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 1bih_1_B DATA FIRST_RESID 5 DATA SEQUENCE KYPVLKDQPA EVLFRENNPT VLECIIEGND QGVKYSWKKD GKSYNWQEHN DATA SEQUENCE AALRKDEGSL VFLRPQASDE GHYQCFAETP AGVASSRVIS FRKTYLIASP DATA SEQUENCE AKTHEKTPIE GRPFQLDCVL PNAYPKPLIT WKKRLSGADP NADVTDFDRR DATA SEQUENCE ITAGPDGNLY FTIVTKEDVS DIYKYVCTAK NAAVDEEVVL VEYEIKGVTK DATA SEQUENCE DNSGYKGEPV PQYVSKDMMA KAGDVTMIYc MYGSNPMGYP NYFKNGKDVN DATA SEQUENCE GNPEDRITRH NRTSGKRLLF KTTLPEDEGV YTcEVDNGVG KPQKHSLKLT DATA SEQUENCE VVSAPKYEQK PEKVIVVKQG QDVTIPCKVT GLPAPNVVWS HNAKPLSGGR DATA SEQUENCE ATVTDSGLVI KGVKNGDKGY YGCRATNEHG DKYFETLVQV N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.572 176.600 -0.046 0.000 0.988 5 K CA 0.000 56.303 56.287 0.027 0.000 0.838 5 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 6 Y N 1.720 122.044 120.300 0.041 0.000 2.602 6 Y HA 0.586 5.136 4.550 -0.000 0.000 0.330 6 Y C -1.874 174.072 175.900 0.076 0.000 1.114 6 Y CA -2.506 55.623 58.100 0.048 0.000 1.182 6 Y CB 0.818 39.300 38.460 0.037 0.000 1.305 6 Y HN 0.301 nan 8.280 nan 0.000 0.502 7 P HA 0.159 nan 4.420 nan 0.000 0.271 7 P C -1.025 176.444 177.300 0.283 0.000 1.233 7 P CA 0.280 63.513 63.100 0.222 0.000 0.764 7 P CB 0.972 32.789 31.700 0.196 0.000 0.825 8 V N 5.001 125.037 119.914 0.203 0.000 2.808 8 V HA 0.236 4.355 4.120 -0.000 0.000 0.308 8 V C 0.301 176.461 176.094 0.109 0.000 1.099 8 V CA -0.898 61.520 62.300 0.198 0.000 0.920 8 V CB 2.536 34.467 31.823 0.179 0.000 1.014 8 V HN 0.419 nan 8.190 nan 0.000 0.425 9 L N 3.608 124.868 121.223 0.062 0.000 2.397 9 L HA 0.383 4.723 4.340 -0.000 0.000 0.271 9 L C 0.543 177.444 176.870 0.051 0.000 1.148 9 L CA -0.105 54.755 54.840 0.033 0.000 0.825 9 L CB 1.039 43.086 42.059 -0.020 0.000 1.117 9 L HN 0.715 nan 8.230 nan 0.000 0.456 10 K N 2.338 122.764 120.400 0.043 0.000 2.185 10 K HA 0.107 4.427 4.320 -0.000 0.000 0.271 10 K C -0.345 176.281 176.600 0.043 0.000 1.013 10 K CA -0.732 55.584 56.287 0.047 0.000 0.943 10 K CB 0.888 33.410 32.500 0.038 0.000 0.998 10 K HN 0.411 nan 8.250 nan 0.000 0.468 11 D N 2.254 122.692 120.400 0.063 0.000 2.378 11 D HA 0.038 4.678 4.640 -0.000 0.000 0.238 11 D C -0.460 175.864 176.300 0.040 0.000 1.180 11 D CA 0.543 54.584 54.000 0.068 0.000 0.895 11 D CB 0.981 41.857 40.800 0.127 0.000 1.192 11 D HN 0.449 nan 8.370 nan 0.000 0.438 12 Q N 0.008 119.822 119.800 0.024 0.000 2.456 12 Q HA 0.470 4.810 4.340 -0.000 0.000 0.284 12 Q C -2.530 173.489 176.000 0.031 0.000 1.061 12 Q CA -1.528 54.290 55.803 0.025 0.000 0.799 12 Q CB 1.041 29.788 28.738 0.015 0.000 1.445 12 Q HN 0.160 nan 8.270 nan 0.000 0.411 13 P HA 0.099 nan 4.420 nan 0.000 0.272 13 P C -0.379 176.959 177.300 0.063 0.000 1.223 13 P CA -0.109 63.024 63.100 0.055 0.000 0.784 13 P CB 1.037 32.773 31.700 0.058 0.000 0.923 14 A N 1.776 124.637 122.820 0.068 0.000 1.969 14 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 14 A C 0.981 178.627 177.584 0.105 0.000 1.169 14 A CA 1.281 53.366 52.037 0.080 0.000 0.635 14 A CB -0.438 18.611 19.000 0.081 0.000 0.810 14 A HN 0.758 nan 8.150 nan 0.000 0.445 15 E N -1.155 119.108 120.200 0.104 0.000 2.343 15 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 15 E C -2.083 174.593 176.600 0.127 0.000 0.910 15 E CA -0.624 55.851 56.400 0.125 0.000 0.757 15 E CB 2.217 31.989 29.700 0.119 0.000 1.218 15 E HN -0.046 nan 8.360 nan 0.000 0.435 16 V N 5.102 125.127 119.914 0.185 0.000 2.443 16 V HA 0.359 4.479 4.120 -0.000 0.000 0.293 16 V C -0.133 176.070 176.094 0.182 0.000 1.021 16 V CA -0.693 61.733 62.300 0.210 0.000 0.848 16 V CB 1.025 33.034 31.823 0.310 0.000 0.998 16 V HN 0.583 nan 8.190 nan 0.000 0.424 17 L N 5.025 126.282 121.223 0.057 0.000 2.421 17 L HA 0.765 5.105 4.340 -0.000 0.000 0.263 17 L C -0.416 176.426 176.870 -0.046 0.000 1.122 17 L CA -0.441 54.347 54.840 -0.087 0.000 0.804 17 L CB 0.777 42.755 42.059 -0.135 0.000 1.150 17 L HN 0.692 nan 8.230 nan 0.000 0.457 18 F N -1.476 118.306 119.950 -0.280 0.000 2.591 18 F HA 0.688 5.215 4.527 -0.000 0.000 0.309 18 F C -0.750 174.952 175.800 -0.164 0.000 1.098 18 F CA -1.345 56.512 58.000 -0.237 0.000 0.937 18 F CB 1.316 40.062 39.000 -0.424 0.000 1.250 18 F HN 0.264 nan 8.300 nan 0.000 0.447 19 R N 2.097 122.658 120.500 0.101 0.000 2.221 19 R HA 0.240 4.580 4.340 -0.000 0.000 0.327 19 R C -0.417 175.992 176.300 0.182 0.000 1.033 19 R CA -0.805 55.322 56.100 0.045 0.000 0.887 19 R CB 1.272 31.592 30.300 0.032 0.000 1.057 19 R HN 0.864 nan 8.270 nan 0.000 0.455 20 E N 2.673 122.965 120.200 0.152 0.000 2.760 20 E HA -0.276 4.073 4.350 -0.000 0.000 0.268 20 E C -0.144 176.532 176.600 0.127 0.000 0.935 20 E CA 0.737 57.257 56.400 0.199 0.000 0.960 20 E CB 0.175 29.938 29.700 0.106 0.000 0.931 20 E HN 0.609 nan 8.360 nan 0.000 0.483 21 N N 1.332 120.095 118.700 0.105 0.000 2.961 21 N HA -0.280 4.459 4.740 -0.000 0.000 0.223 21 N C -0.868 174.679 175.510 0.060 0.000 0.866 21 N CA 1.412 54.500 53.050 0.063 0.000 1.030 21 N CB -1.296 37.221 38.487 0.050 0.000 1.037 21 N HN 0.675 nan 8.380 nan 0.000 0.608 22 N N 1.142 119.890 118.700 0.080 0.000 2.455 22 N HA 0.229 4.969 4.740 -0.000 0.000 0.280 22 N C -2.787 172.767 175.510 0.074 0.000 1.055 22 N CA -1.316 51.776 53.050 0.070 0.000 0.961 22 N CB 1.075 39.606 38.487 0.074 0.000 1.121 22 N HN -0.070 nan 8.380 nan 0.000 0.476 23 P HA 0.073 nan 4.420 nan 0.000 0.263 23 P C -1.132 176.212 177.300 0.073 0.000 1.195 23 P CA 0.363 63.498 63.100 0.058 0.000 0.762 23 P CB 0.615 32.334 31.700 0.032 0.000 0.799 24 T N 2.263 116.880 114.554 0.105 0.000 2.912 24 T HA 0.441 4.791 4.350 -0.000 0.000 0.299 24 T C -0.891 173.858 174.700 0.081 0.000 1.052 24 T CA -0.540 61.640 62.100 0.133 0.000 0.996 24 T CB 1.722 70.746 68.868 0.260 0.000 1.070 24 T HN 0.086 nan 8.240 nan 0.000 0.465 25 V N 3.126 123.050 119.914 0.017 0.000 2.628 25 V HA 0.661 4.781 4.120 -0.000 0.000 0.306 25 V C -1.287 174.732 176.094 -0.126 0.000 1.045 25 V CA -0.946 61.293 62.300 -0.102 0.000 0.905 25 V CB 1.612 33.371 31.823 -0.107 0.000 0.997 25 V HN 0.761 nan 8.190 nan 0.000 0.436 26 L N 5.644 126.692 121.223 -0.291 0.000 2.297 26 L HA 0.471 4.811 4.340 -0.000 0.000 0.277 26 L C 0.405 177.231 176.870 -0.074 0.000 1.040 26 L CA 0.184 54.869 54.840 -0.258 0.000 0.867 26 L CB 1.162 42.844 42.059 -0.629 0.000 1.244 26 L HN 0.692 nan 8.230 nan 0.000 0.433 27 E N 1.547 121.749 120.200 0.004 0.000 2.442 27 E HA 0.076 4.425 4.350 -0.000 0.000 0.260 27 E C -0.554 176.101 176.600 0.092 0.000 1.148 27 E CA 0.466 56.882 56.400 0.027 0.000 0.976 27 E CB 0.624 30.328 29.700 0.007 0.000 0.967 27 E HN 0.610 nan 8.360 nan 0.000 0.454 28 C N 3.562 122.866 119.300 0.007 0.000 2.706 28 C HA 0.284 4.744 4.460 -0.000 0.000 0.393 28 C C -1.466 173.460 174.990 -0.106 0.000 0.830 28 C CA -0.498 58.487 59.018 -0.054 0.000 1.151 28 C CB -1.240 26.449 27.740 -0.085 0.000 1.416 28 C HN 0.552 nan 8.230 nan 0.000 0.589 29 I N 4.183 124.727 120.570 -0.042 0.000 2.460 29 I HA 0.554 4.723 4.170 -0.000 0.000 0.298 29 I C 0.105 176.259 176.117 0.061 0.000 0.989 29 I CA -0.474 60.819 61.300 -0.012 0.000 1.173 29 I CB 1.695 39.692 38.000 -0.005 0.000 1.338 29 I HN 0.400 nan 8.210 nan 0.000 0.456 30 I N 5.114 125.757 120.570 0.122 0.000 2.328 30 I HA 0.221 4.390 4.170 -0.000 0.000 0.287 30 I C 0.219 176.396 176.117 0.099 0.000 1.012 30 I CA -0.384 60.996 61.300 0.133 0.000 1.195 30 I CB 0.680 38.791 38.000 0.184 0.000 1.350 30 I HN 0.626 nan 8.210 nan 0.000 0.464 31 E N 4.176 124.428 120.200 0.085 0.000 2.408 31 E HA 0.390 4.740 4.350 -0.000 0.000 0.259 31 E C 0.715 177.369 176.600 0.090 0.000 1.110 31 E CA 0.651 57.098 56.400 0.078 0.000 0.929 31 E CB 0.774 30.520 29.700 0.076 0.000 0.971 31 E HN 0.818 nan 8.360 nan 0.000 0.438 32 G N 2.490 111.335 108.800 0.076 0.000 2.598 32 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.244 32 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.244 32 G C -0.162 174.774 174.900 0.061 0.000 1.302 32 G CA -0.064 45.080 45.100 0.074 0.000 0.903 32 G HN 0.693 nan 8.290 nan 0.000 0.575 33 N N 2.304 121.033 118.700 0.049 0.000 2.400 33 N HA 0.299 5.038 4.740 -0.000 0.000 0.278 33 N C 0.596 176.136 175.510 0.049 0.000 1.247 33 N CA 0.639 53.708 53.050 0.031 0.000 0.970 33 N CB 0.066 38.551 38.487 -0.005 0.000 1.312 33 N HN 0.570 nan 8.380 nan 0.000 0.488 34 D N 2.258 122.690 120.400 0.053 0.000 3.134 34 D HA 0.004 4.644 4.640 -0.000 0.000 0.248 34 D C -0.392 175.934 176.300 0.043 0.000 1.273 34 D CA -0.357 53.679 54.000 0.060 0.000 0.904 34 D CB 0.301 41.160 40.800 0.100 0.000 1.089 34 D HN 0.271 nan 8.370 nan 0.000 0.478 35 Q N 0.027 119.842 119.800 0.026 0.000 2.257 35 Q HA 0.434 4.773 4.340 -0.000 0.000 0.255 35 Q C 1.097 177.100 176.000 0.005 0.000 0.920 35 Q CA -0.006 55.808 55.803 0.019 0.000 0.927 35 Q CB 1.461 30.208 28.738 0.015 0.000 1.229 35 Q HN 0.561 nan 8.270 nan 0.000 0.433 36 G N 1.933 110.737 108.800 0.005 0.000 2.225 36 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.267 36 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.267 36 G C 0.080 174.953 174.900 -0.046 0.000 1.024 36 G CA 0.529 45.624 45.100 -0.007 0.000 0.784 36 G HN 0.623 nan 8.290 nan 0.000 0.507 37 V N -1.131 118.723 119.914 -0.100 0.000 2.567 37 V HA 0.830 4.950 4.120 -0.000 0.000 0.289 37 V C 0.180 176.078 176.094 -0.327 0.000 1.049 37 V CA -0.656 61.498 62.300 -0.244 0.000 0.969 37 V CB 1.667 33.264 31.823 -0.377 0.000 0.995 37 V HN 0.331 nan 8.190 nan 0.000 0.471 38 K N 5.180 125.401 120.400 -0.299 0.000 2.274 38 K HA 0.530 4.849 4.320 -0.000 0.000 0.262 38 K C -1.539 174.937 176.600 -0.207 0.000 0.961 38 K CA -0.346 55.846 56.287 -0.158 0.000 0.833 38 K CB 1.132 33.618 32.500 -0.023 0.000 1.102 38 K HN 0.728 nan 8.250 nan 0.000 0.436 39 Y N 1.209 121.541 120.300 0.053 0.000 2.334 39 Y HA 0.453 5.002 4.550 -0.000 0.000 0.328 39 Y C 0.204 176.165 175.900 0.102 0.000 1.130 39 Y CA -0.461 57.648 58.100 0.014 0.000 1.163 39 Y CB 1.873 40.319 38.460 -0.024 0.000 1.207 39 Y HN 0.563 nan 8.280 nan 0.000 0.471 40 S N 0.614 116.434 115.700 0.201 0.000 2.546 40 S HA 0.570 5.039 4.470 -0.000 0.000 0.272 40 S C -1.634 173.073 174.600 0.179 0.000 1.140 40 S CA -1.128 57.251 58.200 0.298 0.000 0.920 40 S CB 0.982 64.354 63.200 0.287 0.000 1.083 40 S HN 0.600 nan 8.310 nan 0.000 0.476 41 W N 1.378 122.858 121.300 0.300 0.000 2.570 41 W HA 0.665 5.325 4.660 -0.000 0.000 0.337 41 W C 0.260 176.976 176.519 0.328 0.000 1.067 41 W CA -0.549 56.933 57.345 0.228 0.000 1.229 41 W CB 1.551 31.134 29.460 0.205 0.000 1.355 41 W HN 0.492 nan 8.180 nan 0.000 0.555 42 K N 2.403 123.103 120.400 0.499 0.000 2.471 42 K HA 0.318 4.638 4.320 -0.000 0.000 0.252 42 K C -0.994 175.757 176.600 0.252 0.000 0.938 42 K CA -1.065 55.469 56.287 0.412 0.000 0.796 42 K CB 2.169 34.944 32.500 0.460 0.000 1.161 42 K HN 0.434 nan 8.250 nan 0.000 0.425 43 K N 2.820 123.306 120.400 0.143 0.000 2.221 43 K HA 0.165 4.485 4.320 -0.000 0.000 0.258 43 K C -0.671 175.881 176.600 -0.081 0.000 0.944 43 K CA -0.228 55.930 56.287 -0.216 0.000 0.823 43 K CB 1.001 33.187 32.500 -0.523 0.000 1.113 43 K HN 0.512 nan 8.250 nan 0.000 0.431 44 D N 3.111 123.452 120.400 -0.098 0.000 2.792 44 D HA -0.249 4.391 4.640 -0.000 0.000 0.231 44 D C 0.778 177.096 176.300 0.030 0.000 1.160 44 D CA 1.877 55.878 54.000 0.002 0.000 0.697 44 D CB -1.141 39.661 40.800 0.004 0.000 1.070 44 D HN 1.056 nan 8.370 nan 0.000 0.426 45 G N 0.046 108.877 108.800 0.052 0.000 3.586 45 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.212 45 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.212 45 G C 0.333 175.290 174.900 0.095 0.000 1.411 45 G CA 0.565 45.706 45.100 0.069 0.000 0.898 45 G HN 0.676 nan 8.290 nan 0.000 0.575 46 K N 1.941 122.394 120.400 0.088 0.000 2.397 46 K HA 0.426 4.745 4.320 -0.000 0.000 0.265 46 K C 0.256 176.952 176.600 0.161 0.000 0.982 46 K CA 0.706 57.056 56.287 0.104 0.000 0.931 46 K CB 0.752 33.309 32.500 0.095 0.000 0.943 46 K HN 0.536 nan 8.250 nan 0.000 0.501 47 S N 1.201 116.997 115.700 0.160 0.000 2.549 47 S HA 0.054 4.524 4.470 -0.000 0.000 0.279 47 S C -1.173 173.599 174.600 0.286 0.000 1.321 47 S CA -0.566 57.766 58.200 0.220 0.000 1.054 47 S CB -0.125 63.169 63.200 0.157 0.000 0.899 47 S HN 0.471 nan 8.310 nan 0.000 0.497 48 Y N 4.964 125.413 120.300 0.248 0.000 2.341 48 Y HA 0.385 4.934 4.550 -0.000 0.000 0.340 48 Y C 0.146 176.225 175.900 0.298 0.000 0.997 48 Y CA -0.672 57.602 58.100 0.291 0.000 1.149 48 Y CB 0.652 39.332 38.460 0.367 0.000 1.171 48 Y HN 0.617 nan 8.280 nan 0.000 0.494 49 N N 7.912 126.484 118.700 -0.213 0.000 2.949 49 N HA -0.017 4.723 4.740 -0.000 0.000 0.243 49 N C 0.982 176.289 175.510 -0.338 0.000 1.113 49 N CA -0.225 52.688 53.050 -0.228 0.000 0.980 49 N CB 0.156 38.493 38.487 -0.250 0.000 1.256 49 N HN 0.897 nan 8.380 nan 0.000 0.508 50 W N 3.060 124.261 121.300 -0.166 0.000 2.335 50 W HA -0.242 4.417 4.660 -0.000 0.000 0.311 50 W C 1.445 177.914 176.519 -0.084 0.000 1.213 50 W CA 0.846 58.146 57.345 -0.075 0.000 1.274 50 W CB -0.772 28.705 29.460 0.027 0.000 1.148 50 W HN 0.375 nan 8.180 nan 0.000 0.498 51 Q N 1.671 120.982 119.800 -0.814 0.000 2.118 51 Q HA -0.305 4.035 4.340 -0.000 0.000 0.211 51 Q C 1.669 177.463 176.000 -0.343 0.000 0.998 51 Q CA 2.565 57.899 55.803 -0.782 0.000 0.872 51 Q CB -1.287 26.850 28.738 -1.002 0.000 0.925 51 Q HN 0.509 nan 8.270 nan 0.000 0.414 52 E N -0.081 119.902 120.200 -0.361 0.000 2.150 52 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 52 E C 0.427 176.837 176.600 -0.316 0.000 0.985 52 E CA 0.613 56.807 56.400 -0.343 0.000 0.814 52 E CB 0.090 29.530 29.700 -0.433 0.000 0.752 52 E HN 0.567 nan 8.360 nan 0.000 0.466 53 H N -0.986 118.026 119.070 -0.096 0.000 2.423 53 H HA 0.137 4.693 4.556 -0.000 0.000 0.309 53 H C 0.312 175.670 175.328 0.050 0.000 1.584 53 H CA -0.460 55.588 56.048 0.000 0.000 1.504 53 H CB 0.383 30.179 29.762 0.058 0.000 1.740 53 H HN -0.127 nan 8.280 nan 0.000 0.744 54 N N 0.316 119.177 118.700 0.268 0.000 3.052 54 N HA 0.276 5.016 4.740 -0.000 0.000 0.302 54 N C -1.571 174.023 175.510 0.141 0.000 1.332 54 N CA -0.046 53.104 53.050 0.168 0.000 1.129 54 N CB -0.506 38.071 38.487 0.150 0.000 1.436 54 N HN 0.561 nan 8.380 nan 0.000 0.536 55 A N -0.404 122.493 122.820 0.127 0.000 2.532 55 A HA 0.956 5.275 4.320 -0.000 0.000 0.290 55 A C -1.242 176.394 177.584 0.086 0.000 1.143 55 A CA -0.520 51.501 52.037 -0.027 0.000 0.728 55 A CB 1.427 20.259 19.000 -0.279 0.000 1.317 55 A HN 0.299 nan 8.150 nan 0.000 0.414 56 A N -0.055 122.675 122.820 -0.150 0.000 2.594 56 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 56 A C -1.475 175.730 177.584 -0.633 0.000 1.071 56 A CA -0.408 51.499 52.037 -0.217 0.000 0.685 56 A CB 0.938 19.904 19.000 -0.057 0.000 1.285 56 A HN 0.830 nan 8.150 nan 0.000 0.405 57 L N 2.051 122.698 121.223 -0.959 0.000 2.292 57 L HA 0.381 4.721 4.340 -0.000 0.000 0.284 57 L C 0.889 177.506 176.870 -0.422 0.000 1.065 57 L CA -0.483 53.876 54.840 -0.802 0.000 0.806 57 L CB 1.213 42.704 42.059 -0.948 0.000 1.175 57 L HN 0.894 nan 8.230 nan 0.000 0.431 58 R N 1.757 122.055 120.500 -0.336 0.000 2.811 58 R HA -0.092 4.248 4.340 -0.000 0.000 0.265 58 R C 0.848 177.038 176.300 -0.185 0.000 1.026 58 R CA 0.169 56.137 56.100 -0.220 0.000 1.142 58 R CB 0.774 30.957 30.300 -0.194 0.000 1.027 58 R HN 0.513 nan 8.270 nan 0.000 0.465 59 K N 1.041 121.372 120.400 -0.115 0.000 1.981 59 K HA -0.159 4.161 4.320 -0.000 0.000 0.227 59 K C 0.586 177.152 176.600 -0.057 0.000 1.030 59 K CA 1.997 58.243 56.287 -0.068 0.000 1.042 59 K CB -0.002 32.476 32.500 -0.037 0.000 0.749 59 K HN 0.526 nan 8.250 nan 0.000 0.445 60 D N 1.310 121.686 120.400 -0.040 0.000 2.395 60 D HA 0.008 4.648 4.640 -0.000 0.000 0.250 60 D C -0.327 175.948 176.300 -0.042 0.000 1.203 60 D CA 0.566 54.563 54.000 -0.005 0.000 0.872 60 D CB 0.028 40.837 40.800 0.014 0.000 0.941 60 D HN 0.383 nan 8.370 nan 0.000 0.504 61 E N -1.476 118.608 120.200 -0.192 0.000 2.442 61 E HA 0.559 4.909 4.350 -0.000 0.000 0.261 61 E C 0.663 176.692 176.600 -0.950 0.000 0.935 61 E CA -1.093 55.054 56.400 -0.421 0.000 0.856 61 E CB 0.613 30.158 29.700 -0.259 0.000 1.571 61 E HN -0.082 nan 8.360 nan 0.000 0.431 62 G N -0.042 108.053 108.800 -1.175 0.000 3.044 62 G HA2 0.031 3.990 3.960 -0.000 0.000 0.223 62 G HA3 0.031 3.990 3.960 -0.000 0.000 0.223 62 G C 0.047 174.823 174.900 -0.207 0.000 1.123 62 G CA -0.274 44.203 45.100 -1.039 0.000 0.765 62 G HN 0.257 nan 8.290 nan 0.000 0.546 63 S N 0.920 116.498 115.700 -0.203 0.000 2.626 63 S HA 0.080 4.550 4.470 -0.000 0.000 0.303 63 S C 0.031 174.473 174.600 -0.263 0.000 1.256 63 S CA -0.043 58.107 58.200 -0.083 0.000 1.069 63 S CB 1.065 64.184 63.200 -0.136 0.000 0.807 63 S HN 0.200 nan 8.310 nan 0.000 0.500 64 L N 5.284 126.230 121.223 -0.462 0.000 2.260 64 L HA 0.378 4.718 4.340 -0.000 0.000 0.289 64 L C -0.752 175.637 176.870 -0.801 0.000 1.057 64 L CA -0.439 53.848 54.840 -0.921 0.000 0.811 64 L CB 0.881 41.869 42.059 -1.785 0.000 1.184 64 L HN 0.407 nan 8.230 nan 0.000 0.429 65 V N 5.955 125.491 119.914 -0.630 0.000 2.394 65 V HA 0.279 4.399 4.120 -0.000 0.000 0.282 65 V C -0.219 175.605 176.094 -0.449 0.000 1.031 65 V CA -0.352 61.695 62.300 -0.421 0.000 0.881 65 V CB 1.481 33.153 31.823 -0.253 0.000 0.982 65 V HN 0.427 nan 8.190 nan 0.000 0.451 66 F N 5.371 125.155 119.950 -0.276 0.000 2.411 66 F HA 0.351 4.877 4.527 -0.000 0.000 0.355 66 F C 1.189 176.925 175.800 -0.108 0.000 1.117 66 F CA -0.432 57.449 58.000 -0.198 0.000 1.139 66 F CB 1.163 40.021 39.000 -0.237 0.000 1.120 66 F HN 0.386 nan 8.300 nan 0.000 0.493 67 L N 2.363 123.632 121.223 0.078 0.000 2.478 67 L HA 0.145 4.484 4.340 -0.000 0.000 0.223 67 L C 0.761 177.672 176.870 0.069 0.000 1.140 67 L CA 0.660 55.533 54.840 0.055 0.000 0.842 67 L CB -0.292 41.791 42.059 0.040 0.000 0.953 67 L HN 0.566 nan 8.230 nan 0.000 0.452 68 R N 0.379 120.936 120.500 0.095 0.000 3.066 68 R HA 0.170 4.510 4.340 -0.000 0.000 0.201 68 R C -2.777 173.543 176.300 0.032 0.000 1.606 68 R CA -0.891 55.245 56.100 0.061 0.000 1.062 68 R CB 0.955 31.289 30.300 0.057 0.000 1.545 68 R HN -0.173 nan 8.270 nan 0.000 0.543 69 P HA 0.001 nan 4.420 nan 0.000 0.268 69 P C -0.780 176.403 177.300 -0.194 0.000 1.205 69 P CA 0.121 63.014 63.100 -0.344 0.000 0.771 69 P CB 1.040 32.206 31.700 -0.890 0.000 0.858 70 Q N 0.804 120.505 119.800 -0.165 0.000 2.418 70 Q HA 0.465 4.804 4.340 -0.000 0.000 0.276 70 Q C 1.294 177.351 176.000 0.096 0.000 1.081 70 Q CA -0.891 54.918 55.803 0.010 0.000 0.864 70 Q CB 1.690 30.439 28.738 0.020 0.000 1.384 70 Q HN 0.424 nan 8.270 nan 0.000 0.467 71 A N 0.472 123.367 122.820 0.124 0.000 1.972 71 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 71 A C 1.761 179.405 177.584 0.100 0.000 1.169 71 A CA 2.060 54.176 52.037 0.131 0.000 0.635 71 A CB -0.515 18.499 19.000 0.024 0.000 0.810 71 A HN 0.673 nan 8.150 nan 0.000 0.446 72 S N -0.426 115.308 115.700 0.057 0.000 2.603 72 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 72 S C 0.643 175.271 174.600 0.046 0.000 0.972 72 S CA 0.872 59.100 58.200 0.047 0.000 0.935 72 S CB -0.112 63.114 63.200 0.043 0.000 0.769 72 S HN 0.497 nan 8.310 nan 0.000 0.536 73 D N 1.328 121.736 120.400 0.014 0.000 2.360 73 D HA 0.143 4.783 4.640 -0.000 0.000 0.210 73 D C 0.563 176.935 176.300 0.120 0.000 1.047 73 D CA 0.084 54.061 54.000 -0.039 0.000 0.854 73 D CB 0.037 40.608 40.800 -0.382 0.000 0.936 73 D HN 0.524 nan 8.370 nan 0.000 0.514 74 E N 0.441 120.743 120.200 0.171 0.000 2.458 74 E HA 0.318 4.668 4.350 -0.000 0.000 0.264 74 E C 0.636 177.350 176.600 0.191 0.000 1.097 74 E CA 0.527 57.061 56.400 0.224 0.000 0.973 74 E CB 0.789 30.549 29.700 0.100 0.000 0.963 74 E HN 0.202 nan 8.360 nan 0.000 0.451 75 G N 1.117 110.015 108.800 0.163 0.000 2.359 75 G HA2 0.021 3.981 3.960 -0.000 0.000 0.293 75 G HA3 0.021 3.981 3.960 -0.000 0.000 0.293 75 G C -1.814 173.025 174.900 -0.103 0.000 1.300 75 G CA -1.025 44.062 45.100 -0.022 0.000 0.888 75 G HN 0.545 nan 8.290 nan 0.000 0.541 76 H N -0.299 118.737 119.070 -0.056 0.000 2.556 76 H HA 0.599 5.155 4.556 -0.000 0.000 0.310 76 H C -0.939 174.316 175.328 -0.121 0.000 1.057 76 H CA 0.015 56.069 56.048 0.011 0.000 1.264 76 H CB 0.940 30.702 29.762 0.000 0.000 1.404 76 H HN 0.428 nan 8.280 nan 0.000 0.462 77 Y N 1.556 121.947 120.300 0.151 0.000 2.377 77 Y HA 0.318 4.867 4.550 -0.000 0.000 0.339 77 Y C 0.142 176.135 175.900 0.155 0.000 1.011 77 Y CA -0.752 57.447 58.100 0.165 0.000 1.093 77 Y CB 1.797 40.323 38.460 0.111 0.000 1.201 77 Y HN 0.568 nan 8.280 nan 0.000 0.455 78 Q N 2.025 121.939 119.800 0.189 0.000 2.372 78 Q HA 0.657 4.997 4.340 -0.000 0.000 0.273 78 Q C -1.698 173.879 176.000 -0.706 0.000 1.078 78 Q CA -0.665 54.985 55.803 -0.255 0.000 0.806 78 Q CB 2.118 30.667 28.738 -0.314 0.000 1.332 78 Q HN 0.886 nan 8.270 nan 0.000 0.435 79 C N 3.946 122.546 119.300 -1.167 0.000 2.493 79 C HA 0.864 5.324 4.460 -0.000 0.000 0.326 79 C C -1.633 172.550 174.990 -1.346 0.000 1.200 79 C CA -0.410 57.705 59.018 -1.506 0.000 1.739 79 C CB 0.274 26.953 27.740 -1.768 0.000 2.300 79 C HN 0.796 nan 8.230 nan 0.000 0.500 80 F N 3.679 123.394 119.950 -0.392 0.000 2.562 80 F HA 0.619 5.146 4.527 -0.000 0.000 0.319 80 F C 0.354 176.026 175.800 -0.213 0.000 1.154 80 F CA -0.474 57.376 58.000 -0.250 0.000 0.931 80 F CB 1.360 40.257 39.000 -0.172 0.000 1.198 80 F HN 0.814 nan 8.300 nan 0.000 0.444 81 A N 2.524 125.289 122.820 -0.092 0.000 2.258 81 A HA 0.520 4.840 4.320 -0.000 0.000 0.316 81 A C -0.350 177.109 177.584 -0.209 0.000 1.279 81 A CA -0.575 51.328 52.037 -0.223 0.000 0.876 81 A CB 0.435 19.278 19.000 -0.261 0.000 1.170 81 A HN 0.784 nan 8.150 nan 0.000 0.520 82 E N 2.312 122.402 120.200 -0.184 0.000 2.129 82 E HA 0.372 4.722 4.350 -0.000 0.000 0.283 82 E C 0.347 176.881 176.600 -0.110 0.000 1.080 82 E CA 0.042 56.376 56.400 -0.110 0.000 0.867 82 E CB 0.508 30.163 29.700 -0.075 0.000 1.056 82 E HN 0.736 nan 8.360 nan 0.000 0.404 83 T N 1.117 115.654 114.554 -0.029 0.000 2.907 83 T HA 0.425 4.775 4.350 -0.000 0.000 0.290 83 T C -1.969 172.766 174.700 0.058 0.000 1.066 83 T CA -1.929 60.179 62.100 0.015 0.000 1.012 83 T CB 1.437 70.350 68.868 0.077 0.000 1.184 83 T HN 0.109 nan 8.240 nan 0.000 0.522 84 P HA 0.003 nan 4.420 nan 0.000 0.217 84 P C 1.391 178.728 177.300 0.062 0.000 1.148 84 P CA 1.527 64.657 63.100 0.050 0.000 0.828 84 P CB -0.208 31.520 31.700 0.047 0.000 0.783 85 A N -1.743 121.132 122.820 0.092 0.000 2.016 85 A HA 0.418 4.737 4.320 -0.000 0.000 0.217 85 A C 1.365 178.963 177.584 0.024 0.000 1.162 85 A CA 1.619 53.676 52.037 0.034 0.000 0.662 85 A CB -0.632 18.345 19.000 -0.039 0.000 0.812 85 A HN 0.360 nan 8.150 nan 0.000 0.450 86 G N -2.472 106.432 108.800 0.174 0.000 2.513 86 G HA2 0.349 4.309 3.960 -0.000 0.000 0.182 86 G HA3 0.349 4.309 3.960 -0.000 0.000 0.182 86 G C -1.509 173.531 174.900 0.233 0.000 1.190 86 G CA 0.089 45.286 45.100 0.162 0.000 0.987 86 G HN 0.558 nan 8.290 nan 0.000 0.479 87 V N 1.778 121.804 119.914 0.187 0.000 2.349 87 V HA 0.706 4.826 4.120 -0.000 0.000 0.284 87 V C 0.745 176.655 176.094 -0.307 0.000 1.014 87 V CA -0.044 62.224 62.300 -0.054 0.000 0.826 87 V CB 0.557 32.337 31.823 -0.072 0.000 1.009 87 V HN 1.477 nan 8.190 nan 0.000 0.431 88 A N 3.958 126.284 122.820 -0.824 0.000 2.332 88 A HA 0.812 5.132 4.320 -0.000 0.000 0.258 88 A C 0.323 177.752 177.584 -0.258 0.000 1.087 88 A CA -0.105 51.361 52.037 -0.951 0.000 0.802 88 A CB 0.747 19.130 19.000 -1.030 0.000 1.042 88 A HN 0.706 nan 8.150 nan 0.000 0.489 89 S N -0.757 114.889 115.700 -0.091 0.000 2.549 89 S HA 0.641 5.110 4.470 -0.000 0.000 0.280 89 S C -0.038 174.514 174.600 -0.079 0.000 1.109 89 S CA -0.174 57.990 58.200 -0.059 0.000 0.905 89 S CB 1.713 64.953 63.200 0.066 0.000 1.081 89 S HN 1.284 nan 8.310 nan 0.000 0.477 90 S N 1.915 117.430 115.700 -0.309 0.000 2.713 90 S HA 0.612 5.081 4.470 -0.000 0.000 0.283 90 S C 0.229 174.663 174.600 -0.278 0.000 1.161 90 S CA -0.915 57.153 58.200 -0.220 0.000 0.999 90 S CB 0.702 63.714 63.200 -0.313 0.000 1.039 90 S HN 0.847 nan 8.310 nan 0.000 0.548 91 R N 0.058 120.474 120.500 -0.140 0.000 2.738 91 R HA 0.405 4.744 4.340 -0.000 0.000 0.275 91 R C -0.040 176.151 176.300 -0.181 0.000 1.121 91 R CA -0.527 55.464 56.100 -0.181 0.000 1.207 91 R CB 0.024 30.280 30.300 -0.074 0.000 1.141 91 R HN 0.696 nan 8.270 nan 0.000 0.571 92 V N 2.762 122.598 119.914 -0.130 0.000 2.455 92 V HA 0.314 4.434 4.120 -0.000 0.000 0.273 92 V C 0.129 176.272 176.094 0.081 0.000 1.045 92 V CA -0.550 61.732 62.300 -0.030 0.000 0.976 92 V CB 0.336 32.152 31.823 -0.012 0.000 0.993 92 V HN 0.572 nan 8.190 nan 0.000 0.475 93 I N 5.823 126.477 120.570 0.141 0.000 2.342 93 I HA 0.302 4.471 4.170 -0.000 0.000 0.291 93 I C 0.579 176.842 176.117 0.245 0.000 1.010 93 I CA 0.010 61.420 61.300 0.183 0.000 1.308 93 I CB 1.481 39.594 38.000 0.189 0.000 1.400 93 I HN 0.750 nan 8.210 nan 0.000 0.488 94 S N 6.739 122.559 115.700 0.198 0.000 2.439 94 S HA 0.323 4.793 4.470 -0.000 0.000 0.282 94 S C -0.734 173.994 174.600 0.214 0.000 1.170 94 S CA -0.394 57.867 58.200 0.101 0.000 1.054 94 S CB 0.012 63.246 63.200 0.055 0.000 0.956 94 S HN 0.348 nan 8.310 nan 0.000 0.490 95 F N 7.481 127.462 119.950 0.051 0.000 2.361 95 F HA 0.542 5.068 4.527 -0.000 0.000 0.364 95 F C 0.381 176.263 175.800 0.137 0.000 1.120 95 F CA -1.004 57.061 58.000 0.109 0.000 1.102 95 F CB 0.539 39.593 39.000 0.090 0.000 1.183 95 F HN 0.579 nan 8.300 nan 0.000 0.476 96 R N 4.113 124.528 120.500 -0.142 0.000 2.892 96 R HA 0.441 4.780 4.340 -0.000 0.000 0.265 96 R C -0.930 174.862 176.300 -0.846 0.000 1.025 96 R CA -1.212 54.714 56.100 -0.289 0.000 0.982 96 R CB 1.898 32.122 30.300 -0.127 0.000 1.185 96 R HN 0.433 nan 8.270 nan 0.000 0.484 97 K N 1.343 121.182 120.400 -0.935 0.000 2.183 97 K HA 0.204 4.524 4.320 -0.000 0.000 0.274 97 K C -0.871 175.476 176.600 -0.421 0.000 1.009 97 K CA -0.090 55.408 56.287 -1.315 0.000 0.888 97 K CB 1.651 33.605 32.500 -0.910 0.000 1.078 97 K HN 0.525 nan 8.250 nan 0.000 0.459 98 T N 3.635 117.946 114.554 -0.405 0.000 2.902 98 T HA 0.573 4.922 4.350 -0.000 0.000 0.283 98 T C -1.407 173.237 174.700 -0.094 0.000 1.009 98 T CA -0.328 61.621 62.100 -0.250 0.000 1.051 98 T CB 0.228 68.937 68.868 -0.265 0.000 0.999 98 T HN 0.548 nan 8.240 nan 0.000 0.474 99 Y N 1.440 121.674 120.300 -0.110 0.000 2.741 99 Y HA 0.693 5.243 4.550 -0.000 0.000 0.339 99 Y C -2.021 173.841 175.900 -0.062 0.000 1.226 99 Y CA -1.574 56.474 58.100 -0.086 0.000 1.072 99 Y CB 1.170 39.581 38.460 -0.082 0.000 1.331 99 Y HN 0.594 nan 8.280 nan 0.000 0.453 100 L N 3.183 124.478 121.223 0.120 0.000 2.555 100 L HA 0.573 4.913 4.340 -0.000 0.000 0.264 100 L C -2.039 174.891 176.870 0.100 0.000 0.972 100 L CA -0.648 54.223 54.840 0.053 0.000 0.876 100 L CB 0.993 43.035 42.059 -0.028 0.000 1.216 100 L HN 0.626 nan 8.230 nan 0.000 0.415 101 I N 4.054 124.707 120.570 0.138 0.000 2.362 101 I HA 0.723 4.892 4.170 -0.000 0.000 0.289 101 I C 0.201 176.340 176.117 0.037 0.000 0.994 101 I CA -0.507 60.837 61.300 0.075 0.000 1.158 101 I CB 1.413 39.451 38.000 0.064 0.000 1.315 101 I HN 0.625 nan 8.210 nan 0.000 0.451 102 A N 4.721 127.547 122.820 0.011 0.000 2.486 102 A HA 0.770 5.090 4.320 -0.000 0.000 0.300 102 A C -0.292 177.286 177.584 -0.010 0.000 1.048 102 A CA -0.520 51.514 52.037 -0.005 0.000 0.696 102 A CB 1.229 20.217 19.000 -0.020 0.000 1.278 102 A HN 0.608 nan 8.150 nan 0.000 0.405 103 S N 2.708 118.401 115.700 -0.011 0.000 2.576 103 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 103 S C -2.343 172.246 174.600 -0.019 0.000 1.339 103 S CA -0.862 57.331 58.200 -0.012 0.000 1.039 103 S CB -0.180 63.016 63.200 -0.007 0.000 0.902 103 S HN 0.652 nan 8.310 nan 0.000 0.516 104 P HA 0.084 nan 4.420 nan 0.000 0.261 104 P C -0.423 176.858 177.300 -0.031 0.000 1.173 104 P CA -0.038 63.047 63.100 -0.026 0.000 0.760 104 P CB -0.066 31.619 31.700 -0.024 0.000 0.783 105 A N 4.158 126.955 122.820 -0.039 0.000 2.566 105 A HA 0.019 4.339 4.320 -0.000 0.000 0.245 105 A C 0.551 178.106 177.584 -0.049 0.000 1.056 105 A CA 0.401 52.410 52.037 -0.048 0.000 0.757 105 A CB -0.398 18.569 19.000 -0.056 0.000 0.979 105 A HN 0.463 nan 8.150 nan 0.000 0.508 106 K N 2.212 122.587 120.400 -0.042 0.000 2.235 106 K HA 0.353 4.673 4.320 -0.000 0.000 0.266 106 K C -0.660 175.884 176.600 -0.093 0.000 0.980 106 K CA -0.241 55.997 56.287 -0.083 0.000 0.849 106 K CB 1.284 33.751 32.500 -0.056 0.000 1.098 106 K HN 0.712 nan 8.250 nan 0.000 0.445 107 T N 3.916 118.380 114.554 -0.151 0.000 2.771 107 T HA 0.264 4.614 4.350 -0.000 0.000 0.291 107 T C -0.444 174.143 174.700 -0.188 0.000 0.954 107 T CA -0.329 61.710 62.100 -0.101 0.000 1.045 107 T CB 0.293 69.130 68.868 -0.052 0.000 0.917 107 T HN 0.390 nan 8.240 nan 0.000 0.484 108 H N 1.833 120.833 119.070 -0.117 0.000 2.572 108 H HA 0.386 4.941 4.556 -0.000 0.000 0.359 108 H C -0.284 175.125 175.328 0.135 0.000 1.134 108 H CA -0.655 55.389 56.048 -0.006 0.000 1.187 108 H CB 2.152 31.903 29.762 -0.019 0.000 1.597 108 H HN 0.577 nan 8.280 nan 0.000 0.524 109 E N 1.767 122.113 120.200 0.244 0.000 2.242 109 E HA 0.325 4.674 4.350 -0.000 0.000 0.275 109 E C -0.936 175.798 176.600 0.224 0.000 1.002 109 E CA -0.679 55.846 56.400 0.209 0.000 0.841 109 E CB 1.381 31.153 29.700 0.121 0.000 1.109 109 E HN 0.376 nan 8.360 nan 0.000 0.394 110 K N 0.959 121.472 120.400 0.189 0.000 2.513 110 K HA 0.265 4.584 4.320 -0.000 0.000 0.251 110 K C -1.548 175.059 176.600 0.012 0.000 0.939 110 K CA -0.452 55.911 56.287 0.127 0.000 0.793 110 K CB 2.154 34.772 32.500 0.198 0.000 1.241 110 K HN 0.323 nan 8.250 nan 0.000 0.431 111 T N 4.624 119.146 114.554 -0.053 0.000 3.150 111 T HA 0.452 4.802 4.350 -0.000 0.000 0.383 111 T C -2.619 171.949 174.700 -0.221 0.000 1.313 111 T CA -1.756 60.274 62.100 -0.117 0.000 1.235 111 T CB 0.455 69.288 68.868 -0.058 0.000 1.088 111 T HN 0.291 nan 8.240 nan 0.000 0.556 112 P HA 0.478 nan 4.420 nan 0.000 0.278 112 P C -0.194 176.876 177.300 -0.384 0.000 1.258 112 P CA -0.722 62.013 63.100 -0.609 0.000 0.811 112 P CB 1.088 31.910 31.700 -1.462 0.000 1.063 113 I N 0.427 120.816 120.570 -0.301 0.000 2.496 113 I HA 0.106 4.275 4.170 -0.000 0.000 0.285 113 I C 1.454 177.467 176.117 -0.174 0.000 1.080 113 I CA -0.145 61.049 61.300 -0.177 0.000 1.404 113 I CB 0.003 37.936 38.000 -0.112 0.000 1.403 113 I HN 0.414 nan 8.210 nan 0.000 0.539 114 E N 4.101 124.234 120.200 -0.112 0.000 2.428 114 E HA 0.067 4.417 4.350 -0.000 0.000 0.257 114 E C 1.122 177.709 176.600 -0.021 0.000 1.197 114 E CA 0.512 56.867 56.400 -0.075 0.000 0.974 114 E CB 0.415 30.089 29.700 -0.043 0.000 0.976 114 E HN 0.882 nan 8.360 nan 0.000 0.463 115 G N 1.956 110.763 108.800 0.012 0.000 2.439 115 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.305 115 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.305 115 G C 0.111 175.102 174.900 0.151 0.000 0.966 115 G CA 1.090 46.231 45.100 0.068 0.000 0.890 115 G HN 0.361 nan 8.290 nan 0.000 0.513 116 R N -0.722 119.835 120.500 0.096 0.000 2.651 116 R HA 0.359 4.699 4.340 -0.000 0.000 0.278 116 R C -2.725 173.597 176.300 0.038 0.000 1.010 116 R CA -2.181 53.975 56.100 0.093 0.000 0.896 116 R CB 2.016 32.320 30.300 0.007 0.000 1.211 116 R HN -0.058 nan 8.270 nan 0.000 0.456 117 P HA -0.090 nan 4.420 nan 0.000 0.266 117 P C -1.068 176.308 177.300 0.127 0.000 1.180 117 P CA 0.585 63.727 63.100 0.070 0.000 0.765 117 P CB 0.302 31.996 31.700 -0.011 0.000 0.806 118 F N 1.606 121.515 119.950 -0.068 0.000 2.754 118 F HA 0.575 5.102 4.527 -0.000 0.000 0.320 118 F C -1.470 174.245 175.800 -0.143 0.000 1.156 118 F CA -0.553 57.310 58.000 -0.227 0.000 0.950 118 F CB 1.827 40.503 39.000 -0.541 0.000 1.388 118 F HN 0.443 nan 8.300 nan 0.000 0.485 119 Q N 3.193 122.348 119.800 -1.075 0.000 2.599 119 Q HA 0.419 4.759 4.340 -0.000 0.000 0.248 119 Q C -2.658 172.600 176.000 -1.236 0.000 0.964 119 Q CA -0.867 54.403 55.803 -0.889 0.000 1.011 119 Q CB 1.499 29.952 28.738 -0.476 0.000 1.592 119 Q HN 0.539 nan 8.270 nan 0.000 0.443 120 L N 2.986 123.558 121.223 -1.085 0.000 2.289 120 L HA 0.504 4.844 4.340 -0.000 0.000 0.285 120 L C -0.161 176.415 176.870 -0.490 0.000 1.049 120 L CA 0.142 54.374 54.840 -1.013 0.000 0.804 120 L CB 1.269 42.765 42.059 -0.938 0.000 1.195 120 L HN 0.701 nan 8.230 nan 0.000 0.428 121 D N 1.361 121.628 120.400 -0.221 0.000 2.255 121 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 121 D C -0.394 176.104 176.300 0.330 0.000 1.078 121 D CA -0.047 53.979 54.000 0.043 0.000 0.896 121 D CB 2.156 42.956 40.800 -0.001 0.000 1.194 121 D HN 0.529 nan 8.370 nan 0.000 0.429 122 C N 2.334 121.797 119.300 0.273 0.000 2.379 122 C HA 0.466 4.926 4.460 -0.000 0.000 0.323 122 C C -0.120 174.907 174.990 0.063 0.000 1.262 122 C CA -0.689 58.440 59.018 0.185 0.000 1.581 122 C CB 0.054 27.906 27.740 0.187 0.000 2.221 122 C HN 0.399 nan 8.230 nan 0.000 0.497 123 V N 6.526 126.443 119.914 0.006 0.000 2.341 123 V HA 0.255 4.374 4.120 -0.000 0.000 0.248 123 V C 0.316 176.400 176.094 -0.017 0.000 1.107 123 V CA -0.110 62.187 62.300 -0.005 0.000 1.069 123 V CB -0.835 30.978 31.823 -0.017 0.000 1.177 123 V HN 0.760 nan 8.190 nan 0.000 0.492 124 L N 7.788 129.010 121.223 -0.002 0.000 2.513 124 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 124 L C -1.188 175.679 176.870 -0.005 0.000 1.187 124 L CA -0.906 53.930 54.840 -0.007 0.000 0.895 124 L CB 0.155 42.218 42.059 0.008 0.000 1.147 124 L HN 0.476 nan 8.230 nan 0.000 0.483 125 P HA 0.071 nan 4.420 nan 0.000 0.279 125 P C -1.042 176.274 177.300 0.028 0.000 1.276 125 P CA -0.714 62.388 63.100 0.004 0.000 0.801 125 P CB 0.694 32.389 31.700 -0.007 0.000 1.127 126 N N -0.054 118.683 118.700 0.063 0.000 2.406 126 N HA 0.419 5.159 4.740 -0.000 0.000 0.251 126 N C -1.093 174.535 175.510 0.197 0.000 1.069 126 N CA -0.000 53.124 53.050 0.124 0.000 0.947 126 N CB 0.231 38.791 38.487 0.122 0.000 1.111 126 N HN 0.518 nan 8.380 nan 0.000 0.497 127 A N 3.550 126.423 122.820 0.090 0.000 2.586 127 A HA 0.517 4.836 4.320 -0.000 0.000 0.290 127 A C -2.270 175.110 177.584 -0.340 0.000 1.086 127 A CA -0.593 51.319 52.037 -0.209 0.000 0.665 127 A CB 1.315 20.215 19.000 -0.167 0.000 1.279 127 A HN 0.645 nan 8.150 nan 0.000 0.423 128 Y N 1.003 120.790 120.300 -0.855 0.000 2.442 128 Y HA 0.615 5.165 4.550 -0.000 0.000 0.330 128 Y C -2.859 172.750 175.900 -0.485 0.000 1.100 128 Y CA -1.801 55.959 58.100 -0.565 0.000 1.034 128 Y CB 2.547 40.690 38.460 -0.527 0.000 1.285 128 Y HN 0.593 nan 8.280 nan 0.000 0.440 129 P HA 0.108 nan 4.420 nan 0.000 0.277 129 P C -1.043 176.018 177.300 -0.398 0.000 1.276 129 P CA -0.458 62.049 63.100 -0.988 0.000 0.788 129 P CB 0.971 32.176 31.700 -0.825 0.000 1.114 130 K N 1.184 121.447 120.400 -0.227 0.000 2.491 130 K HA 0.061 4.380 4.320 -0.000 0.000 0.279 130 K C -1.669 174.848 176.600 -0.138 0.000 1.026 130 K CA -0.855 55.360 56.287 -0.120 0.000 1.070 130 K CB -0.446 32.017 32.500 -0.062 0.000 0.887 130 K HN 0.353 nan 8.250 nan 0.000 0.481 131 P HA 0.042 nan 4.420 nan 0.000 0.277 131 P C -1.110 176.145 177.300 -0.075 0.000 1.271 131 P CA -0.620 62.417 63.100 -0.105 0.000 0.795 131 P CB 0.584 32.227 31.700 -0.095 0.000 1.101 132 L N 1.498 122.679 121.223 -0.070 0.000 2.265 132 L HA 0.323 4.662 4.340 -0.000 0.000 0.289 132 L C -0.553 176.290 176.870 -0.045 0.000 1.033 132 L CA -0.668 54.143 54.840 -0.048 0.000 0.814 132 L CB -0.201 41.831 42.059 -0.044 0.000 1.203 132 L HN 0.115 nan 8.230 nan 0.000 0.423 133 I N 4.657 125.212 120.570 -0.025 0.000 2.342 133 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 133 I C 0.394 176.518 176.117 0.012 0.000 1.010 133 I CA -0.050 61.231 61.300 -0.032 0.000 1.308 133 I CB 0.779 38.782 38.000 0.005 0.000 1.400 133 I HN 0.573 nan 8.210 nan 0.000 0.488 134 T N 5.352 119.881 114.554 -0.043 0.000 2.893 134 T HA 0.518 4.867 4.350 -0.000 0.000 0.291 134 T C -1.117 173.585 174.700 0.005 0.000 1.028 134 T CA -0.457 61.662 62.100 0.031 0.000 0.995 134 T CB 1.428 70.294 68.868 -0.004 0.000 1.051 134 T HN 0.382 nan 8.240 nan 0.000 0.470 135 W N 2.441 123.787 121.300 0.077 0.000 2.736 135 W HA 0.615 5.274 4.660 -0.000 0.000 0.335 135 W C -0.322 176.335 176.519 0.229 0.000 1.059 135 W CA -0.689 56.772 57.345 0.194 0.000 1.226 135 W CB 1.481 31.112 29.460 0.285 0.000 1.416 135 W HN 0.549 nan 8.180 nan 0.000 0.505 136 K N 1.323 122.048 120.400 0.541 0.000 2.532 136 K HA 0.538 4.858 4.320 -0.000 0.000 0.265 136 K C -1.292 175.576 176.600 0.446 0.000 0.948 136 K CA -1.358 55.160 56.287 0.385 0.000 0.842 136 K CB 2.174 34.750 32.500 0.127 0.000 1.392 136 K HN 0.200 nan 8.250 nan 0.000 0.436 137 K N 1.845 122.465 120.400 0.365 0.000 2.273 137 K HA 0.153 4.473 4.320 -0.000 0.000 0.287 137 K C -0.705 175.925 176.600 0.051 0.000 1.089 137 K CA -0.460 55.877 56.287 0.082 0.000 0.909 137 K CB 0.662 33.092 32.500 -0.117 0.000 1.123 137 K HN 0.377 nan 8.250 nan 0.000 0.473 138 R N 4.276 124.836 120.500 0.100 0.000 2.204 138 R HA 0.159 4.498 4.340 -0.000 0.000 0.341 138 R C -0.826 175.600 176.300 0.209 0.000 1.035 138 R CA -0.660 55.521 56.100 0.134 0.000 0.887 138 R CB 0.218 30.574 30.300 0.093 0.000 1.114 138 R HN 0.349 nan 8.270 nan 0.000 0.473 139 L N 3.225 124.599 121.223 0.251 0.000 2.455 139 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 139 L C -0.114 176.799 176.870 0.071 0.000 1.174 139 L CA 0.765 55.714 54.840 0.182 0.000 0.869 139 L CB 1.158 43.308 42.059 0.152 0.000 1.130 139 L HN 0.698 nan 8.230 nan 0.000 0.474 140 S N 3.751 119.462 115.700 0.019 0.000 2.528 140 S HA 0.536 5.006 4.470 -0.000 0.000 0.277 140 S C 0.330 174.930 174.600 -0.001 0.000 1.297 140 S CA 0.041 58.247 58.200 0.010 0.000 1.052 140 S CB -0.084 63.115 63.200 -0.002 0.000 0.917 140 S HN 1.347 nan 8.310 nan 0.000 0.492 141 G N 3.134 111.937 108.800 0.005 0.000 3.325 141 G HA2 0.269 4.229 3.960 -0.000 0.000 0.420 141 G HA3 0.269 4.229 3.960 -0.000 0.000 0.420 141 G C 0.373 175.273 174.900 0.000 0.000 0.488 141 G CA -0.051 45.050 45.100 0.001 0.000 1.199 141 G HN 2.290 nan 8.290 nan 0.000 0.558 142 A N 1.070 123.892 122.820 0.003 0.000 1.977 142 A HA 0.168 4.488 4.320 -0.000 0.000 0.256 142 A C 0.215 177.804 177.584 0.008 0.000 1.365 142 A CA 1.500 53.539 52.037 0.004 0.000 0.721 142 A CB -1.007 17.993 19.000 -0.001 0.000 1.192 142 A HN 2.384 nan 8.150 nan 0.000 0.289 143 D N 2.745 123.153 120.400 0.015 0.000 2.402 143 D HA 0.549 5.189 4.640 -0.000 0.000 0.252 143 D C -0.522 175.790 176.300 0.020 0.000 1.294 143 D CA -0.992 53.022 54.000 0.024 0.000 0.948 143 D CB 1.135 41.958 40.800 0.039 0.000 1.202 143 D HN 0.174 nan 8.370 nan 0.000 0.561 144 P HA -0.005 nan 4.420 nan 0.000 0.228 144 P C -0.109 177.199 177.300 0.014 0.000 1.151 144 P CA 0.343 63.451 63.100 0.013 0.000 0.770 144 P CB 0.502 32.209 31.700 0.012 0.000 0.786 145 N N -0.030 118.682 118.700 0.021 0.000 2.604 145 N HA 0.469 5.208 4.740 -0.000 0.000 0.297 145 N C -0.350 175.169 175.510 0.016 0.000 1.266 145 N CA -0.671 52.390 53.050 0.019 0.000 0.961 145 N CB 0.261 38.764 38.487 0.026 0.000 1.166 145 N HN -0.070 nan 8.380 nan 0.000 0.601 146 A N -0.095 122.730 122.820 0.009 0.000 2.327 146 A HA 0.296 4.616 4.320 -0.000 0.000 0.283 146 A C -0.675 176.911 177.584 0.004 0.000 1.127 146 A CA -0.554 51.484 52.037 0.001 0.000 0.810 146 A CB -0.045 18.949 19.000 -0.010 0.000 1.066 146 A HN 0.534 nan 8.150 nan 0.000 0.492 147 D N 1.231 121.634 120.400 0.005 0.000 2.488 147 D HA 0.172 4.812 4.640 -0.000 0.000 0.238 147 D C 0.166 176.450 176.300 -0.027 0.000 1.138 147 D CA 0.369 54.376 54.000 0.010 0.000 0.873 147 D CB 0.608 41.419 40.800 0.018 0.000 1.183 147 D HN 0.173 nan 8.370 nan 0.000 0.458 148 V N 2.670 122.558 119.914 -0.044 0.000 2.446 148 V HA 0.068 4.188 4.120 -0.000 0.000 0.276 148 V C 1.489 177.442 176.094 -0.236 0.000 1.030 148 V CA 0.304 62.532 62.300 -0.119 0.000 1.033 148 V CB 0.419 32.161 31.823 -0.135 0.000 0.993 148 V HN 0.729 nan 8.190 nan 0.000 0.477 149 T N -0.850 113.526 114.554 -0.297 0.000 3.215 149 T HA 0.187 4.537 4.350 -0.000 0.000 0.271 149 T C -0.009 174.324 174.700 -0.612 0.000 1.012 149 T CA -0.354 61.472 62.100 -0.456 0.000 0.899 149 T CB -0.139 68.598 68.868 -0.218 0.000 1.089 149 T HN 0.560 nan 8.240 nan 0.000 0.552 150 D N 0.836 120.887 120.400 -0.582 0.000 2.420 150 D HA 0.424 5.064 4.640 -0.000 0.000 0.255 150 D C -0.726 175.365 176.300 -0.348 0.000 1.185 150 D CA -0.907 52.852 54.000 -0.402 0.000 0.904 150 D CB 0.238 40.923 40.800 -0.191 0.000 1.102 150 D HN 0.029 nan 8.370 nan 0.000 0.534 151 F N 0.912 120.826 119.950 -0.060 0.000 2.321 151 F HA 0.322 4.849 4.527 -0.000 0.000 0.318 151 F C 1.514 177.269 175.800 -0.074 0.000 1.129 151 F CA -1.018 56.933 58.000 -0.082 0.000 1.074 151 F CB 0.002 38.923 39.000 -0.131 0.000 1.432 151 F HN 0.199 nan 8.300 nan 0.000 0.502 152 D N -0.235 120.255 120.400 0.150 0.000 2.300 152 D HA 0.016 4.656 4.640 -0.000 0.000 0.235 152 D C 1.362 177.685 176.300 0.038 0.000 1.338 152 D CA 0.210 54.249 54.000 0.065 0.000 0.903 152 D CB 0.632 41.458 40.800 0.043 0.000 1.180 152 D HN 0.221 nan 8.370 nan 0.000 0.485 153 R N 0.311 120.828 120.500 0.028 0.000 2.193 153 R HA 0.038 4.378 4.340 -0.000 0.000 0.213 153 R C 1.989 178.285 176.300 -0.006 0.000 1.055 153 R CA 0.642 56.751 56.100 0.014 0.000 0.995 153 R CB -0.142 30.174 30.300 0.027 0.000 0.893 153 R HN 0.445 nan 8.270 nan 0.000 0.459 154 R N 0.073 120.570 120.500 -0.005 0.000 2.235 154 R HA 0.076 4.416 4.340 -0.000 0.000 0.213 154 R C 0.446 176.697 176.300 -0.082 0.000 1.059 154 R CA 0.661 56.755 56.100 -0.010 0.000 0.997 154 R CB -0.008 30.310 30.300 0.031 0.000 0.884 154 R HN 0.091 nan 8.270 nan 0.000 0.462 155 I N 1.143 121.620 120.570 -0.155 0.000 2.354 155 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 155 I C -0.361 175.687 176.117 -0.115 0.000 0.989 155 I CA -0.437 60.678 61.300 -0.308 0.000 1.188 155 I CB 2.040 39.680 38.000 -0.601 0.000 1.342 155 I HN -0.090 nan 8.210 nan 0.000 0.457 156 T N 2.565 117.052 114.554 -0.112 0.000 2.956 156 T HA 0.728 5.078 4.350 -0.000 0.000 0.312 156 T C -0.578 174.086 174.700 -0.061 0.000 1.151 156 T CA -0.859 61.227 62.100 -0.024 0.000 1.024 156 T CB 1.781 70.668 68.868 0.031 0.000 1.140 156 T HN 0.629 nan 8.240 nan 0.000 0.473 157 A N 1.443 124.230 122.820 -0.054 0.000 2.309 157 A HA 0.831 5.151 4.320 -0.000 0.000 0.298 157 A C 0.749 178.271 177.584 -0.104 0.000 1.165 157 A CA -0.268 51.689 52.037 -0.134 0.000 0.821 157 A CB 0.221 19.196 19.000 -0.041 0.000 1.102 157 A HN 1.199 nan 8.150 nan 0.000 0.500 158 G N 0.906 109.592 108.800 -0.190 0.000 2.547 158 G HA2 0.524 4.484 3.960 -0.000 0.000 0.291 158 G HA3 0.524 4.484 3.960 -0.000 0.000 0.291 158 G C -1.450 173.084 174.900 -0.611 0.000 1.211 158 G CA -1.170 43.585 45.100 -0.576 0.000 0.950 158 G HN 0.493 nan 8.290 nan 0.000 0.504 159 P HA -0.010 nan 4.420 nan 0.000 0.237 159 P C 0.371 177.543 177.300 -0.214 0.000 1.178 159 P CA 0.887 63.725 63.100 -0.436 0.000 0.766 159 P CB 0.258 31.734 31.700 -0.373 0.000 0.876 160 D N -1.482 118.783 120.400 -0.226 0.000 2.350 160 D HA 0.119 4.759 4.640 -0.000 0.000 0.213 160 D C 1.465 177.765 176.300 -0.000 0.000 1.031 160 D CA 0.500 54.477 54.000 -0.038 0.000 0.861 160 D CB -0.772 40.072 40.800 0.073 0.000 0.926 160 D HN 0.206 nan 8.370 nan 0.000 0.520 161 G N -0.181 108.616 108.800 -0.004 0.000 2.157 161 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.239 161 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.239 161 G C -0.156 174.910 174.900 0.277 0.000 0.982 161 G CA -0.243 44.939 45.100 0.137 0.000 0.650 161 G HN 0.368 nan 8.290 nan 0.000 0.527 162 N N -0.322 118.362 118.700 -0.027 0.000 2.466 162 N HA 0.632 5.372 4.740 -0.000 0.000 0.294 162 N C -0.532 174.486 175.510 -0.819 0.000 1.129 162 N CA -0.526 52.336 53.050 -0.314 0.000 0.931 162 N CB 1.822 39.982 38.487 -0.545 0.000 1.193 162 N HN 0.161 nan 8.380 nan 0.000 0.500 163 L N 2.270 122.746 121.223 -1.245 0.000 2.275 163 L HA 0.339 4.679 4.340 -0.000 0.000 0.288 163 L C -1.224 175.096 176.870 -0.917 0.000 1.046 163 L CA -0.286 53.805 54.840 -1.248 0.000 0.805 163 L CB 0.085 41.148 42.059 -1.660 0.000 1.193 163 L HN 0.377 nan 8.230 nan 0.000 0.426 164 Y N 4.801 124.879 120.300 -0.370 0.000 2.328 164 Y HA 0.454 5.003 4.550 -0.000 0.000 0.337 164 Y C -0.649 175.186 175.900 -0.107 0.000 0.966 164 Y CA -0.523 57.472 58.100 -0.175 0.000 1.136 164 Y CB 0.963 39.332 38.460 -0.152 0.000 1.170 164 Y HN 0.332 nan 8.280 nan 0.000 0.470 165 F N 1.657 121.563 119.950 -0.072 0.000 2.405 165 F HA 0.211 4.738 4.527 -0.000 0.000 0.355 165 F C 1.559 177.385 175.800 0.043 0.000 1.121 165 F CA -1.095 56.889 58.000 -0.026 0.000 1.112 165 F CB 1.292 40.295 39.000 0.005 0.000 1.126 165 F HN 0.569 nan 8.300 nan 0.000 0.481 166 T N 0.596 115.258 114.554 0.180 0.000 2.788 166 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 166 T C 0.463 175.264 174.700 0.168 0.000 1.044 166 T CA 1.337 63.521 62.100 0.140 0.000 1.139 166 T CB -0.563 68.364 68.868 0.098 0.000 0.867 166 T HN 0.461 nan 8.240 nan 0.000 0.454 167 I N -2.162 118.522 120.570 0.191 0.000 2.722 167 I HA 0.718 4.888 4.170 -0.000 0.000 0.292 167 I C -1.085 175.148 176.117 0.193 0.000 1.267 167 I CA -1.661 59.744 61.300 0.175 0.000 1.036 167 I CB 2.438 40.533 38.000 0.157 0.000 1.281 167 I HN -0.114 nan 8.210 nan 0.000 0.423 168 V N 5.067 125.052 119.914 0.118 0.000 2.407 168 V HA 0.766 4.886 4.120 -0.000 0.000 0.278 168 V C 0.352 176.456 176.094 0.015 0.000 1.037 168 V CA 0.781 63.118 62.300 0.062 0.000 0.900 168 V CB 1.458 33.131 31.823 -0.250 0.000 0.983 168 V HN 1.121 nan 8.190 nan 0.000 0.459 169 T N 3.215 117.807 114.554 0.063 0.000 2.905 169 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 169 T C 0.976 175.694 174.700 0.031 0.000 1.031 169 T CA -0.063 62.062 62.100 0.042 0.000 1.002 169 T CB 1.482 70.391 68.868 0.067 0.000 1.200 169 T HN 0.798 nan 8.240 nan 0.000 0.560 170 K N -0.031 120.387 120.400 0.030 0.000 2.365 170 K HA 0.014 4.333 4.320 -0.000 0.000 0.199 170 K C 1.271 177.912 176.600 0.068 0.000 1.045 170 K CA 0.854 57.160 56.287 0.033 0.000 0.962 170 K CB 0.006 32.522 32.500 0.026 0.000 0.759 170 K HN 0.547 nan 8.250 nan 0.000 0.469 171 E N 1.585 121.836 120.200 0.085 0.000 2.347 171 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 171 E C 0.546 177.242 176.600 0.161 0.000 1.008 171 E CA 0.729 57.196 56.400 0.112 0.000 0.852 171 E CB 0.042 29.804 29.700 0.103 0.000 0.783 171 E HN 0.475 nan 8.360 nan 0.000 0.505 172 D N 0.725 121.231 120.400 0.176 0.000 2.328 172 D HA 0.027 4.666 4.640 -0.000 0.000 0.226 172 D C 0.443 176.919 176.300 0.293 0.000 1.066 172 D CA 0.137 54.303 54.000 0.277 0.000 0.861 172 D CB 0.595 41.582 40.800 0.311 0.000 0.912 172 D HN -0.063 nan 8.370 nan 0.000 0.521 173 V N 0.082 120.115 119.914 0.198 0.000 2.743 173 V HA 0.566 4.686 4.120 -0.000 0.000 0.301 173 V C 0.366 176.582 176.094 0.204 0.000 1.057 173 V CA -0.442 61.967 62.300 0.181 0.000 1.006 173 V CB 1.842 33.723 31.823 0.097 0.000 1.024 173 V HN 0.004 nan 8.190 nan 0.000 0.473 174 S N 0.474 116.289 115.700 0.191 0.000 2.578 174 S HA 0.290 4.760 4.470 -0.000 0.000 0.285 174 S C -0.666 173.993 174.600 0.098 0.000 1.126 174 S CA -0.304 57.987 58.200 0.151 0.000 0.878 174 S CB 1.739 65.090 63.200 0.250 0.000 1.091 174 S HN 0.962 nan 8.310 nan 0.000 0.450 175 D N 2.919 123.336 120.400 0.029 0.000 2.395 175 D HA 0.133 4.773 4.640 -0.000 0.000 0.213 175 D C 1.453 177.737 176.300 -0.026 0.000 1.110 175 D CA -0.046 53.963 54.000 0.015 0.000 0.835 175 D CB -0.000 40.803 40.800 0.005 0.000 0.965 175 D HN 0.544 nan 8.370 nan 0.000 0.505 176 I N -3.577 116.939 120.570 -0.092 0.000 4.624 176 I HA 0.275 4.445 4.170 -0.000 0.000 0.327 176 I C -0.682 175.350 176.117 -0.142 0.000 1.295 176 I CA -0.112 61.091 61.300 -0.162 0.000 1.267 176 I CB -0.258 37.572 38.000 -0.284 0.000 1.249 176 I HN -0.344 nan 8.210 nan 0.000 0.440 177 Y N 3.377 123.666 120.300 -0.019 0.000 2.352 177 Y HA 0.608 5.158 4.550 -0.000 0.000 0.326 177 Y C 0.327 176.166 175.900 -0.102 0.000 1.166 177 Y CA -0.635 57.420 58.100 -0.074 0.000 1.182 177 Y CB 1.038 39.416 38.460 -0.138 0.000 1.216 177 Y HN -0.086 nan 8.280 nan 0.000 0.474 178 K N 2.500 122.950 120.400 0.083 0.000 2.316 178 K HA 0.331 4.651 4.320 -0.000 0.000 0.251 178 K C -1.713 174.891 176.600 0.006 0.000 0.934 178 K CA -0.997 55.334 56.287 0.073 0.000 0.802 178 K CB 1.917 34.486 32.500 0.114 0.000 1.171 178 K HN 0.563 nan 8.250 nan 0.000 0.426 179 Y N 1.352 121.830 120.300 0.296 0.000 2.556 179 Y HA 0.155 4.705 4.550 -0.000 0.000 0.352 179 Y C 0.308 176.443 175.900 0.393 0.000 1.006 179 Y CA -0.569 57.751 58.100 0.367 0.000 1.277 179 Y CB 0.661 39.354 38.460 0.388 0.000 1.136 179 Y HN 0.095 nan 8.280 nan 0.000 0.523 180 V N 3.231 123.352 119.914 0.345 0.000 2.532 180 V HA 0.296 4.415 4.120 -0.000 0.000 0.295 180 V C -0.241 175.735 176.094 -0.196 0.000 1.041 180 V CA -0.971 61.383 62.300 0.089 0.000 0.926 180 V CB 1.705 33.554 31.823 0.042 0.000 0.992 180 V HN 0.837 nan 8.190 nan 0.000 0.457 181 C N 5.097 124.070 119.300 -0.546 0.000 2.319 181 C HA 0.813 5.273 4.460 -0.000 0.000 0.323 181 C C 0.412 175.105 174.990 -0.495 0.000 1.277 181 C CA -0.014 58.398 59.018 -1.010 0.000 1.517 181 C CB 0.122 26.973 27.740 -1.481 0.000 2.206 181 C HN 1.102 nan 8.230 nan 0.000 0.486 182 T N 3.232 117.562 114.554 -0.372 0.000 2.924 182 T HA 0.874 5.224 4.350 -0.000 0.000 0.291 182 T C -0.591 174.005 174.700 -0.173 0.000 1.045 182 T CA -0.324 61.650 62.100 -0.210 0.000 1.015 182 T CB 1.841 70.630 68.868 -0.132 0.000 1.103 182 T HN 1.520 nan 8.240 nan 0.000 0.496 183 A N 1.929 124.675 122.820 -0.124 0.000 2.449 183 A HA 0.851 5.171 4.320 -0.000 0.000 0.302 183 A C -0.699 176.836 177.584 -0.081 0.000 1.048 183 A CA -0.999 50.979 52.037 -0.098 0.000 0.708 183 A CB 1.601 20.546 19.000 -0.093 0.000 1.274 183 A HN 1.239 nan 8.150 nan 0.000 0.410 184 K N 1.132 121.485 120.400 -0.078 0.000 2.508 184 K HA 0.736 5.056 4.320 -0.000 0.000 0.260 184 K C -1.140 175.405 176.600 -0.091 0.000 0.949 184 K CA -0.559 55.683 56.287 -0.076 0.000 0.834 184 K CB 2.013 34.474 32.500 -0.065 0.000 1.365 184 K HN 0.953 nan 8.250 nan 0.000 0.437 185 N N 0.531 119.170 118.700 -0.102 0.000 3.308 185 N HA 0.199 4.939 4.740 -0.000 0.000 0.276 185 N C -0.179 175.254 175.510 -0.129 0.000 1.533 185 N CA -0.216 52.754 53.050 -0.133 0.000 0.878 185 N CB 0.539 38.918 38.487 -0.179 0.000 1.566 185 N HN 0.533 nan 8.380 nan 0.000 0.546 186 A N -0.656 122.067 122.820 -0.160 0.000 2.178 186 A HA 0.250 4.569 4.320 -0.000 0.000 0.218 186 A C 1.730 179.244 177.584 -0.117 0.000 1.157 186 A CA 1.936 53.891 52.037 -0.136 0.000 0.689 186 A CB -1.207 17.695 19.000 -0.163 0.000 0.787 186 A HN 0.942 nan 8.150 nan 0.000 0.465 187 A N -0.650 122.094 122.820 -0.126 0.000 2.178 187 A HA 0.431 4.751 4.320 -0.000 0.000 0.211 187 A C 0.954 178.507 177.584 -0.052 0.000 1.157 187 A CA 0.948 52.933 52.037 -0.088 0.000 0.780 187 A CB -0.462 18.484 19.000 -0.089 0.000 0.828 187 A HN 1.087 nan 8.150 nan 0.000 0.476 188 V N -4.244 115.636 119.914 -0.057 0.000 3.001 188 V HA 0.523 4.643 4.120 -0.000 0.000 0.314 188 V C -0.261 175.809 176.094 -0.040 0.000 1.099 188 V CA -0.678 61.598 62.300 -0.040 0.000 0.989 188 V CB 1.802 33.600 31.823 -0.041 0.000 1.040 188 V HN 0.143 nan 8.190 nan 0.000 0.434 189 D N 0.388 120.771 120.400 -0.030 0.000 2.327 189 D HA 0.189 4.829 4.640 -0.000 0.000 0.205 189 D C 0.213 176.496 176.300 -0.028 0.000 0.989 189 D CA 0.912 54.896 54.000 -0.027 0.000 0.873 189 D CB 0.822 41.610 40.800 -0.019 0.000 0.955 189 D HN 0.638 nan 8.370 nan 0.000 0.515 190 E N 0.905 121.088 120.200 -0.029 0.000 2.314 190 E HA 0.148 4.498 4.350 -0.000 0.000 0.272 190 E C -1.007 175.572 176.600 -0.036 0.000 0.884 190 E CA -0.687 55.695 56.400 -0.030 0.000 0.753 190 E CB 1.803 31.488 29.700 -0.024 0.000 1.213 190 E HN 0.067 nan 8.360 nan 0.000 0.432 191 E N 0.599 120.775 120.200 -0.040 0.000 2.508 191 E HA 0.149 4.499 4.350 -0.000 0.000 0.266 191 E C -0.377 176.193 176.600 -0.049 0.000 1.010 191 E CA -0.166 56.204 56.400 -0.049 0.000 0.955 191 E CB 0.290 29.958 29.700 -0.052 0.000 0.946 191 E HN 0.067 nan 8.360 nan 0.000 0.454 192 V N 2.731 122.610 119.914 -0.058 0.000 2.547 192 V HA 0.235 4.355 4.120 -0.000 0.000 0.299 192 V C 0.029 176.079 176.094 -0.074 0.000 1.040 192 V CA -1.152 61.114 62.300 -0.056 0.000 0.913 192 V CB 1.608 33.400 31.823 -0.050 0.000 0.992 192 V HN 0.586 nan 8.190 nan 0.000 0.449 193 V N 5.590 125.461 119.914 -0.071 0.000 2.406 193 V HA 0.264 4.383 4.120 -0.000 0.000 0.272 193 V C 0.920 176.955 176.094 -0.098 0.000 1.043 193 V CA -0.171 62.074 62.300 -0.092 0.000 0.915 193 V CB 0.995 32.775 31.823 -0.072 0.000 0.988 193 V HN 0.756 nan 8.190 nan 0.000 0.466 194 L N 4.683 125.825 121.223 -0.136 0.000 2.202 194 L HA 0.353 4.693 4.340 -0.000 0.000 0.205 194 L C 0.492 177.288 176.870 -0.123 0.000 1.083 194 L CA 0.804 55.570 54.840 -0.124 0.000 0.790 194 L CB 0.351 42.324 42.059 -0.144 0.000 0.942 194 L HN 0.509 nan 8.230 nan 0.000 0.452 195 V N -0.366 119.447 119.914 -0.168 0.000 3.108 195 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 195 V C -1.793 174.183 176.094 -0.197 0.000 1.436 195 V CA -0.670 61.524 62.300 -0.176 0.000 1.001 195 V CB 2.665 34.360 31.823 -0.213 0.000 1.141 195 V HN 0.172 nan 8.190 nan 0.000 0.443 196 E N 3.724 123.813 120.200 -0.185 0.000 2.238 196 E HA 0.617 4.967 4.350 -0.000 0.000 0.267 196 E C -2.061 174.456 176.600 -0.139 0.000 0.887 196 E CA -0.570 55.785 56.400 -0.075 0.000 0.769 196 E CB 2.818 32.511 29.700 -0.011 0.000 1.187 196 E HN 0.579 nan 8.360 nan 0.000 0.416 197 Y N 0.538 120.991 120.300 0.256 0.000 2.499 197 Y HA 0.301 4.850 4.550 -0.000 0.000 0.347 197 Y C -0.368 175.735 175.900 0.338 0.000 0.987 197 Y CA -0.783 57.495 58.100 0.297 0.000 1.044 197 Y CB 2.162 40.814 38.460 0.319 0.000 1.245 197 Y HN 0.369 nan 8.280 nan 0.000 0.461 198 E N 3.517 124.005 120.200 0.479 0.000 2.255 198 E HA 0.414 4.763 4.350 -0.000 0.000 0.256 198 E C -1.254 175.544 176.600 0.331 0.000 0.887 198 E CA -0.398 56.224 56.400 0.369 0.000 0.782 198 E CB 2.106 31.941 29.700 0.225 0.000 1.214 198 E HN 0.480 nan 8.360 nan 0.000 0.417 199 I N 4.216 125.011 120.570 0.374 0.000 2.291 199 I HA 0.050 4.220 4.170 -0.000 0.000 0.292 199 I C 0.802 177.019 176.117 0.167 0.000 1.064 199 I CA -0.152 61.278 61.300 0.217 0.000 1.269 199 I CB 0.530 38.643 38.000 0.187 0.000 1.418 199 I HN 0.436 nan 8.210 nan 0.000 0.485 200 K N 4.284 124.745 120.400 0.101 0.000 2.352 200 K HA 0.417 4.736 4.320 -0.000 0.000 0.194 200 K C 0.693 177.316 176.600 0.039 0.000 1.038 200 K CA -0.163 56.169 56.287 0.074 0.000 1.023 200 K CB 0.445 32.983 32.500 0.063 0.000 0.840 200 K HN 0.643 nan 8.250 nan 0.000 0.519 201 G N 0.087 108.892 108.800 0.009 0.000 2.495 201 G HA2 0.457 4.417 3.960 -0.000 0.000 0.294 201 G HA3 0.457 4.417 3.960 -0.000 0.000 0.294 201 G C -1.897 172.963 174.900 -0.067 0.000 1.397 201 G CA -0.355 44.736 45.100 -0.016 0.000 0.790 201 G HN 0.347 nan 8.290 nan 0.000 0.486 202 V N -1.712 118.160 119.914 -0.071 0.000 2.733 202 V HA 0.858 4.978 4.120 -0.000 0.000 0.306 202 V C 0.003 176.047 176.094 -0.084 0.000 1.084 202 V CA 0.285 62.516 62.300 -0.114 0.000 0.905 202 V CB 1.174 32.919 31.823 -0.130 0.000 1.010 202 V HN 1.578 nan 8.190 nan 0.000 0.424 203 T N 3.009 117.505 114.554 -0.096 0.000 2.849 203 T HA 0.566 4.916 4.350 -0.000 0.000 0.284 203 T C -0.041 174.625 174.700 -0.057 0.000 1.004 203 T CA -0.246 61.814 62.100 -0.066 0.000 1.021 203 T CB 1.127 69.957 68.868 -0.063 0.000 1.013 203 T HN 0.848 nan 8.240 nan 0.000 0.527 204 K N 2.350 122.728 120.400 -0.037 0.000 2.201 204 K HA 0.317 4.636 4.320 -0.000 0.000 0.278 204 K C -0.518 176.071 176.600 -0.019 0.000 1.027 204 K CA -0.627 55.645 56.287 -0.025 0.000 0.909 204 K CB 1.009 33.500 32.500 -0.016 0.000 1.062 204 K HN 0.677 nan 8.250 nan 0.000 0.465 205 D N 2.070 122.464 120.400 -0.009 0.000 2.426 205 D HA -0.073 4.566 4.640 -0.000 0.000 0.261 205 D C -0.440 175.866 176.300 0.011 0.000 1.245 205 D CA 0.781 54.786 54.000 0.007 0.000 0.917 205 D CB 0.050 40.873 40.800 0.038 0.000 1.123 205 D HN 0.471 nan 8.370 nan 0.000 0.508 206 N N 1.749 120.453 118.700 0.007 0.000 2.453 206 N HA 0.109 4.849 4.740 -0.000 0.000 0.270 206 N C -0.955 174.564 175.510 0.014 0.000 1.195 206 N CA -0.277 52.777 53.050 0.007 0.000 0.902 206 N CB 0.440 38.927 38.487 0.000 0.000 1.186 206 N HN 0.178 nan 8.380 nan 0.000 0.510 207 S N -0.952 114.765 115.700 0.028 0.000 2.606 207 S HA 0.197 4.667 4.470 -0.000 0.000 0.156 207 S C 0.530 175.171 174.600 0.069 0.000 1.308 207 S CA -0.918 57.305 58.200 0.039 0.000 1.228 207 S CB 0.362 63.581 63.200 0.031 0.000 1.568 207 S HN 0.288 nan 8.310 nan 0.000 0.397 208 G N 2.408 111.240 108.800 0.053 0.000 2.620 208 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.328 208 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.328 208 G C -0.114 174.843 174.900 0.094 0.000 0.310 208 G CA 0.489 45.620 45.100 0.053 0.000 1.157 208 G HN 0.798 nan 8.290 nan 0.000 0.395 209 Y N 1.121 121.421 120.300 -0.001 0.000 2.365 209 Y HA 0.419 4.969 4.550 -0.000 0.000 0.340 209 Y C 1.104 177.007 175.900 0.006 0.000 1.016 209 Y CA -1.599 56.503 58.100 0.004 0.000 1.196 209 Y CB 1.268 39.730 38.460 0.003 0.000 1.167 209 Y HN 0.214 nan 8.280 nan 0.000 0.509 210 K N 3.968 124.153 120.400 -0.359 0.000 2.444 210 K HA 0.257 4.577 4.320 -0.000 0.000 0.193 210 K C 1.206 177.489 176.600 -0.529 0.000 1.024 210 K CA 0.827 56.891 56.287 -0.373 0.000 1.077 210 K CB 0.087 32.499 32.500 -0.146 0.000 0.833 210 K HN 1.103 nan 8.250 nan 0.000 0.517 211 G N 0.777 108.940 108.800 -1.063 0.000 2.211 211 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.201 211 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.201 211 G C -0.826 174.010 174.900 -0.106 0.000 0.997 211 G CA -0.288 44.460 45.100 -0.587 0.000 0.652 211 G HN 0.356 nan 8.290 nan 0.000 0.500 212 E N 2.633 122.843 120.200 0.017 0.000 2.480 212 E HA 0.405 4.755 4.350 -0.000 0.000 0.258 212 E C -2.131 174.623 176.600 0.256 0.000 0.984 212 E CA -1.047 55.440 56.400 0.144 0.000 0.930 212 E CB 0.228 30.015 29.700 0.146 0.000 0.936 212 E HN 0.314 nan 8.360 nan 0.000 0.466 213 P HA -0.054 nan 4.420 nan 0.000 0.263 213 P C -0.600 176.879 177.300 0.299 0.000 1.195 213 P CA -0.055 63.171 63.100 0.211 0.000 0.762 213 P CB 0.636 32.369 31.700 0.054 0.000 0.799 214 V N 2.543 122.634 119.914 0.295 0.000 2.540 214 V HA 0.596 4.716 4.120 -0.000 0.000 0.302 214 V C -2.660 173.419 176.094 -0.024 0.000 1.035 214 V CA -3.128 59.269 62.300 0.162 0.000 0.873 214 V CB 1.918 33.736 31.823 -0.009 0.000 0.992 214 V HN 0.293 nan 8.190 nan 0.000 0.428 215 P HA 0.159 nan 4.420 nan 0.000 0.263 215 P C -0.378 176.625 177.300 -0.496 0.000 1.195 215 P CA 0.401 62.989 63.100 -0.854 0.000 0.762 215 P CB 1.251 32.553 31.700 -0.664 0.000 0.799 216 Q N 1.975 121.455 119.800 -0.532 0.000 2.462 216 Q HA 0.086 4.426 4.340 -0.000 0.000 0.224 216 Q C -0.453 175.274 176.000 -0.455 0.000 0.911 216 Q CA 0.603 56.164 55.803 -0.402 0.000 0.925 216 Q CB 0.455 28.941 28.738 -0.420 0.000 1.063 216 Q HN 0.516 nan 8.270 nan 0.000 0.572 217 Y N -0.167 119.747 120.300 -0.644 0.000 2.480 217 Y HA 0.410 4.960 4.550 -0.000 0.000 0.329 217 Y C -1.819 173.841 175.900 -0.400 0.000 1.127 217 Y CA -1.430 56.366 58.100 -0.507 0.000 1.037 217 Y CB 1.494 39.578 38.460 -0.626 0.000 1.320 217 Y HN -0.159 nan 8.280 nan 0.000 0.446 218 V N 1.661 121.205 119.914 -0.617 0.000 2.777 218 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 218 V C -0.679 175.246 176.094 -0.282 0.000 1.112 218 V CA -0.733 61.368 62.300 -0.331 0.000 0.917 218 V CB 1.462 32.848 31.823 -0.729 0.000 1.018 218 V HN 0.785 nan 8.190 nan 0.000 0.426 219 S N 3.406 119.212 115.700 0.176 0.000 2.562 219 S HA 0.416 4.886 4.470 -0.000 0.000 0.281 219 S C 0.208 174.950 174.600 0.237 0.000 1.333 219 S CA -0.269 58.077 58.200 0.244 0.000 1.052 219 S CB 0.478 63.878 63.200 0.334 0.000 0.884 219 S HN 0.899 nan 8.310 nan 0.000 0.506 220 K N 1.854 122.342 120.400 0.146 0.000 2.526 220 K HA 0.424 4.744 4.320 -0.000 0.000 0.256 220 K C -0.599 176.066 176.600 0.109 0.000 1.035 220 K CA -1.085 55.285 56.287 0.138 0.000 1.011 220 K CB 0.216 32.755 32.500 0.065 0.000 1.343 220 K HN 0.355 nan 8.250 nan 0.000 0.510 221 D N 1.054 121.498 120.400 0.073 0.000 2.449 221 D HA 0.060 4.700 4.640 -0.000 0.000 0.236 221 D C 0.160 176.491 176.300 0.052 0.000 1.149 221 D CA 0.740 54.776 54.000 0.060 0.000 0.878 221 D CB 0.323 41.149 40.800 0.044 0.000 1.198 221 D HN 0.514 nan 8.370 nan 0.000 0.446 222 M N -0.937 118.686 119.600 0.038 0.000 2.721 222 M HA 0.515 4.995 4.480 -0.000 0.000 0.271 222 M C -1.291 175.005 176.300 -0.007 0.000 1.259 222 M CA -1.019 54.291 55.300 0.017 0.000 0.835 222 M CB 2.492 35.098 32.600 0.009 0.000 1.689 222 M HN 0.180 nan 8.290 nan 0.000 0.470 223 M N 1.493 121.082 119.600 -0.018 0.000 2.598 223 M HA 0.926 5.406 4.480 -0.000 0.000 0.317 223 M C -1.436 174.813 176.300 -0.085 0.000 1.201 223 M CA -0.382 54.894 55.300 -0.041 0.000 0.971 223 M CB 2.294 34.883 32.600 -0.019 0.000 1.657 223 M HN 0.958 nan 8.290 nan 0.000 0.470 224 A N 2.551 125.297 122.820 -0.123 0.000 2.566 224 A HA 0.548 4.867 4.320 -0.000 0.000 0.297 224 A C -1.604 175.878 177.584 -0.170 0.000 1.059 224 A CA -0.875 51.070 52.037 -0.154 0.000 0.691 224 A CB 1.436 20.311 19.000 -0.209 0.000 1.282 224 A HN 0.779 nan 8.150 nan 0.000 0.401 225 K N 1.279 121.583 120.400 -0.161 0.000 2.205 225 K HA 0.577 4.897 4.320 -0.000 0.000 0.279 225 K C 0.359 176.899 176.600 -0.101 0.000 1.027 225 K CA -0.117 56.074 56.287 -0.161 0.000 0.932 225 K CB 1.603 34.027 32.500 -0.127 0.000 1.032 225 K HN 0.903 nan 8.250 nan 0.000 0.466 226 A N 1.677 124.452 122.820 -0.076 0.000 2.520 226 A HA 0.399 4.719 4.320 -0.000 0.000 0.245 226 A C 1.176 178.750 177.584 -0.017 0.000 1.072 226 A CA 0.901 52.916 52.037 -0.036 0.000 0.761 226 A CB -0.423 18.568 19.000 -0.014 0.000 1.004 226 A HN 0.957 nan 8.150 nan 0.000 0.499 227 G N 2.319 111.116 108.800 -0.006 0.000 2.234 227 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.235 227 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.235 227 G C 0.081 174.981 174.900 0.000 0.000 0.997 227 G CA 0.519 45.624 45.100 0.007 0.000 0.623 227 G HN 0.830 nan 8.290 nan 0.000 0.514 228 D N -0.705 119.682 120.400 -0.021 0.000 2.433 228 D HA 0.534 5.173 4.640 -0.000 0.000 0.255 228 D C 0.511 176.792 176.300 -0.030 0.000 1.226 228 D CA 0.626 54.610 54.000 -0.027 0.000 1.015 228 D CB 1.825 42.596 40.800 -0.047 0.000 1.091 228 D HN 0.758 nan 8.370 nan 0.000 0.527 229 V N -0.382 119.514 119.914 -0.030 0.000 2.398 229 V HA 0.594 4.714 4.120 -0.000 0.000 0.286 229 V C -0.711 175.344 176.094 -0.065 0.000 1.026 229 V CA -0.150 62.138 62.300 -0.020 0.000 0.868 229 V CB 1.299 33.124 31.823 0.003 0.000 0.982 229 V HN 0.480 nan 8.190 nan 0.000 0.443 230 T N 8.548 123.026 114.554 -0.127 0.000 2.895 230 T HA 0.690 5.040 4.350 -0.000 0.000 0.283 230 T C -0.316 174.315 174.700 -0.116 0.000 1.014 230 T CA -0.484 61.464 62.100 -0.253 0.000 1.037 230 T CB 1.394 69.853 68.868 -0.683 0.000 1.006 230 T HN 0.799 nan 8.240 nan 0.000 0.468 231 M N 3.460 123.008 119.600 -0.086 0.000 2.213 231 M HA 0.493 4.973 4.480 -0.000 0.000 0.286 231 M C -1.208 175.072 176.300 -0.033 0.000 1.008 231 M CA -0.731 54.535 55.300 -0.058 0.000 0.937 231 M CB 2.120 34.703 32.600 -0.028 0.000 1.600 231 M HN 0.304 nan 8.290 nan 0.000 0.450 232 I N 3.090 123.610 120.570 -0.084 0.000 2.339 232 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 232 I C -1.126 174.986 176.117 -0.010 0.000 0.994 232 I CA -0.585 60.727 61.300 0.020 0.000 1.191 232 I CB 0.921 38.924 38.000 0.005 0.000 1.343 232 I HN 0.638 nan 8.210 nan 0.000 0.458 233 Y N 4.205 124.599 120.300 0.156 0.000 2.387 233 Y HA 0.356 4.906 4.550 -0.000 0.000 0.336 233 Y C 0.206 176.258 175.900 0.252 0.000 1.067 233 Y CA -0.284 57.916 58.100 0.168 0.000 1.114 233 Y CB 1.944 40.452 38.460 0.079 0.000 1.208 233 Y HN 0.484 nan 8.280 nan 0.000 0.458 234 c N 5.072 123.905 118.600 0.388 0.000 3.418 234 c HA 0.384 4.954 4.570 -0.000 0.000 0.238 234 c C -0.620 173.633 174.090 0.272 0.000 1.205 234 c CA -1.087 55.441 56.329 0.331 0.000 1.376 234 c CB -1.144 41.572 42.510 0.344 0.000 1.826 234 c HN 0.688 nan 8.230 nan 0.000 0.513 235 M N 2.616 122.293 119.600 0.129 0.000 2.069 235 M HA 0.432 4.911 4.480 -0.000 0.000 0.349 235 M C -1.122 175.089 176.300 -0.149 0.000 1.194 235 M CA 0.135 55.434 55.300 -0.002 0.000 1.081 235 M CB 0.485 32.987 32.600 -0.163 0.000 1.500 235 M HN 0.399 nan 8.290 nan 0.000 0.438 236 Y N 0.335 120.593 120.300 -0.070 0.000 2.468 236 Y HA 0.625 5.174 4.550 -0.000 0.000 0.342 236 Y C 0.786 176.670 175.900 -0.026 0.000 1.021 236 Y CA -0.742 57.324 58.100 -0.057 0.000 1.079 236 Y CB 2.110 40.549 38.460 -0.034 0.000 1.226 236 Y HN 0.728 nan 8.280 nan 0.000 0.460 237 G N 1.572 110.446 108.800 0.122 0.000 2.356 237 G HA2 0.503 4.463 3.960 -0.000 0.000 0.312 237 G HA3 0.503 4.463 3.960 -0.000 0.000 0.312 237 G C -0.929 174.096 174.900 0.207 0.000 1.096 237 G CA -0.390 44.782 45.100 0.120 0.000 0.950 237 G HN 0.574 nan 8.290 nan 0.000 0.428 238 S N 1.372 117.189 115.700 0.195 0.000 2.595 238 S HA 0.706 5.176 4.470 -0.000 0.000 0.281 238 S C -0.973 173.711 174.600 0.139 0.000 1.117 238 S CA -1.151 57.163 58.200 0.190 0.000 0.873 238 S CB 2.559 65.829 63.200 0.117 0.000 1.108 238 S HN 0.387 nan 8.310 nan 0.000 0.477 239 N N 2.103 120.848 118.700 0.075 0.000 2.558 239 N HA 0.516 5.255 4.740 -0.000 0.000 0.285 239 N C -3.092 172.405 175.510 -0.021 0.000 1.112 239 N CA -1.307 51.753 53.050 0.016 0.000 0.857 239 N CB 2.083 40.550 38.487 -0.034 0.000 1.376 239 N HN 0.463 nan 8.380 nan 0.000 0.526 240 P HA 0.168 nan 4.420 nan 0.000 0.274 240 P C 0.085 177.409 177.300 0.041 0.000 1.246 240 P CA -0.555 62.559 63.100 0.024 0.000 0.795 240 P CB 0.845 32.559 31.700 0.022 0.000 1.006 241 M N 1.067 120.696 119.600 0.050 0.000 2.260 241 M HA 0.294 4.774 4.480 -0.000 0.000 0.348 241 M C 0.105 176.435 176.300 0.050 0.000 1.342 241 M CA 0.730 56.059 55.300 0.049 0.000 1.040 241 M CB -0.350 32.275 32.600 0.042 0.000 1.810 241 M HN 0.449 nan 8.290 nan 0.000 0.453 242 G N 3.677 112.497 108.800 0.034 0.000 2.441 242 G HA2 0.452 4.412 3.960 -0.000 0.000 0.334 242 G HA3 0.452 4.412 3.960 -0.000 0.000 0.334 242 G C -2.096 172.817 174.900 0.022 0.000 1.161 242 G CA -0.514 44.610 45.100 0.040 0.000 0.935 242 G HN 0.759 nan 8.290 nan 0.000 0.488 243 Y N 1.782 122.061 120.300 -0.035 0.000 2.417 243 Y HA 0.378 4.928 4.550 -0.000 0.000 0.336 243 Y C -1.791 174.042 175.900 -0.111 0.000 0.961 243 Y CA -1.767 56.303 58.100 -0.050 0.000 1.215 243 Y CB 1.594 40.033 38.460 -0.035 0.000 1.120 243 Y HN 0.319 nan 8.280 nan 0.000 0.499 244 P HA 0.011 nan 4.420 nan 0.000 0.268 244 P C -0.963 176.151 177.300 -0.310 0.000 1.208 244 P CA 0.158 63.112 63.100 -0.243 0.000 0.777 244 P CB 0.640 32.117 31.700 -0.373 0.000 0.875 245 N N 0.815 119.263 118.700 -0.420 0.000 2.405 245 N HA 0.390 5.130 4.740 -0.000 0.000 0.299 245 N C -1.219 173.854 175.510 -0.728 0.000 1.075 245 N CA -0.468 52.310 53.050 -0.452 0.000 0.884 245 N CB 0.690 38.994 38.487 -0.305 0.000 1.194 245 N HN 0.359 nan 8.380 nan 0.000 0.491 246 Y N 1.602 121.610 120.300 -0.487 0.000 2.364 246 Y HA 0.492 5.042 4.550 -0.000 0.000 0.340 246 Y C -0.929 174.625 175.900 -0.576 0.000 0.975 246 Y CA -0.566 57.328 58.100 -0.345 0.000 1.089 246 Y CB 0.936 39.312 38.460 -0.140 0.000 1.192 246 Y HN 0.372 nan 8.280 nan 0.000 0.454 247 F N 2.132 122.212 119.950 0.216 0.000 2.540 247 F HA 0.439 4.965 4.527 -0.000 0.000 0.317 247 F C -0.183 175.635 175.800 0.031 0.000 1.104 247 F CA -1.353 56.705 58.000 0.098 0.000 0.913 247 F CB 1.949 40.971 39.000 0.038 0.000 1.170 247 F HN 0.186 nan 8.300 nan 0.000 0.450 248 K N 3.294 123.748 120.400 0.089 0.000 2.347 248 K HA 0.255 4.574 4.320 -0.000 0.000 0.262 248 K C -0.152 176.358 176.600 -0.150 0.000 1.052 248 K CA -0.144 55.975 56.287 -0.279 0.000 0.946 248 K CB 0.151 32.459 32.500 -0.320 0.000 1.220 248 K HN 0.781 nan 8.250 nan 0.000 0.450 249 N N 2.975 121.587 118.700 -0.148 0.000 2.741 249 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 249 N C 0.588 176.073 175.510 -0.041 0.000 1.112 249 N CA 1.463 54.463 53.050 -0.083 0.000 0.750 249 N CB -1.154 37.280 38.487 -0.088 0.000 1.119 249 N HN 1.047 nan 8.380 nan 0.000 0.561 250 G N -1.115 107.680 108.800 -0.007 0.000 2.376 250 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.208 250 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.208 250 G C -0.017 174.900 174.900 0.028 0.000 1.032 250 G CA 0.387 45.452 45.100 -0.059 0.000 0.641 250 G HN 0.655 nan 8.290 nan 0.000 0.503 251 K N 1.479 121.940 120.400 0.102 0.000 2.202 251 K HA 0.557 4.877 4.320 -0.000 0.000 0.264 251 K C -0.120 176.682 176.600 0.337 0.000 1.010 251 K CA -0.118 56.267 56.287 0.164 0.000 0.940 251 K CB 1.081 33.629 32.500 0.081 0.000 0.983 251 K HN 0.189 nan 8.250 nan 0.000 0.475 252 D N 0.758 121.346 120.400 0.312 0.000 2.399 252 D HA 0.025 4.664 4.640 -0.000 0.000 0.241 252 D C -0.130 176.201 176.300 0.051 0.000 1.133 252 D CA -0.310 53.797 54.000 0.178 0.000 0.890 252 D CB 0.906 41.777 40.800 0.119 0.000 1.201 252 D HN 0.308 nan 8.370 nan 0.000 0.432 253 V N 2.517 122.406 119.914 -0.043 0.000 3.440 253 V HA 0.087 4.207 4.120 -0.000 0.000 0.301 253 V C 1.309 177.376 176.094 -0.044 0.000 1.555 253 V CA -0.487 61.804 62.300 -0.015 0.000 1.095 253 V CB -0.086 31.763 31.823 0.044 0.000 0.936 253 V HN 0.496 nan 8.190 nan 0.000 0.452 254 N N 2.222 120.898 118.700 -0.040 0.000 2.223 254 N HA -0.021 4.719 4.740 -0.000 0.000 0.185 254 N C 1.569 177.098 175.510 0.032 0.000 1.016 254 N CA 1.397 54.441 53.050 -0.010 0.000 0.863 254 N CB -0.144 38.342 38.487 -0.002 0.000 0.983 254 N HN 0.664 nan 8.380 nan 0.000 0.429 255 G N 0.748 109.567 108.800 0.032 0.000 2.578 255 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.275 255 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.275 255 G C -0.340 174.623 174.900 0.105 0.000 1.271 255 G CA 0.389 45.513 45.100 0.039 0.000 0.941 255 G HN 0.486 nan 8.290 nan 0.000 0.564 256 N N 0.773 119.507 118.700 0.056 0.000 2.469 256 N HA 0.618 5.357 4.740 -0.000 0.000 0.286 256 N C -1.717 173.798 175.510 0.008 0.000 1.275 256 N CA -0.900 52.135 53.050 -0.025 0.000 0.790 256 N CB 2.274 40.715 38.487 -0.078 0.000 1.446 256 N HN 0.298 nan 8.380 nan 0.000 0.501 257 P HA -0.153 nan 4.420 nan 0.000 0.227 257 P C -0.260 177.041 177.300 0.001 0.000 1.145 257 P CA 1.521 64.625 63.100 0.008 0.000 0.769 257 P CB 0.190 31.865 31.700 -0.042 0.000 0.769 258 E N -1.301 118.890 120.200 -0.015 0.000 3.029 258 E HA 0.192 4.542 4.350 -0.000 0.000 0.196 258 E C -0.548 176.042 176.600 -0.016 0.000 0.973 258 E CA -0.334 56.058 56.400 -0.015 0.000 1.242 258 E CB -0.367 29.322 29.700 -0.019 0.000 1.056 258 E HN -0.004 nan 8.360 nan 0.000 0.469 259 D N 0.959 121.348 120.400 -0.018 0.000 2.466 259 D HA 0.280 4.920 4.640 -0.000 0.000 0.262 259 D C 1.052 177.332 176.300 -0.033 0.000 1.177 259 D CA -0.605 53.380 54.000 -0.025 0.000 1.035 259 D CB 1.355 42.136 40.800 -0.031 0.000 1.105 259 D HN -0.070 nan 8.370 nan 0.000 0.551 260 R N -0.286 120.193 120.500 -0.034 0.000 2.066 260 R HA 0.103 4.442 4.340 -0.000 0.000 0.232 260 R C 0.266 176.516 176.300 -0.083 0.000 1.131 260 R CA 0.855 56.937 56.100 -0.030 0.000 0.955 260 R CB 0.090 30.387 30.300 -0.005 0.000 0.851 260 R HN 0.406 nan 8.270 nan 0.000 0.432 261 I N 0.386 120.862 120.570 -0.158 0.000 2.378 261 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 261 I C -0.326 175.640 176.117 -0.252 0.000 0.992 261 I CA -0.389 60.705 61.300 -0.344 0.000 1.154 261 I CB 2.090 39.766 38.000 -0.541 0.000 1.315 261 I HN -0.037 nan 8.210 nan 0.000 0.448 262 T N 4.045 118.444 114.554 -0.258 0.000 2.886 262 T HA 0.331 4.681 4.350 -0.000 0.000 0.330 262 T C 0.113 174.688 174.700 -0.207 0.000 1.488 262 T CA -0.758 61.249 62.100 -0.154 0.000 1.054 262 T CB 1.279 70.140 68.868 -0.011 0.000 1.348 262 T HN 0.772 nan 8.240 nan 0.000 0.489 263 R N 1.396 121.772 120.500 -0.206 0.000 2.317 263 R HA 0.275 4.615 4.340 -0.000 0.000 0.208 263 R C 0.387 176.558 176.300 -0.214 0.000 0.914 263 R CA 0.271 56.231 56.100 -0.233 0.000 1.060 263 R CB -0.179 30.083 30.300 -0.062 0.000 1.015 263 R HN 0.452 nan 8.270 nan 0.000 0.498 264 H N 1.909 120.992 119.070 0.022 0.000 2.882 264 H HA 0.172 4.728 4.556 -0.000 0.000 0.258 264 H C -0.561 174.771 175.328 0.005 0.000 1.579 264 H CA -0.218 55.858 56.048 0.047 0.000 1.340 264 H CB 0.088 29.863 29.762 0.021 0.000 1.645 264 H HN 0.536 nan 8.280 nan 0.000 0.541 265 N N 1.200 119.936 118.700 0.059 0.000 2.466 265 N HA 0.075 4.814 4.740 -0.000 0.000 0.272 265 N C -0.112 175.410 175.510 0.019 0.000 1.455 265 N CA -0.651 52.410 53.050 0.019 0.000 0.875 265 N CB 0.710 39.175 38.487 -0.036 0.000 1.372 265 N HN 0.020 nan 8.380 nan 0.000 0.492 266 R N -0.614 119.917 120.500 0.051 0.000 3.531 266 R HA -0.119 4.221 4.340 -0.000 0.000 0.280 266 R C -0.292 176.017 176.300 0.014 0.000 1.130 266 R CA 1.393 57.517 56.100 0.041 0.000 0.757 266 R CB -3.323 26.990 30.300 0.023 0.000 1.218 266 R HN 0.718 nan 8.270 nan 0.000 0.454 267 T N -4.740 109.811 114.554 -0.004 0.000 3.170 267 T HA 0.195 4.545 4.350 -0.000 0.000 0.288 267 T C 0.403 175.040 174.700 -0.105 0.000 0.992 267 T CA 0.227 62.307 62.100 -0.034 0.000 0.909 267 T CB 0.582 69.428 68.868 -0.037 0.000 1.133 267 T HN 0.192 nan 8.240 nan 0.000 0.530 268 S N 0.973 116.595 115.700 -0.131 0.000 3.641 268 S HA -0.104 4.365 4.470 -0.000 0.000 0.346 268 S C 1.680 175.709 174.600 -0.952 0.000 1.074 268 S CA 0.761 58.684 58.200 -0.462 0.000 1.026 268 S CB -2.233 60.759 63.200 -0.348 0.000 0.908 268 S HN 2.021 nan 8.310 nan 0.000 0.479 269 G N 0.402 108.941 108.800 -0.435 0.000 2.155 269 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.257 269 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.257 269 G C 0.491 175.370 174.900 -0.035 0.000 0.983 269 G CA 0.902 45.892 45.100 -0.184 0.000 0.676 269 G HN 0.673 nan 8.290 nan 0.000 0.528 270 K N -0.599 119.752 120.400 -0.082 0.000 2.459 270 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 270 K C 1.174 177.794 176.600 0.034 0.000 1.030 270 K CA 0.504 56.810 56.287 0.032 0.000 1.026 270 K CB 0.351 32.871 32.500 0.034 0.000 0.809 270 K HN 0.420 nan 8.250 nan 0.000 0.504 271 R N 0.916 121.351 120.500 -0.107 0.000 2.548 271 R HA 0.238 4.578 4.340 -0.000 0.000 0.280 271 R C -1.973 174.065 176.300 -0.437 0.000 1.061 271 R CA -0.768 55.087 56.100 -0.408 0.000 0.915 271 R CB 1.088 30.959 30.300 -0.715 0.000 1.210 271 R HN -0.057 nan 8.270 nan 0.000 0.442 272 L N 5.639 126.483 121.223 -0.631 0.000 2.265 272 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 272 L C -1.465 175.183 176.870 -0.370 0.000 1.033 272 L CA -0.401 53.997 54.840 -0.737 0.000 0.814 272 L CB 1.247 42.638 42.059 -1.114 0.000 1.203 272 L HN 0.667 nan 8.230 nan 0.000 0.423 273 L N 5.298 126.347 121.223 -0.290 0.000 2.296 273 L HA 0.600 4.940 4.340 -0.000 0.000 0.286 273 L C -1.289 175.544 176.870 -0.061 0.000 1.023 273 L CA -0.051 54.732 54.840 -0.095 0.000 0.812 273 L CB 0.902 42.902 42.059 -0.099 0.000 1.223 273 L HN 0.465 nan 8.230 nan 0.000 0.421 274 F N 4.339 124.200 119.950 -0.150 0.000 2.313 274 F HA 0.412 4.939 4.527 -0.000 0.000 0.369 274 F C 1.176 176.933 175.800 -0.072 0.000 1.109 274 F CA -0.792 57.146 58.000 -0.104 0.000 1.132 274 F CB 1.051 39.988 39.000 -0.106 0.000 1.291 274 F HN 0.501 nan 8.300 nan 0.000 0.496 275 K N 0.311 120.764 120.400 0.088 0.000 2.218 275 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 275 K C 0.667 177.302 176.600 0.059 0.000 1.046 275 K CA 1.209 57.526 56.287 0.050 0.000 0.933 275 K CB 0.016 32.529 32.500 0.021 0.000 0.728 275 K HN 0.578 nan 8.250 nan 0.000 0.454 276 T N -0.514 114.094 114.554 0.090 0.000 3.435 276 T HA 0.149 4.499 4.350 -0.000 0.000 0.344 276 T C -1.178 173.583 174.700 0.102 0.000 1.211 276 T CA -0.878 61.263 62.100 0.068 0.000 1.104 276 T CB 1.069 69.964 68.868 0.045 0.000 1.196 276 T HN -0.073 nan 8.240 nan 0.000 0.471 277 T N 5.560 120.146 114.554 0.053 0.000 2.869 277 T HA 0.659 5.009 4.350 -0.000 0.000 0.295 277 T C -0.524 174.199 174.700 0.040 0.000 0.987 277 T CA -0.629 61.493 62.100 0.036 0.000 1.109 277 T CB 0.726 69.527 68.868 -0.112 0.000 0.932 277 T HN 0.396 nan 8.240 nan 0.000 0.518 278 L N 4.059 125.325 121.223 0.072 0.000 2.333 278 L HA 0.453 4.792 4.340 -0.000 0.000 0.263 278 L C -1.776 175.128 176.870 0.056 0.000 1.014 278 L CA -2.778 52.098 54.840 0.059 0.000 0.820 278 L CB 1.633 43.737 42.059 0.075 0.000 1.352 278 L HN 0.283 nan 8.230 nan 0.000 0.421 279 P HA -0.134 nan 4.420 nan 0.000 0.219 279 P C 0.767 178.104 177.300 0.061 0.000 1.146 279 P CA 1.004 64.128 63.100 0.040 0.000 0.808 279 P CB 0.283 32.002 31.700 0.031 0.000 0.779 280 E N -0.539 119.704 120.200 0.072 0.000 2.409 280 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 280 E C 0.685 177.360 176.600 0.127 0.000 1.024 280 E CA 0.886 57.335 56.400 0.082 0.000 0.861 280 E CB -0.875 28.869 29.700 0.072 0.000 0.788 280 E HN 0.366 nan 8.360 nan 0.000 0.521 281 D N 1.369 121.872 120.400 0.172 0.000 2.363 281 D HA -0.043 4.597 4.640 -0.000 0.000 0.220 281 D C 0.517 177.010 176.300 0.321 0.000 0.994 281 D CA 0.277 54.462 54.000 0.308 0.000 0.890 281 D CB -0.152 40.870 40.800 0.369 0.000 0.906 281 D HN 0.342 nan 8.370 nan 0.000 0.530 282 E N 0.283 120.592 120.200 0.181 0.000 2.452 282 E HA 0.325 4.675 4.350 -0.000 0.000 0.261 282 E C 0.391 177.077 176.600 0.144 0.000 0.987 282 E CA 0.106 56.600 56.400 0.156 0.000 0.926 282 E CB 0.355 30.106 29.700 0.085 0.000 0.934 282 E HN 0.170 nan 8.360 nan 0.000 0.452 283 G N 1.298 110.187 108.800 0.149 0.000 2.324 283 G HA2 0.162 4.122 3.960 -0.000 0.000 0.293 283 G HA3 0.162 4.122 3.960 -0.000 0.000 0.293 283 G C -1.516 173.384 174.900 -0.000 0.000 1.297 283 G CA -0.530 44.573 45.100 0.005 0.000 0.853 283 G HN 0.464 nan 8.290 nan 0.000 0.535 284 V N 1.037 120.889 119.914 -0.104 0.000 2.348 284 V HA 0.472 4.592 4.120 -0.000 0.000 0.270 284 V C -0.766 175.249 176.094 -0.133 0.000 1.037 284 V CA -0.555 61.729 62.300 -0.027 0.000 0.872 284 V CB 0.336 32.150 31.823 -0.014 0.000 1.002 284 V HN 0.521 nan 8.190 nan 0.000 0.464 285 Y N 2.555 122.927 120.300 0.121 0.000 2.308 285 Y HA 0.565 5.114 4.550 -0.000 0.000 0.329 285 Y C 0.949 176.955 175.900 0.177 0.000 1.111 285 Y CA -0.272 57.934 58.100 0.176 0.000 1.179 285 Y CB 1.645 40.233 38.460 0.214 0.000 1.201 285 Y HN 0.587 nan 8.280 nan 0.000 0.483 286 T N 2.619 117.369 114.554 0.328 0.000 2.887 286 T HA 0.562 4.911 4.350 -0.000 0.000 0.288 286 T C -0.971 173.928 174.700 0.331 0.000 1.021 286 T CA -0.775 61.496 62.100 0.285 0.000 1.000 286 T CB 0.932 69.937 68.868 0.228 0.000 1.034 286 T HN 0.821 nan 8.240 nan 0.000 0.467 287 c N 2.544 121.284 118.600 0.234 0.000 2.698 287 c HA 0.900 5.470 4.570 -0.000 0.000 0.309 287 c C -1.046 173.051 174.090 0.012 0.000 1.186 287 c CA -0.780 55.563 56.329 0.024 0.000 1.474 287 c CB 1.126 43.605 42.510 -0.052 0.000 2.020 287 c HN 1.071 nan 8.230 nan 0.000 0.474 288 E N 2.659 122.809 120.200 -0.082 0.000 2.256 288 E HA 0.674 5.024 4.350 -0.000 0.000 0.268 288 E C -1.657 174.832 176.600 -0.185 0.000 0.877 288 E CA -0.728 55.622 56.400 -0.083 0.000 0.757 288 E CB 2.102 31.831 29.700 0.048 0.000 1.183 288 E HN 0.598 nan 8.360 nan 0.000 0.418 289 V N 2.332 122.079 119.914 -0.279 0.000 2.378 289 V HA 0.332 4.451 4.120 -0.000 0.000 0.288 289 V C -0.844 175.144 176.094 -0.178 0.000 1.016 289 V CA -0.687 61.447 62.300 -0.278 0.000 0.840 289 V CB 1.252 32.779 31.823 -0.494 0.000 0.994 289 V HN 0.734 nan 8.190 nan 0.000 0.431 290 D N 3.902 124.248 120.400 -0.090 0.000 2.492 290 D HA 0.394 5.034 4.640 -0.000 0.000 0.248 290 D C 0.110 176.397 176.300 -0.022 0.000 1.101 290 D CA -0.426 53.545 54.000 -0.049 0.000 0.840 290 D CB 1.647 42.432 40.800 -0.025 0.000 1.209 290 D HN 0.591 nan 8.370 nan 0.000 0.524 291 N N 2.921 121.612 118.700 -0.015 0.000 2.365 291 N HA 0.219 4.959 4.740 -0.000 0.000 0.257 291 N C 1.145 176.653 175.510 -0.003 0.000 1.287 291 N CA 0.193 53.243 53.050 0.001 0.000 0.882 291 N CB 0.595 39.087 38.487 0.008 0.000 1.250 291 N HN 0.597 nan 8.380 nan 0.000 0.507 292 G N 0.611 109.407 108.800 -0.006 0.000 5.229 292 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.250 292 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.250 292 G C -0.150 174.743 174.900 -0.011 0.000 1.380 292 G CA 0.320 45.416 45.100 -0.007 0.000 0.933 292 G HN 0.375 nan 8.290 nan 0.000 0.731 293 V N 3.306 123.210 119.914 -0.017 0.000 2.625 293 V HA 0.360 4.479 4.120 -0.000 0.000 0.305 293 V C 1.719 177.807 176.094 -0.010 0.000 1.055 293 V CA 1.568 63.854 62.300 -0.024 0.000 1.209 293 V CB -0.263 31.530 31.823 -0.050 0.000 0.877 293 V HN 2.485 nan 8.190 nan 0.000 0.489 294 G N 3.363 112.159 108.800 -0.006 0.000 2.645 294 G HA2 0.046 4.006 3.960 -0.000 0.000 0.246 294 G HA3 0.046 4.006 3.960 -0.000 0.000 0.246 294 G C -0.040 174.864 174.900 0.006 0.000 1.322 294 G CA 0.014 45.118 45.100 0.007 0.000 0.898 294 G HN 1.341 nan 8.290 nan 0.000 0.573 295 K N 1.831 122.239 120.400 0.013 0.000 2.205 295 K HA 0.755 5.075 4.320 -0.000 0.000 0.279 295 K C -1.289 175.309 176.600 -0.004 0.000 1.027 295 K CA -0.701 55.590 56.287 0.006 0.000 0.932 295 K CB 0.410 32.917 32.500 0.012 0.000 1.032 295 K HN 0.837 nan 8.250 nan 0.000 0.466 296 P HA 0.131 nan 4.420 nan 0.000 0.269 296 P C -0.933 176.334 177.300 -0.054 0.000 1.209 296 P CA -0.266 62.808 63.100 -0.044 0.000 0.776 296 P CB 0.790 32.469 31.700 -0.034 0.000 0.876 297 Q N 1.531 121.256 119.800 -0.125 0.000 2.266 297 Q HA 0.475 4.815 4.340 -0.000 0.000 0.261 297 Q C -0.254 175.674 176.000 -0.120 0.000 0.985 297 Q CA -0.390 55.335 55.803 -0.131 0.000 0.873 297 Q CB 2.365 30.947 28.738 -0.260 0.000 1.306 297 Q HN 0.404 nan 8.270 nan 0.000 0.447 298 K N 0.717 121.120 120.400 0.005 0.000 2.385 298 K HA 0.565 4.885 4.320 -0.000 0.000 0.248 298 K C -1.596 175.127 176.600 0.206 0.000 0.955 298 K CA -0.638 55.691 56.287 0.069 0.000 0.816 298 K CB 1.645 34.177 32.500 0.052 0.000 1.250 298 K HN 0.621 nan 8.250 nan 0.000 0.434 299 H N -0.229 118.902 119.070 0.102 0.000 3.038 299 H HA 0.460 5.016 4.556 -0.000 0.000 0.362 299 H C -1.612 173.803 175.328 0.144 0.000 1.167 299 H CA -0.277 55.853 56.048 0.137 0.000 1.197 299 H CB 1.764 31.644 29.762 0.197 0.000 1.840 299 H HN 0.506 nan 8.280 nan 0.000 0.540 300 S N 2.647 118.067 115.700 -0.467 0.000 2.709 300 S HA 0.853 5.323 4.470 -0.000 0.000 0.302 300 S C -1.413 172.994 174.600 -0.322 0.000 1.127 300 S CA -0.380 57.679 58.200 -0.236 0.000 0.905 300 S CB 1.683 64.827 63.200 -0.093 0.000 1.151 300 S HN 0.755 nan 8.310 nan 0.000 0.510 301 L N -1.501 119.688 121.223 -0.057 0.000 2.921 301 L HA 0.670 5.010 4.340 -0.000 0.000 0.261 301 L C -1.765 175.159 176.870 0.091 0.000 0.984 301 L CA -1.007 53.841 54.840 0.013 0.000 0.951 301 L CB 1.497 43.605 42.059 0.081 0.000 1.495 301 L HN 0.424 nan 8.230 nan 0.000 0.414 302 K N 1.439 121.887 120.400 0.081 0.000 2.293 302 K HA 0.682 5.001 4.320 -0.000 0.000 0.267 302 K C -1.298 175.365 176.600 0.105 0.000 1.010 302 K CA -0.582 55.764 56.287 0.098 0.000 0.875 302 K CB 1.572 34.107 32.500 0.060 0.000 1.106 302 K HN 0.636 nan 8.250 nan 0.000 0.450 303 L N 3.820 125.141 121.223 0.163 0.000 2.260 303 L HA 0.386 4.725 4.340 -0.000 0.000 0.289 303 L C -0.999 175.917 176.870 0.078 0.000 1.057 303 L CA 0.458 55.359 54.840 0.101 0.000 0.811 303 L CB 1.138 43.266 42.059 0.116 0.000 1.184 303 L HN 0.564 nan 8.230 nan 0.000 0.429 304 T N 4.522 119.090 114.554 0.023 0.000 2.779 304 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 304 T C -0.350 174.337 174.700 -0.021 0.000 0.987 304 T CA -0.520 61.591 62.100 0.018 0.000 0.966 304 T CB 1.429 70.310 68.868 0.021 0.000 0.933 304 T HN 0.316 nan 8.240 nan 0.000 0.442 305 V N 4.467 124.374 119.914 -0.012 0.000 2.394 305 V HA 0.607 4.727 4.120 -0.000 0.000 0.282 305 V C 0.496 176.565 176.094 -0.042 0.000 1.031 305 V CA -0.565 61.709 62.300 -0.044 0.000 0.881 305 V CB 1.148 32.957 31.823 -0.023 0.000 0.982 305 V HN 0.847 nan 8.190 nan 0.000 0.451 306 V N 2.240 122.095 119.914 -0.098 0.000 3.182 306 V HA 1.064 5.184 4.120 -0.000 0.000 0.311 306 V C -0.273 175.753 176.094 -0.112 0.000 1.221 306 V CA -0.443 61.793 62.300 -0.106 0.000 1.060 306 V CB 2.176 33.843 31.823 -0.261 0.000 1.164 306 V HN 1.060 nan 8.190 nan 0.000 0.466 307 S N -0.070 115.601 115.700 -0.048 0.000 2.558 307 S HA 0.808 5.278 4.470 -0.000 0.000 0.277 307 S C -0.472 174.181 174.600 0.089 0.000 1.143 307 S CA -0.154 58.044 58.200 -0.004 0.000 0.865 307 S CB 1.025 64.233 63.200 0.013 0.000 1.102 307 S HN 2.394 nan 8.310 nan 0.000 0.454 308 A N 3.002 125.875 122.820 0.089 0.000 2.296 308 A HA 0.795 5.114 4.320 -0.000 0.000 0.264 308 A C -2.436 175.196 177.584 0.080 0.000 1.097 308 A CA -1.598 50.512 52.037 0.122 0.000 0.811 308 A CB -0.698 18.375 19.000 0.120 0.000 1.072 308 A HN 0.733 nan 8.150 nan 0.000 0.495 309 P HA 0.080 nan 4.420 nan 0.000 0.264 309 P C -0.802 176.511 177.300 0.022 0.000 1.183 309 P CA 0.276 63.373 63.100 -0.006 0.000 0.763 309 P CB 0.398 32.066 31.700 -0.054 0.000 0.807 310 K N 3.153 123.535 120.400 -0.030 0.000 2.376 310 K HA 0.273 4.593 4.320 -0.000 0.000 0.257 310 K C -0.994 175.590 176.600 -0.026 0.000 0.939 310 K CA -0.828 55.481 56.287 0.037 0.000 0.809 310 K CB 1.008 33.529 32.500 0.036 0.000 1.121 310 K HN 0.353 nan 8.250 nan 0.000 0.425 311 Y N 2.301 122.617 120.300 0.028 0.000 2.556 311 Y HA 0.022 4.572 4.550 -0.000 0.000 0.352 311 Y C 1.339 177.220 175.900 -0.030 0.000 1.006 311 Y CA -0.019 58.076 58.100 -0.009 0.000 1.277 311 Y CB 1.079 39.498 38.460 -0.068 0.000 1.136 311 Y HN 0.706 nan 8.280 nan 0.000 0.523 312 E N 1.346 121.595 120.200 0.082 0.000 2.338 312 E HA -0.085 4.264 4.350 -0.000 0.000 0.197 312 E C -0.050 176.586 176.600 0.059 0.000 1.007 312 E CA 0.958 57.390 56.400 0.054 0.000 0.849 312 E CB 0.287 30.005 29.700 0.031 0.000 0.774 312 E HN 0.523 nan 8.360 nan 0.000 0.506 313 Q N 0.408 120.266 119.800 0.098 0.000 3.258 313 Q HA 0.134 4.474 4.340 -0.000 0.000 0.214 313 Q C -1.353 174.699 176.000 0.087 0.000 0.873 313 Q CA -0.248 55.599 55.803 0.074 0.000 0.752 313 Q CB 1.445 30.229 28.738 0.077 0.000 1.396 313 Q HN -0.022 nan 8.270 nan 0.000 0.463 314 K N 2.682 123.058 120.400 -0.040 0.000 2.416 314 K HA 0.195 4.515 4.320 -0.000 0.000 0.283 314 K C -2.261 174.256 176.600 -0.138 0.000 1.037 314 K CA -1.285 54.860 56.287 -0.237 0.000 0.995 314 K CB 0.494 32.703 32.500 -0.485 0.000 0.938 314 K HN 0.124 nan 8.250 nan 0.000 0.475 315 P HA -0.098 nan 4.420 nan 0.000 0.266 315 P C -0.916 176.368 177.300 -0.027 0.000 1.186 315 P CA 0.326 63.428 63.100 0.004 0.000 0.767 315 P CB 0.455 32.179 31.700 0.040 0.000 0.820 316 E N 1.816 122.022 120.200 0.010 0.000 2.383 316 E HA 0.001 4.351 4.350 -0.000 0.000 0.264 316 E C 1.200 177.807 176.600 0.010 0.000 1.050 316 E CA -0.394 56.003 56.400 -0.004 0.000 0.896 316 E CB 0.459 30.159 29.700 0.000 0.000 0.982 316 E HN 0.250 nan 8.360 nan 0.000 0.424 317 K N 0.687 121.090 120.400 0.005 0.000 2.097 317 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 317 K C 0.424 177.038 176.600 0.023 0.000 1.049 317 K CA 0.683 56.988 56.287 0.031 0.000 0.933 317 K CB 0.044 32.564 32.500 0.034 0.000 0.717 317 K HN 0.326 nan 8.250 nan 0.000 0.442 318 V N 0.036 119.941 119.914 -0.016 0.000 3.077 318 V HA 0.435 4.555 4.120 -0.000 0.000 0.299 318 V C -1.899 174.139 176.094 -0.093 0.000 1.276 318 V CA -0.918 61.329 62.300 -0.090 0.000 0.993 318 V CB 2.189 33.911 31.823 -0.169 0.000 1.076 318 V HN 0.018 nan 8.190 nan 0.000 0.434 319 I N 5.553 126.045 120.570 -0.129 0.000 2.512 319 I HA 0.509 4.679 4.170 -0.000 0.000 0.287 319 I C -1.004 175.032 176.117 -0.136 0.000 1.069 319 I CA -0.829 60.413 61.300 -0.096 0.000 1.056 319 I CB 2.224 40.192 38.000 -0.053 0.000 1.229 319 I HN 0.373 nan 8.210 nan 0.000 0.429 320 V N 7.014 126.864 119.914 -0.107 0.000 2.384 320 V HA 0.575 4.695 4.120 -0.000 0.000 0.287 320 V C -0.040 176.033 176.094 -0.034 0.000 1.020 320 V CA -0.563 61.688 62.300 -0.083 0.000 0.850 320 V CB 1.807 33.609 31.823 -0.035 0.000 0.987 320 V HN 0.529 nan 8.190 nan 0.000 0.436 321 V N 1.523 121.420 119.914 -0.027 0.000 3.141 321 V HA 1.010 5.130 4.120 -0.000 0.000 0.312 321 V C -0.253 175.838 176.094 -0.006 0.000 1.157 321 V CA -0.925 61.365 62.300 -0.018 0.000 1.041 321 V CB 1.763 33.568 31.823 -0.029 0.000 1.071 321 V HN 0.838 nan 8.190 nan 0.000 0.441 322 K N 0.599 120.996 120.400 -0.005 0.000 2.183 322 K HA 0.612 4.931 4.320 -0.000 0.000 0.274 322 K C 0.052 176.650 176.600 -0.004 0.000 1.009 322 K CA -0.351 55.936 56.287 0.000 0.000 0.888 322 K CB 1.111 33.612 32.500 0.002 0.000 1.078 322 K HN 1.153 nan 8.250 nan 0.000 0.459 323 Q N 0.853 120.653 119.800 0.000 0.000 2.687 323 Q HA 0.204 4.544 4.340 -0.000 0.000 0.341 323 Q C 1.113 177.109 176.000 -0.007 0.000 1.074 323 Q CA 2.441 58.243 55.803 -0.002 0.000 1.115 323 Q CB -0.382 28.358 28.738 0.003 0.000 0.996 323 Q HN 1.271 nan 8.270 nan 0.000 0.397 324 G N 2.486 111.278 108.800 -0.013 0.000 2.981 324 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.199 324 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.199 324 G C -0.550 174.337 174.900 -0.022 0.000 1.586 324 G CA -0.083 45.008 45.100 -0.015 0.000 1.162 324 G HN 0.724 nan 8.290 nan 0.000 0.538 325 Q N 1.558 121.346 119.800 -0.021 0.000 2.539 325 Q HA 0.398 4.738 4.340 -0.000 0.000 0.268 325 Q C -1.042 174.935 176.000 -0.039 0.000 1.109 325 Q CA 0.909 56.696 55.803 -0.027 0.000 0.968 325 Q CB 0.207 28.930 28.738 -0.024 0.000 1.309 325 Q HN 0.580 nan 8.270 nan 0.000 0.497 326 D N 0.411 120.784 120.400 -0.045 0.000 2.233 326 D HA 0.365 5.005 4.640 -0.000 0.000 0.240 326 D C -0.701 175.556 176.300 -0.071 0.000 1.074 326 D CA -0.539 53.423 54.000 -0.062 0.000 0.838 326 D CB 1.385 42.149 40.800 -0.060 0.000 1.124 326 D HN 0.353 nan 8.370 nan 0.000 0.475 327 V N 0.254 120.110 119.914 -0.096 0.000 2.713 327 V HA 0.712 4.832 4.120 -0.000 0.000 0.307 327 V C 0.191 176.204 176.094 -0.134 0.000 1.052 327 V CA -0.667 61.569 62.300 -0.106 0.000 0.967 327 V CB 1.786 33.536 31.823 -0.122 0.000 1.019 327 V HN 0.536 nan 8.190 nan 0.000 0.459 328 T N 4.122 118.609 114.554 -0.111 0.000 3.009 328 T HA 0.499 4.849 4.350 -0.000 0.000 0.346 328 T C -0.355 174.294 174.700 -0.086 0.000 1.092 328 T CA -0.037 61.996 62.100 -0.113 0.000 1.080 328 T CB 0.328 69.152 68.868 -0.073 0.000 1.037 328 T HN 0.502 nan 8.240 nan 0.000 0.487 329 I N 6.993 127.489 120.570 -0.124 0.000 2.483 329 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 329 I C -1.706 174.464 176.117 0.088 0.000 1.112 329 I CA -1.649 59.642 61.300 -0.016 0.000 1.350 329 I CB 0.201 38.190 38.000 -0.019 0.000 1.419 329 I HN 0.295 nan 8.210 nan 0.000 0.523 330 P HA 0.166 nan 4.420 nan 0.000 0.274 330 P C -0.722 176.711 177.300 0.222 0.000 1.237 330 P CA -0.468 62.709 63.100 0.128 0.000 0.793 330 P CB 1.366 33.108 31.700 0.071 0.000 0.977 331 C N 2.478 121.915 119.300 0.229 0.000 3.181 331 C HA 0.265 4.725 4.460 -0.000 0.000 0.414 331 C C -1.452 173.652 174.990 0.190 0.000 1.016 331 C CA -0.591 58.574 59.018 0.244 0.000 1.287 331 C CB 0.108 28.028 27.740 0.300 0.000 1.665 331 C HN 0.539 nan 8.230 nan 0.000 0.549 332 K N 4.358 124.836 120.400 0.131 0.000 2.397 332 K HA 0.832 5.152 4.320 -0.000 0.000 0.253 332 K C -1.166 175.425 176.600 -0.015 0.000 0.932 332 K CA -0.427 55.898 56.287 0.063 0.000 0.795 332 K CB 2.287 34.821 32.500 0.055 0.000 1.159 332 K HN 0.545 nan 8.250 nan 0.000 0.424 333 V N 1.481 121.339 119.914 -0.093 0.000 2.735 333 V HA 0.478 4.598 4.120 -0.000 0.000 0.310 333 V C 0.146 176.170 176.094 -0.117 0.000 1.061 333 V CA -0.759 61.409 62.300 -0.221 0.000 0.913 333 V CB 2.004 33.592 31.823 -0.393 0.000 1.005 333 V HN 0.909 nan 8.190 nan 0.000 0.428 334 T N 1.570 116.064 114.554 -0.100 0.000 2.888 334 T HA 0.955 5.305 4.350 -0.000 0.000 0.288 334 T C -0.320 174.357 174.700 -0.039 0.000 1.063 334 T CA 0.133 62.206 62.100 -0.045 0.000 1.010 334 T CB 1.956 70.815 68.868 -0.016 0.000 1.214 334 T HN 1.597 nan 8.240 nan 0.000 0.533 335 G N 0.448 109.243 108.800 -0.009 0.000 2.325 335 G HA2 0.475 4.434 3.960 -0.000 0.000 0.297 335 G HA3 0.475 4.434 3.960 -0.000 0.000 0.297 335 G C -2.548 172.370 174.900 0.031 0.000 1.448 335 G CA -0.647 44.461 45.100 0.012 0.000 0.838 335 G HN 0.915 nan 8.290 nan 0.000 0.579 336 L N 1.354 122.613 121.223 0.059 0.000 2.504 336 L HA 0.617 4.957 4.340 -0.000 0.000 0.265 336 L C -2.397 174.555 176.870 0.138 0.000 0.975 336 L CA -1.844 53.038 54.840 0.071 0.000 0.864 336 L CB 1.942 44.032 42.059 0.051 0.000 1.212 336 L HN 0.351 nan 8.230 nan 0.000 0.416 337 P HA 0.217 nan 4.420 nan 0.000 0.272 337 P C -0.853 176.468 177.300 0.035 0.000 1.254 337 P CA -0.358 62.775 63.100 0.054 0.000 0.795 337 P CB 0.478 32.196 31.700 0.031 0.000 1.022 338 A N 1.752 124.583 122.820 0.020 0.000 2.520 338 A HA 0.310 4.629 4.320 -0.000 0.000 0.245 338 A C -1.822 175.761 177.584 -0.003 0.000 1.072 338 A CA -0.674 51.368 52.037 0.008 0.000 0.761 338 A CB -1.398 17.606 19.000 0.007 0.000 1.004 338 A HN 0.396 nan 8.150 nan 0.000 0.499 339 P HA 0.101 nan 4.420 nan 0.000 0.274 339 P C -0.742 176.543 177.300 -0.025 0.000 1.256 339 P CA -0.563 62.520 63.100 -0.028 0.000 0.795 339 P CB 0.590 32.255 31.700 -0.059 0.000 1.038 340 N N 0.341 119.027 118.700 -0.022 0.000 2.443 340 N HA 0.212 4.952 4.740 -0.000 0.000 0.269 340 N C -1.197 174.305 175.510 -0.014 0.000 0.985 340 N CA -0.492 52.553 53.050 -0.007 0.000 0.921 340 N CB 1.133 39.621 38.487 0.002 0.000 1.195 340 N HN -0.004 nan 8.380 nan 0.000 0.492 341 V N 3.388 123.295 119.914 -0.012 0.000 2.530 341 V HA 0.249 4.368 4.120 -0.000 0.000 0.282 341 V C 0.068 176.164 176.094 0.003 0.000 1.048 341 V CA -0.325 61.947 62.300 -0.048 0.000 0.997 341 V CB 1.301 33.091 31.823 -0.054 0.000 0.987 341 V HN 0.403 nan 8.190 nan 0.000 0.477 342 V N 4.433 124.323 119.914 -0.040 0.000 2.483 342 V HA 0.422 4.542 4.120 -0.000 0.000 0.297 342 V C -0.809 175.312 176.094 0.045 0.000 1.027 342 V CA -0.920 61.418 62.300 0.065 0.000 0.855 342 V CB 1.510 33.379 31.823 0.076 0.000 0.995 342 V HN 0.879 nan 8.190 nan 0.000 0.424 343 W N 2.674 124.062 121.300 0.147 0.000 2.449 343 W HA 0.704 5.364 4.660 0.000 0.000 0.331 343 W C 0.609 177.252 176.519 0.205 0.000 1.119 343 W CA -0.012 57.443 57.345 0.184 0.000 1.240 343 W CB 1.890 31.445 29.460 0.159 0.000 1.251 343 W HN 0.668 nan 8.180 nan 0.000 0.576 344 S N 1.130 117.165 115.700 0.558 0.000 2.588 344 S HA 0.538 5.007 4.470 -0.000 0.000 0.275 344 S C -1.851 173.012 174.600 0.439 0.000 1.130 344 S CA -0.771 57.674 58.200 0.409 0.000 0.855 344 S CB 1.791 65.185 63.200 0.323 0.000 1.116 344 S HN 0.528 nan 8.310 nan 0.000 0.472 345 H N 1.542 120.704 119.070 0.153 0.000 2.823 345 H HA 0.500 5.056 4.556 -0.000 0.000 0.332 345 H C -0.505 174.787 175.328 -0.060 0.000 0.980 345 H CA -0.137 55.858 56.048 -0.089 0.000 1.286 345 H CB 0.261 29.988 29.762 -0.058 0.000 1.541 345 H HN 0.745 nan 8.280 nan 0.000 0.521 346 N N 4.293 122.752 118.700 -0.402 0.000 2.725 346 N HA -0.210 4.529 4.740 -0.000 0.000 0.251 346 N C 0.386 175.817 175.510 -0.132 0.000 1.031 346 N CA 1.307 54.193 53.050 -0.274 0.000 0.720 346 N CB -1.487 36.715 38.487 -0.475 0.000 0.930 346 N HN 1.142 nan 8.380 nan 0.000 0.543 347 A N -2.459 120.351 122.820 -0.017 0.000 2.952 347 A HA -0.307 4.012 4.320 -0.000 0.000 0.252 347 A C 0.297 177.860 177.584 -0.034 0.000 1.323 347 A CA 1.956 53.983 52.037 -0.017 0.000 0.957 347 A CB -1.540 17.350 19.000 -0.183 0.000 1.130 347 A HN 0.646 nan 8.150 nan 0.000 0.799 348 K N -1.412 119.000 120.400 0.021 0.000 2.495 348 K HA 0.679 4.999 4.320 -0.000 0.000 0.268 348 K C -3.326 173.347 176.600 0.122 0.000 1.008 348 K CA -2.412 53.901 56.287 0.043 0.000 0.882 348 K CB 1.408 33.916 32.500 0.014 0.000 1.443 348 K HN 0.016 nan 8.250 nan 0.000 0.447 349 P HA 0.037 nan 4.420 nan 0.000 0.272 349 P C -0.042 177.357 177.300 0.164 0.000 1.230 349 P CA -0.610 62.579 63.100 0.149 0.000 0.788 349 P CB 0.331 32.095 31.700 0.107 0.000 0.949 350 L N 1.115 122.447 121.223 0.182 0.000 2.294 350 L HA 0.021 4.360 4.340 -0.000 0.000 0.203 350 L C 1.136 178.063 176.870 0.095 0.000 1.150 350 L CA 1.341 56.271 54.840 0.149 0.000 0.847 350 L CB -1.223 40.904 42.059 0.113 0.000 1.231 350 L HN 0.424 nan 8.230 nan 0.000 0.568 351 S N -1.399 114.334 115.700 0.056 0.000 3.022 351 S HA 0.339 4.809 4.470 -0.000 0.000 0.247 351 S C 0.886 175.494 174.600 0.013 0.000 0.845 351 S CA 0.094 58.316 58.200 0.037 0.000 1.104 351 S CB 0.525 63.750 63.200 0.042 0.000 1.228 351 S HN 0.998 nan 8.310 nan 0.000 0.532 352 G N 1.976 110.778 108.800 0.002 0.000 2.826 352 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.235 352 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.235 352 G C 0.669 175.554 174.900 -0.025 0.000 1.159 352 G CA 0.244 45.337 45.100 -0.011 0.000 0.756 352 G HN 1.140 nan 8.290 nan 0.000 0.525 353 G N -0.662 108.126 108.800 -0.020 0.000 2.307 353 G HA2 0.440 4.400 3.960 -0.000 0.000 0.271 353 G HA3 0.440 4.400 3.960 -0.000 0.000 0.271 353 G C 0.900 175.770 174.900 -0.050 0.000 1.191 353 G CA 1.197 46.280 45.100 -0.028 0.000 1.024 353 G HN 0.999 nan 8.290 nan 0.000 0.441 354 R N 0.588 121.054 120.500 -0.056 0.000 3.793 354 R HA -0.283 4.057 4.340 -0.000 0.000 0.318 354 R C 1.489 177.723 176.300 -0.111 0.000 0.729 354 R CA 1.667 57.721 56.100 -0.077 0.000 1.731 354 R CB -1.484 28.770 30.300 -0.076 0.000 1.879 354 R HN 0.996 nan 8.270 nan 0.000 0.498 355 A N 1.511 124.256 122.820 -0.126 0.000 2.484 355 A HA 0.281 4.601 4.320 -0.000 0.000 0.268 355 A C 0.010 177.492 177.584 -0.170 0.000 1.114 355 A CA 0.799 52.725 52.037 -0.184 0.000 0.780 355 A CB 0.444 19.337 19.000 -0.179 0.000 1.061 355 A HN 0.209 nan 8.150 nan 0.000 0.505 356 T N 3.005 117.442 114.554 -0.195 0.000 2.770 356 T HA 0.448 4.797 4.350 -0.000 0.000 0.283 356 T C -0.308 174.265 174.700 -0.212 0.000 0.988 356 T CA -0.236 61.769 62.100 -0.159 0.000 0.957 356 T CB 0.722 69.518 68.868 -0.120 0.000 0.930 356 T HN 0.399 nan 8.240 nan 0.000 0.443 357 V N 5.801 125.610 119.914 -0.175 0.000 2.334 357 V HA 0.417 4.536 4.120 -0.000 0.000 0.267 357 V C 0.991 177.043 176.094 -0.069 0.000 1.040 357 V CA -0.692 61.498 62.300 -0.183 0.000 0.866 357 V CB 0.567 32.314 31.823 -0.126 0.000 1.019 357 V HN 1.045 nan 8.190 nan 0.000 0.468 358 T N -0.049 114.471 114.554 -0.057 0.000 2.922 358 T HA 0.313 4.662 4.350 -0.000 0.000 0.281 358 T C 0.673 175.412 174.700 0.065 0.000 1.005 358 T CA -0.606 61.494 62.100 -0.000 0.000 0.982 358 T CB 1.689 70.548 68.868 -0.015 0.000 1.158 358 T HN 0.438 nan 8.240 nan 0.000 0.566 359 D N 0.293 120.732 120.400 0.064 0.000 2.234 359 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 359 D C 1.819 178.181 176.300 0.104 0.000 0.962 359 D CA 1.161 55.213 54.000 0.087 0.000 0.855 359 D CB -0.010 40.823 40.800 0.055 0.000 0.951 359 D HN 0.665 nan 8.370 nan 0.000 0.500 360 S N -0.579 115.173 115.700 0.086 0.000 2.577 360 S HA 0.486 4.956 4.470 -0.000 0.000 0.219 360 S C 0.942 175.617 174.600 0.126 0.000 0.962 360 S CA -0.026 58.228 58.200 0.089 0.000 0.921 360 S CB 1.359 64.590 63.200 0.051 0.000 0.789 360 S HN 0.314 nan 8.310 nan 0.000 0.497 361 G N 0.495 109.397 108.800 0.169 0.000 2.362 361 G HA2 0.327 4.287 3.960 -0.000 0.000 0.288 361 G HA3 0.327 4.287 3.960 -0.000 0.000 0.288 361 G C -2.246 172.621 174.900 -0.056 0.000 1.305 361 G CA -0.985 44.234 45.100 0.199 0.000 0.910 361 G HN 0.283 nan 8.290 nan 0.000 0.518 362 L N 0.211 121.231 121.223 -0.339 0.000 2.317 362 L HA 0.796 5.136 4.340 -0.000 0.000 0.281 362 L C -0.191 176.435 176.870 -0.407 0.000 1.024 362 L CA -0.735 53.707 54.840 -0.664 0.000 0.810 362 L CB 1.972 43.258 42.059 -1.288 0.000 1.240 362 L HN 0.657 nan 8.230 nan 0.000 0.427 363 V N 5.753 125.464 119.914 -0.338 0.000 2.407 363 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 363 V C -0.081 175.870 176.094 -0.239 0.000 1.018 363 V CA -0.577 61.577 62.300 -0.243 0.000 0.842 363 V CB 1.277 33.003 31.823 -0.161 0.000 0.996 363 V HN 0.545 nan 8.190 nan 0.000 0.426 364 I N 4.005 124.431 120.570 -0.240 0.000 2.339 364 I HA 0.426 4.595 4.170 -0.000 0.000 0.290 364 I C 0.783 176.817 176.117 -0.139 0.000 0.994 364 I CA -0.437 60.741 61.300 -0.203 0.000 1.191 364 I CB 2.042 39.900 38.000 -0.238 0.000 1.343 364 I HN 0.590 nan 8.210 nan 0.000 0.458 365 K N 4.405 124.741 120.400 -0.107 0.000 2.057 365 K HA 0.167 4.486 4.320 -0.000 0.000 0.209 365 K C 1.179 177.741 176.600 -0.063 0.000 1.028 365 K CA 0.564 56.804 56.287 -0.078 0.000 0.950 365 K CB -0.250 32.211 32.500 -0.065 0.000 0.784 365 K HN 0.697 nan 8.250 nan 0.000 0.448 366 G N 1.339 110.106 108.800 -0.055 0.000 2.821 366 G HA2 0.220 4.180 3.960 -0.000 0.000 0.289 366 G HA3 0.220 4.180 3.960 -0.000 0.000 0.289 366 G C -0.670 174.206 174.900 -0.041 0.000 0.771 366 G CA -0.396 44.680 45.100 -0.041 0.000 1.908 366 G HN 0.099 nan 8.290 nan 0.000 0.539 367 V N 1.712 121.600 119.914 -0.043 0.000 2.420 367 V HA 0.364 4.484 4.120 -0.000 0.000 0.274 367 V C 1.090 177.173 176.094 -0.018 0.000 1.003 367 V CA 0.828 63.107 62.300 -0.036 0.000 1.092 367 V CB -0.840 30.961 31.823 -0.036 0.000 1.002 367 V HN 0.873 nan 8.190 nan 0.000 0.473 368 K N 4.126 124.520 120.400 -0.011 0.000 2.642 368 K HA 0.402 4.722 4.320 -0.000 0.000 0.273 368 K C 1.046 177.653 176.600 0.012 0.000 1.029 368 K CA 0.026 56.313 56.287 -0.000 0.000 1.071 368 K CB 0.109 32.609 32.500 -0.000 0.000 1.451 368 K HN 0.496 nan 8.250 nan 0.000 0.559 369 N N -0.141 118.570 118.700 0.019 0.000 2.251 369 N HA -0.069 4.671 4.740 -0.000 0.000 0.181 369 N C 1.810 177.347 175.510 0.045 0.000 1.019 369 N CA 1.324 54.391 53.050 0.029 0.000 0.862 369 N CB 0.006 38.508 38.487 0.025 0.000 0.992 369 N HN 0.734 nan 8.380 nan 0.000 0.429 370 G N 0.254 109.082 108.800 0.046 0.000 2.740 370 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.208 370 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.208 370 G C 0.794 175.758 174.900 0.106 0.000 1.148 370 G CA 0.375 45.519 45.100 0.073 0.000 0.795 370 G HN 0.238 nan 8.290 nan 0.000 0.526 371 D N 0.150 120.597 120.400 0.079 0.000 2.346 371 D HA 0.057 4.696 4.640 -0.000 0.000 0.206 371 D C 1.394 177.822 176.300 0.212 0.000 1.001 371 D CA 0.204 54.252 54.000 0.080 0.000 0.871 371 D CB 0.300 41.118 40.800 0.031 0.000 0.943 371 D HN 0.511 nan 8.370 nan 0.000 0.518 372 K N 0.276 120.770 120.400 0.156 0.000 2.440 372 K HA 0.380 4.700 4.320 -0.000 0.000 0.270 372 K C 0.707 177.382 176.600 0.125 0.000 0.980 372 K CA 0.036 56.395 56.287 0.120 0.000 0.953 372 K CB 0.688 33.215 32.500 0.045 0.000 0.925 372 K HN 0.004 nan 8.250 nan 0.000 0.497 373 G N 0.374 109.145 108.800 -0.048 0.000 2.346 373 G HA2 0.018 3.978 3.960 -0.000 0.000 0.294 373 G HA3 0.018 3.978 3.960 -0.000 0.000 0.294 373 G C -1.791 172.840 174.900 -0.448 0.000 1.294 373 G CA -1.041 43.894 45.100 -0.275 0.000 0.962 373 G HN 0.481 nan 8.290 nan 0.000 0.508 374 Y N -0.075 120.100 120.300 -0.209 0.000 2.327 374 Y HA 0.631 5.181 4.550 -0.000 0.000 0.336 374 Y C -0.169 175.630 175.900 -0.168 0.000 1.035 374 Y CA -0.190 57.855 58.100 -0.092 0.000 1.165 374 Y CB 1.264 39.710 38.460 -0.024 0.000 1.181 374 Y HN 0.453 nan 8.280 nan 0.000 0.494 375 Y N 1.473 121.964 120.300 0.319 0.000 2.334 375 Y HA 0.566 5.115 4.550 -0.000 0.000 0.336 375 Y C 0.592 176.692 175.900 0.334 0.000 0.960 375 Y CA -1.180 57.153 58.100 0.388 0.000 1.164 375 Y CB 1.691 40.371 38.460 0.366 0.000 1.155 375 Y HN 0.741 nan 8.280 nan 0.000 0.478 376 G N 1.640 110.693 108.800 0.423 0.000 2.372 376 G HA2 0.403 4.363 3.960 -0.000 0.000 0.323 376 G HA3 0.403 4.363 3.960 -0.000 0.000 0.323 376 G C -1.366 173.473 174.900 -0.101 0.000 1.152 376 G CA -0.479 44.666 45.100 0.074 0.000 0.906 376 G HN 0.753 nan 8.290 nan 0.000 0.460 377 C N 4.201 123.224 119.300 -0.462 0.000 2.251 377 C HA 0.656 5.116 4.460 -0.000 0.000 0.323 377 C C 0.477 175.356 174.990 -0.184 0.000 1.241 377 C CA -0.954 57.669 59.018 -0.659 0.000 1.601 377 C CB -0.355 26.982 27.740 -0.672 0.000 2.251 377 C HN 0.724 nan 8.230 nan 0.000 0.488 378 R N 4.567 125.027 120.500 -0.066 0.000 2.265 378 R HA 0.631 4.971 4.340 -0.000 0.000 0.328 378 R C -0.446 175.869 176.300 0.025 0.000 0.969 378 R CA -0.066 56.115 56.100 0.135 0.000 0.832 378 R CB 1.112 31.523 30.300 0.185 0.000 1.139 378 R HN 0.860 nan 8.270 nan 0.000 0.457 379 A N 3.351 126.204 122.820 0.055 0.000 2.305 379 A HA 0.653 4.973 4.320 -0.000 0.000 0.322 379 A C -0.789 176.794 177.584 -0.001 0.000 1.187 379 A CA -0.359 51.642 52.037 -0.060 0.000 0.825 379 A CB 1.457 20.299 19.000 -0.264 0.000 1.164 379 A HN 0.716 nan 8.150 nan 0.000 0.498 380 T N 1.706 116.250 114.554 -0.016 0.000 2.894 380 T HA 0.662 5.012 4.350 -0.000 0.000 0.309 380 T C -0.635 174.055 174.700 -0.016 0.000 1.208 380 T CA -0.764 61.335 62.100 -0.003 0.000 1.016 380 T CB 1.625 70.492 68.868 -0.002 0.000 1.192 380 T HN 1.054 nan 8.240 nan 0.000 0.491 381 N N -0.357 118.330 118.700 -0.022 0.000 3.261 381 N HA 0.171 4.911 4.740 -0.000 0.000 0.248 381 N C 0.124 175.568 175.510 -0.110 0.000 1.498 381 N CA -0.967 52.050 53.050 -0.056 0.000 0.884 381 N CB 1.062 39.529 38.487 -0.035 0.000 1.428 381 N HN 0.600 nan 8.380 nan 0.000 0.517 382 E N -0.069 119.989 120.200 -0.237 0.000 2.533 382 E HA -0.132 4.218 4.350 -0.000 0.000 0.201 382 E C -0.124 176.233 176.600 -0.405 0.000 1.097 382 E CA 1.066 57.274 56.400 -0.320 0.000 0.887 382 E CB -0.568 28.918 29.700 -0.358 0.000 0.855 382 E HN 0.662 nan 8.360 nan 0.000 0.540 383 H N -0.409 118.674 119.070 0.023 0.000 2.784 383 H HA 0.446 5.002 4.556 -0.000 0.000 0.273 383 H C 0.351 175.701 175.328 0.038 0.000 1.112 383 H CA -0.030 56.035 56.048 0.028 0.000 1.162 383 H CB 1.571 31.347 29.762 0.023 0.000 1.586 383 H HN 0.283 nan 8.280 nan 0.000 0.548 384 G N 0.142 109.002 108.800 0.100 0.000 2.384 384 G HA2 0.218 4.178 3.960 -0.000 0.000 0.300 384 G HA3 0.218 4.178 3.960 -0.000 0.000 0.300 384 G C -2.244 172.696 174.900 0.068 0.000 1.582 384 G CA -0.860 44.297 45.100 0.094 0.000 0.875 384 G HN 0.050 nan 8.290 nan 0.000 0.628 385 D N 0.164 120.608 120.400 0.074 0.000 2.505 385 D HA 0.623 5.263 4.640 -0.000 0.000 0.250 385 D C -0.288 176.061 176.300 0.082 0.000 1.164 385 D CA -0.300 53.738 54.000 0.063 0.000 0.870 385 D CB 1.521 42.345 40.800 0.040 0.000 1.160 385 D HN 0.343 nan 8.370 nan 0.000 0.549 386 K N 2.166 122.640 120.400 0.123 0.000 2.281 386 K HA 0.627 4.947 4.320 -0.000 0.000 0.242 386 K C -1.604 175.079 176.600 0.140 0.000 0.971 386 K CA -0.876 55.493 56.287 0.136 0.000 0.834 386 K CB 1.976 34.715 32.500 0.398 0.000 1.181 386 K HN 0.399 nan 8.250 nan 0.000 0.435 387 Y N 1.795 121.880 120.300 -0.358 0.000 2.399 387 Y HA 0.499 5.049 4.550 -0.000 0.000 0.327 387 Y C -2.109 173.319 175.900 -0.786 0.000 1.111 387 Y CA -0.888 57.004 58.100 -0.346 0.000 1.047 387 Y CB 0.964 39.294 38.460 -0.217 0.000 1.259 387 Y HN 0.498 nan 8.280 nan 0.000 0.434 388 F N 4.535 124.093 119.950 -0.655 0.000 2.574 388 F HA 0.437 4.963 4.527 -0.000 0.000 0.313 388 F C -0.710 174.698 175.800 -0.653 0.000 1.130 388 F CA -0.831 56.822 58.000 -0.578 0.000 0.936 388 F CB 2.214 40.873 39.000 -0.568 0.000 1.219 388 F HN 0.501 nan 8.300 nan 0.000 0.445 389 E N 1.025 121.063 120.200 -0.269 0.000 2.238 389 E HA 0.663 5.012 4.350 -0.000 0.000 0.267 389 E C -1.504 175.157 176.600 0.101 0.000 0.887 389 E CA -0.850 55.483 56.400 -0.112 0.000 0.769 389 E CB 2.222 31.893 29.700 -0.049 0.000 1.187 389 E HN 0.433 nan 8.360 nan 0.000 0.416 390 T N 3.203 117.866 114.554 0.182 0.000 2.794 390 T HA 0.302 4.651 4.350 -0.000 0.000 0.280 390 T C -0.458 174.350 174.700 0.181 0.000 0.987 390 T CA -0.673 61.531 62.100 0.174 0.000 0.993 390 T CB 0.605 69.578 68.868 0.175 0.000 0.939 390 T HN 0.507 nan 8.240 nan 0.000 0.449 391 L N 5.122 126.371 121.223 0.044 0.000 2.260 391 L HA 0.608 4.947 4.340 -0.000 0.000 0.289 391 L C -0.780 175.995 176.870 -0.158 0.000 1.057 391 L CA -0.310 54.387 54.840 -0.240 0.000 0.811 391 L CB 0.548 42.371 42.059 -0.392 0.000 1.184 391 L HN 0.353 nan 8.230 nan 0.000 0.429 392 V N 4.931 124.810 119.914 -0.058 0.000 2.304 392 V HA 0.308 4.428 4.120 -0.000 0.000 0.269 392 V C 0.032 176.078 176.094 -0.079 0.000 1.036 392 V CA -0.387 61.916 62.300 0.005 0.000 0.840 392 V CB 0.615 32.562 31.823 0.206 0.000 1.036 392 V HN 0.851 nan 8.190 nan 0.000 0.466 393 Q N 4.361 124.057 119.800 -0.173 0.000 2.360 393 Q HA 0.555 4.895 4.340 -0.000 0.000 0.254 393 Q C -0.910 175.053 176.000 -0.063 0.000 0.975 393 Q CA 0.122 55.837 55.803 -0.148 0.000 0.912 393 Q CB 1.625 30.182 28.738 -0.302 0.000 1.212 393 Q HN 0.568 nan 8.270 nan 0.000 0.452 394 V N 4.810 124.717 119.914 -0.011 0.000 3.096 394 V HA 0.802 4.922 4.120 -0.000 0.000 0.319 394 V C -1.040 175.070 176.094 0.027 0.000 1.103 394 V CA -0.201 62.103 62.300 0.006 0.000 1.016 394 V CB 2.077 33.905 31.823 0.008 0.000 1.090 394 V HN 1.156 nan 8.190 nan 0.000 0.449 395 N N 0.000 118.716 118.700 0.026 0.000 1.763 395 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 395 N CA 0.000 53.069 53.050 0.031 0.000 0.885 395 N CB 0.000 38.516 38.487 0.049 0.000 1.341 395 N HN 0.000 nan 8.380 nan 0.000 0.667