93 N C -2.396 172.969 175.510 -0.243 0.000 1.025 93 N CA -1.997 50.989 53.050 -0.108 0.000 0.885 93 N CB 2.235 40.696 38.487 -0.044 0.000 1.339 93 N HN -0.231 nan 8.380 nan 0.000 0.487 94 P HA -0.143 nan 4.420 nan 0.000 0.217 94 P C 0.898 178.054 177.300 -0.239 0.000 1.148 94 P CA 1.416 64.178 63.100 -0.562 0.000 0.834 94 P CB 0.330 31.451 31.700 -0.965 0.000 0.783 95 A N -0.280 122.436 122.820 -0.173 0.000 1.933 95 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 95 A C 1.656 179.247 177.584 0.012 0.000 1.175 95 A CA 1.685 53.691 52.037 -0.051 0.000 0.628 95 A CB -1.251 17.719 19.000 -0.050 0.000 0.814 95 A HN 0.090 nan 8.150 nan 0.000 0.444 96 D N 0.081 120.474 120.400 -0.011 0.000 2.348 96 D HA 0.085 4.724 4.640 -0.002 0.000 0.248 96 D C -0.186 176.115 176.300 0.002 0.000 1.142 96 D CA 0.354 54.355 54.000 0.001 0.000 0.904 96 D CB -0.041 40.755 40.800 -0.006 0.000 0.901 96 D HN 0.142 nan 8.370 nan 0.000 0.523 97 L N 1.768 123.018 121.223 0.045 0.000 2.295 97 L HA 0.274 4.612 4.340 -0.002 0.000 0.285 97 L C -1.968 174.829 176.870 -0.122 0.000 1.035 97 L CA -1.886 52.914 54.840 -0.067 0.000 0.806 97 L CB 1.346 43.423 42.059 0.030 0.000 1.214 97 L HN -0.208 nan 8.230 nan 0.000 0.426 98 P HA 0.029 nan 4.420 nan 0.000 0.226 98 P C 0.276 177.457 177.300 -0.197 0.000 1.783 98 P CA -0.126 62.877 63.100 -0.162 0.000 0.980 98 P CB -0.328 31.283 31.700 -0.149 0.000 1.967 99 W N 1.161 122.483 121.300 0.036 0.000 2.595 99 W HA 0.084 4.742 4.660 -0.002 0.000 0.257 99 W C 2.323 178.853 176.519 0.017 0.000 1.267 99 W CA 0.896 58.260 57.345 0.032 0.000 1.300 99 W CB -0.685 28.808 29.460 0.057 0.000 1.120 99 W HN 0.202 nan 8.180 nan 0.000 0.618 100 G N 0.530 109.443 108.800 0.187 0.000 2.408 100 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.215 100 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.215 100 G C 1.480 176.415 174.900 0.058 0.000 1.156 100 G CA 0.506 45.674 45.100 0.113 0.000 0.793 100 G HN 0.157 nan 8.290 nan 0.000 0.535 101 K N -0.230 120.186 120.400 0.025 0.000 2.026 101 K HA -0.018 4.301 4.320 -0.002 0.000 0.208 101 K C 2.082 178.680 176.600 -0.003 0.000 1.048 101 K CA 0.916 57.201 56.287 -0.003 0.000 0.929 101 K CB -0.235 32.245 32.500 -0.032 0.000 0.713 101 K HN 0.192 nan 8.250 nan 0.000 0.439 102 L N -0.081 121.138 121.223 -0.007 0.000 2.554 102 L HA 0.131 4.469 4.340 -0.002 0.000 0.226 102 L C 0.730 177.625 176.870 0.043 0.000 1.137 102 L CA 0.542 55.383 54.840 0.002 0.000 0.863 102 L CB -0.483 41.559 42.059 -0.028 0.000 0.985 102 L HN 0.334 nan 8.230 nan 0.000 0.451 103 G N 0.745 109.584 108.800 0.066 0.000 2.381 103 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.281 103 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.281 103 G C -0.286 174.668 174.900 0.090 0.000 0.984 103 G CA 0.187 45.329 45.100 0.070 0.000 1.339 103 G HN 0.096 nan 8.290 nan 0.000 0.485 104 V N 1.853 121.870 119.914 0.170 0.000 2.350 104 V HA 0.382 4.501 4.120 -0.002 0.000 0.285 104 V C 1.129 177.280 176.094 0.094 0.000 1.014 104 V CA 0.104 62.517 62.300 0.188 0.000 0.831 104 V CB 1.295 33.384 31.823 0.444 0.000 1.000 104 V HN 0.836 nan 8.190 nan 0.000 0.433 105 E N 4.835 125.020 120.200 -0.026 0.000 2.022 105 E HA -0.020 4.329 4.350 -0.002 0.000 0.190 105 E C 0.024 176.617 176.600 -0.012 0.000 0.973 105 E CA 0.310 56.658 56.400 -0.088 0.000 0.816 105 E CB -0.086 29.448 29.700 -0.277 0.000 0.781 105 E HN 0.636 nan 8.360 nan 0.000 0.456 106 Y N 1.795 122.054 120.300 -0.067 0.000 2.584 106 Y HA 0.255 4.804 4.550 -0.002 0.000 0.351 106 Y C -0.212 175.577 175.900 -0.184 0.000 1.030 106 Y CA -1.007 57.026 58.100 -0.112 0.000 1.332 106 Y CB 1.106 39.522 38.460 -0.073 0.000 1.148 106 Y HN -0.027 nan 8.280 nan 0.000 0.528 107 V N 6.825 126.628 119.914 -0.185 0.000 2.334 107 V HA 0.306 4.425 4.120 -0.002 0.000 0.281 107 V C -0.300 175.596 176.094 -0.331 0.000 1.016 107 V CA -0.910 61.107 62.300 -0.471 0.000 0.832 107 V CB 0.392 31.453 31.823 -1.271 0.000 0.999 107 V HN 0.523 nan 8.190 nan 0.000 0.439 108 I N 5.582 126.061 120.570 -0.151 0.000 2.494 108 I HA 0.236 4.405 4.170 -0.002 0.000 0.289 108 I C 0.485 176.595 176.117 -0.012 0.000 1.106 108 I CA 0.265 61.533 61.300 -0.054 0.000 1.369 108 I CB 0.627 38.645 38.000 0.030 0.000 1.410 108 I HN 0.728 nan 8.210 nan 0.000 0.523 109 E N 5.511 125.718 120.200 0.012 0.000 2.052 109 E HA 0.193 4.542 4.350 -0.002 0.000 0.283 109 E C 0.377 177.076 176.600 0.165 0.000 1.071 109 E CA -0.195 56.288 56.400 0.140 0.000 0.851 109 E CB 0.543 30.360 29.700 0.196 0.000 1.066 109 E HN 0.543 nan 8.360 nan 0.000 0.396 110 S N 1.074 116.888 115.700 0.190 0.000 2.819 110 S HA -0.004 4.465 4.470 -0.002 0.000 0.249 110 S C 1.362 176.048 174.600 0.143 0.000 1.030 110 S CA 0.142 58.434 58.200 0.153 0.000 1.052 110 S CB -0.193 63.089 63.200 0.136 0.000 1.017 110 S HN 0.491 nan 8.310 nan 0.000 0.576 111 T N -0.742 113.928 114.554 0.194 0.000 2.788 111 T HA 0.195 4.544 4.350 -0.002 0.000 0.268 111 T C 1.903 176.610 174.700 0.011 0.000 1.044 111 T CA 1.512 63.696 62.100 0.141 0.000 1.139 111 T CB -1.155 67.852 68.868 0.231 0.000 0.867 111 T HN 1.489 nan 8.240 nan 0.000 0.454 112 G N 0.706 109.508 108.800 0.003 0.000 2.143 112 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.248 112 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.248 112 G C 0.306 175.112 174.900 -0.158 0.000 0.991 112 G CA 0.349 45.419 45.100 -0.050 0.000 0.689 112 G HN 0.801 nan 8.290 nan 0.000 0.522 113 L N -1.014 119.996 121.223 -0.355 0.000 3.259 113 L HA 0.677 5.016 4.340 -0.002 0.000 0.292 113 L C -0.400 175.932 176.870 -0.896 0.000 1.219 113 L CA -0.424 54.030 54.840 -0.644 0.000 1.035 113 L CB 0.481 42.030 42.059 -0.851 0.000 1.424 113 L HN 0.093 nan 8.230 nan 0.000 0.603 114 F N -1.259 118.721 119.950 0.050 0.000 2.794 114 F HA 0.394 4.920 4.527 -0.002 0.000 0.353 114 F C 1.302 177.128 175.800 0.044 0.000 1.371 114 F CA -0.541 57.484 58.000 0.041 0.000 1.173 114 F CB 0.135 39.158 39.000 0.040 0.000 1.693 114 F HN -0.296 nan 8.300 nan 0.000 0.606 115 T N 0.106 114.742 114.554 0.136 0.000 2.852 115 T HA 0.110 4.459 4.350 -0.002 0.000 0.256 115 T C 1.379 176.138 174.700 0.099 0.000 1.038 115 T CA 0.884 63.043 62.100 0.098 0.000 1.141 115 T CB -0.050 68.847 68.868 0.050 0.000 0.869 115 T HN 0.427 nan 8.240 nan 0.000 0.439 116 A N 2.023 124.901 122.820 0.096 0.000 2.580 116 A HA 0.036 4.354 4.320 -0.002 0.000 0.244 116 A C 1.413 179.045 177.584 0.081 0.000 1.045 116 A CA 0.220 52.304 52.037 0.079 0.000 0.761 116 A CB -0.046 18.999 19.000 0.076 0.000 0.962 116 A HN 0.419 nan 8.150 nan 0.000 0.512 117 K N 1.959 122.399 120.400 0.066 0.000 2.442 117 K HA -0.124 4.194 4.320 -0.002 0.000 0.198 117 K C 1.703 178.335 176.600 0.053 0.000 1.044 117 K CA 1.288 57.614 56.287 0.065 0.000 0.948 117 K CB -0.151 32.386 32.500 0.062 0.000 0.762 117 K HN 0.807 nan 8.250 nan 0.000 0.472 118 A N 0.659 123.507 122.820 0.046 0.000 1.861 118 A HA 0.087 4.406 4.320 -0.002 0.000 0.212 118 A C 2.257 179.849 177.584 0.013 0.000 1.199 118 A CA 1.095 53.149 52.037 0.029 0.000 0.613 118 A CB -0.644 18.373 19.000 0.028 0.000 0.846 118 A HN 0.349 nan 8.150 nan 0.000 0.446 119 A N 0.084 122.923 122.820 0.031 0.000 1.877 119 A HA 0.215 4.534 4.320 -0.002 0.000 0.216 119 A C 2.237 179.776 177.584 -0.076 0.000 1.186 119 A CA 1.860 53.898 52.037 0.003 0.000 0.620 119 A CB -1.006 18.066 19.000 0.120 0.000 0.822 119 A HN 1.156 nan 8.150 nan 0.000 0.443 120 A N -1.027 121.807 122.820 0.024 0.000 2.250 120 A HA 0.141 4.460 4.320 -0.002 0.000 0.208 120 A C 1.487 179.082 177.584 0.018 0.000 1.254 120 A CA 1.110 53.163 52.037 0.028 0.000 0.858 120 A CB -0.478 18.613 19.000 0.152 0.000 0.820 120 A HN 0.664 nan 8.150 nan 0.000 0.484 121 E N -1.220 118.964 120.200 -0.026 0.000 2.473 121 E HA 0.100 4.449 4.350 -0.002 0.000 0.204 121 E C 1.848 178.424 176.600 -0.039 0.000 0.994 121 E CA 0.457 56.858 56.400 0.002 0.000 0.945 121 E CB -0.021 29.688 29.700 0.015 0.000 0.990 121 E HN 0.509 nan 8.360 nan 0.000 0.493 122 G N 0.485 109.208 108.800 -0.128 0.000 2.479 122 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.220 122 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.220 122 G C 1.200 176.045 174.900 -0.092 0.000 1.115 122 G CA 0.672 45.691 45.100 -0.133 0.000 0.757 122 G HN 0.309 nan 8.290 nan 0.000 0.560 123 H N 0.031 119.050 119.070 -0.086 0.000 2.422 123 H HA -0.033 4.521 4.556 -0.002 0.000 0.298 123 H C 2.596 177.859 175.328 -0.108 0.000 1.098 123 H CA 1.142 57.080 56.048 -0.185 0.000 1.315 123 H CB -0.094 29.427 29.762 -0.401 0.000 1.382 123 H HN 0.280 nan 8.280 nan 0.000 0.523 124 L N 0.587 121.846 121.223 0.060 0.000 2.005 124 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 124 L C 2.497 179.400 176.870 0.056 0.000 1.072 124 L CA 1.611 56.481 54.840 0.050 0.000 0.744 124 L CB -0.454 41.628 42.059 0.038 0.000 0.895 124 L HN 0.268 nan 8.230 nan 0.000 0.433 125 R N -0.426 120.099 120.500 0.042 0.000 2.323 125 R HA 0.105 4.444 4.340 -0.002 0.000 0.198 125 R C 1.512 177.854 176.300 0.070 0.000 0.988 125 R CA 0.838 56.962 56.100 0.040 0.000 1.041 125 R CB -0.602 29.707 30.300 0.016 0.000 0.926 125 R HN 0.300 nan 8.270 nan 0.000 0.476 126 G N -0.467 108.407 108.800 0.124 0.000 3.020 126 G HA2 0.345 4.304 3.960 -0.002 0.000 0.217 126 G HA3 0.345 4.304 3.960 -0.002 0.000 0.217 126 G C 0.829 175.882 174.900 0.255 0.000 1.144 126 G CA 0.267 45.490 45.100 0.205 0.000 0.760 126 G HN 0.486 nan 8.290 nan 0.000 0.548 127 G N -0.724 108.195 108.800 0.198 0.000 2.797 127 G HA2 0.206 4.165 3.960 -0.002 0.000 0.195 127 G HA3 0.206 4.165 3.960 -0.002 0.000 0.195 127 G C 0.689 175.685 174.900 0.160 0.000 1.026 127 G CA 0.171 45.383 45.100 0.186 0.000 0.759 127 G HN 1.113 nan 8.290 nan 0.000 0.475 128 A N 0.375 123.282 122.820 0.146 0.000 2.346 128 A HA 0.782 5.101 4.320 -0.002 0.000 0.252 128 A C 1.273 178.871 177.584 0.025 0.000 1.089 128 A CA 0.972 53.018 52.037 0.015 0.000 0.797 128 A CB 0.400 19.242 19.000 -0.263 0.000 1.047 128 A HN 0.420 nan 8.150 nan 0.000 0.494 129 R N -0.198 120.319 120.500 0.029 0.000 2.049 129 R HA 0.154 4.493 4.340 -0.002 0.000 0.202 129 R C -0.265 176.115 176.300 0.134 0.000 1.306 129 R CA 0.066 56.219 56.100 0.089 0.000 1.107 129 R CB -0.190 30.165 30.300 0.092 0.000 0.996 129 R HN 0.503 nan 8.270 nan 0.000 0.469 130 K N 2.009 122.503 120.400 0.158 0.000 2.156 130 K HA 0.413 4.732 4.320 -0.002 0.000 0.271 130 K C -0.619 176.006 176.600 0.043 0.000 0.995 130 K CA -0.398 55.988 56.287 0.165 0.000 0.890 130 K CB 2.286 34.948 32.500 0.270 0.000 1.073 130 K HN -0.086 nan 8.250 nan 0.000 0.454 131 V N 2.248 122.171 119.914 0.015 0.000 2.709 131 V HA 0.382 4.501 4.120 -0.002 0.000 0.308 131 V C -0.539 175.531 176.094 -0.040 0.000 1.062 131 V CA -1.049 61.219 62.300 -0.054 0.000 0.901 131 V CB 2.263 34.093 31.823 0.013 0.000 1.003 131 V HN 0.401 nan 8.190 nan 0.000 0.425 132 V N 5.511 125.380 119.914 -0.075 0.000 2.409 132 V HA 0.485 4.604 4.120 -0.002 0.000 0.291 132 V C -0.157 175.937 176.094 0.001 0.000 1.020 132 V CA -0.421 61.842 62.300 -0.063 0.000 0.848 132 V CB 1.757 33.504 31.823 -0.127 0.000 0.990 132 V HN 0.697 nan 8.190 nan 0.000 0.430 133 I N 4.290 124.882 120.570 0.037 0.000 2.322 133 I HA 0.154 4.322 4.170 -0.002 0.000 0.292 133 I C 1.120 177.308 176.117 0.118 0.000 1.060 133 I CA 0.019 61.371 61.300 0.087 0.000 1.309 133 I CB 1.506 39.560 38.000 0.090 0.000 1.415 133 I HN 0.745 nan 8.210 nan 0.000 0.492 134 S N 5.334 121.129 115.700 0.157 0.000 3.544 134 S HA 0.565 5.034 4.470 -0.002 0.000 0.227 134 S C 0.167 174.909 174.600 0.236 0.000 1.387 134 S CA -0.280 58.101 58.200 0.301 0.000 1.182 134 S CB -0.426 62.945 63.200 0.286 0.000 1.243 134 S HN 0.785 nan 8.310 nan 0.000 0.467 135 A N 0.646 123.580 122.820 0.190 0.000 2.549 135 A HA 0.605 4.924 4.320 -0.002 0.000 0.297 135 A C -3.337 174.290 177.584 0.073 0.000 0.983 135 A CA -1.366 50.709 52.037 0.064 0.000 0.654 135 A CB -0.217 18.785 19.000 0.003 0.000 1.319 135 A HN 0.282 nan 8.150 nan 0.000 0.428 136 P HA 0.298 nan 4.420 nan 0.000 0.263 136 P C -0.078 177.245 177.300 0.039 0.000 1.168 136 P CA 1.145 64.269 63.100 0.039 0.000 0.759 136 P CB 0.558 32.269 31.700 0.018 0.000 0.782 137 A N 2.495 125.339 122.820 0.039 0.000 2.346 137 A HA 0.780 5.099 4.320 -0.002 0.000 0.313 137 A C 0.156 177.761 177.584 0.035 0.000 1.140 137 A CA -0.104 51.958 52.037 0.043 0.000 0.826 137 A CB 1.140 20.169 19.000 0.048 0.000 1.332 137 A HN 0.534 nan 8.150 nan 0.000 0.457 138 S N -1.229 114.495 115.700 0.040 0.000 2.921 138 S HA 0.695 5.164 4.470 -0.002 0.000 0.315 138 S C 0.893 175.516 174.600 0.039 0.000 1.087 138 S CA 0.255 58.476 58.200 0.034 0.000 0.877 138 S CB 0.541 63.760 63.200 0.032 0.000 1.340 138 S HN 2.637 nan 8.310 nan 0.000 0.622 139 G N -0.060 108.762 108.800 0.036 0.000 2.233 139 G HA2 0.199 4.158 3.960 -0.002 0.000 0.270 139 G HA3 0.199 4.158 3.960 -0.002 0.000 0.270 139 G C 1.248 176.172 174.900 0.040 0.000 1.011 139 G CA 0.684 45.806 45.100 0.037 0.000 0.762 139 G HN 2.406 nan 8.290 nan 0.000 0.511 140 G N -1.619 107.203 108.800 0.037 0.000 2.351 140 G HA2 0.285 4.244 3.960 -0.002 0.000 0.297 140 G HA3 0.285 4.244 3.960 -0.002 0.000 0.297 140 G C 0.354 175.283 174.900 0.048 0.000 1.054 140 G CA 0.971 46.095 45.100 0.040 0.000 1.123 140 G HN 2.241 nan 8.290 nan 0.000 0.512 141 A N 0.413 123.257 122.820 0.039 0.000 2.292 141 A HA 0.794 5.113 4.320 -0.002 0.000 0.319 141 A C 0.544 178.124 177.584 -0.007 0.000 1.206 141 A CA -0.396 51.663 52.037 0.037 0.000 0.835 141 A CB 0.886 19.912 19.000 0.044 0.000 1.164 141 A HN 0.881 nan 8.150 nan 0.000 0.505 142 K N 1.710 122.071 120.400 -0.065 0.000 2.504 142 K HA 0.122 4.441 4.320 -0.002 0.000 0.278 142 K C -0.201 176.325 176.600 -0.123 0.000 1.025 142 K CA 1.051 57.221 56.287 -0.196 0.000 1.093 142 K CB -0.160 31.931 32.500 -0.681 0.000 0.873 142 K HN 0.602 nan 8.250 nan 0.000 0.483 143 T N 5.754 120.260 114.554 -0.080 0.000 2.795 143 T HA 0.526 4.875 4.350 -0.002 0.000 0.282 143 T C -0.451 174.222 174.700 -0.046 0.000 0.980 143 T CA -0.656 61.418 62.100 -0.043 0.000 1.012 143 T CB 0.384 69.245 68.868 -0.012 0.000 0.936 143 T HN 0.409 nan 8.240 nan 0.000 0.457 144 L N 2.638 123.833 121.223 -0.048 0.000 2.370 144 L HA 0.811 5.150 4.340 -0.002 0.000 0.266 144 L C -0.957 175.883 176.870 -0.049 0.000 1.002 144 L CA -1.216 53.600 54.840 -0.040 0.000 0.818 144 L CB 2.315 44.340 42.059 -0.058 0.000 1.325 144 L HN 0.310 nan 8.230 nan 0.000 0.418 145 V N 3.105 123.002 119.914 -0.030 0.000 2.462 145 V HA 0.303 4.421 4.120 -0.002 0.000 0.288 145 V C 0.097 176.157 176.094 -0.057 0.000 1.020 145 V CA -0.631 61.633 62.300 -0.059 0.000 0.857 145 V CB 1.714 33.512 31.823 -0.043 0.000 1.013 145 V HN 0.660 nan 8.190 nan 0.000 0.431 146 M N 2.955 122.446 119.600 -0.183 0.000 2.240 146 M HA 0.169 4.648 4.480 -0.002 0.000 0.346 146 M C 1.580 177.788 176.300 -0.154 0.000 1.236 146 M CA 1.625 56.704 55.300 -0.368 0.000 0.986 146 M CB -0.839 31.506 32.600 -0.425 0.000 1.786 146 M HN 1.100 nan 8.290 nan 0.000 0.457 147 G N 2.301 111.091 108.800 -0.017 0.000 2.234 147 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.260 147 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.260 147 G C 0.570 175.376 174.900 -0.156 0.000 0.987 147 G CA 0.429 45.525 45.100 -0.007 0.000 0.625 147 G HN 0.556 nan 8.290 nan 0.000 0.532 148 V N 0.352 120.184 119.914 -0.136 0.000 2.950 148 V HA 0.254 4.373 4.120 -0.002 0.000 0.231 148 V C 1.464 177.495 176.094 -0.104 0.000 1.205 148 V CA 1.630 63.703 62.300 -0.378 0.000 1.239 148 V CB 0.335 32.021 31.823 -0.228 0.000 1.050 148 V HN 0.704 nan 8.190 nan 0.000 0.498 149 N N 0.200 118.903 118.700 0.004 0.000 2.193 149 N HA 0.003 4.741 4.740 -0.002 0.000 0.236 149 N C 1.011 176.521 175.510 0.000 0.000 1.347 149 N CA 0.500 53.560 53.050 0.016 0.000 0.812 149 N CB -0.769 37.742 38.487 0.040 0.000 1.297 149 N HN 0.721 nan 8.380 nan 0.000 0.499 150 H N -1.344 117.684 119.070 -0.070 0.000 2.543 150 H HA 0.080 4.635 4.556 -0.002 0.000 0.286 150 H C 0.728 175.957 175.328 -0.165 0.000 1.037 150 H CA 1.348 57.285 56.048 -0.184 0.000 1.250 150 H CB -0.325 29.205 29.762 -0.386 0.000 1.373 150 H HN 0.267 nan 8.280 nan 0.000 0.580 151 H N 0.391 119.155 119.070 -0.510 0.000 2.555 151 H HA 0.077 4.632 4.556 -0.002 0.000 0.269 151 H C 1.040 176.404 175.328 0.059 0.000 0.988 151 H CA 0.698 56.639 56.048 -0.177 0.000 1.178 151 H CB 0.252 29.878 29.762 -0.227 0.000 1.373 151 H HN 0.596 nan 8.280 nan 0.000 0.588 152 E N 0.211 120.498 120.200 0.145 0.000 2.438 152 E HA -0.093 4.255 4.350 -0.002 0.000 0.192 152 E C -0.548 176.232 176.600 0.299 0.000 1.110 152 E CA -0.201 56.303 56.400 0.174 0.000 0.893 152 E CB 0.002 29.777 29.700 0.126 0.000 0.990 152 E HN 0.393 nan 8.360 nan 0.000 0.490 153 Y N 2.214 122.623 120.300 0.182 0.000 2.436 153 Y HA 0.074 4.623 4.550 -0.002 0.000 0.336 153 Y C -0.112 175.902 175.900 0.190 0.000 1.049 153 Y CA -0.937 57.332 58.100 0.283 0.000 1.294 153 Y CB 0.247 38.834 38.460 0.212 0.000 1.179 153 Y HN -0.149 nan 8.280 nan 0.000 0.520 154 N N 8.950 127.388 118.700 -0.437 0.000 2.546 154 N HA 0.253 4.992 4.740 -0.002 0.000 0.238 154 N C -2.253 172.632 175.510 -1.042 0.000 0.984 154 N CA -2.214 50.360 53.050 -0.793 0.000 0.935 154 N CB 1.676 39.635 38.487 -0.879 0.000 1.122 154 N HN 0.383 nan 8.380 nan 0.000 0.510 155 P HA -0.137 nan 4.420 nan 0.000 0.218 155 P C -0.018 176.998 177.300 -0.473 0.000 1.152 155 P CA 1.454 64.166 63.100 -0.647 0.000 0.857 155 P CB 0.185 31.701 31.700 -0.308 0.000 0.787 156 S N -2.299 113.186 115.700 -0.359 0.000 2.222 156 S HA 0.524 4.993 4.470 -0.002 0.000 0.173 156 S C 0.277 174.830 174.600 -0.078 0.000 1.466 156 S CA -0.368 57.741 58.200 -0.151 0.000 1.184 156 S CB 0.618 63.788 63.200 -0.050 0.000 1.168 156 S HN -0.096 nan 8.310 nan 0.000 0.475 157 E N 0.979 121.121 120.200 -0.097 0.000 1.337 157 E HA 0.043 4.392 4.350 -0.002 0.000 0.210 157 E C -0.887 175.780 176.600 0.110 0.000 1.024 157 E CA 0.036 56.420 56.400 -0.027 0.000 1.046 157 E CB -0.101 29.402 29.700 -0.328 0.000 4.653 157 E HN 0.813 nan 8.360 nan 0.000 0.704 158 H N -0.164 118.845 119.070 -0.101 0.000 2.623 158 H HA 0.393 4.948 4.556 -0.002 0.000 0.299 158 H C -0.273 174.982 175.328 -0.121 0.000 1.052 158 H CA -0.274 55.780 56.048 0.010 0.000 1.231 158 H CB 0.908 30.720 29.762 0.082 0.000 1.389 158 H HN 0.130 nan 8.280 nan 0.000 0.469 159 H N 1.196 120.398 119.070 0.220 0.000 3.241 159 H HA 0.208 4.763 4.556 -0.002 0.000 0.260 159 H C -0.222 175.179 175.328 0.121 0.000 1.084 159 H CA 0.056 56.201 56.048 0.161 0.000 1.203 159 H CB 1.235 31.058 29.762 0.101 0.000 1.524 159 H HN 0.259 nan 8.280 nan 0.000 0.521 160 V N 2.592 122.639 119.914 0.223 0.000 2.454 160 V HA 0.246 4.365 4.120 -0.002 0.000 0.267 160 V C -0.231 175.918 176.094 0.091 0.000 0.993 160 V CA -0.828 61.551 62.300 0.132 0.000 0.836 160 V CB 1.173 33.068 31.823 0.120 0.000 1.055 160 V HN 0.193 nan 8.190 nan 0.000 0.452 161 V N 1.249 121.193 119.914 0.050 0.000 3.109 161 V HA 0.908 5.026 4.120 -0.002 0.000 0.317 161 V C 0.159 176.246 176.094 -0.011 0.000 1.074 161 V CA -0.374 61.924 62.300 -0.003 0.000 1.033 161 V CB 2.017 33.810 31.823 -0.051 0.000 1.111 161 V HN 0.624 nan 8.190 nan 0.000 0.458 162 S N 0.545 116.233 115.700 -0.020 0.000 2.532 162 S HA 0.474 4.943 4.470 -0.002 0.000 0.301 162 S C 0.166 174.758 174.600 -0.014 0.000 1.083 162 S CA -0.490 57.715 58.200 0.007 0.000 1.025 162 S CB 1.454 64.671 63.200 0.027 0.000 1.056 162 S HN 0.972 nan 8.310 nan 0.000 0.494 163 N N 2.315 121.026 118.700 0.019 0.000 2.230 163 N HA 0.462 5.201 4.740 -0.002 0.000 0.202 163 N C 0.449 176.008 175.510 0.081 0.000 1.119 163 N CA 0.791 53.815 53.050 -0.043 0.000 0.851 163 N CB 0.189 38.556 38.487 -0.201 0.000 0.990 163 N HN 1.008 nan 8.380 nan 0.000 0.497 164 A N -0.763 122.138 122.820 0.135 0.000 5.805 164 A HA -0.145 4.174 4.320 -0.002 0.000 0.256 164 A C 0.116 177.857 177.584 0.262 0.000 2.214 164 A CA 0.515 52.642 52.037 0.151 0.000 0.709 164 A CB -2.116 16.942 19.000 0.097 0.000 1.038 164 A HN 0.771 nan 8.150 nan 0.000 0.350 165 S N -1.823 113.991 115.700 0.190 0.000 2.715 165 S HA 0.587 5.055 4.470 -0.002 0.000 0.307 165 S C 1.243 175.928 174.600 0.142 0.000 1.119 165 S CA 0.012 58.246 58.200 0.056 0.000 0.937 165 S CB 1.068 64.270 63.200 0.003 0.000 1.150 165 S HN 2.149 nan 8.310 nan 0.000 0.521 166 C N 0.472 119.776 119.300 0.007 0.000 2.413 166 C HA -0.038 4.421 4.460 -0.002 0.000 0.277 166 C C 2.713 177.775 174.990 0.120 0.000 1.228 166 C CA 1.227 60.381 59.018 0.227 0.000 1.731 166 C CB -2.306 25.616 27.740 0.304 0.000 2.042 166 C HN 0.944 nan 8.230 nan 0.000 0.468 167 T N 1.343 115.954 114.554 0.095 0.000 2.708 167 T HA -0.156 4.193 4.350 -0.002 0.000 0.266 167 T C 1.828 176.437 174.700 -0.152 0.000 1.037 167 T CA 2.316 64.350 62.100 -0.111 0.000 1.146 167 T CB -0.760 68.151 68.868 0.072 0.000 0.865 167 T HN 0.660 nan 8.240 nan 0.000 0.435 168 T N 2.426 116.956 114.554 -0.039 0.000 2.788 168 T HA -0.082 4.267 4.350 -0.002 0.000 0.268 168 T C 1.912 176.580 174.700 -0.052 0.000 1.044 168 T CA 0.827 62.907 62.100 -0.034 0.000 1.139 168 T CB -0.341 68.534 68.868 0.012 0.000 0.867 168 T HN 0.382 nan 8.240 nan 0.000 0.454 169 N N 0.270 118.960 118.700 -0.017 0.000 2.520 169 N HA -0.050 4.688 4.740 -0.002 0.000 0.185 169 N C 1.897 177.342 175.510 -0.109 0.000 1.068 169 N CA 0.556 53.591 53.050 -0.026 0.000 0.911 169 N CB -0.141 38.386 38.487 0.067 0.000 0.961 169 N HN 0.413 nan 8.380 nan 0.000 0.446 170 C N -0.311 118.837 119.300 -0.252 0.000 2.558 170 C HA 0.270 4.729 4.460 -0.002 0.000 0.288 170 C C 2.458 177.303 174.990 -0.242 0.000 1.338 170 C CA -0.351 58.451 59.018 -0.360 0.000 1.760 170 C CB -0.946 26.212 27.740 -0.970 0.000 2.159 170 C HN 0.326 nan 8.230 nan 0.000 0.518 171 L N 1.152 122.248 121.223 -0.212 0.000 2.068 171 L HA 0.118 4.457 4.340 -0.002 0.000 0.204 171 L C 2.927 179.739 176.870 -0.095 0.000 1.076 171 L CA 1.569 56.325 54.840 -0.140 0.000 0.753 171 L CB -0.744 41.246 42.059 -0.114 0.000 0.910 171 L HN 0.409 nan 8.230 nan 0.000 0.439 172 A N 0.954 123.730 122.820 -0.073 0.000 1.903 172 A HA -0.206 4.112 4.320 -0.002 0.000 0.219 172 A C -0.244 177.332 177.584 -0.013 0.000 1.191 172 A CA 2.150 54.167 52.037 -0.035 0.000 0.638 172 A CB -1.993 16.989 19.000 -0.029 0.000 0.823 172 A HN 0.352 nan 8.150 nan 0.000 0.451 173 P HA -0.146 nan 4.420 nan 0.000 0.216 173 P C 1.345 178.638 177.300 -0.012 0.000 1.150 173 P CA 0.942 64.024 63.100 -0.029 0.000 0.837 173 P CB -0.060 31.606 31.700 -0.057 0.000 0.786 174 I N -1.162 119.371 120.570 -0.061 0.000 2.163 174 I HA -0.149 4.020 4.170 -0.002 0.000 0.240 174 I C 2.273 178.311 176.117 -0.130 0.000 1.081 174 I CA 1.488 62.719 61.300 -0.116 0.000 1.353 174 I CB -1.567 36.350 38.000 -0.139 0.000 1.054 174 I HN -0.132 nan 8.210 nan 0.000 0.407 175 V N 0.755 120.599 119.914 -0.117 0.000 2.332 175 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 175 V C 2.623 178.689 176.094 -0.046 0.000 1.055 175 V CA 2.008 64.228 62.300 -0.134 0.000 1.038 175 V CB -1.105 30.661 31.823 -0.096 0.000 0.651 175 V HN 0.484 nan 8.190 nan 0.000 0.450 176 H N 0.139 119.174 119.070 -0.059 0.000 2.289 176 H HA -0.164 4.391 4.556 -0.002 0.000 0.296 176 H C 2.346 177.697 175.328 0.038 0.000 1.091 176 H CA 2.474 58.521 56.048 -0.001 0.000 1.274 176 H CB -0.003 29.774 29.762 0.025 0.000 1.364 176 H HN 0.270 nan 8.280 nan 0.000 0.490 177 V N 1.516 121.519 119.914 0.148 0.000 2.287 177 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 177 V C 3.108 179.260 176.094 0.098 0.000 1.053 177 V CA 1.771 64.156 62.300 0.142 0.000 1.027 177 V CB -0.762 31.091 31.823 0.049 0.000 0.646 177 V HN 0.328 nan 8.190 nan 0.000 0.447 178 L N -0.555 120.669 121.223 0.002 0.000 2.013 178 L HA -0.207 4.131 4.340 -0.002 0.000 0.212 178 L C 2.452 179.388 176.870 0.109 0.000 1.073 178 L CA 1.472 56.342 54.840 0.050 0.000 0.753 178 L CB -0.702 41.202 42.059 -0.258 0.000 0.890 178 L HN 0.214 nan 8.230 nan 0.000 0.432 179 V N -0.431 119.467 119.914 -0.027 0.000 2.229 179 V HA -0.256 3.863 4.120 -0.002 0.000 0.243 179 V C 2.529 178.570 176.094 -0.088 0.000 1.042 179 V CA 1.599 63.865 62.300 -0.057 0.000 1.000 179 V CB -0.566 31.193 31.823 -0.106 0.000 0.637 179 V HN 0.377 nan 8.190 nan 0.000 0.446 180 K N 0.019 120.318 120.400 -0.168 0.000 2.127 180 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 180 K C 1.925 178.451 176.600 -0.125 0.000 1.047 180 K CA 1.323 57.496 56.287 -0.190 0.000 0.927 180 K CB -0.391 31.949 32.500 -0.267 0.000 0.716 180 K HN 0.497 nan 8.250 nan 0.000 0.450 181 E N -0.640 119.532 120.200 -0.046 0.000 2.478 181 E HA -0.054 4.295 4.350 -0.002 0.000 0.198 181 E C 1.297 177.680 176.600 -0.360 0.000 1.046 181 E CA 0.796 57.122 56.400 -0.123 0.000 0.870 181 E CB 0.238 29.991 29.700 0.087 0.000 0.818 181 E HN 0.560 nan 8.360 nan 0.000 0.527 182 G N 0.431 109.089 108.800 -0.238 0.000 2.213 182 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.236 182 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.236 182 G C 0.855 175.631 174.900 -0.207 0.000 0.991 182 G CA 0.237 45.188 45.100 -0.248 0.000 0.629 182 G HN 0.260 nan 8.290 nan 0.000 0.517 183 F N 1.566 121.514 119.950 -0.003 0.000 2.134 183 F HA 0.337 4.863 4.527 -0.002 0.000 0.299 183 F C 2.236 178.078 175.800 0.070 0.000 1.097 183 F CA 2.110 60.138 58.000 0.046 0.000 1.264 183 F CB -0.736 38.294 39.000 0.049 0.000 1.001 183 F HN 1.103 nan 8.300 nan 0.000 0.479 184 G N -0.012 108.907 108.800 0.200 0.000 2.880 184 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.617 184 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.617 184 G C -1.159 173.838 174.900 0.161 0.000 1.493 184 G CA -0.508 44.663 45.100 0.117 0.000 0.916 184 G HN 0.292 nan 8.290 nan 0.000 0.553 185 V N 1.874 121.848 119.914 0.101 0.000 2.447 185 V HA 0.348 4.467 4.120 -0.002 0.000 0.292 185 V C 1.089 177.260 176.094 0.128 0.000 1.021 185 V CA -0.191 62.194 62.300 0.143 0.000 0.850 185 V CB 1.238 33.061 31.823 -0.001 0.000 1.005 185 V HN 0.949 nan 8.190 nan 0.000 0.426 186 Q N 1.993 121.893 119.800 0.167 0.000 1.969 186 Q HA 0.026 4.365 4.340 -0.002 0.000 0.198 186 Q C 0.765 176.824 176.000 0.098 0.000 0.978 186 Q CA 1.735 57.606 55.803 0.113 0.000 0.830 186 Q CB 0.351 29.154 28.738 0.109 0.000 0.896 186 Q HN 0.907 nan 8.270 nan 0.000 0.431 187 T N -3.087 111.540 114.554 0.121 0.000 2.900 187 T HA 0.727 5.076 4.350 -0.002 0.000 0.303 187 T C -0.529 174.244 174.700 0.123 0.000 1.142 187 T CA -0.580 61.578 62.100 0.097 0.000 1.007 187 T CB 2.216 71.132 68.868 0.081 0.000 1.156 187 T HN 0.243 nan 8.240 nan 0.000 0.490 188 G N 1.015 109.867 108.800 0.088 0.000 2.766 188 G HA2 0.601 4.559 3.960 -0.002 0.000 0.297 188 G HA3 0.601 4.559 3.960 -0.002 0.000 0.297 188 G C -1.869 173.060 174.900 0.047 0.000 1.431 188 G CA -0.881 44.274 45.100 0.091 0.000 1.042 188 G HN 0.875 nan 8.290 nan 0.000 0.542 189 L N 1.615 122.860 121.223 0.036 0.000 2.365 189 L HA 0.739 5.077 4.340 -0.002 0.000 0.273 189 L C -0.003 176.883 176.870 0.027 0.000 1.000 189 L CA -0.995 53.863 54.840 0.030 0.000 0.819 189 L CB 2.266 44.348 42.059 0.038 0.000 1.284 189 L HN 0.788 nan 8.230 nan 0.000 0.418 190 M N 1.146 120.760 119.600 0.023 0.000 2.535 190 M HA 0.731 5.210 4.480 -0.002 0.000 0.314 190 M C -0.951 175.374 176.300 0.042 0.000 1.153 190 M CA -0.087 55.228 55.300 0.024 0.000 0.924 190 M CB 2.252 34.854 32.600 0.003 0.000 1.710 190 M HN 0.257 nan 8.290 nan 0.000 0.451 191 T N 1.254 115.846 114.554 0.064 0.000 2.848 191 T HA 0.563 4.912 4.350 -0.002 0.000 0.285 191 T C -1.152 173.617 174.700 0.116 0.000 0.995 191 T CA -0.567 61.605 62.100 0.121 0.000 0.970 191 T CB 1.749 70.739 68.868 0.204 0.000 0.976 191 T HN 0.810 nan 8.240 nan 0.000 0.441 192 T N 3.287 117.931 114.554 0.150 0.000 2.786 192 T HA 0.555 4.903 4.350 -0.002 0.000 0.283 192 T C -0.496 174.330 174.700 0.211 0.000 0.992 192 T CA -0.617 61.581 62.100 0.163 0.000 0.954 192 T CB -0.025 68.974 68.868 0.219 0.000 0.934 192 T HN 0.310 nan 8.240 nan 0.000 0.440 193 I N 6.658 127.302 120.570 0.124 0.000 2.294 193 I HA 0.288 4.457 4.170 -0.002 0.000 0.295 193 I C 0.559 176.732 176.117 0.092 0.000 1.098 193 I CA -0.239 61.132 61.300 0.118 0.000 1.277 193 I CB 0.043 38.039 38.000 -0.007 0.000 1.434 193 I HN 0.551 nan 8.210 nan 0.000 0.498 194 H N 4.961 124.060 119.070 0.048 0.000 2.492 194 H HA 0.505 5.060 4.556 -0.002 0.000 0.345 194 H C -0.390 174.920 175.328 -0.031 0.000 1.136 194 H CA -0.515 55.528 56.048 -0.008 0.000 1.202 194 H CB 1.658 31.436 29.762 0.028 0.000 1.524 194 H HN 0.476 nan 8.280 nan 0.000 0.506 195 S N 3.133 118.872 115.700 0.065 0.000 2.593 195 S HA 0.097 4.566 4.470 -0.002 0.000 0.269 195 S C -0.459 174.208 174.600 0.111 0.000 1.334 195 S CA -0.534 57.630 58.200 -0.059 0.000 1.015 195 S CB 0.100 63.140 63.200 -0.266 0.000 0.912 195 S HN 0.483 nan 8.310 nan 0.000 0.541 196 Y N 0.184 120.562 120.300 0.131 0.000 2.357 196 Y HA 0.545 5.094 4.550 -0.001 0.000 0.340 196 Y C 0.780 176.731 175.900 0.085 0.000 1.260 196 Y CA -0.935 57.218 58.100 0.088 0.000 1.425 196 Y CB -0.449 38.042 38.460 0.052 0.000 1.326 196 Y HN 0.644 nan 8.280 nan 0.000 0.580 197 T N -2.541 112.180 114.554 0.278 0.000 2.831 197 T HA 0.661 5.010 4.350 -0.002 0.000 0.287 197 T C 0.959 175.746 174.700 0.146 0.000 1.070 197 T CA -0.625 61.585 62.100 0.183 0.000 1.010 197 T CB 1.272 70.197 68.868 0.095 0.000 1.264 197 T HN 0.920 nan 8.240 nan 0.000 0.532 198 A N 0.699 123.577 122.820 0.096 0.000 2.032 198 A HA -0.053 4.266 4.320 -0.002 0.000 0.221 198 A C 2.362 179.967 177.584 0.035 0.000 1.165 198 A CA 2.516 54.590 52.037 0.061 0.000 0.645 198 A CB -1.822 17.203 19.000 0.041 0.000 0.807 198 A HN 1.198 nan 8.150 nan 0.000 0.453 199 T N -2.360 112.210 114.554 0.026 0.000 3.035 199 T HA -0.002 4.347 4.350 -0.002 0.000 0.268 199 T C 0.986 175.694 174.700 0.012 0.000 1.109 199 T CA 0.781 62.887 62.100 0.010 0.000 1.119 199 T CB -0.261 68.604 68.868 -0.005 0.000 0.900 199 T HN 0.630 nan 8.240 nan 0.000 0.503 200 Q N 0.595 120.410 119.800 0.025 0.000 2.308 200 Q HA 0.533 4.872 4.340 -0.002 0.000 0.207 200 Q C -0.810 175.181 176.000 -0.015 0.000 1.035 200 Q CA -0.648 55.163 55.803 0.013 0.000 1.008 200 Q CB 0.575 29.335 28.738 0.037 0.000 1.168 200 Q HN 0.073 nan 8.270 nan 0.000 0.565 201 K N -0.018 120.361 120.400 -0.034 0.000 2.259 201 K HA 0.176 4.495 4.320 -0.002 0.000 0.252 201 K C 0.557 177.103 176.600 -0.090 0.000 0.936 201 K CA -0.230 56.027 56.287 -0.050 0.000 0.810 201 K CB 1.545 34.025 32.500 -0.033 0.000 1.143 201 K HN 0.701 nan 8.250 nan 0.000 0.427 202 T N -1.756 112.742 114.554 -0.094 0.000 2.788 202 T HA -0.046 4.303 4.350 -0.002 0.000 0.268 202 T C 0.963 175.610 174.700 -0.089 0.000 1.044 202 T CA 1.093 63.123 62.100 -0.118 0.000 1.139 202 T CB -0.418 68.398 68.868 -0.088 0.000 0.867 202 T HN 0.335 nan 8.240 nan 0.000 0.454 203 V N -1.892 117.985 119.914 -0.061 0.000 3.102 203 V HA 0.570 4.689 4.120 -0.002 0.000 0.312 203 V C -1.434 174.637 176.094 -0.039 0.000 1.135 203 V CA -1.616 60.657 62.300 -0.046 0.000 1.022 203 V CB 1.698 33.498 31.823 -0.038 0.000 1.056 203 V HN -0.025 nan 8.190 nan 0.000 0.436 204 D N 2.151 122.531 120.400 -0.033 0.000 2.570 204 D HA 0.451 5.090 4.640 -0.002 0.000 0.243 204 D C 0.393 176.669 176.300 -0.039 0.000 1.171 204 D CA 1.869 55.849 54.000 -0.032 0.000 0.879 204 D CB 0.624 41.405 40.800 -0.032 0.000 1.143 204 D HN 1.178 nan 8.370 nan 0.000 0.511 205 G N 0.308 109.085 108.800 -0.039 0.000 2.708 205 G HA2 0.476 4.435 3.960 -0.002 0.000 0.289 205 G HA3 0.476 4.435 3.960 -0.002 0.000 0.289 205 G C -0.685 174.185 174.900 -0.049 0.000 1.416 205 G CA -0.768 44.306 45.100 -0.043 0.000 0.829 205 G HN 0.301 nan 8.290 nan 0.000 0.480 206 V N 0.421 120.304 119.914 -0.052 0.000 2.617 206 V HA 0.423 4.542 4.120 -0.002 0.000 0.304 206 V C 0.876 176.956 176.094 -0.024 0.000 1.040 206 V CA 0.800 63.066 62.300 -0.056 0.000 1.149 206 V CB 1.038 32.834 31.823 -0.045 0.000 0.914 206 V HN 0.903 nan 8.190 nan 0.000 0.487 207 S N 2.920 118.613 115.700 -0.011 0.000 2.849 207 S HA 0.180 4.649 4.470 -0.002 0.000 0.141 207 S C 0.417 175.097 174.600 0.133 0.000 1.109 207 S CA -0.343 57.886 58.200 0.049 0.000 1.106 207 S CB 0.669 63.904 63.200 0.057 0.000 1.637 207 S HN 0.428 nan 8.310 nan 0.000 0.457 208 V N 3.367 123.352 119.914 0.118 0.000 2.380 208 V HA -0.173 3.946 4.120 -0.002 0.000 0.251 208 V C 2.373 178.624 176.094 0.261 0.000 1.063 208 V CA 1.662 64.094 62.300 0.218 0.000 1.055 208 V CB -0.313 31.588 31.823 0.131 0.000 0.657 208 V HN 0.598 nan 8.190 nan 0.000 0.455 209 K N -0.146 120.340 120.400 0.143 0.000 2.439 209 K HA 0.023 4.342 4.320 -0.002 0.000 0.197 209 K C 0.334 176.973 176.600 0.066 0.000 1.041 209 K CA 0.661 56.996 56.287 0.080 0.000 0.970 209 K CB -0.186 32.338 32.500 0.039 0.000 0.773 209 K HN 0.605 nan 8.250 nan 0.000 0.479 210 D N -1.147 119.340 120.400 0.146 0.000 2.362 210 D HA 0.055 4.694 4.640 -0.002 0.000 0.228 210 D C 0.200 176.654 176.300 0.256 0.000 1.326 210 D CA -0.382 53.687 54.000 0.114 0.000 0.927 210 D CB -0.082 40.744 40.800 0.043 0.000 1.501 210 D HN -0.233 nan 8.370 nan 0.000 0.519 211 W N 2.706 123.996 121.300 -0.016 0.000 2.317 211 W HA -0.120 4.540 4.660 -0.001 0.000 0.318 211 W C 2.083 178.596 176.519 -0.011 0.000 1.227 211 W CA 0.829 58.167 57.345 -0.012 0.000 1.269 211 W CB -0.776 28.678 29.460 -0.009 0.000 1.155 211 W HN 0.442 nan 8.180 nan 0.000 0.484 212 R N -0.667 119.968 120.500 0.224 0.000 2.091 212 R HA -0.114 4.224 4.340 -0.002 0.000 0.238 212 R C 2.339 178.691 176.300 0.086 0.000 1.136 212 R CA 1.606 57.780 56.100 0.123 0.000 0.959 212 R CB -1.486 28.856 30.300 0.070 0.000 0.856 212 R HN 0.280 nan 8.270 nan 0.000 0.437 213 G N -0.037 108.807 108.800 0.074 0.000 2.708 213 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.210 213 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.210 213 G C 1.161 176.088 174.900 0.046 0.000 1.141 213 G CA 0.627 45.756 45.100 0.048 0.000 0.788 213 G HN 0.460 nan 8.290 nan 0.000 0.531 214 G N -0.239 108.597 108.800 0.060 0.000 2.796 214 G HA2 0.103 4.062 3.960 -0.002 0.000 0.210 214 G HA3 0.103 4.062 3.960 -0.002 0.000 0.210 214 G C 0.950 175.855 174.900 0.008 0.000 1.146 214 G CA -0.491 44.626 45.100 0.028 0.000 0.779 214 G HN 0.162 nan 8.290 nan 0.000 0.535 215 R N 0.745 121.258 120.500 0.021 0.000 2.615 215 R HA 0.433 4.772 4.340 -0.002 0.000 0.270 215 R C 0.463 176.762 176.300 -0.002 0.000 1.081 215 R CA -0.385 55.721 56.100 0.010 0.000 1.154 215 R CB 0.180 30.498 30.300 0.029 0.000 1.063 215 R HN 0.087 nan 8.270 nan 0.000 0.519 216 A N 1.674 124.486 122.820 -0.014 0.000 2.550 216 A HA 0.132 4.451 4.320 -0.002 0.000 0.263 216 A C 1.383 178.948 177.584 -0.032 0.000 1.065 216 A CA 0.824 52.841 52.037 -0.033 0.000 0.786 216 A CB -0.238 18.745 19.000 -0.028 0.000 0.985 216 A HN 0.830 nan 8.150 nan 0.000 0.518 217 A N 3.499 126.272 122.820 -0.079 0.000 1.873 217 A HA 0.201 4.520 4.320 -0.002 0.000 0.215 217 A C 2.200 179.743 177.584 -0.069 0.000 1.186 217 A CA 1.751 53.739 52.037 -0.081 0.000 0.616 217 A CB -0.630 18.259 19.000 -0.185 0.000 0.823 217 A HN 1.765 nan 8.150 nan 0.000 0.442 218 A N -0.408 122.294 122.820 -0.196 0.000 2.235 218 A HA 0.306 4.625 4.320 -0.002 0.000 0.208 218 A C 1.499 179.104 177.584 0.035 0.000 1.172 218 A CA 1.302 53.300 52.037 -0.066 0.000 0.786 218 A CB -0.558 18.351 19.000 -0.152 0.000 0.804 218 A HN 1.156 nan 8.150 nan 0.000 0.479 219 V N -4.613 115.313 119.914 0.020 0.000 3.398 219 V HA 0.347 4.466 4.120 -0.002 0.000 0.298 219 V C -0.164 175.956 176.094 0.043 0.000 1.496 219 V CA -0.604 61.715 62.300 0.031 0.000 1.044 219 V CB -0.566 31.263 31.823 0.010 0.000 0.880 219 V HN 0.319 nan 8.190 nan 0.000 0.443 220 N N 0.487 119.221 118.700 0.058 0.000 2.380 220 N HA 0.651 5.389 4.740 -0.002 0.000 0.290 220 N C -1.359 174.209 175.510 0.097 0.000 1.236 220 N CA -0.511 52.580 53.050 0.068 0.000 0.780 220 N CB 2.960 41.484 38.487 0.061 0.000 1.438 220 N HN 0.138 nan 8.380 nan 0.000 0.491 221 I N 2.007 122.638 120.570 0.102 0.000 2.330 221 I HA 0.385 4.553 4.170 -0.002 0.000 0.289 221 I C -0.384 175.838 176.117 0.175 0.000 1.001 221 I CA -0.376 61.007 61.300 0.138 0.000 1.193 221 I CB 0.846 38.907 38.000 0.101 0.000 1.345 221 I HN 0.233 nan 8.210 nan 0.000 0.461 222 I N 8.627 129.309 120.570 0.187 0.000 2.382 222 I HA 0.370 4.538 4.170 -0.002 0.000 0.286 222 I C -2.414 173.766 176.117 0.106 0.000 1.002 222 I CA -2.090 59.295 61.300 0.142 0.000 1.135 222 I CB 1.673 39.729 38.000 0.093 0.000 1.288 222 I HN 0.213 nan 8.210 nan 0.000 0.448 223 P HA 0.208 nan 4.420 nan 0.000 0.275 223 P C -0.654 176.532 177.300 -0.190 0.000 1.228 223 P CA -0.191 62.772 63.100 -0.229 0.000 0.786 223 P CB 1.067 32.671 31.700 -0.160 0.000 0.927 224 S N 0.176 115.709 115.700 -0.279 0.000 2.565 224 S HA 0.571 5.040 4.470 -0.002 0.000 0.269 224 S C -0.980 173.508 174.600 -0.187 0.000 1.153 224 S CA -0.582 57.512 58.200 -0.178 0.000 0.835 224 S CB 0.640 63.761 63.200 -0.131 0.000 1.122 224 S HN 0.502 nan 8.310 nan 0.000 0.462 225 T N 0.459 114.934 114.554 -0.131 0.000 2.899 225 T HA 0.721 5.069 4.350 -0.002 0.000 0.284 225 T C 0.032 174.678 174.700 -0.091 0.000 1.004 225 T CA -0.458 61.577 62.100 -0.109 0.000 1.043 225 T CB 1.422 70.238 68.868 -0.086 0.000 1.013 225 T HN 0.701 nan 8.240 nan 0.000 0.518 226 T N -0.532 113.979 114.554 -0.072 0.000 2.894 226 T HA 0.601 4.950 4.350 -0.002 0.000 0.309 226 T C 1.029 175.707 174.700 -0.036 0.000 1.208 226 T CA -0.080 61.988 62.100 -0.053 0.000 1.016 226 T CB 1.288 70.130 68.868 -0.043 0.000 1.192 226 T HN 0.846 nan 8.240 nan 0.000 0.491 227 G N 1.095 109.879 108.800 -0.027 0.000 2.744 227 G HA2 0.350 4.309 3.960 -0.002 0.000 0.211 227 G HA3 0.350 4.309 3.960 -0.002 0.000 0.211 227 G C 1.718 176.611 174.900 -0.012 0.000 1.146 227 G CA 0.883 45.972 45.100 -0.018 0.000 0.787 227 G HN 1.072 nan 8.290 nan 0.000 0.534 228 A N 1.746 124.560 122.820 -0.009 0.000 1.906 228 A HA -0.137 4.182 4.320 -0.002 0.000 0.222 228 A C 2.795 180.371 177.584 -0.013 0.000 1.282 228 A CA 3.094 55.127 52.037 -0.007 0.000 0.675 228 A CB -1.132 17.866 19.000 -0.003 0.000 0.838 228 A HN 0.989 nan 8.150 nan 0.000 0.469 229 A N -0.978 121.833 122.820 -0.014 0.000 1.877 229 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 229 A C 2.129 179.707 177.584 -0.011 0.000 1.186 229 A CA 1.979 54.007 52.037 -0.015 0.000 0.620 229 A CB -0.500 18.493 19.000 -0.011 0.000 0.822 229 A HN 0.608 nan 8.150 nan 0.000 0.443 230 K N -0.355 120.040 120.400 -0.008 0.000 2.097 230 K HA -0.042 4.277 4.320 -0.002 0.000 0.206 230 K C 2.267 178.866 176.600 -0.002 0.000 1.049 230 K CA 1.002 57.286 56.287 -0.004 0.000 0.933 230 K CB -0.346 32.152 32.500 -0.004 0.000 0.717 230 K HN 0.445 nan 8.250 nan 0.000 0.442 231 A N 1.230 124.048 122.820 -0.002 0.000 1.940 231 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 231 A C 2.354 179.939 177.584 0.002 0.000 1.176 231 A CA 1.487 53.525 52.037 0.002 0.000 0.631 231 A CB -0.721 18.282 19.000 0.005 0.000 0.814 231 A HN 0.079 nan 8.150 nan 0.000 0.446 232 V N -0.044 119.868 119.914 -0.003 0.000 2.332 232 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 232 V C 2.801 178.898 176.094 0.005 0.000 1.055 232 V CA 1.961 64.259 62.300 -0.003 0.000 1.038 232 V CB -1.503 30.311 31.823 -0.015 0.000 0.651 232 V HN 0.630 nan 8.190 nan 0.000 0.450 233 G N -0.903 107.899 108.800 0.003 0.000 2.485 233 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.221 233 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.221 233 G C 1.569 176.476 174.900 0.011 0.000 1.115 233 G CA 1.103 46.207 45.100 0.006 0.000 0.751 233 G HN 0.475 nan 8.290 nan 0.000 0.567 234 M N -0.348 119.258 119.600 0.011 0.000 2.288 234 M HA 0.063 4.542 4.480 -0.002 0.000 0.266 234 M C 2.410 178.720 176.300 0.017 0.000 1.072 234 M CA 0.610 55.918 55.300 0.013 0.000 1.132 234 M CB 0.254 32.861 32.600 0.011 0.000 1.386 234 M HN 0.097 nan 8.290 nan 0.000 0.432 235 V N -0.123 119.803 119.914 0.019 0.000 2.878 235 V HA 0.020 4.139 4.120 -0.002 0.000 0.250 235 V C 1.031 177.152 176.094 0.046 0.000 1.075 235 V CA 1.006 63.322 62.300 0.028 0.000 1.096 235 V CB 0.038 31.875 31.823 0.023 0.000 0.724 235 V HN 0.349 nan 8.190 nan 0.000 0.467 236 I N 0.329 120.922 120.570 0.039 0.000 2.862 236 I HA 0.238 4.407 4.170 -0.002 0.000 0.285 236 I C -1.967 174.162 176.117 0.020 0.000 1.339 236 I CA -1.425 59.900 61.300 0.041 0.000 1.002 236 I CB 1.605 39.632 38.000 0.046 0.000 1.618 236 I HN 0.079 nan 8.210 nan 0.000 0.593 237 P HA -0.218 nan 4.420 nan 0.000 0.219 237 P C 1.420 178.725 177.300 0.008 0.000 1.145 237 P CA 1.422 64.530 63.100 0.013 0.000 0.813 237 P CB 0.130 31.839 31.700 0.015 0.000 0.771 238 S N -1.552 114.150 115.700 0.003 0.000 2.440 238 S HA -0.127 4.342 4.470 -0.002 0.000 0.238 238 S C 1.659 176.260 174.600 0.001 0.000 1.010 238 S CA 1.784 59.983 58.200 -0.002 0.000 0.972 238 S CB -1.248 61.943 63.200 -0.014 0.000 0.774 238 S HN 0.413 nan 8.310 nan 0.000 0.501 239 T N -1.344 113.211 114.554 0.002 0.000 3.092 239 T HA 0.224 4.573 4.350 -0.002 0.000 0.258 239 T C 0.319 175.023 174.700 0.006 0.000 1.031 239 T CA -0.423 61.678 62.100 0.002 0.000 0.925 239 T CB -0.169 68.695 68.868 -0.007 0.000 1.036 239 T HN 0.164 nan 8.240 nan 0.000 0.544 240 Q N 2.027 121.831 119.800 0.008 0.000 2.269 240 Q HA 0.361 4.700 4.340 -0.002 0.000 0.300 240 Q C 1.408 177.414 176.000 0.010 0.000 1.070 240 Q CA 1.372 57.180 55.803 0.009 0.000 0.957 240 Q CB -0.489 28.255 28.738 0.009 0.000 1.131 240 Q HN 0.655 nan 8.270 nan 0.000 0.377 241 G N 4.093 112.898 108.800 0.009 0.000 2.155 241 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.257 241 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.257 241 G C 0.490 175.399 174.900 0.015 0.000 0.983 241 G CA 0.650 45.756 45.100 0.011 0.000 0.676 241 G HN 0.654 nan 8.290 nan 0.000 0.528 242 K N -0.928 119.482 120.400 0.016 0.000 2.373 242 K HA 0.449 4.767 4.320 -0.002 0.000 0.200 242 K C 0.473 177.088 176.600 0.025 0.000 1.054 242 K CA 0.248 56.550 56.287 0.024 0.000 1.065 242 K CB 0.664 33.180 32.500 0.027 0.000 0.886 242 K HN 0.407 nan 8.250 nan 0.000 0.546 243 L N -0.169 121.062 121.223 0.015 0.000 2.455 243 L HA 0.452 4.791 4.340 -0.002 0.000 0.264 243 L C -0.464 176.410 176.870 0.006 0.000 0.968 243 L CA -0.699 54.147 54.840 0.011 0.000 0.827 243 L CB 2.352 44.410 42.059 -0.001 0.000 1.317 243 L HN -0.225 nan 8.230 nan 0.000 0.407 244 T N 0.419 114.977 114.554 0.007 0.000 2.762 244 T HA 0.900 5.249 4.350 -0.002 0.000 0.301 244 T C -0.976 173.725 174.700 0.001 0.000 1.299 244 T CA 0.035 62.136 62.100 0.001 0.000 1.005 244 T CB 2.226 71.095 68.868 0.001 0.000 1.377 244 T HN 0.986 nan 8.240 nan 0.000 0.504 245 G N 0.802 109.597 108.800 -0.008 0.000 2.430 245 G HA2 0.581 4.540 3.960 -0.002 0.000 0.300 245 G HA3 0.581 4.540 3.960 -0.002 0.000 0.300 245 G C -1.460 173.421 174.900 -0.032 0.000 1.330 245 G CA -0.224 44.871 45.100 -0.007 0.000 0.813 245 G HN 0.975 nan 8.290 nan 0.000 0.487 246 M N -1.302 118.273 119.600 -0.042 0.000 2.744 246 M HA 0.901 5.380 4.480 -0.002 0.000 0.283 246 M C -0.696 175.530 176.300 -0.124 0.000 1.275 246 M CA -0.914 54.315 55.300 -0.118 0.000 0.796 246 M CB 1.869 34.348 32.600 -0.201 0.000 1.739 246 M HN 0.932 nan 8.290 nan 0.000 0.454 247 S N -0.536 115.019 115.700 -0.241 0.000 2.634 247 S HA 0.874 5.343 4.470 -0.002 0.000 0.296 247 S C -1.978 172.379 174.600 -0.404 0.000 1.104 247 S CA -0.533 57.569 58.200 -0.164 0.000 0.920 247 S CB 1.523 64.670 63.200 -0.089 0.000 1.111 247 S HN 0.571 nan 8.310 nan 0.000 0.493 248 F N 2.539 122.516 119.950 0.044 0.000 2.828 248 F HA 0.459 4.985 4.527 -0.002 0.000 0.355 248 F C 0.035 175.875 175.800 0.066 0.000 1.200 248 F CA -0.765 57.261 58.000 0.043 0.000 1.062 248 F CB 1.342 40.363 39.000 0.034 0.000 1.351 248 F HN 0.366 nan 8.300 nan 0.000 0.504 249 R N 2.770 123.382 120.500 0.186 0.000 2.370 249 R HA 0.499 4.838 4.340 -0.002 0.000 0.309 249 R C -0.243 176.177 176.300 0.198 0.000 1.059 249 R CA -0.274 55.929 56.100 0.173 0.000 0.981 249 R CB 0.601 30.973 30.300 0.120 0.000 0.972 249 R HN 0.446 nan 8.270 nan 0.000 0.437 250 V N 0.505 120.527 119.914 0.180 0.000 3.103 250 V HA 0.564 4.682 4.120 -0.002 0.000 0.318 250 V C -2.331 173.874 176.094 0.184 0.000 1.114 250 V CA -2.885 59.509 62.300 0.156 0.000 1.020 250 V CB 2.196 34.081 31.823 0.102 0.000 1.085 250 V HN 0.415 nan 8.190 nan 0.000 0.446 251 P HA 0.191 nan 4.420 nan 0.000 0.235 251 P C -0.330 177.065 177.300 0.159 0.000 1.720 251 P CA 0.612 63.888 63.100 0.293 0.000 1.003 251 P CB -0.806 31.013 31.700 0.197 0.000 1.968 252 T N -2.978 111.496 114.554 -0.133 0.000 2.912 252 T HA 0.415 4.764 4.350 -0.002 0.000 0.299 252 T C -2.350 171.872 174.700 -0.796 0.000 1.052 252 T CA -2.387 59.548 62.100 -0.275 0.000 0.996 252 T CB 2.483 71.256 68.868 -0.158 0.000 1.070 252 T HN -0.182 nan 8.240 nan 0.000 0.465 253 P HA 0.140 nan 4.420 nan 0.000 0.222 253 P C -0.091 177.006 177.300 -0.337 0.000 1.153 253 P CA 1.001 63.807 63.100 -0.490 0.000 0.798 253 P CB 0.168 31.793 31.700 -0.125 0.000 0.796 254 D N -2.481 117.758 120.400 -0.268 0.000 2.671 254 D HA 0.370 5.009 4.640 -0.002 0.000 0.273 254 D C -1.582 174.609 176.300 -0.182 0.000 1.264 254 D CA -0.505 53.379 54.000 -0.194 0.000 0.788 254 D CB 1.379 42.093 40.800 -0.144 0.000 1.324 254 D HN -0.243 nan 8.370 nan 0.000 0.424 255 V N 0.382 120.179 119.914 -0.196 0.000 3.322 255 V HA 0.029 4.148 4.120 -0.002 0.000 0.477 255 V C -0.504 175.407 176.094 -0.305 0.000 0.682 255 V CA 0.509 62.695 62.300 -0.189 0.000 2.020 255 V CB -1.047 30.760 31.823 -0.026 0.000 2.473 255 V HN 0.648 nan 8.190 nan 0.000 0.500 256 S N 2.410 117.758 115.700 -0.587 0.000 2.740 256 S HA 0.941 5.410 4.470 -0.002 0.000 0.300 256 S C -0.540 173.830 174.600 -0.383 0.000 1.147 256 S CA -0.229 57.587 58.200 -0.639 0.000 0.871 256 S CB 2.556 65.070 63.200 -1.144 0.000 1.173 256 S HN 1.691 nan 8.310 nan 0.000 0.510 257 V N 1.177 120.977 119.914 -0.190 0.000 2.851 257 V HA 0.637 4.756 4.120 -0.002 0.000 0.307 257 V C -1.477 174.588 176.094 -0.048 0.000 1.129 257 V CA -0.454 61.697 62.300 -0.248 0.000 0.932 257 V CB 1.919 33.160 31.823 -0.971 0.000 1.024 257 V HN 0.660 nan 8.190 nan 0.000 0.426 258 V N 4.805 124.689 119.914 -0.050 0.000 2.472 258 V HA 0.524 4.643 4.120 -0.002 0.000 0.290 258 V C -0.605 175.432 176.094 -0.095 0.000 1.037 258 V CA -0.223 62.050 62.300 -0.045 0.000 0.908 258 V CB 1.847 33.618 31.823 -0.086 0.000 0.985 258 V HN 0.979 nan 8.190 nan 0.000 0.454 259 D N 4.294 124.666 120.400 -0.047 0.000 2.438 259 D HA 0.348 4.987 4.640 -0.002 0.000 0.257 259 D C -0.913 175.389 176.300 0.003 0.000 1.148 259 D CA -0.344 53.635 54.000 -0.035 0.000 0.902 259 D CB 1.199 41.979 40.800 -0.033 0.000 1.062 259 D HN 0.344 nan 8.370 nan 0.000 0.518 260 L N 3.114 124.346 121.223 0.015 0.000 2.275 260 L HA 0.599 4.938 4.340 -0.002 0.000 0.288 260 L C -0.664 176.258 176.870 0.086 0.000 1.046 260 L CA 0.095 54.960 54.840 0.042 0.000 0.805 260 L CB 1.620 43.693 42.059 0.023 0.000 1.193 260 L HN 0.222 nan 8.230 nan 0.000 0.426 261 T N 6.588 121.166 114.554 0.039 0.000 2.792 261 T HA 0.680 5.029 4.350 -0.002 0.000 0.280 261 T C -0.840 173.829 174.700 -0.051 0.000 0.990 261 T CA -0.103 61.938 62.100 -0.098 0.000 0.960 261 T CB 0.580 69.318 68.868 -0.217 0.000 0.939 261 T HN 0.480 nan 8.240 nan 0.000 0.439 262 F N -0.172 119.593 119.950 -0.308 0.000 2.685 262 F HA 0.805 5.330 4.527 -0.002 0.000 0.315 262 F C -0.584 175.102 175.800 -0.190 0.000 1.126 262 F CA -1.295 56.584 58.000 -0.203 0.000 0.950 262 F CB 0.973 39.927 39.000 -0.076 0.000 1.360 262 F HN 0.444 nan 8.300 nan 0.000 0.469 263 T N 0.591 115.074 114.554 -0.119 0.000 2.779 263 T HA 0.825 5.173 4.350 -0.002 0.000 0.280 263 T C -0.159 174.641 174.700 0.166 0.000 0.987 263 T CA -0.276 61.753 62.100 -0.118 0.000 0.966 263 T CB 0.933 69.827 68.868 0.043 0.000 0.933 263 T HN 1.203 nan 8.240 nan 0.000 0.442 264 A N 2.638 125.556 122.820 0.164 0.000 2.406 264 A HA 0.670 4.989 4.320 -0.002 0.000 0.243 264 A C 1.622 179.360 177.584 0.257 0.000 1.082 264 A CA -0.202 52.081 52.037 0.411 0.000 0.786 264 A CB -0.355 18.918 19.000 0.455 0.000 1.029 264 A HN 1.486 nan 8.150 nan 0.000 0.495 265 A N 0.809 123.770 122.820 0.235 0.000 2.235 265 A HA 0.304 4.622 4.320 -0.002 0.000 0.208 265 A C 1.009 178.666 177.584 0.122 0.000 1.172 265 A CA 1.031 53.156 52.037 0.146 0.000 0.786 265 A CB -0.368 18.698 19.000 0.111 0.000 0.804 265 A HN 0.939 nan 8.150 nan 0.000 0.479 266 R N -1.574 119.021 120.500 0.157 0.000 2.781 266 R HA 0.464 4.802 4.340 -0.002 0.000 0.268 266 R C -2.162 174.235 176.300 0.163 0.000 1.047 266 R CA -0.830 55.346 56.100 0.126 0.000 0.925 266 R CB 0.184 30.540 30.300 0.092 0.000 1.246 266 R HN -0.060 nan 8.270 nan 0.000 0.456 267 D N 1.186 121.665 120.400 0.131 0.000 2.312 267 D HA 0.363 5.002 4.640 -0.002 0.000 0.252 267 D C -0.246 176.168 176.300 0.190 0.000 1.150 267 D CA 0.660 54.749 54.000 0.149 0.000 0.870 267 D CB 1.622 42.481 40.800 0.098 0.000 1.153 267 D HN 0.666 nan 8.370 nan 0.000 0.457 268 T N -1.482 113.229 114.554 0.261 0.000 2.589 268 T HA 0.769 5.118 4.350 -0.002 0.000 0.261 268 T C -0.640 174.202 174.700 0.236 0.000 0.936 268 T CA -0.704 61.547 62.100 0.250 0.000 1.202 268 T CB 0.999 70.059 68.868 0.319 0.000 1.576 268 T HN 0.344 nan 8.240 nan 0.000 0.464 269 S N -1.015 114.727 115.700 0.070 0.000 2.547 269 S HA 0.540 5.009 4.470 -0.002 0.000 0.270 269 S C 0.294 174.683 174.600 -0.352 0.000 1.150 269 S CA -0.658 57.565 58.200 0.038 0.000 0.850 269 S CB 1.360 64.607 63.200 0.077 0.000 1.118 269 S HN 0.751 nan 8.310 nan 0.000 0.461 270 I N 1.570 121.971 120.570 -0.282 0.000 2.454 270 I HA -0.080 4.089 4.170 -0.002 0.000 0.254 270 I C 2.169 178.171 176.117 -0.193 0.000 1.156 270 I CA 1.753 62.832 61.300 -0.368 0.000 1.433 270 I CB -0.591 37.395 38.000 -0.024 0.000 1.082 270 I HN 0.804 nan 8.210 nan 0.000 0.432 271 Q N -0.101 119.647 119.800 -0.085 0.000 2.083 271 Q HA -0.185 4.154 4.340 -0.002 0.000 0.198 271 Q C 2.192 178.160 176.000 -0.054 0.000 0.969 271 Q CA 1.678 57.459 55.803 -0.036 0.000 0.838 271 Q CB -0.339 28.404 28.738 0.009 0.000 0.900 271 Q HN 0.598 nan 8.270 nan 0.000 0.436 272 E N 0.269 120.437 120.200 -0.053 0.000 2.204 272 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 272 E C 1.546 178.108 176.600 -0.063 0.000 0.989 272 E CA 0.753 57.170 56.400 0.028 0.000 0.824 272 E CB 0.047 29.838 29.700 0.152 0.000 0.756 272 E HN 0.367 nan 8.360 nan 0.000 0.477 273 I N 0.491 120.833 120.570 -0.380 0.000 2.333 273 I HA -0.152 4.016 4.170 -0.002 0.000 0.246 273 I C 2.162 178.037 176.117 -0.402 0.000 1.106 273 I CA 1.091 61.980 61.300 -0.685 0.000 1.411 273 I CB -0.261 37.255 38.000 -0.806 0.000 1.082 273 I HN 0.147 nan 8.210 nan 0.000 0.420 274 D N 1.469 121.725 120.400 -0.240 0.000 2.123 274 D HA -0.207 4.431 4.640 -0.002 0.000 0.196 274 D C 2.183 178.412 176.300 -0.118 0.000 0.992 274 D CA 1.674 55.613 54.000 -0.101 0.000 0.833 274 D CB 0.125 40.958 40.800 0.056 0.000 0.954 274 D HN 0.285 nan 8.370 nan 0.000 0.455 275 A N 0.265 123.036 122.820 -0.082 0.000 1.933 275 A HA 0.065 4.383 4.320 -0.002 0.000 0.218 275 A C 2.358 179.906 177.584 -0.061 0.000 1.175 275 A CA 2.067 54.070 52.037 -0.056 0.000 0.628 275 A CB -1.000 17.998 19.000 -0.003 0.000 0.814 275 A HN 0.350 nan 8.150 nan 0.000 0.444 276 A N -0.306 122.495 122.820 -0.032 0.000 1.898 276 A HA 0.040 4.359 4.320 -0.002 0.000 0.216 276 A C 2.140 179.675 177.584 -0.082 0.000 1.181 276 A CA 1.314 53.371 52.037 0.033 0.000 0.620 276 A CB -0.545 18.601 19.000 0.244 0.000 0.819 276 A HN 0.456 nan 8.150 nan 0.000 0.442 277 L N -0.655 120.424 121.223 -0.240 0.000 2.083 277 L HA -0.210 4.128 4.340 -0.002 0.000 0.209 277 L C 2.580 179.295 176.870 -0.258 0.000 1.083 277 L CA 1.664 56.303 54.840 -0.334 0.000 0.752 277 L CB -0.432 41.183 42.059 -0.741 0.000 0.899 277 L HN 0.371 nan 8.230 nan 0.000 0.433 278 K N -0.293 119.920 120.400 -0.312 0.000 2.025 278 K HA -0.198 4.121 4.320 -0.002 0.000 0.207 278 K C 2.260 178.748 176.600 -0.186 0.000 1.049 278 K CA 1.194 57.203 56.287 -0.462 0.000 0.933 278 K CB -0.173 31.977 32.500 -0.584 0.000 0.714 278 K HN 0.159 nan 8.250 nan 0.000 0.438 279 R N 0.858 121.293 120.500 -0.107 0.000 2.073 279 R HA -0.138 4.201 4.340 -0.002 0.000 0.234 279 R C 2.252 178.533 176.300 -0.031 0.000 1.134 279 R CA 1.533 57.621 56.100 -0.020 0.000 0.952 279 R CB -0.273 30.044 30.300 0.028 0.000 0.850 279 R HN 0.206 nan 8.270 nan 0.000 0.433 280 A N 0.361 123.118 122.820 -0.104 0.000 1.972 280 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 280 A C 2.155 179.540 177.584 -0.332 0.000 1.169 280 A CA 1.938 53.743 52.037 -0.386 0.000 0.635 280 A CB -0.635 18.072 19.000 -0.488 0.000 0.810 280 A HN 0.633 nan 8.150 nan 0.000 0.446 281 S N 0.215 115.834 115.700 -0.135 0.000 2.355 281 S HA -0.176 4.292 4.470 -0.002 0.000 0.222 281 S C 1.783 176.397 174.600 0.022 0.000 1.031 281 S CA 1.472 59.665 58.200 -0.012 0.000 0.993 281 S CB -0.429 62.879 63.200 0.181 0.000 0.859 281 S HN 0.611 nan 8.310 nan 0.000 0.453 282 K N 1.271 121.702 120.400 0.051 0.000 2.365 282 K HA 0.018 4.336 4.320 -0.002 0.000 0.199 282 K C 1.987 178.614 176.600 0.045 0.000 1.045 282 K CA 1.359 57.686 56.287 0.067 0.000 0.962 282 K CB -0.170 32.382 32.500 0.087 0.000 0.759 282 K HN 0.784 nan 8.250 nan 0.000 0.469 283 T N -1.821 112.745 114.554 0.019 0.000 2.435 283 T HA -0.052 4.296 4.350 -0.002 0.000 0.177 283 T C 1.620 176.366 174.700 0.077 0.000 0.716 283 T CA -0.161 61.983 62.100 0.073 0.000 1.523 283 T CB -0.814 68.156 68.868 0.170 0.000 2.878 283 T HN 0.196 nan 8.240 nan 0.000 0.405 284 Y N 0.874 121.198 120.300 0.040 0.000 2.639 284 Y HA 0.408 4.957 4.550 -0.002 0.000 0.297 284 Y C 1.657 177.582 175.900 0.042 0.000 1.151 284 Y CA 0.184 58.309 58.100 0.041 0.000 1.335 284 Y CB -0.623 37.862 38.460 0.042 0.000 0.994 284 Y HN 0.095 nan 8.280 nan 0.000 0.548 285 M N 0.675 120.087 119.600 -0.314 0.000 2.347 285 M HA 0.185 4.664 4.480 -0.002 0.000 0.302 285 M C 0.139 176.377 176.300 -0.103 0.000 1.051 285 M CA -0.246 54.914 55.300 -0.233 0.000 0.988 285 M CB -0.060 32.313 32.600 -0.379 0.000 1.475 285 M HN 0.138 nan 8.290 nan 0.000 0.530 286 K N 0.946 121.314 120.400 -0.054 0.000 2.472 286 K HA 0.226 4.545 4.320 -0.002 0.000 0.280 286 K C 1.177 177.779 176.600 0.002 0.000 1.028 286 K CA 1.435 57.719 56.287 -0.005 0.000 1.045 286 K CB 0.302 32.813 32.500 0.019 0.000 0.902 286 K HN 0.498 nan 8.250 nan 0.000 0.478 287 G N 3.806 112.613 108.800 0.011 0.000 2.241 287 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.244 287 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.244 287 G C 0.571 175.469 174.900 -0.003 0.000 0.998 287 G CA 0.213 45.319 45.100 0.010 0.000 0.621 287 G HN 0.555 nan 8.290 nan 0.000 0.519 288 I N -0.621 119.938 120.570 -0.017 0.000 3.565 288 I HA 0.439 4.608 4.170 -0.002 0.000 0.287 288 I C 0.738 176.850 176.117 -0.007 0.000 1.193 288 I CA 0.465 61.747 61.300 -0.031 0.000 1.402 288 I CB -0.193 37.768 38.000 -0.065 0.000 1.284 288 I HN 0.247 nan 8.210 nan 0.000 0.454 289 L N 1.356 122.575 121.223 -0.007 0.000 2.325 289 L HA 0.786 5.125 4.340 -0.002 0.000 0.281 289 L C -0.147 176.774 176.870 0.085 0.000 1.004 289 L CA -0.019 54.837 54.840 0.027 0.000 0.823 289 L CB 1.370 43.412 42.059 -0.027 0.000 1.236 289 L HN 0.089 nan 8.230 nan 0.000 0.415 290 G N 3.045 111.936 108.800 0.152 0.000 3.016 290 G HA2 0.676 4.635 3.960 -0.002 0.000 0.270 290 G HA3 0.676 4.635 3.960 -0.002 0.000 0.270 290 G C -1.822 173.288 174.900 0.349 0.000 1.352 290 G CA -0.252 44.968 45.100 0.199 0.000 1.060 290 G HN 0.840 nan 8.290 nan 0.000 0.538 291 Y N -2.481 117.914 120.300 0.159 0.000 2.662 291 Y HA 0.737 5.286 4.550 -0.002 0.000 0.334 291 Y C -0.810 175.163 175.900 0.121 0.000 1.185 291 Y CA -0.891 57.325 58.100 0.192 0.000 1.074 291 Y CB 1.391 40.014 38.460 0.272 0.000 1.330 291 Y HN 0.835 nan 8.280 nan 0.000 0.458 292 T N 0.640 115.221 114.554 0.044 0.000 2.887 292 T HA 0.543 4.892 4.350 -0.002 0.000 0.292 292 T C -1.301 173.436 174.700 0.061 0.000 1.087 292 T CA -0.011 62.031 62.100 -0.097 0.000 1.009 292 T CB 1.411 70.271 68.868 -0.013 0.000 1.203 292 T HN 0.974 nan 8.240 nan 0.000 0.518 293 D N 0.247 120.654 120.400 0.012 0.000 2.672 293 D HA 0.230 4.869 4.640 -0.002 0.000 0.287 293 D C -0.019 176.290 176.300 0.015 0.000 1.559 293 D CA -0.327 53.711 54.000 0.063 0.000 0.796 293 D CB 0.024 40.906 40.800 0.137 0.000 1.181 293 D HN 0.618 nan 8.370 nan 0.000 0.458 294 E N 0.302 120.489 120.200 -0.021 0.000 2.264 294 E HA 0.288 4.637 4.350 -0.002 0.000 0.260 294 E C -0.271 176.314 176.600 -0.026 0.000 0.961 294 E CA -0.884 55.491 56.400 -0.041 0.000 0.834 294 E CB 1.267 30.912 29.700 -0.092 0.000 1.230 294 E HN -0.074 nan 8.360 nan 0.000 0.412 295 E N 1.812 121.994 120.200 -0.030 0.000 1.999 295 E HA 0.114 4.463 4.350 -0.002 0.000 0.296 295 E C -0.348 176.224 176.600 -0.045 0.000 1.187 295 E CA 0.168 56.561 56.400 -0.012 0.000 1.229 295 E CB -0.609 29.085 29.700 -0.011 0.000 1.131 295 E HN 0.290 nan 8.360 nan 0.000 0.478 296 L N 0.872 122.061 121.223 -0.057 0.000 2.399 296 L HA 0.478 4.816 4.340 -0.002 0.000 0.265 296 L C 0.556 177.362 176.870 -0.106 0.000 1.089 296 L CA -1.041 53.697 54.840 -0.168 0.000 0.802 296 L CB 1.165 43.005 42.059 -0.365 0.000 1.180 296 L HN 0.039 nan 8.230 nan 0.000 0.454 297 V N -2.361 117.428 119.914 -0.209 0.000 3.102 297 V HA 0.385 4.504 4.120 -0.002 0.000 0.312 297 V C 0.865 176.774 176.094 -0.308 0.000 1.135 297 V CA -0.081 62.128 62.300 -0.152 0.000 1.022 297 V CB 1.429 33.233 31.823 -0.032 0.000 1.056 297 V HN 0.916 nan 8.190 nan 0.000 0.436 298 S N 1.844 117.416 115.700 -0.212 0.000 2.406 298 S HA -0.342 4.126 4.470 -0.002 0.000 0.242 298 S C 1.950 176.519 174.600 -0.052 0.000 1.079 298 S CA 2.681 60.840 58.200 -0.067 0.000 1.133 298 S CB -1.342 61.956 63.200 0.163 0.000 1.005 298 S HN 2.110 nan 8.310 nan 0.000 0.443 299 A N 2.185 124.949 122.820 -0.094 0.000 2.024 299 A HA -0.140 4.179 4.320 -0.002 0.000 0.220 299 A C 1.848 179.311 177.584 -0.202 0.000 1.164 299 A CA 1.740 53.702 52.037 -0.126 0.000 0.643 299 A CB -0.857 18.074 19.000 -0.116 0.000 0.806 299 A HN 0.644 nan 8.150 nan 0.000 0.451 300 D N -1.183 119.024 120.400 -0.322 0.000 2.348 300 D HA -0.035 4.603 4.640 -0.002 0.000 0.216 300 D C 0.623 176.496 176.300 -0.711 0.000 0.970 300 D CA 0.776 54.456 54.000 -0.533 0.000 0.889 300 D CB -0.231 40.153 40.800 -0.694 0.000 0.912 300 D HN 0.588 nan 8.370 nan 0.000 0.524 301 F N 0.378 120.146 119.950 -0.303 0.000 2.695 301 F HA 0.262 4.788 4.527 -0.002 0.000 0.303 301 F C 1.080 176.787 175.800 -0.155 0.000 1.091 301 F CA -0.445 57.423 58.000 -0.220 0.000 1.300 301 F CB 0.095 38.970 39.000 -0.209 0.000 1.071 301 F HN -0.237 nan 8.300 nan 0.000 0.578 302 I N 2.486 123.010 120.570 -0.078 0.000 2.664 302 I HA -0.091 4.078 4.170 -0.002 0.000 0.284 302 I C 0.118 176.106 176.117 -0.216 0.000 1.154 302 I CA 0.462 61.688 61.300 -0.123 0.000 1.402 302 I CB -0.126 37.765 38.000 -0.181 0.000 1.395 302 I HN 0.358 nan 8.210 nan 0.000 0.545 303 N N 3.045 121.557 118.700 -0.313 0.000 2.994 303 N HA -0.160 4.579 4.740 -0.002 0.000 0.246 303 N C -0.271 175.076 175.510 -0.272 0.000 1.061 303 N CA 0.544 53.134 53.050 -0.766 0.000 0.845 303 N CB -1.041 37.034 38.487 -0.687 0.000 1.119 303 N HN 0.679 nan 8.380 nan 0.000 0.551 304 D N 1.359 121.761 120.400 0.003 0.000 2.280 304 D HA 0.153 4.792 4.640 -0.002 0.000 0.243 304 D C 0.882 177.320 176.300 0.231 0.000 1.129 304 D CA -0.240 53.826 54.000 0.111 0.000 0.848 304 D CB 0.330 41.222 40.800 0.152 0.000 1.107 304 D HN 0.353 nan 8.370 nan 0.000 0.471 305 N N 2.867 121.643 118.700 0.127 0.000 2.370 305 N HA 0.001 4.740 4.740 -0.002 0.000 0.198 305 N C 0.116 175.613 175.510 -0.022 0.000 1.156 305 N CA -0.467 52.523 53.050 -0.100 0.000 0.839 305 N CB 0.540 38.658 38.487 -0.616 0.000 0.989 305 N HN 0.009 nan 8.380 nan 0.000 0.468 306 R N 0.452 120.993 120.500 0.068 0.000 2.615 306 R HA 0.222 4.561 4.340 -0.002 0.000 0.270 306 R C 1.068 177.423 176.300 0.093 0.000 1.081 306 R CA -0.153 55.990 56.100 0.072 0.000 1.154 306 R CB 0.739 31.101 30.300 0.102 0.000 1.063 306 R HN -0.008 nan 8.270 nan 0.000 0.519 307 S N -0.668 115.067 115.700 0.057 0.000 2.470 307 S HA 0.028 4.497 4.470 -0.002 0.000 0.225 307 S C 0.203 174.840 174.600 0.061 0.000 1.006 307 S CA 0.547 58.779 58.200 0.055 0.000 0.934 307 S CB 0.193 63.388 63.200 -0.008 0.000 0.778 307 S HN 0.508 nan 8.310 nan 0.000 0.517 308 S N 0.372 116.119 115.700 0.078 0.000 2.605 308 S HA 0.516 4.985 4.470 -0.002 0.000 0.279 308 S C -1.869 172.825 174.600 0.157 0.000 1.166 308 S CA -0.685 57.565 58.200 0.084 0.000 0.975 308 S CB 0.332 63.532 63.200 -0.000 0.000 1.111 308 S HN 0.070 nan 8.310 nan 0.000 0.465 309 I N 5.696 126.396 120.570 0.218 0.000 2.359 309 I HA 0.327 4.495 4.170 -0.002 0.000 0.284 309 I C -0.317 176.005 176.117 0.341 0.000 1.018 309 I CA -0.534 60.942 61.300 0.294 0.000 1.173 309 I CB 0.685 38.917 38.000 0.387 0.000 1.326 309 I HN 0.681 nan 8.210 nan 0.000 0.462 310 Y N 5.813 126.247 120.300 0.223 0.000 2.632 310 Y HA 0.083 4.631 4.550 -0.002 0.000 0.329 310 Y C 0.414 176.489 175.900 0.292 0.000 1.174 310 Y CA -0.147 58.072 58.100 0.199 0.000 1.469 310 Y CB 0.332 38.877 38.460 0.142 0.000 1.242 310 Y HN 0.550 nan 8.280 nan 0.000 0.540 311 D N 4.679 124.950 120.400 -0.215 0.000 2.479 311 D HA 0.046 4.685 4.640 -0.002 0.000 0.218 311 D C 0.904 176.846 176.300 -0.596 0.000 1.131 311 D CA 0.255 54.166 54.000 -0.147 0.000 0.916 311 D CB 1.121 42.037 40.800 0.193 0.000 1.022 311 D HN 0.787 nan 8.370 nan 0.000 0.515 312 S N 3.735 119.034 115.700 -0.668 0.000 2.359 312 S HA -0.167 4.301 4.470 -0.002 0.000 0.224 312 S C 1.675 176.189 174.600 -0.144 0.000 1.035 312 S CA 1.208 59.107 58.200 -0.502 0.000 1.018 312 S CB 0.168 63.310 63.200 -0.097 0.000 0.876 312 S HN 0.465 nan 8.310 nan 0.000 0.448 313 K N 0.702 121.073 120.400 -0.050 0.000 2.025 313 K HA 0.058 4.377 4.320 -0.002 0.000 0.207 313 K C 2.473 179.085 176.600 0.021 0.000 1.049 313 K CA 1.074 57.367 56.287 0.010 0.000 0.933 313 K CB -0.467 32.052 32.500 0.033 0.000 0.714 313 K HN 0.420 nan 8.250 nan 0.000 0.438 314 A N 1.134 123.972 122.820 0.030 0.000 1.978 314 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 314 A C 2.180 179.782 177.584 0.031 0.000 1.170 314 A CA 2.099 54.163 52.037 0.044 0.000 0.636 314 A CB -0.823 18.218 19.000 0.069 0.000 0.810 314 A HN 0.274 nan 8.150 nan 0.000 0.448 315 T N 0.032 114.595 114.554 0.015 0.000 2.770 315 T HA 0.038 4.386 4.350 -0.002 0.000 0.258 315 T C 1.789 176.540 174.700 0.085 0.000 1.039 315 T CA 1.215 63.358 62.100 0.072 0.000 1.143 315 T CB -0.331 68.631 68.868 0.157 0.000 0.866 315 T HN 0.345 nan 8.240 nan 0.000 0.428 316 L N 0.987 122.252 121.223 0.071 0.000 2.191 316 L HA -0.082 4.256 4.340 -0.002 0.000 0.212 316 L C 2.592 179.500 176.870 0.063 0.000 1.103 316 L CA 1.210 56.093 54.840 0.071 0.000 0.769 316 L CB -0.492 41.603 42.059 0.061 0.000 0.908 316 L HN 0.346 nan 8.230 nan 0.000 0.438 317 Q N -0.733 119.100 119.800 0.054 0.000 2.424 317 Q HA 0.028 4.367 4.340 -0.002 0.000 0.204 317 Q C 0.719 176.749 176.000 0.051 0.000 0.933 317 Q CA 0.381 56.213 55.803 0.048 0.000 0.929 317 Q CB 0.296 29.058 28.738 0.041 0.000 1.037 317 Q HN 0.461 nan 8.270 nan 0.000 0.511 318 N N 0.484 119.219 118.700 0.058 0.000 2.282 318 N HA 0.142 4.881 4.740 -0.002 0.000 0.240 318 N C -0.636 174.919 175.510 0.075 0.000 1.182 318 N CA 0.055 53.140 53.050 0.058 0.000 0.874 318 N CB 0.608 39.123 38.487 0.046 0.000 1.126 318 N HN 0.158 nan 8.380 nan 0.000 0.516 319 N N 0.503 119.260 118.700 0.095 0.000 2.459 319 N HA 0.380 5.119 4.740 -0.002 0.000 0.288 319 N C -0.259 175.311 175.510 0.099 0.000 1.186 319 N CA -0.493 52.633 53.050 0.127 0.000 0.917 319 N CB 2.066 40.678 38.487 0.209 0.000 1.219 319 N HN -0.034 nan 8.380 nan 0.000 0.525 320 L N 2.723 123.995 121.223 0.081 0.000 2.410 320 L HA 0.195 4.534 4.340 -0.002 0.000 0.273 320 L C -1.671 175.234 176.870 0.057 0.000 1.152 320 L CA -1.208 53.656 54.840 0.040 0.000 0.855 320 L CB 0.351 42.404 42.059 -0.010 0.000 1.129 320 L HN 0.298 nan 8.230 nan 0.000 0.463 321 P HA 0.062 nan 4.420 nan 0.000 0.271 321 P C -0.511 176.816 177.300 0.045 0.000 1.216 321 P CA -0.288 62.844 63.100 0.054 0.000 0.776 321 P CB 0.801 32.523 31.700 0.037 0.000 0.881 322 K N -1.615 118.825 120.400 0.066 0.000 3.407 322 K HA -0.216 4.103 4.320 -0.002 0.000 0.312 322 K C 0.455 177.086 176.600 0.051 0.000 1.302 322 K CA 1.002 57.324 56.287 0.058 0.000 0.931 322 K CB -1.422 31.097 32.500 0.031 0.000 1.257 322 K HN 0.510 nan 8.250 nan 0.000 0.454 323 E N 1.211 121.442 120.200 0.052 0.000 2.373 323 E HA 0.197 4.546 4.350 -0.002 0.000 0.263 323 E C 0.419 177.047 176.600 0.048 0.000 1.073 323 E CA 0.001 56.365 56.400 -0.061 0.000 0.894 323 E CB 0.702 30.257 29.700 -0.242 0.000 1.008 323 E HN 0.225 nan 8.360 nan 0.000 0.420 324 R N 2.281 122.747 120.500 -0.056 0.000 2.538 324 R HA 0.310 4.649 4.340 -0.002 0.000 0.372 324 R C 0.689 177.064 176.300 0.124 0.000 0.950 324 R CA -0.251 55.958 56.100 0.183 0.000 1.168 324 R CB 0.715 31.098 30.300 0.137 0.000 1.542 324 R HN 0.291 nan 8.270 nan 0.000 0.536 325 R N -0.729 119.592 120.500 -0.298 0.000 3.350 325 R HA 0.194 4.533 4.340 -0.002 0.000 0.148 325 R C -0.305 175.679 176.300 -0.527 0.000 0.732 325 R CA 0.171 56.153 56.100 -0.198 0.000 1.152 325 R CB -0.058 30.202 30.300 -0.066 0.000 1.613 325 R HN -0.071 nan 8.270 nan 0.000 0.529 326 F N 2.244 121.710 119.950 -0.807 0.000 2.438 326 F HA 0.384 4.909 4.527 -0.002 0.000 0.360 326 F C -0.744 174.452 175.800 -1.008 0.000 1.118 326 F CA -0.126 57.459 58.000 -0.693 0.000 1.164 326 F CB 0.154 38.902 39.000 -0.420 0.000 1.131 326 F HN -0.173 nan 8.300 nan 0.000 0.527 327 F N 4.214 123.731 119.950 -0.722 0.000 2.613 327 F HA 0.441 4.967 4.527 -0.002 0.000 0.314 327 F C -0.539 175.020 175.800 -0.403 0.000 1.075 327 F CA -1.240 56.449 58.000 -0.519 0.000 0.945 327 F CB 1.891 40.544 39.000 -0.579 0.000 1.310 327 F HN 0.153 nan 8.300 nan 0.000 0.467 328 K N 2.859 123.311 120.400 0.087 0.000 2.323 328 K HA 0.717 5.036 4.320 -0.002 0.000 0.259 328 K C -1.673 175.016 176.600 0.148 0.000 0.947 328 K CA -0.287 56.047 56.287 0.079 0.000 0.819 328 K CB 1.121 33.653 32.500 0.054 0.000 1.109 328 K HN 0.695 nan 8.250 nan 0.000 0.429 329 I N 4.354 125.018 120.570 0.157 0.000 2.406 329 I HA 0.274 4.443 4.170 -0.002 0.000 0.290 329 I C -0.717 175.464 176.117 0.107 0.000 0.999 329 I CA -1.232 60.168 61.300 0.167 0.000 1.124 329 I CB 2.119 40.196 38.000 0.128 0.000 1.289 329 I HN 0.272 nan 8.210 nan 0.000 0.441 330 V N 4.813 124.800 119.914 0.122 0.000 2.398 330 V HA 0.521 4.639 4.120 -0.002 0.000 0.286 330 V C -0.136 175.965 176.094 0.011 0.000 1.026 330 V CA -0.298 61.990 62.300 -0.020 0.000 0.868 330 V CB 1.644 33.410 31.823 -0.095 0.000 0.982 330 V HN 0.769 nan 8.190 nan 0.000 0.443 331 S N 3.787 119.427 115.700 -0.101 0.000 2.546 331 S HA 0.669 5.138 4.470 -0.002 0.000 0.272 331 S C -1.398 173.128 174.600 -0.123 0.000 1.140 331 S CA -0.599 57.595 58.200 -0.011 0.000 0.920 331 S CB 0.866 64.115 63.200 0.082 0.000 1.083 331 S HN 0.534 nan 8.310 nan 0.000 0.476 332 W N 3.090 124.292 121.300 -0.163 0.000 2.353 332 W HA 0.725 5.383 4.660 -0.003 0.000 0.377 332 W C -0.557 175.993 176.519 0.051 0.000 1.375 332 W CA -0.140 57.036 57.345 -0.280 0.000 1.503 332 W CB 0.516 29.247 29.460 -1.216 0.000 1.345 332 W HN 0.677 nan 8.180 nan 0.000 0.683 333 Y N -1.345 118.977 120.300 0.037 0.000 2.380 333 Y HA 0.164 4.713 4.550 -0.002 0.000 0.320 333 Y C -1.374 174.579 175.900 0.089 0.000 1.272 333 Y CA -2.139 56.002 58.100 0.069 0.000 1.165 333 Y CB -0.106 38.383 38.460 0.048 0.000 1.319 333 Y HN 0.374 nan 8.280 nan 0.000 0.443 334 D N 4.564 125.067 120.400 0.171 0.000 2.402 334 D HA 0.052 4.691 4.640 -0.002 0.000 0.235 334 D C 0.802 177.184 176.300 0.136 0.000 1.226 334 D CA 0.345 54.415 54.000 0.116 0.000 0.918 334 D CB 0.504 41.453 40.800 0.248 0.000 1.043 334 D HN 0.798 nan 8.370 nan 0.000 0.506 335 N N 3.732 122.376 118.700 -0.093 0.000 2.132 335 N HA -0.252 4.487 4.740 -0.002 0.000 0.191 335 N C 0.865 176.478 175.510 0.172 0.000 1.015 335 N CA 1.309 54.381 53.050 0.037 0.000 0.864 335 N CB -0.086 38.286 38.487 -0.192 0.000 1.006 335 N HN 0.572 nan 8.380 nan 0.000 0.430 336 E N -0.280 120.036 120.200 0.193 0.000 2.042 336 E HA -0.045 4.303 4.350 -0.002 0.000 0.189 336 E C 1.819 178.588 176.600 0.282 0.000 0.974 336 E CA 0.331 56.877 56.400 0.242 0.000 0.806 336 E CB -0.282 29.612 29.700 0.324 0.000 0.769 336 E HN 0.405 nan 8.360 nan 0.000 0.451 337 W N 1.576 122.913 121.300 0.062 0.000 2.379 337 W HA -0.083 4.575 4.660 -0.002 0.000 0.307 337 W C 2.187 178.720 176.519 0.023 0.000 1.200 337 W CA 1.639 58.980 57.345 -0.007 0.000 1.297 337 W CB -0.176 29.258 29.460 -0.043 0.000 1.140 337 W HN 0.124 nan 8.180 nan 0.000 0.507 338 G N -0.628 108.308 108.800 0.227 0.000 2.433 338 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.216 338 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.216 338 G C 1.255 176.214 174.900 0.099 0.000 1.186 338 G CA 1.170 46.341 45.100 0.118 0.000 0.779 338 G HN 0.363 nan 8.290 nan 0.000 0.543 339 Y N 1.946 122.284 120.300 0.063 0.000 2.151 339 Y HA -0.189 4.360 4.550 -0.002 0.000 0.284 339 Y C 3.172 179.060 175.900 -0.020 0.000 1.166 339 Y CA 1.932 60.050 58.100 0.030 0.000 1.163 339 Y CB -0.203 38.295 38.460 0.063 0.000 0.974 339 Y HN 0.229 nan 8.280 nan 0.000 0.511 340 S N -0.657 115.101 115.700 0.098 0.000 2.359 340 S HA -0.251 4.218 4.470 -0.002 0.000 0.224 340 S C 1.787 176.292 174.600 -0.158 0.000 1.035 340 S CA 1.594 59.763 58.200 -0.051 0.000 1.018 340 S CB -0.608 62.511 63.200 -0.136 0.000 0.876 340 S HN 0.649 nan 8.310 nan 0.000 0.448 341 H N 0.399 119.267 119.070 -0.337 0.000 2.387 341 H HA 0.042 4.597 4.556 -0.002 0.000 0.299 341 H C 2.324 177.494 175.328 -0.264 0.000 1.090 341 H CA 0.852 56.715 56.048 -0.309 0.000 1.332 341 H CB 0.121 29.715 29.762 -0.280 0.000 1.386 341 H HN 0.128 nan 8.280 nan 0.000 0.516 342 R N 0.657 121.063 120.500 -0.157 0.000 2.096 342 R HA -0.081 4.258 4.340 -0.002 0.000 0.235 342 R C 2.432 178.536 176.300 -0.327 0.000 1.127 342 R CA 0.485 56.432 56.100 -0.254 0.000 0.968 342 R CB -0.899 29.215 30.300 -0.310 0.000 0.861 342 R HN 0.194 nan 8.270 nan 0.000 0.440 343 V N 0.611 120.295 119.914 -0.382 0.000 2.407 343 V HA -0.190 3.929 4.120 -0.002 0.000 0.248 343 V C 2.509 178.451 176.094 -0.254 0.000 1.055 343 V CA 1.513 63.612 62.300 -0.336 0.000 1.049 343 V CB -0.465 31.197 31.823 -0.269 0.000 0.662 343 V HN 0.014 nan 8.190 nan 0.000 0.455 344 V N -0.195 119.574 119.914 -0.242 0.000 2.323 344 V HA -0.188 3.930 4.120 -0.002 0.000 0.244 344 V C 2.277 178.247 176.094 -0.207 0.000 1.041 344 V CA 1.928 64.095 62.300 -0.222 0.000 1.025 344 V CB -0.655 31.010 31.823 -0.263 0.000 0.656 344 V HN 0.529 nan 8.190 nan 0.000 0.451 345 D N -0.001 120.274 120.400 -0.208 0.000 2.190 345 D HA -0.176 4.463 4.640 -0.002 0.000 0.200 345 D C 1.958 178.133 176.300 -0.208 0.000 0.992 345 D CA 1.323 55.209 54.000 -0.190 0.000 0.854 345 D CB 0.001 40.682 40.800 -0.198 0.000 0.936 345 D HN 0.329 nan 8.370 nan 0.000 0.462 346 L N 0.553 121.629 121.223 -0.246 0.000 2.034 346 L HA -0.096 4.242 4.340 -0.002 0.000 0.203 346 L C 2.365 179.079 176.870 -0.260 0.000 1.074 346 L CA 1.151 55.838 54.840 -0.254 0.000 0.748 346 L CB -0.645 41.245 42.059 -0.282 0.000 0.905 346 L HN -0.179 nan 8.230 nan 0.000 0.439 347 V N 0.417 120.157 119.914 -0.291 0.000 2.439 347 V HA -0.336 3.783 4.120 -0.002 0.000 0.253 347 V C 2.762 178.658 176.094 -0.330 0.000 1.074 347 V CA 2.098 64.172 62.300 -0.377 0.000 1.076 347 V CB -0.830 30.820 31.823 -0.289 0.000 0.664 347 V HN 0.460 nan 8.190 nan 0.000 0.461 348 R N -1.083 119.302 120.500 -0.191 0.000 2.115 348 R HA -0.117 4.221 4.340 -0.002 0.000 0.226 348 R C 2.284 178.529 176.300 -0.090 0.000 1.100 348 R CA 1.421 57.456 56.100 -0.108 0.000 0.980 348 R CB -0.393 29.861 30.300 -0.077 0.000 0.875 348 R HN 0.669 nan 8.270 nan 0.000 0.445 349 H N 0.870 119.822 119.070 -0.197 0.000 2.363 349 H HA 0.048 4.603 4.556 -0.002 0.000 0.301 349 H C 1.772 176.989 175.328 -0.185 0.000 1.074 349 H CA 1.489 57.442 56.048 -0.160 0.000 1.354 349 H CB -0.003 29.664 29.762 -0.158 0.000 1.397 349 H HN -0.033 nan 8.280 nan 0.000 0.516 350 M N -0.329 119.062 119.600 -0.348 0.000 2.706 350 M HA -0.006 4.473 4.480 -0.002 0.000 0.251 350 M C 1.691 177.883 176.300 -0.180 0.000 1.070 350 M CA 0.958 55.957 55.300 -0.502 0.000 1.073 350 M CB 0.280 32.398 32.600 -0.803 0.000 1.449 350 M HN 0.518 nan 8.290 nan 0.000 0.531 351 A N -0.681 122.070 122.820 -0.114 0.000 2.026 351 A HA 0.040 4.358 4.320 -0.002 0.000 0.201 351 A C 2.100 179.701 177.584 0.028 0.000 1.318 351 A CA 0.629 52.728 52.037 0.104 0.000 0.857 351 A CB -0.289 18.834 19.000 0.205 0.000 0.939 351 A HN 0.447 nan 8.150 nan 0.000 0.476 352 S N -0.138 115.524 115.700 -0.064 0.000 2.453 352 S HA -0.001 4.468 4.470 -0.002 0.000 0.231 352 S C 1.081 175.626 174.600 -0.091 0.000 1.005 352 S CA 0.850 59.009 58.200 -0.068 0.000 0.949 352 S CB -0.110 63.043 63.200 -0.078 0.000 0.774 352 S HN 0.227 nan 8.310 nan 0.000 0.510 353 K N 1.079 121.394 120.400 -0.142 0.000 2.684 353 K HA 0.323 4.642 4.320 -0.002 0.000 0.215 353 K C -0.563 176.034 176.600 -0.004 0.000 1.073 353 K CA 0.201 56.431 56.287 -0.094 0.000 1.197 353 K CB 0.387 32.806 32.500 -0.135 0.000 0.955 353 K HN 0.443 nan 8.250 nan 0.000 0.473 354 D N -0.980 119.430 120.400 0.017 0.000 2.618 354 D HA 0.050 4.689 4.640 -0.002 0.000 0.278 354 D C 1.407 177.719 176.300 0.020 0.000 1.203 354 D CA -0.058 53.965 54.000 0.040 0.000 1.073 354 D CB 0.363 41.227 40.800 0.107 0.000 1.632 354 D HN -0.110 nan 8.370 nan 0.000 0.473 355 R N 0.461 120.973 120.500 0.021 0.000 2.240 355 R HA 0.284 4.623 4.340 -0.002 0.000 0.203 355 R C 1.017 177.319 176.300 0.004 0.000 1.011 355 R CA 0.480 56.586 56.100 0.011 0.000 1.007 355 R CB -0.186 30.122 30.300 0.013 0.000 0.911 355 R HN 0.049 nan 8.270 nan 0.000 0.468 356 S N -0.341 115.359 115.700 -0.000 0.000 2.540 356 S HA 0.290 4.759 4.470 -0.002 0.000 0.222 356 S C 1.224 175.822 174.600 -0.004 0.000 1.008 356 S CA 0.260 58.459 58.200 -0.001 0.000 0.939 356 S CB 1.055 64.255 63.200 -0.001 0.000 0.865 356 S HN 0.360 nan 8.310 nan 0.000 0.499 357 A N 1.052 123.867 122.820 -0.009 0.000 2.419 357 A HA 0.416 4.735 4.320 -0.002 0.000 0.233 357 A C 1.276 178.850 177.584 -0.016 0.000 1.217 357 A CA -0.115 51.913 52.037 -0.014 0.000 0.944 357 A CB 0.311 19.296 19.000 -0.025 0.000 1.025 357 A HN 0.276 nan 8.150 nan 0.000 0.524 358 R N -1.298 119.195 120.500 -0.011 0.000 2.478 358 R HA 0.456 4.795 4.340 -0.002 0.000 0.377 358 R C -0.940 175.357 176.300 -0.005 0.000 0.853 358 R CA 0.107 56.200 56.100 -0.011 0.000 1.113 358 R CB 0.482 30.774 30.300 -0.014 0.000 1.725 358 R HN 0.306 nan 8.270 nan 0.000 0.524 359 L N 0.000 121.221 121.223 -0.003 0.000 2.949 359 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 359 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 359 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502