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_T 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 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.364 32.600 -0.393 0.000 1.302 2 P HA 0.291 nan 4.420 nan 0.000 0.287 2 P C -0.639 176.397 177.300 -0.440 0.000 1.281 2 P CA -0.597 62.406 63.100 -0.162 0.000 0.781 2 P CB 1.170 32.776 31.700 -0.157 0.000 0.903 3 L N 5.486 126.565 121.223 -0.240 0.000 2.525 3 L HA 0.057 4.397 4.340 -0.000 0.000 0.278 3 L C -0.076 176.542 176.870 -0.420 0.000 1.218 3 L CA 0.782 55.431 54.840 -0.319 0.000 0.878 3 L CB -0.767 41.215 42.059 -0.129 0.000 1.127 3 L HN 0.469 nan 8.230 nan 0.000 0.492 4 H N 4.296 123.232 119.070 -0.222 0.000 2.928 4 H HA 0.535 5.091 4.556 -0.000 0.000 0.371 4 H C -0.267 174.955 175.328 -0.177 0.000 1.186 4 H CA -1.155 54.810 56.048 -0.139 0.000 1.134 4 H CB 1.212 30.930 29.762 -0.073 0.000 1.824 4 H HN 0.579 nan 8.280 nan 0.000 0.554 5 M N 1.927 121.547 119.600 0.034 0.000 2.516 5 M HA -0.244 4.236 4.480 -0.000 0.000 0.183 5 M C -0.136 176.129 176.300 -0.058 0.000 0.928 5 M CA 0.001 55.288 55.300 -0.021 0.000 0.573 5 M CB -1.227 31.357 32.600 -0.026 0.000 1.126 5 M HN 0.552 nan 8.290 nan 0.000 0.859 6 I N 1.258 121.802 120.570 -0.043 0.000 2.099 6 I HA -0.180 3.990 4.170 -0.000 0.000 0.239 6 I C -0.336 175.707 176.117 -0.123 0.000 1.066 6 I CA 2.071 63.325 61.300 -0.075 0.000 1.324 6 I CB -1.379 36.603 38.000 -0.030 0.000 1.037 6 I HN 0.339 nan 8.210 nan 0.000 0.401 7 P HA -0.189 nan 4.420 nan 0.000 0.218 7 P C 1.435 178.516 177.300 -0.365 0.000 1.146 7 P CA 1.429 64.387 63.100 -0.237 0.000 0.813 7 P CB -0.040 31.560 31.700 -0.166 0.000 0.778 8 Q N -0.913 118.796 119.800 -0.151 0.000 2.033 8 Q HA -0.045 4.295 4.340 -0.000 0.000 0.196 8 Q C 2.186 178.180 176.000 -0.009 0.000 0.970 8 Q CA 1.079 56.878 55.803 -0.007 0.000 0.828 8 Q CB -1.480 27.290 28.738 0.055 0.000 0.895 8 Q HN 0.051 nan 8.270 nan 0.000 0.440 9 V N 1.232 121.096 119.914 -0.083 0.000 2.594 9 V HA -0.262 3.858 4.120 -0.000 0.000 0.253 9 V C 2.144 178.164 176.094 -0.124 0.000 1.069 9 V CA 1.620 63.857 62.300 -0.106 0.000 1.082 9 V CB -1.252 30.453 31.823 -0.197 0.000 0.680 9 V HN 0.406 nan 8.190 nan 0.000 0.469 10 A N -0.847 121.853 122.820 -0.200 0.000 1.902 10 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 10 A C 2.123 179.579 177.584 -0.213 0.000 1.181 10 A CA 1.866 53.712 52.037 -0.319 0.000 0.623 10 A CB -0.770 17.959 19.000 -0.451 0.000 0.818 10 A HN 0.594 nan 8.150 nan 0.000 0.443 11 H N -0.052 118.930 119.070 -0.147 0.000 2.289 11 H HA -0.163 4.393 4.556 -0.000 0.000 0.294 11 H C 2.551 177.813 175.328 -0.111 0.000 1.095 11 H CA 1.631 57.596 56.048 -0.138 0.000 1.256 11 H CB -0.781 28.924 29.762 -0.096 0.000 1.359 11 H HN 0.493 nan 8.280 nan 0.000 0.487 12 A N 0.870 123.733 122.820 0.072 0.000 1.877 12 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 12 A C 2.663 180.258 177.584 0.018 0.000 1.186 12 A CA 1.643 53.701 52.037 0.035 0.000 0.620 12 A CB -0.741 18.280 19.000 0.034 0.000 0.822 12 A HN 0.428 nan 8.150 nan 0.000 0.443 13 M N -0.544 119.051 119.600 -0.008 0.000 2.110 13 M HA -0.187 4.293 4.480 -0.000 0.000 0.257 13 M C 2.075 178.382 176.300 0.012 0.000 1.071 13 M CA 2.463 57.761 55.300 -0.003 0.000 1.096 13 M CB -0.344 32.225 32.600 -0.052 0.000 1.300 13 M HN 0.237 nan 8.290 nan 0.000 0.411 14 V N 0.291 120.201 119.914 -0.007 0.000 2.594 14 V HA -0.258 3.862 4.120 -0.000 0.000 0.253 14 V C 2.395 178.483 176.094 -0.011 0.000 1.069 14 V CA 2.056 64.361 62.300 0.008 0.000 1.082 14 V CB -0.678 31.154 31.823 0.016 0.000 0.680 14 V HN 0.547 nan 8.190 nan 0.000 0.469 15 R N 0.768 121.257 120.500 -0.018 0.000 2.115 15 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 15 R C 2.098 178.391 176.300 -0.012 0.000 1.111 15 R CA 1.860 57.946 56.100 -0.024 0.000 0.976 15 R CB -0.861 29.428 30.300 -0.020 0.000 0.870 15 R HN 0.496 nan 8.270 nan 0.000 0.445 16 A N 0.108 122.934 122.820 0.009 0.000 1.933 16 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 16 A C 2.337 179.921 177.584 0.000 0.000 1.175 16 A CA 1.608 53.653 52.037 0.014 0.000 0.628 16 A CB -0.939 18.088 19.000 0.045 0.000 0.814 16 A HN 0.455 nan 8.150 nan 0.000 0.444 17 A N -0.051 122.774 122.820 0.007 0.000 1.877 17 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 17 A C 2.483 180.052 177.584 -0.024 0.000 1.186 17 A CA 2.069 54.106 52.037 0.000 0.000 0.620 17 A CB -0.992 18.020 19.000 0.019 0.000 0.822 17 A HN 1.071 nan 8.150 nan 0.000 0.443 18 A N -0.752 122.048 122.820 -0.033 0.000 2.015 18 A HA 0.344 4.664 4.320 -0.000 0.000 0.219 18 A C 1.860 179.406 177.584 -0.063 0.000 1.163 18 A CA 1.534 53.540 52.037 -0.052 0.000 0.646 18 A CB -0.520 18.446 19.000 -0.056 0.000 0.806 18 A HN 1.156 nan 8.150 nan 0.000 0.448 19 A N -1.556 121.226 122.820 -0.064 0.000 2.842 19 A HA 0.489 4.809 4.320 -0.000 0.000 0.298 19 A C 1.660 179.182 177.584 -0.104 0.000 1.293 19 A CA 0.836 52.820 52.037 -0.088 0.000 0.959 19 A CB -1.187 17.750 19.000 -0.104 0.000 1.119 19 A HN 1.707 nan 8.150 nan 0.000 0.564 20 G N 0.527 109.285 108.800 -0.070 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 0.740 175.611 174.900 -0.048 0.000 1.291 20 G CA 0.462 45.528 45.100 -0.057 0.000 0.900 20 G HN 0.533 nan 8.290 nan 0.000 0.538 21 R N 0.783 121.240 120.500 -0.072 0.000 2.488 21 R HA 0.336 4.676 4.340 -0.000 0.000 0.306 21 R C -0.391 175.921 176.300 0.020 0.000 1.271 21 R CA 0.077 56.160 56.100 -0.028 0.000 1.022 21 R CB -0.184 30.077 30.300 -0.065 0.000 1.054 21 R HN 0.503 nan 8.270 nan 0.000 0.500 22 L N 2.224 123.465 121.223 0.030 0.000 2.372 22 L HA 0.251 4.591 4.340 -0.000 0.000 0.274 22 L C 0.102 177.012 176.870 0.066 0.000 0.988 22 L CA -0.266 54.606 54.840 0.053 0.000 0.833 22 L CB 1.955 44.039 42.059 0.042 0.000 1.236 22 L HN 0.460 nan 8.230 nan 0.000 0.410 23 T N 2.666 117.280 114.554 0.099 0.000 3.416 23 T HA 0.121 4.471 4.350 -0.000 0.000 0.247 23 T C 0.391 175.160 174.700 0.116 0.000 0.973 23 T CA -0.194 61.978 62.100 0.121 0.000 1.166 23 T CB -0.539 68.431 68.868 0.171 0.000 1.040 23 T HN 0.421 nan 8.240 nan 0.000 0.746 24 L N 4.260 125.513 121.223 0.051 0.000 2.583 24 L HA 0.358 4.698 4.340 -0.000 0.000 0.239 24 L C -0.559 176.277 176.870 -0.056 0.000 1.347 24 L CA -0.788 54.065 54.840 0.021 0.000 1.246 24 L CB -1.023 41.034 42.059 -0.003 0.000 1.496 24 L HN 0.704 nan 8.230 nan 0.000 0.413 25 Y N 0.646 120.848 120.300 -0.163 0.000 2.434 25 Y HA 0.300 4.850 4.550 -0.000 0.000 0.341 25 Y C 0.815 176.433 175.900 -0.471 0.000 0.965 25 Y CA -0.390 57.435 58.100 -0.458 0.000 1.205 25 Y CB 0.889 38.790 38.460 -0.932 0.000 1.121 25 Y HN 0.299 nan 8.280 nan 0.000 0.507 26 T N 5.277 119.785 114.554 -0.076 0.000 2.874 26 T HA 0.146 4.496 4.350 -0.000 0.000 0.281 26 T C 1.327 176.189 174.700 0.269 0.000 0.994 26 T CA -0.824 61.359 62.100 0.139 0.000 1.015 26 T CB 0.582 69.484 68.868 0.057 0.000 1.028 26 T HN 0.871 nan 8.240 nan 0.000 0.523 27 R N 1.878 122.628 120.500 0.417 0.000 2.290 27 R HA -0.232 4.108 4.340 -0.000 0.000 0.232 27 R C 1.975 178.566 176.300 0.484 0.000 1.110 27 R CA 3.107 59.492 56.100 0.476 0.000 0.871 27 R CB -2.510 28.002 30.300 0.355 0.000 0.964 27 R HN 0.774 nan 8.270 nan 0.000 0.410 28 T N -2.744 112.018 114.554 0.347 0.000 3.044 28 T HA 0.136 4.486 4.350 -0.000 0.000 0.255 28 T C 1.238 176.128 174.700 0.316 0.000 1.073 28 T CA 0.074 62.371 62.100 0.328 0.000 1.125 28 T CB 0.139 69.122 68.868 0.191 0.000 0.908 28 T HN 0.320 nan 8.240 nan 0.000 0.480 29 R N 1.260 121.813 120.500 0.088 0.000 2.255 29 R HA 0.361 4.701 4.340 -0.000 0.000 0.326 29 R C 0.689 176.482 176.300 -0.844 0.000 0.986 29 R CA -0.096 55.866 56.100 -0.230 0.000 0.847 29 R CB 0.837 31.051 30.300 -0.143 0.000 1.111 29 R HN 0.158 nan 8.270 nan 0.000 0.452 30 T N 1.777 115.663 114.554 -1.114 0.000 2.803 30 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 30 T C 0.182 174.383 174.700 -0.832 0.000 1.052 30 T CA 1.366 62.521 62.100 -1.575 0.000 1.136 30 T CB -0.061 68.426 68.868 -0.636 0.000 0.864 30 T HN 0.469 nan 8.240 nan 0.000 0.467 31 E N 0.040 119.955 120.200 -0.475 0.000 2.248 31 E HA 0.361 4.711 4.350 -0.000 0.000 0.267 31 E C -0.852 175.616 176.600 -0.220 0.000 0.877 31 E CA -0.277 55.955 56.400 -0.279 0.000 0.759 31 E CB 1.478 31.068 29.700 -0.182 0.000 1.182 31 E HN -0.187 nan 8.360 nan 0.000 0.418 32 T N 2.927 117.390 114.554 -0.151 0.000 4.280 32 T HA 0.007 4.357 4.350 -0.000 0.000 0.245 32 T C 1.300 175.924 174.700 -0.126 0.000 1.100 32 T CA 0.723 62.764 62.100 -0.099 0.000 1.137 32 T CB -0.685 68.171 68.868 -0.021 0.000 1.296 32 T HN 0.640 nan 8.240 nan 0.000 0.998 33 T N 1.021 115.492 114.554 -0.138 0.000 2.668 33 T HA -0.104 4.246 4.350 -0.000 0.000 0.262 33 T C 0.978 175.575 174.700 -0.173 0.000 1.045 33 T CA 0.550 62.563 62.100 -0.146 0.000 1.152 33 T CB -0.530 68.266 68.868 -0.121 0.000 0.864 33 T HN 0.645 nan 8.240 nan 0.000 0.419 34 N N 0.171 118.791 118.700 -0.133 0.000 2.467 34 N HA 0.147 4.887 4.740 -0.000 0.000 0.262 34 N C -0.215 175.249 175.510 -0.077 0.000 1.234 34 N CA -0.780 52.201 53.050 -0.115 0.000 0.952 34 N CB 0.009 38.453 38.487 -0.072 0.000 1.158 34 N HN 0.006 nan 8.380 nan 0.000 0.463 35 F N 0.089 119.956 119.950 -0.138 0.000 2.712 35 F HA 0.056 4.583 4.527 0.000 0.000 0.297 35 F C 0.438 176.061 175.800 -0.295 0.000 1.278 35 F CA -0.637 57.257 58.000 -0.177 0.000 1.441 35 F CB -1.579 37.336 39.000 -0.143 0.000 1.063 35 F HN 0.630 nan 8.300 nan 0.000 0.511 36 D N 0.901 121.258 120.400 -0.073 0.000 2.558 36 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 36 D C 0.072 176.188 176.300 -0.307 0.000 1.143 36 D CA -0.259 53.522 54.000 -0.366 0.000 1.010 36 D CB -0.775 39.908 40.800 -0.195 0.000 1.068 36 D HN 0.294 nan 8.370 nan 0.000 0.511 37 H N 0.959 119.872 119.070 -0.262 0.000 2.914 37 H HA -0.074 4.482 4.556 -0.000 0.000 0.233 37 H C 0.107 175.153 175.328 -0.471 0.000 0.714 37 H CA -0.021 55.794 56.048 -0.388 0.000 1.497 37 H CB -1.420 27.978 29.762 -0.606 0.000 1.288 37 H HN 0.327 nan 8.280 nan 0.000 0.464 38 A N 2.584 125.425 122.820 0.034 0.000 2.492 38 A HA 0.144 4.464 4.320 -0.000 0.000 0.236 38 A C 1.392 179.196 177.584 0.366 0.000 1.078 38 A CA 0.451 52.571 52.037 0.138 0.000 0.773 38 A CB 0.114 19.198 19.000 0.139 0.000 1.023 38 A HN 0.971 nan 8.150 nan 0.000 0.504 39 E N -0.943 119.524 120.200 0.444 0.000 2.367 39 E HA 0.115 4.465 4.350 -0.000 0.000 0.204 39 E C -0.667 176.213 176.600 0.467 0.000 0.840 39 E CA 0.184 56.893 56.400 0.515 0.000 1.051 39 E CB 0.334 30.400 29.700 0.611 0.000 1.051 39 E HN 0.782 nan 8.360 nan 0.000 0.509 40 Y N -0.708 119.702 120.300 0.183 0.000 2.681 40 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 40 Y C -1.250 174.742 175.900 0.153 0.000 1.029 40 Y CA -1.339 56.835 58.100 0.124 0.000 1.279 40 Y CB 0.734 39.221 38.460 0.045 0.000 1.096 40 Y HN -0.326 nan 8.280 nan 0.000 0.580 41 V N 3.008 123.092 119.914 0.283 0.000 2.304 41 V HA 0.130 4.250 4.120 -0.000 0.000 0.269 41 V C 0.663 176.864 176.094 0.178 0.000 1.036 41 V CA -0.476 61.949 62.300 0.207 0.000 0.840 41 V CB 1.040 32.962 31.823 0.166 0.000 1.036 41 V HN 0.861 nan 8.190 nan 0.000 0.466 42 T N 1.013 115.670 114.554 0.171 0.000 3.333 42 T HA -0.050 4.300 4.350 -0.000 0.000 0.240 42 T C 0.290 175.066 174.700 0.128 0.000 0.961 42 T CA -0.199 61.982 62.100 0.134 0.000 1.215 42 T CB -0.700 68.241 68.868 0.121 0.000 1.031 42 T HN 0.650 nan 8.240 nan 0.000 0.709 43 C N 4.911 124.299 119.300 0.146 0.000 2.298 43 C HA 0.634 5.094 4.460 -0.000 0.000 0.451 43 C C 1.621 176.705 174.990 0.157 0.000 1.028 43 C CA 0.130 59.233 59.018 0.140 0.000 1.324 43 C CB -2.495 25.325 27.740 0.133 0.000 1.534 43 C HN 1.294 nan 8.230 nan 0.000 0.528 44 G N 5.959 114.831 108.800 0.120 0.000 2.325 44 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.274 44 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.274 44 G C 0.864 175.831 174.900 0.111 0.000 0.921 44 G CA 0.730 45.896 45.100 0.109 0.000 1.340 44 G HN 0.978 nan 8.290 nan 0.000 0.447 45 R N -1.692 118.846 120.500 0.063 0.000 3.872 45 R HA -0.257 4.083 4.340 -0.000 0.000 0.377 45 R C 0.738 176.995 176.300 -0.072 0.000 0.628 45 R CA 2.141 58.237 56.100 -0.006 0.000 1.612 45 R CB -1.569 28.704 30.300 -0.045 0.000 2.008 45 R HN 0.700 nan 8.270 nan 0.000 0.414 46 Y N 3.120 123.431 120.300 0.017 0.000 2.683 46 Y HA -0.014 4.536 4.550 -0.000 0.000 0.355 46 Y C 0.710 176.623 175.900 0.022 0.000 1.199 46 Y CA 1.147 59.253 58.100 0.009 0.000 1.654 46 Y CB 0.255 38.719 38.460 0.006 0.000 1.361 46 Y HN 0.052 nan 8.280 nan 0.000 0.493 47 T N 2.634 117.198 114.554 0.017 0.000 3.333 47 T HA 0.124 4.474 4.350 -0.000 0.000 0.240 47 T C 0.389 175.160 174.700 0.118 0.000 0.961 47 T CA -0.404 61.738 62.100 0.070 0.000 1.215 47 T CB -1.045 67.822 68.868 -0.002 0.000 1.031 47 T HN 0.386 nan 8.240 nan 0.000 0.709 48 I N 2.343 123.008 120.570 0.157 0.000 2.752 48 I HA 0.033 4.203 4.170 -0.000 0.000 0.289 48 I C 0.935 177.150 176.117 0.162 0.000 1.197 48 I CA -0.106 61.281 61.300 0.146 0.000 1.432 48 I CB 0.230 38.309 38.000 0.132 0.000 1.359 48 I HN 0.681 nan 8.210 nan 0.000 0.571 49 C N 6.842 126.217 119.300 0.125 0.000 2.386 49 C HA 0.575 5.035 4.460 -0.000 0.000 0.318 49 C C 1.363 176.420 174.990 0.112 0.000 1.128 49 C CA -0.528 58.577 59.018 0.145 0.000 1.438 49 C CB -0.060 27.715 27.740 0.057 0.000 1.987 49 C HN 0.955 nan 8.230 nan 0.000 0.426 50 A N 3.795 126.722 122.820 0.177 0.000 2.019 50 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 50 A C 1.616 179.268 177.584 0.112 0.000 1.164 50 A CA 1.397 53.508 52.037 0.122 0.000 0.644 50 A CB -0.620 18.453 19.000 0.120 0.000 0.805 50 A HN 0.883 nan 8.150 nan 0.000 0.449 51 F N 0.082 120.019 119.950 -0.021 0.000 2.101 51 F HA -0.381 4.146 4.527 -0.000 0.000 0.298 51 F C 2.310 177.859 175.800 -0.419 0.000 1.076 51 F CA 1.875 59.788 58.000 -0.146 0.000 1.248 51 F CB -0.573 38.273 39.000 -0.257 0.000 0.999 51 F HN 0.527 nan 8.300 nan 0.000 0.488 52 C N -3.030 115.989 119.300 -0.468 0.000 3.386 52 C HA 0.580 5.040 4.460 -0.000 0.000 0.279 52 C C 1.504 175.902 174.990 -0.987 0.000 1.508 52 C CA -0.889 57.341 59.018 -1.314 0.000 1.801 52 C CB -0.732 26.310 27.740 -1.164 0.000 2.798 52 C HN 0.574 nan 8.230 nan 0.000 0.605 53 L N 0.793 121.782 121.223 -0.391 0.000 5.465 53 L HA -0.316 4.024 4.340 -0.000 0.000 0.446 53 L C 1.666 178.544 176.870 0.013 0.000 0.961 53 L CA 1.925 56.737 54.840 -0.047 0.000 1.155 53 L CB -2.482 39.639 42.059 0.103 0.000 1.456 53 L HN 0.623 nan 8.230 nan 0.000 0.681 54 T N -1.055 113.410 114.554 -0.149 0.000 4.842 54 T HA 0.320 4.670 4.350 -0.000 0.000 0.411 54 T C 0.566 175.242 174.700 -0.039 0.000 1.089 54 T CA 0.523 62.577 62.100 -0.078 0.000 0.931 54 T CB 0.188 69.007 68.868 -0.082 0.000 1.582 54 T HN 0.505 nan 8.240 nan 0.000 0.470 55 T N -1.977 112.563 114.554 -0.024 0.000 2.903 55 T HA 0.624 4.974 4.350 -0.000 0.000 0.299 55 T C 0.644 175.329 174.700 -0.025 0.000 1.093 55 T CA -0.743 61.370 62.100 0.022 0.000 1.002 55 T CB 1.508 70.442 68.868 0.111 0.000 1.127 55 T HN 0.512 nan 8.240 nan 0.000 0.488 56 L N -0.846 120.364 121.223 -0.022 0.000 3.449 56 L HA -0.280 4.060 4.340 -0.000 0.000 0.077 56 L C 1.122 177.915 176.870 -0.127 0.000 4.433 56 L CA 1.933 56.733 54.840 -0.066 0.000 0.491 56 L CB -1.779 40.226 42.059 -0.089 0.000 3.547 56 L HN 1.139 nan 8.230 nan 0.000 0.760 57 A N 0.581 123.314 122.820 -0.145 0.000 2.324 57 A HA 0.702 5.022 4.320 -0.000 0.000 0.330 57 A C -2.328 175.101 177.584 -0.259 0.000 1.165 57 A CA -1.239 50.669 52.037 -0.215 0.000 0.813 57 A CB 0.766 19.685 19.000 -0.136 0.000 1.197 57 A HN 0.165 nan 8.150 nan 0.000 0.484 58 P HA 0.063 nan 4.420 nan 0.000 0.267 58 P C 0.172 177.423 177.300 -0.082 0.000 1.200 58 P CA 0.349 63.264 63.100 -0.307 0.000 0.772 58 P CB 0.240 31.673 31.700 -0.445 0.000 0.855 59 H N 0.759 119.781 119.070 -0.081 0.000 2.353 59 H HA 0.070 4.626 4.556 -0.000 0.000 0.300 59 H C 0.956 176.301 175.328 0.030 0.000 1.090 59 H CA 0.898 56.945 56.048 -0.000 0.000 1.327 59 H CB 0.239 30.058 29.762 0.095 0.000 1.383 59 H HN 0.543 nan 8.280 nan 0.000 0.508 60 A N -0.074 122.856 122.820 0.183 0.000 2.552 60 A HA 0.321 4.641 4.320 -0.000 0.000 0.288 60 A C -0.479 177.152 177.584 0.078 0.000 1.193 60 A CA -0.783 51.319 52.037 0.107 0.000 0.713 60 A CB 0.797 19.866 19.000 0.114 0.000 1.305 60 A HN 0.206 nan 8.150 nan 0.000 0.424 61 N N -0.549 118.186 118.700 0.059 0.000 2.413 61 N HA 0.219 4.959 4.740 -0.000 0.000 0.207 61 N C -0.541 175.022 175.510 0.087 0.000 1.206 61 N CA 0.258 53.346 53.050 0.064 0.000 0.832 61 N CB 0.231 38.742 38.487 0.041 0.000 1.037 61 N HN 0.307 nan 8.380 nan 0.000 0.467 62 V N 0.800 120.777 119.914 0.106 0.000 2.184 62 V HA 0.162 4.282 4.120 -0.000 0.000 0.262 62 V C 0.998 177.176 176.094 0.139 0.000 1.209 62 V CA -0.438 61.922 62.300 0.100 0.000 1.070 62 V CB 0.684 32.554 31.823 0.077 0.000 1.244 62 V HN 0.026 nan 8.190 nan 0.000 0.477 63 K N 1.927 122.420 120.400 0.155 0.000 2.293 63 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 63 K C 2.254 178.937 176.600 0.137 0.000 1.045 63 K CA 1.845 58.261 56.287 0.217 0.000 0.933 63 K CB -0.505 32.133 32.500 0.230 0.000 0.736 63 K HN 0.883 nan 8.250 nan 0.000 0.463 64 T N -0.721 113.878 114.554 0.074 0.000 2.674 64 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 64 T C 1.924 176.628 174.700 0.008 0.000 1.039 64 T CA 1.476 63.590 62.100 0.022 0.000 1.150 64 T CB -0.659 68.215 68.868 0.010 0.000 0.864 64 T HN 0.369 nan 8.240 nan 0.000 0.427 65 I N -0.036 120.553 120.570 0.032 0.000 2.315 65 I HA -0.027 4.143 4.170 -0.000 0.000 0.248 65 I C 2.633 178.799 176.117 0.082 0.000 1.117 65 I CA 1.211 62.505 61.300 -0.009 0.000 1.404 65 I CB -0.696 37.281 38.000 -0.039 0.000 1.071 65 I HN 0.066 nan 8.210 nan 0.000 0.419 66 Q N 1.528 121.491 119.800 0.271 0.000 2.084 66 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 66 Q C 1.951 178.192 176.000 0.403 0.000 0.978 66 Q CA 2.043 58.126 55.803 0.466 0.000 0.844 66 Q CB -0.370 28.650 28.738 0.470 0.000 0.898 66 Q HN 0.572 nan 8.270 nan 0.000 0.426 67 D N -0.838 119.655 120.400 0.155 0.000 2.178 67 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 67 D C 1.793 177.906 176.300 -0.312 0.000 0.980 67 D CA 0.983 54.841 54.000 -0.237 0.000 0.842 67 D CB 0.009 40.601 40.800 -0.347 0.000 0.948 67 D HN 0.124 nan 8.370 nan 0.000 0.472 68 S N -0.042 115.553 115.700 -0.175 0.000 2.359 68 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 68 S C 1.744 176.230 174.600 -0.189 0.000 1.035 68 S CA 0.774 58.847 58.200 -0.213 0.000 1.018 68 S CB -0.336 62.759 63.200 -0.174 0.000 0.876 68 S HN 0.401 nan 8.310 nan 0.000 0.448 69 H N 1.365 120.356 119.070 -0.132 0.000 2.321 69 H HA -0.166 4.390 4.556 -0.000 0.000 0.295 69 H C 2.455 177.656 175.328 -0.211 0.000 1.102 69 H CA 1.616 57.594 56.048 -0.117 0.000 1.266 69 H CB -0.721 29.020 29.762 -0.034 0.000 1.363 69 H HN 0.452 nan 8.280 nan 0.000 0.492 70 A N 0.968 123.687 122.820 -0.167 0.000 1.834 70 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 70 A C 2.928 179.954 177.584 -0.930 0.000 1.203 70 A CA 1.806 53.571 52.037 -0.453 0.000 0.621 70 A CB -1.335 17.314 19.000 -0.585 0.000 0.841 70 A HN 0.575 nan 8.150 nan 0.000 0.446 71 C N -0.221 118.152 119.300 -1.544 0.000 2.391 71 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 71 C C 3.166 178.016 174.990 -0.233 0.000 1.191 71 C CA 1.413 59.858 59.018 -0.954 0.000 1.808 71 C CB -1.815 25.605 27.740 -0.532 0.000 2.095 71 C HN 0.641 nan 8.230 nan 0.000 0.478 72 S N 0.710 116.277 115.700 -0.222 0.000 2.374 72 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 72 S C 1.579 176.113 174.600 -0.110 0.000 1.037 72 S CA 1.847 59.969 58.200 -0.130 0.000 1.024 72 S CB -0.420 62.703 63.200 -0.128 0.000 0.861 72 S HN 0.869 nan 8.310 nan 0.000 0.456 73 R N 1.341 121.760 120.500 -0.135 0.000 2.547 73 R HA 0.277 4.617 4.340 -0.000 0.000 0.258 73 R C 1.432 177.825 176.300 0.154 0.000 1.115 73 R CA 0.062 56.121 56.100 -0.069 0.000 1.152 73 R CB -0.199 29.994 30.300 -0.179 0.000 1.221 73 R HN 0.175 nan 8.270 nan 0.000 0.539 74 Q N 1.979 121.940 119.800 0.267 0.000 2.173 74 Q HA -0.103 4.237 4.340 -0.000 0.000 0.208 74 Q C -0.773 175.270 176.000 0.070 0.000 0.989 74 Q CA 1.996 57.949 55.803 0.250 0.000 0.872 74 Q CB -0.781 28.122 28.738 0.275 0.000 0.909 74 Q HN 0.320 nan 8.270 nan 0.000 0.420 75 P HA -0.139 nan 4.420 nan 0.000 0.216 75 P C 0.706 178.017 177.300 0.018 0.000 1.150 75 P CA 1.303 64.412 63.100 0.015 0.000 0.837 75 P CB -0.113 31.592 31.700 0.008 0.000 0.786 76 N N -0.433 118.293 118.700 0.043 0.000 2.135 76 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 76 N C 1.778 177.308 175.510 0.033 0.000 1.027 76 N CA 1.101 54.188 53.050 0.061 0.000 0.849 76 N CB -0.219 38.344 38.487 0.127 0.000 1.002 76 N HN 0.137 nan 8.380 nan 0.000 0.425 77 E N 0.457 120.674 120.200 0.028 0.000 2.023 77 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 77 E C 1.874 178.432 176.600 -0.070 0.000 1.003 77 E CA 1.554 57.931 56.400 -0.038 0.000 0.809 77 E CB -0.203 29.425 29.700 -0.120 0.000 0.755 77 E HN 0.368 nan 8.360 nan 0.000 0.449 78 A N 1.464 124.240 122.820 -0.074 0.000 1.917 78 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 78 A C 2.307 179.866 177.584 -0.041 0.000 1.182 78 A CA 2.009 54.008 52.037 -0.063 0.000 0.633 78 A CB -1.136 17.831 19.000 -0.056 0.000 0.819 78 A HN 0.606 nan 8.150 nan 0.000 0.448 79 I N -3.149 117.401 120.570 -0.034 0.000 2.226 79 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 79 I C 2.375 178.469 176.117 -0.039 0.000 1.100 79 I CA 1.994 63.269 61.300 -0.042 0.000 1.374 79 I CB -0.498 37.477 38.000 -0.042 0.000 1.057 79 I HN 0.223 nan 8.210 nan 0.000 0.413 80 R N 2.066 122.550 120.500 -0.027 0.000 2.080 80 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 80 R C 2.232 178.516 176.300 -0.027 0.000 1.137 80 R CA 2.637 58.722 56.100 -0.024 0.000 0.943 80 R CB -1.066 29.227 30.300 -0.012 0.000 0.846 80 R HN 0.534 nan 8.270 nan 0.000 0.431 81 S N 1.596 117.276 115.700 -0.033 0.000 2.370 81 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 81 S C 1.921 176.518 174.600 -0.005 0.000 1.033 81 S CA 1.297 59.479 58.200 -0.030 0.000 1.011 81 S CB -0.430 62.739 63.200 -0.050 0.000 0.852 81 S HN 0.316 nan 8.310 nan 0.000 0.457 82 L N 1.909 123.134 121.223 0.003 0.000 2.017 82 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 82 L C 2.207 179.117 176.870 0.067 0.000 1.073 82 L CA 1.567 56.435 54.840 0.046 0.000 0.745 82 L CB -0.598 41.482 42.059 0.035 0.000 0.894 82 L HN 0.139 nan 8.230 nan 0.000 0.432 83 V N -0.275 119.643 119.914 0.007 0.000 2.427 83 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 83 V C 2.581 178.688 176.094 0.021 0.000 1.051 83 V CA 1.577 63.876 62.300 -0.001 0.000 1.048 83 V CB -0.685 31.107 31.823 -0.052 0.000 0.666 83 V HN 0.449 nan 8.190 nan 0.000 0.456 84 E N 0.371 120.574 120.200 0.005 0.000 2.021 84 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 84 E C 2.324 178.941 176.600 0.028 0.000 1.015 84 E CA 1.841 58.243 56.400 0.004 0.000 0.824 84 E CB -0.716 28.979 29.700 -0.008 0.000 0.762 84 E HN 0.444 nan 8.360 nan 0.000 0.454 85 V N 1.708 121.647 119.914 0.042 0.000 2.230 85 V HA -0.365 3.755 4.120 -0.000 0.000 0.256 85 V C 2.483 178.635 176.094 0.098 0.000 1.064 85 V CA 2.554 64.893 62.300 0.064 0.000 1.050 85 V CB -1.023 30.848 31.823 0.081 0.000 0.666 85 V HN 0.220 nan 8.190 nan 0.000 0.457 86 S N -0.385 115.418 115.700 0.173 0.000 2.400 86 S HA -0.169 4.301 4.470 -0.000 0.000 0.232 86 S C 1.088 175.771 174.600 0.138 0.000 1.025 86 S CA 1.521 59.866 58.200 0.241 0.000 0.993 86 S CB -0.367 63.097 63.200 0.440 0.000 0.808 86 S HN 0.691 nan 8.310 nan 0.000 0.478 87 D N 0.377 120.832 120.400 0.091 0.000 2.894 87 D HA 0.338 4.978 4.640 -0.000 0.000 0.248 87 D C 0.687 177.002 176.300 0.025 0.000 1.291 87 D CA 0.122 54.152 54.000 0.050 0.000 0.840 87 D CB 0.470 41.291 40.800 0.035 0.000 1.044 87 D HN 0.363 nan 8.370 nan 0.000 0.484 88 K N -0.692 119.724 120.400 0.027 0.000 2.954 88 K HA 0.341 4.661 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 -0.032 56.262 56.287 0.013 0.000 1.440 88 K CB 1.204 33.711 32.500 0.012 0.000 2.298 88 K HN 0.022 nan 8.250 nan 0.000 0.597 89 A N 1.618 124.442 122.820 0.006 0.000 2.560 89 A HA 0.548 4.868 4.320 -0.000 0.000 0.300 89 A C -1.890 175.683 177.584 -0.019 0.000 1.062 89 A CA -0.632 51.393 52.037 -0.019 0.000 0.767 89 A CB 1.437 20.422 19.000 -0.025 0.000 1.288 89 A HN 0.145 nan 8.150 nan 0.000 0.396 90 Q N -0.392 119.363 119.800 -0.076 0.000 2.782 90 Q HA 0.652 4.992 4.340 -0.000 0.000 0.308 90 Q C -0.279 175.535 176.000 -0.309 0.000 0.883 90 Q CA -0.241 55.473 55.803 -0.149 0.000 0.755 90 Q CB -0.209 28.496 28.738 -0.055 0.000 1.454 90 Q HN 1.700 nan 8.270 nan 0.000 0.452 91 T N -0.525 113.710 114.554 -0.533 0.000 2.419 91 T HA 0.242 4.592 4.350 -0.000 0.000 0.229 91 T C 0.625 174.956 174.700 -0.615 0.000 1.095 91 T CA 0.149 61.920 62.100 -0.548 0.000 1.402 91 T CB -1.121 67.330 68.868 -0.695 0.000 1.078 91 T HN 1.013 nan 8.240 nan 0.000 0.485 92 A N 4.199 126.678 122.820 -0.567 0.000 2.555 92 A HA 0.338 4.658 4.320 -0.000 0.000 0.233 92 A C 0.911 178.131 177.584 -0.607 0.000 1.060 92 A CA -0.657 51.078 52.037 -0.502 0.000 0.759 92 A CB -0.045 18.758 19.000 -0.328 0.000 0.995 92 A HN 1.193 nan 8.150 nan 0.000 0.506 93 L N 3.680 124.698 121.223 -0.342 0.000 2.583 93 L HA 0.173 4.513 4.340 -0.000 0.000 0.280 93 L C -0.196 176.562 176.870 -0.187 0.000 1.261 93 L CA 0.474 55.175 54.840 -0.231 0.000 1.164 93 L CB -0.657 41.302 42.059 -0.166 0.000 1.402 93 L HN 0.343 nan 8.230 nan 0.000 0.443 94 V N 6.004 125.810 119.914 -0.181 0.000 2.338 94 V HA 0.546 4.666 4.120 -0.000 0.000 0.255 94 V C 1.065 177.157 176.094 -0.004 0.000 1.082 94 V CA 0.180 62.443 62.300 -0.062 0.000 0.951 94 V CB -0.553 31.281 31.823 0.018 0.000 1.102 94 V HN 1.018 nan 8.190 nan 0.000 0.489 95 G N 4.297 113.076 108.800 -0.035 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 0.017 45.098 45.100 -0.032 0.000 1.013 95 G HN 1.128 nan 8.290 nan 0.000 0.580 96 S N 0.322 115.992 115.700 -0.050 0.000 2.571 96 S HA 0.598 5.068 4.470 -0.000 0.000 0.284 96 S C 1.455 176.028 174.600 -0.045 0.000 1.128 96 S CA 0.041 58.202 58.200 -0.066 0.000 0.970 96 S CB 1.377 64.520 63.200 -0.096 0.000 1.039 96 S HN 0.791 nan 8.310 nan 0.000 0.485 97 R N 1.625 122.102 120.500 -0.038 0.000 2.122 97 R HA -0.091 4.250 4.340 -0.000 0.000 0.236 97 R C 1.149 177.464 176.300 0.025 0.000 1.129 97 R CA 2.163 58.259 56.100 -0.006 0.000 0.925 97 R CB -1.015 29.287 30.300 0.004 0.000 0.850 97 R HN 0.769 nan 8.270 nan 0.000 0.431 98 T N 0.092 114.675 114.554 0.047 0.000 3.500 98 T HA 0.243 4.593 4.350 -0.000 0.000 0.244 98 T C 1.240 176.036 174.700 0.159 0.000 0.962 98 T CA 0.105 62.292 62.100 0.147 0.000 0.932 98 T CB -0.608 68.394 68.868 0.224 0.000 1.096 98 T HN 0.119 nan 8.240 nan 0.000 0.617 99 V N -0.633 119.315 119.914 0.057 0.000 0.671 99 V HA -0.360 3.760 4.120 -0.000 0.000 0.092 99 V C 0.494 176.593 176.094 0.008 0.000 1.074 99 V CA 2.156 64.465 62.300 0.015 0.000 3.161 99 V CB -1.524 30.291 31.823 -0.014 0.000 0.350 99 V HN 0.877 nan 8.190 nan 0.000 0.326 100 D N -1.866 118.551 120.400 0.029 0.000 2.491 100 D HA 0.337 4.977 4.640 -0.000 0.000 0.232 100 D C -0.679 175.692 176.300 0.119 0.000 1.334 100 D CA -0.362 53.668 54.000 0.051 0.000 0.909 100 D CB -0.119 40.710 40.800 0.048 0.000 1.513 100 D HN 0.424 nan 8.370 nan 0.000 0.514 101 Y N 1.589 121.900 120.300 0.018 0.000 2.470 101 Y HA 0.187 4.737 4.550 -0.000 0.000 0.284 101 Y C 0.627 176.621 175.900 0.156 0.000 1.188 101 Y CA -0.113 58.028 58.100 0.068 0.000 1.269 101 Y CB 0.020 38.508 38.460 0.047 0.000 1.094 101 Y HN 0.414 nan 8.280 nan 0.000 0.518 102 H N -1.904 117.246 119.070 0.133 0.000 2.894 102 H HA 0.775 5.331 4.556 -0.000 0.000 0.368 102 H C -1.440 173.906 175.328 0.029 0.000 1.181 102 H CA -2.248 53.841 56.048 0.069 0.000 1.146 102 H CB 1.850 31.639 29.762 0.045 0.000 1.839 102 H HN -0.099 nan 8.280 nan 0.000 0.557 103 E N 0.842 120.950 120.200 -0.152 0.000 2.335 103 E HA 0.403 4.753 4.350 -0.000 0.000 0.280 103 E C -1.978 174.489 176.600 -0.221 0.000 0.918 103 E CA -0.724 55.575 56.400 -0.168 0.000 0.765 103 E CB 1.839 31.510 29.700 -0.048 0.000 1.218 103 E HN 0.570 nan 8.360 nan 0.000 0.425 104 L N 4.131 125.223 121.223 -0.218 0.000 2.360 104 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 104 L C -1.198 175.562 176.870 -0.182 0.000 1.066 104 L CA -0.162 54.559 54.840 -0.200 0.000 0.929 104 L CB 0.628 42.553 42.059 -0.223 0.000 1.306 104 L HN 0.392 nan 8.230 nan 0.000 0.434 105 D N 4.181 124.490 120.400 -0.153 0.000 2.518 105 D HA 0.101 4.741 4.640 -0.000 0.000 0.230 105 D C 0.910 177.071 176.300 -0.232 0.000 1.138 105 D CA 0.029 53.944 54.000 -0.141 0.000 0.964 105 D CB 1.254 42.017 40.800 -0.063 0.000 1.011 105 D HN 0.358 nan 8.370 nan 0.000 0.517 106 V N -0.328 119.337 119.914 -0.415 0.000 3.070 106 V HA 0.098 4.218 4.120 -0.000 0.000 0.359 106 V C 0.549 176.379 176.094 -0.441 0.000 1.438 106 V CA -0.049 61.751 62.300 -0.834 0.000 1.571 106 V CB -0.997 30.193 31.823 -1.055 0.000 1.246 106 V HN 0.121 nan 8.190 nan 0.000 0.463 107 K N 1.672 121.993 120.400 -0.130 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 0.104 0.000 1.114 107 K CA 0.341 56.623 56.287 -0.009 0.000 1.089 107 K CB 0.775 33.264 32.500 -0.018 0.000 1.739 107 K HN 0.653 nan 8.250 nan 0.000 0.473 108 A N 1.293 124.226 122.820 0.188 0.000 1.282 108 A HA -0.221 4.099 4.320 -0.000 0.000 0.224 108 A C 0.973 178.728 177.584 0.284 0.000 0.457 108 A CA 1.335 53.505 52.037 0.222 0.000 1.095 108 A CB -1.940 17.128 19.000 0.114 0.000 1.470 108 A HN 0.644 nan 8.150 nan 0.000 0.723 109 G N -1.207 107.726 108.800 0.222 0.000 2.327 109 G HA2 0.532 4.492 3.960 -0.000 0.000 0.302 109 G HA3 0.532 4.492 3.960 -0.000 0.000 0.302 109 G C -0.336 174.780 174.900 0.359 0.000 1.113 109 G CA -0.185 45.043 45.100 0.214 0.000 0.921 109 G HN 0.517 nan 8.290 nan 0.000 0.425 110 F N 3.055 123.036 119.950 0.051 0.000 2.512 110 F HA 0.116 4.643 4.527 -0.000 0.000 0.350 110 F C 0.840 176.670 175.800 0.051 0.000 1.212 110 F CA -1.185 56.841 58.000 0.043 0.000 1.099 110 F CB 0.522 39.543 39.000 0.036 0.000 1.238 110 F HN 0.118 nan 8.300 nan 0.000 0.600 111 V N 3.623 123.634 119.914 0.163 0.000 2.324 111 V HA 0.279 4.399 4.120 -0.000 0.000 0.244 111 V C 0.700 176.817 176.094 0.038 0.000 1.144 111 V CA -0.386 61.966 62.300 0.085 0.000 1.158 111 V CB -0.714 31.138 31.823 0.049 0.000 1.254 111 V HN 0.725 nan 8.190 nan 0.000 0.492 112 A N 7.912 130.763 122.820 0.051 0.000 2.644 112 A HA 0.710 5.030 4.320 -0.000 0.000 0.343 112 A C -2.611 174.959 177.584 -0.023 0.000 1.324 112 A CA -1.636 50.387 52.037 -0.022 0.000 0.846 112 A CB 0.581 19.561 19.000 -0.035 0.000 1.128 112 A HN 0.514 nan 8.150 nan 0.000 0.484 113 P HA 0.261 nan 4.420 nan 0.000 0.276 113 P C -0.283 177.037 177.300 0.033 0.000 1.235 113 P CA 0.351 63.463 63.100 0.020 0.000 0.772 113 P CB 1.196 32.919 31.700 0.038 0.000 0.871 114 T N 2.425 117.019 114.554 0.067 0.000 2.772 114 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 114 T C -0.249 174.528 174.700 0.128 0.000 0.994 114 T CA -0.260 61.906 62.100 0.110 0.000 0.951 114 T CB 0.780 69.707 68.868 0.098 0.000 0.933 114 T HN 0.368 nan 8.240 nan 0.000 0.447 115 A N 3.459 126.379 122.820 0.166 0.000 2.335 115 A HA 0.672 4.992 4.320 -0.000 0.000 0.304 115 A C 0.477 178.136 177.584 0.124 0.000 1.118 115 A CA -0.598 51.553 52.037 0.190 0.000 0.757 115 A CB 0.530 19.678 19.000 0.247 0.000 1.188 115 A HN 0.916 nan 8.150 nan 0.000 0.460 116 D N 1.637 122.068 120.400 0.051 0.000 4.401 116 D HA -0.275 4.365 4.640 -0.000 0.000 0.275 116 D C 0.407 176.545 176.300 -0.270 0.000 0.559 116 D CA 2.727 56.672 54.000 -0.093 0.000 1.014 116 D CB -0.407 40.356 40.800 -0.062 0.000 0.502 116 D HN 0.720 nan 8.370 nan 0.000 0.351 117 E N -0.019 119.752 120.200 -0.716 0.000 2.969 117 E HA 0.269 4.619 4.350 -0.000 0.000 0.213 117 E C 0.736 176.967 176.600 -0.615 0.000 1.107 117 E CA 0.316 56.325 56.400 -0.650 0.000 1.007 117 E CB 0.600 29.890 29.700 -0.684 0.000 1.326 117 E HN 0.481 nan 8.360 nan 0.000 0.432 118 T N 0.281 114.677 114.554 -0.264 0.000 2.280 118 T HA -0.177 4.173 4.350 -0.000 0.000 0.172 118 T C 0.895 175.550 174.700 -0.075 0.000 1.809 118 T CA 1.359 63.410 62.100 -0.082 0.000 1.280 118 T CB -0.335 68.533 68.868 -0.001 0.000 0.877 118 T HN 0.407 nan 8.240 nan 0.000 0.369 119 I N -3.757 116.691 120.570 -0.204 0.000 2.959 119 I HA 0.643 4.813 4.170 -0.000 0.000 0.309 119 I C -1.670 174.292 176.117 -0.257 0.000 1.604 119 I CA -1.283 59.881 61.300 -0.227 0.000 0.932 119 I CB 1.390 39.236 38.000 -0.257 0.000 1.334 119 I HN 0.699 nan 8.210 nan 0.000 0.590 120 A N 2.100 124.792 122.820 -0.214 0.000 2.709 120 A HA 0.710 5.030 4.320 -0.000 0.000 0.332 120 A C -1.921 175.553 177.584 -0.185 0.000 1.241 120 A CA -1.290 50.623 52.037 -0.206 0.000 0.782 120 A CB -0.040 18.857 19.000 -0.173 0.000 1.109 120 A HN 0.689 nan 8.150 nan 0.000 0.472 121 P HA -0.107 nan 4.420 nan 0.000 0.217 121 P C 0.900 178.110 177.300 -0.150 0.000 1.150 121 P CA 0.860 63.884 63.100 -0.128 0.000 0.832 121 P CB 0.152 31.816 31.700 -0.060 0.000 0.787 122 S N -0.368 115.188 115.700 -0.241 0.000 2.546 122 S HA 0.014 4.484 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 -0.071 57.988 58.200 -0.236 0.000 1.069 122 S CB 0.313 63.198 63.200 -0.526 0.000 0.846 122 S HN -0.054 nan 8.310 nan 0.000 0.495 123 K N 3.130 123.490 120.400 -0.067 0.000 2.350 123 K HA 0.154 4.474 4.320 -0.000 0.000 0.196 123 K C 1.071 177.667 176.600 -0.006 0.000 1.084 123 K CA 1.113 57.372 56.287 -0.047 0.000 0.967 123 K CB -0.035 32.426 32.500 -0.066 0.000 0.950 123 K HN 0.843 nan 8.250 nan 0.000 0.512 124 D N -0.001 120.410 120.400 0.018 0.000 4.484 124 D HA -0.394 4.246 4.640 -0.000 0.000 0.247 124 D C 1.325 177.632 176.300 0.011 0.000 1.020 124 D CA 3.200 57.219 54.000 0.031 0.000 2.101 124 D CB -1.034 39.809 40.800 0.072 0.000 1.165 124 D HN 0.402 nan 8.370 nan 0.000 0.427 125 I N -2.994 117.579 120.570 0.005 0.000 4.869 125 I HA -0.453 3.717 4.170 -0.000 0.000 0.040 125 I C 1.187 177.310 176.117 0.011 0.000 0.634 125 I CA 2.583 63.885 61.300 0.003 0.000 0.364 125 I CB -2.227 35.765 38.000 -0.013 0.000 0.410 125 I HN 0.159 nan 8.210 nan 0.000 0.151 126 V N 1.607 121.526 119.914 0.007 0.000 3.484 126 V HA 0.074 4.194 4.120 -0.000 0.000 0.304 126 V C 1.228 177.330 176.094 0.014 0.000 1.116 126 V CA 0.655 62.960 62.300 0.009 0.000 1.187 126 V CB 0.375 32.202 31.823 0.007 0.000 1.062 126 V HN 0.836 nan 8.190 nan 0.000 0.489 127 E N -1.232 118.976 120.200 0.015 0.000 2.694 127 E HA -0.233 4.117 4.350 -0.000 0.000 0.272 127 E C 0.623 177.229 176.600 0.009 0.000 1.040 127 E CA 0.598 57.011 56.400 0.022 0.000 0.809 127 E CB -1.065 28.655 29.700 0.033 0.000 1.389 127 E HN 0.679 nan 8.360 nan 0.000 0.413 128 L N 1.332 122.548 121.223 -0.013 0.000 2.081 128 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 128 L C -1.277 175.519 176.870 -0.125 0.000 1.080 128 L CA 2.386 57.190 54.840 -0.060 0.000 0.754 128 L CB -0.825 41.200 42.059 -0.058 0.000 0.893 128 L HN 0.074 nan 8.230 nan 0.000 0.433 129 P HA -0.062 nan 4.420 nan 0.000 0.258 129 P C -0.237 177.171 177.300 0.180 0.000 1.563 129 P CA -0.047 63.050 63.100 -0.004 0.000 1.241 129 P CB -1.032 30.720 31.700 0.086 0.000 1.811 130 F N -0.333 119.633 119.950 0.026 0.000 3.082 130 F HA -0.275 4.252 4.527 -0.000 0.000 0.272 130 F C 1.036 176.851 175.800 0.025 0.000 0.936 130 F CA 1.074 59.089 58.000 0.026 0.000 0.920 130 F CB -1.228 37.788 39.000 0.027 0.000 0.901 130 F HN 0.371 nan 8.300 nan 0.000 0.695 131 R N -0.558 120.040 120.500 0.163 0.000 2.888 131 R HA 0.524 4.864 4.340 -0.000 0.000 0.264 131 R C 0.085 176.429 176.300 0.074 0.000 1.045 131 R CA -0.191 55.975 56.100 0.111 0.000 0.962 131 R CB 1.560 31.916 30.300 0.092 0.000 1.210 131 R HN 0.060 nan 8.270 nan 0.000 0.479 132 T N -1.556 113.036 114.554 0.063 0.000 2.779 132 T HA 0.058 4.408 4.350 -0.000 0.000 0.296 132 T C 1.627 176.351 174.700 0.040 0.000 0.938 132 T CA -0.591 61.539 62.100 0.050 0.000 1.119 132 T CB 0.077 68.974 68.868 0.048 0.000 0.891 132 T HN 0.568 nan 8.240 nan 0.000 0.526 133 C N 3.301 122.622 119.300 0.035 0.000 2.353 133 C HA -0.170 4.290 4.460 -0.000 0.000 0.272 133 C C 1.102 176.107 174.990 0.025 0.000 1.165 133 C CA 1.006 60.040 59.018 0.028 0.000 1.786 133 C CB -1.277 26.479 27.740 0.027 0.000 2.071 133 C HN 0.906 nan 8.230 nan 0.000 0.451 134 D N 0.178 120.594 120.400 0.027 0.000 2.467 134 D HA 0.556 5.196 4.640 -0.000 0.000 0.220 134 D C 0.607 176.922 176.300 0.024 0.000 1.103 134 D CA -0.088 53.924 54.000 0.021 0.000 0.886 134 D CB 0.233 41.044 40.800 0.019 0.000 1.025 134 D HN 0.280 nan 8.370 nan 0.000 0.514 135 L N 0.912 122.149 121.223 0.023 0.000 6.079 135 L HA -0.348 3.992 4.340 -0.000 0.000 0.053 135 L C 0.768 177.656 176.870 0.030 0.000 2.483 135 L CA 1.231 56.085 54.840 0.024 0.000 1.581 135 L CB -0.723 41.347 42.059 0.019 0.000 2.843 135 L HN 0.406 nan 8.230 nan 0.000 1.020 136 D N -0.387 120.030 120.400 0.029 0.000 2.615 136 D HA 0.155 4.795 4.640 -0.000 0.000 0.236 136 D C 0.536 176.856 176.300 0.033 0.000 1.233 136 D CA 0.669 54.689 54.000 0.033 0.000 0.829 136 D CB 0.016 40.834 40.800 0.031 0.000 1.024 136 D HN 0.572 nan 8.370 nan 0.000 0.490 137 D N -2.593 117.826 120.400 0.032 0.000 2.455 137 D HA 0.004 4.644 4.640 -0.000 0.000 0.228 137 D C 1.643 177.966 176.300 0.038 0.000 1.070 137 D CA 0.027 54.046 54.000 0.031 0.000 0.881 137 D CB -0.007 40.808 40.800 0.025 0.000 1.087 137 D HN -0.106 nan 8.370 nan 0.000 0.498 138 S N 0.634 116.359 115.700 0.042 0.000 2.429 138 S HA -0.366 4.104 4.470 -0.000 0.000 0.251 138 S C 2.087 176.723 174.600 0.059 0.000 1.104 138 S CA 2.337 60.568 58.200 0.052 0.000 1.130 138 S CB -0.978 62.252 63.200 0.050 0.000 1.000 138 S HN 0.612 nan 8.310 nan 0.000 0.449 139 S N 2.631 118.362 115.700 0.052 0.000 2.359 139 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 139 S C 2.094 176.728 174.600 0.057 0.000 1.038 139 S CA 1.266 59.498 58.200 0.054 0.000 1.051 139 S CB -0.993 62.237 63.200 0.051 0.000 0.944 139 S HN 0.667 nan 8.310 nan 0.000 0.433 140 A N 2.224 125.074 122.820 0.049 0.000 1.897 140 A HA -0.003 4.316 4.320 -0.000 0.000 0.215 140 A C 2.605 180.216 177.584 0.044 0.000 1.181 140 A CA 2.211 54.274 52.037 0.044 0.000 0.620 140 A CB -1.674 17.347 19.000 0.034 0.000 0.821 140 A HN 0.791 nan 8.150 nan 0.000 0.443 141 T N -1.995 112.585 114.554 0.045 0.000 2.867 141 T HA 0.110 4.460 4.350 -0.000 0.000 0.268 141 T C 1.927 176.667 174.700 0.065 0.000 1.057 141 T CA 1.389 63.514 62.100 0.042 0.000 1.136 141 T CB -0.555 68.332 68.868 0.032 0.000 0.874 141 T HN 0.543 nan 8.240 nan 0.000 0.466 142 A N 0.806 123.684 122.820 0.097 0.000 2.024 142 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 142 A C 2.698 180.356 177.584 0.122 0.000 1.164 142 A CA 1.336 53.455 52.037 0.136 0.000 0.643 142 A CB -1.631 17.442 19.000 0.122 0.000 0.806 142 A HN 0.730 nan 8.150 nan 0.000 0.451 143 C N -1.018 118.343 119.300 0.101 0.000 2.367 143 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 143 C C 2.680 177.740 174.990 0.116 0.000 1.195 143 C CA 1.424 60.515 59.018 0.121 0.000 1.756 143 C CB -1.554 26.246 27.740 0.101 0.000 2.046 143 C HN 0.529 nan 8.230 nan 0.000 0.453 144 V N 0.799 120.730 119.914 0.029 0.000 2.255 144 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 144 V C 2.067 178.169 176.094 0.012 0.000 1.051 144 V CA 1.916 64.195 62.300 -0.036 0.000 1.018 144 V CB -0.799 30.993 31.823 -0.053 0.000 0.641 144 V HN 0.514 nan 8.190 nan 0.000 0.445 145 R N 0.465 121.004 120.500 0.066 0.000 2.340 145 R HA 0.084 4.424 4.340 -0.000 0.000 0.215 145 R C 1.527 177.944 176.300 0.195 0.000 1.017 145 R CA 0.390 56.556 56.100 0.110 0.000 1.111 145 R CB -0.351 30.002 30.300 0.087 0.000 1.049 145 R HN 0.625 nan 8.270 nan 0.000 0.490 146 N N -0.576 118.221 118.700 0.162 0.000 2.575 146 N HA -0.092 4.648 4.740 -0.000 0.000 0.258 146 N C 1.459 177.078 175.510 0.182 0.000 1.019 146 N CA 0.260 53.412 53.050 0.170 0.000 0.909 146 N CB 0.219 38.799 38.487 0.154 0.000 1.728 146 N HN 0.252 nan 8.380 nan 0.000 0.604 147 H N 0.672 119.804 119.070 0.103 0.000 2.370 147 H HA 0.233 4.789 4.556 -0.000 0.000 0.304 147 H C 2.083 177.485 175.328 0.123 0.000 1.055 147 H CA 2.063 58.181 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 0.167 nan 8.280 nan 0.000 0.533 148 C N -0.103 119.000 119.300 -0.328 0.000 2.587 148 C HA 0.075 4.535 4.460 -0.000 0.000 0.282 148 C C 1.375 176.283 174.990 -0.136 0.000 1.277 148 C CA 0.838 59.653 59.018 -0.338 0.000 1.702 148 C CB -0.424 27.120 27.740 -0.327 0.000 2.113 148 C HN 0.732 nan 8.230 nan 0.000 0.490 149 Q N 0.106 119.848 119.800 -0.097 0.000 3.394 149 Q HA 0.392 4.732 4.340 -0.000 0.000 0.285 149 Q C -0.897 175.135 176.000 0.054 0.000 0.866 149 Q CA -0.187 55.548 55.803 -0.113 0.000 0.844 149 Q CB 0.811 29.394 28.738 -0.257 0.000 1.472 149 Q HN 0.495 nan 8.270 nan 0.000 0.401 150 A N 1.015 123.928 122.820 0.155 0.000 2.569 150 A HA 0.241 4.561 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 0.852 53.002 52.037 0.187 0.000 0.978 150 A CB -0.480 18.609 19.000 0.148 0.000 1.054 150 A HN 0.658 nan 8.150 nan 0.000 0.558 151 G N 1.162 110.011 108.800 0.083 0.000 3.530 151 G HA2 0.385 4.345 3.960 -0.000 0.000 0.269 151 G HA3 0.385 4.345 3.960 -0.000 0.000 0.269 151 G C 0.459 175.124 174.900 -0.392 0.000 1.314 151 G CA 0.130 45.158 45.100 -0.119 0.000 1.441 151 G HN 0.924 nan 8.290 nan 0.000 0.595 152 H N -0.747 118.303 119.070 -0.033 0.000 2.286 152 H HA 0.092 4.648 4.556 -0.000 0.000 0.163 152 H C 0.981 176.253 175.328 -0.093 0.000 1.015 152 H CA -0.149 55.858 56.048 -0.069 0.000 1.107 152 H CB 0.276 30.011 29.762 -0.045 0.000 1.050 152 H HN 0.359 nan 8.280 nan 0.000 0.360 153 D N 0.975 121.433 120.400 0.096 0.000 2.319 153 D HA 0.196 4.836 4.640 -0.000 0.000 0.235 153 D C 0.784 177.105 176.300 0.035 0.000 1.304 153 D CA 1.220 55.261 54.000 0.068 0.000 0.894 153 D CB 1.369 42.191 40.800 0.037 0.000 1.183 153 D HN 0.561 nan 8.370 nan 0.000 0.472 154 G N -1.368 107.470 108.800 0.064 0.000 2.609 154 G HA2 0.098 4.058 3.960 -0.000 0.000 0.082 154 G HA3 0.098 4.058 3.960 -0.000 0.000 0.082 154 G C 0.672 175.457 174.900 -0.193 0.000 1.075 154 G CA 0.113 45.208 45.100 -0.009 0.000 1.172 154 G HN 0.424 nan 8.290 nan 0.000 0.532 155 V N 1.693 121.474 119.914 -0.222 0.000 2.220 155 V HA -0.058 4.062 4.120 -0.000 0.000 0.242 155 V C 2.209 177.579 176.094 -1.207 0.000 1.041 155 V CA 2.486 64.401 62.300 -0.641 0.000 0.990 155 V CB -0.871 30.723 31.823 -0.382 0.000 0.634 155 V HN 0.782 nan 8.190 nan 0.000 0.452 156 I N -1.278 118.446 120.570 -1.411 0.000 3.555 156 I HA 0.403 4.573 4.170 -0.000 0.000 0.343 156 I C -0.374 175.184 176.117 -0.932 0.000 1.426 156 I CA -0.047 60.618 61.300 -1.058 0.000 1.157 156 I CB -0.406 37.260 38.000 -0.557 0.000 1.526 156 I HN 0.260 nan 8.210 nan 0.000 0.461 157 H N 2.388 121.356 119.070 -0.169 0.000 2.782 157 H HA 0.470 5.026 4.556 -0.000 0.000 0.347 157 H C -0.582 174.705 175.328 -0.068 0.000 1.038 157 H CA -1.407 54.610 56.048 -0.053 0.000 1.255 157 H CB 1.945 31.671 29.762 -0.059 0.000 1.623 157 H HN 0.397 nan 8.280 nan 0.000 0.525 158 L N 3.951 125.226 121.223 0.087 0.000 3.147 158 L HA -0.155 4.185 4.340 -0.000 0.000 0.550 158 L C -2.436 174.406 176.870 -0.046 0.000 1.001 158 L CA -0.212 54.640 54.840 0.019 0.000 1.283 158 L CB -0.122 41.952 42.059 0.025 0.000 1.248 158 L HN 0.546 nan 8.230 nan 0.000 0.613 159 P HA 0.242 nan 4.420 nan 0.000 0.214 159 P C 1.060 178.260 177.300 -0.167 0.000 1.849 159 P CA -0.322 62.715 63.100 -0.105 0.000 1.022 159 P CB -0.173 31.475 31.700 -0.087 0.000 1.912 160 I N 0.277 120.751 120.570 -0.160 0.000 2.265 160 I HA -0.121 4.049 4.170 -0.000 0.000 0.225 160 I C 2.065 177.901 176.117 -0.468 0.000 1.061 160 I CA 0.958 62.126 61.300 -0.220 0.000 1.357 160 I CB -1.094 36.849 38.000 -0.096 0.000 1.150 160 I HN -0.085 nan 8.210 nan 0.000 0.402 161 L N 0.407 121.474 121.223 -0.260 0.000 2.675 161 L HA 0.044 4.384 4.340 -0.000 0.000 0.238 161 L C 0.862 177.706 176.870 -0.044 0.000 1.155 161 L CA 0.303 55.059 54.840 -0.140 0.000 0.881 161 L CB -0.242 41.870 42.059 0.088 0.000 1.008 161 L HN 0.285 nan 8.230 nan 0.000 0.443 162 S N -0.341 115.176 115.700 -0.304 0.000 2.399 162 S HA 0.591 5.061 4.470 -0.000 0.000 0.215 162 S C 0.401 174.787 174.600 -0.357 0.000 1.456 162 S CA 0.127 58.215 58.200 -0.186 0.000 1.199 162 S CB 0.490 63.710 63.200 0.033 0.000 1.063 162 S HN 0.546 nan 8.310 nan 0.000 0.476 163 G N 4.210 112.621 108.800 -0.648 0.000 2.261 163 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.228 163 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.228 163 G C -0.298 174.353 174.900 -0.414 0.000 2.090 163 G CA 0.062 44.968 45.100 -0.323 0.000 1.588 163 G HN 0.744 nan 8.290 nan 0.000 0.520 164 D N 1.257 121.410 120.400 -0.412 0.000 3.168 164 D HA 0.529 5.169 4.640 -0.000 0.000 0.255 164 D C 1.301 177.448 176.300 -0.255 0.000 1.314 164 D CA -0.512 53.350 54.000 -0.229 0.000 0.900 164 D CB -0.458 40.284 40.800 -0.096 0.000 1.072 164 D HN 0.307 nan 8.370 nan 0.000 0.487 165 F N 0.876 120.851 119.950 0.042 0.000 2.222 165 F HA -0.344 4.183 4.527 -0.000 0.000 0.281 165 F C 1.382 177.215 175.800 0.056 0.000 1.130 165 F CA 1.373 59.400 58.000 0.045 0.000 1.368 165 F CB -0.405 38.616 39.000 0.035 0.000 0.890 165 F HN 0.120 nan 8.300 nan 0.000 0.524 166 K N 0.361 120.854 120.400 0.154 0.000 2.535 166 K HA 0.332 4.652 4.320 -0.000 0.000 0.253 166 K C -0.076 176.579 176.600 0.091 0.000 0.953 166 K CA -0.407 55.953 56.287 0.122 0.000 0.863 166 K CB 1.691 34.252 32.500 0.101 0.000 1.111 166 K HN 0.025 nan 8.250 nan 0.000 0.431 167 L N 3.529 124.802 121.223 0.082 0.000 2.610 167 L HA 0.034 4.374 4.340 -0.000 0.000 0.232 167 L C -1.145 175.776 176.870 0.085 0.000 1.149 167 L CA 0.224 55.108 54.840 0.073 0.000 0.872 167 L CB -0.648 41.438 42.059 0.045 0.000 0.992 167 L HN 0.411 nan 8.230 nan 0.000 0.447 168 P HA -0.125 nan 4.420 nan 0.000 0.218 168 P C 0.629 177.971 177.300 0.069 0.000 1.146 168 P CA 1.395 64.549 63.100 0.090 0.000 0.813 168 P CB 0.126 31.887 31.700 0.101 0.000 0.778 169 N N -2.154 116.585 118.700 0.065 0.000 2.382 169 N HA 0.047 4.787 4.740 -0.000 0.000 0.200 169 N C 0.122 175.672 175.510 0.067 0.000 1.122 169 N CA 0.244 53.328 53.050 0.057 0.000 0.870 169 N CB 0.187 38.695 38.487 0.035 0.000 1.176 169 N HN 0.145 nan 8.380 nan 0.000 0.474 170 E N -0.017 120.234 120.200 0.084 0.000 2.175 170 E HA 0.128 4.478 4.350 -0.000 0.000 0.278 170 E C -0.041 176.648 176.600 0.148 0.000 0.969 170 E CA -0.412 56.049 56.400 0.101 0.000 0.796 170 E CB 1.372 31.127 29.700 0.093 0.000 1.104 170 E HN 0.171 nan 8.360 nan 0.000 0.395 171 H N 3.097 122.186 119.070 0.031 0.000 2.297 171 H HA -0.146 4.410 4.556 -0.000 0.000 0.289 171 H C -1.271 174.073 175.328 0.027 0.000 1.105 171 H CA 1.739 57.804 56.048 0.028 0.000 1.219 171 H CB -0.874 28.904 29.762 0.026 0.000 1.351 171 H HN 0.510 nan 8.280 nan 0.000 0.481 172 P HA 0.073 nan 4.420 nan 0.000 0.306 172 P C -0.279 177.012 177.300 -0.015 0.000 1.301 172 P CA 0.353 63.450 63.100 -0.005 0.000 0.744 172 P CB 0.477 32.196 31.700 0.031 0.000 1.400 173 T N -3.830 110.739 114.554 0.025 0.000 2.912 173 T HA 0.547 4.897 4.350 -0.000 0.000 0.288 173 T C -0.379 174.296 174.700 -0.041 0.000 1.030 173 T CA -0.963 61.143 62.100 0.010 0.000 1.020 173 T CB 1.255 70.208 68.868 0.141 0.000 1.056 173 T HN 0.173 nan 8.240 nan 0.000 0.480 174 K N 2.460 122.766 120.400 -0.157 0.000 2.316 174 K HA 0.438 4.758 4.320 -0.000 0.000 0.267 174 K C -2.811 173.657 176.600 -0.221 0.000 1.025 174 K CA -2.032 54.127 56.287 -0.213 0.000 0.896 174 K CB 1.368 33.588 32.500 -0.466 0.000 1.124 174 K HN 0.376 nan 8.250 nan 0.000 0.451 175 P HA 0.075 nan 4.420 nan 0.000 0.275 175 P C -0.824 176.362 177.300 -0.190 0.000 1.227 175 P CA -0.599 62.403 63.100 -0.163 0.000 0.781 175 P CB 0.607 32.282 31.700 -0.042 0.000 0.906 176 L N 3.313 124.362 121.223 -0.289 0.000 2.295 176 L HA 0.181 4.521 4.340 -0.000 0.000 0.288 176 L C 0.283 176.864 176.870 -0.483 0.000 1.079 176 L CA -0.114 54.576 54.840 -0.250 0.000 0.830 176 L CB -0.418 41.544 42.059 -0.162 0.000 1.200 176 L HN 0.282 nan 8.230 nan 0.000 0.438 177 D N 3.041 123.191 120.400 -0.417 0.000 2.359 177 D HA 0.131 4.771 4.640 -0.000 0.000 0.273 177 D C -1.037 175.118 176.300 -0.241 0.000 1.362 177 D CA 0.373 54.161 54.000 -0.353 0.000 1.010 177 D CB 0.120 40.839 40.800 -0.135 0.000 1.090 177 D HN 0.543 nan 8.370 nan 0.000 0.521 178 D N 0.464 120.714 120.400 -0.250 0.000 2.936 178 D HA 0.178 4.819 4.640 -0.000 0.000 0.238 178 D C 1.028 177.272 176.300 -0.095 0.000 1.248 178 D CA -0.866 53.046 54.000 -0.147 0.000 0.903 178 D CB 1.296 42.011 40.800 -0.141 0.000 1.544 178 D HN 0.130 nan 8.370 nan 0.000 0.543 179 T N -1.423 113.107 114.554 -0.040 0.000 2.635 179 T HA -0.286 4.064 4.350 -0.000 0.000 0.267 179 T C 1.051 175.756 174.700 0.008 0.000 1.040 179 T CA 1.063 63.157 62.100 -0.009 0.000 1.156 179 T CB -0.742 68.129 68.868 0.004 0.000 0.863 179 T HN 0.661 nan 8.240 nan 0.000 0.430 180 H N 4.822 123.852 119.070 -0.067 0.000 3.125 180 H HA 0.041 4.597 4.556 -0.000 0.000 0.310 180 H C -2.342 172.960 175.328 -0.044 0.000 0.980 180 H CA -1.484 54.527 56.048 -0.062 0.000 1.422 180 H CB 0.427 30.129 29.762 -0.100 0.000 1.432 180 H HN 0.136 nan 8.280 nan 0.000 0.577 181 P HA -0.089 nan 4.420 nan 0.000 0.250 181 P C -0.254 177.124 177.300 0.130 0.000 1.161 181 P CA 0.766 63.813 63.100 -0.088 0.000 0.863 181 P CB -0.506 31.119 31.700 -0.124 0.000 0.827 182 H N 0.715 119.805 119.070 0.034 0.000 2.731 182 H HA -0.177 4.379 4.556 -0.000 0.000 0.305 182 H C 0.542 175.962 175.328 0.154 0.000 1.132 182 H CA 1.031 57.136 56.048 0.096 0.000 1.148 182 H CB -1.105 28.741 29.762 0.140 0.000 1.379 182 H HN 0.625 nan 8.280 nan 0.000 0.398 183 D N 0.641 121.103 120.400 0.103 0.000 2.490 183 D HA -0.025 4.615 4.640 -0.000 0.000 0.255 183 D C 0.030 176.303 176.300 -0.045 0.000 1.248 183 D CA -0.096 53.904 54.000 0.001 0.000 0.887 183 D CB 0.005 40.727 40.800 -0.130 0.000 0.978 183 D HN 0.131 nan 8.370 nan 0.000 0.491 184 K N 1.037 121.398 120.400 -0.066 0.000 1.948 184 K HA 0.041 4.361 4.320 -0.000 0.000 0.231 184 K C 0.036 176.557 176.600 -0.132 0.000 1.136 184 K CA -0.034 56.132 56.287 -0.201 0.000 1.185 184 K CB 0.107 32.352 32.500 -0.423 0.000 1.090 184 K HN 0.213 nan 8.250 nan 0.000 0.302 185 V N 1.094 120.941 119.914 -0.112 0.000 2.299 185 V HA 0.235 4.355 4.120 -0.000 0.000 0.255 185 V C 0.026 176.024 176.094 -0.160 0.000 1.100 185 V CA -0.896 61.350 62.300 -0.090 0.000 0.938 185 V CB 0.012 31.819 31.823 -0.027 0.000 1.139 185 V HN 0.344 nan 8.190 nan 0.000 0.490 186 L N 5.173 126.215 121.223 -0.302 0.000 2.451 186 L HA 0.211 4.551 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 0.901 55.520 54.840 -0.369 0.000 1.132 186 L CB -0.490 41.154 42.059 -0.692 0.000 1.361 186 L HN 0.770 nan 8.230 nan 0.000 0.438 187 T N 2.850 117.251 114.554 -0.255 0.000 2.822 187 T HA 0.030 4.380 4.350 -0.000 0.000 0.288 187 T C 0.949 175.552 174.700 -0.161 0.000 0.991 187 T CA -0.117 61.859 62.100 -0.207 0.000 1.176 187 T CB -0.069 68.607 68.868 -0.320 0.000 0.951 187 T HN 0.404 nan 8.240 nan 0.000 0.526 188 R N 1.075 121.537 120.500 -0.062 0.000 2.827 188 R HA 0.168 4.508 4.340 -0.000 0.000 0.269 188 R C 0.915 177.195 176.300 -0.032 0.000 1.048 188 R CA -0.575 55.499 56.100 -0.042 0.000 1.173 188 R CB 0.222 30.506 30.300 -0.027 0.000 1.070 188 R HN 0.771 nan 8.270 nan 0.000 0.498 189 C N 3.164 122.458 119.300 -0.010 0.000 2.657 189 C HA 0.097 4.557 4.460 -0.000 0.000 0.420 189 C C -0.998 174.028 174.990 0.060 0.000 1.323 189 C CA -1.608 57.432 59.018 0.037 0.000 1.894 189 C CB 0.128 27.914 27.740 0.077 0.000 2.681 189 C HN 0.622 nan 8.230 nan 0.000 0.613 190 P HA -0.137 nan 4.420 nan 0.000 0.216 190 P C 1.343 178.690 177.300 0.078 0.000 1.153 190 P CA 1.818 64.960 63.100 0.071 0.000 0.858 190 P CB -0.039 31.707 31.700 0.076 0.000 0.789 191 K N -0.983 119.470 120.400 0.089 0.000 2.211 191 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 191 K C 1.849 178.523 176.600 0.124 0.000 1.050 191 K CA 1.238 57.581 56.287 0.093 0.000 0.945 191 K CB -1.570 30.978 32.500 0.079 0.000 0.732 191 K HN 0.196 nan 8.250 nan 0.000 0.451 192 T N -0.046 114.617 114.554 0.182 0.000 2.918 192 T HA -0.112 4.238 4.350 -0.000 0.000 0.271 192 T C 1.511 176.291 174.700 0.134 0.000 1.104 192 T CA 1.290 63.521 62.100 0.217 0.000 1.114 192 T CB -0.285 68.662 68.868 0.133 0.000 0.855 192 T HN 0.510 nan 8.240 nan 0.000 0.518 193 G N 0.750 109.608 108.800 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 45.489 45.100 0.079 0.000 0.769 193 G HN 0.570 nan 8.290 nan 0.000 0.516 194 L N 1.293 122.566 121.223 0.085 0.000 2.277 194 L HA 0.757 5.097 4.340 -0.000 0.000 0.284 194 L C -0.461 176.447 176.870 0.064 0.000 1.028 194 L CA -0.727 54.164 54.840 0.084 0.000 0.835 194 L CB 1.249 43.377 42.059 0.115 0.000 1.215 194 L HN 0.170 nan 8.230 nan 0.000 0.425 195 L N 6.484 127.739 121.223 0.054 0.000 2.288 195 L HA 0.410 4.750 4.340 -0.000 0.000 0.283 195 L C -0.196 176.693 176.870 0.031 0.000 1.072 195 L CA 0.448 55.310 54.840 0.037 0.000 0.862 195 L CB 0.432 42.514 42.059 0.038 0.000 1.245 195 L HN 0.489 nan 8.230 nan 0.000 0.432 196 L N 2.275 123.511 121.223 0.022 0.000 2.400 196 L HA 0.631 4.971 4.340 -0.000 0.000 0.264 196 L C -0.135 176.748 176.870 0.023 0.000 1.061 196 L CA -0.933 53.916 54.840 0.015 0.000 0.799 196 L CB 1.825 43.881 42.059 -0.005 0.000 1.240 196 L HN 0.089 nan 8.230 nan 0.000 0.461 197 V N -0.043 119.887 119.914 0.026 0.000 2.495 197 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 197 V C -1.076 175.059 176.094 0.070 0.000 1.031 197 V CA -0.425 61.888 62.300 0.022 0.000 0.871 197 V CB 1.535 33.360 31.823 0.003 0.000 0.988 197 V HN 0.872 nan 8.190 nan 0.000 0.432 198 H N 2.480 121.546 119.070 -0.007 0.000 2.786 198 H HA 0.443 4.999 4.556 -0.000 0.000 0.284 198 H C -0.317 175.043 175.328 0.054 0.000 1.104 198 H CA -0.746 55.308 56.048 0.011 0.000 1.339 198 H CB 0.699 30.454 29.762 -0.011 0.000 1.427 198 H HN 0.531 nan 8.280 nan 0.000 0.497 199 D N 4.624 125.063 120.400 0.066 0.000 2.368 199 D HA -0.057 4.583 4.640 -0.000 0.000 0.268 199 D C 0.073 176.512 176.300 0.231 0.000 1.298 199 D CA 0.223 54.316 54.000 0.155 0.000 0.938 199 D CB 0.682 41.718 40.800 0.393 0.000 1.101 199 D HN 0.777 nan 8.370 nan 0.000 0.509 200 T N 1.908 116.543 114.554 0.135 0.000 3.462 200 T HA 0.051 4.401 4.350 -0.000 0.000 0.257 200 T C 1.429 176.307 174.700 0.297 0.000 1.015 200 T CA -0.318 61.919 62.100 0.228 0.000 1.135 200 T CB -0.375 68.665 68.868 0.287 0.000 1.061 200 T HN 0.424 nan 8.240 nan 0.000 0.772 201 H N 1.931 121.008 119.070 0.012 0.000 2.472 201 H HA -0.029 4.527 4.556 -0.000 0.000 0.296 201 H C 1.082 176.403 175.328 -0.012 0.000 1.120 201 H CA 0.752 56.714 56.048 -0.144 0.000 1.250 201 H CB 0.223 29.789 29.762 -0.327 0.000 1.366 201 H HN 0.783 nan 8.280 nan 0.000 0.524 202 A N 0.661 123.619 122.820 0.229 0.000 2.476 202 A HA 0.234 4.554 4.320 -0.000 0.000 0.280 202 A C -1.456 176.398 177.584 0.449 0.000 1.081 202 A CA -0.617 51.575 52.037 0.258 0.000 0.753 202 A CB 0.652 19.743 19.000 0.150 0.000 1.248 202 A HN 0.322 nan 8.150 nan 0.000 0.424 203 H N 2.408 121.674 119.070 0.327 0.000 2.746 203 H HA 0.716 5.272 4.556 -0.000 0.000 0.269 203 H C 0.356 175.741 175.328 0.095 0.000 1.248 203 H CA 0.582 56.808 56.048 0.296 0.000 1.258 203 H CB 0.625 30.666 29.762 0.464 0.000 1.441 203 H HN 0.891 nan 8.280 nan 0.000 0.508 204 A N 2.707 125.447 122.820 -0.134 0.000 2.665 204 A HA 0.078 4.398 4.320 -0.000 0.000 0.166 204 A C 0.945 178.467 177.584 -0.103 0.000 1.431 204 A CA 0.317 52.102 52.037 -0.420 0.000 1.883 204 A CB -0.479 18.025 19.000 -0.827 0.000 1.829 204 A HN 0.611 nan 8.150 nan 0.000 0.825 205 T N -2.093 112.535 114.554 0.123 0.000 2.914 205 T HA 0.608 4.958 4.350 -0.000 0.000 0.313 205 T C 1.362 176.178 174.700 0.194 0.000 1.137 205 T CA 0.756 62.981 62.100 0.208 0.000 0.946 205 T CB 0.701 69.742 68.868 0.288 0.000 1.558 205 T HN 1.351 nan 8.240 nan 0.000 0.565 206 A N -0.064 122.838 122.820 0.136 0.000 2.119 206 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 206 A C 2.441 180.078 177.584 0.088 0.000 1.152 206 A CA 1.635 53.730 52.037 0.097 0.000 0.708 206 A CB -1.525 17.511 19.000 0.060 0.000 0.805 206 A HN 1.773 nan 8.150 nan 0.000 0.460 207 V N -2.813 117.158 119.914 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 0.019 0.000 1.963 207 V CA 2.819 65.146 62.300 0.045 0.000 3.070 207 V CB -2.164 29.677 31.823 0.028 0.000 0.949 207 V HN 0.621 nan 8.190 nan 0.000 0.751 208 V N 1.296 121.210 119.914 0.001 0.000 2.469 208 V HA -0.122 3.998 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 3.319 65.604 62.300 -0.025 0.000 1.066 208 V CB -0.912 30.873 31.823 -0.063 0.000 0.667 208 V HN 1.221 nan 8.190 nan 0.000 0.461 209 A N -0.233 122.603 122.820 0.027 0.000 1.917 209 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 209 A C 2.371 180.012 177.584 0.094 0.000 1.182 209 A CA 2.978 55.050 52.037 0.059 0.000 0.633 209 A CB -1.142 17.933 19.000 0.124 0.000 0.819 209 A HN 0.634 nan 8.150 nan 0.000 0.448 210 T N -0.022 114.609 114.554 0.129 0.000 2.732 210 T HA 0.111 4.461 4.350 -0.000 0.000 0.261 210 T C 2.242 177.027 174.700 0.142 0.000 1.040 210 T CA 1.482 63.687 62.100 0.175 0.000 1.145 210 T CB -0.817 68.166 68.868 0.192 0.000 0.866 210 T HN 0.639 nan 8.240 nan 0.000 0.427 211 A N 2.076 124.943 122.820 0.077 0.000 1.903 211 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 211 A C 2.676 180.274 177.584 0.024 0.000 1.191 211 A CA 2.405 54.464 52.037 0.036 0.000 0.638 211 A CB -1.378 17.620 19.000 -0.003 0.000 0.823 211 A HN 0.601 nan 8.150 nan 0.000 0.451 212 A N -0.607 122.215 122.820 0.004 0.000 1.841 212 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 212 A C 2.483 180.071 177.584 0.006 0.000 1.195 212 A CA 2.780 54.812 52.037 -0.008 0.000 0.611 212 A CB -1.614 17.364 19.000 -0.037 0.000 0.835 212 A HN 0.917 nan 8.150 nan 0.000 0.443 213 T N -1.482 113.043 114.554 -0.047 0.000 2.778 213 T HA -0.269 4.081 4.350 -0.000 0.000 0.269 213 T C 1.921 176.701 174.700 0.132 0.000 1.050 213 T CA 1.577 63.660 62.100 -0.028 0.000 1.137 213 T CB -0.541 68.102 68.868 -0.374 0.000 0.860 213 T HN 0.508 nan 8.240 nan 0.000 0.468 214 R N 1.671 122.285 120.500 0.190 0.000 2.139 214 R HA -0.088 4.252 4.340 -0.000 0.000 0.243 214 R C 2.546 178.897 176.300 0.086 0.000 1.145 214 R CA 1.566 57.778 56.100 0.187 0.000 0.976 214 R CB -0.853 29.491 30.300 0.073 0.000 0.866 214 R HN 0.549 nan 8.270 nan 0.000 0.449 215 A N 1.264 124.133 122.820 0.081 0.000 2.121 215 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 215 A C 1.971 179.673 177.584 0.196 0.000 1.154 215 A CA 1.212 53.304 52.037 0.093 0.000 0.679 215 A CB -0.550 18.513 19.000 0.105 0.000 0.795 215 A HN 0.574 nan 8.150 nan 0.000 0.458 216 I N -2.096 118.591 120.570 0.195 0.000 2.614 216 I HA -0.147 4.023 4.170 -0.000 0.000 0.258 216 I C 1.907 178.102 176.117 0.130 0.000 1.189 216 I CA 1.312 62.714 61.300 0.171 0.000 1.462 216 I CB -0.530 37.423 38.000 -0.078 0.000 1.092 216 I HN 0.231 nan 8.210 nan 0.000 0.442 217 L N 0.136 121.420 121.223 0.102 0.000 1.989 217 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 217 L C 2.512 179.422 176.870 0.066 0.000 1.071 217 L CA 2.183 57.068 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 0.243 nan 8.230 nan 0.000 0.431 218 M N -0.943 118.683 119.600 0.043 0.000 2.082 218 M HA -0.253 4.227 4.480 -0.000 0.000 0.258 218 M C 2.159 178.475 176.300 0.027 0.000 1.069 218 M CA 1.736 57.039 55.300 0.005 0.000 1.102 218 M CB -1.237 31.333 32.600 -0.050 0.000 1.336 218 M HN 0.287 nan 8.290 nan 0.000 0.404 219 H N 0.698 119.783 119.070 0.026 0.000 2.296 219 H HA -0.212 4.344 4.556 -0.000 0.000 0.291 219 H C 1.767 177.117 175.328 0.036 0.000 1.074 219 H CA 2.245 58.310 56.048 0.029 0.000 1.176 219 H CB -0.882 28.880 29.762 0.001 0.000 1.357 219 H HN 0.388 nan 8.280 nan 0.000 0.520 220 D N 0.630 121.125 120.400 0.158 0.000 2.203 220 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 220 D C 2.525 178.876 176.300 0.086 0.000 0.997 220 D CA 0.666 54.720 54.000 0.089 0.000 0.863 220 D CB -0.425 40.403 40.800 0.047 0.000 0.928 220 D HN 0.316 nan 8.370 nan 0.000 0.458 221 L N -0.106 121.165 121.223 0.081 0.000 2.023 221 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 221 L C 2.375 179.299 176.870 0.090 0.000 1.073 221 L CA 0.749 55.628 54.840 0.064 0.000 0.745 221 L CB -0.170 41.913 42.059 0.039 0.000 0.900 221 L HN 0.001 nan 8.230 nan 0.000 0.435 222 L N -1.736 119.561 121.223 0.124 0.000 2.509 222 L HA -0.002 4.338 4.340 -0.000 0.000 0.222 222 L C 2.186 179.293 176.870 0.395 0.000 1.123 222 L CA 0.239 55.206 54.840 0.212 0.000 0.856 222 L CB -0.626 41.539 42.059 0.177 0.000 0.985 222 L HN 0.223 nan 8.230 nan 0.000 0.456 223 T N -1.313 113.407 114.554 0.276 0.000 2.755 223 T HA -0.101 4.249 4.350 -0.000 0.000 0.251 223 T C 1.427 176.250 174.700 0.205 0.000 1.044 223 T CA 1.213 63.479 62.100 0.277 0.000 1.154 223 T CB 0.025 68.993 68.868 0.168 0.000 0.866 223 T HN 0.107 nan 8.240 nan 0.000 0.416 224 S N -0.109 115.666 115.700 0.126 0.000 2.438 224 S HA 0.575 5.045 4.470 -0.000 0.000 0.227 224 S C 1.128 175.763 174.600 0.058 0.000 1.265 224 S CA 0.439 58.686 58.200 0.080 0.000 1.265 224 S CB -1.144 62.093 63.200 0.061 0.000 0.987 224 S HN 0.594 nan 8.310 nan 0.000 0.502 225 A N 1.579 124.437 122.820 0.064 0.000 1.692 225 A HA -0.232 4.088 4.320 -0.000 0.000 0.227 225 A C 0.517 178.122 177.584 0.035 0.000 0.391 225 A CA 1.648 53.710 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 0.621 nan 8.150 nan 0.000 0.714 226 N N -1.502 117.219 118.700 0.035 0.000 2.367 226 N HA 0.524 5.264 4.740 -0.000 0.000 0.278 226 N C -0.684 174.847 175.510 0.036 0.000 1.117 226 N CA 0.235 53.304 53.050 0.032 0.000 0.867 226 N CB 1.941 40.442 38.487 0.023 0.000 1.649 226 N HN 1.082 nan 8.380 nan 0.000 0.479 227 A N 1.734 124.577 122.820 0.038 0.000 2.541 227 A HA 0.044 4.364 4.320 -0.000 0.000 0.293 227 A C -0.003 177.605 177.584 0.041 0.000 1.307 227 A CA 0.196 52.259 52.037 0.043 0.000 0.978 227 A CB -0.642 18.388 19.000 0.050 0.000 1.111 227 A HN 0.538 nan 8.150 nan 0.000 0.535 228 D N 3.042 123.463 120.400 0.036 0.000 2.342 228 D HA 0.280 4.920 4.640 -0.000 0.000 0.260 228 D C 0.755 177.080 176.300 0.041 0.000 1.278 228 D CA 0.937 54.957 54.000 0.034 0.000 0.910 228 D CB 0.076 40.892 40.800 0.027 0.000 1.079 228 D HN 0.672 nan 8.370 nan 0.000 0.496 229 D N 2.485 122.912 120.400 0.045 0.000 4.400 229 D HA -0.362 4.278 4.640 -0.000 0.000 0.247 229 D C 1.474 177.821 176.300 0.079 0.000 1.182 229 D CA 2.610 56.643 54.000 0.055 0.000 2.203 229 D CB -1.242 39.584 40.800 0.044 0.000 1.203 229 D HN 0.662 nan 8.370 nan 0.000 0.438 230 G N -0.413 108.436 108.800 0.081 0.000 2.774 230 G HA2 -0.549 3.411 3.960 -0.000 0.000 0.342 230 G HA3 -0.549 3.411 3.960 -0.000 0.000 0.342 230 G C 0.868 175.853 174.900 0.142 0.000 1.185 230 G CA 1.743 46.909 45.100 0.111 0.000 0.956 230 G HN 0.628 nan 8.290 nan 0.000 0.561 231 H N 1.001 120.123 119.070 0.086 0.000 2.426 231 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 231 H C 2.640 178.014 175.328 0.077 0.000 1.107 231 H CA 2.392 58.496 56.048 0.093 0.000 1.298 231 H CB -0.096 29.708 29.762 0.069 0.000 1.377 231 H HN 0.506 nan 8.280 nan 0.000 0.519 232 Q N 0.236 120.090 119.800 0.090 0.000 2.173 232 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 232 Q C 2.157 178.152 176.000 -0.009 0.000 0.989 232 Q CA 1.887 57.717 55.803 0.044 0.000 0.872 232 Q CB -0.284 28.486 28.738 0.054 0.000 0.909 232 Q HN 0.589 nan 8.270 nan 0.000 0.420 233 A N 0.417 123.232 122.820 -0.009 0.000 1.887 233 A HA -0.004 4.316 4.320 -0.000 0.000 0.212 233 A C 2.133 179.680 177.584 -0.063 0.000 1.198 233 A CA 0.673 52.696 52.037 -0.023 0.000 0.628 233 A CB -0.318 18.698 19.000 0.026 0.000 0.847 233 A HN 0.363 nan 8.150 nan 0.000 0.449 234 R N 0.844 121.321 120.500 -0.039 0.000 2.170 234 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 234 R C 2.521 178.683 176.300 -0.230 0.000 1.145 234 R CA 1.645 57.741 56.100 -0.007 0.000 0.984 234 R CB -0.410 29.988 30.300 0.163 0.000 0.869 234 R HN 0.739 nan 8.270 nan 0.000 0.455 235 S N 0.761 116.153 115.700 -0.513 0.000 2.343 235 S HA -0.158 4.312 4.470 -0.000 0.000 0.219 235 S C 2.267 176.788 174.600 -0.131 0.000 1.033 235 S CA 0.999 58.972 58.200 -0.379 0.000 1.014 235 S CB -0.515 62.560 63.200 -0.208 0.000 0.915 235 S HN 0.372 nan 8.310 nan 0.000 0.435 236 A N 1.237 123.988 122.820 -0.115 0.000 1.858 236 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 236 A C 2.582 180.070 177.584 -0.160 0.000 1.190 236 A CA 1.589 53.566 52.037 -0.100 0.000 0.617 236 A CB -1.719 17.229 19.000 -0.086 0.000 0.827 236 A HN 0.728 nan 8.150 nan 0.000 0.443 237 C N -2.236 116.910 119.300 -0.257 0.000 2.382 237 C HA -0.170 4.290 4.460 -0.000 0.000 0.274 237 C C 0.737 175.254 174.990 -0.788 0.000 1.180 237 C CA 0.606 59.299 59.018 -0.542 0.000 1.799 237 C CB -1.639 25.661 27.740 -0.734 0.000 2.094 237 C HN 0.552 nan 8.230 nan 0.000 0.468 238 Y N 0.017 120.272 120.300 -0.075 0.000 2.328 238 Y HA 0.481 5.031 4.550 -0.000 0.000 0.337 238 Y C 0.966 176.851 175.900 -0.025 0.000 0.966 238 Y CA -0.410 57.656 58.100 -0.057 0.000 1.136 238 Y CB 0.109 38.529 38.460 -0.067 0.000 1.170 238 Y HN 0.219 nan 8.280 nan 0.000 0.470 239 G N 5.572 114.422 108.800 0.083 0.000 2.635 239 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.264 239 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.264 239 G C -2.491 172.460 174.900 0.085 0.000 0.583 239 G CA -0.892 44.250 45.100 0.071 0.000 1.071 239 G HN 0.408 nan 8.290 nan 0.000 0.270 240 P HA 0.272 nan 4.420 nan 0.000 0.271 240 P C 0.007 177.349 177.300 0.071 0.000 1.233 240 P CA 0.059 63.212 63.100 0.088 0.000 0.764 240 P CB 0.971 32.733 31.700 0.104 0.000 0.825 241 A N 5.028 127.888 122.820 0.066 0.000 2.444 241 A HA 0.311 4.631 4.320 -0.000 0.000 0.287 241 A C -0.635 176.956 177.584 0.012 0.000 1.195 241 A CA -0.091 51.959 52.037 0.022 0.000 0.858 241 A CB -1.010 18.009 19.000 0.031 0.000 1.117 241 A HN 0.576 nan 8.150 nan 0.000 0.521 242 F N 5.550 125.366 119.950 -0.224 0.000 2.529 242 F HA 0.435 4.962 4.527 -0.000 0.000 0.320 242 F C 0.419 176.069 175.800 -0.249 0.000 1.118 242 F CA -0.162 57.673 58.000 -0.274 0.000 0.915 242 F CB 1.193 39.927 39.000 -0.443 0.000 1.161 242 F HN 0.980 nan 8.300 nan 0.000 0.445 243 N N 4.939 123.251 118.700 -0.647 0.000 5.411 243 N HA -0.298 4.442 4.740 -0.000 0.000 0.369 243 N C 0.420 175.824 175.510 -0.177 0.000 1.223 243 N CA 0.527 53.359 53.050 -0.364 0.000 2.614 243 N CB -0.450 37.939 38.487 -0.163 0.000 0.550 243 N HN 0.884 nan 8.380 nan 0.000 0.736 244 N N 0.867 119.487 118.700 -0.133 0.000 2.320 244 N HA -0.293 4.447 4.740 -0.000 0.000 0.202 244 N C 1.020 176.496 175.510 -0.057 0.000 0.950 244 N CA 2.731 55.732 53.050 -0.083 0.000 0.944 244 N CB -0.614 37.836 38.487 -0.062 0.000 1.044 244 N HN 0.822 nan 8.380 nan 0.000 0.563 245 L N -0.327 120.871 121.223 -0.042 0.000 3.634 245 L HA -0.165 4.175 4.340 -0.000 0.000 0.423 245 L C -0.783 176.112 176.870 0.041 0.000 1.253 245 L CA 1.506 56.343 54.840 -0.006 0.000 0.885 245 L CB -2.416 39.611 42.059 -0.052 0.000 1.789 245 L HN 0.429 nan 8.230 nan 0.000 0.904 246 T N -0.626 113.874 114.554 -0.090 0.000 2.906 246 T HA 0.508 4.858 4.350 -0.000 0.000 0.302 246 T C 0.156 174.712 174.700 -0.240 0.000 1.002 246 T CA -0.624 61.290 62.100 -0.310 0.000 0.988 246 T CB 0.408 69.206 68.868 -0.116 0.000 0.972 246 T HN 0.042 nan 8.240 nan 0.000 0.447 247 F N 1.704 121.575 119.950 -0.133 0.000 2.084 247 F HA -0.027 4.500 4.527 -0.000 0.000 0.121 247 F C 0.992 176.799 175.800 0.011 0.000 1.059 247 F CA 0.006 57.979 58.000 -0.045 0.000 0.676 247 F CB -1.319 37.628 39.000 -0.088 0.000 0.559 247 F HN 0.698 nan 8.300 nan 0.000 0.758 248 A N 1.430 124.300 122.820 0.084 0.000 2.515 248 A HA 0.625 4.945 4.320 -0.000 0.000 0.298 248 A C 0.808 178.202 177.584 -0.317 0.000 1.059 248 A CA -0.749 51.256 52.037 -0.055 0.000 0.698 248 A CB 0.441 19.431 19.000 -0.016 0.000 1.289 248 A HN 1.082 nan 8.150 nan 0.000 0.404 249 C N 1.240 120.209 119.300 -0.552 0.000 2.170 249 C HA -0.384 4.076 4.460 -0.000 0.000 0.240 249 C C 2.048 176.902 174.990 -0.226 0.000 1.059 249 C CA 2.624 61.265 59.018 -0.628 0.000 1.810 249 C CB -1.737 25.913 27.740 -0.149 0.000 1.640 249 C HN 2.211 nan 8.230 nan 0.000 0.374 250 H N 1.556 120.596 119.070 -0.049 0.000 5.313 250 H HA -0.298 4.258 4.556 -0.000 0.000 0.082 250 H C 1.289 176.548 175.328 -0.115 0.000 0.544 250 H CA 2.872 58.920 56.048 0.001 0.000 1.119 250 H CB -1.502 28.308 29.762 0.081 0.000 0.611 250 H HN 1.318 nan 8.280 nan 0.000 0.638 251 S N -2.250 113.392 115.700 -0.097 0.000 4.112 251 S HA -0.328 4.142 4.470 -0.000 0.000 0.602 251 S C 1.644 176.072 174.600 -0.285 0.000 1.939 251 S CA 3.938 62.057 58.200 -0.134 0.000 4.230 251 S CB -1.850 61.330 63.200 -0.034 0.000 0.245 251 S HN 2.000 nan 8.310 nan 0.000 0.530 252 T N -0.857 113.564 114.554 -0.221 0.000 13.950 252 T HA -0.440 3.910 4.350 -0.000 0.000 0.419 252 T C 1.514 176.085 174.700 -0.215 0.000 1.441 252 T CA 2.584 64.533 62.100 -0.252 0.000 2.339 252 T CB -2.139 66.500 68.868 -0.381 0.000 2.770 252 T HN 1.741 nan 8.240 nan 0.000 0.374 253 C N 3.502 122.635 119.300 -0.278 0.000 2.436 253 C HA 0.356 4.816 4.460 -0.000 0.000 0.277 253 C C 3.546 178.410 174.990 -0.210 0.000 1.241 253 C CA 2.503 61.397 59.018 -0.207 0.000 1.721 253 C CB -1.982 25.646 27.740 -0.187 0.000 2.043 253 C HN 1.104 nan 8.230 nan 0.000 0.472 254 A N -0.181 122.449 122.820 -0.317 0.000 2.019 254 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 254 A C 2.271 179.691 177.584 -0.274 0.000 1.164 254 A CA 2.072 53.898 52.037 -0.353 0.000 0.644 254 A CB -0.743 17.846 19.000 -0.685 0.000 0.805 254 A HN 0.667 nan 8.150 nan 0.000 0.449 255 S N -0.076 115.504 115.700 -0.200 0.000 2.419 255 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 255 S C 1.126 175.722 174.600 -0.007 0.000 1.016 255 S CA 1.696 59.843 58.200 -0.089 0.000 0.974 255 S CB -0.248 62.931 63.200 -0.035 0.000 0.786 255 S HN 0.761 nan 8.310 nan 0.000 0.492 256 D N 0.124 120.512 120.400 -0.020 0.000 3.032 256 D HA 0.207 4.847 4.640 -0.000 0.000 0.280 256 D C 1.742 178.083 176.300 0.069 0.000 1.381 256 D CA 0.185 54.250 54.000 0.108 0.000 1.068 256 D CB -0.326 40.539 40.800 0.109 0.000 1.148 256 D HN 0.048 nan 8.370 nan 0.000 0.401 257 M N 1.620 121.219 119.600 -0.001 0.000 2.399 257 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 257 M C 1.944 178.196 176.300 -0.079 0.000 1.067 257 M CA 2.269 57.555 55.300 -0.023 0.000 1.084 257 M CB -0.525 32.053 32.600 -0.036 0.000 1.252 257 M HN 0.074 nan 8.290 nan 0.000 0.454 258 A N -1.419 121.321 122.820 -0.134 0.000 1.978 258 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 258 A C 2.182 179.626 177.584 -0.233 0.000 1.170 258 A CA 2.126 54.069 52.037 -0.157 0.000 0.636 258 A CB -1.301 17.605 19.000 -0.157 0.000 0.810 258 A HN 0.836 nan 8.150 nan 0.000 0.448 259 H N -0.506 118.264 119.070 -0.501 0.000 2.256 259 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 259 H C 1.759 176.573 175.328 -0.857 0.000 1.071 259 H CA 1.991 57.571 56.048 -0.782 0.000 1.280 259 H CB -0.701 28.381 29.762 -1.132 0.000 1.370 259 H HN 0.501 nan 8.280 nan 0.000 0.490 260 F N 0.686 120.668 119.950 0.054 0.000 2.128 260 F HA -0.047 4.480 4.527 -0.000 0.000 0.295 260 F C 2.071 177.859 175.800 -0.019 0.000 1.100 260 F CA 1.095 59.084 58.000 -0.019 0.000 1.260 260 F CB -0.366 38.590 39.000 -0.073 0.000 1.009 260 F HN 0.150 nan 8.300 nan 0.000 0.476 261 D N -0.699 119.724 120.400 0.040 0.000 2.371 261 D HA -0.095 4.545 4.640 -0.000 0.000 0.234 261 D C 1.823 178.081 176.300 -0.069 0.000 1.049 261 D CA 0.254 54.250 54.000 -0.007 0.000 0.907 261 D CB -0.328 40.457 40.800 -0.025 0.000 0.891 261 D HN 0.260 nan 8.370 nan 0.000 0.531 262 C N -0.399 118.857 119.300 -0.073 0.000 2.429 262 C HA 0.042 4.502 4.460 -0.000 0.000 0.277 262 C C 2.242 177.200 174.990 -0.052 0.000 1.262 262 C CA 1.367 60.335 59.018 -0.084 0.000 1.733 262 C CB -0.886 26.783 27.740 -0.118 0.000 2.010 262 C HN 0.520 nan 8.230 nan 0.000 0.483 263 G N -2.902 105.889 108.800 -0.015 0.000 2.613 263 G HA2 0.182 4.142 3.960 -0.000 0.000 0.218 263 G HA3 0.182 4.142 3.960 -0.000 0.000 0.218 263 G C 0.856 175.800 174.900 0.072 0.000 1.508 263 G CA 0.953 46.074 45.100 0.034 0.000 0.788 263 G HN 0.549 nan 8.290 nan 0.000 0.603 264 Q N -0.548 119.309 119.800 0.095 0.000 1.901 264 Q HA -0.371 3.969 4.340 -0.000 0.000 0.222 264 Q C 2.003 178.070 176.000 0.111 0.000 2.805 264 Q CA 2.633 58.504 55.803 0.114 0.000 0.387 264 Q CB -1.035 27.773 28.738 0.117 0.000 0.556 264 Q HN 0.493 nan 8.270 nan 0.000 0.493 265 I N -0.866 119.787 120.570 0.138 0.000 2.623 265 I HA -0.188 3.982 4.170 -0.000 0.000 0.214 265 I C 2.244 178.448 176.117 0.145 0.000 1.055 265 I CA 1.007 62.397 61.300 0.150 0.000 1.386 265 I CB -0.548 37.581 38.000 0.214 0.000 1.217 265 I HN 0.230 nan 8.210 nan 0.000 0.405 266 V N 1.029 121.061 119.914 0.198 0.000 2.469 266 V HA -0.201 3.919 4.120 -0.000 0.000 0.251 266 V C 2.052 178.229 176.094 0.139 0.000 1.064 266 V CA 1.848 64.245 62.300 0.163 0.000 1.066 266 V CB -1.529 30.431 31.823 0.228 0.000 0.667 266 V HN 0.930 nan 8.190 nan 0.000 0.461 267 G N 0.101 108.985 108.800 0.139 0.000 2.480 267 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 267 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 267 G C 0.152 175.119 174.900 0.113 0.000 1.073 267 G CA 0.761 45.930 45.100 0.114 0.000 0.643 267 G HN 0.498 nan 8.290 nan 0.000 0.525 268 L N 0.601 121.898 121.223 0.123 0.000 2.334 268 L HA 0.753 5.093 4.340 -0.000 0.000 0.276 268 L C -0.840 176.115 176.870 0.141 0.000 1.014 268 L CA -0.920 53.993 54.840 0.123 0.000 0.815 268 L CB 2.035 44.159 42.059 0.108 0.000 1.268 268 L HN 0.110 nan 8.230 nan 0.000 0.428 269 D N 2.713 123.197 120.400 0.140 0.000 2.788 269 D HA 0.609 5.249 4.640 -0.000 0.000 0.247 269 D C -1.456 174.927 176.300 0.137 0.000 1.236 269 D CA -0.208 53.899 54.000 0.177 0.000 0.898 269 D CB 1.958 42.876 40.800 0.196 0.000 1.401 269 D HN 0.178 nan 8.370 nan 0.000 0.549 270 L N 2.767 124.085 121.223 0.158 0.000 2.354 270 L HA 0.519 4.859 4.340 -0.000 0.000 0.269 270 L C -0.782 176.123 176.870 0.058 0.000 1.005 270 L CA -0.659 54.230 54.840 0.081 0.000 0.819 270 L CB 2.274 44.382 42.059 0.080 0.000 1.311 270 L HN 0.439 nan 8.230 nan 0.000 0.423 271 H N 0.312 119.296 119.070 -0.142 0.000 2.589 271 H HA 0.508 5.064 4.556 -0.000 0.000 0.351 271 H C 0.099 175.435 175.328 0.014 0.000 1.074 271 H CA -0.546 55.453 56.048 -0.082 0.000 1.203 271 H CB 1.701 31.352 29.762 -0.186 0.000 1.558 271 H HN 0.314 nan 8.280 nan 0.000 0.522 272 V N 0.387 120.363 119.914 0.102 0.000 3.605 272 V HA 0.360 4.480 4.120 -0.000 0.000 0.284 272 V C 0.195 176.383 176.094 0.157 0.000 1.386 272 V CA -0.136 62.246 62.300 0.135 0.000 1.053 272 V CB 0.320 32.179 31.823 0.060 0.000 0.857 272 V HN 0.482 nan 8.190 nan 0.000 0.436 273 E N 3.065 123.360 120.200 0.158 0.000 2.283 273 E HA 0.404 4.754 4.350 -0.000 0.000 0.278 273 E C -2.714 173.809 176.600 -0.128 0.000 1.027 273 E CA -2.491 53.939 56.400 0.049 0.000 0.843 273 E CB 0.733 30.417 29.700 -0.025 0.000 1.062 273 E HN 0.228 nan 8.360 nan 0.000 0.401 274 P HA -0.108 nan 4.420 nan 0.000 0.254 274 P C -0.318 176.433 177.300 -0.914 0.000 1.186 274 P CA 0.653 62.911 63.100 -1.404 0.000 0.868 274 P CB 0.330 31.502 31.700 -0.880 0.000 0.856 275 S N 1.946 117.103 115.700 -0.904 0.000 6.019 275 S HA 0.029 4.499 4.470 -0.000 0.000 0.113 275 S C -0.018 174.615 174.600 0.056 0.000 1.136 275 S CA -0.434 57.622 58.200 -0.241 0.000 1.404 275 S CB -0.529 62.596 63.200 -0.126 0.000 2.048 275 S HN 0.261 nan 8.310 nan 0.000 0.602 276 D N 0.000 120.451 120.400 0.084 0.000 6.856 276 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 276 D CA 0.000 54.084 54.000 0.139 0.000 0.868 276 D CB 0.000 40.838 40.800 0.064 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683