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 3k1q_1_N DATA FIRST_RESID 1 DATA SEQUENCE MPLHMIPQVA HAMVRAAAAG RLTLYTRTRT ETTNFDHAEY VTCGRYTICA DATA SEQUENCE FCLTTLAPHA NVKTIQDSHA CSRQPNEAIR SLVEVSDKAQ TALVGSRTVD DATA SEQUENCE YHELDVKAGF VAPTADETIA PSKDIVELPF RTCDLDDSSA TACVRNHCQA DATA SEQUENCE GHDGVIHLPI LSGDFKLPNE HPTKPLDDTH PHDKVLTRCP KTGLLLVHDT DATA SEQUENCE HAHATAVVAT AATRAILMHD LLTSANADDG HQARSACYGP AFNNLTFACH DATA SEQUENCE STCASDMAHF DCGQIVGLDL HVEPSD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.363 32.600 -0.396 0.000 1.302 2 P HA 0.298 nan 4.420 nan 0.000 0.293 2 P C -0.649 176.385 177.300 -0.445 0.000 1.300 2 P CA -0.603 62.398 63.100 -0.164 0.000 0.792 2 P CB 1.192 32.797 31.700 -0.159 0.000 0.925 3 L N 5.445 126.524 121.223 -0.240 0.000 2.525 3 L HA 0.056 4.396 4.340 -0.000 0.000 0.278 3 L C -0.074 176.547 176.870 -0.415 0.000 1.218 3 L CA 0.787 55.437 54.840 -0.317 0.000 0.878 3 L CB -0.767 41.216 42.059 -0.128 0.000 1.127 3 L HN 0.468 nan 8.230 nan 0.000 0.492 4 H N 4.293 123.230 119.070 -0.221 0.000 2.928 4 H HA 0.535 5.091 4.556 -0.000 0.000 0.371 4 H C -0.268 174.954 175.328 -0.177 0.000 1.186 4 H CA -1.163 54.802 56.048 -0.139 0.000 1.134 4 H CB 1.206 30.924 29.762 -0.074 0.000 1.824 4 H HN 0.578 nan 8.280 nan 0.000 0.554 5 M N 1.936 121.555 119.600 0.032 0.000 2.516 5 M HA -0.244 4.236 4.480 -0.000 0.000 0.183 5 M C -0.141 176.124 176.300 -0.059 0.000 0.928 5 M CA -0.002 55.285 55.300 -0.021 0.000 0.573 5 M CB -1.221 31.363 32.600 -0.027 0.000 1.126 5 M HN 0.552 nan 8.290 nan 0.000 0.859 6 I N 1.286 121.830 120.570 -0.044 0.000 2.099 6 I HA -0.178 3.992 4.170 -0.000 0.000 0.239 6 I C -0.338 175.705 176.117 -0.123 0.000 1.066 6 I CA 2.053 63.308 61.300 -0.075 0.000 1.324 6 I CB -1.378 36.604 38.000 -0.030 0.000 1.037 6 I HN 0.339 nan 8.210 nan 0.000 0.401 7 P HA -0.185 nan 4.420 nan 0.000 0.218 7 P C 1.437 178.516 177.300 -0.369 0.000 1.146 7 P CA 1.414 64.372 63.100 -0.237 0.000 0.813 7 P CB -0.035 31.565 31.700 -0.166 0.000 0.778 8 Q N -0.925 118.782 119.800 -0.155 0.000 2.033 8 Q HA -0.044 4.296 4.340 -0.000 0.000 0.196 8 Q C 2.179 178.172 176.000 -0.012 0.000 0.970 8 Q CA 1.081 56.877 55.803 -0.012 0.000 0.828 8 Q CB -1.464 27.305 28.738 0.052 0.000 0.895 8 Q HN 0.049 nan 8.270 nan 0.000 0.440 9 V N 1.219 121.082 119.914 -0.084 0.000 2.594 9 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 9 V C 2.141 178.161 176.094 -0.124 0.000 1.069 9 V CA 1.610 63.846 62.300 -0.106 0.000 1.082 9 V CB -1.242 30.463 31.823 -0.196 0.000 0.680 9 V HN 0.405 nan 8.190 nan 0.000 0.469 10 A N -0.845 121.854 122.820 -0.201 0.000 1.902 10 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 10 A C 2.120 179.575 177.584 -0.214 0.000 1.181 10 A CA 1.869 53.715 52.037 -0.319 0.000 0.623 10 A CB -0.768 17.964 19.000 -0.447 0.000 0.818 10 A HN 0.594 nan 8.150 nan 0.000 0.443 11 H N -0.047 118.935 119.070 -0.146 0.000 2.289 11 H HA -0.166 4.390 4.556 -0.000 0.000 0.294 11 H C 2.552 177.813 175.328 -0.112 0.000 1.095 11 H CA 1.637 57.603 56.048 -0.138 0.000 1.256 11 H CB -0.789 28.916 29.762 -0.097 0.000 1.359 11 H HN 0.492 nan 8.280 nan 0.000 0.487 12 A N 0.872 123.735 122.820 0.072 0.000 1.877 12 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 12 A C 2.664 180.259 177.584 0.018 0.000 1.186 12 A CA 1.658 53.716 52.037 0.035 0.000 0.620 12 A CB -0.745 18.276 19.000 0.034 0.000 0.822 12 A HN 0.432 nan 8.150 nan 0.000 0.443 13 M N -0.550 119.045 119.600 -0.009 0.000 2.110 13 M HA -0.188 4.292 4.480 -0.000 0.000 0.257 13 M C 2.077 178.383 176.300 0.011 0.000 1.071 13 M CA 2.475 57.773 55.300 -0.004 0.000 1.096 13 M CB -0.349 32.219 32.600 -0.054 0.000 1.300 13 M HN 0.238 nan 8.290 nan 0.000 0.411 14 V N 0.288 120.197 119.914 -0.009 0.000 2.594 14 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 14 V C 2.397 178.485 176.094 -0.011 0.000 1.069 14 V CA 2.067 64.371 62.300 0.007 0.000 1.082 14 V CB -0.678 31.154 31.823 0.015 0.000 0.680 14 V HN 0.548 nan 8.190 nan 0.000 0.469 15 R N 0.753 121.242 120.500 -0.018 0.000 2.115 15 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 15 R C 2.096 178.389 176.300 -0.012 0.000 1.111 15 R CA 1.853 57.939 56.100 -0.023 0.000 0.976 15 R CB -0.855 29.434 30.300 -0.019 0.000 0.870 15 R HN 0.498 nan 8.270 nan 0.000 0.445 16 A N 0.107 122.933 122.820 0.009 0.000 1.933 16 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 16 A C 2.339 179.923 177.584 0.000 0.000 1.175 16 A CA 1.609 53.655 52.037 0.014 0.000 0.628 16 A CB -0.946 18.081 19.000 0.045 0.000 0.814 16 A HN 0.455 nan 8.150 nan 0.000 0.444 17 A N -0.046 122.778 122.820 0.007 0.000 1.877 17 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 17 A C 2.483 180.053 177.584 -0.024 0.000 1.186 17 A CA 2.084 54.121 52.037 0.001 0.000 0.620 17 A CB -1.002 18.010 19.000 0.020 0.000 0.822 17 A HN 1.078 nan 8.150 nan 0.000 0.443 18 A N -0.781 122.020 122.820 -0.033 0.000 2.015 18 A HA 0.348 4.668 4.320 -0.000 0.000 0.219 18 A C 1.847 179.394 177.584 -0.063 0.000 1.163 18 A CA 1.528 53.534 52.037 -0.052 0.000 0.646 18 A CB -0.515 18.451 19.000 -0.056 0.000 0.806 18 A HN 1.159 nan 8.150 nan 0.000 0.448 19 A N -1.561 121.220 122.820 -0.064 0.000 2.842 19 A HA 0.490 4.810 4.320 -0.000 0.000 0.298 19 A C 1.658 179.180 177.584 -0.103 0.000 1.293 19 A CA 0.831 52.815 52.037 -0.088 0.000 0.959 19 A CB -1.178 17.759 19.000 -0.104 0.000 1.119 19 A HN 1.701 nan 8.150 nan 0.000 0.564 20 G N 0.532 109.290 108.800 -0.069 0.000 3.246 20 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.227 20 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.227 20 G C 0.744 175.615 174.900 -0.047 0.000 1.291 20 G CA 0.474 45.540 45.100 -0.056 0.000 0.900 20 G HN 0.531 nan 8.290 nan 0.000 0.538 21 R N 0.786 121.244 120.500 -0.071 0.000 2.488 21 R HA 0.336 4.676 4.340 -0.000 0.000 0.306 21 R C -0.369 175.944 176.300 0.022 0.000 1.271 21 R CA 0.071 56.155 56.100 -0.026 0.000 1.022 21 R CB -0.212 30.050 30.300 -0.063 0.000 1.054 21 R HN 0.506 nan 8.270 nan 0.000 0.500 22 L N 2.163 123.405 121.223 0.031 0.000 2.372 22 L HA 0.257 4.597 4.340 -0.000 0.000 0.274 22 L C 0.120 177.030 176.870 0.066 0.000 0.988 22 L CA -0.266 54.606 54.840 0.054 0.000 0.833 22 L CB 1.957 44.041 42.059 0.043 0.000 1.236 22 L HN 0.457 nan 8.230 nan 0.000 0.410 23 T N 2.679 117.292 114.554 0.099 0.000 3.416 23 T HA 0.123 4.473 4.350 -0.000 0.000 0.247 23 T C 0.375 175.144 174.700 0.116 0.000 0.973 23 T CA -0.188 61.985 62.100 0.121 0.000 1.166 23 T CB -0.561 68.409 68.868 0.171 0.000 1.040 23 T HN 0.422 nan 8.240 nan 0.000 0.746 24 L N 4.256 125.509 121.223 0.050 0.000 2.648 24 L HA 0.361 4.701 4.340 -0.000 0.000 0.238 24 L C -0.576 176.260 176.870 -0.057 0.000 1.316 24 L CA -0.814 54.039 54.840 0.021 0.000 1.241 24 L CB -0.985 41.072 42.059 -0.003 0.000 1.499 24 L HN 0.702 nan 8.230 nan 0.000 0.411 25 Y N 0.734 120.936 120.300 -0.163 0.000 2.434 25 Y HA 0.306 4.856 4.550 -0.000 0.000 0.341 25 Y C 0.796 176.415 175.900 -0.469 0.000 0.965 25 Y CA -0.378 57.446 58.100 -0.458 0.000 1.205 25 Y CB 0.893 38.795 38.460 -0.931 0.000 1.121 25 Y HN 0.309 nan 8.280 nan 0.000 0.507 26 T N 5.311 119.818 114.554 -0.078 0.000 2.874 26 T HA 0.151 4.501 4.350 -0.000 0.000 0.281 26 T C 1.316 176.175 174.700 0.265 0.000 0.994 26 T CA -0.829 61.353 62.100 0.137 0.000 1.015 26 T CB 0.583 69.485 68.868 0.056 0.000 1.028 26 T HN 0.871 nan 8.240 nan 0.000 0.523 27 R N 1.903 122.652 120.500 0.414 0.000 2.290 27 R HA -0.232 4.108 4.340 -0.000 0.000 0.232 27 R C 1.969 178.558 176.300 0.482 0.000 1.110 27 R CA 3.102 59.486 56.100 0.474 0.000 0.871 27 R CB -2.515 27.997 30.300 0.353 0.000 0.964 27 R HN 0.774 nan 8.270 nan 0.000 0.410 28 T N -2.737 112.024 114.554 0.346 0.000 3.044 28 T HA 0.134 4.484 4.350 -0.000 0.000 0.255 28 T C 1.240 176.131 174.700 0.318 0.000 1.073 28 T CA 0.082 62.379 62.100 0.328 0.000 1.125 28 T CB 0.137 69.120 68.868 0.191 0.000 0.908 28 T HN 0.321 nan 8.240 nan 0.000 0.480 29 R N 1.255 121.808 120.500 0.087 0.000 2.255 29 R HA 0.360 4.700 4.340 -0.000 0.000 0.326 29 R C 0.692 176.486 176.300 -0.843 0.000 0.986 29 R CA -0.099 55.865 56.100 -0.227 0.000 0.847 29 R CB 0.833 31.048 30.300 -0.142 0.000 1.111 29 R HN 0.155 nan 8.270 nan 0.000 0.452 30 T N 1.778 115.661 114.554 -1.118 0.000 2.803 30 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 30 T C 0.194 174.391 174.700 -0.838 0.000 1.052 30 T CA 1.381 62.533 62.100 -1.580 0.000 1.136 30 T CB -0.061 68.425 68.868 -0.636 0.000 0.864 30 T HN 0.469 nan 8.240 nan 0.000 0.467 31 E N 0.009 119.924 120.200 -0.474 0.000 2.266 31 E HA 0.364 4.714 4.350 -0.000 0.000 0.268 31 E C -0.836 175.631 176.600 -0.221 0.000 0.879 31 E CA -0.282 55.950 56.400 -0.280 0.000 0.762 31 E CB 1.483 31.073 29.700 -0.182 0.000 1.199 31 E HN -0.188 nan 8.360 nan 0.000 0.422 32 T N 2.872 117.336 114.554 -0.151 0.000 4.280 32 T HA 0.008 4.358 4.350 -0.000 0.000 0.245 32 T C 1.296 175.921 174.700 -0.125 0.000 1.100 32 T CA 0.720 62.761 62.100 -0.098 0.000 1.137 32 T CB -0.697 68.159 68.868 -0.020 0.000 1.296 32 T HN 0.640 nan 8.240 nan 0.000 0.998 33 T N 1.014 115.486 114.554 -0.138 0.000 2.639 33 T HA -0.107 4.243 4.350 -0.000 0.000 0.261 33 T C 0.979 175.576 174.700 -0.172 0.000 1.053 33 T CA 0.568 62.581 62.100 -0.146 0.000 1.158 33 T CB -0.543 68.253 68.868 -0.120 0.000 0.863 33 T HN 0.646 nan 8.240 nan 0.000 0.413 34 N N 0.193 118.813 118.700 -0.133 0.000 2.467 34 N HA 0.140 4.880 4.740 -0.000 0.000 0.262 34 N C -0.221 175.244 175.510 -0.076 0.000 1.234 34 N CA -0.770 52.211 53.050 -0.115 0.000 0.952 34 N CB 0.007 38.452 38.487 -0.071 0.000 1.158 34 N HN 0.013 nan 8.380 nan 0.000 0.463 35 F N 0.138 120.005 119.950 -0.138 0.000 2.712 35 F HA 0.061 4.588 4.527 0.000 0.000 0.297 35 F C 0.421 176.044 175.800 -0.295 0.000 1.278 35 F CA -0.668 57.226 58.000 -0.177 0.000 1.441 35 F CB -1.580 37.335 39.000 -0.142 0.000 1.063 35 F HN 0.631 nan 8.300 nan 0.000 0.511 36 D N 0.888 121.244 120.400 -0.072 0.000 2.558 36 D HA 0.001 4.641 4.640 -0.000 0.000 0.221 36 D C 0.062 176.177 176.300 -0.309 0.000 1.143 36 D CA -0.270 53.509 54.000 -0.368 0.000 1.010 36 D CB -0.750 39.932 40.800 -0.196 0.000 1.068 36 D HN 0.294 nan 8.370 nan 0.000 0.511 37 H N 1.007 119.920 119.070 -0.261 0.000 2.801 37 H HA -0.071 4.485 4.556 -0.000 0.000 0.226 37 H C 0.125 175.171 175.328 -0.470 0.000 0.679 37 H CA -0.018 55.799 56.048 -0.386 0.000 1.495 37 H CB -1.441 27.957 29.762 -0.607 0.000 1.319 37 H HN 0.331 nan 8.280 nan 0.000 0.428 38 A N 2.578 125.418 122.820 0.033 0.000 2.492 38 A HA 0.131 4.451 4.320 -0.000 0.000 0.236 38 A C 1.397 179.200 177.584 0.365 0.000 1.078 38 A CA 0.469 52.588 52.037 0.137 0.000 0.773 38 A CB 0.106 19.190 19.000 0.139 0.000 1.023 38 A HN 0.972 nan 8.150 nan 0.000 0.504 39 E N -0.868 119.600 120.200 0.446 0.000 2.367 39 E HA 0.115 4.465 4.350 -0.000 0.000 0.204 39 E C -0.664 176.217 176.600 0.468 0.000 0.840 39 E CA 0.194 56.903 56.400 0.515 0.000 1.051 39 E CB 0.331 30.398 29.700 0.612 0.000 1.051 39 E HN 0.786 nan 8.360 nan 0.000 0.509 40 Y N -0.719 119.691 120.300 0.184 0.000 2.681 40 Y HA 0.597 5.147 4.550 -0.000 0.000 0.347 40 Y C -1.252 174.741 175.900 0.154 0.000 1.029 40 Y CA -1.342 56.833 58.100 0.124 0.000 1.279 40 Y CB 0.745 39.233 38.460 0.047 0.000 1.096 40 Y HN -0.326 nan 8.280 nan 0.000 0.580 41 V N 3.026 123.110 119.914 0.284 0.000 2.304 41 V HA 0.131 4.251 4.120 -0.000 0.000 0.269 41 V C 0.661 176.862 176.094 0.178 0.000 1.036 41 V CA -0.472 61.952 62.300 0.207 0.000 0.840 41 V CB 1.020 32.942 31.823 0.165 0.000 1.036 41 V HN 0.863 nan 8.190 nan 0.000 0.466 42 T N 0.997 115.654 114.554 0.171 0.000 3.333 42 T HA -0.050 4.300 4.350 -0.000 0.000 0.240 42 T C 0.295 175.071 174.700 0.127 0.000 0.961 42 T CA -0.200 61.980 62.100 0.134 0.000 1.215 42 T CB -0.696 68.245 68.868 0.121 0.000 1.031 42 T HN 0.650 nan 8.240 nan 0.000 0.709 43 C N 4.902 124.289 119.300 0.146 0.000 2.298 43 C HA 0.632 5.092 4.460 -0.000 0.000 0.451 43 C C 1.626 176.710 174.990 0.157 0.000 1.028 43 C CA 0.136 59.238 59.018 0.140 0.000 1.324 43 C CB -2.504 25.316 27.740 0.133 0.000 1.534 43 C HN 1.295 nan 8.230 nan 0.000 0.528 44 G N 5.938 114.810 108.800 0.120 0.000 2.352 44 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.283 44 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.283 44 G C 0.862 175.828 174.900 0.110 0.000 0.946 44 G CA 0.723 45.888 45.100 0.108 0.000 1.317 44 G HN 0.977 nan 8.290 nan 0.000 0.478 45 R N -1.761 118.776 120.500 0.062 0.000 3.872 45 R HA -0.257 4.083 4.340 -0.000 0.000 0.377 45 R C 0.723 176.979 176.300 -0.074 0.000 0.628 45 R CA 2.129 58.225 56.100 -0.007 0.000 1.612 45 R CB -1.572 28.701 30.300 -0.046 0.000 2.008 45 R HN 0.698 nan 8.270 nan 0.000 0.414 46 Y N 3.108 123.419 120.300 0.017 0.000 2.644 46 Y HA -0.011 4.539 4.550 -0.000 0.000 0.354 46 Y C 0.699 176.613 175.900 0.022 0.000 1.166 46 Y CA 1.125 59.231 58.100 0.009 0.000 1.591 46 Y CB 0.253 38.717 38.460 0.006 0.000 1.346 46 Y HN 0.048 nan 8.280 nan 0.000 0.497 47 T N 2.568 117.132 114.554 0.016 0.000 3.058 47 T HA 0.126 4.476 4.350 -0.000 0.000 0.249 47 T C 0.389 175.160 174.700 0.118 0.000 0.949 47 T CA -0.402 61.739 62.100 0.070 0.000 1.204 47 T CB -1.013 67.853 68.868 -0.004 0.000 0.963 47 T HN 0.384 nan 8.240 nan 0.000 0.634 48 I N 2.380 123.044 120.570 0.157 0.000 2.752 48 I HA 0.040 4.210 4.170 -0.000 0.000 0.289 48 I C 0.930 177.144 176.117 0.162 0.000 1.197 48 I CA -0.118 61.270 61.300 0.146 0.000 1.432 48 I CB 0.258 38.338 38.000 0.132 0.000 1.359 48 I HN 0.686 nan 8.210 nan 0.000 0.571 49 C N 6.824 126.199 119.300 0.125 0.000 2.386 49 C HA 0.575 5.035 4.460 -0.000 0.000 0.318 49 C C 1.360 176.417 174.990 0.112 0.000 1.128 49 C CA -0.530 58.575 59.018 0.145 0.000 1.438 49 C CB -0.065 27.709 27.740 0.056 0.000 1.987 49 C HN 0.956 nan 8.230 nan 0.000 0.426 50 A N 3.790 126.717 122.820 0.178 0.000 1.972 50 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 50 A C 1.616 179.269 177.584 0.114 0.000 1.169 50 A CA 1.408 53.519 52.037 0.123 0.000 0.635 50 A CB -0.621 18.452 19.000 0.121 0.000 0.810 50 A HN 0.883 nan 8.150 nan 0.000 0.446 51 F N 0.088 120.026 119.950 -0.020 0.000 2.101 51 F HA -0.380 4.147 4.527 -0.000 0.000 0.298 51 F C 2.321 177.871 175.800 -0.417 0.000 1.076 51 F CA 1.872 59.786 58.000 -0.143 0.000 1.248 51 F CB -0.568 38.279 39.000 -0.255 0.000 0.999 51 F HN 0.526 nan 8.300 nan 0.000 0.488 52 C N -3.009 116.011 119.300 -0.466 0.000 3.386 52 C HA 0.582 5.042 4.460 -0.000 0.000 0.279 52 C C 1.510 175.906 174.990 -0.989 0.000 1.508 52 C CA -0.877 57.354 59.018 -1.312 0.000 1.801 52 C CB -0.728 26.311 27.740 -1.168 0.000 2.798 52 C HN 0.577 nan 8.230 nan 0.000 0.605 53 L N 0.749 121.740 121.223 -0.388 0.000 5.459 53 L HA -0.314 4.026 4.340 -0.000 0.000 0.434 53 L C 1.664 178.541 176.870 0.012 0.000 0.928 53 L CA 1.929 56.741 54.840 -0.047 0.000 1.385 53 L CB -2.481 39.638 42.059 0.100 0.000 1.435 53 L HN 0.615 nan 8.230 nan 0.000 0.641 54 T N -1.023 113.441 114.554 -0.151 0.000 4.842 54 T HA 0.320 4.670 4.350 -0.000 0.000 0.411 54 T C 0.562 175.238 174.700 -0.039 0.000 1.089 54 T CA 0.538 62.591 62.100 -0.078 0.000 0.931 54 T CB 0.184 69.001 68.868 -0.085 0.000 1.582 54 T HN 0.507 nan 8.240 nan 0.000 0.470 55 T N -1.941 112.598 114.554 -0.025 0.000 2.903 55 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 55 T C 0.636 175.321 174.700 -0.025 0.000 1.093 55 T CA -0.747 61.365 62.100 0.021 0.000 1.002 55 T CB 1.519 70.453 68.868 0.110 0.000 1.127 55 T HN 0.509 nan 8.240 nan 0.000 0.488 56 L N -0.855 120.355 121.223 -0.022 0.000 3.449 56 L HA -0.279 4.061 4.340 -0.000 0.000 0.077 56 L C 1.106 177.900 176.870 -0.127 0.000 4.433 56 L CA 1.927 56.727 54.840 -0.066 0.000 0.491 56 L CB -1.772 40.233 42.059 -0.089 0.000 3.547 56 L HN 1.139 nan 8.230 nan 0.000 0.760 57 A N 0.550 123.283 122.820 -0.146 0.000 2.324 57 A HA 0.705 5.025 4.320 -0.000 0.000 0.330 57 A C -2.335 175.093 177.584 -0.259 0.000 1.165 57 A CA -1.245 50.662 52.037 -0.216 0.000 0.813 57 A CB 0.788 19.706 19.000 -0.136 0.000 1.197 57 A HN 0.162 nan 8.150 nan 0.000 0.484 58 P HA 0.056 nan 4.420 nan 0.000 0.267 58 P C 0.184 177.434 177.300 -0.084 0.000 1.200 58 P CA 0.367 63.282 63.100 -0.308 0.000 0.772 58 P CB 0.228 31.660 31.700 -0.446 0.000 0.855 59 H N 0.825 119.846 119.070 -0.082 0.000 2.353 59 H HA 0.063 4.619 4.556 -0.000 0.000 0.300 59 H C 0.958 176.303 175.328 0.029 0.000 1.090 59 H CA 0.913 56.960 56.048 -0.002 0.000 1.327 59 H CB 0.233 30.050 29.762 0.092 0.000 1.383 59 H HN 0.547 nan 8.280 nan 0.000 0.508 60 A N -0.088 122.842 122.820 0.183 0.000 2.567 60 A HA 0.321 4.641 4.320 -0.000 0.000 0.289 60 A C -0.488 177.143 177.584 0.078 0.000 1.177 60 A CA -0.782 51.319 52.037 0.106 0.000 0.694 60 A CB 0.798 19.866 19.000 0.114 0.000 1.292 60 A HN 0.206 nan 8.150 nan 0.000 0.425 61 N N -0.546 118.190 118.700 0.059 0.000 2.413 61 N HA 0.218 4.958 4.740 -0.000 0.000 0.207 61 N C -0.532 175.030 175.510 0.087 0.000 1.206 61 N CA 0.258 53.346 53.050 0.064 0.000 0.832 61 N CB 0.235 38.746 38.487 0.041 0.000 1.037 61 N HN 0.309 nan 8.380 nan 0.000 0.467 62 V N 0.810 120.787 119.914 0.105 0.000 2.184 62 V HA 0.161 4.281 4.120 -0.000 0.000 0.262 62 V C 1.004 177.181 176.094 0.138 0.000 1.209 62 V CA -0.428 61.932 62.300 0.100 0.000 1.070 62 V CB 0.671 32.540 31.823 0.077 0.000 1.244 62 V HN 0.027 nan 8.190 nan 0.000 0.477 63 K N 1.938 122.431 120.400 0.155 0.000 2.286 63 K HA -0.182 4.138 4.320 -0.000 0.000 0.203 63 K C 2.256 178.939 176.600 0.138 0.000 1.045 63 K CA 1.846 58.264 56.287 0.217 0.000 0.935 63 K CB -0.512 32.126 32.500 0.230 0.000 0.737 63 K HN 0.883 nan 8.250 nan 0.000 0.460 64 T N -0.661 113.937 114.554 0.074 0.000 2.674 64 T HA -0.181 4.169 4.350 -0.000 0.000 0.265 64 T C 1.924 176.628 174.700 0.007 0.000 1.039 64 T CA 1.511 63.624 62.100 0.022 0.000 1.150 64 T CB -0.672 68.201 68.868 0.010 0.000 0.864 64 T HN 0.373 nan 8.240 nan 0.000 0.427 65 I N -0.044 120.545 120.570 0.031 0.000 2.394 65 I HA -0.027 4.143 4.170 -0.000 0.000 0.251 65 I C 2.632 178.796 176.117 0.078 0.000 1.136 65 I CA 1.200 62.494 61.300 -0.011 0.000 1.425 65 I CB -0.694 37.282 38.000 -0.040 0.000 1.079 65 I HN 0.066 nan 8.210 nan 0.000 0.425 66 Q N 1.553 121.514 119.800 0.268 0.000 2.084 66 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 66 Q C 1.954 178.196 176.000 0.402 0.000 0.978 66 Q CA 2.067 58.148 55.803 0.463 0.000 0.844 66 Q CB -0.378 28.640 28.738 0.466 0.000 0.898 66 Q HN 0.572 nan 8.270 nan 0.000 0.426 67 D N -0.820 119.673 120.400 0.155 0.000 2.144 67 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 67 D C 1.810 177.923 176.300 -0.312 0.000 0.984 67 D CA 1.022 54.880 54.000 -0.237 0.000 0.834 67 D CB -0.008 40.584 40.800 -0.346 0.000 0.955 67 D HN 0.124 nan 8.370 nan 0.000 0.465 68 S N -0.032 115.561 115.700 -0.178 0.000 2.359 68 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 68 S C 1.744 176.229 174.600 -0.192 0.000 1.035 68 S CA 0.788 58.859 58.200 -0.215 0.000 1.018 68 S CB -0.350 62.744 63.200 -0.176 0.000 0.876 68 S HN 0.402 nan 8.310 nan 0.000 0.448 69 H N 1.347 120.337 119.070 -0.132 0.000 2.321 69 H HA -0.164 4.392 4.556 -0.000 0.000 0.295 69 H C 2.450 177.652 175.328 -0.211 0.000 1.102 69 H CA 1.609 57.587 56.048 -0.118 0.000 1.266 69 H CB -0.709 29.033 29.762 -0.034 0.000 1.363 69 H HN 0.453 nan 8.280 nan 0.000 0.492 70 A N 0.959 123.678 122.820 -0.169 0.000 1.834 70 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 70 A C 2.921 179.949 177.584 -0.926 0.000 1.203 70 A CA 1.765 53.530 52.037 -0.453 0.000 0.621 70 A CB -1.328 17.320 19.000 -0.587 0.000 0.841 70 A HN 0.574 nan 8.150 nan 0.000 0.446 71 C N -0.199 118.171 119.300 -1.549 0.000 2.391 71 C HA -0.198 4.262 4.460 -0.000 0.000 0.276 71 C C 3.162 178.014 174.990 -0.230 0.000 1.191 71 C CA 1.421 59.870 59.018 -0.947 0.000 1.808 71 C CB -1.826 25.594 27.740 -0.533 0.000 2.095 71 C HN 0.641 nan 8.230 nan 0.000 0.478 72 S N 0.709 116.277 115.700 -0.221 0.000 2.365 72 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 72 S C 1.572 176.107 174.600 -0.108 0.000 1.039 72 S CA 1.857 59.980 58.200 -0.130 0.000 1.033 72 S CB -0.420 62.703 63.200 -0.128 0.000 0.887 72 S HN 0.872 nan 8.310 nan 0.000 0.447 73 R N 1.364 121.785 120.500 -0.133 0.000 2.547 73 R HA 0.277 4.617 4.340 -0.000 0.000 0.258 73 R C 1.428 177.822 176.300 0.157 0.000 1.115 73 R CA 0.061 56.123 56.100 -0.065 0.000 1.152 73 R CB -0.199 29.997 30.300 -0.173 0.000 1.221 73 R HN 0.176 nan 8.270 nan 0.000 0.539 74 Q N 1.979 121.941 119.800 0.270 0.000 2.133 74 Q HA -0.105 4.235 4.340 -0.000 0.000 0.208 74 Q C -0.769 175.274 176.000 0.071 0.000 0.991 74 Q CA 2.021 57.975 55.803 0.251 0.000 0.867 74 Q CB -0.789 28.115 28.738 0.276 0.000 0.911 74 Q HN 0.320 nan 8.270 nan 0.000 0.417 75 P HA -0.141 nan 4.420 nan 0.000 0.216 75 P C 0.704 178.016 177.300 0.020 0.000 1.150 75 P CA 1.312 64.421 63.100 0.016 0.000 0.837 75 P CB -0.119 31.587 31.700 0.009 0.000 0.786 76 N N -0.424 118.303 118.700 0.045 0.000 2.135 76 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 76 N C 1.781 177.312 175.510 0.035 0.000 1.027 76 N CA 1.107 54.194 53.050 0.063 0.000 0.849 76 N CB -0.230 38.334 38.487 0.129 0.000 1.002 76 N HN 0.137 nan 8.380 nan 0.000 0.425 77 E N 0.450 120.667 120.200 0.029 0.000 2.033 77 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 77 E C 1.869 178.427 176.600 -0.069 0.000 1.011 77 E CA 1.568 57.946 56.400 -0.036 0.000 0.815 77 E CB -0.200 29.429 29.700 -0.117 0.000 0.755 77 E HN 0.372 nan 8.360 nan 0.000 0.451 78 A N 1.444 124.219 122.820 -0.074 0.000 1.917 78 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 78 A C 2.304 179.864 177.584 -0.040 0.000 1.182 78 A CA 1.978 53.977 52.037 -0.063 0.000 0.633 78 A CB -1.120 17.847 19.000 -0.056 0.000 0.819 78 A HN 0.604 nan 8.150 nan 0.000 0.448 79 I N -3.145 117.405 120.570 -0.033 0.000 2.226 79 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 79 I C 2.376 178.470 176.117 -0.038 0.000 1.100 79 I CA 1.991 63.267 61.300 -0.041 0.000 1.374 79 I CB -0.500 37.476 38.000 -0.042 0.000 1.057 79 I HN 0.220 nan 8.210 nan 0.000 0.413 80 R N 2.048 122.532 120.500 -0.026 0.000 2.080 80 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 80 R C 2.233 178.517 176.300 -0.026 0.000 1.137 80 R CA 2.621 58.707 56.100 -0.023 0.000 0.943 80 R CB -1.039 29.254 30.300 -0.011 0.000 0.846 80 R HN 0.534 nan 8.270 nan 0.000 0.431 81 S N 1.570 117.251 115.700 -0.033 0.000 2.370 81 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 81 S C 1.911 176.509 174.600 -0.004 0.000 1.033 81 S CA 1.273 59.456 58.200 -0.030 0.000 1.011 81 S CB -0.413 62.757 63.200 -0.050 0.000 0.852 81 S HN 0.310 nan 8.310 nan 0.000 0.457 82 L N 1.919 123.144 121.223 0.003 0.000 2.017 82 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 82 L C 2.199 179.110 176.870 0.068 0.000 1.073 82 L CA 1.537 56.406 54.840 0.048 0.000 0.745 82 L CB -0.593 41.488 42.059 0.036 0.000 0.894 82 L HN 0.136 nan 8.230 nan 0.000 0.432 83 V N -0.272 119.646 119.914 0.007 0.000 2.358 83 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 83 V C 2.582 178.689 176.094 0.022 0.000 1.047 83 V CA 1.600 63.900 62.300 -0.001 0.000 1.035 83 V CB -0.695 31.097 31.823 -0.052 0.000 0.658 83 V HN 0.448 nan 8.190 nan 0.000 0.452 84 E N 0.375 120.578 120.200 0.006 0.000 2.021 84 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 84 E C 2.321 178.938 176.600 0.029 0.000 1.015 84 E CA 1.864 58.266 56.400 0.004 0.000 0.824 84 E CB -0.732 28.963 29.700 -0.007 0.000 0.762 84 E HN 0.447 nan 8.360 nan 0.000 0.454 85 V N 1.706 121.646 119.914 0.042 0.000 2.230 85 V HA -0.365 3.755 4.120 -0.000 0.000 0.256 85 V C 2.488 178.641 176.094 0.098 0.000 1.064 85 V CA 2.556 64.894 62.300 0.065 0.000 1.050 85 V CB -1.029 30.843 31.823 0.081 0.000 0.666 85 V HN 0.221 nan 8.190 nan 0.000 0.457 86 S N -0.368 115.436 115.700 0.174 0.000 2.402 86 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 86 S C 1.095 175.777 174.600 0.138 0.000 1.030 86 S CA 1.553 59.898 58.200 0.241 0.000 1.003 86 S CB -0.372 63.092 63.200 0.440 0.000 0.813 86 S HN 0.691 nan 8.310 nan 0.000 0.477 87 D N 0.370 120.825 120.400 0.091 0.000 2.894 87 D HA 0.341 4.981 4.640 -0.000 0.000 0.248 87 D C 0.686 177.001 176.300 0.025 0.000 1.291 87 D CA 0.122 54.153 54.000 0.050 0.000 0.840 87 D CB 0.473 41.294 40.800 0.036 0.000 1.044 87 D HN 0.365 nan 8.370 nan 0.000 0.484 88 K N -0.683 119.733 120.400 0.027 0.000 2.954 88 K HA 0.347 4.667 4.320 -0.000 0.000 0.181 88 K C -0.339 176.263 176.600 0.002 0.000 2.022 88 K CA -0.038 56.257 56.287 0.013 0.000 1.440 88 K CB 1.199 33.706 32.500 0.012 0.000 2.298 88 K HN 0.021 nan 8.250 nan 0.000 0.597 89 A N 1.603 124.427 122.820 0.006 0.000 2.560 89 A HA 0.549 4.869 4.320 -0.000 0.000 0.300 89 A C -1.901 175.672 177.584 -0.019 0.000 1.062 89 A CA -0.632 51.393 52.037 -0.020 0.000 0.767 89 A CB 1.443 20.428 19.000 -0.025 0.000 1.288 89 A HN 0.146 nan 8.150 nan 0.000 0.396 90 Q N -0.406 119.349 119.800 -0.076 0.000 2.782 90 Q HA 0.654 4.994 4.340 -0.000 0.000 0.308 90 Q C -0.286 175.527 176.000 -0.311 0.000 0.883 90 Q CA -0.235 55.478 55.803 -0.150 0.000 0.755 90 Q CB -0.201 28.504 28.738 -0.056 0.000 1.454 90 Q HN 1.698 nan 8.270 nan 0.000 0.452 91 T N -0.514 113.717 114.554 -0.538 0.000 2.419 91 T HA 0.251 4.601 4.350 -0.000 0.000 0.229 91 T C 0.621 174.949 174.700 -0.619 0.000 1.095 91 T CA 0.146 61.915 62.100 -0.552 0.000 1.402 91 T CB -1.082 67.373 68.868 -0.688 0.000 1.078 91 T HN 1.005 nan 8.240 nan 0.000 0.485 92 A N 4.204 126.681 122.820 -0.572 0.000 2.520 92 A HA 0.348 4.668 4.320 -0.000 0.000 0.235 92 A C 0.901 178.121 177.584 -0.607 0.000 1.065 92 A CA -0.674 51.061 52.037 -0.503 0.000 0.764 92 A CB -0.039 18.764 19.000 -0.329 0.000 1.002 92 A HN 1.180 nan 8.150 nan 0.000 0.502 93 L N 3.690 124.708 121.223 -0.341 0.000 2.583 93 L HA 0.169 4.509 4.340 -0.000 0.000 0.280 93 L C -0.186 176.573 176.870 -0.185 0.000 1.261 93 L CA 0.476 55.177 54.840 -0.231 0.000 1.164 93 L CB -0.669 41.290 42.059 -0.166 0.000 1.402 93 L HN 0.344 nan 8.230 nan 0.000 0.443 94 V N 6.006 125.813 119.914 -0.178 0.000 2.338 94 V HA 0.538 4.658 4.120 -0.000 0.000 0.255 94 V C 1.078 177.171 176.094 -0.002 0.000 1.082 94 V CA 0.190 62.455 62.300 -0.058 0.000 0.951 94 V CB -0.591 31.247 31.823 0.024 0.000 1.102 94 V HN 1.019 nan 8.190 nan 0.000 0.489 95 G N 4.304 113.083 108.800 -0.034 0.000 2.881 95 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.681 95 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.681 95 G C -0.240 174.634 174.900 -0.043 0.000 1.567 95 G CA 0.015 45.096 45.100 -0.031 0.000 1.013 95 G HN 1.135 nan 8.290 nan 0.000 0.580 96 S N 0.279 115.950 115.700 -0.050 0.000 2.571 96 S HA 0.599 5.069 4.470 -0.000 0.000 0.284 96 S C 1.453 176.026 174.600 -0.045 0.000 1.128 96 S CA 0.054 58.215 58.200 -0.066 0.000 0.970 96 S CB 1.384 64.526 63.200 -0.096 0.000 1.039 96 S HN 0.795 nan 8.310 nan 0.000 0.485 97 R N 1.615 122.092 120.500 -0.038 0.000 2.122 97 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 97 R C 1.161 177.476 176.300 0.026 0.000 1.129 97 R CA 2.175 58.272 56.100 -0.006 0.000 0.925 97 R CB -1.032 29.271 30.300 0.004 0.000 0.850 97 R HN 0.771 nan 8.270 nan 0.000 0.431 98 T N 0.080 114.663 114.554 0.049 0.000 3.500 98 T HA 0.241 4.591 4.350 -0.000 0.000 0.244 98 T C 1.243 176.039 174.700 0.160 0.000 0.962 98 T CA 0.116 62.305 62.100 0.149 0.000 0.932 98 T CB -0.614 68.389 68.868 0.226 0.000 1.096 98 T HN 0.122 nan 8.240 nan 0.000 0.617 99 V N -0.613 119.335 119.914 0.057 0.000 0.662 99 V HA -0.360 3.760 4.120 -0.000 0.000 0.092 99 V C 0.502 176.600 176.094 0.008 0.000 1.183 99 V CA 2.162 64.471 62.300 0.015 0.000 3.189 99 V CB -1.521 30.294 31.823 -0.014 0.000 0.403 99 V HN 0.878 nan 8.190 nan 0.000 0.389 100 D N -1.858 118.559 120.400 0.028 0.000 2.491 100 D HA 0.335 4.975 4.640 -0.000 0.000 0.232 100 D C -0.676 175.695 176.300 0.117 0.000 1.334 100 D CA -0.363 53.667 54.000 0.050 0.000 0.909 100 D CB -0.129 40.699 40.800 0.046 0.000 1.513 100 D HN 0.424 nan 8.370 nan 0.000 0.514 101 Y N 1.583 121.894 120.300 0.019 0.000 2.470 101 Y HA 0.189 4.739 4.550 -0.000 0.000 0.284 101 Y C 0.616 176.610 175.900 0.156 0.000 1.188 101 Y CA -0.114 58.027 58.100 0.069 0.000 1.269 101 Y CB -0.008 38.481 38.460 0.048 0.000 1.094 101 Y HN 0.411 nan 8.280 nan 0.000 0.518 102 H N -1.921 117.229 119.070 0.134 0.000 2.894 102 H HA 0.776 5.332 4.556 -0.000 0.000 0.368 102 H C -1.440 173.905 175.328 0.030 0.000 1.181 102 H CA -2.252 53.838 56.048 0.069 0.000 1.146 102 H CB 1.848 31.637 29.762 0.045 0.000 1.839 102 H HN -0.098 nan 8.280 nan 0.000 0.557 103 E N 0.861 120.969 120.200 -0.153 0.000 2.335 103 E HA 0.406 4.756 4.350 -0.000 0.000 0.280 103 E C -1.979 174.490 176.600 -0.220 0.000 0.918 103 E CA -0.726 55.575 56.400 -0.166 0.000 0.765 103 E CB 1.845 31.516 29.700 -0.048 0.000 1.218 103 E HN 0.572 nan 8.360 nan 0.000 0.425 104 L N 4.127 125.220 121.223 -0.216 0.000 2.360 104 L HA 0.490 4.830 4.340 -0.000 0.000 0.265 104 L C -1.205 175.556 176.870 -0.182 0.000 1.066 104 L CA -0.170 54.551 54.840 -0.199 0.000 0.929 104 L CB 0.637 42.563 42.059 -0.222 0.000 1.306 104 L HN 0.391 nan 8.230 nan 0.000 0.434 105 D N 4.161 124.469 120.400 -0.153 0.000 2.518 105 D HA 0.099 4.739 4.640 -0.000 0.000 0.230 105 D C 0.942 177.102 176.300 -0.233 0.000 1.138 105 D CA 0.028 53.943 54.000 -0.142 0.000 0.964 105 D CB 1.259 42.021 40.800 -0.063 0.000 1.011 105 D HN 0.359 nan 8.370 nan 0.000 0.517 106 V N -0.327 119.338 119.914 -0.416 0.000 3.297 106 V HA 0.088 4.208 4.120 -0.000 0.000 0.357 106 V C 0.551 176.380 176.094 -0.442 0.000 1.238 106 V CA -0.023 61.778 62.300 -0.830 0.000 1.454 106 V CB -1.009 30.181 31.823 -1.055 0.000 1.159 106 V HN 0.123 nan 8.190 nan 0.000 0.435 107 K N 1.632 121.953 120.400 -0.131 0.000 2.457 107 K HA 0.689 5.009 4.320 -0.000 0.000 0.226 107 K C 1.064 177.726 176.600 0.103 0.000 1.114 107 K CA 0.344 56.625 56.287 -0.010 0.000 1.089 107 K CB 0.766 33.255 32.500 -0.018 0.000 1.739 107 K HN 0.648 nan 8.250 nan 0.000 0.473 108 A N 1.310 124.243 122.820 0.188 0.000 1.282 108 A HA -0.221 4.099 4.320 -0.000 0.000 0.224 108 A C 0.979 178.734 177.584 0.285 0.000 0.457 108 A CA 1.334 53.505 52.037 0.224 0.000 1.095 108 A CB -1.947 17.122 19.000 0.114 0.000 1.470 108 A HN 0.646 nan 8.150 nan 0.000 0.723 109 G N -1.161 107.772 108.800 0.222 0.000 2.327 109 G HA2 0.529 4.489 3.960 -0.000 0.000 0.302 109 G HA3 0.529 4.489 3.960 -0.000 0.000 0.302 109 G C -0.329 174.788 174.900 0.361 0.000 1.113 109 G CA -0.175 45.054 45.100 0.214 0.000 0.921 109 G HN 0.516 nan 8.290 nan 0.000 0.425 110 F N 3.063 123.044 119.950 0.051 0.000 2.512 110 F HA 0.117 4.644 4.527 -0.000 0.000 0.350 110 F C 0.829 176.660 175.800 0.051 0.000 1.212 110 F CA -1.201 56.825 58.000 0.043 0.000 1.099 110 F CB 0.542 39.564 39.000 0.037 0.000 1.238 110 F HN 0.119 nan 8.300 nan 0.000 0.600 111 V N 3.630 123.642 119.914 0.164 0.000 2.324 111 V HA 0.280 4.400 4.120 -0.000 0.000 0.244 111 V C 0.703 176.820 176.094 0.039 0.000 1.144 111 V CA -0.389 61.963 62.300 0.086 0.000 1.158 111 V CB -0.713 31.139 31.823 0.048 0.000 1.254 111 V HN 0.725 nan 8.190 nan 0.000 0.492 112 A N 7.863 130.714 122.820 0.051 0.000 2.644 112 A HA 0.708 5.028 4.320 -0.000 0.000 0.343 112 A C -2.604 174.965 177.584 -0.024 0.000 1.324 112 A CA -1.630 50.394 52.037 -0.022 0.000 0.846 112 A CB 0.560 19.539 19.000 -0.035 0.000 1.128 112 A HN 0.512 nan 8.150 nan 0.000 0.484 113 P HA 0.262 nan 4.420 nan 0.000 0.276 113 P C -0.283 177.037 177.300 0.032 0.000 1.235 113 P CA 0.343 63.454 63.100 0.019 0.000 0.772 113 P CB 1.199 32.922 31.700 0.038 0.000 0.871 114 T N 2.383 116.977 114.554 0.066 0.000 2.772 114 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 114 T C -0.234 174.543 174.700 0.128 0.000 0.994 114 T CA -0.260 61.906 62.100 0.109 0.000 0.951 114 T CB 0.770 69.696 68.868 0.097 0.000 0.933 114 T HN 0.370 nan 8.240 nan 0.000 0.447 115 A N 3.469 126.388 122.820 0.166 0.000 2.335 115 A HA 0.672 4.992 4.320 -0.000 0.000 0.304 115 A C 0.475 178.133 177.584 0.124 0.000 1.118 115 A CA -0.600 51.552 52.037 0.191 0.000 0.757 115 A CB 0.515 19.664 19.000 0.249 0.000 1.188 115 A HN 0.916 nan 8.150 nan 0.000 0.460 116 D N 1.627 122.058 120.400 0.051 0.000 4.304 116 D HA -0.275 4.365 4.640 -0.000 0.000 0.242 116 D C 0.404 176.542 176.300 -0.270 0.000 0.625 116 D CA 2.719 56.662 54.000 -0.096 0.000 0.997 116 D CB -0.408 40.351 40.800 -0.069 0.000 0.459 116 D HN 0.720 nan 8.370 nan 0.000 0.378 117 E N -0.002 119.767 120.200 -0.717 0.000 2.731 117 E HA 0.268 4.618 4.350 -0.000 0.000 0.220 117 E C 0.738 176.967 176.600 -0.618 0.000 1.087 117 E CA 0.315 56.322 56.400 -0.655 0.000 1.020 117 E CB 0.581 29.869 29.700 -0.687 0.000 1.339 117 E HN 0.479 nan 8.360 nan 0.000 0.444 118 T N 0.272 114.669 114.554 -0.262 0.000 2.465 118 T HA -0.173 4.177 4.350 -0.000 0.000 0.186 118 T C 0.899 175.557 174.700 -0.071 0.000 1.697 118 T CA 1.341 63.395 62.100 -0.077 0.000 1.375 118 T CB -0.329 68.542 68.868 0.004 0.000 0.888 118 T HN 0.405 nan 8.240 nan 0.000 0.367 119 I N -3.743 116.707 120.570 -0.200 0.000 2.959 119 I HA 0.642 4.812 4.170 -0.000 0.000 0.309 119 I C -1.685 174.279 176.117 -0.255 0.000 1.604 119 I CA -1.293 59.872 61.300 -0.225 0.000 0.932 119 I CB 1.390 39.235 38.000 -0.257 0.000 1.334 119 I HN 0.697 nan 8.210 nan 0.000 0.590 120 A N 2.086 124.778 122.820 -0.213 0.000 2.709 120 A HA 0.709 5.029 4.320 -0.000 0.000 0.332 120 A C -1.909 175.565 177.584 -0.184 0.000 1.241 120 A CA -1.291 50.624 52.037 -0.204 0.000 0.782 120 A CB -0.026 18.871 19.000 -0.172 0.000 1.109 120 A HN 0.690 nan 8.150 nan 0.000 0.472 121 P HA -0.113 nan 4.420 nan 0.000 0.216 121 P C 0.907 178.117 177.300 -0.150 0.000 1.153 121 P CA 0.896 63.920 63.100 -0.127 0.000 0.848 121 P CB 0.148 31.812 31.700 -0.060 0.000 0.787 122 S N -0.413 115.142 115.700 -0.241 0.000 2.546 122 S HA 0.011 4.481 4.470 -0.000 0.000 0.290 122 S C 1.132 175.659 174.600 -0.122 0.000 1.290 122 S CA -0.063 57.995 58.200 -0.236 0.000 1.069 122 S CB 0.300 63.183 63.200 -0.529 0.000 0.846 122 S HN -0.046 nan 8.310 nan 0.000 0.495 123 K N 3.099 123.459 120.400 -0.067 0.000 2.350 123 K HA 0.154 4.474 4.320 -0.000 0.000 0.196 123 K C 1.084 177.680 176.600 -0.006 0.000 1.084 123 K CA 1.111 57.369 56.287 -0.047 0.000 0.967 123 K CB -0.039 32.421 32.500 -0.067 0.000 0.950 123 K HN 0.839 nan 8.250 nan 0.000 0.512 124 D N 0.021 120.431 120.400 0.017 0.000 4.484 124 D HA -0.393 4.247 4.640 -0.000 0.000 0.247 124 D C 1.327 177.633 176.300 0.011 0.000 1.020 124 D CA 3.187 57.205 54.000 0.031 0.000 2.101 124 D CB -1.023 39.820 40.800 0.071 0.000 1.165 124 D HN 0.408 nan 8.370 nan 0.000 0.427 125 I N -2.971 117.602 120.570 0.004 0.000 4.869 125 I HA -0.455 3.715 4.170 -0.000 0.000 0.040 125 I C 1.197 177.321 176.117 0.011 0.000 0.634 125 I CA 2.582 63.883 61.300 0.003 0.000 0.364 125 I CB -2.235 35.757 38.000 -0.014 0.000 0.410 125 I HN 0.152 nan 8.210 nan 0.000 0.151 126 V N 1.582 121.500 119.914 0.007 0.000 3.484 126 V HA 0.060 4.180 4.120 -0.000 0.000 0.304 126 V C 1.227 177.329 176.094 0.014 0.000 1.116 126 V CA 0.665 62.970 62.300 0.009 0.000 1.187 126 V CB 0.329 32.156 31.823 0.007 0.000 1.062 126 V HN 0.839 nan 8.190 nan 0.000 0.489 127 E N -1.227 118.982 120.200 0.015 0.000 2.553 127 E HA -0.235 4.115 4.350 -0.000 0.000 0.264 127 E C 0.624 177.229 176.600 0.009 0.000 1.068 127 E CA 0.595 57.008 56.400 0.022 0.000 0.774 127 E CB -1.053 28.667 29.700 0.034 0.000 1.349 127 E HN 0.681 nan 8.360 nan 0.000 0.404 128 L N 1.346 122.562 121.223 -0.013 0.000 2.043 128 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 128 L C -1.264 175.531 176.870 -0.125 0.000 1.075 128 L CA 2.449 57.253 54.840 -0.060 0.000 0.752 128 L CB -0.843 41.181 42.059 -0.058 0.000 0.891 128 L HN 0.082 nan 8.230 nan 0.000 0.432 129 P HA -0.058 nan 4.420 nan 0.000 0.258 129 P C -0.243 177.167 177.300 0.182 0.000 1.563 129 P CA -0.053 63.045 63.100 -0.003 0.000 1.241 129 P CB -1.026 30.726 31.700 0.087 0.000 1.811 130 F N -0.305 119.660 119.950 0.026 0.000 3.082 130 F HA -0.274 4.253 4.527 -0.000 0.000 0.272 130 F C 1.030 176.845 175.800 0.025 0.000 0.936 130 F CA 1.069 59.085 58.000 0.026 0.000 0.920 130 F CB -1.230 37.786 39.000 0.027 0.000 0.901 130 F HN 0.373 nan 8.300 nan 0.000 0.695 131 R N -0.559 120.039 120.500 0.164 0.000 2.888 131 R HA 0.522 4.862 4.340 -0.000 0.000 0.264 131 R C 0.072 176.417 176.300 0.074 0.000 1.045 131 R CA -0.192 55.974 56.100 0.111 0.000 0.962 131 R CB 1.564 31.919 30.300 0.092 0.000 1.210 131 R HN 0.058 nan 8.270 nan 0.000 0.479 132 T N -1.541 113.051 114.554 0.063 0.000 2.752 132 T HA 0.059 4.409 4.350 -0.000 0.000 0.295 132 T C 1.628 176.352 174.700 0.040 0.000 0.923 132 T CA -0.586 61.544 62.100 0.050 0.000 1.112 132 T CB 0.062 68.959 68.868 0.048 0.000 0.884 132 T HN 0.567 nan 8.240 nan 0.000 0.525 133 C N 3.321 122.642 119.300 0.035 0.000 2.353 133 C HA -0.173 4.287 4.460 -0.000 0.000 0.272 133 C C 1.104 176.109 174.990 0.025 0.000 1.165 133 C CA 1.025 60.060 59.018 0.028 0.000 1.786 133 C CB -1.274 26.482 27.740 0.027 0.000 2.071 133 C HN 0.906 nan 8.230 nan 0.000 0.451 134 D N 0.158 120.574 120.400 0.027 0.000 2.467 134 D HA 0.557 5.197 4.640 -0.000 0.000 0.220 134 D C 0.607 176.921 176.300 0.023 0.000 1.103 134 D CA -0.091 53.922 54.000 0.021 0.000 0.886 134 D CB 0.238 41.050 40.800 0.018 0.000 1.025 134 D HN 0.282 nan 8.370 nan 0.000 0.514 135 L N 0.918 122.154 121.223 0.022 0.000 6.079 135 L HA -0.348 3.992 4.340 -0.000 0.000 0.053 135 L C 0.765 177.654 176.870 0.030 0.000 2.483 135 L CA 1.235 56.090 54.840 0.024 0.000 1.581 135 L CB -0.732 41.339 42.059 0.019 0.000 2.843 135 L HN 0.406 nan 8.230 nan 0.000 1.020 136 D N -0.390 120.027 120.400 0.029 0.000 2.615 136 D HA 0.156 4.796 4.640 -0.000 0.000 0.236 136 D C 0.531 176.851 176.300 0.033 0.000 1.233 136 D CA 0.674 54.693 54.000 0.033 0.000 0.829 136 D CB 0.022 40.840 40.800 0.031 0.000 1.024 136 D HN 0.576 nan 8.370 nan 0.000 0.490 137 D N -2.597 117.822 120.400 0.032 0.000 2.455 137 D HA 0.008 4.648 4.640 -0.000 0.000 0.228 137 D C 1.645 177.967 176.300 0.038 0.000 1.070 137 D CA 0.023 54.041 54.000 0.031 0.000 0.881 137 D CB -0.001 40.813 40.800 0.024 0.000 1.087 137 D HN -0.109 nan 8.370 nan 0.000 0.498 138 S N 0.646 116.371 115.700 0.042 0.000 2.461 138 S HA -0.368 4.102 4.470 -0.000 0.000 0.266 138 S C 2.087 176.722 174.600 0.059 0.000 1.138 138 S CA 2.362 60.593 58.200 0.052 0.000 1.146 138 S CB -0.987 62.243 63.200 0.050 0.000 1.042 138 S HN 0.613 nan 8.310 nan 0.000 0.448 139 S N 2.623 118.354 115.700 0.052 0.000 2.359 139 S HA -0.139 4.331 4.470 -0.000 0.000 0.222 139 S C 2.093 176.727 174.600 0.057 0.000 1.038 139 S CA 1.269 59.502 58.200 0.055 0.000 1.051 139 S CB -0.993 62.237 63.200 0.051 0.000 0.944 139 S HN 0.670 nan 8.310 nan 0.000 0.433 140 A N 2.227 125.076 122.820 0.049 0.000 1.872 140 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 140 A C 2.607 180.217 177.584 0.043 0.000 1.187 140 A CA 2.216 54.279 52.037 0.044 0.000 0.614 140 A CB -1.676 17.344 19.000 0.034 0.000 0.826 140 A HN 0.791 nan 8.150 nan 0.000 0.442 141 T N -1.989 112.592 114.554 0.044 0.000 2.821 141 T HA 0.106 4.456 4.350 -0.000 0.000 0.267 141 T C 1.935 176.674 174.700 0.064 0.000 1.046 141 T CA 1.406 63.530 62.100 0.041 0.000 1.139 141 T CB -0.572 68.315 68.868 0.031 0.000 0.871 141 T HN 0.547 nan 8.240 nan 0.000 0.454 142 A N 0.820 123.698 122.820 0.096 0.000 2.024 142 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 142 A C 2.705 180.361 177.584 0.121 0.000 1.164 142 A CA 1.370 53.488 52.037 0.135 0.000 0.643 142 A CB -1.641 17.433 19.000 0.123 0.000 0.806 142 A HN 0.733 nan 8.150 nan 0.000 0.451 143 C N -1.020 118.340 119.300 0.100 0.000 2.367 143 C HA -0.186 4.274 4.460 -0.000 0.000 0.276 143 C C 2.681 177.739 174.990 0.114 0.000 1.195 143 C CA 1.414 60.505 59.018 0.120 0.000 1.756 143 C CB -1.560 26.240 27.740 0.100 0.000 2.046 143 C HN 0.530 nan 8.230 nan 0.000 0.453 144 V N 0.775 120.706 119.914 0.027 0.000 2.255 144 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 144 V C 2.035 178.134 176.094 0.010 0.000 1.051 144 V CA 1.912 64.189 62.300 -0.038 0.000 1.018 144 V CB -0.791 31.000 31.823 -0.054 0.000 0.641 144 V HN 0.518 nan 8.190 nan 0.000 0.445 145 R N 0.461 120.999 120.500 0.064 0.000 2.391 145 R HA 0.104 4.444 4.340 -0.000 0.000 0.225 145 R C 1.474 177.890 176.300 0.193 0.000 1.079 145 R CA 0.324 56.489 56.100 0.108 0.000 1.147 145 R CB -0.349 30.002 30.300 0.084 0.000 1.103 145 R HN 0.623 nan 8.270 nan 0.000 0.499 146 N N -0.598 118.198 118.700 0.160 0.000 2.575 146 N HA -0.093 4.646 4.740 -0.000 0.000 0.258 146 N C 1.451 177.070 175.510 0.180 0.000 1.019 146 N CA 0.259 53.410 53.050 0.168 0.000 0.909 146 N CB 0.209 38.787 38.487 0.153 0.000 1.728 146 N HN 0.256 nan 8.380 nan 0.000 0.604 147 H N 0.701 119.833 119.070 0.102 0.000 2.370 147 H HA 0.234 4.790 4.556 -0.000 0.000 0.304 147 H C 2.079 177.481 175.328 0.122 0.000 1.055 147 H CA 2.081 58.198 56.048 0.116 0.000 1.373 147 H CB -0.478 29.363 29.762 0.131 0.000 1.423 147 H HN 0.170 nan 8.280 nan 0.000 0.533 148 C N -0.109 118.990 119.300 -0.336 0.000 2.587 148 C HA 0.076 4.536 4.460 -0.000 0.000 0.282 148 C C 1.371 176.279 174.990 -0.138 0.000 1.277 148 C CA 0.837 59.649 59.018 -0.343 0.000 1.702 148 C CB -0.420 27.122 27.740 -0.330 0.000 2.113 148 C HN 0.732 nan 8.230 nan 0.000 0.490 149 Q N 0.104 119.845 119.800 -0.099 0.000 3.484 149 Q HA 0.392 4.732 4.340 -0.000 0.000 0.255 149 Q C -0.907 175.123 176.000 0.050 0.000 0.909 149 Q CA -0.185 55.549 55.803 -0.115 0.000 0.774 149 Q CB 0.815 29.398 28.738 -0.258 0.000 1.431 149 Q HN 0.496 nan 8.270 nan 0.000 0.423 150 A N 1.023 123.935 122.820 0.153 0.000 2.569 150 A HA 0.248 4.568 4.320 -0.000 0.000 0.288 150 A C 1.026 178.732 177.584 0.204 0.000 1.326 150 A CA 0.838 52.986 52.037 0.186 0.000 0.978 150 A CB -0.475 18.613 19.000 0.148 0.000 1.054 150 A HN 0.658 nan 8.150 nan 0.000 0.558 151 G N 1.161 110.012 108.800 0.085 0.000 3.530 151 G HA2 0.384 4.344 3.960 -0.000 0.000 0.269 151 G HA3 0.384 4.344 3.960 -0.000 0.000 0.269 151 G C 0.459 175.127 174.900 -0.386 0.000 1.314 151 G CA 0.131 45.162 45.100 -0.115 0.000 1.441 151 G HN 0.924 nan 8.290 nan 0.000 0.595 152 H N -0.745 118.305 119.070 -0.032 0.000 2.286 152 H HA 0.092 4.648 4.556 -0.000 0.000 0.163 152 H C 0.971 176.242 175.328 -0.094 0.000 1.015 152 H CA -0.158 55.849 56.048 -0.069 0.000 1.107 152 H CB 0.270 30.005 29.762 -0.045 0.000 1.050 152 H HN 0.358 nan 8.280 nan 0.000 0.360 153 D N 0.988 121.446 120.400 0.096 0.000 2.319 153 D HA 0.191 4.831 4.640 -0.000 0.000 0.235 153 D C 0.774 177.096 176.300 0.035 0.000 1.304 153 D CA 1.233 55.274 54.000 0.068 0.000 0.894 153 D CB 1.366 42.188 40.800 0.037 0.000 1.183 153 D HN 0.563 nan 8.370 nan 0.000 0.472 154 G N -1.340 107.499 108.800 0.066 0.000 2.609 154 G HA2 0.103 4.063 3.960 -0.000 0.000 0.082 154 G HA3 0.103 4.063 3.960 -0.000 0.000 0.082 154 G C 0.666 175.450 174.900 -0.193 0.000 1.075 154 G CA 0.114 45.210 45.100 -0.007 0.000 1.172 154 G HN 0.424 nan 8.290 nan 0.000 0.532 155 V N 1.685 121.468 119.914 -0.218 0.000 2.220 155 V HA -0.054 4.066 4.120 -0.000 0.000 0.242 155 V C 2.204 177.575 176.094 -1.205 0.000 1.041 155 V CA 2.471 64.389 62.300 -0.635 0.000 0.990 155 V CB -0.862 30.734 31.823 -0.379 0.000 0.634 155 V HN 0.774 nan 8.190 nan 0.000 0.452 156 I N -1.249 118.472 120.570 -1.414 0.000 3.555 156 I HA 0.400 4.570 4.170 -0.000 0.000 0.343 156 I C -0.378 175.177 176.117 -0.936 0.000 1.426 156 I CA -0.042 60.621 61.300 -1.063 0.000 1.157 156 I CB -0.412 37.253 38.000 -0.559 0.000 1.526 156 I HN 0.261 nan 8.210 nan 0.000 0.461 157 H N 2.416 121.384 119.070 -0.170 0.000 2.782 157 H HA 0.467 5.023 4.556 -0.000 0.000 0.347 157 H C -0.573 174.713 175.328 -0.069 0.000 1.038 157 H CA -1.404 54.612 56.048 -0.054 0.000 1.255 157 H CB 1.941 31.667 29.762 -0.060 0.000 1.623 157 H HN 0.399 nan 8.280 nan 0.000 0.525 158 L N 3.957 125.232 121.223 0.086 0.000 3.147 158 L HA -0.157 4.183 4.340 -0.000 0.000 0.550 158 L C -2.429 174.413 176.870 -0.047 0.000 1.001 158 L CA -0.210 54.641 54.840 0.019 0.000 1.283 158 L CB -0.113 41.961 42.059 0.024 0.000 1.248 158 L HN 0.546 nan 8.230 nan 0.000 0.613 159 P HA 0.241 nan 4.420 nan 0.000 0.214 159 P C 1.052 178.251 177.300 -0.167 0.000 1.849 159 P CA -0.312 62.724 63.100 -0.106 0.000 1.022 159 P CB -0.179 31.468 31.700 -0.088 0.000 1.912 160 I N 0.210 120.683 120.570 -0.161 0.000 2.265 160 I HA -0.118 4.052 4.170 -0.000 0.000 0.225 160 I C 2.077 177.912 176.117 -0.470 0.000 1.061 160 I CA 0.942 62.109 61.300 -0.222 0.000 1.357 160 I CB -1.087 36.855 38.000 -0.097 0.000 1.150 160 I HN -0.087 nan 8.210 nan 0.000 0.402 161 L N 0.392 121.459 121.223 -0.260 0.000 2.675 161 L HA 0.043 4.383 4.340 -0.000 0.000 0.238 161 L C 0.872 177.709 176.870 -0.055 0.000 1.155 161 L CA 0.309 55.062 54.840 -0.144 0.000 0.881 161 L CB -0.226 41.885 42.059 0.086 0.000 1.008 161 L HN 0.283 nan 8.230 nan 0.000 0.443 162 S N -0.358 115.160 115.700 -0.303 0.000 2.399 162 S HA 0.591 5.061 4.470 -0.000 0.000 0.215 162 S C 0.402 174.789 174.600 -0.356 0.000 1.456 162 S CA 0.122 58.211 58.200 -0.186 0.000 1.199 162 S CB 0.507 63.726 63.200 0.031 0.000 1.063 162 S HN 0.542 nan 8.310 nan 0.000 0.476 163 G N 4.286 112.699 108.800 -0.645 0.000 2.261 163 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.228 163 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.228 163 G C -0.305 174.347 174.900 -0.414 0.000 2.090 163 G CA 0.061 44.967 45.100 -0.324 0.000 1.588 163 G HN 0.749 nan 8.290 nan 0.000 0.520 164 D N 1.254 121.407 120.400 -0.411 0.000 3.168 164 D HA 0.533 5.173 4.640 -0.000 0.000 0.255 164 D C 1.293 177.440 176.300 -0.256 0.000 1.314 164 D CA -0.523 53.342 54.000 -0.226 0.000 0.900 164 D CB -0.452 40.291 40.800 -0.096 0.000 1.072 164 D HN 0.307 nan 8.370 nan 0.000 0.487 165 F N 0.877 120.852 119.950 0.042 0.000 2.222 165 F HA -0.341 4.186 4.527 -0.000 0.000 0.281 165 F C 1.384 177.218 175.800 0.056 0.000 1.130 165 F CA 1.367 59.394 58.000 0.045 0.000 1.368 165 F CB -0.389 38.632 39.000 0.035 0.000 0.890 165 F HN 0.120 nan 8.300 nan 0.000 0.524 166 K N 0.362 120.855 120.400 0.155 0.000 2.559 166 K HA 0.327 4.647 4.320 -0.000 0.000 0.249 166 K C -0.065 176.590 176.600 0.092 0.000 0.958 166 K CA -0.398 55.963 56.287 0.123 0.000 0.901 166 K CB 1.667 34.228 32.500 0.102 0.000 1.124 166 K HN 0.025 nan 8.250 nan 0.000 0.437 167 L N 3.505 124.777 121.223 0.083 0.000 2.552 167 L HA 0.028 4.368 4.340 -0.000 0.000 0.227 167 L C -1.135 175.786 176.870 0.085 0.000 1.146 167 L CA 0.280 55.164 54.840 0.073 0.000 0.858 167 L CB -0.661 41.425 42.059 0.045 0.000 0.969 167 L HN 0.410 nan 8.230 nan 0.000 0.451 168 P HA -0.128 nan 4.420 nan 0.000 0.218 168 P C 0.637 177.979 177.300 0.069 0.000 1.146 168 P CA 1.408 64.562 63.100 0.091 0.000 0.813 168 P CB 0.124 31.884 31.700 0.102 0.000 0.778 169 N N -2.183 116.556 118.700 0.065 0.000 2.382 169 N HA 0.047 4.787 4.740 -0.000 0.000 0.200 169 N C 0.112 175.662 175.510 0.068 0.000 1.122 169 N CA 0.237 53.321 53.050 0.057 0.000 0.870 169 N CB 0.193 38.701 38.487 0.036 0.000 1.176 169 N HN 0.144 nan 8.380 nan 0.000 0.474 170 E N -0.003 120.248 120.200 0.085 0.000 2.175 170 E HA 0.127 4.477 4.350 -0.000 0.000 0.278 170 E C -0.043 176.647 176.600 0.149 0.000 0.969 170 E CA -0.410 56.051 56.400 0.102 0.000 0.796 170 E CB 1.365 31.121 29.700 0.093 0.000 1.104 170 E HN 0.173 nan 8.360 nan 0.000 0.395 171 H N 3.120 122.209 119.070 0.031 0.000 2.304 171 H HA -0.148 4.408 4.556 -0.000 0.000 0.287 171 H C -1.268 174.076 175.328 0.028 0.000 1.112 171 H CA 1.758 57.823 56.048 0.029 0.000 1.200 171 H CB -0.890 28.888 29.762 0.026 0.000 1.349 171 H HN 0.512 nan 8.280 nan 0.000 0.477 172 P HA 0.071 nan 4.420 nan 0.000 0.306 172 P C -0.282 177.009 177.300 -0.015 0.000 1.301 172 P CA 0.355 63.451 63.100 -0.006 0.000 0.744 172 P CB 0.471 32.190 31.700 0.031 0.000 1.400 173 T N -3.796 110.773 114.554 0.025 0.000 2.912 173 T HA 0.545 4.896 4.350 -0.000 0.000 0.288 173 T C -0.367 174.308 174.700 -0.041 0.000 1.030 173 T CA -0.956 61.151 62.100 0.011 0.000 1.020 173 T CB 1.232 70.186 68.868 0.143 0.000 1.056 173 T HN 0.178 nan 8.240 nan 0.000 0.480 174 K N 2.507 122.813 120.400 -0.158 0.000 2.316 174 K HA 0.439 4.759 4.320 -0.000 0.000 0.267 174 K C -2.815 173.651 176.600 -0.223 0.000 1.025 174 K CA -2.045 54.114 56.287 -0.213 0.000 0.896 174 K CB 1.417 33.638 32.500 -0.466 0.000 1.124 174 K HN 0.379 nan 8.250 nan 0.000 0.451 175 P HA 0.078 nan 4.420 nan 0.000 0.275 175 P C -0.828 176.357 177.300 -0.193 0.000 1.227 175 P CA -0.598 62.404 63.100 -0.163 0.000 0.781 175 P CB 0.609 32.286 31.700 -0.038 0.000 0.906 176 L N 3.340 124.388 121.223 -0.292 0.000 2.295 176 L HA 0.180 4.520 4.340 -0.000 0.000 0.288 176 L C 0.284 176.864 176.870 -0.484 0.000 1.079 176 L CA -0.122 54.567 54.840 -0.252 0.000 0.830 176 L CB -0.437 41.525 42.059 -0.163 0.000 1.200 176 L HN 0.282 nan 8.230 nan 0.000 0.438 177 D N 3.043 123.190 120.400 -0.422 0.000 2.359 177 D HA 0.126 4.766 4.640 -0.000 0.000 0.273 177 D C -1.033 175.121 176.300 -0.243 0.000 1.362 177 D CA 0.389 54.174 54.000 -0.359 0.000 1.010 177 D CB 0.119 40.837 40.800 -0.136 0.000 1.090 177 D HN 0.545 nan 8.370 nan 0.000 0.521 178 D N 0.438 120.686 120.400 -0.252 0.000 2.936 178 D HA 0.181 4.821 4.640 -0.000 0.000 0.238 178 D C 1.018 177.261 176.300 -0.095 0.000 1.248 178 D CA -0.868 53.043 54.000 -0.148 0.000 0.903 178 D CB 1.300 42.015 40.800 -0.142 0.000 1.544 178 D HN 0.129 nan 8.370 nan 0.000 0.543 179 T N -1.485 113.045 114.554 -0.040 0.000 2.635 179 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 179 T C 1.048 175.752 174.700 0.007 0.000 1.040 179 T CA 1.043 63.138 62.100 -0.010 0.000 1.156 179 T CB -0.721 68.149 68.868 0.004 0.000 0.863 179 T HN 0.655 nan 8.240 nan 0.000 0.430 180 H N 4.788 123.817 119.070 -0.067 0.000 3.125 180 H HA 0.043 4.599 4.556 -0.000 0.000 0.310 180 H C -2.346 172.955 175.328 -0.044 0.000 0.980 180 H CA -1.496 54.514 56.048 -0.063 0.000 1.422 180 H CB 0.445 30.147 29.762 -0.100 0.000 1.432 180 H HN 0.133 nan 8.280 nan 0.000 0.577 181 P HA -0.085 nan 4.420 nan 0.000 0.254 181 P C -0.267 177.111 177.300 0.130 0.000 1.186 181 P CA 0.758 63.805 63.100 -0.089 0.000 0.868 181 P CB -0.509 31.116 31.700 -0.125 0.000 0.856 182 H N 0.725 119.815 119.070 0.034 0.000 2.731 182 H HA -0.174 4.382 4.556 -0.000 0.000 0.305 182 H C 0.533 175.953 175.328 0.153 0.000 1.132 182 H CA 1.027 57.133 56.048 0.096 0.000 1.148 182 H CB -1.115 28.732 29.762 0.141 0.000 1.379 182 H HN 0.623 nan 8.280 nan 0.000 0.398 183 D N 0.630 121.090 120.400 0.100 0.000 2.490 183 D HA -0.024 4.616 4.640 -0.000 0.000 0.255 183 D C 0.046 176.319 176.300 -0.046 0.000 1.248 183 D CA -0.114 53.885 54.000 -0.001 0.000 0.887 183 D CB 0.005 40.725 40.800 -0.132 0.000 0.978 183 D HN 0.130 nan 8.370 nan 0.000 0.491 184 K N 1.042 121.402 120.400 -0.067 0.000 1.948 184 K HA 0.034 4.354 4.320 -0.000 0.000 0.231 184 K C 0.048 176.568 176.600 -0.133 0.000 1.136 184 K CA -0.016 56.150 56.287 -0.202 0.000 1.185 184 K CB 0.010 32.256 32.500 -0.422 0.000 1.090 184 K HN 0.220 nan 8.250 nan 0.000 0.302 185 V N 1.016 120.862 119.914 -0.113 0.000 2.299 185 V HA 0.231 4.351 4.120 -0.000 0.000 0.255 185 V C 0.025 176.023 176.094 -0.161 0.000 1.100 185 V CA -0.894 61.351 62.300 -0.091 0.000 0.938 185 V CB 0.002 31.808 31.823 -0.028 0.000 1.139 185 V HN 0.332 nan 8.190 nan 0.000 0.490 186 L N 5.182 126.222 121.223 -0.304 0.000 2.451 186 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 186 L C 1.204 177.927 176.870 -0.245 0.000 1.258 186 L CA 0.904 55.522 54.840 -0.370 0.000 1.132 186 L CB -0.484 41.160 42.059 -0.692 0.000 1.361 186 L HN 0.768 nan 8.230 nan 0.000 0.438 187 T N 2.864 117.265 114.554 -0.255 0.000 2.822 187 T HA 0.034 4.384 4.350 -0.000 0.000 0.288 187 T C 0.946 175.550 174.700 -0.160 0.000 0.991 187 T CA -0.120 61.857 62.100 -0.205 0.000 1.176 187 T CB -0.058 68.620 68.868 -0.316 0.000 0.951 187 T HN 0.404 nan 8.240 nan 0.000 0.526 188 R N 1.070 121.534 120.500 -0.061 0.000 2.827 188 R HA 0.175 4.515 4.340 -0.000 0.000 0.269 188 R C 0.904 177.185 176.300 -0.031 0.000 1.048 188 R CA -0.585 55.491 56.100 -0.041 0.000 1.173 188 R CB 0.229 30.514 30.300 -0.026 0.000 1.070 188 R HN 0.772 nan 8.270 nan 0.000 0.498 189 C N 3.223 122.518 119.300 -0.009 0.000 2.657 189 C HA 0.097 4.557 4.460 -0.000 0.000 0.420 189 C C -0.997 174.029 174.990 0.060 0.000 1.323 189 C CA -1.609 57.431 59.018 0.037 0.000 1.894 189 C CB 0.125 27.911 27.740 0.077 0.000 2.681 189 C HN 0.624 nan 8.230 nan 0.000 0.613 190 P HA -0.144 nan 4.420 nan 0.000 0.216 190 P C 1.359 178.706 177.300 0.078 0.000 1.154 190 P CA 1.847 64.990 63.100 0.072 0.000 0.865 190 P CB -0.041 31.705 31.700 0.076 0.000 0.789 191 K N -0.968 119.486 120.400 0.089 0.000 2.147 191 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 191 K C 1.859 178.534 176.600 0.124 0.000 1.049 191 K CA 1.278 57.621 56.287 0.094 0.000 0.936 191 K CB -1.594 30.954 32.500 0.080 0.000 0.722 191 K HN 0.200 nan 8.250 nan 0.000 0.446 192 T N -0.056 114.607 114.554 0.182 0.000 2.946 192 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 192 T C 1.504 176.285 174.700 0.134 0.000 1.104 192 T CA 1.271 63.503 62.100 0.219 0.000 1.114 192 T CB -0.285 68.663 68.868 0.134 0.000 0.867 192 T HN 0.512 nan 8.240 nan 0.000 0.513 193 G N 0.756 109.615 108.800 0.098 0.000 2.779 193 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.230 193 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.230 193 G C 0.062 175.007 174.900 0.075 0.000 1.243 193 G CA 0.341 45.488 45.100 0.079 0.000 0.769 193 G HN 0.567 nan 8.290 nan 0.000 0.516 194 L N 1.279 122.553 121.223 0.085 0.000 2.277 194 L HA 0.757 5.097 4.340 -0.000 0.000 0.284 194 L C -0.461 176.448 176.870 0.065 0.000 1.028 194 L CA -0.721 54.170 54.840 0.084 0.000 0.835 194 L CB 1.256 43.384 42.059 0.115 0.000 1.215 194 L HN 0.169 nan 8.230 nan 0.000 0.425 195 L N 6.473 127.729 121.223 0.054 0.000 2.288 195 L HA 0.407 4.747 4.340 -0.000 0.000 0.283 195 L C -0.184 176.704 176.870 0.031 0.000 1.072 195 L CA 0.446 55.308 54.840 0.037 0.000 0.862 195 L CB 0.404 42.487 42.059 0.039 0.000 1.245 195 L HN 0.488 nan 8.230 nan 0.000 0.432 196 L N 2.185 123.421 121.223 0.022 0.000 2.400 196 L HA 0.623 4.963 4.340 -0.000 0.000 0.264 196 L C -0.118 176.766 176.870 0.023 0.000 1.061 196 L CA -0.919 53.930 54.840 0.015 0.000 0.799 196 L CB 1.782 43.838 42.059 -0.005 0.000 1.240 196 L HN 0.086 nan 8.230 nan 0.000 0.461 197 V N -0.066 119.864 119.914 0.027 0.000 2.495 197 V HA 0.312 4.432 4.120 -0.000 0.000 0.298 197 V C -1.076 175.061 176.094 0.072 0.000 1.031 197 V CA -0.426 61.887 62.300 0.023 0.000 0.871 197 V CB 1.540 33.366 31.823 0.004 0.000 0.988 197 V HN 0.872 nan 8.190 nan 0.000 0.432 198 H N 2.468 121.534 119.070 -0.007 0.000 2.786 198 H HA 0.443 4.999 4.556 -0.000 0.000 0.284 198 H C -0.320 175.040 175.328 0.053 0.000 1.104 198 H CA -0.744 55.310 56.048 0.011 0.000 1.339 198 H CB 0.710 30.465 29.762 -0.011 0.000 1.427 198 H HN 0.530 nan 8.280 nan 0.000 0.497 199 D N 4.642 125.082 120.400 0.067 0.000 2.368 199 D HA -0.058 4.582 4.640 -0.000 0.000 0.268 199 D C 0.086 176.525 176.300 0.231 0.000 1.298 199 D CA 0.223 54.316 54.000 0.156 0.000 0.938 199 D CB 0.674 41.711 40.800 0.395 0.000 1.101 199 D HN 0.778 nan 8.370 nan 0.000 0.509 200 T N 1.895 116.529 114.554 0.134 0.000 3.462 200 T HA 0.047 4.397 4.350 -0.000 0.000 0.257 200 T C 1.430 176.309 174.700 0.299 0.000 1.015 200 T CA -0.308 61.930 62.100 0.229 0.000 1.135 200 T CB -0.394 68.646 68.868 0.286 0.000 1.061 200 T HN 0.424 nan 8.240 nan 0.000 0.772 201 H N 1.915 120.993 119.070 0.014 0.000 2.472 201 H HA -0.031 4.525 4.556 -0.000 0.000 0.296 201 H C 1.085 176.407 175.328 -0.010 0.000 1.120 201 H CA 0.755 56.718 56.048 -0.142 0.000 1.250 201 H CB 0.222 29.788 29.762 -0.326 0.000 1.366 201 H HN 0.783 nan 8.280 nan 0.000 0.524 202 A N 0.654 123.612 122.820 0.230 0.000 2.476 202 A HA 0.236 4.556 4.320 -0.000 0.000 0.280 202 A C -1.454 176.400 177.584 0.449 0.000 1.081 202 A CA -0.618 51.574 52.037 0.259 0.000 0.753 202 A CB 0.671 19.760 19.000 0.149 0.000 1.248 202 A HN 0.320 nan 8.150 nan 0.000 0.424 203 H N 2.409 121.675 119.070 0.327 0.000 2.746 203 H HA 0.716 5.272 4.556 -0.000 0.000 0.269 203 H C 0.354 175.740 175.328 0.096 0.000 1.248 203 H CA 0.570 56.796 56.048 0.296 0.000 1.258 203 H CB 0.622 30.661 29.762 0.461 0.000 1.441 203 H HN 0.890 nan 8.280 nan 0.000 0.508 204 A N 2.708 125.451 122.820 -0.128 0.000 2.665 204 A HA 0.079 4.399 4.320 -0.000 0.000 0.166 204 A C 0.949 178.472 177.584 -0.103 0.000 1.431 204 A CA 0.324 52.109 52.037 -0.420 0.000 1.883 204 A CB -0.468 18.035 19.000 -0.828 0.000 1.829 204 A HN 0.610 nan 8.150 nan 0.000 0.825 205 T N -2.130 112.502 114.554 0.129 0.000 2.914 205 T HA 0.613 4.963 4.350 -0.000 0.000 0.313 205 T C 1.349 176.166 174.700 0.195 0.000 1.137 205 T CA 0.748 62.973 62.100 0.208 0.000 0.946 205 T CB 0.700 69.743 68.868 0.290 0.000 1.558 205 T HN 1.338 nan 8.240 nan 0.000 0.565 206 A N -0.079 122.823 122.820 0.137 0.000 2.119 206 A HA 0.246 4.566 4.320 -0.000 0.000 0.216 206 A C 2.427 180.064 177.584 0.088 0.000 1.152 206 A CA 1.516 53.611 52.037 0.097 0.000 0.708 206 A CB -1.506 17.530 19.000 0.059 0.000 0.805 206 A HN 1.758 nan 8.150 nan 0.000 0.460 207 V N -2.788 117.183 119.914 0.095 0.000 1.061 207 V HA -0.449 3.671 4.120 -0.000 0.000 0.116 207 V C 1.935 178.040 176.094 0.018 0.000 1.963 207 V CA 2.811 65.138 62.300 0.045 0.000 3.070 207 V CB -2.158 29.680 31.823 0.026 0.000 0.949 207 V HN 0.606 nan 8.190 nan 0.000 0.751 208 V N 1.281 121.196 119.914 0.001 0.000 2.469 208 V HA -0.120 4.000 4.120 -0.000 0.000 0.251 208 V C 3.028 179.121 176.094 -0.002 0.000 1.064 208 V CA 3.304 65.589 62.300 -0.025 0.000 1.066 208 V CB -0.906 30.879 31.823 -0.062 0.000 0.667 208 V HN 1.213 nan 8.190 nan 0.000 0.461 209 A N -0.226 122.610 122.820 0.027 0.000 1.892 209 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 209 A C 2.372 180.013 177.584 0.096 0.000 1.188 209 A CA 3.002 55.075 52.037 0.060 0.000 0.631 209 A CB -1.160 17.915 19.000 0.124 0.000 0.822 209 A HN 0.631 nan 8.150 nan 0.000 0.447 210 T N 0.002 114.633 114.554 0.129 0.000 2.732 210 T HA 0.109 4.459 4.350 -0.000 0.000 0.261 210 T C 2.244 177.030 174.700 0.143 0.000 1.040 210 T CA 1.501 63.707 62.100 0.176 0.000 1.145 210 T CB -0.821 68.162 68.868 0.191 0.000 0.866 210 T HN 0.645 nan 8.240 nan 0.000 0.427 211 A N 2.081 124.948 122.820 0.078 0.000 1.903 211 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 211 A C 2.678 180.277 177.584 0.025 0.000 1.191 211 A CA 2.419 54.478 52.037 0.037 0.000 0.638 211 A CB -1.384 17.614 19.000 -0.003 0.000 0.823 211 A HN 0.600 nan 8.150 nan 0.000 0.451 212 A N -0.610 122.214 122.820 0.005 0.000 1.841 212 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 212 A C 2.482 180.070 177.584 0.007 0.000 1.195 212 A CA 2.793 54.826 52.037 -0.007 0.000 0.611 212 A CB -1.611 17.367 19.000 -0.037 0.000 0.835 212 A HN 0.914 nan 8.150 nan 0.000 0.443 213 T N -1.541 112.986 114.554 -0.046 0.000 2.778 213 T HA -0.257 4.093 4.350 -0.000 0.000 0.269 213 T C 1.916 176.696 174.700 0.133 0.000 1.050 213 T CA 1.534 63.617 62.100 -0.027 0.000 1.137 213 T CB -0.527 68.119 68.868 -0.369 0.000 0.860 213 T HN 0.507 nan 8.240 nan 0.000 0.468 214 R N 1.660 122.275 120.500 0.192 0.000 2.139 214 R HA -0.084 4.256 4.340 -0.000 0.000 0.243 214 R C 2.530 178.882 176.300 0.086 0.000 1.145 214 R CA 1.552 57.765 56.100 0.189 0.000 0.976 214 R CB -0.837 29.506 30.300 0.072 0.000 0.866 214 R HN 0.545 nan 8.270 nan 0.000 0.449 215 A N 1.234 124.103 122.820 0.081 0.000 2.121 215 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 215 A C 1.962 179.664 177.584 0.196 0.000 1.154 215 A CA 1.174 53.266 52.037 0.093 0.000 0.679 215 A CB -0.536 18.528 19.000 0.106 0.000 0.795 215 A HN 0.571 nan 8.150 nan 0.000 0.458 216 I N -2.151 118.535 120.570 0.194 0.000 2.614 216 I HA -0.137 4.033 4.170 -0.000 0.000 0.258 216 I C 1.898 178.093 176.117 0.130 0.000 1.189 216 I CA 1.276 62.679 61.300 0.171 0.000 1.462 216 I CB -0.520 37.435 38.000 -0.076 0.000 1.092 216 I HN 0.228 nan 8.210 nan 0.000 0.442 217 L N 0.162 121.447 121.223 0.102 0.000 1.989 217 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 217 L C 2.510 179.419 176.870 0.065 0.000 1.071 217 L CA 2.169 57.055 54.840 0.075 0.000 0.749 217 L CB -0.288 41.803 42.059 0.054 0.000 0.890 217 L HN 0.241 nan 8.230 nan 0.000 0.431 218 M N -0.921 118.704 119.600 0.043 0.000 2.082 218 M HA -0.254 4.226 4.480 -0.000 0.000 0.258 218 M C 2.161 178.475 176.300 0.024 0.000 1.069 218 M CA 1.741 57.043 55.300 0.004 0.000 1.102 218 M CB -1.240 31.330 32.600 -0.050 0.000 1.336 218 M HN 0.289 nan 8.290 nan 0.000 0.404 219 H N 0.700 119.786 119.070 0.026 0.000 2.296 219 H HA -0.211 4.345 4.556 -0.000 0.000 0.291 219 H C 1.768 177.118 175.328 0.037 0.000 1.074 219 H CA 2.243 58.308 56.048 0.029 0.000 1.176 219 H CB -0.882 28.881 29.762 0.002 0.000 1.357 219 H HN 0.389 nan 8.280 nan 0.000 0.520 220 D N 0.642 121.137 120.400 0.158 0.000 2.203 220 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 220 D C 2.524 178.875 176.300 0.086 0.000 0.997 220 D CA 0.677 54.731 54.000 0.090 0.000 0.863 220 D CB -0.440 40.388 40.800 0.048 0.000 0.928 220 D HN 0.316 nan 8.370 nan 0.000 0.458 221 L N -0.104 121.168 121.223 0.081 0.000 2.023 221 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 221 L C 2.381 179.304 176.870 0.089 0.000 1.073 221 L CA 0.772 55.651 54.840 0.064 0.000 0.745 221 L CB -0.176 41.906 42.059 0.038 0.000 0.900 221 L HN 0.003 nan 8.230 nan 0.000 0.435 222 L N -1.765 119.533 121.223 0.123 0.000 2.509 222 L HA 0.001 4.341 4.340 -0.000 0.000 0.222 222 L C 2.187 179.294 176.870 0.395 0.000 1.123 222 L CA 0.214 55.181 54.840 0.211 0.000 0.856 222 L CB -0.614 41.550 42.059 0.174 0.000 0.985 222 L HN 0.222 nan 8.230 nan 0.000 0.456 223 T N -1.262 113.458 114.554 0.276 0.000 2.706 223 T HA -0.105 4.245 4.350 -0.000 0.000 0.255 223 T C 1.428 176.251 174.700 0.205 0.000 1.048 223 T CA 1.242 63.508 62.100 0.276 0.000 1.153 223 T CB 0.016 68.985 68.868 0.168 0.000 0.865 223 T HN 0.108 nan 8.240 nan 0.000 0.414 224 S N -0.109 115.666 115.700 0.126 0.000 2.449 224 S HA 0.573 5.043 4.470 -0.000 0.000 0.237 224 S C 1.131 175.766 174.600 0.058 0.000 1.214 224 S CA 0.450 58.698 58.200 0.080 0.000 1.226 224 S CB -1.157 62.080 63.200 0.061 0.000 0.904 224 S HN 0.599 nan 8.310 nan 0.000 0.490 225 A N 1.569 124.427 122.820 0.063 0.000 1.692 225 A HA -0.233 4.087 4.320 -0.000 0.000 0.227 225 A C 0.519 178.124 177.584 0.035 0.000 0.391 225 A CA 1.644 53.706 52.037 0.041 0.000 1.099 225 A CB -1.575 17.437 19.000 0.020 0.000 1.456 225 A HN 0.619 nan 8.150 nan 0.000 0.714 226 N N -1.456 117.265 118.700 0.035 0.000 2.308 226 N HA 0.528 5.268 4.740 -0.000 0.000 0.283 226 N C -0.664 174.868 175.510 0.036 0.000 1.105 226 N CA 0.238 53.307 53.050 0.032 0.000 0.840 226 N CB 1.950 40.450 38.487 0.023 0.000 1.633 226 N HN 1.085 nan 8.380 nan 0.000 0.476 227 A N 1.733 124.576 122.820 0.038 0.000 2.541 227 A HA 0.036 4.356 4.320 -0.000 0.000 0.293 227 A C 0.003 177.611 177.584 0.041 0.000 1.307 227 A CA 0.210 52.273 52.037 0.043 0.000 0.978 227 A CB -0.660 18.371 19.000 0.050 0.000 1.111 227 A HN 0.537 nan 8.150 nan 0.000 0.535 228 D N 3.030 123.452 120.400 0.036 0.000 2.342 228 D HA 0.282 4.922 4.640 -0.000 0.000 0.260 228 D C 0.757 177.081 176.300 0.041 0.000 1.278 228 D CA 0.927 54.947 54.000 0.034 0.000 0.910 228 D CB 0.067 40.883 40.800 0.027 0.000 1.079 228 D HN 0.672 nan 8.370 nan 0.000 0.496 229 D N 2.467 122.894 120.400 0.046 0.000 4.400 229 D HA -0.362 4.278 4.640 -0.000 0.000 0.247 229 D C 1.484 177.832 176.300 0.079 0.000 1.182 229 D CA 2.599 56.632 54.000 0.055 0.000 2.203 229 D CB -1.241 39.585 40.800 0.045 0.000 1.203 229 D HN 0.654 nan 8.370 nan 0.000 0.438 230 G N -0.367 108.482 108.800 0.081 0.000 2.879 230 G HA2 -0.550 3.410 3.960 -0.000 0.000 0.353 230 G HA3 -0.550 3.410 3.960 -0.000 0.000 0.353 230 G C 0.880 175.866 174.900 0.142 0.000 1.182 230 G CA 1.782 46.948 45.100 0.111 0.000 0.957 230 G HN 0.629 nan 8.290 nan 0.000 0.587 231 H N 1.001 120.122 119.070 0.086 0.000 2.426 231 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 231 H C 2.634 178.009 175.328 0.077 0.000 1.107 231 H CA 2.351 58.454 56.048 0.093 0.000 1.298 231 H CB -0.089 29.715 29.762 0.069 0.000 1.377 231 H HN 0.503 nan 8.280 nan 0.000 0.519 232 Q N 0.226 120.080 119.800 0.091 0.000 2.152 232 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 232 Q C 2.151 178.146 176.000 -0.009 0.000 0.985 232 Q CA 1.858 57.688 55.803 0.045 0.000 0.863 232 Q CB -0.272 28.499 28.738 0.054 0.000 0.904 232 Q HN 0.589 nan 8.270 nan 0.000 0.422 233 A N 0.418 123.233 122.820 -0.009 0.000 1.887 233 A HA -0.003 4.317 4.320 -0.000 0.000 0.212 233 A C 2.129 179.676 177.584 -0.062 0.000 1.198 233 A CA 0.657 52.680 52.037 -0.023 0.000 0.628 233 A CB -0.313 18.703 19.000 0.027 0.000 0.847 233 A HN 0.361 nan 8.150 nan 0.000 0.449 234 R N 0.854 121.331 120.500 -0.038 0.000 2.170 234 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 234 R C 2.521 178.680 176.300 -0.234 0.000 1.145 234 R CA 1.653 57.747 56.100 -0.009 0.000 0.984 234 R CB -0.417 29.980 30.300 0.161 0.000 0.869 234 R HN 0.739 nan 8.270 nan 0.000 0.455 235 S N 0.769 116.159 115.700 -0.516 0.000 2.343 235 S HA -0.158 4.312 4.470 -0.000 0.000 0.219 235 S C 2.268 176.789 174.600 -0.133 0.000 1.033 235 S CA 0.997 58.968 58.200 -0.382 0.000 1.014 235 S CB -0.518 62.555 63.200 -0.211 0.000 0.915 235 S HN 0.373 nan 8.310 nan 0.000 0.435 236 A N 1.242 123.992 122.820 -0.116 0.000 1.858 236 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 236 A C 2.584 180.072 177.584 -0.160 0.000 1.190 236 A CA 1.605 53.581 52.037 -0.101 0.000 0.617 236 A CB -1.722 17.227 19.000 -0.086 0.000 0.827 236 A HN 0.728 nan 8.150 nan 0.000 0.443 237 C N -2.250 116.896 119.300 -0.257 0.000 2.382 237 C HA -0.168 4.292 4.460 -0.000 0.000 0.274 237 C C 0.739 175.257 174.990 -0.787 0.000 1.180 237 C CA 0.597 59.291 59.018 -0.541 0.000 1.799 237 C CB -1.631 25.674 27.740 -0.726 0.000 2.094 237 C HN 0.551 nan 8.230 nan 0.000 0.468 238 Y N 0.029 120.283 120.300 -0.076 0.000 2.328 238 Y HA 0.480 5.030 4.550 -0.000 0.000 0.337 238 Y C 0.971 176.855 175.900 -0.025 0.000 0.966 238 Y CA -0.407 57.658 58.100 -0.058 0.000 1.136 238 Y CB 0.109 38.528 38.460 -0.068 0.000 1.170 238 Y HN 0.218 nan 8.280 nan 0.000 0.470 239 G N 5.561 114.409 108.800 0.081 0.000 2.411 239 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.256 239 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.256 239 G C -2.498 172.452 174.900 0.084 0.000 0.757 239 G CA -0.889 44.252 45.100 0.069 0.000 0.985 239 G HN 0.406 nan 8.290 nan 0.000 0.334 240 P HA 0.275 nan 4.420 nan 0.000 0.271 240 P C -0.004 177.339 177.300 0.071 0.000 1.233 240 P CA 0.040 63.192 63.100 0.087 0.000 0.764 240 P CB 0.982 32.744 31.700 0.103 0.000 0.825 241 A N 5.035 127.894 122.820 0.066 0.000 2.444 241 A HA 0.314 4.634 4.320 -0.000 0.000 0.287 241 A C -0.639 176.952 177.584 0.013 0.000 1.195 241 A CA -0.089 51.961 52.037 0.022 0.000 0.858 241 A CB -0.995 18.023 19.000 0.031 0.000 1.117 241 A HN 0.577 nan 8.150 nan 0.000 0.521 242 F N 5.520 125.336 119.950 -0.224 0.000 2.529 242 F HA 0.438 4.965 4.527 -0.000 0.000 0.320 242 F C 0.407 176.058 175.800 -0.248 0.000 1.118 242 F CA -0.156 57.681 58.000 -0.272 0.000 0.915 242 F CB 1.204 39.940 39.000 -0.441 0.000 1.161 242 F HN 0.982 nan 8.300 nan 0.000 0.445 243 N N 4.964 123.270 118.700 -0.656 0.000 5.004 243 N HA -0.296 4.444 4.740 -0.000 0.000 0.355 243 N C 0.408 175.811 175.510 -0.179 0.000 1.431 243 N CA 0.525 53.355 53.050 -0.367 0.000 2.808 243 N CB -0.441 37.942 38.487 -0.173 0.000 0.470 243 N HN 0.889 nan 8.380 nan 0.000 0.793 244 N N 0.922 119.541 118.700 -0.135 0.000 2.320 244 N HA -0.293 4.447 4.740 -0.000 0.000 0.202 244 N C 1.024 176.500 175.510 -0.057 0.000 0.950 244 N CA 2.730 55.729 53.050 -0.084 0.000 0.944 244 N CB -0.618 37.831 38.487 -0.063 0.000 1.044 244 N HN 0.825 nan 8.380 nan 0.000 0.563 245 L N -0.337 120.861 121.223 -0.042 0.000 3.678 245 L HA -0.165 4.175 4.340 -0.000 0.000 0.425 245 L C -0.777 176.117 176.870 0.041 0.000 1.240 245 L CA 1.507 56.344 54.840 -0.005 0.000 0.876 245 L CB -2.415 39.614 42.059 -0.051 0.000 1.766 245 L HN 0.428 nan 8.230 nan 0.000 0.917 246 T N -0.645 113.853 114.554 -0.093 0.000 2.906 246 T HA 0.507 4.857 4.350 -0.000 0.000 0.302 246 T C 0.155 174.707 174.700 -0.247 0.000 1.002 246 T CA -0.626 61.282 62.100 -0.319 0.000 0.988 246 T CB 0.425 69.220 68.868 -0.121 0.000 0.972 246 T HN 0.039 nan 8.240 nan 0.000 0.447 247 F N 1.779 121.648 119.950 -0.134 0.000 2.084 247 F HA -0.021 4.506 4.527 -0.000 0.000 0.121 247 F C 1.006 176.814 175.800 0.013 0.000 1.059 247 F CA 0.007 57.981 58.000 -0.044 0.000 0.676 247 F CB -1.273 37.675 39.000 -0.087 0.000 0.559 247 F HN 0.695 nan 8.300 nan 0.000 0.758 248 A N 1.505 124.377 122.820 0.086 0.000 2.515 248 A HA 0.618 4.938 4.320 -0.000 0.000 0.298 248 A C 0.801 178.198 177.584 -0.311 0.000 1.059 248 A CA -0.738 51.268 52.037 -0.052 0.000 0.698 248 A CB 0.429 19.420 19.000 -0.015 0.000 1.289 248 A HN 1.054 nan 8.150 nan 0.000 0.404 249 C N 1.180 120.155 119.300 -0.542 0.000 2.170 249 C HA -0.378 4.082 4.460 -0.000 0.000 0.240 249 C C 2.051 176.906 174.990 -0.225 0.000 1.059 249 C CA 2.619 61.257 59.018 -0.634 0.000 1.810 249 C CB -1.725 25.925 27.740 -0.150 0.000 1.640 249 C HN 2.183 nan 8.230 nan 0.000 0.374 250 H N 1.560 120.600 119.070 -0.049 0.000 5.313 250 H HA -0.299 4.257 4.556 -0.000 0.000 0.082 250 H C 1.286 176.546 175.328 -0.113 0.000 0.544 250 H CA 2.873 58.924 56.048 0.005 0.000 1.119 250 H CB -1.498 28.314 29.762 0.084 0.000 0.611 250 H HN 1.288 nan 8.280 nan 0.000 0.638 251 S N -2.259 113.382 115.700 -0.098 0.000 4.114 251 S HA -0.329 4.141 4.470 -0.000 0.000 0.618 251 S C 1.658 176.087 174.600 -0.286 0.000 1.937 251 S CA 3.940 62.059 58.200 -0.134 0.000 4.228 251 S CB -1.862 61.317 63.200 -0.035 0.000 0.216 251 S HN 2.001 nan 8.310 nan 0.000 0.528 252 T N -0.816 113.605 114.554 -0.222 0.000 13.950 252 T HA -0.444 3.906 4.350 -0.000 0.000 0.419 252 T C 1.533 176.104 174.700 -0.215 0.000 1.441 252 T CA 2.634 64.582 62.100 -0.252 0.000 2.339 252 T CB -2.142 66.497 68.868 -0.382 0.000 2.770 252 T HN 1.743 nan 8.240 nan 0.000 0.374 253 C N 3.505 122.638 119.300 -0.278 0.000 2.436 253 C HA 0.354 4.814 4.460 -0.000 0.000 0.277 253 C C 3.553 178.417 174.990 -0.211 0.000 1.241 253 C CA 2.523 61.416 59.018 -0.208 0.000 1.721 253 C CB -1.974 25.654 27.740 -0.187 0.000 2.043 253 C HN 1.105 nan 8.230 nan 0.000 0.472 254 A N -0.151 122.478 122.820 -0.318 0.000 2.019 254 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 254 A C 2.272 179.692 177.584 -0.274 0.000 1.164 254 A CA 2.114 53.939 52.037 -0.354 0.000 0.644 254 A CB -0.769 17.820 19.000 -0.685 0.000 0.805 254 A HN 0.670 nan 8.150 nan 0.000 0.449 255 S N -0.108 115.472 115.700 -0.200 0.000 2.419 255 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 255 S C 1.124 175.722 174.600 -0.004 0.000 1.016 255 S CA 1.701 59.849 58.200 -0.087 0.000 0.974 255 S CB -0.253 62.927 63.200 -0.034 0.000 0.786 255 S HN 0.762 nan 8.310 nan 0.000 0.492 256 D N 0.080 120.469 120.400 -0.018 0.000 3.032 256 D HA 0.210 4.850 4.640 -0.000 0.000 0.280 256 D C 1.738 178.080 176.300 0.071 0.000 1.381 256 D CA 0.175 54.241 54.000 0.110 0.000 1.068 256 D CB -0.324 40.542 40.800 0.110 0.000 1.148 256 D HN 0.048 nan 8.370 nan 0.000 0.401 257 M N 1.614 121.213 119.600 -0.001 0.000 2.399 257 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 257 M C 1.939 178.191 176.300 -0.079 0.000 1.067 257 M CA 2.253 57.539 55.300 -0.023 0.000 1.084 257 M CB -0.508 32.070 32.600 -0.036 0.000 1.252 257 M HN 0.075 nan 8.290 nan 0.000 0.454 258 A N -1.428 121.312 122.820 -0.135 0.000 1.933 258 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 258 A C 2.180 179.623 177.584 -0.234 0.000 1.175 258 A CA 2.105 54.047 52.037 -0.158 0.000 0.628 258 A CB -1.295 17.610 19.000 -0.158 0.000 0.814 258 A HN 0.830 nan 8.150 nan 0.000 0.444 259 H N -0.485 118.284 119.070 -0.501 0.000 2.256 259 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 259 H C 1.754 176.563 175.328 -0.865 0.000 1.071 259 H CA 2.011 57.590 56.048 -0.782 0.000 1.280 259 H CB -0.702 28.382 29.762 -1.130 0.000 1.370 259 H HN 0.501 nan 8.280 nan 0.000 0.490 260 F N 0.671 120.654 119.950 0.055 0.000 2.128 260 F HA -0.044 4.483 4.527 -0.000 0.000 0.295 260 F C 2.083 177.871 175.800 -0.019 0.000 1.100 260 F CA 1.082 59.071 58.000 -0.018 0.000 1.260 260 F CB -0.362 38.595 39.000 -0.072 0.000 1.009 260 F HN 0.148 nan 8.300 nan 0.000 0.476 261 D N -0.680 119.742 120.400 0.037 0.000 2.371 261 D HA -0.100 4.540 4.640 -0.000 0.000 0.234 261 D C 1.831 178.088 176.300 -0.071 0.000 1.049 261 D CA 0.266 54.261 54.000 -0.008 0.000 0.907 261 D CB -0.341 40.444 40.800 -0.026 0.000 0.891 261 D HN 0.260 nan 8.370 nan 0.000 0.531 262 C N -0.396 118.859 119.300 -0.075 0.000 2.429 262 C HA 0.037 4.497 4.460 -0.000 0.000 0.277 262 C C 2.251 177.209 174.990 -0.054 0.000 1.262 262 C CA 1.377 60.344 59.018 -0.085 0.000 1.733 262 C CB -0.890 26.778 27.740 -0.120 0.000 2.010 262 C HN 0.520 nan 8.230 nan 0.000 0.483 263 G N -2.910 105.880 108.800 -0.017 0.000 2.613 263 G HA2 0.177 4.137 3.960 -0.000 0.000 0.218 263 G HA3 0.177 4.137 3.960 -0.000 0.000 0.218 263 G C 0.867 175.810 174.900 0.071 0.000 1.508 263 G CA 0.949 46.069 45.100 0.033 0.000 0.788 263 G HN 0.552 nan 8.290 nan 0.000 0.603 264 Q N -0.537 119.319 119.800 0.094 0.000 2.004 264 Q HA -0.372 3.968 4.340 -0.000 0.000 0.249 264 Q C 2.003 178.070 176.000 0.111 0.000 2.705 264 Q CA 2.639 58.510 55.803 0.113 0.000 0.488 264 Q CB -1.021 27.788 28.738 0.117 0.000 0.666 264 Q HN 0.495 nan 8.270 nan 0.000 0.567 265 I N -0.881 119.772 120.570 0.138 0.000 3.062 265 I HA -0.185 3.985 4.170 -0.000 0.000 0.217 265 I C 2.244 178.448 176.117 0.145 0.000 1.045 265 I CA 0.989 62.379 61.300 0.151 0.000 1.415 265 I CB -0.547 37.582 38.000 0.214 0.000 1.269 265 I HN 0.226 nan 8.210 nan 0.000 0.414 266 V N 1.066 121.099 119.914 0.198 0.000 2.469 266 V HA -0.205 3.915 4.120 -0.000 0.000 0.251 266 V C 2.063 178.240 176.094 0.139 0.000 1.064 266 V CA 1.841 64.240 62.300 0.164 0.000 1.066 266 V CB -1.556 30.404 31.823 0.229 0.000 0.667 266 V HN 0.929 nan 8.190 nan 0.000 0.461 267 G N 0.111 108.995 108.800 0.139 0.000 2.480 267 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.246 267 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.246 267 G C 0.156 175.124 174.900 0.113 0.000 1.073 267 G CA 0.810 45.978 45.100 0.113 0.000 0.643 267 G HN 0.501 nan 8.290 nan 0.000 0.525 268 L N 0.546 121.843 121.223 0.123 0.000 2.334 268 L HA 0.755 5.095 4.340 -0.000 0.000 0.276 268 L C -0.837 176.118 176.870 0.141 0.000 1.014 268 L CA -0.925 53.988 54.840 0.123 0.000 0.815 268 L CB 2.044 44.168 42.059 0.108 0.000 1.268 268 L HN 0.104 nan 8.230 nan 0.000 0.428 269 D N 2.683 123.167 120.400 0.140 0.000 2.788 269 D HA 0.610 5.250 4.640 -0.000 0.000 0.247 269 D C -1.468 174.915 176.300 0.138 0.000 1.236 269 D CA -0.208 53.899 54.000 0.177 0.000 0.898 269 D CB 1.978 42.895 40.800 0.195 0.000 1.401 269 D HN 0.179 nan 8.370 nan 0.000 0.549 270 L N 2.763 124.082 121.223 0.159 0.000 2.354 270 L HA 0.517 4.857 4.340 -0.000 0.000 0.269 270 L C -0.795 176.111 176.870 0.060 0.000 1.005 270 L CA -0.656 54.233 54.840 0.082 0.000 0.819 270 L CB 2.280 44.387 42.059 0.080 0.000 1.311 270 L HN 0.438 nan 8.230 nan 0.000 0.423 271 H N 0.342 119.327 119.070 -0.141 0.000 2.589 271 H HA 0.510 5.066 4.556 -0.000 0.000 0.351 271 H C 0.090 175.427 175.328 0.015 0.000 1.074 271 H CA -0.544 55.455 56.048 -0.080 0.000 1.203 271 H CB 1.699 31.352 29.762 -0.181 0.000 1.558 271 H HN 0.311 nan 8.280 nan 0.000 0.522 272 V N 0.422 120.396 119.914 0.101 0.000 3.528 272 V HA 0.364 4.484 4.120 -0.000 0.000 0.294 272 V C 0.194 176.380 176.094 0.154 0.000 1.404 272 V CA -0.148 62.233 62.300 0.135 0.000 1.065 272 V CB 0.299 32.158 31.823 0.060 0.000 0.904 272 V HN 0.483 nan 8.190 nan 0.000 0.435 273 E N 3.047 123.339 120.200 0.154 0.000 2.283 273 E HA 0.407 4.757 4.350 -0.000 0.000 0.278 273 E C -2.717 173.805 176.600 -0.131 0.000 1.027 273 E CA -2.485 53.943 56.400 0.046 0.000 0.843 273 E CB 0.766 30.449 29.700 -0.030 0.000 1.062 273 E HN 0.225 nan 8.360 nan 0.000 0.401 274 P HA -0.106 nan 4.420 nan 0.000 0.254 274 P C -0.321 176.429 177.300 -0.917 0.000 1.186 274 P CA 0.648 62.900 63.100 -1.413 0.000 0.868 274 P CB 0.346 31.519 31.700 -0.879 0.000 0.856 275 S N 1.952 117.109 115.700 -0.904 0.000 6.019 275 S HA 0.030 4.500 4.470 -0.000 0.000 0.113 275 S C -0.009 174.625 174.600 0.056 0.000 1.136 275 S CA -0.433 57.622 58.200 -0.242 0.000 1.404 275 S CB -0.528 62.599 63.200 -0.123 0.000 2.048 275 S HN 0.258 nan 8.310 nan 0.000 0.602 276 D N 0.000 120.452 120.400 0.086 0.000 6.856 276 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 276 D CA 0.000 54.083 54.000 0.138 0.000 0.868 276 D CB 0.000 40.840 40.800 0.066 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683