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 1ryp_1_C DATA FIRST_RESID 2 DATA SEQUENCE GSRRYDSRTT IFSPEGRLYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDT STEKLYKLND KIAVAVAGLT ADAEILINTA RIHAQNYLKT DATA SEQUENCE YNEDIPVEIL VRRLSDIKQG YTQHGGLRPF GVSFIYAGYD DRYGYQLYTS DATA SEQUENCE NPSGNYTGWK AISVGANTSA AQTLLQMDYK DDMKVDDAIE LALKTLSKTT DATA SEQUENCE DSSALTYDRL EFATIRKGAN DGEVYQKIFK PQEIKDILVK TGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.939 174.900 0.065 0.000 0.946 2 G CA 0.000 45.118 45.100 0.031 0.000 0.502 3 S N -0.764 114.982 115.700 0.075 0.000 2.502 3 S HA 0.096 4.566 4.470 0.000 0.000 0.215 3 S C 2.026 176.676 174.600 0.083 0.000 1.009 3 S CA -0.041 58.250 58.200 0.151 0.000 0.908 3 S CB 0.265 63.542 63.200 0.128 0.000 0.801 3 S HN 0.531 nan 8.310 nan 0.000 0.505 4 R N 1.803 122.308 120.500 0.007 0.000 2.133 4 R HA -0.072 4.268 4.340 0.000 0.000 0.247 4 R C 2.413 178.664 176.300 -0.083 0.000 1.151 4 R CA 1.280 57.367 56.100 -0.022 0.000 0.971 4 R CB -0.278 30.004 30.300 -0.031 0.000 0.866 4 R HN 0.304 nan 8.270 nan 0.000 0.447 5 R N -0.163 120.215 120.500 -0.202 0.000 2.119 5 R HA -0.211 4.129 4.340 0.000 0.000 0.246 5 R C 1.134 177.155 176.300 -0.464 0.000 1.146 5 R CA 1.885 57.733 56.100 -0.420 0.000 0.962 5 R CB -0.133 29.734 30.300 -0.721 0.000 0.863 5 R HN 0.315 nan 8.270 nan 0.000 0.442 6 Y N -0.701 119.595 120.300 -0.006 0.000 2.457 6 Y HA 0.146 4.697 4.550 0.000 0.000 0.263 6 Y C 0.018 175.913 175.900 -0.008 0.000 1.164 6 Y CA -0.608 57.487 58.100 -0.007 0.000 1.274 6 Y CB 0.027 38.483 38.460 -0.007 0.000 1.097 6 Y HN -0.033 nan 8.280 nan 0.000 0.523 7 D N -0.287 120.162 120.400 0.082 0.000 2.325 7 D HA 0.083 4.723 4.640 0.000 0.000 0.251 7 D C 0.777 177.092 176.300 0.024 0.000 1.196 7 D CA 0.289 54.319 54.000 0.052 0.000 0.866 7 D CB 1.300 42.119 40.800 0.031 0.000 1.101 7 D HN -0.010 nan 8.370 nan 0.000 0.476 8 S N 3.121 118.836 115.700 0.025 0.000 2.522 8 S HA -0.019 4.451 4.470 0.000 0.000 0.227 8 S C 0.306 174.904 174.600 -0.002 0.000 0.986 8 S CA -0.063 58.142 58.200 0.007 0.000 0.929 8 S CB -0.225 62.982 63.200 0.012 0.000 0.769 8 S HN 0.643 nan 8.310 nan 0.000 0.529 9 R N 0.995 121.498 120.500 0.005 0.000 3.084 9 R HA -0.125 4.215 4.340 0.000 0.000 0.258 9 R C 0.889 177.195 176.300 0.010 0.000 0.914 9 R CA 0.696 56.801 56.100 0.008 0.000 0.646 9 R CB -2.520 27.791 30.300 0.019 0.000 1.330 9 R HN 0.589 nan 8.270 nan 0.000 0.465 10 T N -4.017 110.535 114.554 -0.003 0.000 3.051 10 T HA -0.122 4.228 4.350 0.000 0.000 0.269 10 T C 1.327 176.009 174.700 -0.029 0.000 1.127 10 T CA 1.291 63.386 62.100 -0.008 0.000 1.107 10 T CB 0.063 68.922 68.868 -0.015 0.000 0.898 10 T HN 0.556 nan 8.240 nan 0.000 0.517 11 T N 0.547 115.073 114.554 -0.048 0.000 3.268 11 T HA 0.569 4.919 4.350 0.000 0.000 0.258 11 T C 0.258 174.874 174.700 -0.140 0.000 0.966 11 T CA -1.030 61.005 62.100 -0.109 0.000 0.952 11 T CB -1.132 67.662 68.868 -0.123 0.000 1.132 11 T HN 0.692 nan 8.240 nan 0.000 0.536 12 I N -2.542 117.989 120.570 -0.065 0.000 2.863 12 I HA 0.840 5.010 4.170 0.000 0.000 0.311 12 I C -0.891 175.168 176.117 -0.096 0.000 1.026 12 I CA -1.711 59.564 61.300 -0.041 0.000 1.077 12 I CB 1.236 39.297 38.000 0.101 0.000 1.262 12 I HN -0.141 nan 8.210 nan 0.000 0.461 13 F N 2.019 121.928 119.950 -0.069 0.000 2.379 13 F HA 0.437 4.964 4.527 0.000 0.000 0.332 13 F C 1.068 176.683 175.800 -0.309 0.000 1.096 13 F CA -0.186 57.702 58.000 -0.188 0.000 1.105 13 F CB 1.754 40.686 39.000 -0.113 0.000 1.189 13 F HN 0.678 nan 8.300 nan 0.000 0.515 14 S N 2.376 117.859 115.700 -0.362 0.000 2.645 14 S HA 0.347 4.817 4.470 0.000 0.000 0.266 14 S C -2.033 172.484 174.600 -0.138 0.000 1.258 14 S CA -1.092 56.801 58.200 -0.513 0.000 0.990 14 S CB 1.184 63.951 63.200 -0.722 0.000 0.967 14 S HN 0.392 nan 8.310 nan 0.000 0.556 15 P HA -0.005 nan 4.420 nan 0.000 0.223 15 P C 0.281 177.545 177.300 -0.061 0.000 1.144 15 P CA 0.993 64.078 63.100 -0.025 0.000 0.783 15 P CB -0.020 31.691 31.700 0.018 0.000 0.771 16 E N -1.721 118.433 120.200 -0.077 0.000 2.463 16 E HA 0.300 4.650 4.350 0.000 0.000 0.193 16 E C 1.205 177.739 176.600 -0.110 0.000 1.041 16 E CA 0.338 56.693 56.400 -0.077 0.000 0.879 16 E CB -0.623 29.049 29.700 -0.047 0.000 0.997 16 E HN 0.057 nan 8.360 nan 0.000 0.478 17 G N 1.395 110.104 108.800 -0.152 0.000 2.160 17 G HA2 -0.334 3.626 3.960 0.000 0.000 0.244 17 G HA3 -0.334 3.626 3.960 0.000 0.000 0.244 17 G C 0.013 174.911 174.900 -0.003 0.000 1.022 17 G CA 0.006 44.975 45.100 -0.219 0.000 0.741 17 G HN 0.157 nan 8.290 nan 0.000 0.508 18 R N -1.057 119.441 120.500 -0.003 0.000 2.787 18 R HA 0.670 5.010 4.340 0.000 0.000 0.271 18 R C 0.163 176.423 176.300 -0.066 0.000 0.993 18 R CA -0.970 55.125 56.100 -0.008 0.000 0.993 18 R CB 1.199 31.455 30.300 -0.073 0.000 1.155 18 R HN 0.165 nan 8.270 nan 0.000 0.486 19 L N 3.359 124.535 121.223 -0.077 0.000 2.268 19 L HA 0.198 4.538 4.340 0.000 0.000 0.289 19 L C 0.633 177.384 176.870 -0.197 0.000 1.064 19 L CA -0.378 54.363 54.840 -0.165 0.000 0.824 19 L CB 0.324 42.300 42.059 -0.139 0.000 1.202 19 L HN 0.665 nan 8.230 nan 0.000 0.433 20 Y N 1.212 121.364 120.300 -0.247 0.000 1.977 20 Y HA -0.340 4.210 4.550 0.000 0.000 0.264 20 Y C 2.467 177.927 175.900 -0.733 0.000 1.167 20 Y CA 1.634 59.399 58.100 -0.560 0.000 1.102 20 Y CB -0.276 37.901 38.460 -0.471 0.000 0.948 20 Y HN 0.576 nan 8.280 nan 0.000 0.489 21 Q N -0.178 119.497 119.800 -0.207 0.000 2.152 21 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 21 Q C 2.509 178.473 176.000 -0.060 0.000 0.985 21 Q CA 1.669 57.402 55.803 -0.117 0.000 0.863 21 Q CB -0.975 27.747 28.738 -0.026 0.000 0.904 21 Q HN 0.431 nan 8.270 nan 0.000 0.422 22 V N 1.410 121.285 119.914 -0.066 0.000 2.307 22 V HA -0.206 3.914 4.120 0.000 0.000 0.245 22 V C 2.283 178.381 176.094 0.006 0.000 1.045 22 V CA 1.645 63.936 62.300 -0.014 0.000 1.024 22 V CB -0.429 31.384 31.823 -0.015 0.000 0.651 22 V HN 0.277 nan 8.190 nan 0.000 0.449 23 E N -0.310 119.871 120.200 -0.032 0.000 2.077 23 E HA -0.198 4.152 4.350 0.000 0.000 0.193 23 E C 2.196 178.917 176.600 0.201 0.000 0.989 23 E CA 1.460 57.890 56.400 0.049 0.000 0.800 23 E CB -0.360 29.357 29.700 0.029 0.000 0.746 23 E HN 0.691 nan 8.360 nan 0.000 0.452 24 Y N 0.329 120.666 120.300 0.061 0.000 2.314 24 Y HA 0.041 4.591 4.550 0.000 0.000 0.293 24 Y C 2.354 178.268 175.900 0.024 0.000 1.129 24 Y CA 0.261 58.388 58.100 0.045 0.000 1.201 24 Y CB -1.197 37.294 38.460 0.052 0.000 0.999 24 Y HN -0.006 nan 8.280 nan 0.000 0.541 25 A N 0.046 122.965 122.820 0.165 0.000 1.929 25 A HA -0.082 4.238 4.320 0.000 0.000 0.216 25 A C 2.296 179.908 177.584 0.047 0.000 1.176 25 A CA 1.048 53.137 52.037 0.087 0.000 0.628 25 A CB -1.041 17.995 19.000 0.059 0.000 0.816 25 A HN 0.421 nan 8.150 nan 0.000 0.444 26 L N -0.751 120.500 121.223 0.046 0.000 2.131 26 L HA -0.179 4.161 4.340 0.000 0.000 0.210 26 L C 2.568 179.419 176.870 -0.032 0.000 1.092 26 L CA 1.591 56.435 54.840 0.007 0.000 0.759 26 L CB -0.304 41.767 42.059 0.020 0.000 0.903 26 L HN 0.470 nan 8.230 nan 0.000 0.435 27 E N -0.331 119.867 120.200 -0.004 0.000 2.072 27 E HA -0.210 4.140 4.350 0.000 0.000 0.191 27 E C 2.340 178.826 176.600 -0.190 0.000 0.985 27 E CA 1.540 57.893 56.400 -0.078 0.000 0.801 27 E CB -0.158 29.553 29.700 0.019 0.000 0.750 27 E HN 0.226 nan 8.360 nan 0.000 0.452 28 S N -0.530 115.147 115.700 -0.038 0.000 2.359 28 S HA -0.145 4.325 4.470 0.000 0.000 0.224 28 S C 1.984 176.548 174.600 -0.059 0.000 1.035 28 S CA 1.473 59.687 58.200 0.024 0.000 1.018 28 S CB -0.445 62.788 63.200 0.055 0.000 0.876 28 S HN 0.392 nan 8.310 nan 0.000 0.448 29 I N 2.014 122.538 120.570 -0.078 0.000 2.264 29 I HA -0.173 3.997 4.170 0.000 0.000 0.248 29 I C 2.571 178.610 176.117 -0.129 0.000 1.111 29 I CA 1.443 62.692 61.300 -0.085 0.000 1.382 29 I CB -0.539 37.415 38.000 -0.076 0.000 1.060 29 I HN 0.470 nan 8.210 nan 0.000 0.418 30 S N -0.271 115.295 115.700 -0.224 0.000 2.537 30 S HA -0.178 4.292 4.470 0.000 0.000 0.240 30 S C 1.567 176.019 174.600 -0.246 0.000 0.981 30 S CA 0.924 58.976 58.200 -0.247 0.000 0.948 30 S CB -0.562 62.466 63.200 -0.286 0.000 0.759 30 S HN 0.497 nan 8.310 nan 0.000 0.531 31 H N 0.810 119.870 119.070 -0.018 0.000 2.551 31 H HA 0.565 5.121 4.556 0.000 0.000 0.271 31 H C 1.026 176.341 175.328 -0.022 0.000 0.984 31 H CA 0.170 56.207 56.048 -0.018 0.000 1.164 31 H CB -0.292 29.460 29.762 -0.016 0.000 1.437 31 H HN 0.574 nan 8.280 nan 0.000 0.550 32 A N 0.825 123.674 122.820 0.049 0.000 2.304 32 A HA 0.521 4.841 4.320 0.000 0.000 0.271 32 A C 1.022 178.608 177.584 0.003 0.000 1.091 32 A CA 0.047 52.096 52.037 0.020 0.000 0.812 32 A CB 0.146 19.140 19.000 -0.011 0.000 1.056 32 A HN 0.313 nan 8.150 nan 0.000 0.489 33 G N 0.694 109.494 108.800 0.000 0.000 2.391 33 G HA2 0.401 4.361 3.960 0.000 0.000 0.234 33 G HA3 0.401 4.361 3.960 0.000 0.000 0.234 33 G C 0.272 175.161 174.900 -0.019 0.000 1.284 33 G CA 0.259 45.355 45.100 -0.007 0.000 0.873 33 G HN 0.802 nan 8.290 nan 0.000 0.549 34 T N 0.821 115.362 114.554 -0.021 0.000 2.930 34 T HA 0.474 4.824 4.350 0.000 0.000 0.306 34 T C 0.530 175.211 174.700 -0.033 0.000 1.045 34 T CA 0.529 62.609 62.100 -0.033 0.000 1.134 34 T CB 1.348 70.197 68.868 -0.032 0.000 0.961 34 T HN 0.909 nan 8.240 nan 0.000 0.545 35 A N 3.357 126.149 122.820 -0.048 0.000 2.343 35 A HA 0.785 5.105 4.320 0.000 0.000 0.316 35 A C -0.535 177.010 177.584 -0.065 0.000 1.104 35 A CA -0.802 51.206 52.037 -0.047 0.000 0.768 35 A CB 0.751 19.723 19.000 -0.047 0.000 1.213 35 A HN 0.843 nan 8.150 nan 0.000 0.456 36 I N 1.517 122.049 120.570 -0.063 0.000 2.608 36 I HA 0.623 4.794 4.170 0.000 0.000 0.295 36 I C 0.437 176.500 176.117 -0.090 0.000 1.049 36 I CA -0.655 60.599 61.300 -0.077 0.000 1.063 36 I CB 2.639 40.609 38.000 -0.050 0.000 1.248 36 I HN 0.750 nan 8.210 nan 0.000 0.424 37 G N 6.386 115.132 108.800 -0.090 0.000 2.643 37 G HA2 0.786 4.746 3.960 0.000 0.000 0.305 37 G HA3 0.786 4.746 3.960 0.000 0.000 0.305 37 G C -1.184 173.678 174.900 -0.063 0.000 1.387 37 G CA -0.334 44.723 45.100 -0.072 0.000 0.982 37 G HN 0.444 nan 8.290 nan 0.000 0.501 38 I N 2.933 123.476 120.570 -0.045 0.000 2.478 38 I HA 0.325 4.495 4.170 0.000 0.000 0.287 38 I C -0.278 175.858 176.117 0.033 0.000 1.042 38 I CA -0.752 60.544 61.300 -0.006 0.000 1.067 38 I CB 2.379 40.409 38.000 0.050 0.000 1.233 38 I HN 0.242 nan 8.210 nan 0.000 0.431 39 M N 6.118 125.756 119.600 0.065 0.000 2.113 39 M HA 0.642 5.122 4.480 0.000 0.000 0.352 39 M C -0.581 175.816 176.300 0.161 0.000 1.170 39 M CA -0.043 55.311 55.300 0.090 0.000 1.053 39 M CB 1.237 33.893 32.600 0.093 0.000 1.601 39 M HN 0.770 nan 8.290 nan 0.000 0.459 40 A N 3.438 126.279 122.820 0.034 0.000 2.284 40 A HA 0.625 4.945 4.320 0.000 0.000 0.317 40 A C 0.872 178.453 177.584 -0.005 0.000 1.120 40 A CA 0.049 52.095 52.037 0.015 0.000 0.900 40 A CB 0.492 19.463 19.000 -0.049 0.000 1.319 40 A HN 0.914 nan 8.150 nan 0.000 0.494 41 S N -0.383 115.324 115.700 0.011 0.000 2.428 41 S HA -0.081 4.389 4.470 0.000 0.000 0.230 41 S C 0.412 175.058 174.600 0.078 0.000 1.014 41 S CA 1.325 59.567 58.200 0.069 0.000 0.957 41 S CB -0.215 63.018 63.200 0.055 0.000 0.784 41 S HN 0.761 nan 8.310 nan 0.000 0.499 42 D N -0.084 120.283 120.400 -0.056 0.000 2.696 42 D HA 0.482 5.122 4.640 0.000 0.000 0.269 42 D C 0.567 176.639 176.300 -0.381 0.000 1.319 42 D CA 0.034 53.992 54.000 -0.070 0.000 0.826 42 D CB 0.255 41.059 40.800 0.008 0.000 1.086 42 D HN 0.540 nan 8.370 nan 0.000 0.481 43 G N -0.237 107.977 108.800 -0.976 0.000 2.356 43 G HA2 0.331 4.291 3.960 0.000 0.000 0.300 43 G HA3 0.331 4.291 3.960 0.000 0.000 0.300 43 G C -1.891 172.643 174.900 -0.610 0.000 1.331 43 G CA -0.995 43.517 45.100 -0.979 0.000 0.905 43 G HN 0.111 nan 8.290 nan 0.000 0.587 44 I N -0.537 119.858 120.570 -0.291 0.000 2.828 44 I HA 0.646 4.816 4.170 0.000 0.000 0.302 44 I C -0.415 175.642 176.117 -0.100 0.000 1.101 44 I CA -1.318 59.916 61.300 -0.109 0.000 1.031 44 I CB 2.400 40.417 38.000 0.028 0.000 1.231 44 I HN 0.353 nan 8.210 nan 0.000 0.427 45 V N 5.674 125.518 119.914 -0.117 0.000 2.604 45 V HA 0.523 4.643 4.120 0.000 0.000 0.305 45 V C -0.473 175.457 176.094 -0.274 0.000 1.043 45 V CA -0.551 61.603 62.300 -0.243 0.000 0.888 45 V CB 2.297 33.987 31.823 -0.222 0.000 0.995 45 V HN 0.432 nan 8.190 nan 0.000 0.429 46 L N 3.995 124.964 121.223 -0.424 0.000 2.376 46 L HA 0.881 5.221 4.340 0.000 0.000 0.275 46 L C -0.216 176.346 176.870 -0.513 0.000 0.987 46 L CA -0.463 54.183 54.840 -0.323 0.000 0.828 46 L CB 1.910 43.851 42.059 -0.196 0.000 1.249 46 L HN 0.767 nan 8.230 nan 0.000 0.409 47 A N 3.121 125.756 122.820 -0.308 0.000 2.414 47 A HA 0.985 5.305 4.320 0.000 0.000 0.306 47 A C -1.057 176.517 177.584 -0.016 0.000 1.054 47 A CA -0.374 51.588 52.037 -0.124 0.000 0.724 47 A CB 2.001 21.082 19.000 0.135 0.000 1.267 47 A HN 0.761 nan 8.150 nan 0.000 0.418 48 A N 1.146 123.987 122.820 0.036 0.000 2.549 48 A HA 0.718 5.038 4.320 0.000 0.000 0.297 48 A C -0.866 176.732 177.584 0.022 0.000 1.061 48 A CA -0.414 51.629 52.037 0.011 0.000 0.690 48 A CB 1.190 20.183 19.000 -0.011 0.000 1.287 48 A HN 0.868 nan 8.150 nan 0.000 0.402 49 E N 1.389 121.592 120.200 0.006 0.000 2.174 49 E HA 0.410 4.760 4.350 0.000 0.000 0.282 49 E C -0.343 176.253 176.600 -0.007 0.000 0.992 49 E CA -0.569 55.831 56.400 -0.001 0.000 0.803 49 E CB 0.691 30.388 29.700 -0.005 0.000 1.090 49 E HN 0.578 nan 8.360 nan 0.000 0.396 50 R N 3.219 123.712 120.500 -0.012 0.000 2.438 50 R HA 0.173 4.513 4.340 0.000 0.000 0.287 50 R C 0.149 176.440 176.300 -0.015 0.000 1.077 50 R CA -0.101 55.991 56.100 -0.014 0.000 1.034 50 R CB 0.911 31.198 30.300 -0.022 0.000 0.993 50 R HN 0.354 nan 8.270 nan 0.000 0.459 51 K N 1.894 122.289 120.400 -0.008 0.000 2.118 51 K HA 0.190 4.510 4.320 0.000 0.000 0.254 51 K C -0.567 176.028 176.600 -0.008 0.000 0.961 51 K CA -0.608 55.675 56.287 -0.006 0.000 0.876 51 K CB 1.224 33.726 32.500 0.003 0.000 1.077 51 K HN 0.324 nan 8.250 nan 0.000 0.440 52 V N 2.188 122.096 119.914 -0.011 0.000 5.702 52 V HA -0.277 3.843 4.120 0.000 0.000 0.268 52 V C 0.212 176.297 176.094 -0.016 0.000 0.689 52 V CA 1.302 63.594 62.300 -0.013 0.000 0.965 52 V CB -2.397 29.422 31.823 -0.007 0.000 1.107 52 V HN 1.073 nan 8.190 nan 0.000 0.434 53 T N 0.067 114.607 114.554 -0.024 0.000 2.735 53 T HA 0.937 5.287 4.350 0.000 0.000 0.262 53 T C -0.024 174.658 174.700 -0.031 0.000 0.955 53 T CA -0.019 62.063 62.100 -0.031 0.000 1.022 53 T CB 2.467 71.307 68.868 -0.046 0.000 1.455 53 T HN 1.946 nan 8.240 nan 0.000 0.583 54 S N -2.247 113.430 115.700 -0.038 0.000 2.701 54 S HA 0.297 4.767 4.470 0.000 0.000 0.267 54 S C 0.548 175.124 174.600 -0.040 0.000 1.034 54 S CA 0.108 58.288 58.200 -0.034 0.000 0.867 54 S CB 0.387 63.574 63.200 -0.022 0.000 1.123 54 S HN 0.833 nan 8.310 nan 0.000 0.470 55 T N 1.979 116.513 114.554 -0.032 0.000 2.951 55 T HA 0.074 4.424 4.350 0.000 0.000 0.268 55 T C 1.398 176.087 174.700 -0.018 0.000 1.073 55 T CA 0.991 63.074 62.100 -0.029 0.000 1.134 55 T CB -0.241 68.616 68.868 -0.019 0.000 0.884 55 T HN 0.347 nan 8.240 nan 0.000 0.479 56 L N 0.282 121.497 121.223 -0.014 0.000 2.509 56 L HA 0.402 4.742 4.340 0.000 0.000 0.222 56 L C 0.517 177.384 176.870 -0.005 0.000 1.123 56 L CA 0.210 55.046 54.840 -0.006 0.000 0.856 56 L CB -0.871 41.185 42.059 -0.004 0.000 0.985 56 L HN 0.252 nan 8.230 nan 0.000 0.456 57 L N 0.383 121.600 121.223 -0.011 0.000 2.416 57 L HA 0.103 4.443 4.340 0.000 0.000 0.272 57 L C 0.440 177.309 176.870 -0.002 0.000 1.161 57 L CA 0.075 54.911 54.840 -0.007 0.000 0.845 57 L CB 0.472 42.522 42.059 -0.015 0.000 1.119 57 L HN 0.036 nan 8.230 nan 0.000 0.464 58 E N 3.009 123.212 120.200 0.006 0.000 2.003 58 E HA 0.030 4.380 4.350 0.000 0.000 0.279 58 E C 0.476 177.085 176.600 0.015 0.000 1.132 58 E CA 0.497 56.905 56.400 0.014 0.000 0.888 58 E CB 0.683 30.393 29.700 0.017 0.000 1.056 58 E HN 0.653 nan 8.360 nan 0.000 0.399 59 Q N 3.003 122.815 119.800 0.020 0.000 2.187 59 Q HA -0.125 4.215 4.340 0.000 0.000 0.199 59 Q C 0.299 176.324 176.000 0.041 0.000 0.957 59 Q CA 1.323 57.141 55.803 0.024 0.000 0.857 59 Q CB 0.365 29.119 28.738 0.026 0.000 0.929 59 Q HN 0.624 nan 8.270 nan 0.000 0.453 60 D N -0.087 120.343 120.400 0.049 0.000 2.108 60 D HA -0.146 4.494 4.640 0.000 0.000 0.190 60 D C 0.991 177.311 176.300 0.033 0.000 0.995 60 D CA 1.997 56.026 54.000 0.048 0.000 0.834 60 D CB -0.180 40.646 40.800 0.044 0.000 0.967 60 D HN 0.160 nan 8.370 nan 0.000 0.446 61 T N -0.351 114.219 114.554 0.027 0.000 3.434 61 T HA 0.172 4.522 4.350 0.000 0.000 0.249 61 T C 0.324 175.034 174.700 0.016 0.000 1.050 61 T CA -0.132 61.981 62.100 0.022 0.000 0.952 61 T CB -0.116 68.766 68.868 0.023 0.000 1.046 61 T HN -0.055 nan 8.240 nan 0.000 0.590 62 S N 0.890 116.595 115.700 0.009 0.000 2.621 62 S HA 0.702 5.172 4.470 0.000 0.000 0.302 62 S C -0.677 173.898 174.600 -0.041 0.000 1.093 62 S CA -0.434 57.762 58.200 -0.006 0.000 1.017 62 S CB 1.379 64.578 63.200 -0.003 0.000 1.077 62 S HN 0.233 nan 8.310 nan 0.000 0.517 63 T N 2.216 116.724 114.554 -0.077 0.000 4.111 63 T HA 0.239 4.589 4.350 0.000 0.000 0.346 63 T C -0.197 174.369 174.700 -0.225 0.000 0.893 63 T CA -0.550 61.418 62.100 -0.220 0.000 1.011 63 T CB 0.772 69.456 68.868 -0.307 0.000 1.094 63 T HN 0.783 nan 8.240 nan 0.000 0.467 64 E N 1.267 121.359 120.200 -0.179 0.000 2.639 64 E HA 0.313 4.663 4.350 0.000 0.000 0.225 64 E C 0.920 177.547 176.600 0.044 0.000 0.921 64 E CA -0.437 55.968 56.400 0.007 0.000 1.184 64 E CB 0.515 30.238 29.700 0.038 0.000 1.160 64 E HN 0.344 nan 8.360 nan 0.000 0.547 65 K N -0.146 120.187 120.400 -0.113 0.000 2.504 65 K HA 0.250 4.570 4.320 0.000 0.000 0.203 65 K C -0.339 176.239 176.600 -0.035 0.000 1.350 65 K CA -0.227 56.056 56.287 -0.008 0.000 0.953 65 K CB 0.998 33.491 32.500 -0.012 0.000 1.243 65 K HN -0.047 nan 8.250 nan 0.000 0.534 66 L N 1.822 122.907 121.223 -0.229 0.000 2.287 66 L HA 0.376 4.716 4.340 0.000 0.000 0.287 66 L C -1.245 175.435 176.870 -0.316 0.000 1.022 66 L CA -0.465 54.282 54.840 -0.155 0.000 0.814 66 L CB 0.615 42.609 42.059 -0.108 0.000 1.217 66 L HN 0.010 nan 8.230 nan 0.000 0.420 67 Y N 2.020 122.329 120.300 0.015 0.000 2.462 67 Y HA 0.440 4.990 4.550 0.000 0.000 0.346 67 Y C 0.125 176.022 175.900 -0.005 0.000 0.976 67 Y CA -0.921 57.185 58.100 0.011 0.000 1.044 67 Y CB 1.972 40.443 38.460 0.019 0.000 1.230 67 Y HN 0.375 nan 8.280 nan 0.000 0.455 68 K N 3.092 123.584 120.400 0.154 0.000 2.258 68 K HA 0.350 4.670 4.320 0.000 0.000 0.284 68 K C -0.039 176.604 176.600 0.073 0.000 1.051 68 K CA -0.045 56.292 56.287 0.083 0.000 0.923 68 K CB 0.439 32.974 32.500 0.058 0.000 1.046 68 K HN 0.853 nan 8.250 nan 0.000 0.474 69 L N 2.701 123.948 121.223 0.041 0.000 2.515 69 L HA 0.222 4.562 4.340 0.000 0.000 0.223 69 L C 0.720 177.597 176.870 0.012 0.000 1.079 69 L CA 0.110 54.956 54.840 0.011 0.000 0.857 69 L CB 0.064 42.114 42.059 -0.014 0.000 1.050 69 L HN 0.753 nan 8.230 nan 0.000 0.476 70 N N -1.626 117.088 118.700 0.023 0.000 3.179 70 N HA 0.064 4.804 4.740 0.000 0.000 0.250 70 N C -0.707 174.824 175.510 0.035 0.000 1.507 70 N CA -0.593 52.471 53.050 0.023 0.000 0.883 70 N CB 1.524 40.018 38.487 0.011 0.000 1.435 70 N HN -0.194 nan 8.380 nan 0.000 0.532 71 D N 0.353 120.778 120.400 0.041 0.000 2.347 71 D HA 0.018 4.658 4.640 0.000 0.000 0.215 71 D C 0.233 176.567 176.300 0.057 0.000 0.976 71 D CA 1.162 55.191 54.000 0.049 0.000 0.884 71 D CB 0.363 41.198 40.800 0.059 0.000 0.915 71 D HN 0.351 nan 8.370 nan 0.000 0.526 72 K N -0.276 120.162 120.400 0.064 0.000 2.438 72 K HA 0.298 4.618 4.320 0.000 0.000 0.206 72 K C 0.344 177.005 176.600 0.101 0.000 1.081 72 K CA 0.066 56.410 56.287 0.096 0.000 1.053 72 K CB 1.996 34.571 32.500 0.126 0.000 0.908 72 K HN -0.011 nan 8.250 nan 0.000 0.556 73 I N 1.004 121.615 120.570 0.069 0.000 2.582 73 I HA 0.503 4.673 4.170 0.000 0.000 0.292 73 I C -1.103 175.054 176.117 0.066 0.000 1.066 73 I CA -1.060 60.285 61.300 0.075 0.000 1.053 73 I CB 2.171 40.197 38.000 0.042 0.000 1.241 73 I HN -0.106 nan 8.210 nan 0.000 0.421 74 A N 5.005 127.874 122.820 0.081 0.000 2.556 74 A HA 0.910 5.230 4.320 0.000 0.000 0.294 74 A C -1.090 176.524 177.584 0.051 0.000 1.091 74 A CA -0.624 51.448 52.037 0.059 0.000 0.704 74 A CB 2.105 21.131 19.000 0.043 0.000 1.300 74 A HN 0.589 nan 8.150 nan 0.000 0.406 75 V N -1.990 117.938 119.914 0.023 0.000 3.001 75 V HA 0.985 5.105 4.120 0.000 0.000 0.314 75 V C 0.029 176.171 176.094 0.081 0.000 1.099 75 V CA -0.455 61.827 62.300 -0.029 0.000 0.989 75 V CB 1.331 33.011 31.823 -0.239 0.000 1.040 75 V HN 2.027 nan 8.190 nan 0.000 0.434 76 A N 2.396 125.261 122.820 0.076 0.000 2.330 76 A HA 0.884 5.204 4.320 0.000 0.000 0.327 76 A C -0.658 176.997 177.584 0.117 0.000 1.155 76 A CA -0.698 51.382 52.037 0.073 0.000 0.803 76 A CB 1.616 20.618 19.000 0.003 0.000 1.208 76 A HN 1.250 nan 8.150 nan 0.000 0.477 77 V N 1.169 121.144 119.914 0.102 0.000 2.513 77 V HA 0.739 4.859 4.120 0.000 0.000 0.299 77 V C 0.307 176.353 176.094 -0.080 0.000 1.035 77 V CA -0.184 62.103 62.300 -0.022 0.000 0.889 77 V CB 1.558 33.423 31.823 0.071 0.000 0.988 77 V HN 1.243 nan 8.190 nan 0.000 0.440 78 A N 3.278 125.994 122.820 -0.173 0.000 2.375 78 A HA 0.965 5.285 4.320 0.000 0.000 0.291 78 A C 0.228 177.725 177.584 -0.144 0.000 1.160 78 A CA 0.263 52.227 52.037 -0.121 0.000 0.747 78 A CB 1.059 19.995 19.000 -0.108 0.000 1.170 78 A HN 1.747 nan 8.150 nan 0.000 0.458 79 G N 0.620 109.365 108.800 -0.092 0.000 2.288 79 G HA2 0.338 4.298 3.960 0.000 0.000 0.227 79 G HA3 0.338 4.298 3.960 0.000 0.000 0.227 79 G C -1.536 173.336 174.900 -0.046 0.000 1.339 79 G CA -0.942 44.112 45.100 -0.076 0.000 1.057 79 G HN 0.814 nan 8.290 nan 0.000 0.470 80 L N 2.397 123.598 121.223 -0.037 0.000 2.456 80 L HA 0.330 4.670 4.340 0.000 0.000 0.277 80 L C 2.225 179.088 176.870 -0.013 0.000 1.124 80 L CA 0.921 55.754 54.840 -0.010 0.000 0.880 80 L CB -0.238 41.823 42.059 0.004 0.000 1.192 80 L HN 0.738 nan 8.230 nan 0.000 0.463 81 T N 2.266 116.827 114.554 0.011 0.000 2.665 81 T HA -0.248 4.102 4.350 0.000 0.000 0.268 81 T C 1.846 176.556 174.700 0.016 0.000 1.035 81 T CA 1.783 63.904 62.100 0.035 0.000 1.151 81 T CB 0.043 68.957 68.868 0.077 0.000 0.862 81 T HN 0.712 nan 8.240 nan 0.000 0.438 82 A N 1.796 124.630 122.820 0.023 0.000 1.933 82 A HA -0.149 4.171 4.320 0.000 0.000 0.218 82 A C 2.099 179.704 177.584 0.034 0.000 1.175 82 A CA 1.832 53.883 52.037 0.024 0.000 0.628 82 A CB -0.679 18.338 19.000 0.029 0.000 0.814 82 A HN 0.365 nan 8.150 nan 0.000 0.444 83 D N -0.049 120.382 120.400 0.053 0.000 2.144 83 D HA 0.005 4.645 4.640 0.000 0.000 0.200 83 D C 2.211 178.551 176.300 0.067 0.000 0.978 83 D CA 1.411 55.497 54.000 0.143 0.000 0.833 83 D CB -0.326 40.582 40.800 0.180 0.000 0.961 83 D HN 0.419 nan 8.370 nan 0.000 0.470 84 A N 0.930 123.735 122.820 -0.024 0.000 1.902 84 A HA -0.202 4.118 4.320 0.000 0.000 0.217 84 A C 2.010 179.555 177.584 -0.064 0.000 1.181 84 A CA 1.365 53.373 52.037 -0.049 0.000 0.623 84 A CB -0.487 18.447 19.000 -0.110 0.000 0.818 84 A HN 0.185 nan 8.150 nan 0.000 0.443 85 E N -0.326 119.796 120.200 -0.130 0.000 2.110 85 E HA -0.158 4.192 4.350 0.000 0.000 0.193 85 E C 1.878 178.421 176.600 -0.094 0.000 0.988 85 E CA 0.934 57.226 56.400 -0.181 0.000 0.804 85 E CB -0.252 29.366 29.700 -0.136 0.000 0.745 85 E HN 0.529 nan 8.360 nan 0.000 0.458 86 I N 1.161 121.712 120.570 -0.032 0.000 2.127 86 I HA -0.276 3.894 4.170 0.000 0.000 0.241 86 I C 2.455 178.524 176.117 -0.080 0.000 1.075 86 I CA 1.393 62.690 61.300 -0.005 0.000 1.334 86 I CB -0.962 37.104 38.000 0.111 0.000 1.040 86 I HN 0.167 nan 8.210 nan 0.000 0.405 87 L N -0.048 121.078 121.223 -0.161 0.000 2.056 87 L HA -0.176 4.164 4.340 0.000 0.000 0.207 87 L C 2.599 179.374 176.870 -0.158 0.000 1.078 87 L CA 1.109 55.817 54.840 -0.221 0.000 0.749 87 L CB -0.447 41.466 42.059 -0.244 0.000 0.901 87 L HN 0.129 nan 8.230 nan 0.000 0.433 88 I N 0.207 120.693 120.570 -0.140 0.000 2.208 88 I HA -0.343 3.827 4.170 0.000 0.000 0.245 88 I C 2.210 178.251 176.117 -0.126 0.000 1.097 88 I CA 1.569 62.757 61.300 -0.188 0.000 1.363 88 I CB -0.319 37.529 38.000 -0.254 0.000 1.051 88 I HN 0.334 nan 8.210 nan 0.000 0.413 89 N N 0.077 118.720 118.700 -0.096 0.000 2.166 89 N HA -0.176 4.564 4.740 0.000 0.000 0.186 89 N C 1.850 177.340 175.510 -0.033 0.000 1.019 89 N CA 1.913 54.932 53.050 -0.050 0.000 0.856 89 N CB -0.112 38.357 38.487 -0.030 0.000 0.993 89 N HN 0.452 nan 8.380 nan 0.000 0.426 90 T N -2.794 111.732 114.554 -0.047 0.000 2.867 90 T HA 0.059 4.409 4.350 0.000 0.000 0.268 90 T C 1.877 176.568 174.700 -0.014 0.000 1.057 90 T CA 1.001 63.084 62.100 -0.028 0.000 1.136 90 T CB -0.409 68.431 68.868 -0.047 0.000 0.874 90 T HN 0.145 nan 8.240 nan 0.000 0.466 91 A N 1.980 124.770 122.820 -0.049 0.000 1.898 91 A HA 0.065 4.385 4.320 0.000 0.000 0.216 91 A C 2.603 180.189 177.584 0.005 0.000 1.181 91 A CA 1.110 53.131 52.037 -0.027 0.000 0.620 91 A CB -0.610 18.329 19.000 -0.101 0.000 0.819 91 A HN 0.512 nan 8.150 nan 0.000 0.442 92 R N -0.560 119.931 120.500 -0.014 0.000 2.091 92 R HA -0.083 4.257 4.340 0.000 0.000 0.238 92 R C 1.961 178.275 176.300 0.024 0.000 1.136 92 R CA 1.689 57.789 56.100 0.001 0.000 0.959 92 R CB -0.478 29.821 30.300 -0.001 0.000 0.856 92 R HN 0.569 nan 8.270 nan 0.000 0.437 93 I N -0.675 119.918 120.570 0.038 0.000 2.202 93 I HA -0.270 3.900 4.170 0.000 0.000 0.242 93 I C 2.478 178.658 176.117 0.104 0.000 1.091 93 I CA 1.276 62.611 61.300 0.058 0.000 1.368 93 I CB -0.304 37.727 38.000 0.051 0.000 1.058 93 I HN 0.210 nan 8.210 nan 0.000 0.410 94 H N 1.376 120.447 119.070 0.003 0.000 2.352 94 H HA -0.146 4.410 4.556 0.000 0.000 0.299 94 H C 2.114 177.469 175.328 0.044 0.000 1.097 94 H CA 1.695 57.755 56.048 0.020 0.000 1.311 94 H CB -0.140 29.614 29.762 -0.013 0.000 1.377 94 H HN 0.299 nan 8.280 nan 0.000 0.504 95 A N 0.404 123.194 122.820 -0.050 0.000 1.908 95 A HA -0.190 4.130 4.320 0.000 0.000 0.218 95 A C 2.269 179.843 177.584 -0.018 0.000 1.181 95 A CA 1.742 53.713 52.037 -0.110 0.000 0.627 95 A CB -0.322 18.639 19.000 -0.064 0.000 0.818 95 A HN 0.480 nan 8.150 nan 0.000 0.445 96 Q N -0.153 119.659 119.800 0.020 0.000 2.230 96 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 96 Q C 1.623 177.654 176.000 0.051 0.000 0.963 96 Q CA 1.005 56.832 55.803 0.039 0.000 0.866 96 Q CB -0.499 28.259 28.738 0.034 0.000 0.931 96 Q HN 0.645 nan 8.270 nan 0.000 0.452 97 N N 0.135 118.873 118.700 0.063 0.000 2.120 97 N HA -0.155 4.585 4.740 0.000 0.000 0.188 97 N C 1.607 177.157 175.510 0.066 0.000 1.024 97 N CA 0.909 54.000 53.050 0.068 0.000 0.852 97 N CB -0.428 38.138 38.487 0.131 0.000 1.003 97 N HN 0.284 nan 8.380 nan 0.000 0.424 98 Y N 1.186 121.455 120.300 -0.052 0.000 2.163 98 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 98 Y C 2.217 178.161 175.900 0.072 0.000 1.136 98 Y CA 0.978 59.093 58.100 0.025 0.000 1.147 98 Y CB -0.518 37.881 38.460 -0.102 0.000 0.987 98 Y HN -0.015 nan 8.280 nan 0.000 0.509 99 L N 1.185 122.559 121.223 0.253 0.000 2.012 99 L HA -0.213 4.127 4.340 0.000 0.000 0.210 99 L C 2.403 179.306 176.870 0.055 0.000 1.073 99 L CA 2.294 57.234 54.840 0.168 0.000 0.748 99 L CB -1.037 41.088 42.059 0.110 0.000 0.891 99 L HN 0.274 nan 8.230 nan 0.000 0.431 100 K N -1.542 118.865 120.400 0.012 0.000 2.026 100 K HA -0.162 4.158 4.320 0.000 0.000 0.208 100 K C 1.859 178.391 176.600 -0.113 0.000 1.048 100 K CA 1.971 58.236 56.287 -0.036 0.000 0.929 100 K CB -0.223 32.258 32.500 -0.031 0.000 0.713 100 K HN 0.422 nan 8.250 nan 0.000 0.439 101 T N -0.321 114.107 114.554 -0.209 0.000 2.708 101 T HA -0.127 4.223 4.350 0.000 0.000 0.266 101 T C 1.081 175.449 174.700 -0.553 0.000 1.037 101 T CA 1.497 63.321 62.100 -0.459 0.000 1.146 101 T CB -0.217 68.202 68.868 -0.749 0.000 0.865 101 T HN 0.307 nan 8.240 nan 0.000 0.435 102 Y N 0.220 120.363 120.300 -0.263 0.000 2.445 102 Y HA 0.406 4.956 4.550 0.000 0.000 0.247 102 Y C 1.202 177.039 175.900 -0.104 0.000 1.129 102 Y CA -0.941 57.017 58.100 -0.236 0.000 1.251 102 Y CB -0.035 38.156 38.460 -0.448 0.000 1.176 102 Y HN 0.089 nan 8.280 nan 0.000 0.522 103 N N 1.711 120.448 118.700 0.060 0.000 2.725 103 N HA -0.217 4.523 4.740 0.000 0.000 0.249 103 N C -0.893 174.675 175.510 0.097 0.000 1.103 103 N CA 1.132 54.221 53.050 0.064 0.000 0.707 103 N CB -0.790 37.717 38.487 0.033 0.000 1.043 103 N HN 0.562 nan 8.380 nan 0.000 0.553 104 E N -0.120 120.176 120.200 0.159 0.000 2.356 104 E HA 0.233 4.583 4.350 0.000 0.000 0.275 104 E C -1.222 175.516 176.600 0.230 0.000 0.904 104 E CA -0.823 55.678 56.400 0.169 0.000 0.757 104 E CB 1.340 31.140 29.700 0.166 0.000 1.232 104 E HN 0.043 nan 8.360 nan 0.000 0.442 105 D N 1.713 122.187 120.400 0.124 0.000 2.423 105 D HA 0.062 4.702 4.640 0.000 0.000 0.238 105 D C 0.040 176.303 176.300 -0.062 0.000 1.142 105 D CA 0.236 54.272 54.000 0.059 0.000 0.884 105 D CB 0.867 41.685 40.800 0.030 0.000 1.199 105 D HN 0.365 nan 8.370 nan 0.000 0.438 106 I N 2.667 123.089 120.570 -0.247 0.000 2.598 106 I HA 0.057 4.227 4.170 0.000 0.000 0.284 106 I C -2.133 173.693 176.117 -0.485 0.000 1.140 106 I CA -1.489 59.359 61.300 -0.752 0.000 1.420 106 I CB 0.765 38.313 38.000 -0.754 0.000 1.387 106 I HN 0.029 nan 8.210 nan 0.000 0.553 107 P HA -0.018 nan 4.420 nan 0.000 0.268 107 P C 0.863 178.006 177.300 -0.262 0.000 1.205 107 P CA -0.288 62.648 63.100 -0.273 0.000 0.771 107 P CB 0.779 32.348 31.700 -0.218 0.000 0.858 108 V N 2.841 122.656 119.914 -0.166 0.000 2.252 108 V HA -0.283 3.837 4.120 0.000 0.000 0.249 108 V C 2.163 178.017 176.094 -0.400 0.000 1.056 108 V CA 2.202 64.386 62.300 -0.194 0.000 1.022 108 V CB -1.085 30.729 31.823 -0.014 0.000 0.641 108 V HN 0.716 nan 8.190 nan 0.000 0.445 109 E N -0.157 119.822 120.200 -0.367 0.000 2.153 109 E HA -0.213 4.137 4.350 0.000 0.000 0.194 109 E C 2.150 178.476 176.600 -0.456 0.000 0.988 109 E CA 1.376 57.441 56.400 -0.557 0.000 0.811 109 E CB -0.128 29.439 29.700 -0.222 0.000 0.746 109 E HN 0.663 nan 8.360 nan 0.000 0.466 110 I N 0.826 121.210 120.570 -0.309 0.000 2.252 110 I HA -0.251 3.919 4.170 0.000 0.000 0.245 110 I C 2.602 178.588 176.117 -0.218 0.000 1.102 110 I CA 0.627 61.793 61.300 -0.224 0.000 1.385 110 I CB -0.220 37.653 38.000 -0.213 0.000 1.064 110 I HN 0.250 nan 8.210 nan 0.000 0.414 111 L N 0.415 121.462 121.223 -0.292 0.000 2.027 111 L HA -0.178 4.162 4.340 0.000 0.000 0.206 111 L C 2.563 179.200 176.870 -0.389 0.000 1.074 111 L CA 1.308 56.018 54.840 -0.216 0.000 0.745 111 L CB -0.086 41.831 42.059 -0.238 0.000 0.898 111 L HN -0.041 nan 8.230 nan 0.000 0.433 112 V N 0.238 119.726 119.914 -0.710 0.000 2.287 112 V HA -0.322 3.798 4.120 0.000 0.000 0.248 112 V C 2.751 178.292 176.094 -0.922 0.000 1.053 112 V CA 2.273 63.915 62.300 -1.096 0.000 1.027 112 V CB -0.827 30.081 31.823 -1.525 0.000 0.646 112 V HN 0.523 nan 8.190 nan 0.000 0.447 113 R N -0.031 119.945 120.500 -0.874 0.000 2.091 113 R HA -0.235 4.105 4.340 0.000 0.000 0.238 113 R C 2.475 178.579 176.300 -0.327 0.000 1.136 113 R CA 2.031 57.729 56.100 -0.670 0.000 0.959 113 R CB -0.243 29.843 30.300 -0.357 0.000 0.856 113 R HN 0.335 nan 8.270 nan 0.000 0.437 114 R N 0.911 121.258 120.500 -0.255 0.000 2.083 114 R HA -0.066 4.274 4.340 0.000 0.000 0.237 114 R C 2.288 178.481 176.300 -0.179 0.000 1.137 114 R CA 1.510 57.487 56.100 -0.205 0.000 0.951 114 R CB -0.898 29.227 30.300 -0.292 0.000 0.851 114 R HN 0.315 nan 8.270 nan 0.000 0.434 115 L N -0.158 120.951 121.223 -0.191 0.000 2.012 115 L HA -0.222 4.118 4.340 0.000 0.000 0.210 115 L C 2.158 178.985 176.870 -0.072 0.000 1.073 115 L CA 1.948 56.710 54.840 -0.130 0.000 0.748 115 L CB -0.367 41.633 42.059 -0.098 0.000 0.891 115 L HN 0.295 nan 8.230 nan 0.000 0.431 116 S N -0.473 115.174 115.700 -0.087 0.000 2.382 116 S HA -0.192 4.278 4.470 0.000 0.000 0.228 116 S C 1.448 176.074 174.600 0.042 0.000 1.027 116 S CA 1.353 59.564 58.200 0.019 0.000 0.991 116 S CB -0.315 62.909 63.200 0.040 0.000 0.823 116 S HN 0.466 nan 8.310 nan 0.000 0.469 117 D N 1.354 121.756 120.400 0.003 0.000 2.178 117 D HA -0.012 4.628 4.640 0.000 0.000 0.201 117 D C 1.748 178.089 176.300 0.069 0.000 0.980 117 D CA 0.707 54.731 54.000 0.040 0.000 0.842 117 D CB -0.286 40.522 40.800 0.013 0.000 0.948 117 D HN 0.374 nan 8.370 nan 0.000 0.472 118 I N 0.629 121.225 120.570 0.043 0.000 2.252 118 I HA -0.225 3.945 4.170 0.000 0.000 0.245 118 I C 2.238 178.468 176.117 0.188 0.000 1.102 118 I CA 1.002 62.364 61.300 0.104 0.000 1.385 118 I CB -0.020 37.982 38.000 0.004 0.000 1.064 118 I HN -0.084 nan 8.210 nan 0.000 0.414 119 K N 0.176 120.635 120.400 0.098 0.000 2.057 119 K HA -0.221 4.099 4.320 0.000 0.000 0.207 119 K C 2.219 178.935 176.600 0.193 0.000 1.049 119 K CA 1.060 57.444 56.287 0.162 0.000 0.931 119 K CB -0.206 32.358 32.500 0.108 0.000 0.714 119 K HN 0.226 nan 8.250 nan 0.000 0.440 120 Q N 0.720 120.599 119.800 0.133 0.000 2.096 120 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 120 Q C 2.051 178.077 176.000 0.044 0.000 0.982 120 Q CA 2.044 57.900 55.803 0.089 0.000 0.850 120 Q CB -0.383 28.405 28.738 0.084 0.000 0.901 120 Q HN 0.405 nan 8.270 nan 0.000 0.422 121 G N -0.386 108.461 108.800 0.077 0.000 2.446 121 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 121 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 121 G C 1.015 175.724 174.900 -0.319 0.000 1.168 121 G CA 0.870 45.904 45.100 -0.111 0.000 0.771 121 G HN 0.408 nan 8.290 nan 0.000 0.551 122 Y N 1.084 121.304 120.300 -0.134 0.000 2.569 122 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 122 Y C 3.015 178.818 175.900 -0.161 0.000 1.144 122 Y CA 1.304 59.329 58.100 -0.125 0.000 1.321 122 Y CB -0.217 38.237 38.460 -0.010 0.000 0.982 122 Y HN 0.145 nan 8.280 nan 0.000 0.558 123 T N -1.557 112.970 114.554 -0.045 0.000 3.044 123 T HA -0.072 4.278 4.350 0.000 0.000 0.255 123 T C 1.739 176.330 174.700 -0.181 0.000 1.073 123 T CA 0.884 62.931 62.100 -0.089 0.000 1.125 123 T CB 0.171 69.014 68.868 -0.041 0.000 0.908 123 T HN 0.364 nan 8.240 nan 0.000 0.480 124 Q N -0.020 119.628 119.800 -0.253 0.000 2.316 124 Q HA 0.098 4.438 4.340 0.000 0.000 0.235 124 Q C -0.278 175.641 176.000 -0.134 0.000 0.863 124 Q CA -0.021 55.666 55.803 -0.194 0.000 0.939 124 Q CB 0.567 29.255 28.738 -0.083 0.000 1.108 124 Q HN 0.737 nan 8.270 nan 0.000 0.522 125 H N -4.895 114.130 119.070 -0.075 0.000 3.017 125 H HA 0.628 5.184 4.556 0.000 0.000 0.346 125 H C 0.382 175.631 175.328 -0.132 0.000 1.286 125 H CA -0.279 55.718 56.048 -0.085 0.000 1.120 125 H CB 1.073 30.794 29.762 -0.067 0.000 1.860 125 H HN 0.027 nan 8.280 nan 0.000 0.542 126 G N -0.644 108.193 108.800 0.061 0.000 2.279 126 G HA2 0.015 3.975 3.960 0.000 0.000 0.223 126 G HA3 0.015 3.975 3.960 0.000 0.000 0.223 126 G C 1.303 176.155 174.900 -0.080 0.000 1.015 126 G CA 0.780 45.857 45.100 -0.038 0.000 0.621 126 G HN 2.033 nan 8.290 nan 0.000 0.506 127 G N -0.293 108.460 108.800 -0.079 0.000 2.179 127 G HA2 -0.170 3.790 3.960 0.000 0.000 0.257 127 G HA3 -0.170 3.790 3.960 0.000 0.000 0.257 127 G C 0.287 175.151 174.900 -0.060 0.000 1.010 127 G CA 0.992 46.059 45.100 -0.056 0.000 0.736 127 G HN 1.407 nan 8.290 nan 0.000 0.513 128 L N -0.415 120.752 121.223 -0.094 0.000 2.334 128 L HA 0.632 4.972 4.340 0.000 0.000 0.270 128 L C 1.304 178.166 176.870 -0.014 0.000 1.018 128 L CA -1.476 53.330 54.840 -0.057 0.000 0.811 128 L CB 1.280 43.291 42.059 -0.080 0.000 1.271 128 L HN 0.424 nan 8.230 nan 0.000 0.443 129 R N 0.821 121.314 120.500 -0.012 0.000 2.694 129 R HA 0.389 4.729 4.340 0.000 0.000 0.268 129 R C -2.598 173.680 176.300 -0.037 0.000 1.061 129 R CA -1.201 54.888 56.100 -0.019 0.000 1.133 129 R CB -0.365 29.918 30.300 -0.029 0.000 1.020 129 R HN 0.221 nan 8.270 nan 0.000 0.475 130 P HA 0.088 nan 4.420 nan 0.000 0.277 130 P C -0.972 176.213 177.300 -0.191 0.000 1.276 130 P CA -0.392 62.681 63.100 -0.044 0.000 0.788 130 P CB 0.319 32.041 31.700 0.037 0.000 1.114 131 F N -0.575 119.314 119.950 -0.103 0.000 2.420 131 F HA 0.384 4.911 4.527 0.000 0.000 0.352 131 F C 1.599 177.346 175.800 -0.089 0.000 1.108 131 F CA 0.082 58.004 58.000 -0.130 0.000 1.162 131 F CB 0.281 39.171 39.000 -0.183 0.000 1.118 131 F HN 0.231 nan 8.300 nan 0.000 0.510 132 G N 3.505 112.349 108.800 0.074 0.000 3.343 132 G HA2 0.470 4.430 3.960 0.000 0.000 0.264 132 G HA3 0.470 4.430 3.960 0.000 0.000 0.264 132 G C -0.906 173.974 174.900 -0.032 0.000 0.884 132 G CA -0.147 44.966 45.100 0.022 0.000 1.916 132 G HN 0.433 nan 8.290 nan 0.000 0.618 133 V N -0.204 119.665 119.914 -0.075 0.000 2.971 133 V HA 0.671 4.791 4.120 0.000 0.000 0.309 133 V C -0.313 175.601 176.094 -0.299 0.000 1.130 133 V CA -0.855 61.292 62.300 -0.256 0.000 0.964 133 V CB 2.279 33.843 31.823 -0.432 0.000 1.029 133 V HN 0.293 nan 8.190 nan 0.000 0.427 134 S N 2.241 117.714 115.700 -0.378 0.000 2.538 134 S HA 0.854 5.324 4.470 0.000 0.000 0.288 134 S C -1.361 172.998 174.600 -0.400 0.000 1.108 134 S CA -0.303 57.746 58.200 -0.252 0.000 0.971 134 S CB 1.216 64.344 63.200 -0.119 0.000 1.041 134 S HN 0.448 nan 8.310 nan 0.000 0.483 135 F N 1.940 121.822 119.950 -0.113 0.000 2.538 135 F HA 0.637 5.165 4.527 0.000 0.000 0.325 135 F C -0.011 175.647 175.800 -0.236 0.000 1.066 135 F CA -0.928 56.896 58.000 -0.293 0.000 0.946 135 F CB 1.205 39.780 39.000 -0.707 0.000 1.199 135 F HN 0.329 nan 8.300 nan 0.000 0.473 136 I N 2.908 123.476 120.570 -0.003 0.000 2.418 136 I HA 0.295 4.465 4.170 0.000 0.000 0.287 136 I C -1.392 174.730 176.117 0.009 0.000 1.008 136 I CA -0.807 60.532 61.300 0.065 0.000 1.104 136 I CB 1.377 39.395 38.000 0.030 0.000 1.264 136 I HN 0.418 nan 8.210 nan 0.000 0.438 137 Y N 4.716 125.125 120.300 0.181 0.000 2.331 137 Y HA 0.679 5.229 4.550 0.000 0.000 0.338 137 Y C 0.335 176.332 175.900 0.161 0.000 0.992 137 Y CA -0.875 57.303 58.100 0.130 0.000 1.121 137 Y CB 1.773 40.292 38.460 0.098 0.000 1.184 137 Y HN 0.550 nan 8.280 nan 0.000 0.469 138 A N 2.428 125.398 122.820 0.250 0.000 2.304 138 A HA 0.900 5.220 4.320 0.000 0.000 0.314 138 A C -0.030 177.682 177.584 0.213 0.000 1.187 138 A CA -0.102 52.059 52.037 0.206 0.000 0.810 138 A CB 0.590 19.661 19.000 0.119 0.000 1.183 138 A HN 0.925 nan 8.150 nan 0.000 0.487 139 G N -0.032 108.915 108.800 0.245 0.000 2.660 139 G HA2 0.549 4.509 3.960 0.000 0.000 0.290 139 G HA3 0.549 4.509 3.960 0.000 0.000 0.290 139 G C -2.009 173.035 174.900 0.240 0.000 1.432 139 G CA -0.439 44.791 45.100 0.217 0.000 0.807 139 G HN 1.061 nan 8.290 nan 0.000 0.485 140 Y N 0.872 121.192 120.300 0.035 0.000 2.512 140 Y HA 0.631 5.181 4.550 0.000 0.000 0.348 140 Y C -1.250 174.609 175.900 -0.069 0.000 0.990 140 Y CA -0.747 57.301 58.100 -0.088 0.000 1.033 140 Y CB 2.387 40.711 38.460 -0.227 0.000 1.259 140 Y HN 0.919 nan 8.280 nan 0.000 0.461 141 D N 1.651 121.510 120.400 -0.903 0.000 2.622 141 D HA 0.141 4.781 4.640 0.000 0.000 0.255 141 D C -0.370 175.467 176.300 -0.771 0.000 1.246 141 D CA -0.493 53.161 54.000 -0.576 0.000 0.795 141 D CB 0.741 41.399 40.800 -0.236 0.000 1.369 141 D HN 0.553 nan 8.370 nan 0.000 0.425 142 D N -0.233 119.952 120.400 -0.359 0.000 2.350 142 D HA -0.188 4.452 4.640 0.000 0.000 0.216 142 D C 1.292 177.451 176.300 -0.236 0.000 0.968 142 D CA 0.443 54.301 54.000 -0.236 0.000 0.894 142 D CB 0.446 41.193 40.800 -0.088 0.000 0.909 142 D HN 0.426 nan 8.370 nan 0.000 0.520 143 R N -0.708 119.632 120.500 -0.266 0.000 2.105 143 R HA -0.033 4.307 4.340 0.000 0.000 0.214 143 R C 0.895 176.944 176.300 -0.417 0.000 1.091 143 R CA 0.509 56.398 56.100 -0.353 0.000 1.007 143 R CB 0.180 30.233 30.300 -0.411 0.000 0.912 143 R HN 0.124 nan 8.270 nan 0.000 0.450 144 Y N -0.515 119.678 120.300 -0.180 0.000 2.527 144 Y HA 0.357 4.907 4.550 0.000 0.000 0.247 144 Y C 0.952 176.742 175.900 -0.184 0.000 1.138 144 Y CA 0.215 58.235 58.100 -0.134 0.000 1.228 144 Y CB 1.293 39.708 38.460 -0.074 0.000 1.252 144 Y HN 0.400 nan 8.280 nan 0.000 0.531 145 G N 0.459 109.096 108.800 -0.272 0.000 2.547 145 G HA2 -0.349 3.612 3.960 0.000 0.000 0.271 145 G HA3 -0.349 3.612 3.960 0.000 0.000 0.271 145 G C -0.611 174.109 174.900 -0.300 0.000 1.209 145 G CA -0.321 44.517 45.100 -0.438 0.000 0.959 145 G HN 0.137 nan 8.290 nan 0.000 0.563 146 Y N 2.394 122.789 120.300 0.158 0.000 2.526 146 Y HA 0.495 5.045 4.550 0.000 0.000 0.330 146 Y C 1.298 177.249 175.900 0.085 0.000 1.156 146 Y CA 0.804 59.011 58.100 0.179 0.000 1.419 146 Y CB 0.702 39.272 38.460 0.183 0.000 1.250 146 Y HN 0.594 nan 8.280 nan 0.000 0.540 147 Q N 2.019 121.956 119.800 0.228 0.000 2.456 147 Q HA 0.724 5.064 4.340 0.000 0.000 0.283 147 Q C -1.904 174.159 176.000 0.106 0.000 1.084 147 Q CA -1.258 54.593 55.803 0.080 0.000 0.801 147 Q CB 2.962 31.761 28.738 0.102 0.000 1.434 147 Q HN 0.498 nan 8.270 nan 0.000 0.419 148 L N 1.477 122.666 121.223 -0.057 0.000 2.505 148 L HA 0.554 4.894 4.340 0.000 0.000 0.266 148 L C -2.014 174.867 176.870 0.019 0.000 0.954 148 L CA -0.158 54.739 54.840 0.096 0.000 0.852 148 L CB 1.522 43.641 42.059 0.100 0.000 1.282 148 L HN 0.615 nan 8.230 nan 0.000 0.403 149 Y N 1.444 121.926 120.300 0.303 0.000 2.665 149 Y HA 0.838 5.388 4.550 0.000 0.000 0.336 149 Y C 0.069 176.284 175.900 0.526 0.000 1.085 149 Y CA -0.803 57.524 58.100 0.378 0.000 1.096 149 Y CB 2.515 41.101 38.460 0.209 0.000 1.301 149 Y HN 0.458 nan 8.280 nan 0.000 0.493 150 T N 1.004 116.014 114.554 0.760 0.000 2.982 150 T HA 0.592 4.942 4.350 0.000 0.000 0.321 150 T C -1.648 173.401 174.700 0.581 0.000 1.229 150 T CA -0.765 61.687 62.100 0.586 0.000 1.044 150 T CB 0.734 69.825 68.868 0.371 0.000 1.184 150 T HN 0.731 nan 8.240 nan 0.000 0.477 151 S N 3.026 119.036 115.700 0.518 0.000 2.548 151 S HA 0.846 5.316 4.470 0.000 0.000 0.286 151 S C -0.717 174.035 174.600 0.254 0.000 1.098 151 S CA -1.000 57.456 58.200 0.427 0.000 0.930 151 S CB 1.590 65.091 63.200 0.502 0.000 1.070 151 S HN 0.901 nan 8.310 nan 0.000 0.480 152 N N -0.044 118.770 118.700 0.189 0.000 2.577 152 N HA 0.647 5.387 4.740 0.000 0.000 0.285 152 N C -2.707 172.861 175.510 0.095 0.000 1.309 152 N CA -2.234 50.876 53.050 0.101 0.000 0.798 152 N CB 0.238 38.775 38.487 0.083 0.000 1.463 152 N HN 0.212 nan 8.380 nan 0.000 0.518 153 P HA -0.235 nan 4.420 nan 0.000 0.218 153 P C 0.905 178.259 177.300 0.089 0.000 1.147 153 P CA 1.874 65.022 63.100 0.080 0.000 0.827 153 P CB 0.004 31.738 31.700 0.058 0.000 0.778 154 S N -2.207 113.540 115.700 0.079 0.000 2.423 154 S HA 0.058 4.528 4.470 0.000 0.000 0.231 154 S C 1.774 176.429 174.600 0.093 0.000 1.014 154 S CA 1.018 59.260 58.200 0.071 0.000 0.965 154 S CB -1.251 61.987 63.200 0.064 0.000 0.785 154 S HN 0.298 nan 8.310 nan 0.000 0.495 155 G N 1.490 110.363 108.800 0.123 0.000 2.144 155 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 155 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 155 G C -0.182 174.831 174.900 0.188 0.000 0.988 155 G CA 0.021 45.209 45.100 0.147 0.000 0.659 155 G HN 0.737 nan 8.290 nan 0.000 0.522 156 N N 0.050 118.851 118.700 0.169 0.000 2.518 156 N HA 0.586 5.326 4.740 0.000 0.000 0.283 156 N C -0.165 175.497 175.510 0.253 0.000 1.119 156 N CA -0.317 52.827 53.050 0.156 0.000 0.983 156 N CB 0.677 39.217 38.487 0.089 0.000 1.139 156 N HN 0.518 nan 8.380 nan 0.000 0.465 157 Y N -0.349 120.014 120.300 0.106 0.000 2.545 157 Y HA 0.645 5.195 4.550 0.000 0.000 0.348 157 Y C -1.012 174.975 175.900 0.145 0.000 1.002 157 Y CA -0.860 57.335 58.100 0.157 0.000 1.039 157 Y CB 1.213 39.736 38.460 0.105 0.000 1.271 157 Y HN 0.441 nan 8.280 nan 0.000 0.467 158 T N -0.629 114.070 114.554 0.243 0.000 2.843 158 T HA 0.788 5.138 4.350 0.000 0.000 0.302 158 T C -0.371 174.315 174.700 -0.023 0.000 1.232 158 T CA -0.541 61.541 62.100 -0.029 0.000 1.009 158 T CB 1.376 70.160 68.868 -0.140 0.000 1.254 158 T HN 1.278 nan 8.240 nan 0.000 0.504 159 G N -0.528 107.991 108.800 -0.468 0.000 2.400 159 G HA2 0.646 4.606 3.960 0.000 0.000 0.333 159 G HA3 0.646 4.606 3.960 0.000 0.000 0.333 159 G C -1.832 172.546 174.900 -0.870 0.000 1.143 159 G CA -0.965 43.770 45.100 -0.607 0.000 0.914 159 G HN 0.666 nan 8.290 nan 0.000 0.480 160 W N -0.208 120.963 121.300 -0.214 0.000 3.062 160 W HA 0.523 5.183 4.660 -0.000 0.000 0.336 160 W C 0.795 177.206 176.519 -0.180 0.000 1.224 160 W CA -0.893 56.354 57.345 -0.164 0.000 1.159 160 W CB 2.126 31.512 29.460 -0.123 0.000 1.454 160 W HN 0.458 nan 8.180 nan 0.000 0.569 161 K N 1.008 121.436 120.400 0.047 0.000 2.284 161 K HA 0.529 4.849 4.320 0.000 0.000 0.198 161 K C 0.202 176.634 176.600 -0.280 0.000 1.048 161 K CA 0.569 56.782 56.287 -0.123 0.000 0.987 161 K CB 0.670 33.038 32.500 -0.221 0.000 0.800 161 K HN 0.325 nan 8.250 nan 0.000 0.486 162 A N 1.081 123.770 122.820 -0.220 0.000 2.555 162 A HA 0.638 4.958 4.320 0.000 0.000 0.297 162 A C -1.769 175.701 177.584 -0.191 0.000 1.060 162 A CA -0.642 51.251 52.037 -0.241 0.000 0.710 162 A CB 1.185 19.930 19.000 -0.424 0.000 1.282 162 A HN 0.070 nan 8.150 nan 0.000 0.399 163 I N 0.731 121.155 120.570 -0.243 0.000 3.149 163 I HA 0.791 4.961 4.170 0.000 0.000 0.310 163 I C -0.627 175.308 176.117 -0.304 0.000 1.343 163 I CA 0.383 61.412 61.300 -0.452 0.000 0.955 163 I CB 2.372 39.890 38.000 -0.803 0.000 1.309 163 I HN 1.334 nan 8.210 nan 0.000 0.478 164 S N 3.307 118.811 115.700 -0.327 0.000 2.579 164 S HA 0.954 5.424 4.470 0.000 0.000 0.272 164 S C -1.100 173.379 174.600 -0.202 0.000 1.141 164 S CA -0.268 57.809 58.200 -0.204 0.000 0.843 164 S CB 1.424 64.530 63.200 -0.157 0.000 1.122 164 S HN 1.500 nan 8.310 nan 0.000 0.468 165 V N -1.843 117.989 119.914 -0.137 0.000 3.159 165 V HA 1.038 5.158 4.120 0.000 0.000 0.308 165 V C 0.605 176.643 176.094 -0.092 0.000 1.190 165 V CA 0.076 62.306 62.300 -0.117 0.000 1.037 165 V CB 0.621 32.384 31.823 -0.100 0.000 1.060 165 V HN 2.470 nan 8.190 nan 0.000 0.437 166 G N 0.736 109.484 108.800 -0.087 0.000 2.466 166 G HA2 0.384 4.344 3.960 0.000 0.000 0.218 166 G HA3 0.384 4.344 3.960 0.000 0.000 0.218 166 G C 0.238 175.096 174.900 -0.070 0.000 1.237 166 G CA -0.121 44.935 45.100 -0.073 0.000 0.954 166 G HN 2.421 nan 8.290 nan 0.000 0.580 167 A N -0.032 122.759 122.820 -0.048 0.000 2.445 167 A HA 0.524 4.844 4.320 0.000 0.000 0.242 167 A C 1.177 178.739 177.584 -0.037 0.000 1.075 167 A CA 1.117 53.134 52.037 -0.035 0.000 0.777 167 A CB -0.246 18.753 19.000 -0.002 0.000 1.013 167 A HN 2.020 nan 8.150 nan 0.000 0.493 168 N N 0.631 119.312 118.700 -0.032 0.000 2.727 168 N HA -0.193 4.547 4.740 0.000 0.000 0.249 168 N C 1.009 176.492 175.510 -0.046 0.000 1.048 168 N CA 1.384 54.416 53.050 -0.030 0.000 0.714 168 N CB -2.055 36.420 38.487 -0.020 0.000 0.959 168 N HN 0.995 nan 8.380 nan 0.000 0.544 169 T N -4.129 110.389 114.554 -0.060 0.000 2.674 169 T HA -0.149 4.201 4.350 0.000 0.000 0.265 169 T C 1.859 176.515 174.700 -0.073 0.000 1.039 169 T CA 1.586 63.636 62.100 -0.082 0.000 1.150 169 T CB -0.347 68.460 68.868 -0.102 0.000 0.864 169 T HN 0.276 nan 8.240 nan 0.000 0.427 170 S N 1.642 117.310 115.700 -0.053 0.000 2.372 170 S HA -0.157 4.313 4.470 0.000 0.000 0.227 170 S C 2.445 177.026 174.600 -0.032 0.000 1.044 170 S CA 1.683 59.860 58.200 -0.038 0.000 1.050 170 S CB -1.035 62.151 63.200 -0.023 0.000 0.901 170 S HN 0.733 nan 8.310 nan 0.000 0.447 171 A N 1.174 123.977 122.820 -0.028 0.000 1.877 171 A HA 0.160 4.480 4.320 0.000 0.000 0.216 171 A C 2.463 180.031 177.584 -0.026 0.000 1.186 171 A CA 2.000 54.025 52.037 -0.021 0.000 0.620 171 A CB -1.406 17.584 19.000 -0.016 0.000 0.822 171 A HN 0.751 nan 8.150 nan 0.000 0.443 172 A N -1.365 121.432 122.820 -0.039 0.000 1.933 172 A HA -0.176 4.144 4.320 0.000 0.000 0.218 172 A C 2.143 179.694 177.584 -0.055 0.000 1.175 172 A CA 2.075 54.086 52.037 -0.045 0.000 0.628 172 A CB -0.484 18.481 19.000 -0.058 0.000 0.814 172 A HN 0.504 nan 8.150 nan 0.000 0.444 173 Q N -0.592 119.163 119.800 -0.074 0.000 2.119 173 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 173 Q C 2.095 178.072 176.000 -0.038 0.000 0.972 173 Q CA 2.226 57.978 55.803 -0.084 0.000 0.847 173 Q CB -0.742 27.931 28.738 -0.109 0.000 0.903 173 Q HN 0.600 nan 8.270 nan 0.000 0.433 174 T N 0.481 115.021 114.554 -0.023 0.000 2.746 174 T HA -0.097 4.253 4.350 0.000 0.000 0.267 174 T C 1.595 176.298 174.700 0.006 0.000 1.039 174 T CA 1.227 63.325 62.100 -0.003 0.000 1.142 174 T CB -0.188 68.679 68.868 -0.002 0.000 0.866 174 T HN 0.226 nan 8.240 nan 0.000 0.444 175 L N 0.199 121.423 121.223 0.001 0.000 2.093 175 L HA 0.020 4.360 4.340 0.000 0.000 0.208 175 L C 2.414 179.301 176.870 0.027 0.000 1.085 175 L CA 0.882 55.730 54.840 0.013 0.000 0.755 175 L CB -0.548 41.515 42.059 0.007 0.000 0.904 175 L HN 0.255 nan 8.230 nan 0.000 0.435 176 L N -0.549 120.683 121.223 0.016 0.000 2.005 176 L HA -0.225 4.115 4.340 0.000 0.000 0.207 176 L C 2.653 179.567 176.870 0.073 0.000 1.072 176 L CA 1.293 56.153 54.840 0.033 0.000 0.744 176 L CB -0.498 41.542 42.059 -0.032 0.000 0.895 176 L HN 0.326 nan 8.230 nan 0.000 0.433 177 Q N -0.270 119.556 119.800 0.044 0.000 2.368 177 Q HA -0.242 4.098 4.340 0.000 0.000 0.210 177 Q C 2.165 178.217 176.000 0.086 0.000 0.982 177 Q CA 1.305 57.150 55.803 0.070 0.000 0.884 177 Q CB 0.087 28.853 28.738 0.047 0.000 0.933 177 Q HN 0.484 nan 8.270 nan 0.000 0.460 178 M N -0.312 119.329 119.600 0.069 0.000 2.171 178 M HA -0.105 4.375 4.480 0.000 0.000 0.260 178 M C 0.501 176.842 176.300 0.068 0.000 1.087 178 M CA 1.545 56.880 55.300 0.058 0.000 1.154 178 M CB 0.315 32.938 32.600 0.039 0.000 1.331 178 M HN 0.047 nan 8.290 nan 0.000 0.431 179 D N -0.658 119.788 120.400 0.076 0.000 2.340 179 D HA 0.007 4.647 4.640 0.000 0.000 0.220 179 D C -0.394 175.959 176.300 0.088 0.000 1.039 179 D CA 0.306 54.346 54.000 0.067 0.000 0.866 179 D CB -0.215 40.617 40.800 0.053 0.000 0.913 179 D HN 0.297 nan 8.370 nan 0.000 0.523 180 Y N 2.438 122.746 120.300 0.015 0.000 2.335 180 Y HA 0.169 4.719 4.550 0.000 0.000 0.331 180 Y C 0.119 176.030 175.900 0.019 0.000 1.094 180 Y CA -0.540 57.570 58.100 0.018 0.000 1.253 180 Y CB 0.438 38.912 38.460 0.023 0.000 1.203 180 Y HN -0.230 nan 8.280 nan 0.000 0.508 181 K N 4.269 124.273 120.400 -0.661 0.000 2.471 181 K HA 0.302 4.622 4.320 0.000 0.000 0.252 181 K C -0.257 175.971 176.600 -0.621 0.000 0.938 181 K CA -0.853 55.172 56.287 -0.436 0.000 0.796 181 K CB 1.903 34.271 32.500 -0.221 0.000 1.161 181 K HN 0.525 nan 8.250 nan 0.000 0.425 182 D N 2.304 122.533 120.400 -0.285 0.000 2.254 182 D HA -0.232 4.409 4.640 0.000 0.000 0.201 182 D C 0.538 176.774 176.300 -0.107 0.000 0.998 182 D CA 2.225 56.158 54.000 -0.110 0.000 0.885 182 D CB 0.039 40.849 40.800 0.016 0.000 0.915 182 D HN 0.845 nan 8.370 nan 0.000 0.460 183 D N -1.198 119.124 120.400 -0.130 0.000 2.358 183 D HA 0.055 4.695 4.640 0.000 0.000 0.224 183 D C 0.738 176.979 176.300 -0.097 0.000 1.123 183 D CA -0.248 53.706 54.000 -0.078 0.000 0.833 183 D CB -0.112 40.658 40.800 -0.049 0.000 0.946 183 D HN 0.025 nan 8.370 nan 0.000 0.505 184 M N 0.682 120.176 119.600 -0.177 0.000 2.247 184 M HA 0.005 4.485 4.480 0.000 0.000 0.318 184 M C 0.626 176.888 176.300 -0.064 0.000 1.054 184 M CA 0.501 55.714 55.300 -0.145 0.000 1.117 184 M CB 0.640 33.110 32.600 -0.216 0.000 1.515 184 M HN -0.012 nan 8.290 nan 0.000 0.442 185 K N 1.411 121.787 120.400 -0.041 0.000 2.156 185 K HA 0.300 4.620 4.320 0.000 0.000 0.250 185 K C 0.374 176.968 176.600 -0.010 0.000 0.955 185 K CA -0.407 55.869 56.287 -0.019 0.000 0.855 185 K CB 1.773 34.268 32.500 -0.008 0.000 1.101 185 K HN 0.536 nan 8.250 nan 0.000 0.434 186 V N 2.553 122.460 119.914 -0.012 0.000 2.287 186 V HA -0.288 3.832 4.120 0.000 0.000 0.248 186 V C 1.327 177.446 176.094 0.042 0.000 1.053 186 V CA 2.332 64.632 62.300 0.001 0.000 1.027 186 V CB -0.461 31.356 31.823 -0.010 0.000 0.646 186 V HN 0.762 nan 8.190 nan 0.000 0.447 187 D N -0.020 120.409 120.400 0.048 0.000 2.158 187 D HA -0.177 4.463 4.640 0.000 0.000 0.197 187 D C 1.826 178.157 176.300 0.053 0.000 0.995 187 D CA 1.502 55.540 54.000 0.063 0.000 0.846 187 D CB -0.309 40.521 40.800 0.049 0.000 0.941 187 D HN 0.491 nan 8.370 nan 0.000 0.456 188 D N -0.291 120.128 120.400 0.032 0.000 2.162 188 D HA 0.001 4.641 4.640 0.000 0.000 0.203 188 D C 2.021 178.346 176.300 0.042 0.000 0.967 188 D CA 1.073 55.087 54.000 0.024 0.000 0.840 188 D CB -0.390 40.408 40.800 -0.003 0.000 0.972 188 D HN 0.177 nan 8.370 nan 0.000 0.482 189 A N 0.885 123.735 122.820 0.050 0.000 1.933 189 A HA -0.116 4.204 4.320 0.000 0.000 0.218 189 A C 2.327 179.971 177.584 0.099 0.000 1.175 189 A CA 0.736 52.819 52.037 0.076 0.000 0.628 189 A CB -0.696 18.342 19.000 0.064 0.000 0.814 189 A HN 0.159 nan 8.150 nan 0.000 0.444 190 I N -0.524 120.121 120.570 0.124 0.000 2.118 190 I HA -0.318 3.852 4.170 0.000 0.000 0.241 190 I C 2.635 178.850 176.117 0.164 0.000 1.070 190 I CA 2.026 63.467 61.300 0.235 0.000 1.327 190 I CB -0.424 37.717 38.000 0.234 0.000 1.034 190 I HN 0.551 nan 8.210 nan 0.000 0.405 191 E N 1.293 121.544 120.200 0.085 0.000 2.049 191 E HA -0.277 4.073 4.350 0.000 0.000 0.198 191 E C 2.407 179.037 176.600 0.051 0.000 1.007 191 E CA 1.516 57.942 56.400 0.043 0.000 0.809 191 E CB -0.121 29.597 29.700 0.030 0.000 0.749 191 E HN 0.461 nan 8.360 nan 0.000 0.450 192 L N 0.290 121.552 121.223 0.064 0.000 2.012 192 L HA -0.212 4.128 4.340 0.000 0.000 0.210 192 L C 2.583 179.494 176.870 0.069 0.000 1.073 192 L CA 1.552 56.431 54.840 0.066 0.000 0.748 192 L CB -0.526 41.586 42.059 0.088 0.000 0.891 192 L HN 0.255 nan 8.230 nan 0.000 0.431 193 A N 0.039 122.916 122.820 0.094 0.000 1.865 193 A HA -0.245 4.075 4.320 0.000 0.000 0.217 193 A C 2.147 179.792 177.584 0.100 0.000 1.191 193 A CA 1.834 53.930 52.037 0.098 0.000 0.623 193 A CB -0.853 18.227 19.000 0.132 0.000 0.826 193 A HN 0.490 nan 8.150 nan 0.000 0.444 194 L N -0.910 120.375 121.223 0.104 0.000 2.046 194 L HA -0.196 4.144 4.340 0.000 0.000 0.208 194 L C 2.642 179.517 176.870 0.008 0.000 1.077 194 L CA 1.341 56.195 54.840 0.024 0.000 0.747 194 L CB -0.471 41.544 42.059 -0.073 0.000 0.896 194 L HN 0.265 nan 8.230 nan 0.000 0.432 195 K N -0.164 120.245 120.400 0.015 0.000 2.009 195 K HA -0.128 4.192 4.320 0.000 0.000 0.210 195 K C 2.113 178.719 176.600 0.010 0.000 1.049 195 K CA 1.927 58.220 56.287 0.009 0.000 0.929 195 K CB -0.841 31.668 32.500 0.016 0.000 0.714 195 K HN 0.309 nan 8.250 nan 0.000 0.440 196 T N 2.715 117.279 114.554 0.018 0.000 2.684 196 T HA -0.121 4.229 4.350 0.000 0.000 0.267 196 T C 2.105 176.808 174.700 0.003 0.000 1.036 196 T CA 1.203 63.309 62.100 0.010 0.000 1.148 196 T CB -0.298 68.576 68.868 0.010 0.000 0.863 196 T HN 0.105 nan 8.240 nan 0.000 0.436 197 L N 0.654 121.882 121.223 0.009 0.000 2.046 197 L HA -0.120 4.220 4.340 0.000 0.000 0.208 197 L C 2.935 179.803 176.870 -0.002 0.000 1.077 197 L CA 1.051 55.893 54.840 0.003 0.000 0.747 197 L CB -0.678 41.389 42.059 0.014 0.000 0.896 197 L HN 0.258 nan 8.230 nan 0.000 0.432 198 S N -0.316 115.382 115.700 -0.003 0.000 2.387 198 S HA -0.195 4.275 4.470 0.000 0.000 0.230 198 S C 1.836 176.433 174.600 -0.005 0.000 1.035 198 S CA 1.480 59.676 58.200 -0.007 0.000 1.014 198 S CB -0.040 63.155 63.200 -0.009 0.000 0.836 198 S HN 0.359 nan 8.310 nan 0.000 0.466 199 K N -0.028 120.371 120.400 -0.003 0.000 2.426 199 K HA 0.059 4.379 4.320 0.000 0.000 0.193 199 K C 1.677 178.274 176.600 -0.004 0.000 1.028 199 K CA 1.181 57.467 56.287 -0.003 0.000 1.047 199 K CB 0.182 32.681 32.500 -0.001 0.000 0.821 199 K HN 0.533 nan 8.250 nan 0.000 0.513 200 T N -2.892 111.658 114.554 -0.006 0.000 2.985 200 T HA 0.055 4.405 4.350 0.000 0.000 0.254 200 T C 0.816 175.511 174.700 -0.008 0.000 1.021 200 T CA -0.366 61.730 62.100 -0.008 0.000 0.957 200 T CB 0.017 68.878 68.868 -0.013 0.000 1.047 200 T HN -0.183 nan 8.240 nan 0.000 0.511 201 T N 3.117 117.666 114.554 -0.007 0.000 2.939 201 T HA 0.016 4.366 4.350 0.000 0.000 0.319 201 T C 0.506 175.202 174.700 -0.007 0.000 1.082 201 T CA 0.187 62.282 62.100 -0.008 0.000 1.133 201 T CB 0.515 69.377 68.868 -0.010 0.000 1.019 201 T HN 0.226 nan 8.240 nan 0.000 0.548 202 D N 0.789 121.185 120.400 -0.006 0.000 2.350 202 D HA 0.089 4.729 4.640 0.000 0.000 0.213 202 D C 0.454 176.749 176.300 -0.008 0.000 1.031 202 D CA 0.303 54.301 54.000 -0.004 0.000 0.861 202 D CB 0.515 41.315 40.800 0.000 0.000 0.926 202 D HN 0.355 nan 8.370 nan 0.000 0.520 203 S N -0.642 115.051 115.700 -0.011 0.000 2.690 203 S HA 0.231 4.701 4.470 0.000 0.000 0.291 203 S C 1.352 175.943 174.600 -0.014 0.000 1.138 203 S CA -0.711 57.481 58.200 -0.015 0.000 1.013 203 S CB 2.292 65.480 63.200 -0.019 0.000 1.053 203 S HN -0.010 nan 8.310 nan 0.000 0.539 204 S N 1.497 117.188 115.700 -0.015 0.000 2.470 204 S HA -0.137 4.333 4.470 0.000 0.000 0.255 204 S C 0.752 175.345 174.600 -0.012 0.000 1.058 204 S CA 1.490 59.682 58.200 -0.013 0.000 1.310 204 S CB -0.422 62.770 63.200 -0.014 0.000 1.222 204 S HN 1.004 nan 8.310 nan 0.000 0.431 205 A N -0.040 122.772 122.820 -0.014 0.000 2.454 205 A HA 0.701 5.021 4.320 0.000 0.000 0.302 205 A C -1.112 176.463 177.584 -0.016 0.000 1.079 205 A CA -0.678 51.352 52.037 -0.012 0.000 0.731 205 A CB 0.984 19.980 19.000 -0.007 0.000 1.299 205 A HN 0.313 nan 8.150 nan 0.000 0.413 206 L N 2.457 123.672 121.223 -0.014 0.000 2.407 206 L HA 0.456 4.796 4.340 0.000 0.000 0.282 206 L C 0.503 177.367 176.870 -0.011 0.000 1.110 206 L CA 0.788 55.617 54.840 -0.018 0.000 0.863 206 L CB 0.050 42.098 42.059 -0.018 0.000 1.207 206 L HN 0.795 nan 8.230 nan 0.000 0.454 207 T N 0.834 115.374 114.554 -0.023 0.000 2.940 207 T HA 0.280 4.630 4.350 0.000 0.000 0.288 207 T C 1.008 175.697 174.700 -0.019 0.000 1.033 207 T CA -0.088 62.007 62.100 -0.007 0.000 1.033 207 T CB 0.811 69.641 68.868 -0.063 0.000 1.079 207 T HN 0.521 nan 8.240 nan 0.000 0.496 208 Y N 1.462 121.742 120.300 -0.032 0.000 2.151 208 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 208 Y C 1.889 177.781 175.900 -0.014 0.000 1.166 208 Y CA 1.838 59.920 58.100 -0.030 0.000 1.163 208 Y CB -1.091 37.356 38.460 -0.021 0.000 0.974 208 Y HN 0.674 nan 8.280 nan 0.000 0.511 209 D N 0.722 120.606 120.400 -0.858 0.000 2.384 209 D HA -0.181 4.459 4.640 0.000 0.000 0.222 209 D C 1.213 177.372 176.300 -0.235 0.000 0.976 209 D CA 0.913 54.563 54.000 -0.582 0.000 0.915 209 D CB -0.468 39.912 40.800 -0.700 0.000 0.896 209 D HN 0.544 nan 8.370 nan 0.000 0.523 210 R N -0.448 119.952 120.500 -0.167 0.000 2.468 210 R HA 0.408 4.748 4.340 0.000 0.000 0.280 210 R C 0.053 176.329 176.300 -0.040 0.000 0.963 210 R CA -0.173 55.875 56.100 -0.088 0.000 1.083 210 R CB 0.761 31.014 30.300 -0.078 0.000 1.200 210 R HN 0.134 nan 8.270 nan 0.000 0.541 211 L N -0.128 121.084 121.223 -0.017 0.000 2.309 211 L HA 0.488 4.828 4.340 0.000 0.000 0.261 211 L C -0.584 176.317 176.870 0.050 0.000 1.021 211 L CA -0.869 53.984 54.840 0.022 0.000 0.823 211 L CB 2.601 44.673 42.059 0.022 0.000 1.366 211 L HN -0.030 nan 8.230 nan 0.000 0.423 212 E N 0.822 121.066 120.200 0.074 0.000 2.292 212 E HA 0.519 4.869 4.350 0.000 0.000 0.272 212 E C -1.881 174.810 176.600 0.151 0.000 0.881 212 E CA -0.524 55.923 56.400 0.080 0.000 0.754 212 E CB 3.158 32.864 29.700 0.011 0.000 1.201 212 E HN 0.218 nan 8.360 nan 0.000 0.425 213 F N 1.466 121.356 119.950 -0.101 0.000 2.591 213 F HA 0.700 5.227 4.527 0.000 0.000 0.309 213 F C -1.351 174.335 175.800 -0.190 0.000 1.098 213 F CA -0.376 57.470 58.000 -0.256 0.000 0.937 213 F CB 1.897 40.575 39.000 -0.536 0.000 1.250 213 F HN 0.544 nan 8.300 nan 0.000 0.447 214 A N 2.058 124.576 122.820 -0.504 0.000 2.549 214 A HA 0.816 5.136 4.320 0.000 0.000 0.297 214 A C -1.148 176.278 177.584 -0.262 0.000 1.061 214 A CA -0.331 51.608 52.037 -0.163 0.000 0.690 214 A CB 1.649 20.597 19.000 -0.087 0.000 1.287 214 A HN 0.884 nan 8.150 nan 0.000 0.402 215 T N -1.029 113.527 114.554 0.003 0.000 2.909 215 T HA 0.747 5.097 4.350 0.000 0.000 0.299 215 T C -0.822 173.880 174.700 0.002 0.000 1.073 215 T CA -0.439 61.654 62.100 -0.011 0.000 0.999 215 T CB 1.115 70.055 68.868 0.120 0.000 1.098 215 T HN 0.554 nan 8.240 nan 0.000 0.477 216 I N 2.414 122.990 120.570 0.011 0.000 2.420 216 I HA 0.467 4.637 4.170 0.000 0.000 0.282 216 I C 0.179 176.357 176.117 0.102 0.000 1.019 216 I CA -0.826 60.516 61.300 0.071 0.000 1.130 216 I CB 1.235 39.329 38.000 0.157 0.000 1.262 216 I HN 0.416 nan 8.210 nan 0.000 0.454 217 R N 4.383 124.952 120.500 0.114 0.000 2.803 217 R HA 0.450 4.790 4.340 0.000 0.000 0.276 217 R C -0.522 175.880 176.300 0.170 0.000 0.978 217 R CA -1.057 55.117 56.100 0.123 0.000 0.939 217 R CB 2.882 33.245 30.300 0.105 0.000 1.179 217 R HN 0.411 nan 8.270 nan 0.000 0.472 218 K N 1.040 121.546 120.400 0.177 0.000 2.459 218 K HA 0.206 4.526 4.320 0.000 0.000 0.218 218 K C -0.140 176.502 176.600 0.070 0.000 1.067 218 K CA -0.212 56.125 56.287 0.083 0.000 1.045 218 K CB 0.615 33.144 32.500 0.047 0.000 1.623 218 K HN 0.840 nan 8.250 nan 0.000 0.509 219 G N 1.655 110.497 108.800 0.069 0.000 2.195 219 G HA2 0.003 3.963 3.960 0.000 0.000 0.264 219 G HA3 0.003 3.963 3.960 0.000 0.000 0.264 219 G C 1.073 175.987 174.900 0.023 0.000 1.148 219 G CA 0.287 45.414 45.100 0.045 0.000 1.023 219 G HN 0.723 nan 8.290 nan 0.000 0.429 220 A N 2.896 125.732 122.820 0.027 0.000 2.148 220 A HA -0.163 4.157 4.320 0.000 0.000 0.222 220 A C 1.724 179.313 177.584 0.007 0.000 1.161 220 A CA 1.240 53.289 52.037 0.020 0.000 0.662 220 A CB -0.113 18.902 19.000 0.024 0.000 0.799 220 A HN 0.694 nan 8.150 nan 0.000 0.466 221 N N -0.597 118.103 118.700 -0.001 0.000 3.271 221 N HA 0.301 5.041 4.740 0.000 0.000 0.303 221 N C -0.669 174.828 175.510 -0.021 0.000 1.415 221 N CA 0.205 53.249 53.050 -0.011 0.000 1.159 221 N CB 0.166 38.645 38.487 -0.015 0.000 1.432 221 N HN 0.536 nan 8.380 nan 0.000 0.521 222 D N -1.174 119.216 120.400 -0.017 0.000 5.224 222 D HA 0.236 4.876 4.640 0.000 0.000 0.369 222 D C 0.526 176.818 176.300 -0.014 0.000 1.833 222 D CA 0.426 54.412 54.000 -0.023 0.000 1.037 222 D CB -0.379 40.399 40.800 -0.037 0.000 1.515 222 D HN 0.209 nan 8.370 nan 0.000 0.686 223 G N -0.328 108.461 108.800 -0.018 0.000 4.212 223 G HA2 0.064 4.024 3.960 0.000 0.000 0.199 223 G HA3 0.064 4.024 3.960 0.000 0.000 0.199 223 G C -0.503 174.375 174.900 -0.036 0.000 0.986 223 G CA -0.039 45.050 45.100 -0.018 0.000 0.985 223 G HN 0.385 nan 8.290 nan 0.000 0.378 224 E N 1.258 121.444 120.200 -0.023 0.000 2.392 224 E HA 0.399 4.749 4.350 0.000 0.000 0.264 224 E C -0.104 176.478 176.600 -0.031 0.000 1.024 224 E CA -0.260 56.129 56.400 -0.019 0.000 0.903 224 E CB 1.225 30.932 29.700 0.012 0.000 0.963 224 E HN 0.024 nan 8.360 nan 0.000 0.432 225 V N 4.915 124.781 119.914 -0.080 0.000 2.508 225 V HA -0.047 4.073 4.120 0.000 0.000 0.281 225 V C -0.258 175.892 176.094 0.093 0.000 1.041 225 V CA -0.026 62.223 62.300 -0.085 0.000 1.016 225 V CB 0.070 31.735 31.823 -0.263 0.000 0.984 225 V HN 0.502 nan 8.190 nan 0.000 0.478 226 Y N 4.620 124.913 120.300 -0.012 0.000 2.335 226 Y HA 0.396 4.946 4.550 0.000 0.000 0.339 226 Y C 0.267 176.193 175.900 0.042 0.000 0.987 226 Y CA -0.754 57.354 58.100 0.013 0.000 1.140 226 Y CB 1.093 39.557 38.460 0.006 0.000 1.173 226 Y HN 0.646 nan 8.280 nan 0.000 0.486 227 Q N 6.023 125.614 119.800 -0.348 0.000 2.303 227 Q HA 0.269 4.609 4.340 0.000 0.000 0.257 227 Q C -0.918 174.673 176.000 -0.682 0.000 0.941 227 Q CA -0.603 55.000 55.803 -0.333 0.000 0.931 227 Q CB 1.201 29.855 28.738 -0.141 0.000 1.215 227 Q HN 0.555 nan 8.270 nan 0.000 0.437 228 K N 4.795 124.894 120.400 -0.501 0.000 2.394 228 K HA 0.374 4.694 4.320 0.000 0.000 0.260 228 K C -1.009 175.565 176.600 -0.043 0.000 0.967 228 K CA -0.472 55.567 56.287 -0.414 0.000 0.855 228 K CB 0.794 33.091 32.500 -0.339 0.000 1.101 228 K HN 0.620 nan 8.250 nan 0.000 0.433 229 I N 5.498 126.057 120.570 -0.018 0.000 2.301 229 I HA 0.144 4.314 4.170 0.000 0.000 0.292 229 I C -0.127 176.105 176.117 0.191 0.000 1.046 229 I CA -0.714 60.648 61.300 0.103 0.000 1.282 229 I CB 0.244 38.263 38.000 0.032 0.000 1.409 229 I HN 0.458 nan 8.210 nan 0.000 0.484 230 F N 6.342 126.321 119.950 0.049 0.000 2.607 230 F HA 0.077 4.604 4.527 0.000 0.000 0.374 230 F C 0.986 176.824 175.800 0.064 0.000 1.104 230 F CA 0.157 58.209 58.000 0.086 0.000 1.296 230 F CB 0.199 39.303 39.000 0.173 0.000 1.085 230 F HN 0.332 nan 8.300 nan 0.000 0.584 231 K N 5.090 125.593 120.400 0.172 0.000 2.098 231 K HA 0.234 4.554 4.320 0.000 0.000 0.261 231 K C -1.768 174.915 176.600 0.139 0.000 0.987 231 K CA -1.511 54.844 56.287 0.114 0.000 0.916 231 K CB 0.750 33.277 32.500 0.045 0.000 1.039 231 K HN 0.202 nan 8.250 nan 0.000 0.455 232 P HA -0.312 nan 4.420 nan 0.000 0.216 232 P C 1.269 178.602 177.300 0.055 0.000 1.167 232 P CA 1.571 64.769 63.100 0.165 0.000 0.933 232 P CB 0.226 32.033 31.700 0.179 0.000 0.793 233 Q N -0.119 119.669 119.800 -0.020 0.000 2.234 233 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 233 Q C 1.867 177.837 176.000 -0.050 0.000 0.980 233 Q CA 1.770 57.511 55.803 -0.102 0.000 0.869 233 Q CB -0.751 27.940 28.738 -0.079 0.000 0.912 233 Q HN 0.373 nan 8.270 nan 0.000 0.436 234 E N -0.631 119.586 120.200 0.028 0.000 2.152 234 E HA -0.086 4.264 4.350 0.000 0.000 0.192 234 E C 1.859 178.587 176.600 0.213 0.000 0.983 234 E CA 1.000 57.449 56.400 0.080 0.000 0.818 234 E CB -0.033 29.666 29.700 -0.002 0.000 0.758 234 E HN 0.459 nan 8.360 nan 0.000 0.467 235 I N 1.184 121.876 120.570 0.203 0.000 2.353 235 I HA -0.212 3.958 4.170 0.000 0.000 0.248 235 I C 2.561 178.677 176.117 -0.000 0.000 1.119 235 I CA 0.874 62.231 61.300 0.094 0.000 1.417 235 I CB -0.148 37.915 38.000 0.106 0.000 1.078 235 I HN 0.002 nan 8.210 nan 0.000 0.421 236 K N 1.074 121.447 120.400 -0.046 0.000 2.026 236 K HA -0.207 4.113 4.320 0.000 0.000 0.208 236 K C 1.677 178.226 176.600 -0.086 0.000 1.048 236 K CA 1.789 57.992 56.287 -0.140 0.000 0.929 236 K CB 0.004 32.247 32.500 -0.427 0.000 0.713 236 K HN 0.199 nan 8.250 nan 0.000 0.439 237 D N 0.876 121.239 120.400 -0.061 0.000 2.092 237 D HA -0.193 4.447 4.640 0.000 0.000 0.193 237 D C 1.872 178.163 176.300 -0.014 0.000 0.994 237 D CA 1.063 55.044 54.000 -0.032 0.000 0.828 237 D CB -0.247 40.544 40.800 -0.014 0.000 0.963 237 D HN 0.204 nan 8.370 nan 0.000 0.450 238 I N 0.399 120.975 120.570 0.010 0.000 2.614 238 I HA -0.178 3.992 4.170 0.000 0.000 0.258 238 I C 1.932 177.992 176.117 -0.095 0.000 1.189 238 I CA 0.568 61.857 61.300 -0.018 0.000 1.462 238 I CB 0.053 38.054 38.000 0.001 0.000 1.092 238 I HN -0.091 nan 8.210 nan 0.000 0.442 239 L N -0.902 120.257 121.223 -0.106 0.000 2.217 239 L HA -0.058 4.282 4.340 0.000 0.000 0.211 239 L C 2.229 179.066 176.870 -0.055 0.000 1.107 239 L CA 1.362 56.142 54.840 -0.101 0.000 0.783 239 L CB -0.334 41.681 42.059 -0.073 0.000 0.919 239 L HN 0.082 nan 8.230 nan 0.000 0.442 240 V N -0.895 118.994 119.914 -0.041 0.000 2.302 240 V HA -0.170 3.950 4.120 0.000 0.000 0.243 240 V C 2.531 178.612 176.094 -0.022 0.000 1.036 240 V CA 1.133 63.416 62.300 -0.027 0.000 1.020 240 V CB -0.587 31.220 31.823 -0.026 0.000 0.657 240 V HN 0.305 nan 8.190 nan 0.000 0.453 241 K N 1.153 121.541 120.400 -0.019 0.000 2.089 241 K HA -0.214 4.106 4.320 0.000 0.000 0.210 241 K C 2.192 178.785 176.600 -0.011 0.000 1.048 241 K CA 2.247 58.528 56.287 -0.010 0.000 0.926 241 K CB -1.429 31.072 32.500 0.001 0.000 0.714 241 K HN 0.731 nan 8.250 nan 0.000 0.448 242 T N -2.542 111.999 114.554 -0.020 0.000 2.951 242 T HA 0.097 4.447 4.350 0.000 0.000 0.268 242 T C 1.263 175.954 174.700 -0.016 0.000 1.073 242 T CA 0.962 63.050 62.100 -0.019 0.000 1.134 242 T CB -0.156 68.692 68.868 -0.033 0.000 0.884 242 T HN 0.377 nan 8.240 nan 0.000 0.479 243 G N 0.854 109.643 108.800 -0.019 0.000 2.309 243 G HA2 -0.119 3.841 3.960 0.000 0.000 0.183 243 G HA3 -0.119 3.841 3.960 0.000 0.000 0.183 243 G C 0.339 175.231 174.900 -0.014 0.000 1.063 243 G CA 0.021 45.113 45.100 -0.014 0.000 0.768 243 G HN 0.560 nan 8.290 nan 0.000 0.490 244 I N 0.050 120.609 120.570 -0.018 0.000 4.187 244 I HA 0.144 4.314 4.170 0.000 0.000 0.326 244 I C 1.412 177.524 176.117 -0.007 0.000 1.302 244 I CA 0.569 61.860 61.300 -0.014 0.000 1.196 244 I CB -0.003 37.984 38.000 -0.022 0.000 1.095 244 I HN 0.359 nan 8.210 nan 0.000 0.411 245 T N 0.000 114.550 114.554 -0.007 0.000 3.816 245 T HA 0.000 4.350 4.350 0.000 0.000 0.228 245 T CA 0.000 62.100 62.100 0.000 0.000 1.349 245 T CB 0.000 68.869 68.868 0.001 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658