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 1eh3_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSVQWcAVSQ PEATKcFQWQ RNMRRVRGPP VScIKRDSPI QcIQAIAENR DATA SEQUENCE ADAVTLDGGF IYEAGLAPYK LRPVAAEVYG TERQPRTHYY AVAVVKKGGS DATA SEQUENCE FQLNELQGLK ScHTGLRRTA GWNVPIGTLR PFLDWTGPPE PIEAAVARFF DATA SEQUENCE SAScVPGADK GQFPNLcRLc AGTGENKcAF SSQEPYFSYS GAFKcLRDGA DATA SEQUENCE GDVAFIKEST VFEDLSDEAE RDEYELLcPD NTRKPVDKFK DcHLARVPSH DATA SEQUENCE AVVARSVNGK EDAIWNLLRQ AQEKFGKDKS PKFQLFGSPS GQKDLLFKDS DATA SEQUENCE AIGFSRVPPR IDSGLYLGSG YFTA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.290 176.300 -0.017 0.000 0.893 4 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 4 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 5 S N -0.003 115.681 115.700 -0.027 0.000 2.569 5 S HA 0.450 4.901 4.470 -0.031 0.000 0.274 5 S C 0.842 175.421 174.600 -0.035 0.000 1.353 5 S CA -0.069 58.108 58.200 -0.037 0.000 1.023 5 S CB 1.234 64.397 63.200 -0.062 0.000 0.876 5 S HN 1.115 nan 8.310 nan 0.000 0.540 6 V N 2.590 122.487 119.914 -0.028 0.000 2.599 6 V HA 0.047 4.148 4.120 -0.031 0.000 0.300 6 V C 0.622 176.708 176.094 -0.014 0.000 1.034 6 V CA 0.414 62.713 62.300 -0.002 0.000 1.115 6 V CB -0.082 31.779 31.823 0.064 0.000 0.934 6 V HN 0.816 nan 8.190 nan 0.000 0.485 7 Q N 4.562 124.347 119.800 -0.024 0.000 2.368 7 Q HA 0.216 4.537 4.340 -0.031 0.000 0.256 7 Q C -0.598 175.391 176.000 -0.018 0.000 0.980 7 Q CA -0.272 55.514 55.803 -0.030 0.000 0.887 7 Q CB 1.610 30.319 28.738 -0.049 0.000 1.221 7 Q HN 0.781 nan 8.270 nan 0.000 0.458 8 W N 2.787 124.012 121.300 -0.125 0.000 2.316 8 W HA 0.261 4.901 4.660 -0.033 0.000 0.321 8 W C -0.599 175.875 176.519 -0.074 0.000 1.203 8 W CA -0.713 56.594 57.345 -0.064 0.000 1.214 8 W CB 1.511 30.966 29.460 -0.008 0.000 1.169 8 W HN 0.532 nan 8.180 nan 0.000 0.561 9 c N 5.468 124.004 118.600 -0.107 0.000 2.281 9 c HA 0.744 5.295 4.570 -0.031 0.000 0.325 9 c C 0.281 174.435 174.090 0.107 0.000 1.282 9 c CA -0.352 55.961 56.329 -0.026 0.000 1.640 9 c CB -0.614 41.812 42.510 -0.140 0.000 2.288 9 c HN 0.599 nan 8.230 nan 0.000 0.507 10 A N 4.228 127.109 122.820 0.101 0.000 2.310 10 A HA 0.558 4.859 4.320 -0.031 0.000 0.299 10 A C 0.647 178.256 177.584 0.040 0.000 1.147 10 A CA -0.160 51.936 52.037 0.098 0.000 0.818 10 A CB 0.759 19.812 19.000 0.088 0.000 1.096 10 A HN 1.708 nan 8.150 nan 0.000 0.495 11 V N 0.188 120.119 119.914 0.029 0.000 3.444 11 V HA 0.460 4.561 4.120 -0.031 0.000 0.308 11 V C 0.295 176.389 176.094 0.000 0.000 1.371 11 V CA 0.688 62.987 62.300 -0.001 0.000 1.141 11 V CB -1.872 29.943 31.823 -0.013 0.000 1.037 11 V HN 1.356 nan 8.190 nan 0.000 0.433 12 S N -1.857 113.853 115.700 0.015 0.000 2.615 12 S HA 0.401 4.852 4.470 -0.031 0.000 0.268 12 S C 0.214 174.833 174.600 0.032 0.000 1.146 12 S CA 0.096 58.300 58.200 0.007 0.000 0.818 12 S CB 1.841 65.031 63.200 -0.016 0.000 1.111 12 S HN 0.108 nan 8.310 nan 0.000 0.465 13 Q N 1.071 120.887 119.800 0.028 0.000 2.046 13 Q HA 0.187 4.508 4.340 -0.031 0.000 0.200 13 Q C -1.189 174.850 176.000 0.064 0.000 0.975 13 Q CA 2.338 58.171 55.803 0.049 0.000 0.836 13 Q CB -1.722 27.036 28.738 0.034 0.000 0.896 13 Q HN 0.637 nan 8.270 nan 0.000 0.428 14 P HA -0.148 nan 4.420 nan 0.000 0.217 14 P C 0.571 177.920 177.300 0.081 0.000 1.148 14 P CA 1.506 64.643 63.100 0.061 0.000 0.828 14 P CB -0.034 31.693 31.700 0.046 0.000 0.783 15 E N -0.697 119.547 120.200 0.073 0.000 2.106 15 E HA -0.125 4.206 4.350 -0.031 0.000 0.192 15 E C 2.056 178.715 176.600 0.098 0.000 0.984 15 E CA 1.133 57.581 56.400 0.080 0.000 0.806 15 E CB -0.443 29.298 29.700 0.068 0.000 0.750 15 E HN 0.161 nan 8.360 nan 0.000 0.458 16 A N 0.909 123.795 122.820 0.110 0.000 1.898 16 A HA -0.155 4.146 4.320 -0.031 0.000 0.216 16 A C 2.373 180.103 177.584 0.244 0.000 1.181 16 A CA 1.754 53.880 52.037 0.148 0.000 0.620 16 A CB -0.787 18.331 19.000 0.196 0.000 0.819 16 A HN 0.157 nan 8.150 nan 0.000 0.442 17 T N -0.329 114.352 114.554 0.212 0.000 2.720 17 T HA -0.164 4.167 4.350 -0.031 0.000 0.268 17 T C 1.982 176.796 174.700 0.191 0.000 1.037 17 T CA 1.805 64.033 62.100 0.213 0.000 1.144 17 T CB -0.178 68.767 68.868 0.128 0.000 0.864 17 T HN 0.640 nan 8.240 nan 0.000 0.444 18 K N 0.149 120.646 120.400 0.160 0.000 2.097 18 K HA -0.080 4.222 4.320 -0.031 0.000 0.205 18 K C 2.635 179.331 176.600 0.160 0.000 1.050 18 K CA 1.134 57.535 56.287 0.190 0.000 0.938 18 K CB -0.524 32.091 32.500 0.191 0.000 0.718 18 K HN 0.362 nan 8.250 nan 0.000 0.442 19 c N 0.438 119.101 118.600 0.104 0.000 2.429 19 c HA -0.061 4.490 4.570 -0.031 0.000 0.277 19 c C 2.256 176.251 174.090 -0.158 0.000 1.262 19 c CA 0.526 56.867 56.329 0.021 0.000 1.733 19 c CB -1.224 41.233 42.510 -0.088 0.000 2.010 19 c HN 0.559 nan 8.230 nan 0.000 0.483 20 F N 0.850 120.792 119.950 -0.015 0.000 2.234 20 F HA -0.075 4.434 4.527 -0.030 0.000 0.299 20 F C 2.599 178.310 175.800 -0.148 0.000 1.087 20 F CA 1.888 59.842 58.000 -0.077 0.000 1.340 20 F CB -0.736 38.234 39.000 -0.049 0.000 1.031 20 F HN 0.374 nan 8.300 nan 0.000 0.500 21 Q N -0.656 119.137 119.800 -0.011 0.000 2.079 21 Q HA -0.239 4.082 4.340 -0.031 0.000 0.200 21 Q C 2.234 177.833 176.000 -0.669 0.000 0.974 21 Q CA 1.701 57.360 55.803 -0.240 0.000 0.840 21 Q CB -0.489 28.167 28.738 -0.137 0.000 0.898 21 Q HN 0.512 nan 8.270 nan 0.000 0.430 22 W N 1.871 122.583 121.300 -0.979 0.000 2.333 22 W HA -0.231 4.410 4.660 -0.031 0.000 0.316 22 W C 2.069 178.192 176.519 -0.660 0.000 1.215 22 W CA 1.998 58.656 57.345 -1.145 0.000 1.278 22 W CB -0.891 28.256 29.460 -0.521 0.000 1.154 22 W HN 0.310 nan 8.180 nan 0.000 0.486 23 Q N 0.270 119.831 119.800 -0.399 0.000 2.077 23 Q HA -0.263 4.058 4.340 -0.031 0.000 0.206 23 Q C 2.386 178.237 176.000 -0.248 0.000 0.989 23 Q CA 2.467 58.036 55.803 -0.390 0.000 0.853 23 Q CB -0.347 28.216 28.738 -0.291 0.000 0.907 23 Q HN 0.306 nan 8.270 nan 0.000 0.418 24 R N -0.019 120.366 120.500 -0.193 0.000 2.073 24 R HA -0.090 4.232 4.340 -0.031 0.000 0.234 24 R C 2.225 178.436 176.300 -0.149 0.000 1.134 24 R CA 1.510 57.531 56.100 -0.132 0.000 0.952 24 R CB -0.305 29.936 30.300 -0.100 0.000 0.850 24 R HN 0.416 nan 8.270 nan 0.000 0.433 25 N N 0.102 118.632 118.700 -0.282 0.000 2.166 25 N HA -0.122 4.600 4.740 -0.031 0.000 0.186 25 N C 1.736 177.234 175.510 -0.020 0.000 1.019 25 N CA 1.137 54.036 53.050 -0.251 0.000 0.856 25 N CB -0.006 38.024 38.487 -0.762 0.000 0.993 25 N HN 0.152 nan 8.380 nan 0.000 0.426 26 M N 0.760 120.306 119.600 -0.089 0.000 2.159 26 M HA -0.095 4.366 4.480 -0.031 0.000 0.263 26 M C 2.108 178.432 176.300 0.041 0.000 1.063 26 M CA 1.022 56.367 55.300 0.074 0.000 1.110 26 M CB -0.979 31.563 32.600 -0.098 0.000 1.374 26 M HN 0.145 nan 8.290 nan 0.000 0.411 27 R N 0.043 120.527 120.500 -0.026 0.000 2.066 27 R HA -0.137 4.184 4.340 -0.031 0.000 0.232 27 R C 2.397 178.710 176.300 0.021 0.000 1.131 27 R CA 1.506 57.597 56.100 -0.015 0.000 0.955 27 R CB -0.190 30.089 30.300 -0.035 0.000 0.851 27 R HN 0.263 nan 8.270 nan 0.000 0.432 28 R N 0.500 121.022 120.500 0.036 0.000 2.096 28 R HA -0.118 4.203 4.340 -0.031 0.000 0.240 28 R C 1.897 178.246 176.300 0.082 0.000 1.139 28 R CA 2.028 58.164 56.100 0.059 0.000 0.952 28 R CB -0.220 30.126 30.300 0.076 0.000 0.854 28 R HN 0.318 nan 8.270 nan 0.000 0.436 29 V N -2.022 117.973 119.914 0.134 0.000 3.620 29 V HA 0.270 4.371 4.120 -0.031 0.000 0.286 29 V C 0.045 176.174 176.094 0.059 0.000 1.288 29 V CA 0.125 62.487 62.300 0.103 0.000 1.178 29 V CB -0.456 31.438 31.823 0.118 0.000 0.986 29 V HN 0.341 nan 8.190 nan 0.000 0.431 30 R N 0.324 120.853 120.500 0.049 0.000 3.525 30 R HA -0.126 4.196 4.340 -0.031 0.000 0.276 30 R C 0.656 176.970 176.300 0.025 0.000 1.116 30 R CA 0.997 57.112 56.100 0.026 0.000 0.745 30 R CB -2.044 28.266 30.300 0.015 0.000 1.185 30 R HN 0.916 nan 8.270 nan 0.000 0.454 31 G N -0.221 108.605 108.800 0.043 0.000 2.613 31 G HA2 0.681 4.622 3.960 -0.031 0.000 0.303 31 G HA3 0.681 4.622 3.960 -0.031 0.000 0.303 31 G C -2.331 172.574 174.900 0.008 0.000 1.312 31 G CA -1.222 43.901 45.100 0.038 0.000 1.036 31 G HN 0.042 nan 8.290 nan 0.000 0.513 32 P HA 0.171 nan 4.420 nan 0.000 0.266 32 P C -2.487 174.759 177.300 -0.089 0.000 1.195 32 P CA -0.684 62.395 63.100 -0.035 0.000 0.768 32 P CB 0.606 32.291 31.700 -0.026 0.000 0.838 33 P HA 0.141 nan 4.420 nan 0.000 0.277 33 P C -0.864 176.294 177.300 -0.237 0.000 1.240 33 P CA -0.174 62.830 63.100 -0.160 0.000 0.798 33 P CB 1.116 32.753 31.700 -0.105 0.000 0.979 34 V N 1.688 121.386 119.914 -0.359 0.000 2.569 34 V HA 0.307 4.408 4.120 -0.031 0.000 0.301 34 V C -0.371 175.507 176.094 -0.360 0.000 1.044 34 V CA -0.340 61.693 62.300 -0.446 0.000 0.874 34 V CB 1.894 33.127 31.823 -0.984 0.000 1.002 34 V HN 0.593 nan 8.190 nan 0.000 0.424 35 S N 4.871 120.437 115.700 -0.223 0.000 2.632 35 S HA 0.598 5.049 4.470 -0.031 0.000 0.271 35 S C -0.504 173.958 174.600 -0.230 0.000 1.260 35 S CA -0.375 57.712 58.200 -0.188 0.000 1.010 35 S CB 1.155 64.299 63.200 -0.094 0.000 0.965 35 S HN 0.917 nan 8.310 nan 0.000 0.534 36 c N 3.216 121.616 118.600 -0.333 0.000 2.364 36 c HA 0.585 5.136 4.570 -0.031 0.000 0.324 36 c C -0.571 173.419 174.090 -0.167 0.000 1.234 36 c CA -0.925 55.168 56.329 -0.393 0.000 1.417 36 c CB -0.184 41.665 42.510 -1.101 0.000 2.101 36 c HN 0.616 nan 8.230 nan 0.000 0.466 37 I N 3.589 124.125 120.570 -0.056 0.000 2.404 37 I HA 0.474 4.625 4.170 -0.031 0.000 0.293 37 I C 0.016 176.148 176.117 0.025 0.000 0.992 37 I CA -0.402 60.900 61.300 0.003 0.000 1.149 37 I CB 1.530 39.521 38.000 -0.014 0.000 1.315 37 I HN 0.574 nan 8.210 nan 0.000 0.446 38 K N 6.743 127.175 120.400 0.053 0.000 2.206 38 K HA 0.541 4.843 4.320 -0.031 0.000 0.264 38 K C -0.668 175.948 176.600 0.027 0.000 0.967 38 K CA -0.469 55.851 56.287 0.055 0.000 0.844 38 K CB 1.580 34.136 32.500 0.093 0.000 1.099 38 K HN 0.553 nan 8.250 nan 0.000 0.441 39 R N 2.440 122.948 120.500 0.013 0.000 2.987 39 R HA 0.282 4.603 4.340 -0.031 0.000 0.248 39 R C -0.427 175.868 176.300 -0.009 0.000 1.264 39 R CA -0.615 55.481 56.100 -0.006 0.000 1.026 39 R CB 0.584 30.867 30.300 -0.028 0.000 1.286 39 R HN 0.580 nan 8.270 nan 0.000 0.483 40 D N -0.509 119.878 120.400 -0.021 0.000 2.431 40 D HA 0.126 4.747 4.640 -0.031 0.000 0.213 40 D C -0.424 175.853 176.300 -0.039 0.000 1.130 40 D CA 0.173 54.158 54.000 -0.024 0.000 0.834 40 D CB 0.660 41.448 40.800 -0.021 0.000 0.985 40 D HN 0.457 nan 8.370 nan 0.000 0.504 41 S N -2.222 113.444 115.700 -0.056 0.000 2.578 41 S HA 0.315 4.766 4.470 -0.031 0.000 0.272 41 S C -2.588 171.933 174.600 -0.132 0.000 1.145 41 S CA -1.077 57.068 58.200 -0.092 0.000 0.835 41 S CB 1.595 64.730 63.200 -0.108 0.000 1.104 41 S HN -0.347 nan 8.310 nan 0.000 0.458 42 P HA -0.024 nan 4.420 nan 0.000 0.215 42 P C 1.527 178.712 177.300 -0.192 0.000 1.153 42 P CA 0.757 63.686 63.100 -0.284 0.000 0.853 42 P CB -0.024 31.254 31.700 -0.702 0.000 0.788 43 I N -0.778 119.706 120.570 -0.143 0.000 2.493 43 I HA -0.198 3.954 4.170 -0.031 0.000 0.254 43 I C 2.073 178.096 176.117 -0.157 0.000 1.160 43 I CA 1.614 62.838 61.300 -0.127 0.000 1.445 43 I CB -0.645 37.334 38.000 -0.037 0.000 1.086 43 I HN -0.076 nan 8.210 nan 0.000 0.433 44 Q N -1.054 118.677 119.800 -0.115 0.000 2.172 44 Q HA -0.179 4.142 4.340 -0.031 0.000 0.200 44 Q C 2.443 178.375 176.000 -0.112 0.000 0.964 44 Q CA 1.719 57.467 55.803 -0.092 0.000 0.855 44 Q CB -0.152 28.549 28.738 -0.061 0.000 0.918 44 Q HN 0.559 nan 8.270 nan 0.000 0.444 45 c N 0.021 118.543 118.600 -0.129 0.000 2.466 45 c HA -0.056 4.495 4.570 -0.031 0.000 0.278 45 c C 2.487 176.468 174.090 -0.181 0.000 1.288 45 c CA 0.237 56.484 56.329 -0.137 0.000 1.722 45 c CB -0.688 41.743 42.510 -0.132 0.000 2.017 45 c HN 0.489 nan 8.230 nan 0.000 0.488 46 I N 0.634 121.062 120.570 -0.236 0.000 2.163 46 I HA -0.320 3.831 4.170 -0.031 0.000 0.243 46 I C 2.663 178.553 176.117 -0.380 0.000 1.085 46 I CA 1.712 62.810 61.300 -0.337 0.000 1.347 46 I CB -0.497 37.218 38.000 -0.475 0.000 1.044 46 I HN 0.476 nan 8.210 nan 0.000 0.408 47 Q N 0.269 119.848 119.800 -0.368 0.000 2.084 47 Q HA -0.186 4.135 4.340 -0.031 0.000 0.202 47 Q C 2.467 178.434 176.000 -0.054 0.000 0.978 47 Q CA 1.700 57.411 55.803 -0.153 0.000 0.844 47 Q CB -0.312 28.398 28.738 -0.047 0.000 0.898 47 Q HN 0.594 nan 8.270 nan 0.000 0.426 48 A N 0.921 123.693 122.820 -0.080 0.000 1.908 48 A HA -0.196 4.105 4.320 -0.031 0.000 0.218 48 A C 2.040 179.588 177.584 -0.061 0.000 1.181 48 A CA 1.264 53.266 52.037 -0.057 0.000 0.627 48 A CB -0.663 18.297 19.000 -0.067 0.000 0.818 48 A HN 0.310 nan 8.150 nan 0.000 0.445 49 I N -0.336 120.179 120.570 -0.092 0.000 2.142 49 I HA -0.269 3.882 4.170 -0.031 0.000 0.240 49 I C 2.978 179.070 176.117 -0.041 0.000 1.078 49 I CA 1.086 62.332 61.300 -0.089 0.000 1.343 49 I CB -0.396 37.526 38.000 -0.130 0.000 1.046 49 I HN 0.348 nan 8.210 nan 0.000 0.405 50 A N 0.233 123.048 122.820 -0.010 0.000 1.978 50 A HA -0.219 4.082 4.320 -0.031 0.000 0.220 50 A C 2.016 179.625 177.584 0.042 0.000 1.170 50 A CA 1.652 53.724 52.037 0.058 0.000 0.636 50 A CB -0.574 18.548 19.000 0.204 0.000 0.810 50 A HN 0.503 nan 8.150 nan 0.000 0.448 51 E N -0.389 119.827 120.200 0.027 0.000 2.476 51 E HA 0.030 4.361 4.350 -0.031 0.000 0.191 51 E C -0.296 176.303 176.600 -0.001 0.000 1.064 51 E CA -0.120 56.290 56.400 0.017 0.000 0.866 51 E CB -0.119 29.591 29.700 0.016 0.000 0.952 51 E HN 0.576 nan 8.360 nan 0.000 0.492 52 N N 0.900 119.594 118.700 -0.011 0.000 2.741 52 N HA -0.208 4.513 4.740 -0.031 0.000 0.251 52 N C 0.522 176.018 175.510 -0.023 0.000 1.112 52 N CA 0.375 53.414 53.050 -0.019 0.000 0.750 52 N CB -0.474 38.007 38.487 -0.011 0.000 1.119 52 N HN 0.215 nan 8.380 nan 0.000 0.561 53 R N -0.230 120.254 120.500 -0.027 0.000 2.280 53 R HA 0.358 4.679 4.340 -0.031 0.000 0.195 53 R C 0.906 177.182 176.300 -0.040 0.000 0.935 53 R CA 0.751 56.836 56.100 -0.026 0.000 1.033 53 R CB 0.638 30.926 30.300 -0.020 0.000 0.964 53 R HN 0.348 nan 8.270 nan 0.000 0.489 54 A N -0.131 122.653 122.820 -0.060 0.000 2.599 54 A HA 0.508 4.809 4.320 -0.031 0.000 0.290 54 A C -0.904 176.612 177.584 -0.113 0.000 1.101 54 A CA -0.665 51.318 52.037 -0.090 0.000 0.674 54 A CB 1.122 20.054 19.000 -0.114 0.000 1.277 54 A HN -0.043 nan 8.150 nan 0.000 0.419 55 D N -0.673 119.632 120.400 -0.158 0.000 2.461 55 D HA 0.437 5.059 4.640 -0.031 0.000 0.266 55 D C 0.473 176.606 176.300 -0.278 0.000 1.085 55 D CA 1.325 55.224 54.000 -0.168 0.000 0.887 55 D CB 1.087 41.818 40.800 -0.115 0.000 1.309 55 D HN 0.878 nan 8.370 nan 0.000 0.498 56 A N 0.552 123.073 122.820 -0.498 0.000 2.539 56 A HA 0.679 4.980 4.320 -0.031 0.000 0.296 56 A C -1.524 175.365 177.584 -1.158 0.000 1.073 56 A CA -0.665 50.878 52.037 -0.824 0.000 0.700 56 A CB 2.526 20.842 19.000 -1.141 0.000 1.296 56 A HN -0.048 nan 8.150 nan 0.000 0.405 57 V N 0.941 120.375 119.914 -0.799 0.000 2.950 57 V HA 0.583 4.684 4.120 -0.031 0.000 0.295 57 V C -0.749 175.277 176.094 -0.113 0.000 1.297 57 V CA -0.227 61.797 62.300 -0.460 0.000 0.962 57 V CB 2.382 34.043 31.823 -0.270 0.000 1.081 57 V HN 1.095 nan 8.190 nan 0.000 0.432 58 T N 7.839 122.462 114.554 0.114 0.000 2.780 58 T HA 0.673 5.005 4.350 -0.031 0.000 0.294 58 T C -0.377 174.402 174.700 0.131 0.000 0.949 58 T CA -0.028 62.203 62.100 0.219 0.000 1.074 58 T CB 0.498 69.553 68.868 0.312 0.000 0.910 58 T HN 0.519 nan 8.240 nan 0.000 0.501 59 L N 2.282 123.588 121.223 0.138 0.000 2.388 59 L HA 0.510 4.831 4.340 -0.031 0.000 0.264 59 L C -0.024 176.873 176.870 0.045 0.000 0.998 59 L CA -1.288 53.603 54.840 0.085 0.000 0.817 59 L CB 2.203 44.337 42.059 0.125 0.000 1.338 59 L HN 0.561 nan 8.230 nan 0.000 0.414 60 D N 0.639 120.981 120.400 -0.097 0.000 2.362 60 D HA 0.194 4.815 4.640 -0.031 0.000 0.242 60 D C 1.300 177.757 176.300 0.261 0.000 1.132 60 D CA 0.406 54.279 54.000 -0.211 0.000 0.907 60 D CB 1.821 42.570 40.800 -0.085 0.000 1.195 60 D HN 0.602 nan 8.370 nan 0.000 0.429 61 G N 1.854 110.876 108.800 0.371 0.000 2.503 61 G HA2 -0.273 3.669 3.960 -0.031 0.000 0.221 61 G HA3 -0.273 3.669 3.960 -0.031 0.000 0.221 61 G C 1.408 176.461 174.900 0.256 0.000 1.131 61 G CA 0.807 46.115 45.100 0.346 0.000 0.756 61 G HN 0.641 nan 8.290 nan 0.000 0.572 62 G N 0.002 108.914 108.800 0.187 0.000 2.450 62 G HA2 -0.101 3.840 3.960 -0.031 0.000 0.220 62 G HA3 -0.101 3.840 3.960 -0.031 0.000 0.220 62 G C 1.498 176.328 174.900 -0.116 0.000 1.130 62 G CA 0.713 45.811 45.100 -0.004 0.000 0.760 62 G HN 0.417 nan 8.290 nan 0.000 0.557 63 F N 0.060 120.110 119.950 0.165 0.000 2.619 63 F HA 0.342 4.853 4.527 -0.027 0.000 0.293 63 F C 2.404 178.265 175.800 0.101 0.000 1.119 63 F CA -0.156 57.912 58.000 0.114 0.000 1.445 63 F CB 0.046 39.087 39.000 0.067 0.000 1.119 63 F HN 0.041 nan 8.300 nan 0.000 0.573 64 I N -0.836 119.901 120.570 0.278 0.000 2.226 64 I HA -0.340 3.811 4.170 -0.031 0.000 0.245 64 I C 2.447 178.673 176.117 0.182 0.000 1.100 64 I CA 1.430 62.847 61.300 0.196 0.000 1.374 64 I CB -0.492 37.638 38.000 0.216 0.000 1.057 64 I HN 0.153 nan 8.210 nan 0.000 0.413 65 Y N 2.102 122.466 120.300 0.108 0.000 2.097 65 Y HA -0.313 4.222 4.550 -0.024 0.000 0.282 65 Y C 2.445 178.390 175.900 0.076 0.000 1.152 65 Y CA 1.899 60.047 58.100 0.080 0.000 1.136 65 Y CB -0.406 38.082 38.460 0.047 0.000 0.975 65 Y HN 0.155 nan 8.280 nan 0.000 0.498 66 E N 0.046 120.217 120.200 -0.048 0.000 2.118 66 E HA -0.219 4.112 4.350 -0.031 0.000 0.195 66 E C 2.347 178.937 176.600 -0.018 0.000 0.992 66 E CA 0.966 57.307 56.400 -0.098 0.000 0.804 66 E CB -0.368 29.375 29.700 0.071 0.000 0.741 66 E HN 0.616 nan 8.360 nan 0.000 0.458 67 A N 0.999 123.834 122.820 0.024 0.000 1.972 67 A HA -0.083 4.219 4.320 -0.031 0.000 0.219 67 A C 2.351 179.966 177.584 0.051 0.000 1.169 67 A CA 1.551 53.599 52.037 0.019 0.000 0.635 67 A CB -0.748 18.256 19.000 0.006 0.000 0.810 67 A HN 0.348 nan 8.150 nan 0.000 0.446 68 G N -0.824 107.969 108.800 -0.012 0.000 2.650 68 G HA2 0.267 4.208 3.960 -0.031 0.000 0.214 68 G HA3 0.267 4.208 3.960 -0.031 0.000 0.214 68 G C 0.627 175.496 174.900 -0.052 0.000 1.136 68 G CA -0.089 44.999 45.100 -0.020 0.000 0.789 68 G HN 0.415 nan 8.290 nan 0.000 0.536 69 L N 0.727 121.892 121.223 -0.098 0.000 2.453 69 L HA 0.537 4.859 4.340 -0.031 0.000 0.261 69 L C 0.993 177.817 176.870 -0.078 0.000 1.179 69 L CA -0.928 53.841 54.840 -0.118 0.000 0.813 69 L CB 0.933 42.882 42.059 -0.184 0.000 1.110 69 L HN 0.069 nan 8.230 nan 0.000 0.466 70 A N 2.841 125.587 122.820 -0.124 0.000 2.406 70 A HA 0.334 4.635 4.320 -0.031 0.000 0.243 70 A C -1.457 175.902 177.584 -0.375 0.000 1.082 70 A CA -0.892 51.033 52.037 -0.188 0.000 0.786 70 A CB -0.310 18.612 19.000 -0.130 0.000 1.029 70 A HN 0.702 nan 8.150 nan 0.000 0.495 71 P HA 0.054 nan 4.420 nan 0.000 0.255 71 P C -0.176 176.915 177.300 -0.348 0.000 1.357 71 P CA 0.648 63.498 63.100 -0.415 0.000 0.839 71 P CB -0.024 31.447 31.700 -0.380 0.000 1.356 72 Y N 0.846 121.124 120.300 -0.037 0.000 2.239 72 Y HA 0.153 4.683 4.550 -0.034 0.000 0.293 72 Y C 1.478 177.355 175.900 -0.038 0.000 1.126 72 Y CA -0.068 58.010 58.100 -0.037 0.000 1.128 72 Y CB -0.729 37.708 38.460 -0.040 0.000 1.066 72 Y HN -0.186 nan 8.280 nan 0.000 0.516 73 K N 0.808 121.277 120.400 0.116 0.000 3.150 73 K HA -0.184 4.117 4.320 -0.031 0.000 0.267 73 K C -0.795 175.831 176.600 0.044 0.000 1.028 73 K CA 0.333 56.649 56.287 0.048 0.000 0.753 73 K CB -2.152 30.357 32.500 0.015 0.000 1.288 73 K HN 0.332 nan 8.250 nan 0.000 0.473 74 L N 0.784 122.037 121.223 0.050 0.000 2.399 74 L HA 0.384 4.705 4.340 -0.031 0.000 0.266 74 L C 0.933 177.804 176.870 0.002 0.000 1.114 74 L CA -0.499 54.348 54.840 0.012 0.000 0.804 74 L CB 0.820 42.871 42.059 -0.014 0.000 1.146 74 L HN 0.272 nan 8.230 nan 0.000 0.451 75 R N 2.053 122.545 120.500 -0.013 0.000 2.750 75 R HA 0.594 4.915 4.340 -0.031 0.000 0.281 75 R C -2.905 173.365 176.300 -0.050 0.000 0.972 75 R CA -1.914 54.176 56.100 -0.016 0.000 0.912 75 R CB 1.672 31.971 30.300 -0.002 0.000 1.187 75 R HN 0.211 nan 8.270 nan 0.000 0.464 76 P HA -0.018 nan 4.420 nan 0.000 0.276 76 P C 0.443 177.679 177.300 -0.105 0.000 1.235 76 P CA -0.372 62.613 63.100 -0.192 0.000 0.772 76 P CB 1.480 32.849 31.700 -0.551 0.000 0.871 77 V N 0.483 120.371 119.914 -0.044 0.000 3.572 77 V HA 0.636 4.737 4.120 -0.031 0.000 0.260 77 V C 0.479 176.607 176.094 0.057 0.000 1.324 77 V CA 0.440 62.744 62.300 0.006 0.000 1.068 77 V CB -0.145 31.698 31.823 0.034 0.000 0.837 77 V HN 0.555 nan 8.190 nan 0.000 0.450 78 A N 0.399 123.295 122.820 0.126 0.000 2.465 78 A HA 0.912 5.214 4.320 -0.031 0.000 0.292 78 A C -0.396 177.377 177.584 0.314 0.000 1.041 78 A CA 0.087 52.288 52.037 0.273 0.000 0.718 78 A CB 1.269 20.538 19.000 0.449 0.000 1.266 78 A HN 1.297 nan 8.150 nan 0.000 0.403 79 A N 2.031 125.050 122.820 0.332 0.000 2.306 79 A HA 0.676 4.977 4.320 -0.031 0.000 0.314 79 A C 0.090 177.876 177.584 0.338 0.000 1.164 79 A CA -0.429 51.809 52.037 0.334 0.000 0.822 79 A CB 0.288 19.493 19.000 0.341 0.000 1.130 79 A HN 0.805 nan 8.150 nan 0.000 0.496 80 E N 0.437 120.765 120.200 0.213 0.000 2.366 80 E HA 0.375 4.706 4.350 -0.031 0.000 0.266 80 E C -0.875 175.412 176.600 -0.522 0.000 1.051 80 E CA -0.242 56.101 56.400 -0.094 0.000 0.884 80 E CB 1.222 30.868 29.700 -0.089 0.000 1.006 80 E HN 0.369 nan 8.360 nan 0.000 0.417 81 V N 3.966 123.527 119.914 -0.590 0.000 2.435 81 V HA 0.266 4.367 4.120 -0.031 0.000 0.290 81 V C -0.802 174.946 176.094 -0.576 0.000 1.030 81 V CA -0.552 61.421 62.300 -0.544 0.000 0.881 81 V CB 0.189 31.829 31.823 -0.304 0.000 0.983 81 V HN 0.528 nan 8.190 nan 0.000 0.445 82 Y N 1.837 121.985 120.300 -0.255 0.000 2.833 82 Y HA 0.918 5.446 4.550 -0.037 0.000 0.323 82 Y C 1.045 176.800 175.900 -0.242 0.000 1.220 82 Y CA -0.330 57.597 58.100 -0.288 0.000 1.174 82 Y CB 0.608 38.896 38.460 -0.286 0.000 1.404 82 Y HN 0.916 nan 8.280 nan 0.000 0.607 83 G N 0.018 108.796 108.800 -0.036 0.000 2.488 83 G HA2 0.053 3.994 3.960 -0.031 0.000 0.237 83 G HA3 0.053 3.994 3.960 -0.031 0.000 0.237 83 G C -0.371 174.467 174.900 -0.103 0.000 1.209 83 G CA -0.258 44.794 45.100 -0.081 0.000 0.929 83 G HN 1.236 nan 8.290 nan 0.000 0.578 84 T N -2.911 111.588 114.554 -0.091 0.000 2.916 84 T HA 0.736 5.067 4.350 -0.031 0.000 0.292 84 T C 0.928 175.580 174.700 -0.080 0.000 1.064 84 T CA 0.533 62.579 62.100 -0.090 0.000 1.011 84 T CB 2.268 71.090 68.868 -0.078 0.000 1.152 84 T HN 0.678 nan 8.240 nan 0.000 0.510 85 E N 0.209 120.365 120.200 -0.075 0.000 2.085 85 E HA -0.151 4.180 4.350 -0.031 0.000 0.194 85 E C 2.263 178.836 176.600 -0.045 0.000 0.994 85 E CA 1.338 57.702 56.400 -0.061 0.000 0.801 85 E CB -0.085 29.583 29.700 -0.053 0.000 0.743 85 E HN 0.522 nan 8.360 nan 0.000 0.453 86 R N 0.156 120.631 120.500 -0.041 0.000 2.115 86 R HA -0.021 4.300 4.340 -0.031 0.000 0.226 86 R C 1.236 177.519 176.300 -0.027 0.000 1.100 86 R CA 0.769 56.851 56.100 -0.030 0.000 0.980 86 R CB 0.078 30.361 30.300 -0.029 0.000 0.875 86 R HN 0.104 nan 8.270 nan 0.000 0.445 87 Q N 0.946 120.725 119.800 -0.035 0.000 3.075 87 Q HA 0.245 4.566 4.340 -0.031 0.000 0.318 87 Q C -2.539 173.436 176.000 -0.042 0.000 0.907 87 Q CA -2.038 53.749 55.803 -0.027 0.000 0.882 87 Q CB 1.409 30.135 28.738 -0.020 0.000 1.386 87 Q HN -0.015 nan 8.270 nan 0.000 0.408 88 P HA 0.228 nan 4.420 nan 0.000 0.276 88 P C -1.155 176.092 177.300 -0.087 0.000 1.244 88 P CA -0.201 62.852 63.100 -0.078 0.000 0.801 88 P CB 1.068 32.724 31.700 -0.074 0.000 1.006 89 R N -1.509 118.904 120.500 -0.146 0.000 2.629 89 R HA 0.517 4.838 4.340 -0.031 0.000 0.266 89 R C -0.438 175.708 176.300 -0.257 0.000 1.051 89 R CA -0.822 55.144 56.100 -0.225 0.000 0.895 89 R CB 0.121 30.141 30.300 -0.467 0.000 1.246 89 R HN 0.340 nan 8.270 nan 0.000 0.459 90 T N -1.392 113.061 114.554 -0.169 0.000 3.260 90 T HA 0.257 4.588 4.350 -0.031 0.000 0.254 90 T C 0.088 174.798 174.700 0.016 0.000 0.951 90 T CA -0.415 61.617 62.100 -0.115 0.000 0.918 90 T CB -0.859 68.005 68.868 -0.006 0.000 1.098 90 T HN 0.764 nan 8.240 nan 0.000 0.563 91 H N -0.968 118.125 119.070 0.038 0.000 3.017 91 H HA 0.599 5.142 4.556 -0.021 0.000 0.346 91 H C -1.714 173.695 175.328 0.136 0.000 1.286 91 H CA -1.245 54.813 56.048 0.017 0.000 1.120 91 H CB 1.155 30.816 29.762 -0.167 0.000 1.860 91 H HN 0.271 nan 8.280 nan 0.000 0.542 92 Y N -1.002 119.302 120.300 0.007 0.000 2.689 92 Y HA 0.628 5.175 4.550 -0.005 0.000 0.333 92 Y C -2.200 173.506 175.900 -0.324 0.000 1.190 92 Y CA -1.564 56.459 58.100 -0.128 0.000 1.063 92 Y CB 0.992 39.386 38.460 -0.110 0.000 1.294 92 Y HN 0.510 nan 8.280 nan 0.000 0.466 93 Y N 1.018 121.384 120.300 0.110 0.000 2.341 93 Y HA 0.733 5.269 4.550 -0.022 0.000 0.338 93 Y C 0.111 176.094 175.900 0.138 0.000 0.965 93 Y CA -1.101 57.009 58.100 0.016 0.000 1.108 93 Y CB 1.968 40.437 38.460 0.015 0.000 1.180 93 Y HN 0.909 nan 8.280 nan 0.000 0.458 94 A N 3.745 126.719 122.820 0.256 0.000 2.404 94 A HA 0.604 4.905 4.320 -0.031 0.000 0.273 94 A C -0.160 177.622 177.584 0.330 0.000 1.144 94 A CA -0.357 51.858 52.037 0.297 0.000 0.806 94 A CB -0.432 18.704 19.000 0.227 0.000 1.080 94 A HN 0.727 nan 8.150 nan 0.000 0.509 95 V N -0.556 119.539 119.914 0.302 0.000 3.074 95 V HA 0.960 5.061 4.120 -0.031 0.000 0.314 95 V C -0.002 176.244 176.094 0.254 0.000 1.117 95 V CA -0.556 61.906 62.300 0.269 0.000 1.014 95 V CB 1.709 33.656 31.823 0.205 0.000 1.057 95 V HN 1.542 nan 8.190 nan 0.000 0.438 96 A N 2.110 125.053 122.820 0.206 0.000 2.285 96 A HA 0.803 5.105 4.320 -0.031 0.000 0.310 96 A C -0.612 176.990 177.584 0.030 0.000 1.266 96 A CA -0.557 51.544 52.037 0.106 0.000 0.832 96 A CB 0.876 20.002 19.000 0.210 0.000 1.163 96 A HN 1.215 nan 8.150 nan 0.000 0.499 97 V N 3.337 123.235 119.914 -0.027 0.000 2.472 97 V HA 0.662 4.763 4.120 -0.031 0.000 0.290 97 V C 0.345 176.457 176.094 0.030 0.000 1.037 97 V CA -0.311 62.005 62.300 0.027 0.000 0.908 97 V CB 1.166 33.019 31.823 0.049 0.000 0.985 97 V HN 1.023 nan 8.190 nan 0.000 0.454 98 V N 1.200 121.161 119.914 0.079 0.000 3.160 98 V HA 0.722 4.823 4.120 -0.031 0.000 0.310 98 V C -0.680 175.452 176.094 0.064 0.000 1.181 98 V CA -1.292 61.045 62.300 0.062 0.000 1.047 98 V CB 2.239 34.032 31.823 -0.050 0.000 1.068 98 V HN 0.602 nan 8.190 nan 0.000 0.441 99 K N 1.509 121.892 120.400 -0.027 0.000 2.270 99 K HA 0.374 4.675 4.320 -0.031 0.000 0.276 99 K C -0.209 176.276 176.600 -0.191 0.000 1.023 99 K CA -0.191 55.984 56.287 -0.187 0.000 0.955 99 K CB 1.250 33.646 32.500 -0.175 0.000 0.975 99 K HN 0.834 nan 8.250 nan 0.000 0.471 100 K N -0.166 120.098 120.400 -0.226 0.000 2.319 100 K HA 0.158 4.459 4.320 -0.031 0.000 0.265 100 K C 0.909 177.416 176.600 -0.155 0.000 1.000 100 K CA 1.169 57.355 56.287 -0.168 0.000 0.943 100 K CB 0.349 32.761 32.500 -0.147 0.000 0.950 100 K HN 0.724 nan 8.250 nan 0.000 0.485 101 G N 1.664 110.383 108.800 -0.133 0.000 2.376 101 G HA2 -0.204 3.737 3.960 -0.031 0.000 0.208 101 G HA3 -0.204 3.737 3.960 -0.031 0.000 0.208 101 G C 0.423 175.257 174.900 -0.110 0.000 1.032 101 G CA -0.208 44.828 45.100 -0.106 0.000 0.641 101 G HN 0.950 nan 8.290 nan 0.000 0.503 102 G N 0.193 108.895 108.800 -0.163 0.000 2.606 102 G HA2 0.537 4.478 3.960 -0.031 0.000 0.252 102 G HA3 0.537 4.478 3.960 -0.031 0.000 0.252 102 G C 1.087 175.837 174.900 -0.250 0.000 1.206 102 G CA 1.139 46.120 45.100 -0.197 0.000 0.861 102 G HN 1.474 nan 8.290 nan 0.000 0.561 103 S N -0.814 114.782 115.700 -0.173 0.000 2.559 103 S HA 0.204 4.655 4.470 -0.031 0.000 0.226 103 S C 0.589 175.125 174.600 -0.108 0.000 1.030 103 S CA -0.501 57.624 58.200 -0.126 0.000 0.956 103 S CB -0.227 62.954 63.200 -0.032 0.000 0.900 103 S HN 0.709 nan 8.310 nan 0.000 0.510 104 F N 2.865 122.804 119.950 -0.018 0.000 2.563 104 F HA 0.648 5.155 4.527 -0.033 0.000 0.363 104 F C 0.370 176.163 175.800 -0.013 0.000 1.123 104 F CA -0.689 57.299 58.000 -0.019 0.000 1.307 104 F CB 0.314 39.302 39.000 -0.020 0.000 1.115 104 F HN -0.047 nan 8.300 nan 0.000 0.592 105 Q N 2.590 122.493 119.800 0.172 0.000 2.385 105 Q HA 0.300 4.622 4.340 -0.031 0.000 0.262 105 Q C 0.969 177.060 176.000 0.151 0.000 1.050 105 Q CA -0.908 54.949 55.803 0.091 0.000 0.903 105 Q CB 1.300 30.062 28.738 0.040 0.000 1.325 105 Q HN 0.884 nan 8.270 nan 0.000 0.485 106 L N 1.683 122.968 121.223 0.103 0.000 2.187 106 L HA -0.195 4.126 4.340 -0.031 0.000 0.213 106 L C 1.336 178.158 176.870 -0.079 0.000 1.100 106 L CA 2.182 57.085 54.840 0.104 0.000 0.765 106 L CB -0.570 41.566 42.059 0.129 0.000 0.904 106 L HN 0.773 nan 8.230 nan 0.000 0.437 107 N N -1.802 116.795 118.700 -0.172 0.000 2.383 107 N HA -0.041 4.680 4.740 -0.031 0.000 0.192 107 N C 0.248 175.488 175.510 -0.449 0.000 1.141 107 N CA 0.196 52.883 53.050 -0.605 0.000 0.851 107 N CB 0.014 38.397 38.487 -0.172 0.000 0.976 107 N HN 0.411 nan 8.380 nan 0.000 0.465 108 E N 0.574 120.678 120.200 -0.160 0.000 3.388 108 E HA 0.209 4.540 4.350 -0.031 0.000 0.214 108 E C 0.075 176.630 176.600 -0.075 0.000 1.040 108 E CA -0.137 56.221 56.400 -0.070 0.000 1.327 108 E CB 0.511 30.234 29.700 0.038 0.000 1.243 108 E HN 0.376 nan 8.360 nan 0.000 0.444 109 L N 0.180 121.349 121.223 -0.092 0.000 2.640 109 L HA 0.152 4.473 4.340 -0.031 0.000 0.230 109 L C 1.085 177.650 176.870 -0.510 0.000 1.123 109 L CA -0.031 54.742 54.840 -0.111 0.000 0.900 109 L CB 0.223 42.445 42.059 0.271 0.000 1.146 109 L HN 0.277 nan 8.230 nan 0.000 0.484 110 Q N 1.240 120.604 119.800 -0.726 0.000 2.263 110 Q HA 0.094 4.415 4.340 -0.031 0.000 0.289 110 Q C 1.129 176.763 176.000 -0.609 0.000 1.061 110 Q CA 1.161 56.267 55.803 -1.160 0.000 0.927 110 Q CB 0.574 28.958 28.738 -0.590 0.000 1.154 110 Q HN 0.438 nan 8.270 nan 0.000 0.378 111 G N 3.169 111.636 108.800 -0.556 0.000 2.199 111 G HA2 -0.253 3.688 3.960 -0.031 0.000 0.254 111 G HA3 -0.253 3.688 3.960 -0.031 0.000 0.254 111 G C 0.108 174.919 174.900 -0.149 0.000 0.982 111 G CA 0.281 45.230 45.100 -0.252 0.000 0.632 111 G HN 0.529 nan 8.290 nan 0.000 0.529 112 L N -0.407 120.730 121.223 -0.143 0.000 2.488 112 L HA 0.582 4.903 4.340 -0.031 0.000 0.249 112 L C 0.812 177.742 176.870 0.099 0.000 1.151 112 L CA -0.798 53.990 54.840 -0.085 0.000 0.806 112 L CB 0.585 42.488 42.059 -0.260 0.000 1.261 112 L HN -0.005 nan 8.230 nan 0.000 0.484 113 K N 0.338 120.735 120.400 -0.004 0.000 2.159 113 K HA 0.425 4.726 4.320 -0.031 0.000 0.266 113 K C -0.759 175.755 176.600 -0.145 0.000 0.975 113 K CA -0.401 55.877 56.287 -0.015 0.000 0.865 113 K CB 1.782 34.267 32.500 -0.025 0.000 1.087 113 K HN 0.664 nan 8.250 nan 0.000 0.446 114 S N 0.416 115.975 115.700 -0.234 0.000 2.568 114 S HA 0.594 5.045 4.470 -0.031 0.000 0.293 114 S C -0.678 173.818 174.600 -0.173 0.000 1.089 114 S CA -0.878 57.085 58.200 -0.394 0.000 0.945 114 S CB 1.126 63.804 63.200 -0.871 0.000 1.077 114 S HN 0.605 nan 8.310 nan 0.000 0.485 115 c N 2.904 121.330 118.600 -0.290 0.000 2.369 115 c HA 0.692 5.244 4.570 -0.031 0.000 0.322 115 c C -0.333 173.680 174.090 -0.128 0.000 1.258 115 c CA -0.553 55.711 56.329 -0.109 0.000 1.487 115 c CB -0.145 42.245 42.510 -0.199 0.000 2.165 115 c HN 0.929 nan 8.230 nan 0.000 0.483 116 H N 0.879 120.039 119.070 0.150 0.000 2.690 116 H HA 0.267 4.803 4.556 -0.034 0.000 0.368 116 H C 0.869 176.276 175.328 0.131 0.000 1.150 116 H CA -0.094 56.098 56.048 0.239 0.000 1.174 116 H CB 2.049 32.016 29.762 0.342 0.000 1.684 116 H HN 0.703 nan 8.280 nan 0.000 0.538 117 T N 0.079 114.746 114.554 0.188 0.000 2.788 117 T HA 0.089 4.420 4.350 -0.031 0.000 0.268 117 T C 0.999 175.670 174.700 -0.049 0.000 1.044 117 T CA 0.834 62.886 62.100 -0.079 0.000 1.139 117 T CB 0.082 68.773 68.868 -0.296 0.000 0.867 117 T HN 0.809 nan 8.240 nan 0.000 0.454 118 G N 0.273 109.181 108.800 0.180 0.000 2.377 118 G HA2 0.423 4.364 3.960 -0.031 0.000 0.297 118 G HA3 0.423 4.364 3.960 -0.031 0.000 0.297 118 G C -1.727 173.382 174.900 0.349 0.000 1.547 118 G CA -0.778 44.526 45.100 0.340 0.000 0.833 118 G HN 0.463 nan 8.290 nan 0.000 0.583 119 L N 1.252 122.598 121.223 0.204 0.000 2.499 119 L HA 0.530 4.851 4.340 -0.031 0.000 0.273 119 L C 1.670 178.446 176.870 -0.156 0.000 1.195 119 L CA 1.069 55.688 54.840 -0.369 0.000 0.882 119 L CB -0.129 41.630 42.059 -0.501 0.000 1.133 119 L HN 0.874 nan 8.230 nan 0.000 0.483 120 R N 1.292 121.588 120.500 -0.340 0.000 3.954 120 R HA -0.190 4.132 4.340 -0.031 0.000 0.422 120 R C 0.001 176.301 176.300 -0.001 0.000 1.091 120 R CA 1.034 57.069 56.100 -0.108 0.000 1.168 120 R CB -1.435 28.637 30.300 -0.380 0.000 1.752 120 R HN 0.669 nan 8.270 nan 0.000 0.547 121 R N 0.342 121.001 120.500 0.265 0.000 2.531 121 R HA 0.208 4.530 4.340 -0.031 0.000 0.273 121 R C 1.295 177.769 176.300 0.290 0.000 1.070 121 R CA 0.029 56.324 56.100 0.324 0.000 1.112 121 R CB 0.624 31.138 30.300 0.358 0.000 1.049 121 R HN -0.001 nan 8.270 nan 0.000 0.508 122 T N 1.590 116.317 114.554 0.290 0.000 2.502 122 T HA -0.267 4.064 4.350 -0.031 0.000 0.258 122 T C 1.845 176.701 174.700 0.260 0.000 1.146 122 T CA 1.919 64.175 62.100 0.260 0.000 1.208 122 T CB -0.337 68.722 68.868 0.319 0.000 0.864 122 T HN 0.759 nan 8.240 nan 0.000 0.402 123 A N 1.078 124.119 122.820 0.368 0.000 1.972 123 A HA 0.148 4.449 4.320 -0.031 0.000 0.219 123 A C 2.518 180.297 177.584 0.326 0.000 1.169 123 A CA 1.817 54.076 52.037 0.369 0.000 0.635 123 A CB -1.170 18.165 19.000 0.559 0.000 0.810 123 A HN 0.576 nan 8.150 nan 0.000 0.446 124 G N -3.271 105.720 108.800 0.318 0.000 2.683 124 G HA2 0.067 4.008 3.960 -0.031 0.000 0.213 124 G HA3 0.067 4.008 3.960 -0.031 0.000 0.213 124 G C 1.128 176.341 174.900 0.520 0.000 1.142 124 G CA 0.795 46.123 45.100 0.380 0.000 0.793 124 G HN 0.638 nan 8.290 nan 0.000 0.534 125 W N -0.356 121.025 121.300 0.135 0.000 5.276 125 W HA 0.036 4.678 4.660 -0.031 0.000 0.176 125 W C 1.243 177.737 176.519 -0.042 0.000 1.298 125 W CA 0.189 57.562 57.345 0.046 0.000 2.054 125 W CB -0.286 29.185 29.460 0.019 0.000 0.717 125 W HN 0.032 nan 8.180 nan 0.000 1.057 126 N N 1.536 120.276 118.700 0.067 0.000 2.069 126 N HA -0.168 4.554 4.740 -0.031 0.000 0.191 126 N C 1.545 176.958 175.510 -0.163 0.000 1.031 126 N CA 2.241 55.233 53.050 -0.097 0.000 0.852 126 N CB -0.895 37.594 38.487 0.004 0.000 1.018 126 N HN 0.032 nan 8.380 nan 0.000 0.423 127 V N 2.631 122.500 119.914 -0.075 0.000 2.283 127 V HA -0.107 3.994 4.120 -0.031 0.000 0.243 127 V C -0.557 175.447 176.094 -0.150 0.000 1.039 127 V CA 1.708 63.967 62.300 -0.070 0.000 1.016 127 V CB -1.393 30.444 31.823 0.023 0.000 0.650 127 V HN 0.275 nan 8.190 nan 0.000 0.449 128 P HA -0.139 nan 4.420 nan 0.000 0.215 128 P C 1.774 178.815 177.300 -0.431 0.000 1.157 128 P CA 1.589 64.430 63.100 -0.431 0.000 0.863 128 P CB -0.083 30.980 31.700 -1.060 0.000 0.787 129 I N 0.027 120.261 120.570 -0.560 0.000 2.394 129 I HA -0.092 4.060 4.170 -0.031 0.000 0.251 129 I C 2.662 178.509 176.117 -0.450 0.000 1.136 129 I CA 1.545 62.464 61.300 -0.635 0.000 1.425 129 I CB -2.234 35.072 38.000 -1.156 0.000 1.079 129 I HN 0.021 nan 8.210 nan 0.000 0.425 130 G N 0.377 108.965 108.800 -0.354 0.000 2.404 130 G HA2 -0.203 3.738 3.960 -0.031 0.000 0.215 130 G HA3 -0.203 3.738 3.960 -0.031 0.000 0.215 130 G C 1.683 176.483 174.900 -0.167 0.000 1.174 130 G CA 1.202 46.161 45.100 -0.234 0.000 0.780 130 G HN 0.299 nan 8.290 nan 0.000 0.537 131 T N 1.393 115.868 114.554 -0.132 0.000 2.720 131 T HA -0.041 4.290 4.350 -0.031 0.000 0.268 131 T C 2.281 176.973 174.700 -0.015 0.000 1.037 131 T CA 0.829 62.899 62.100 -0.050 0.000 1.144 131 T CB -0.194 68.673 68.868 -0.001 0.000 0.864 131 T HN 0.116 nan 8.240 nan 0.000 0.444 132 L N 0.221 121.408 121.223 -0.060 0.000 2.552 132 L HA 0.129 4.450 4.340 -0.031 0.000 0.227 132 L C 2.643 179.422 176.870 -0.152 0.000 1.146 132 L CA 0.324 55.171 54.840 0.012 0.000 0.858 132 L CB -0.396 41.567 42.059 -0.160 0.000 0.969 132 L HN 0.153 nan 8.230 nan 0.000 0.451 133 R N 0.631 121.003 120.500 -0.214 0.000 2.140 133 R HA -0.213 4.109 4.340 -0.031 0.000 0.250 133 R C -0.384 175.775 176.300 -0.235 0.000 1.150 133 R CA 1.938 57.913 56.100 -0.207 0.000 0.966 133 R CB -1.186 29.037 30.300 -0.129 0.000 0.869 133 R HN 0.306 nan 8.270 nan 0.000 0.445 134 P HA -0.144 nan 4.420 nan 0.000 0.219 134 P C 0.389 177.373 177.300 -0.527 0.000 1.146 134 P CA 1.326 64.122 63.100 -0.507 0.000 0.808 134 P CB 0.031 31.270 31.700 -0.769 0.000 0.779 135 F N -2.059 117.795 119.950 -0.160 0.000 2.789 135 F HA 0.124 4.631 4.527 -0.033 0.000 0.300 135 F C 1.277 176.924 175.800 -0.256 0.000 1.132 135 F CA -0.175 57.732 58.000 -0.155 0.000 1.404 135 F CB -0.372 38.539 39.000 -0.148 0.000 1.114 135 F HN -0.196 nan 8.300 nan 0.000 0.584 136 L N 0.727 121.828 121.223 -0.203 0.000 2.431 136 L HA 0.239 4.560 4.340 -0.031 0.000 0.260 136 L C 0.400 177.277 176.870 0.012 0.000 1.098 136 L CA -0.620 54.116 54.840 -0.174 0.000 0.800 136 L CB 0.597 42.517 42.059 -0.231 0.000 1.210 136 L HN 0.060 nan 8.230 nan 0.000 0.465 137 D N -1.034 119.416 120.400 0.084 0.000 2.892 137 D HA 0.015 4.636 4.640 -0.031 0.000 0.291 137 D C -0.529 175.877 176.300 0.176 0.000 1.341 137 D CA -0.466 53.599 54.000 0.109 0.000 0.844 137 D CB 0.027 40.890 40.800 0.105 0.000 1.093 137 D HN 0.288 nan 8.370 nan 0.000 0.480 138 W N 2.919 124.195 121.300 -0.039 0.000 2.303 138 W HA 0.212 4.851 4.660 -0.036 0.000 0.318 138 W C 1.311 177.819 176.519 -0.019 0.000 1.362 138 W CA -0.176 57.152 57.345 -0.027 0.000 1.234 138 W CB 1.027 30.453 29.460 -0.056 0.000 1.248 138 W HN 0.051 nan 8.180 nan 0.000 0.546 139 T N 3.136 117.592 114.554 -0.164 0.000 3.148 139 T HA 0.397 4.728 4.350 -0.031 0.000 0.253 139 T C 0.948 175.289 174.700 -0.598 0.000 1.134 139 T CA 0.444 62.379 62.100 -0.274 0.000 1.051 139 T CB -0.582 68.210 68.868 -0.127 0.000 0.959 139 T HN 1.240 nan 8.240 nan 0.000 0.525 140 G N 2.155 110.119 108.800 -1.392 0.000 2.712 140 G HA2 0.016 3.958 3.960 -0.031 0.000 0.683 140 G HA3 0.016 3.958 3.960 -0.031 0.000 0.683 140 G C -3.019 171.365 174.900 -0.861 0.000 1.320 140 G CA -0.741 43.350 45.100 -1.681 0.000 0.847 140 G HN 0.358 nan 8.290 nan 0.000 0.553 141 P HA 0.201 nan 4.420 nan 0.000 0.268 141 P C -1.496 175.757 177.300 -0.078 0.000 1.208 141 P CA -0.463 62.603 63.100 -0.056 0.000 0.777 141 P CB 0.264 31.978 31.700 0.024 0.000 0.875 142 P HA 0.043 nan 4.420 nan 0.000 0.253 142 P C 0.227 177.617 177.300 0.150 0.000 1.281 142 P CA 0.376 63.524 63.100 0.079 0.000 0.792 142 P CB 0.210 31.945 31.700 0.058 0.000 1.193 143 E N 2.910 123.214 120.200 0.174 0.000 2.290 143 E HA 0.173 4.504 4.350 -0.031 0.000 0.277 143 E C -2.032 174.866 176.600 0.498 0.000 1.035 143 E CA -2.376 54.206 56.400 0.302 0.000 0.873 143 E CB 0.644 30.519 29.700 0.292 0.000 1.029 143 E HN 0.113 nan 8.360 nan 0.000 0.419 144 P HA -0.026 nan 4.420 nan 0.000 0.271 144 P C 0.584 177.960 177.300 0.126 0.000 1.220 144 P CA 0.246 63.511 63.100 0.275 0.000 0.768 144 P CB 0.882 32.778 31.700 0.327 0.000 0.848 145 I N 2.316 122.779 120.570 -0.179 0.000 2.530 145 I HA -0.278 3.873 4.170 -0.031 0.000 0.257 145 I C 1.704 177.618 176.117 -0.338 0.000 1.179 145 I CA 1.448 62.318 61.300 -0.715 0.000 1.440 145 I CB 0.032 37.329 38.000 -1.172 0.000 1.087 145 I HN 0.307 nan 8.210 nan 0.000 0.440 146 E N 0.809 120.832 120.200 -0.295 0.000 2.118 146 E HA -0.226 4.105 4.350 -0.031 0.000 0.195 146 E C 2.215 178.573 176.600 -0.403 0.000 0.992 146 E CA 1.451 57.548 56.400 -0.506 0.000 0.804 146 E CB -0.307 28.481 29.700 -1.520 0.000 0.741 146 E HN 0.631 nan 8.360 nan 0.000 0.458 147 A N 0.939 123.679 122.820 -0.132 0.000 1.877 147 A HA -0.082 4.219 4.320 -0.031 0.000 0.216 147 A C 2.370 180.063 177.584 0.182 0.000 1.186 147 A CA 1.744 53.948 52.037 0.278 0.000 0.620 147 A CB -0.823 18.428 19.000 0.418 0.000 0.822 147 A HN 0.302 nan 8.150 nan 0.000 0.443 148 A N -0.683 122.201 122.820 0.107 0.000 1.930 148 A HA 0.046 4.347 4.320 -0.031 0.000 0.217 148 A C 2.195 179.819 177.584 0.067 0.000 1.175 148 A CA 1.744 53.840 52.037 0.098 0.000 0.627 148 A CB -0.734 18.302 19.000 0.061 0.000 0.815 148 A HN 0.373 nan 8.150 nan 0.000 0.443 149 V N -0.375 119.552 119.914 0.021 0.000 2.379 149 V HA -0.150 3.951 4.120 -0.031 0.000 0.245 149 V C 2.968 179.228 176.094 0.277 0.000 1.044 149 V CA 1.651 64.023 62.300 0.120 0.000 1.036 149 V CB -1.068 30.828 31.823 0.121 0.000 0.664 149 V HN 0.573 nan 8.190 nan 0.000 0.453 150 A N 1.233 124.192 122.820 0.232 0.000 2.070 150 A HA -0.179 4.122 4.320 -0.031 0.000 0.220 150 A C 2.188 179.915 177.584 0.240 0.000 1.159 150 A CA 1.608 53.807 52.037 0.270 0.000 0.656 150 A CB -0.413 18.767 19.000 0.300 0.000 0.800 150 A HN 0.727 nan 8.150 nan 0.000 0.453 151 R N -2.672 117.955 120.500 0.213 0.000 2.393 151 R HA 0.318 4.639 4.340 -0.031 0.000 0.244 151 R C 1.288 177.683 176.300 0.159 0.000 0.920 151 R CA 0.272 56.474 56.100 0.169 0.000 1.076 151 R CB -0.289 30.105 30.300 0.156 0.000 1.119 151 R HN 0.368 nan 8.270 nan 0.000 0.524 152 F N 0.843 120.781 119.950 -0.020 0.000 2.399 152 F HA 0.384 4.895 4.527 -0.027 0.000 0.282 152 F C -0.007 175.669 175.800 -0.208 0.000 1.027 152 F CA -0.566 57.326 58.000 -0.179 0.000 1.333 152 F CB 0.379 39.168 39.000 -0.351 0.000 1.132 152 F HN -0.219 nan 8.300 nan 0.000 0.590 153 F N 1.471 121.491 119.950 0.116 0.000 2.396 153 F HA 0.218 4.724 4.527 -0.035 0.000 0.343 153 F C 1.846 177.662 175.800 0.027 0.000 1.104 153 F CA -0.093 57.917 58.000 0.017 0.000 1.161 153 F CB 1.006 40.122 39.000 0.193 0.000 1.146 153 F HN 0.037 nan 8.300 nan 0.000 0.522 154 S N 1.693 117.487 115.700 0.157 0.000 2.382 154 S HA 0.234 4.686 4.470 -0.031 0.000 0.228 154 S C 0.643 175.327 174.600 0.139 0.000 1.027 154 S CA 0.592 58.852 58.200 0.101 0.000 0.991 154 S CB -0.216 63.008 63.200 0.041 0.000 0.823 154 S HN 0.788 nan 8.310 nan 0.000 0.469 155 A N -0.362 122.558 122.820 0.166 0.000 2.604 155 A HA 0.757 5.058 4.320 -0.031 0.000 0.295 155 A C -0.627 177.051 177.584 0.156 0.000 1.067 155 A CA -0.621 51.507 52.037 0.152 0.000 0.683 155 A CB 1.417 20.479 19.000 0.104 0.000 1.281 155 A HN 0.314 nan 8.150 nan 0.000 0.407 156 S N -0.969 114.828 115.700 0.162 0.000 2.656 156 S HA 0.672 5.124 4.470 -0.031 0.000 0.273 156 S C -1.307 173.400 174.600 0.179 0.000 1.168 156 S CA -0.454 57.844 58.200 0.163 0.000 0.817 156 S CB 1.498 64.826 63.200 0.215 0.000 1.146 156 S HN 1.694 nan 8.310 nan 0.000 0.475 157 c N 2.316 121.050 118.600 0.223 0.000 2.356 157 c HA 0.767 5.318 4.570 -0.031 0.000 0.324 157 c C -1.039 173.207 174.090 0.260 0.000 1.167 157 c CA -0.141 56.327 56.329 0.232 0.000 1.420 157 c CB -1.073 41.607 42.510 0.283 0.000 2.036 157 c HN 0.612 nan 8.230 nan 0.000 0.435 158 V N 8.672 128.684 119.914 0.164 0.000 2.320 158 V HA 0.320 4.421 4.120 -0.031 0.000 0.268 158 V C -2.172 173.988 176.094 0.111 0.000 1.021 158 V CA -1.296 61.056 62.300 0.086 0.000 0.813 158 V CB 1.074 32.806 31.823 -0.151 0.000 1.054 158 V HN 0.730 nan 8.190 nan 0.000 0.444 159 P HA 0.145 nan 4.420 nan 0.000 0.263 159 P C 1.154 178.665 177.300 0.352 0.000 1.175 159 P CA 1.717 64.977 63.100 0.266 0.000 0.761 159 P CB 0.575 32.491 31.700 0.360 0.000 0.794 160 G N 1.501 110.463 108.800 0.270 0.000 2.199 160 G HA2 -0.188 3.754 3.960 -0.031 0.000 0.254 160 G HA3 -0.188 3.754 3.960 -0.031 0.000 0.254 160 G C 0.471 175.377 174.900 0.010 0.000 0.982 160 G CA 0.011 45.218 45.100 0.179 0.000 0.632 160 G HN 0.849 nan 8.290 nan 0.000 0.529 161 A N 0.038 122.856 122.820 -0.003 0.000 2.366 161 A HA 0.508 4.809 4.320 -0.031 0.000 0.249 161 A C 0.346 177.971 177.584 0.069 0.000 1.084 161 A CA 0.428 52.444 52.037 -0.035 0.000 0.794 161 A CB 0.306 19.276 19.000 -0.049 0.000 1.034 161 A HN 0.292 nan 8.150 nan 0.000 0.491 162 D N 0.894 121.394 120.400 0.167 0.000 2.348 162 D HA 0.106 4.727 4.640 -0.031 0.000 0.259 162 D C 1.088 177.469 176.300 0.135 0.000 1.296 162 D CA 0.225 54.319 54.000 0.158 0.000 0.931 162 D CB 0.450 41.373 40.800 0.206 0.000 1.067 162 D HN 0.510 nan 8.370 nan 0.000 0.503 163 K N 1.908 122.354 120.400 0.077 0.000 2.074 163 K HA -0.165 4.136 4.320 -0.031 0.000 0.209 163 K C 1.860 178.478 176.600 0.031 0.000 1.048 163 K CA 1.365 57.689 56.287 0.062 0.000 0.926 163 K CB -0.001 32.522 32.500 0.039 0.000 0.713 163 K HN 0.422 nan 8.250 nan 0.000 0.444 164 G N 0.774 109.571 108.800 -0.005 0.000 2.394 164 G HA2 -0.236 3.705 3.960 -0.031 0.000 0.215 164 G HA3 -0.236 3.705 3.960 -0.031 0.000 0.215 164 G C 1.426 176.257 174.900 -0.114 0.000 1.165 164 G CA 0.249 45.323 45.100 -0.043 0.000 0.784 164 G HN 0.222 nan 8.290 nan 0.000 0.535 165 Q N -0.817 118.852 119.800 -0.219 0.000 2.096 165 Q HA 0.064 4.385 4.340 -0.031 0.000 0.197 165 Q C 0.076 175.660 176.000 -0.693 0.000 0.964 165 Q CA 0.658 56.130 55.803 -0.552 0.000 0.838 165 Q CB 0.136 28.345 28.738 -0.882 0.000 0.906 165 Q HN 0.527 nan 8.270 nan 0.000 0.444 166 F N -0.583 119.389 119.950 0.037 0.000 2.531 166 F HA 0.313 4.823 4.527 -0.028 0.000 0.333 166 F C -1.951 173.881 175.800 0.054 0.000 1.292 166 F CA -2.151 55.881 58.000 0.054 0.000 1.184 166 F CB 1.086 40.120 39.000 0.056 0.000 1.426 166 F HN -0.024 nan 8.300 nan 0.000 0.559 167 P HA -0.163 nan 4.420 nan 0.000 0.216 167 P C 1.338 178.720 177.300 0.137 0.000 1.150 167 P CA 1.369 64.536 63.100 0.112 0.000 0.843 167 P CB 0.329 32.071 31.700 0.070 0.000 0.787 168 N N -0.632 118.167 118.700 0.166 0.000 2.149 168 N HA -0.103 4.619 4.740 -0.031 0.000 0.188 168 N C 1.543 177.161 175.510 0.181 0.000 1.019 168 N CA 0.970 54.122 53.050 0.169 0.000 0.857 168 N CB -0.940 37.661 38.487 0.190 0.000 0.997 168 N HN 0.196 nan 8.380 nan 0.000 0.426 169 L N -0.923 120.419 121.223 0.198 0.000 2.465 169 L HA -0.044 4.277 4.340 -0.031 0.000 0.224 169 L C 1.116 178.067 176.870 0.135 0.000 1.145 169 L CA 0.381 55.318 54.840 0.161 0.000 0.834 169 L CB -0.060 42.065 42.059 0.110 0.000 0.944 169 L HN 0.229 nan 8.230 nan 0.000 0.451 170 c N -1.939 116.741 118.600 0.133 0.000 3.392 170 c HA 0.108 4.659 4.570 -0.031 0.000 0.301 170 c C 2.605 176.762 174.090 0.111 0.000 1.354 170 c CA -0.578 55.821 56.329 0.117 0.000 1.732 170 c CB -0.078 42.491 42.510 0.098 0.000 2.269 170 c HN 0.437 nan 8.230 nan 0.000 0.673 171 R N 1.255 121.823 120.500 0.112 0.000 2.117 171 R HA -0.062 4.259 4.340 -0.031 0.000 0.243 171 R C 1.547 177.909 176.300 0.102 0.000 1.143 171 R CA 1.519 57.677 56.100 0.096 0.000 0.968 171 R CB -0.184 30.171 30.300 0.093 0.000 0.863 171 R HN 0.494 nan 8.270 nan 0.000 0.444 172 L N -0.083 121.219 121.223 0.132 0.000 2.591 172 L HA 0.082 4.403 4.340 -0.031 0.000 0.228 172 L C 0.417 177.436 176.870 0.249 0.000 1.133 172 L CA -0.545 54.395 54.840 0.168 0.000 0.880 172 L CB 0.136 42.287 42.059 0.153 0.000 1.033 172 L HN 0.194 nan 8.230 nan 0.000 0.450 173 c N 0.831 119.543 118.600 0.186 0.000 2.653 173 c HA 0.231 4.782 4.570 -0.031 0.000 0.421 173 c C 1.851 175.902 174.090 -0.064 0.000 1.334 173 c CA -0.158 56.254 56.329 0.138 0.000 1.885 173 c CB 0.805 43.380 42.510 0.107 0.000 2.645 173 c HN 0.538 nan 8.230 nan 0.000 0.601 174 A N 2.714 125.300 122.820 -0.390 0.000 2.251 174 A HA 0.369 4.670 4.320 -0.031 0.000 0.209 174 A C 1.283 178.718 177.584 -0.248 0.000 1.187 174 A CA 0.584 52.357 52.037 -0.441 0.000 0.823 174 A CB -0.487 17.968 19.000 -0.907 0.000 0.846 174 A HN 1.050 nan 8.150 nan 0.000 0.486 175 G N 0.677 109.377 108.800 -0.167 0.000 2.484 175 G HA2 0.373 4.314 3.960 -0.031 0.000 0.235 175 G HA3 0.373 4.314 3.960 -0.031 0.000 0.235 175 G C 0.308 175.168 174.900 -0.067 0.000 1.282 175 G CA 0.592 45.633 45.100 -0.098 0.000 0.857 175 G HN 0.443 nan 8.290 nan 0.000 0.571 176 T N 0.024 114.546 114.554 -0.054 0.000 2.882 176 T HA 0.624 4.955 4.350 -0.031 0.000 0.287 176 T C 1.276 175.961 174.700 -0.026 0.000 0.992 176 T CA 0.381 62.459 62.100 -0.037 0.000 1.076 176 T CB 1.365 70.213 68.868 -0.033 0.000 0.961 176 T HN 2.080 nan 8.240 nan 0.000 0.490 177 G N 2.701 111.491 108.800 -0.018 0.000 2.611 177 G HA2 -0.304 3.637 3.960 -0.031 0.000 0.301 177 G HA3 -0.304 3.637 3.960 -0.031 0.000 0.301 177 G C 0.774 175.667 174.900 -0.011 0.000 1.233 177 G CA 0.351 45.443 45.100 -0.012 0.000 0.993 177 G HN 0.707 nan 8.290 nan 0.000 0.553 178 E N 1.611 121.805 120.200 -0.011 0.000 2.338 178 E HA -0.046 4.286 4.350 -0.031 0.000 0.197 178 E C 2.260 178.852 176.600 -0.013 0.000 1.007 178 E CA 0.897 57.291 56.400 -0.009 0.000 0.849 178 E CB -0.316 29.379 29.700 -0.009 0.000 0.774 178 E HN 0.505 nan 8.360 nan 0.000 0.506 179 N N 1.234 119.922 118.700 -0.020 0.000 2.459 179 N HA -0.094 4.627 4.740 -0.031 0.000 0.181 179 N C 0.833 176.327 175.510 -0.026 0.000 1.046 179 N CA 0.305 53.338 53.050 -0.028 0.000 0.904 179 N CB 0.014 38.480 38.487 -0.036 0.000 0.964 179 N HN 0.160 nan 8.380 nan 0.000 0.444 180 K N 0.845 121.234 120.400 -0.019 0.000 2.472 180 K HA -0.041 4.260 4.320 -0.031 0.000 0.280 180 K C 0.453 177.061 176.600 0.014 0.000 1.028 180 K CA 0.195 56.476 56.287 -0.011 0.000 1.045 180 K CB 0.299 32.797 32.500 -0.004 0.000 0.902 180 K HN 0.212 nan 8.250 nan 0.000 0.478 181 c N 2.535 121.154 118.600 0.032 0.000 4.497 181 c HA -0.206 4.345 4.570 -0.031 0.000 0.268 181 c C 0.582 174.711 174.090 0.065 0.000 1.343 181 c CA 0.267 56.637 56.329 0.068 0.000 1.742 181 c CB -2.310 40.243 42.510 0.072 0.000 1.450 181 c HN 0.935 nan 8.230 nan 0.000 0.733 182 A N -0.165 122.667 122.820 0.020 0.000 2.462 182 A HA 0.472 4.773 4.320 -0.031 0.000 0.243 182 A C -0.142 177.405 177.584 -0.062 0.000 1.076 182 A CA 0.400 52.427 52.037 -0.018 0.000 0.773 182 A CB -0.028 18.930 19.000 -0.071 0.000 1.010 182 A HN 1.133 nan 8.150 nan 0.000 0.493 183 F N 3.217 123.021 119.950 -0.243 0.000 2.752 183 F HA 0.400 4.906 4.527 -0.035 0.000 0.332 183 F C 0.770 176.002 175.800 -0.946 0.000 1.188 183 F CA 0.806 58.570 58.000 -0.394 0.000 1.296 183 F CB -0.337 38.577 39.000 -0.143 0.000 1.526 183 F HN 0.690 nan 8.300 nan 0.000 0.576 184 S N -1.469 113.445 115.700 -1.310 0.000 2.636 184 S HA 0.212 4.663 4.470 -0.031 0.000 0.266 184 S C 0.457 174.642 174.600 -0.692 0.000 1.147 184 S CA -0.535 57.003 58.200 -1.104 0.000 0.815 184 S CB 1.014 63.964 63.200 -0.416 0.000 1.119 184 S HN -0.061 nan 8.310 nan 0.000 0.470 185 S N 0.541 116.087 115.700 -0.256 0.000 2.537 185 S HA -0.078 4.373 4.470 -0.031 0.000 0.240 185 S C 1.543 176.131 174.600 -0.021 0.000 0.981 185 S CA 1.193 59.397 58.200 0.007 0.000 0.948 185 S CB -0.521 62.714 63.200 0.058 0.000 0.759 185 S HN 0.651 nan 8.310 nan 0.000 0.531 186 Q N 0.610 120.359 119.800 -0.085 0.000 2.291 186 Q HA -0.037 4.284 4.340 -0.031 0.000 0.205 186 Q C 0.763 176.733 176.000 -0.049 0.000 0.970 186 Q CA 0.780 56.548 55.803 -0.059 0.000 0.876 186 Q CB 0.056 28.751 28.738 -0.071 0.000 0.935 186 Q HN 0.333 nan 8.270 nan 0.000 0.455 187 E N 0.542 120.715 120.200 -0.045 0.000 2.081 187 E HA 0.111 4.442 4.350 -0.031 0.000 0.276 187 E C -2.169 174.461 176.600 0.050 0.000 0.950 187 E CA -2.597 53.797 56.400 -0.009 0.000 0.776 187 E CB 1.246 30.960 29.700 0.025 0.000 1.094 187 E HN -0.178 nan 8.360 nan 0.000 0.402 188 P HA -0.156 nan 4.420 nan 0.000 0.217 188 P C -0.052 177.377 177.300 0.214 0.000 1.148 188 P CA 1.118 64.224 63.100 0.009 0.000 0.828 188 P CB 0.067 31.661 31.700 -0.176 0.000 0.783 189 Y N -2.424 117.926 120.300 0.084 0.000 2.537 189 Y HA 0.262 4.794 4.550 -0.031 0.000 0.303 189 Y C 0.732 176.698 175.900 0.109 0.000 1.176 189 Y CA -1.853 56.294 58.100 0.077 0.000 1.273 189 Y CB -1.557 36.940 38.460 0.063 0.000 1.110 189 Y HN -0.073 nan 8.280 nan 0.000 0.518 190 F N 0.398 120.409 119.950 0.103 0.000 2.389 190 F HA 0.466 4.975 4.527 -0.030 0.000 0.337 190 F C 1.050 176.822 175.800 -0.048 0.000 1.112 190 F CA 0.012 58.001 58.000 -0.018 0.000 1.192 190 F CB 0.692 39.638 39.000 -0.091 0.000 1.185 190 F HN 0.042 nan 8.300 nan 0.000 0.552 191 S N 3.219 118.245 115.700 -1.124 0.000 3.697 191 S HA -0.301 4.150 4.470 -0.031 0.000 0.638 191 S C 0.706 175.027 174.600 -0.464 0.000 2.176 191 S CA 0.536 58.091 58.200 -1.074 0.000 2.349 191 S CB -1.130 61.360 63.200 -1.185 0.000 0.329 191 S HN 0.799 nan 8.310 nan 0.000 1.794 192 Y N 1.018 121.170 120.300 -0.247 0.000 2.053 192 Y HA -0.143 4.385 4.550 -0.036 0.000 0.277 192 Y C 2.985 178.836 175.900 -0.082 0.000 1.159 192 Y CA 2.005 60.021 58.100 -0.140 0.000 1.125 192 Y CB -1.085 37.267 38.460 -0.181 0.000 0.969 192 Y HN 0.517 nan 8.280 nan 0.000 0.492 193 S N -0.335 115.420 115.700 0.092 0.000 2.399 193 S HA -0.136 4.315 4.470 -0.031 0.000 0.231 193 S C 2.345 177.015 174.600 0.117 0.000 1.022 193 S CA 1.059 59.319 58.200 0.099 0.000 0.983 193 S CB -0.936 62.303 63.200 0.065 0.000 0.803 193 S HN 0.665 nan 8.310 nan 0.000 0.480 194 G N 1.178 110.020 108.800 0.070 0.000 2.408 194 G HA2 0.016 3.957 3.960 -0.031 0.000 0.217 194 G HA3 0.016 3.957 3.960 -0.031 0.000 0.217 194 G C 1.524 176.463 174.900 0.066 0.000 1.150 194 G CA 0.764 45.946 45.100 0.137 0.000 0.776 194 G HN 0.560 nan 8.290 nan 0.000 0.542 195 A N 0.403 123.234 122.820 0.019 0.000 1.930 195 A HA 0.111 4.412 4.320 -0.031 0.000 0.217 195 A C 2.129 179.663 177.584 -0.083 0.000 1.175 195 A CA 1.435 53.447 52.037 -0.041 0.000 0.627 195 A CB -0.515 18.490 19.000 0.008 0.000 0.815 195 A HN 0.383 nan 8.150 nan 0.000 0.443 196 F N 0.802 120.665 119.950 -0.145 0.000 2.171 196 F HA -0.104 4.405 4.527 -0.031 0.000 0.300 196 F C 2.069 177.750 175.800 -0.199 0.000 1.090 196 F CA 1.994 59.883 58.000 -0.185 0.000 1.293 196 F CB -0.177 38.712 39.000 -0.185 0.000 1.013 196 F HN 0.216 nan 8.300 nan 0.000 0.486 197 K N -0.384 119.866 120.400 -0.251 0.000 2.097 197 K HA -0.225 4.077 4.320 -0.031 0.000 0.206 197 K C 2.483 178.766 176.600 -0.528 0.000 1.049 197 K CA 1.440 57.542 56.287 -0.309 0.000 0.933 197 K CB -0.792 31.709 32.500 0.002 0.000 0.717 197 K HN 0.473 nan 8.250 nan 0.000 0.442 198 c N 0.895 118.967 118.600 -0.881 0.000 2.413 198 c HA -0.112 4.439 4.570 -0.031 0.000 0.277 198 c C 2.478 176.226 174.090 -0.569 0.000 1.265 198 c CA 0.950 56.512 56.329 -1.277 0.000 1.752 198 c CB -0.890 40.944 42.510 -1.127 0.000 1.998 198 c HN 0.644 nan 8.230 nan 0.000 0.489 199 L N 1.143 122.102 121.223 -0.440 0.000 2.068 199 L HA 0.123 4.444 4.340 -0.031 0.000 0.204 199 L C 2.770 179.489 176.870 -0.252 0.000 1.076 199 L CA 2.048 56.717 54.840 -0.284 0.000 0.753 199 L CB -1.113 40.814 42.059 -0.221 0.000 0.910 199 L HN 0.327 nan 8.230 nan 0.000 0.439 200 R N -0.383 119.856 120.500 -0.435 0.000 2.103 200 R HA -0.196 4.126 4.340 -0.031 0.000 0.242 200 R C 1.489 177.696 176.300 -0.155 0.000 1.142 200 R CA 2.016 57.926 56.100 -0.316 0.000 0.960 200 R CB -0.305 29.651 30.300 -0.572 0.000 0.858 200 R HN 0.428 nan 8.270 nan 0.000 0.439 201 D N -1.339 118.964 120.400 -0.162 0.000 2.348 201 D HA 0.046 4.667 4.640 -0.031 0.000 0.216 201 D C 1.051 177.323 176.300 -0.046 0.000 0.970 201 D CA 1.208 55.172 54.000 -0.059 0.000 0.889 201 D CB 0.291 41.104 40.800 0.022 0.000 0.912 201 D HN 0.566 nan 8.370 nan 0.000 0.524 202 G N 0.116 108.866 108.800 -0.083 0.000 2.159 202 G HA2 -0.331 3.610 3.960 -0.031 0.000 0.256 202 G HA3 -0.331 3.610 3.960 -0.031 0.000 0.256 202 G C 1.273 176.147 174.900 -0.042 0.000 0.977 202 G CA 0.650 45.717 45.100 -0.056 0.000 0.652 202 G HN 0.498 nan 8.290 nan 0.000 0.531 203 A N -0.331 122.457 122.820 -0.053 0.000 1.930 203 A HA 0.532 4.833 4.320 -0.031 0.000 0.217 203 A C 1.726 179.286 177.584 -0.040 0.000 1.175 203 A CA 2.278 54.312 52.037 -0.006 0.000 0.627 203 A CB -0.163 18.885 19.000 0.079 0.000 0.815 203 A HN 1.917 nan 8.150 nan 0.000 0.443 204 G N -2.191 106.545 108.800 -0.106 0.000 2.600 204 G HA2 0.469 4.410 3.960 -0.031 0.000 0.303 204 G HA3 0.469 4.410 3.960 -0.031 0.000 0.303 204 G C -0.552 174.290 174.900 -0.096 0.000 1.253 204 G CA -0.084 44.951 45.100 -0.108 0.000 0.974 204 G HN 0.012 nan 8.290 nan 0.000 0.483 205 D N -1.190 119.153 120.400 -0.094 0.000 2.355 205 D HA 0.083 4.704 4.640 -0.031 0.000 0.206 205 D C 0.380 176.690 176.300 0.017 0.000 1.010 205 D CA 0.652 54.638 54.000 -0.023 0.000 0.875 205 D CB 1.547 42.281 40.800 -0.111 0.000 0.966 205 D HN 0.147 nan 8.370 nan 0.000 0.512 206 V N 0.101 119.922 119.914 -0.154 0.000 2.932 206 V HA 0.662 4.763 4.120 -0.031 0.000 0.307 206 V C -1.807 173.969 176.094 -0.529 0.000 1.147 206 V CA -0.803 61.329 62.300 -0.279 0.000 0.951 206 V CB 2.051 33.685 31.823 -0.316 0.000 1.031 206 V HN 0.042 nan 8.190 nan 0.000 0.426 207 A N 5.735 128.265 122.820 -0.483 0.000 2.318 207 A HA 0.850 5.151 4.320 -0.031 0.000 0.317 207 A C -1.218 176.093 177.584 -0.455 0.000 1.159 207 A CA -0.359 51.425 52.037 -0.421 0.000 0.799 207 A CB 0.791 19.701 19.000 -0.150 0.000 1.194 207 A HN 0.747 nan 8.150 nan 0.000 0.479 208 F N 4.024 123.915 119.950 -0.099 0.000 2.351 208 F HA 0.465 4.975 4.527 -0.028 0.000 0.362 208 F C 0.677 176.531 175.800 0.089 0.000 1.131 208 F CA -0.332 57.664 58.000 -0.007 0.000 1.187 208 F CB 0.058 39.023 39.000 -0.059 0.000 1.434 208 F HN 0.587 nan 8.300 nan 0.000 0.553 209 I N -0.482 120.244 120.570 0.259 0.000 3.767 209 I HA 0.641 4.792 4.170 -0.031 0.000 0.276 209 I C -0.852 175.439 176.117 0.290 0.000 1.128 209 I CA -1.439 60.047 61.300 0.309 0.000 1.212 209 I CB 1.858 39.977 38.000 0.198 0.000 1.369 209 I HN 0.174 nan 8.210 nan 0.000 0.459 210 K N 0.396 120.875 120.400 0.132 0.000 2.211 210 K HA 0.333 4.634 4.320 -0.031 0.000 0.237 210 K C 0.512 177.025 176.600 -0.145 0.000 1.002 210 K CA -0.402 55.872 56.287 -0.021 0.000 0.885 210 K CB 1.596 33.865 32.500 -0.384 0.000 1.136 210 K HN 0.657 nan 8.250 nan 0.000 0.448 211 E N 0.976 121.075 120.200 -0.169 0.000 2.268 211 E HA -0.165 4.166 4.350 -0.031 0.000 0.195 211 E C 1.172 177.579 176.600 -0.322 0.000 0.995 211 E CA 1.998 58.192 56.400 -0.342 0.000 0.836 211 E CB -0.290 28.913 29.700 -0.828 0.000 0.763 211 E HN 0.662 nan 8.360 nan 0.000 0.491 212 S N 0.057 115.551 115.700 -0.343 0.000 2.470 212 S HA -0.024 4.427 4.470 -0.031 0.000 0.225 212 S C 1.949 176.395 174.600 -0.258 0.000 1.006 212 S CA 0.794 58.855 58.200 -0.232 0.000 0.934 212 S CB -0.480 62.508 63.200 -0.354 0.000 0.778 212 S HN 0.241 nan 8.310 nan 0.000 0.517 213 T N 2.714 117.030 114.554 -0.398 0.000 2.624 213 T HA -0.149 4.183 4.350 -0.031 0.000 0.268 213 T C 1.819 176.077 174.700 -0.737 0.000 1.041 213 T CA 1.623 63.427 62.100 -0.493 0.000 1.159 213 T CB -0.999 67.596 68.868 -0.454 0.000 0.863 213 T HN 0.280 nan 8.240 nan 0.000 0.434 214 V N 0.609 119.953 119.914 -0.951 0.000 2.332 214 V HA -0.152 3.949 4.120 -0.031 0.000 0.248 214 V C 2.090 177.753 176.094 -0.719 0.000 1.055 214 V CA 1.740 63.338 62.300 -1.170 0.000 1.038 214 V CB -0.729 30.476 31.823 -1.030 0.000 0.651 214 V HN 0.476 nan 8.190 nan 0.000 0.450 215 F N 0.679 120.426 119.950 -0.339 0.000 2.186 215 F HA -0.046 4.460 4.527 -0.034 0.000 0.299 215 F C 2.465 178.150 175.800 -0.192 0.000 1.090 215 F CA 1.814 59.691 58.000 -0.206 0.000 1.307 215 F CB -0.445 38.456 39.000 -0.164 0.000 1.019 215 F HN 0.248 nan 8.300 nan 0.000 0.489 216 E N -0.328 119.829 120.200 -0.071 0.000 2.170 216 E HA -0.115 4.217 4.350 -0.031 0.000 0.191 216 E C 1.037 177.579 176.600 -0.096 0.000 0.981 216 E CA 1.005 57.352 56.400 -0.089 0.000 0.830 216 E CB -0.112 29.509 29.700 -0.131 0.000 0.775 216 E HN 0.306 nan 8.360 nan 0.000 0.470 217 D N 0.169 120.471 120.400 -0.164 0.000 2.349 217 D HA 0.071 4.692 4.640 -0.031 0.000 0.215 217 D C -0.009 176.307 176.300 0.027 0.000 1.016 217 D CA 0.399 54.363 54.000 -0.061 0.000 0.870 217 D CB 0.350 41.135 40.800 -0.025 0.000 0.917 217 D HN 0.054 nan 8.370 nan 0.000 0.524 218 L N 1.314 122.529 121.223 -0.013 0.000 2.262 218 L HA 0.191 4.513 4.340 -0.031 0.000 0.288 218 L C 1.328 178.217 176.870 0.031 0.000 1.035 218 L CA -0.356 54.510 54.840 0.042 0.000 0.820 218 L CB 1.605 43.684 42.059 0.034 0.000 1.204 218 L HN -0.117 nan 8.230 nan 0.000 0.424 219 S N -0.276 115.447 115.700 0.038 0.000 2.522 219 S HA -0.040 4.412 4.470 -0.031 0.000 0.227 219 S C 0.431 175.050 174.600 0.032 0.000 0.986 219 S CA 0.042 58.259 58.200 0.029 0.000 0.929 219 S CB -0.074 63.142 63.200 0.027 0.000 0.769 219 S HN 0.629 nan 8.310 nan 0.000 0.529 220 D N 1.148 121.572 120.400 0.041 0.000 2.462 220 D HA 0.270 4.892 4.640 -0.031 0.000 0.245 220 D C 0.479 176.809 176.300 0.049 0.000 1.122 220 D CA -0.420 53.604 54.000 0.040 0.000 0.864 220 D CB 1.428 42.252 40.800 0.041 0.000 1.098 220 D HN 0.161 nan 8.370 nan 0.000 0.541 221 E N 2.052 122.280 120.200 0.047 0.000 2.209 221 E HA -0.193 4.138 4.350 -0.031 0.000 0.196 221 E C 1.644 178.279 176.600 0.058 0.000 0.993 221 E CA 0.962 57.397 56.400 0.058 0.000 0.819 221 E CB 0.169 29.906 29.700 0.062 0.000 0.745 221 E HN 0.560 nan 8.360 nan 0.000 0.477 222 A N 1.417 124.266 122.820 0.048 0.000 2.019 222 A HA -0.239 4.062 4.320 -0.031 0.000 0.219 222 A C 1.988 179.605 177.584 0.054 0.000 1.164 222 A CA 1.407 53.470 52.037 0.043 0.000 0.644 222 A CB -0.370 18.648 19.000 0.030 0.000 0.805 222 A HN 0.248 nan 8.150 nan 0.000 0.449 223 E N -0.173 120.072 120.200 0.075 0.000 2.338 223 E HA -0.142 4.189 4.350 -0.031 0.000 0.197 223 E C 1.966 178.682 176.600 0.193 0.000 1.007 223 E CA 0.461 56.932 56.400 0.119 0.000 0.849 223 E CB -0.072 29.715 29.700 0.145 0.000 0.774 223 E HN 0.624 nan 8.360 nan 0.000 0.506 224 R N 0.520 121.103 120.500 0.138 0.000 2.159 224 R HA -0.130 4.191 4.340 -0.031 0.000 0.237 224 R C 1.416 177.798 176.300 0.137 0.000 1.131 224 R CA 1.359 57.537 56.100 0.130 0.000 0.982 224 R CB -0.101 30.212 30.300 0.021 0.000 0.868 224 R HN 0.204 nan 8.270 nan 0.000 0.453 225 D N 0.824 121.268 120.400 0.073 0.000 2.263 225 D HA -0.131 4.490 4.640 -0.031 0.000 0.208 225 D C 1.017 177.295 176.300 -0.037 0.000 0.971 225 D CA 1.029 55.041 54.000 0.020 0.000 0.867 225 D CB -0.060 40.742 40.800 0.004 0.000 0.929 225 D HN 0.413 nan 8.370 nan 0.000 0.492 226 E N -0.884 119.269 120.200 -0.079 0.000 2.502 226 E HA -0.016 4.315 4.350 -0.031 0.000 0.194 226 E C -0.289 175.922 176.600 -0.648 0.000 1.062 226 E CA 0.214 56.399 56.400 -0.358 0.000 0.867 226 E CB 0.215 29.634 29.700 -0.468 0.000 0.888 226 E HN 0.357 nan 8.360 nan 0.000 0.510 227 Y N 0.292 120.574 120.300 -0.030 0.000 2.545 227 Y HA 0.327 4.858 4.550 -0.031 0.000 0.348 227 Y C 0.185 176.056 175.900 -0.049 0.000 1.002 227 Y CA -1.104 56.978 58.100 -0.031 0.000 1.039 227 Y CB 1.751 40.214 38.460 0.005 0.000 1.271 227 Y HN -0.144 nan 8.280 nan 0.000 0.467 228 E N 1.372 121.635 120.200 0.105 0.000 2.459 228 E HA 0.721 5.052 4.350 -0.031 0.000 0.275 228 E C -1.820 174.806 176.600 0.042 0.000 0.987 228 E CA -1.155 55.268 56.400 0.039 0.000 0.828 228 E CB 2.386 32.073 29.700 -0.021 0.000 1.428 228 E HN 0.370 nan 8.360 nan 0.000 0.457 229 L N 0.847 122.089 121.223 0.031 0.000 2.342 229 L HA 0.483 4.805 4.340 -0.031 0.000 0.271 229 L C -0.638 176.247 176.870 0.026 0.000 1.008 229 L CA -1.052 53.816 54.840 0.047 0.000 0.818 229 L CB 1.342 43.452 42.059 0.085 0.000 1.296 229 L HN 0.301 nan 8.230 nan 0.000 0.427 230 L N 1.858 123.109 121.223 0.047 0.000 2.260 230 L HA 0.360 4.682 4.340 -0.031 0.000 0.289 230 L C -0.554 176.359 176.870 0.072 0.000 1.057 230 L CA -0.425 54.445 54.840 0.049 0.000 0.811 230 L CB 1.160 43.277 42.059 0.097 0.000 1.184 230 L HN 0.674 nan 8.230 nan 0.000 0.429 231 c N 4.304 122.929 118.600 0.042 0.000 2.405 231 c HA 0.260 4.811 4.570 -0.031 0.000 0.365 231 c C -0.812 173.302 174.090 0.041 0.000 1.233 231 c CA -0.979 55.368 56.329 0.030 0.000 2.230 231 c CB 0.962 43.473 42.510 0.001 0.000 2.443 231 c HN 0.616 nan 8.230 nan 0.000 0.556 232 P HA -0.100 nan 4.420 nan 0.000 0.225 232 P C 0.784 178.111 177.300 0.045 0.000 1.148 232 P CA 1.304 64.433 63.100 0.047 0.000 0.779 232 P CB -0.055 31.655 31.700 0.017 0.000 0.780 233 D N -2.039 118.374 120.400 0.022 0.000 2.328 233 D HA -0.055 4.567 4.640 -0.031 0.000 0.226 233 D C -0.074 176.245 176.300 0.031 0.000 1.066 233 D CA -0.164 53.850 54.000 0.023 0.000 0.861 233 D CB -1.142 39.661 40.800 0.005 0.000 0.912 233 D HN -0.034 nan 8.370 nan 0.000 0.521 234 N N 0.215 118.939 118.700 0.039 0.000 2.780 234 N HA -0.122 4.599 4.740 -0.031 0.000 0.247 234 N C -0.703 174.816 175.510 0.015 0.000 1.076 234 N CA 1.291 54.364 53.050 0.037 0.000 0.688 234 N CB -2.008 36.508 38.487 0.049 0.000 0.957 234 N HN 0.646 nan 8.380 nan 0.000 0.551 235 T N -2.896 111.661 114.554 0.005 0.000 2.887 235 T HA 0.751 5.082 4.350 -0.031 0.000 0.292 235 T C -0.041 174.646 174.700 -0.021 0.000 1.087 235 T CA -0.950 61.143 62.100 -0.012 0.000 1.009 235 T CB 2.622 71.483 68.868 -0.012 0.000 1.203 235 T HN 0.179 nan 8.240 nan 0.000 0.518 236 R N 0.403 120.880 120.500 -0.038 0.000 2.562 236 R HA 0.701 5.022 4.340 -0.031 0.000 0.298 236 R C -0.594 175.687 176.300 -0.032 0.000 0.961 236 R CA -0.851 55.221 56.100 -0.046 0.000 0.881 236 R CB 1.883 32.128 30.300 -0.092 0.000 1.159 236 R HN 0.577 nan 8.270 nan 0.000 0.450 237 K N 2.320 122.711 120.400 -0.016 0.000 2.480 237 K HA 0.455 4.757 4.320 -0.031 0.000 0.258 237 K C -2.710 173.895 176.600 0.008 0.000 0.990 237 K CA -2.244 54.038 56.287 -0.008 0.000 0.857 237 K CB 2.160 34.655 32.500 -0.008 0.000 1.384 237 K HN 0.241 nan 8.250 nan 0.000 0.446 238 P HA -0.110 nan 4.420 nan 0.000 0.268 238 P C 0.928 178.271 177.300 0.071 0.000 1.208 238 P CA -0.185 62.935 63.100 0.034 0.000 0.777 238 P CB 0.458 32.177 31.700 0.033 0.000 0.875 239 V N -0.226 119.731 119.914 0.072 0.000 2.867 239 V HA -0.202 3.900 4.120 -0.031 0.000 0.260 239 V C 1.160 177.483 176.094 0.381 0.000 1.099 239 V CA 2.095 64.448 62.300 0.088 0.000 1.122 239 V CB -1.317 30.402 31.823 -0.173 0.000 0.708 239 V HN 0.555 nan 8.190 nan 0.000 0.490 240 D N -0.552 120.077 120.400 0.382 0.000 2.340 240 D HA -0.049 4.572 4.640 -0.031 0.000 0.220 240 D C 1.130 177.371 176.300 -0.098 0.000 1.039 240 D CA 0.087 54.335 54.000 0.414 0.000 0.866 240 D CB -0.074 40.891 40.800 0.276 0.000 0.913 240 D HN 0.390 nan 8.370 nan 0.000 0.523 241 K N 1.009 121.375 120.400 -0.056 0.000 2.577 241 K HA 0.115 4.416 4.320 -0.031 0.000 0.210 241 K C 1.174 177.655 176.600 -0.197 0.000 1.048 241 K CA -0.438 55.732 56.287 -0.195 0.000 1.188 241 K CB -0.625 31.827 32.500 -0.079 0.000 0.910 241 K HN 0.300 nan 8.250 nan 0.000 0.483 242 F N 0.436 120.379 119.950 -0.012 0.000 2.202 242 F HA -0.111 4.394 4.527 -0.037 0.000 0.301 242 F C 1.559 177.281 175.800 -0.130 0.000 1.082 242 F CA 0.887 58.857 58.000 -0.050 0.000 1.313 242 F CB -0.519 38.441 39.000 -0.067 0.000 1.024 242 F HN -0.119 nan 8.300 nan 0.000 0.495 243 K N 0.180 120.274 120.400 -0.510 0.000 2.209 243 K HA -0.120 4.181 4.320 -0.031 0.000 0.204 243 K C 0.777 177.400 176.600 0.039 0.000 1.048 243 K CA 1.501 57.600 56.287 -0.313 0.000 0.940 243 K CB -0.254 32.037 32.500 -0.349 0.000 0.729 243 K HN 0.383 nan 8.250 nan 0.000 0.451 244 D N -1.105 119.265 120.400 -0.050 0.000 2.395 244 D HA 0.033 4.654 4.640 -0.031 0.000 0.213 244 D C -0.368 175.887 176.300 -0.076 0.000 1.110 244 D CA 0.205 54.177 54.000 -0.046 0.000 0.835 244 D CB 0.572 41.333 40.800 -0.067 0.000 0.965 244 D HN 0.031 nan 8.370 nan 0.000 0.505 245 c N 2.978 121.560 118.600 -0.029 0.000 3.452 245 c HA 0.244 4.795 4.570 -0.031 0.000 0.251 245 c C -0.834 173.306 174.090 0.083 0.000 1.160 245 c CA -0.459 55.857 56.329 -0.022 0.000 1.328 245 c CB -0.951 41.571 42.510 0.020 0.000 1.819 245 c HN 0.382 nan 8.230 nan 0.000 0.543 246 H N 1.495 120.641 119.070 0.127 0.000 2.985 246 H HA 0.500 5.030 4.556 -0.043 0.000 0.360 246 H C -0.537 174.895 175.328 0.173 0.000 1.221 246 H CA -0.815 55.348 56.048 0.192 0.000 1.121 246 H CB 0.898 30.843 29.762 0.306 0.000 1.854 246 H HN 0.159 nan 8.280 nan 0.000 0.551 247 L N 0.592 121.996 121.223 0.301 0.000 2.341 247 L HA 0.378 4.699 4.340 -0.031 0.000 0.214 247 L C 0.938 177.948 176.870 0.234 0.000 1.115 247 L CA 1.558 56.523 54.840 0.208 0.000 0.820 247 L CB -0.363 41.813 42.059 0.196 0.000 0.944 247 L HN 0.885 nan 8.230 nan 0.000 0.452 248 A N -1.309 121.733 122.820 0.369 0.000 2.583 248 A HA 0.604 4.905 4.320 -0.031 0.000 0.292 248 A C -0.972 176.699 177.584 0.145 0.000 1.045 248 A CA -0.724 51.466 52.037 0.255 0.000 0.672 248 A CB 1.125 20.178 19.000 0.090 0.000 1.283 248 A HN -0.093 nan 8.150 nan 0.000 0.419 249 R N 0.697 121.162 120.500 -0.059 0.000 2.480 249 R HA 0.663 4.984 4.340 -0.031 0.000 0.306 249 R C -1.211 174.888 176.300 -0.335 0.000 0.958 249 R CA -0.222 55.640 56.100 -0.396 0.000 0.861 249 R CB 1.528 31.520 30.300 -0.513 0.000 1.171 249 R HN 1.361 nan 8.270 nan 0.000 0.445 250 V N 1.440 121.083 119.914 -0.451 0.000 2.962 250 V HA 0.706 4.807 4.120 -0.031 0.000 0.313 250 V C -2.659 173.239 176.094 -0.327 0.000 1.099 250 V CA -2.531 59.542 62.300 -0.379 0.000 0.971 250 V CB 2.070 33.647 31.823 -0.410 0.000 1.028 250 V HN 0.650 nan 8.190 nan 0.000 0.430 251 P HA 0.183 nan 4.420 nan 0.000 0.271 251 P C 0.177 177.616 177.300 0.233 0.000 1.218 251 P CA 0.297 63.351 63.100 -0.078 0.000 0.780 251 P CB 0.982 32.436 31.700 -0.410 0.000 0.901 252 S N 2.047 117.979 115.700 0.387 0.000 2.580 252 S HA 0.051 4.502 4.470 -0.031 0.000 0.266 252 S C 0.366 175.397 174.600 0.717 0.000 1.354 252 S CA -0.275 58.291 58.200 0.610 0.000 1.008 252 S CB -0.515 62.708 63.200 0.038 0.000 0.898 252 S HN 0.470 nan 8.310 nan 0.000 0.555 253 H N 0.300 119.727 119.070 0.594 0.000 2.852 253 H HA 0.452 4.986 4.556 -0.036 0.000 0.362 253 H C 0.413 175.969 175.328 0.380 0.000 1.122 253 H CA 0.155 56.493 56.048 0.483 0.000 1.419 253 H CB 0.439 30.473 29.762 0.453 0.000 1.401 253 H HN 0.893 nan 8.280 nan 0.000 0.609 254 A N 2.146 125.203 122.820 0.396 0.000 2.515 254 A HA 0.412 4.713 4.320 -0.031 0.000 0.298 254 A C -0.822 176.885 177.584 0.205 0.000 1.059 254 A CA -0.737 51.441 52.037 0.235 0.000 0.698 254 A CB 1.252 20.171 19.000 -0.136 0.000 1.289 254 A HN 0.448 nan 8.150 nan 0.000 0.404 255 V N 2.113 122.176 119.914 0.249 0.000 2.508 255 V HA 0.389 4.491 4.120 -0.031 0.000 0.281 255 V C 0.567 176.677 176.094 0.027 0.000 1.041 255 V CA 0.050 62.461 62.300 0.185 0.000 1.016 255 V CB 0.666 32.665 31.823 0.293 0.000 0.984 255 V HN 0.990 nan 8.190 nan 0.000 0.478 256 V N 2.544 122.428 119.914 -0.049 0.000 2.850 256 V HA 1.081 5.182 4.120 -0.031 0.000 0.315 256 V C -0.010 176.014 176.094 -0.117 0.000 1.064 256 V CA -0.358 61.898 62.300 -0.075 0.000 0.979 256 V CB 1.571 33.358 31.823 -0.060 0.000 1.039 256 V HN 1.142 nan 8.190 nan 0.000 0.452 257 A N 2.387 125.156 122.820 -0.085 0.000 2.567 257 A HA 0.784 5.085 4.320 -0.031 0.000 0.289 257 A C -0.362 177.191 177.584 -0.053 0.000 1.177 257 A CA -1.234 50.750 52.037 -0.088 0.000 0.694 257 A CB 1.247 20.208 19.000 -0.065 0.000 1.292 257 A HN 0.890 nan 8.150 nan 0.000 0.425 258 R N 0.283 120.756 120.500 -0.044 0.000 2.590 258 R HA 0.264 4.585 4.340 -0.031 0.000 0.274 258 R C 0.709 177.002 176.300 -0.011 0.000 1.061 258 R CA 0.344 56.432 56.100 -0.020 0.000 1.081 258 R CB 0.526 30.816 30.300 -0.016 0.000 0.984 258 R HN 0.688 nan 8.270 nan 0.000 0.448 259 S N 0.700 116.399 115.700 -0.001 0.000 2.453 259 S HA -0.011 4.440 4.470 -0.031 0.000 0.231 259 S C 0.549 175.150 174.600 0.001 0.000 1.005 259 S CA 0.432 58.633 58.200 0.001 0.000 0.949 259 S CB 0.423 63.626 63.200 0.006 0.000 0.774 259 S HN 0.287 nan 8.310 nan 0.000 0.510 260 V N 2.527 122.441 119.914 0.001 0.000 2.487 260 V HA 0.336 4.437 4.120 -0.031 0.000 0.298 260 V C -0.395 175.698 176.094 -0.001 0.000 1.028 260 V CA -1.064 61.236 62.300 0.001 0.000 0.860 260 V CB 0.999 32.822 31.823 0.001 0.000 0.991 260 V HN 0.448 nan 8.190 nan 0.000 0.427 261 N N 3.020 121.720 118.700 0.000 0.000 2.725 261 N HA -0.175 4.546 4.740 -0.031 0.000 0.251 261 N C 1.137 176.644 175.510 -0.005 0.000 1.031 261 N CA 0.748 53.798 53.050 -0.001 0.000 0.720 261 N CB -0.492 37.994 38.487 -0.001 0.000 0.930 261 N HN 0.999 nan 8.380 nan 0.000 0.543 262 G N 0.052 108.849 108.800 -0.005 0.000 2.985 262 G HA2 -0.034 3.908 3.960 -0.031 0.000 0.209 262 G HA3 -0.034 3.908 3.960 -0.031 0.000 0.209 262 G C 0.448 175.343 174.900 -0.009 0.000 1.165 262 G CA 0.200 45.292 45.100 -0.014 0.000 0.776 262 G HN 0.418 nan 8.290 nan 0.000 0.541 263 K N -0.115 120.288 120.400 0.005 0.000 3.117 263 K HA -0.204 4.097 4.320 -0.031 0.000 0.269 263 K C 1.126 177.751 176.600 0.041 0.000 1.098 263 K CA 0.772 57.070 56.287 0.018 0.000 0.785 263 K CB -1.195 31.310 32.500 0.008 0.000 1.242 263 K HN 0.544 nan 8.250 nan 0.000 0.491 264 E N 0.855 121.081 120.200 0.044 0.000 2.070 264 E HA -0.225 4.106 4.350 -0.031 0.000 0.197 264 E C 1.246 177.924 176.600 0.131 0.000 1.004 264 E CA 1.587 58.031 56.400 0.074 0.000 0.805 264 E CB -0.023 29.704 29.700 0.045 0.000 0.744 264 E HN 0.366 nan 8.360 nan 0.000 0.451 265 D N 0.433 120.900 120.400 0.111 0.000 2.144 265 D HA -0.128 4.493 4.640 -0.031 0.000 0.199 265 D C 1.900 178.300 176.300 0.167 0.000 0.984 265 D CA 1.206 55.297 54.000 0.152 0.000 0.834 265 D CB -0.084 40.778 40.800 0.103 0.000 0.955 265 D HN 0.162 nan 8.370 nan 0.000 0.465 266 A N 0.876 123.764 122.820 0.113 0.000 1.873 266 A HA -0.094 4.207 4.320 -0.031 0.000 0.215 266 A C 2.371 180.022 177.584 0.113 0.000 1.186 266 A CA 0.648 52.738 52.037 0.089 0.000 0.616 266 A CB -0.613 18.420 19.000 0.055 0.000 0.823 266 A HN 0.143 nan 8.150 nan 0.000 0.442 267 I N -1.623 119.032 120.570 0.142 0.000 2.226 267 I HA -0.286 3.865 4.170 -0.031 0.000 0.245 267 I C 2.547 178.797 176.117 0.222 0.000 1.100 267 I CA 1.461 62.877 61.300 0.192 0.000 1.374 267 I CB -0.319 37.781 38.000 0.167 0.000 1.057 267 I HN 0.722 nan 8.210 nan 0.000 0.413 268 W N 2.343 123.682 121.300 0.064 0.000 2.381 268 W HA -0.233 4.409 4.660 -0.031 0.000 0.301 268 W C 2.329 178.886 176.519 0.063 0.000 1.205 268 W CA 1.718 59.096 57.345 0.054 0.000 1.285 268 W CB -0.363 29.126 29.460 0.050 0.000 1.133 268 W HN 0.270 nan 8.180 nan 0.000 0.521 269 N N 1.160 119.865 118.700 0.008 0.000 2.166 269 N HA -0.236 4.485 4.740 -0.031 0.000 0.186 269 N C 1.989 177.424 175.510 -0.123 0.000 1.019 269 N CA 1.561 54.562 53.050 -0.082 0.000 0.856 269 N CB -0.421 38.085 38.487 0.031 0.000 0.993 269 N HN 0.183 nan 8.380 nan 0.000 0.426 270 L N 1.515 122.709 121.223 -0.047 0.000 2.027 270 L HA -0.044 4.277 4.340 -0.031 0.000 0.206 270 L C 2.210 179.072 176.870 -0.013 0.000 1.074 270 L CA 1.332 56.173 54.840 0.001 0.000 0.745 270 L CB -0.704 41.395 42.059 0.066 0.000 0.898 270 L HN 0.183 nan 8.230 nan 0.000 0.433 271 L N -0.609 120.526 121.223 -0.147 0.000 2.056 271 L HA -0.181 4.140 4.340 -0.031 0.000 0.207 271 L C 2.824 179.471 176.870 -0.371 0.000 1.078 271 L CA 1.534 56.163 54.840 -0.351 0.000 0.749 271 L CB -0.617 41.029 42.059 -0.688 0.000 0.901 271 L HN 0.349 nan 8.230 nan 0.000 0.433 272 R N -0.077 120.034 120.500 -0.648 0.000 2.073 272 R HA -0.179 4.142 4.340 -0.031 0.000 0.234 272 R C 2.336 178.514 176.300 -0.204 0.000 1.134 272 R CA 1.473 57.242 56.100 -0.551 0.000 0.952 272 R CB -0.038 29.838 30.300 -0.707 0.000 0.850 272 R HN 0.407 nan 8.270 nan 0.000 0.433 273 Q N -0.320 119.396 119.800 -0.140 0.000 2.123 273 Q HA -0.052 4.270 4.340 -0.031 0.000 0.199 273 Q C 2.114 178.133 176.000 0.032 0.000 0.966 273 Q CA 1.304 57.083 55.803 -0.040 0.000 0.845 273 Q CB -0.068 28.663 28.738 -0.011 0.000 0.907 273 Q HN 0.435 nan 8.270 nan 0.000 0.439 274 A N 1.297 124.181 122.820 0.107 0.000 1.933 274 A HA -0.254 4.048 4.320 -0.031 0.000 0.218 274 A C 2.075 179.705 177.584 0.077 0.000 1.175 274 A CA 1.718 53.903 52.037 0.246 0.000 0.628 274 A CB -0.545 18.644 19.000 0.316 0.000 0.814 274 A HN 0.410 nan 8.150 nan 0.000 0.444 275 Q N -0.310 119.506 119.800 0.026 0.000 2.046 275 Q HA -0.207 4.114 4.340 -0.031 0.000 0.200 275 Q C 1.884 177.873 176.000 -0.018 0.000 0.975 275 Q CA 1.738 57.555 55.803 0.022 0.000 0.836 275 Q CB -0.164 28.641 28.738 0.112 0.000 0.896 275 Q HN 0.778 nan 8.270 nan 0.000 0.428 276 E N 0.188 120.365 120.200 -0.039 0.000 2.077 276 E HA -0.185 4.147 4.350 -0.031 0.000 0.193 276 E C 1.959 178.469 176.600 -0.150 0.000 0.989 276 E CA 1.324 57.681 56.400 -0.072 0.000 0.800 276 E CB 0.124 29.786 29.700 -0.064 0.000 0.746 276 E HN 0.292 nan 8.360 nan 0.000 0.452 277 K N -0.489 119.769 120.400 -0.236 0.000 2.211 277 K HA 0.035 4.337 4.320 -0.031 0.000 0.201 277 K C 0.781 176.885 176.600 -0.826 0.000 1.052 277 K CA 0.717 56.655 56.287 -0.581 0.000 0.973 277 K CB 0.330 32.365 32.500 -0.776 0.000 0.766 277 K HN 0.043 nan 8.250 nan 0.000 0.466 278 F N -0.231 119.707 119.950 -0.020 0.000 2.775 278 F HA 0.309 4.817 4.527 -0.032 0.000 0.313 278 F C 1.070 176.739 175.800 -0.217 0.000 1.121 278 F CA -0.898 57.062 58.000 -0.067 0.000 1.206 278 F CB 0.399 39.437 39.000 0.063 0.000 1.052 278 F HN -0.086 nan 8.300 nan 0.000 0.524 279 G N 0.043 108.814 108.800 -0.049 0.000 2.489 279 G HA2 0.159 4.101 3.960 -0.031 0.000 0.271 279 G HA3 0.159 4.101 3.960 -0.031 0.000 0.271 279 G C -0.361 174.582 174.900 0.072 0.000 1.427 279 G CA -0.592 44.510 45.100 0.004 0.000 1.057 279 G HN 0.033 nan 8.290 nan 0.000 0.532 280 K N 1.005 121.491 120.400 0.144 0.000 2.405 280 K HA -0.012 4.289 4.320 -0.031 0.000 0.273 280 K C 0.048 176.648 176.600 -0.000 0.000 1.116 280 K CA 0.765 57.079 56.287 0.046 0.000 1.155 280 K CB -0.660 31.823 32.500 -0.028 0.000 0.858 280 K HN 0.484 nan 8.250 nan 0.000 0.477 281 D N 2.976 123.371 120.400 -0.008 0.000 2.837 281 D HA -0.208 4.414 4.640 -0.031 0.000 0.230 281 D C 0.150 176.437 176.300 -0.021 0.000 1.152 281 D CA 0.720 54.710 54.000 -0.017 0.000 0.736 281 D CB -0.065 40.722 40.800 -0.022 0.000 1.084 281 D HN 0.598 nan 8.370 nan 0.000 0.429 282 K N 0.062 120.448 120.400 -0.024 0.000 2.218 282 K HA 0.099 4.400 4.320 -0.031 0.000 0.222 282 K C 1.114 177.689 176.600 -0.041 0.000 1.030 282 K CA 0.140 56.397 56.287 -0.051 0.000 0.946 282 K CB -0.378 32.068 32.500 -0.089 0.000 1.000 282 K HN 0.111 nan 8.250 nan 0.000 0.461 283 S N 2.812 118.505 115.700 -0.011 0.000 2.508 283 S HA 0.232 4.683 4.470 -0.031 0.000 0.284 283 S C -1.900 172.765 174.600 0.107 0.000 1.192 283 S CA -1.620 56.620 58.200 0.065 0.000 1.070 283 S CB 1.141 64.461 63.200 0.199 0.000 1.004 283 S HN 0.004 nan 8.310 nan 0.000 0.493 284 P HA 0.089 nan 4.420 nan 0.000 0.240 284 P C 0.559 177.922 177.300 0.105 0.000 1.190 284 P CA 0.314 63.456 63.100 0.070 0.000 0.781 284 P CB 0.247 31.976 31.700 0.049 0.000 0.931 285 K N -0.787 119.716 120.400 0.172 0.000 2.243 285 K HA 0.109 4.410 4.320 -0.031 0.000 0.201 285 K C 0.573 177.332 176.600 0.265 0.000 1.051 285 K CA 0.472 56.876 56.287 0.196 0.000 0.970 285 K CB -0.086 32.541 32.500 0.213 0.000 0.755 285 K HN 0.234 nan 8.250 nan 0.000 0.465 286 F N 0.674 120.689 119.950 0.107 0.000 2.635 286 F HA 0.256 4.764 4.527 -0.031 0.000 0.314 286 F C -1.809 174.022 175.800 0.050 0.000 1.119 286 F CA -0.926 57.070 58.000 -0.007 0.000 1.000 286 F CB 1.654 40.503 39.000 -0.251 0.000 1.278 286 F HN -0.284 nan 8.300 nan 0.000 0.446 287 Q N 5.350 124.574 119.800 -0.961 0.000 2.339 287 Q HA 0.383 4.704 4.340 -0.031 0.000 0.268 287 Q C 0.360 175.667 176.000 -1.155 0.000 1.027 287 Q CA -0.536 54.836 55.803 -0.718 0.000 0.759 287 Q CB 1.889 30.416 28.738 -0.352 0.000 1.244 287 Q HN 0.820 nan 8.270 nan 0.000 0.464 288 L N 1.875 122.503 121.223 -0.991 0.000 2.127 288 L HA -0.028 4.293 4.340 -0.031 0.000 0.211 288 L C 0.273 176.620 176.870 -0.870 0.000 1.089 288 L CA 1.882 56.084 54.840 -1.063 0.000 0.757 288 L CB 0.065 41.366 42.059 -1.263 0.000 0.899 288 L HN 0.667 nan 8.230 nan 0.000 0.434 289 F N -0.653 119.099 119.950 -0.331 0.000 2.750 289 F HA 0.500 5.009 4.527 -0.030 0.000 0.297 289 F C 1.004 176.707 175.800 -0.162 0.000 1.138 289 F CA -0.323 57.558 58.000 -0.198 0.000 1.346 289 F CB -0.404 38.471 39.000 -0.209 0.000 0.965 289 F HN -0.019 nan 8.300 nan 0.000 0.514 290 G N -0.785 107.952 108.800 -0.105 0.000 2.563 290 G HA2 0.613 4.554 3.960 -0.031 0.000 0.302 290 G HA3 0.613 4.554 3.960 -0.031 0.000 0.302 290 G C -1.095 173.756 174.900 -0.082 0.000 1.301 290 G CA -0.608 44.442 45.100 -0.084 0.000 0.965 290 G HN 0.008 nan 8.290 nan 0.000 0.480 291 S N 0.568 116.254 115.700 -0.023 0.000 2.570 291 S HA 0.694 5.145 4.470 -0.031 0.000 0.286 291 S C -2.528 172.082 174.600 0.017 0.000 1.099 291 S CA -0.673 57.533 58.200 0.011 0.000 0.913 291 S CB 2.104 65.331 63.200 0.044 0.000 1.085 291 S HN 0.502 nan 8.310 nan 0.000 0.480 292 P HA 0.176 nan 4.420 nan 0.000 0.270 292 P C -0.770 176.551 177.300 0.035 0.000 1.223 292 P CA -0.302 62.819 63.100 0.035 0.000 0.785 292 P CB 0.229 31.957 31.700 0.047 0.000 0.923 293 S N 1.100 116.818 115.700 0.030 0.000 2.673 293 S HA 0.248 4.700 4.470 -0.031 0.000 0.308 293 S C 1.509 176.130 174.600 0.036 0.000 1.246 293 S CA 0.682 58.901 58.200 0.030 0.000 1.077 293 S CB -0.851 62.365 63.200 0.026 0.000 0.814 293 S HN 0.978 nan 8.310 nan 0.000 0.503 294 G N 1.901 110.726 108.800 0.042 0.000 2.179 294 G HA2 -0.218 3.723 3.960 -0.031 0.000 0.260 294 G HA3 -0.218 3.723 3.960 -0.031 0.000 0.260 294 G C -0.100 174.837 174.900 0.061 0.000 0.977 294 G CA -0.108 45.022 45.100 0.049 0.000 0.641 294 G HN 0.610 nan 8.290 nan 0.000 0.533 295 Q N 0.187 120.025 119.800 0.062 0.000 2.214 295 Q HA 0.650 4.972 4.340 -0.031 0.000 0.251 295 Q C 0.027 176.084 176.000 0.096 0.000 0.936 295 Q CA -0.252 55.598 55.803 0.079 0.000 0.894 295 Q CB 1.378 30.156 28.738 0.067 0.000 1.252 295 Q HN 0.340 nan 8.270 nan 0.000 0.448 296 K N 1.902 122.385 120.400 0.139 0.000 2.376 296 K HA 0.213 4.514 4.320 -0.031 0.000 0.257 296 K C -0.871 175.813 176.600 0.140 0.000 0.939 296 K CA -0.567 55.800 56.287 0.133 0.000 0.809 296 K CB 1.368 33.960 32.500 0.153 0.000 1.121 296 K HN 0.501 nan 8.250 nan 0.000 0.425 297 D N 1.887 122.351 120.400 0.107 0.000 2.704 297 D HA -0.211 4.410 4.640 -0.031 0.000 0.232 297 D C -0.175 176.209 176.300 0.141 0.000 1.183 297 D CA 0.789 54.869 54.000 0.133 0.000 0.647 297 D CB -1.128 39.756 40.800 0.140 0.000 1.013 297 D HN 0.432 nan 8.370 nan 0.000 0.415 298 L N 0.359 121.649 121.223 0.112 0.000 2.500 298 L HA 0.097 4.418 4.340 -0.031 0.000 0.272 298 L C 2.050 178.943 176.870 0.037 0.000 1.149 298 L CA -0.255 54.636 54.840 0.084 0.000 0.897 298 L CB 0.211 42.317 42.059 0.078 0.000 1.178 298 L HN 0.279 nan 8.230 nan 0.000 0.473 299 L N 1.357 122.558 121.223 -0.036 0.000 3.015 299 L HA -0.338 3.983 4.340 -0.031 0.000 0.389 299 L C -0.150 176.352 176.870 -0.614 0.000 0.737 299 L CA 1.409 56.054 54.840 -0.324 0.000 3.213 299 L CB -1.195 40.578 42.059 -0.477 0.000 0.600 299 L HN 0.428 nan 8.230 nan 0.000 0.774 300 F N -0.953 119.098 119.950 0.167 0.000 2.650 300 F HA 0.601 5.108 4.527 -0.034 0.000 0.320 300 F C 0.327 176.286 175.800 0.266 0.000 1.091 300 F CA -1.035 57.140 58.000 0.291 0.000 0.962 300 F CB 0.909 40.118 39.000 0.348 0.000 1.363 300 F HN -0.289 nan 8.300 nan 0.000 0.482 301 K N 1.560 122.251 120.400 0.486 0.000 2.416 301 K HA 0.110 4.411 4.320 -0.031 0.000 0.283 301 K C -0.818 175.888 176.600 0.177 0.000 1.037 301 K CA 0.003 56.443 56.287 0.256 0.000 0.995 301 K CB -0.041 32.542 32.500 0.138 0.000 0.938 301 K HN 0.360 nan 8.250 nan 0.000 0.475 302 D N 2.732 123.190 120.400 0.097 0.000 2.443 302 D HA -0.017 4.604 4.640 -0.031 0.000 0.239 302 D C 0.100 176.375 176.300 -0.041 0.000 1.136 302 D CA 0.726 54.757 54.000 0.052 0.000 0.879 302 D CB 0.587 41.399 40.800 0.019 0.000 1.195 302 D HN 0.683 nan 8.370 nan 0.000 0.443 303 S N -1.099 114.581 115.700 -0.034 0.000 3.127 303 S HA -0.216 4.235 4.470 -0.031 0.000 0.281 303 S C 0.557 175.011 174.600 -0.243 0.000 1.293 303 S CA 0.837 58.965 58.200 -0.120 0.000 1.156 303 S CB -1.380 61.736 63.200 -0.141 0.000 1.389 303 S HN 0.813 nan 8.310 nan 0.000 0.672 304 A N 0.947 123.552 122.820 -0.358 0.000 2.366 304 A HA 0.648 4.949 4.320 -0.031 0.000 0.250 304 A C 1.310 178.282 177.584 -1.020 0.000 1.099 304 A CA 0.403 52.093 52.037 -0.579 0.000 0.794 304 A CB 0.054 18.674 19.000 -0.634 0.000 1.056 304 A HN 1.044 nan 8.150 nan 0.000 0.499 305 I N -3.337 116.698 120.570 -0.892 0.000 4.154 305 I HA 0.591 4.742 4.170 -0.031 0.000 0.334 305 I C 0.561 176.302 176.117 -0.627 0.000 1.371 305 I CA 0.375 61.269 61.300 -0.678 0.000 1.110 305 I CB 0.111 37.913 38.000 -0.330 0.000 1.085 305 I HN 0.872 nan 8.210 nan 0.000 0.398 306 G N 1.085 109.344 108.800 -0.900 0.000 2.344 306 G HA2 0.352 4.294 3.960 -0.031 0.000 0.282 306 G HA3 0.352 4.294 3.960 -0.031 0.000 0.282 306 G C -1.859 172.574 174.900 -0.779 0.000 1.281 306 G CA -0.709 44.053 45.100 -0.564 0.000 0.877 306 G HN 0.067 nan 8.290 nan 0.000 0.494 307 F N -0.144 119.859 119.950 0.087 0.000 2.613 307 F HA 0.831 5.338 4.527 -0.034 0.000 0.314 307 F C 0.369 176.366 175.800 0.329 0.000 1.075 307 F CA -0.740 57.382 58.000 0.203 0.000 0.945 307 F CB 2.609 41.789 39.000 0.299 0.000 1.310 307 F HN 0.575 nan 8.300 nan 0.000 0.467 308 S N 1.334 117.346 115.700 0.519 0.000 2.594 308 S HA 0.506 4.957 4.470 -0.031 0.000 0.296 308 S C -0.920 173.770 174.600 0.151 0.000 1.124 308 S CA -0.754 57.636 58.200 0.316 0.000 1.011 308 S CB 1.097 64.391 63.200 0.156 0.000 1.016 308 S HN 0.741 nan 8.310 nan 0.000 0.485 309 R N 3.362 123.673 120.500 -0.315 0.000 2.491 309 R HA 0.419 4.741 4.340 -0.031 0.000 0.283 309 R C -0.793 175.359 176.300 -0.246 0.000 1.072 309 R CA -0.271 55.437 56.100 -0.654 0.000 1.048 309 R CB 0.466 29.894 30.300 -1.453 0.000 0.983 309 R HN 0.571 nan 8.270 nan 0.000 0.450 310 V N 7.468 127.303 119.914 -0.132 0.000 2.461 310 V HA 0.218 4.320 4.120 -0.031 0.000 0.275 310 V C -1.895 174.161 176.094 -0.063 0.000 1.047 310 V CA -1.729 60.559 62.300 -0.020 0.000 0.955 310 V CB 1.215 33.060 31.823 0.038 0.000 0.988 310 V HN 0.836 nan 8.190 nan 0.000 0.471 311 P HA 0.151 nan 4.420 nan 0.000 0.267 311 P C -2.395 174.895 177.300 -0.018 0.000 1.200 311 P CA -0.804 62.273 63.100 -0.037 0.000 0.772 311 P CB -0.161 31.532 31.700 -0.012 0.000 0.855 312 P HA -0.004 nan 4.420 nan 0.000 0.270 312 P C 0.072 177.374 177.300 0.005 0.000 1.227 312 P CA 0.124 63.217 63.100 -0.011 0.000 0.788 312 P CB 0.429 32.120 31.700 -0.015 0.000 0.926 313 R N -2.187 118.319 120.500 0.009 0.000 4.016 313 R HA -0.199 4.123 4.340 -0.031 0.000 0.385 313 R C -0.067 176.251 176.300 0.030 0.000 1.158 313 R CA 0.484 56.594 56.100 0.017 0.000 1.117 313 R CB -2.304 28.004 30.300 0.013 0.000 1.635 313 R HN 0.403 nan 8.270 nan 0.000 0.560 314 I N 2.680 123.275 120.570 0.040 0.000 2.312 314 I HA 0.055 4.206 4.170 -0.031 0.000 0.291 314 I C 0.683 176.844 176.117 0.074 0.000 1.031 314 I CA -0.332 61.010 61.300 0.070 0.000 1.293 314 I CB 0.745 38.808 38.000 0.105 0.000 1.403 314 I HN 0.050 nan 8.210 nan 0.000 0.484 315 D N 3.819 124.266 120.400 0.079 0.000 2.432 315 D HA 0.188 4.810 4.640 -0.031 0.000 0.258 315 D C 1.172 177.544 176.300 0.120 0.000 1.146 315 D CA -0.418 53.627 54.000 0.074 0.000 1.015 315 D CB 0.563 41.397 40.800 0.056 0.000 1.107 315 D HN 0.436 nan 8.370 nan 0.000 0.529 316 S N -0.346 115.417 115.700 0.106 0.000 2.372 316 S HA -0.184 4.268 4.470 -0.031 0.000 0.227 316 S C 2.171 176.899 174.600 0.213 0.000 1.044 316 S CA 1.326 59.622 58.200 0.160 0.000 1.050 316 S CB -1.570 61.698 63.200 0.113 0.000 0.901 316 S HN 0.756 nan 8.310 nan 0.000 0.447 317 G N 1.816 110.714 108.800 0.162 0.000 2.469 317 G HA2 -0.133 3.808 3.960 -0.031 0.000 0.219 317 G HA3 -0.133 3.808 3.960 -0.031 0.000 0.219 317 G C 1.360 176.340 174.900 0.134 0.000 1.150 317 G CA 1.187 46.381 45.100 0.156 0.000 0.763 317 G HN 0.437 nan 8.290 nan 0.000 0.561 318 L N -0.983 120.316 121.223 0.126 0.000 2.109 318 L HA 0.107 4.428 4.340 -0.031 0.000 0.207 318 L C 2.416 179.360 176.870 0.123 0.000 1.086 318 L CA 0.985 55.886 54.840 0.103 0.000 0.760 318 L CB -0.925 41.187 42.059 0.089 0.000 0.910 318 L HN 0.376 nan 8.230 nan 0.000 0.437 319 Y N -0.265 120.071 120.300 0.060 0.000 2.145 319 Y HA -0.219 4.324 4.550 -0.010 0.000 0.286 319 Y C 2.252 178.195 175.900 0.071 0.000 1.145 319 Y CA 1.597 59.737 58.100 0.067 0.000 1.148 319 Y CB -0.168 38.344 38.460 0.086 0.000 0.981 319 Y HN 0.073 nan 8.280 nan 0.000 0.507 320 L N -0.623 120.698 121.223 0.164 0.000 2.141 320 L HA -0.091 4.230 4.340 -0.031 0.000 0.209 320 L C 2.575 179.435 176.870 -0.017 0.000 1.094 320 L CA 0.975 55.862 54.840 0.079 0.000 0.763 320 L CB -1.150 41.023 42.059 0.189 0.000 0.908 320 L HN 0.370 nan 8.230 nan 0.000 0.437 321 G N -0.223 108.577 108.800 0.001 0.000 2.601 321 G HA2 -0.240 3.702 3.960 -0.031 0.000 0.214 321 G HA3 -0.240 3.702 3.960 -0.031 0.000 0.214 321 G C 1.586 176.451 174.900 -0.059 0.000 1.132 321 G CA 1.022 46.111 45.100 -0.018 0.000 0.761 321 G HN 0.539 nan 8.290 nan 0.000 0.550 322 S N -0.699 114.934 115.700 -0.113 0.000 2.501 322 S HA 0.315 4.767 4.470 -0.031 0.000 0.220 322 S C 1.384 175.898 174.600 -0.143 0.000 0.997 322 S CA 0.140 58.257 58.200 -0.137 0.000 0.919 322 S CB 0.378 63.462 63.200 -0.193 0.000 0.778 322 S HN 0.425 nan 8.310 nan 0.000 0.523 323 G N -0.002 108.721 108.800 -0.129 0.000 2.444 323 G HA2 0.524 4.465 3.960 -0.031 0.000 0.268 323 G HA3 0.524 4.465 3.960 -0.031 0.000 0.268 323 G C -0.750 174.101 174.900 -0.081 0.000 1.203 323 G CA -0.108 44.918 45.100 -0.124 0.000 0.835 323 G HN 0.802 nan 8.290 nan 0.000 0.543 324 Y N -2.273 117.986 120.300 -0.069 0.000 2.571 324 Y HA 0.735 5.266 4.550 -0.031 0.000 0.341 324 Y C -1.063 174.844 175.900 0.012 0.000 1.076 324 Y CA -1.635 56.450 58.100 -0.025 0.000 1.029 324 Y CB 0.789 39.240 38.460 -0.015 0.000 1.308 324 Y HN 1.617 nan 8.280 nan 0.000 0.461 325 F N 0.549 120.512 119.950 0.022 0.000 2.507 325 F HA 0.854 5.362 4.527 -0.031 0.000 0.325 325 F C 0.347 176.177 175.800 0.049 0.000 1.116 325 F CA -1.081 56.947 58.000 0.046 0.000 0.930 325 F CB 1.086 40.095 39.000 0.015 0.000 1.146 325 F HN 1.669 nan 8.300 nan 0.000 0.447 326 T N 2.086 116.682 114.554 0.071 0.000 2.863 326 T HA 0.695 5.026 4.350 -0.031 0.000 0.299 326 T C 0.422 175.142 174.700 0.034 0.000 0.973 326 T CA 0.227 62.347 62.100 0.034 0.000 0.994 326 T CB -0.380 68.478 68.868 -0.018 0.000 0.961 326 T HN 2.044 nan 8.240 nan 0.000 0.552 327 A N 0.000 122.833 122.820 0.022 0.000 2.254 327 A HA 0.000 4.301 4.320 -0.031 0.000 0.244 327 A CA 0.000 52.050 52.037 0.021 0.000 0.836 327 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 327 A HN 0.000 nan 8.150 nan 0.000 0.486