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_R 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.367 32.600 -0.388 0.000 1.302 2 P HA 0.291 nan 4.420 nan 0.000 0.287 2 P C -0.656 176.414 177.300 -0.384 0.000 1.281 2 P CA -0.602 62.418 63.100 -0.133 0.000 0.781 2 P CB 1.232 32.855 31.700 -0.129 0.000 0.903 3 L N 5.417 126.508 121.223 -0.221 0.000 2.540 3 L HA 0.058 4.398 4.340 -0.000 0.000 0.276 3 L C -0.101 176.477 176.870 -0.488 0.000 1.212 3 L CA 0.798 55.441 54.840 -0.328 0.000 0.893 3 L CB -0.767 41.208 42.059 -0.139 0.000 1.138 3 L HN 0.462 nan 8.230 nan 0.000 0.491 4 H N 4.240 123.176 119.070 -0.224 0.000 2.865 4 H HA 0.554 5.110 4.556 -0.000 0.000 0.372 4 H C -0.266 174.955 175.328 -0.178 0.000 1.173 4 H CA -1.052 54.912 56.048 -0.140 0.000 1.147 4 H CB 1.213 30.931 29.762 -0.074 0.000 1.805 4 H HN 0.581 nan 8.280 nan 0.000 0.553 5 M N 1.880 121.500 119.600 0.034 0.000 2.516 5 M HA -0.243 4.237 4.480 -0.000 0.000 0.183 5 M C -0.147 176.114 176.300 -0.064 0.000 0.928 5 M CA 0.008 55.296 55.300 -0.021 0.000 0.573 5 M CB -1.229 31.358 32.600 -0.023 0.000 1.126 5 M HN 0.553 nan 8.290 nan 0.000 0.859 6 I N 1.267 121.806 120.570 -0.051 0.000 2.099 6 I HA -0.180 3.990 4.170 -0.000 0.000 0.239 6 I C -0.337 175.703 176.117 -0.128 0.000 1.066 6 I CA 2.060 63.310 61.300 -0.083 0.000 1.324 6 I CB -1.380 36.597 38.000 -0.038 0.000 1.037 6 I HN 0.338 nan 8.210 nan 0.000 0.401 7 P HA -0.185 nan 4.420 nan 0.000 0.218 7 P C 1.433 178.508 177.300 -0.375 0.000 1.146 7 P CA 1.408 64.364 63.100 -0.240 0.000 0.813 7 P CB -0.038 31.561 31.700 -0.170 0.000 0.778 8 Q N -0.927 118.779 119.800 -0.156 0.000 2.033 8 Q HA -0.045 4.295 4.340 -0.000 0.000 0.196 8 Q C 2.181 178.174 176.000 -0.012 0.000 0.970 8 Q CA 1.084 56.880 55.803 -0.012 0.000 0.828 8 Q CB -1.469 27.300 28.738 0.052 0.000 0.895 8 Q HN 0.051 nan 8.270 nan 0.000 0.440 9 V N 1.210 121.072 119.914 -0.087 0.000 2.594 9 V HA -0.258 3.862 4.120 -0.000 0.000 0.253 9 V C 2.143 178.161 176.094 -0.127 0.000 1.069 9 V CA 1.612 63.847 62.300 -0.109 0.000 1.082 9 V CB -1.233 30.469 31.823 -0.201 0.000 0.680 9 V HN 0.406 nan 8.190 nan 0.000 0.469 10 A N -0.848 121.849 122.820 -0.204 0.000 1.902 10 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 10 A C 2.119 179.574 177.584 -0.215 0.000 1.181 10 A CA 1.882 53.725 52.037 -0.323 0.000 0.623 10 A CB -0.770 17.960 19.000 -0.450 0.000 0.818 10 A HN 0.595 nan 8.150 nan 0.000 0.443 11 H N -0.054 118.927 119.070 -0.148 0.000 2.289 11 H HA -0.163 4.393 4.556 -0.000 0.000 0.294 11 H C 2.553 177.814 175.328 -0.112 0.000 1.095 11 H CA 1.639 57.604 56.048 -0.138 0.000 1.256 11 H CB -0.790 28.914 29.762 -0.096 0.000 1.359 11 H HN 0.491 nan 8.280 nan 0.000 0.487 12 A N 0.865 123.728 122.820 0.071 0.000 1.902 12 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 12 A C 2.662 180.256 177.584 0.017 0.000 1.181 12 A CA 1.653 53.710 52.037 0.034 0.000 0.623 12 A CB -0.741 18.279 19.000 0.033 0.000 0.818 12 A HN 0.434 nan 8.150 nan 0.000 0.443 13 M N -0.545 119.049 119.600 -0.010 0.000 2.110 13 M HA -0.186 4.294 4.480 -0.000 0.000 0.257 13 M C 2.074 178.380 176.300 0.010 0.000 1.071 13 M CA 2.467 57.764 55.300 -0.005 0.000 1.096 13 M CB -0.347 32.220 32.600 -0.055 0.000 1.300 13 M HN 0.236 nan 8.290 nan 0.000 0.411 14 V N 0.301 120.210 119.914 -0.009 0.000 2.594 14 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 14 V C 2.403 178.490 176.094 -0.011 0.000 1.069 14 V CA 2.079 64.383 62.300 0.007 0.000 1.082 14 V CB -0.679 31.153 31.823 0.015 0.000 0.680 14 V HN 0.550 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 -0.028 4.312 4.340 -0.000 0.000 0.230 15 R C 2.111 178.403 176.300 -0.013 0.000 1.111 15 R CA 1.875 57.961 56.100 -0.024 0.000 0.976 15 R CB -0.878 29.411 30.300 -0.020 0.000 0.870 15 R HN 0.494 nan 8.270 nan 0.000 0.445 16 A N 0.130 122.955 122.820 0.008 0.000 1.933 16 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 16 A C 2.340 179.924 177.584 -0.000 0.000 1.175 16 A CA 1.658 53.703 52.037 0.013 0.000 0.628 16 A CB -0.953 18.074 19.000 0.044 0.000 0.814 16 A HN 0.462 nan 8.150 nan 0.000 0.444 17 A N -0.083 122.740 122.820 0.006 0.000 1.877 17 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 17 A C 2.485 180.055 177.584 -0.025 0.000 1.186 17 A CA 2.042 54.079 52.037 0.000 0.000 0.620 17 A CB -0.995 18.016 19.000 0.019 0.000 0.822 17 A HN 1.073 nan 8.150 nan 0.000 0.443 18 A N -0.718 122.082 122.820 -0.033 0.000 2.015 18 A HA 0.335 4.655 4.320 -0.000 0.000 0.219 18 A C 1.868 179.414 177.584 -0.063 0.000 1.163 18 A CA 1.551 53.557 52.037 -0.052 0.000 0.646 18 A CB -0.528 18.438 19.000 -0.056 0.000 0.806 18 A HN 1.154 nan 8.150 nan 0.000 0.448 19 A N -1.578 121.203 122.820 -0.065 0.000 2.842 19 A HA 0.489 4.809 4.320 -0.000 0.000 0.298 19 A C 1.664 179.186 177.584 -0.104 0.000 1.293 19 A CA 0.841 52.825 52.037 -0.088 0.000 0.959 19 A CB -1.183 17.754 19.000 -0.105 0.000 1.119 19 A HN 1.713 nan 8.150 nan 0.000 0.564 20 G N 0.517 109.275 108.800 -0.070 0.000 3.246 20 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.227 20 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.227 20 G C 0.733 175.604 174.900 -0.048 0.000 1.291 20 G CA 0.447 45.513 45.100 -0.057 0.000 0.900 20 G HN 0.530 nan 8.290 nan 0.000 0.538 21 R N 0.803 121.260 120.500 -0.072 0.000 2.488 21 R HA 0.338 4.678 4.340 -0.000 0.000 0.306 21 R C -0.386 175.926 176.300 0.020 0.000 1.271 21 R CA 0.076 56.160 56.100 -0.027 0.000 1.022 21 R CB -0.175 30.086 30.300 -0.065 0.000 1.054 21 R HN 0.510 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 0.254 4.594 4.340 -0.000 0.000 0.274 22 L C 0.104 177.013 176.870 0.066 0.000 0.988 22 L CA -0.266 54.606 54.840 0.053 0.000 0.833 22 L CB 1.959 44.043 42.059 0.042 0.000 1.236 22 L HN 0.462 nan 8.230 nan 0.000 0.410 23 T N 2.666 117.279 114.554 0.099 0.000 3.416 23 T HA 0.124 4.474 4.350 -0.000 0.000 0.247 23 T C 0.390 175.159 174.700 0.116 0.000 0.973 23 T CA -0.195 61.978 62.100 0.120 0.000 1.166 23 T CB -0.539 68.432 68.868 0.171 0.000 1.040 23 T HN 0.424 nan 8.240 nan 0.000 0.746 24 L N 4.257 125.511 121.223 0.050 0.000 2.583 24 L HA 0.357 4.697 4.340 -0.000 0.000 0.239 24 L C -0.556 176.281 176.870 -0.056 0.000 1.347 24 L CA -0.789 54.063 54.840 0.022 0.000 1.246 24 L CB -1.022 41.035 42.059 -0.003 0.000 1.496 24 L HN 0.703 nan 8.230 nan 0.000 0.413 25 Y N 0.668 120.870 120.300 -0.163 0.000 2.434 25 Y HA 0.299 4.849 4.550 -0.000 0.000 0.341 25 Y C 0.812 176.433 175.900 -0.465 0.000 0.965 25 Y CA -0.381 57.444 58.100 -0.458 0.000 1.205 25 Y CB 0.882 38.784 38.460 -0.930 0.000 1.121 25 Y HN 0.302 nan 8.280 nan 0.000 0.507 26 T N 5.307 119.815 114.554 -0.076 0.000 2.874 26 T HA 0.149 4.499 4.350 -0.000 0.000 0.281 26 T C 1.318 176.178 174.700 0.267 0.000 0.994 26 T CA -0.830 61.353 62.100 0.139 0.000 1.015 26 T CB 0.583 69.485 68.868 0.057 0.000 1.028 26 T HN 0.871 nan 8.240 nan 0.000 0.523 27 R N 1.894 122.644 120.500 0.418 0.000 2.290 27 R HA -0.233 4.107 4.340 -0.000 0.000 0.232 27 R C 1.976 178.568 176.300 0.486 0.000 1.110 27 R CA 3.104 59.490 56.100 0.477 0.000 0.871 27 R CB -2.519 27.993 30.300 0.354 0.000 0.964 27 R HN 0.775 nan 8.270 nan 0.000 0.410 28 T N -2.704 112.058 114.554 0.347 0.000 3.044 28 T HA 0.130 4.480 4.350 -0.000 0.000 0.255 28 T C 1.244 176.134 174.700 0.317 0.000 1.073 28 T CA 0.093 62.390 62.100 0.328 0.000 1.125 28 T CB 0.134 69.117 68.868 0.192 0.000 0.908 28 T HN 0.321 nan 8.240 nan 0.000 0.480 29 R N 1.254 121.806 120.500 0.086 0.000 2.255 29 R HA 0.359 4.699 4.340 -0.000 0.000 0.326 29 R C 0.691 176.482 176.300 -0.848 0.000 0.986 29 R CA -0.096 55.864 56.100 -0.233 0.000 0.847 29 R CB 0.836 31.049 30.300 -0.145 0.000 1.111 29 R HN 0.159 nan 8.270 nan 0.000 0.452 30 T N 1.775 115.652 114.554 -1.127 0.000 2.803 30 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 30 T C 0.181 174.380 174.700 -0.835 0.000 1.052 30 T CA 1.370 62.521 62.100 -1.582 0.000 1.136 30 T CB -0.063 68.423 68.868 -0.637 0.000 0.864 30 T HN 0.469 nan 8.240 nan 0.000 0.467 31 E N 0.006 119.922 120.200 -0.475 0.000 2.293 31 E HA 0.361 4.711 4.350 -0.000 0.000 0.270 31 E C -0.844 175.624 176.600 -0.220 0.000 0.879 31 E CA -0.280 55.953 56.400 -0.280 0.000 0.756 31 E CB 1.485 31.076 29.700 -0.182 0.000 1.208 31 E HN -0.191 nan 8.360 nan 0.000 0.428 32 T N 2.898 117.362 114.554 -0.151 0.000 4.280 32 T HA 0.006 4.356 4.350 -0.000 0.000 0.245 32 T C 1.305 175.929 174.700 -0.126 0.000 1.100 32 T CA 0.735 62.776 62.100 -0.098 0.000 1.137 32 T CB -0.702 68.154 68.868 -0.020 0.000 1.296 32 T HN 0.641 nan 8.240 nan 0.000 0.998 33 T N 1.019 115.490 114.554 -0.138 0.000 2.639 33 T HA -0.110 4.240 4.350 -0.000 0.000 0.261 33 T C 0.982 175.578 174.700 -0.173 0.000 1.053 33 T CA 0.585 62.598 62.100 -0.146 0.000 1.158 33 T CB -0.544 68.251 68.868 -0.121 0.000 0.863 33 T HN 0.647 nan 8.240 nan 0.000 0.413 34 N N 0.187 118.807 118.700 -0.133 0.000 2.467 34 N HA 0.139 4.879 4.740 -0.000 0.000 0.262 34 N C -0.199 175.265 175.510 -0.077 0.000 1.234 34 N CA -0.769 52.212 53.050 -0.116 0.000 0.952 34 N CB 0.005 38.449 38.487 -0.072 0.000 1.158 34 N HN 0.012 nan 8.380 nan 0.000 0.463 35 F N 0.107 119.973 119.950 -0.139 0.000 2.712 35 F HA 0.058 4.585 4.527 0.000 0.000 0.297 35 F C 0.425 176.047 175.800 -0.296 0.000 1.278 35 F CA -0.647 57.247 58.000 -0.177 0.000 1.441 35 F CB -1.584 37.330 39.000 -0.143 0.000 1.063 35 F HN 0.631 nan 8.300 nan 0.000 0.511 36 D N 0.908 121.263 120.400 -0.074 0.000 2.558 36 D HA -0.003 4.637 4.640 -0.000 0.000 0.221 36 D C 0.077 176.191 176.300 -0.311 0.000 1.143 36 D CA -0.263 53.515 54.000 -0.370 0.000 1.010 36 D CB -0.749 39.933 40.800 -0.196 0.000 1.068 36 D HN 0.291 nan 8.370 nan 0.000 0.511 37 H N 1.055 119.968 119.070 -0.262 0.000 2.801 37 H HA -0.071 4.485 4.556 -0.000 0.000 0.226 37 H C 0.114 175.159 175.328 -0.471 0.000 0.679 37 H CA -0.026 55.788 56.048 -0.389 0.000 1.495 37 H CB -1.434 27.963 29.762 -0.608 0.000 1.319 37 H HN 0.331 nan 8.280 nan 0.000 0.428 38 A N 2.589 125.429 122.820 0.034 0.000 2.492 38 A HA 0.131 4.451 4.320 -0.000 0.000 0.236 38 A C 1.397 179.200 177.584 0.365 0.000 1.078 38 A CA 0.471 52.591 52.037 0.138 0.000 0.773 38 A CB 0.104 19.187 19.000 0.139 0.000 1.023 38 A HN 0.972 nan 8.150 nan 0.000 0.504 39 E N -0.920 119.547 120.200 0.446 0.000 2.367 39 E HA 0.116 4.466 4.350 -0.000 0.000 0.204 39 E C -0.671 176.208 176.600 0.466 0.000 0.840 39 E CA 0.193 56.903 56.400 0.516 0.000 1.051 39 E CB 0.333 30.399 29.700 0.610 0.000 1.051 39 E HN 0.783 nan 8.360 nan 0.000 0.509 40 Y N -0.733 119.677 120.300 0.184 0.000 2.681 40 Y HA 0.600 5.150 4.550 -0.000 0.000 0.347 40 Y C -1.261 174.731 175.900 0.153 0.000 1.029 40 Y CA -1.341 56.834 58.100 0.124 0.000 1.279 40 Y CB 0.766 39.254 38.460 0.047 0.000 1.096 40 Y HN -0.325 nan 8.280 nan 0.000 0.580 41 V N 3.053 123.138 119.914 0.284 0.000 2.304 41 V HA 0.134 4.254 4.120 -0.000 0.000 0.269 41 V C 0.653 176.853 176.094 0.177 0.000 1.036 41 V CA -0.483 61.941 62.300 0.207 0.000 0.840 41 V CB 1.044 32.966 31.823 0.165 0.000 1.036 41 V HN 0.865 nan 8.190 nan 0.000 0.466 42 T N 0.949 115.605 114.554 0.170 0.000 3.738 42 T HA -0.053 4.297 4.350 -0.000 0.000 0.231 42 T C 0.308 175.084 174.700 0.127 0.000 0.967 42 T CA -0.190 61.989 62.100 0.133 0.000 1.227 42 T CB -0.715 68.225 68.868 0.120 0.000 1.136 42 T HN 0.650 nan 8.240 nan 0.000 0.807 43 C N 4.891 124.278 119.300 0.145 0.000 2.400 43 C HA 0.630 5.090 4.460 -0.000 0.000 0.457 43 C C 1.607 176.690 174.990 0.155 0.000 1.020 43 C CA 0.142 59.243 59.018 0.139 0.000 1.258 43 C CB -2.520 25.299 27.740 0.131 0.000 1.532 43 C HN 1.298 nan 8.230 nan 0.000 0.537 44 G N 5.963 114.834 108.800 0.119 0.000 2.325 44 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.274 44 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.274 44 G C 0.851 175.819 174.900 0.113 0.000 0.921 44 G CA 0.680 45.845 45.100 0.109 0.000 1.340 44 G HN 0.972 nan 8.290 nan 0.000 0.447 45 R N -1.475 119.061 120.500 0.062 0.000 3.986 45 R HA -0.266 4.074 4.340 -0.000 0.000 0.379 45 R C 0.764 177.019 176.300 -0.075 0.000 0.669 45 R CA 2.198 58.293 56.100 -0.008 0.000 1.661 45 R CB -1.554 28.718 30.300 -0.047 0.000 2.089 45 R HN 0.710 nan 8.270 nan 0.000 0.432 46 Y N 3.034 123.344 120.300 0.017 0.000 2.683 46 Y HA -0.016 4.534 4.550 -0.000 0.000 0.355 46 Y C 0.706 176.619 175.900 0.022 0.000 1.199 46 Y CA 1.115 59.220 58.100 0.009 0.000 1.654 46 Y CB 0.239 38.702 38.460 0.004 0.000 1.361 46 Y HN 0.048 nan 8.280 nan 0.000 0.493 47 T N 2.587 117.151 114.554 0.017 0.000 3.058 47 T HA 0.135 4.485 4.350 -0.000 0.000 0.249 47 T C 0.381 175.152 174.700 0.118 0.000 0.949 47 T CA -0.417 61.725 62.100 0.071 0.000 1.204 47 T CB -0.999 67.868 68.868 -0.003 0.000 0.963 47 T HN 0.384 nan 8.240 nan 0.000 0.634 48 I N 2.398 123.062 120.570 0.157 0.000 2.752 48 I HA 0.038 4.208 4.170 -0.000 0.000 0.289 48 I C 0.926 177.140 176.117 0.162 0.000 1.197 48 I CA -0.119 61.268 61.300 0.145 0.000 1.432 48 I CB 0.255 38.333 38.000 0.130 0.000 1.359 48 I HN 0.686 nan 8.210 nan 0.000 0.571 49 C N 6.859 126.234 119.300 0.124 0.000 2.386 49 C HA 0.572 5.032 4.460 -0.000 0.000 0.318 49 C C 1.368 176.426 174.990 0.112 0.000 1.128 49 C CA -0.533 58.571 59.018 0.145 0.000 1.438 49 C CB -0.092 27.682 27.740 0.057 0.000 1.987 49 C HN 0.956 nan 8.230 nan 0.000 0.426 50 A N 3.757 126.683 122.820 0.177 0.000 2.019 50 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 50 A C 1.615 179.267 177.584 0.113 0.000 1.164 50 A CA 1.418 53.528 52.037 0.122 0.000 0.644 50 A CB -0.622 18.450 19.000 0.120 0.000 0.805 50 A HN 0.881 nan 8.150 nan 0.000 0.449 51 F N 0.064 120.001 119.950 -0.021 0.000 2.106 51 F HA -0.373 4.154 4.527 -0.000 0.000 0.299 51 F C 2.303 177.853 175.800 -0.417 0.000 1.082 51 F CA 1.824 59.738 58.000 -0.144 0.000 1.244 51 F CB -0.536 38.310 39.000 -0.256 0.000 0.997 51 F HN 0.526 nan 8.300 nan 0.000 0.486 52 C N -3.008 116.012 119.300 -0.468 0.000 3.386 52 C HA 0.577 5.037 4.460 -0.000 0.000 0.279 52 C C 1.505 175.902 174.990 -0.987 0.000 1.508 52 C CA -0.904 57.326 59.018 -1.313 0.000 1.801 52 C CB -0.745 26.296 27.740 -1.165 0.000 2.798 52 C HN 0.571 nan 8.230 nan 0.000 0.605 53 L N 0.788 121.777 121.223 -0.391 0.000 5.465 53 L HA -0.316 4.024 4.340 -0.000 0.000 0.446 53 L C 1.663 178.539 176.870 0.011 0.000 0.961 53 L CA 1.927 56.738 54.840 -0.049 0.000 1.155 53 L CB -2.493 39.627 42.059 0.100 0.000 1.456 53 L HN 0.620 nan 8.230 nan 0.000 0.681 54 T N -1.034 113.430 114.554 -0.151 0.000 4.842 54 T HA 0.318 4.668 4.350 -0.000 0.000 0.411 54 T C 0.568 175.244 174.700 -0.040 0.000 1.089 54 T CA 0.522 62.575 62.100 -0.079 0.000 0.931 54 T CB 0.181 68.998 68.868 -0.084 0.000 1.582 54 T HN 0.505 nan 8.240 nan 0.000 0.470 55 T N -1.955 112.585 114.554 -0.024 0.000 2.903 55 T HA 0.625 4.975 4.350 -0.000 0.000 0.299 55 T C 0.659 175.346 174.700 -0.023 0.000 1.093 55 T CA -0.752 61.361 62.100 0.022 0.000 1.002 55 T CB 1.511 70.446 68.868 0.111 0.000 1.127 55 T HN 0.513 nan 8.240 nan 0.000 0.488 56 L N -0.835 120.376 121.223 -0.020 0.000 3.449 56 L HA -0.284 4.056 4.340 -0.000 0.000 0.077 56 L C 1.129 177.924 176.870 -0.126 0.000 4.433 56 L CA 1.946 56.748 54.840 -0.064 0.000 0.491 56 L CB -1.772 40.235 42.059 -0.087 0.000 3.547 56 L HN 1.136 nan 8.230 nan 0.000 0.760 57 A N 0.533 123.267 122.820 -0.143 0.000 2.324 57 A HA 0.703 5.023 4.320 -0.000 0.000 0.330 57 A C -2.340 175.090 177.584 -0.258 0.000 1.165 57 A CA -1.227 50.681 52.037 -0.214 0.000 0.813 57 A CB 0.774 19.694 19.000 -0.134 0.000 1.197 57 A HN 0.161 nan 8.150 nan 0.000 0.484 58 P HA 0.083 nan 4.420 nan 0.000 0.269 58 P C 0.176 177.427 177.300 -0.081 0.000 1.209 58 P CA 0.311 63.227 63.100 -0.306 0.000 0.776 58 P CB 0.236 31.672 31.700 -0.440 0.000 0.876 59 H N 0.822 119.844 119.070 -0.080 0.000 2.353 59 H HA 0.047 4.603 4.556 -0.000 0.000 0.300 59 H C 0.954 176.299 175.328 0.029 0.000 1.090 59 H CA 0.953 57.001 56.048 -0.000 0.000 1.327 59 H CB 0.216 30.034 29.762 0.093 0.000 1.383 59 H HN 0.544 nan 8.280 nan 0.000 0.508 60 A N -0.100 122.830 122.820 0.183 0.000 2.552 60 A HA 0.325 4.645 4.320 -0.000 0.000 0.288 60 A C -0.469 177.162 177.584 0.077 0.000 1.193 60 A CA -0.778 51.324 52.037 0.107 0.000 0.713 60 A CB 0.810 19.878 19.000 0.114 0.000 1.305 60 A HN 0.208 nan 8.150 nan 0.000 0.424 61 N N -0.560 118.175 118.700 0.059 0.000 2.413 61 N HA 0.220 4.960 4.740 -0.000 0.000 0.207 61 N C -0.558 175.004 175.510 0.087 0.000 1.206 61 N CA 0.256 53.345 53.050 0.064 0.000 0.832 61 N CB 0.240 38.752 38.487 0.041 0.000 1.037 61 N HN 0.307 nan 8.380 nan 0.000 0.467 62 V N 0.831 120.807 119.914 0.105 0.000 2.218 62 V HA 0.162 4.282 4.120 -0.000 0.000 0.261 62 V C 0.997 177.174 176.094 0.138 0.000 1.142 62 V CA -0.436 61.923 62.300 0.100 0.000 0.965 62 V CB 0.717 32.586 31.823 0.077 0.000 1.190 62 V HN 0.027 nan 8.190 nan 0.000 0.478 63 K N 1.955 122.447 120.400 0.154 0.000 2.286 63 K HA -0.175 4.145 4.320 -0.000 0.000 0.203 63 K C 2.254 178.937 176.600 0.138 0.000 1.045 63 K CA 1.806 58.223 56.287 0.217 0.000 0.935 63 K CB -0.490 32.148 32.500 0.230 0.000 0.737 63 K HN 0.884 nan 8.250 nan 0.000 0.460 64 T N -0.698 113.900 114.554 0.074 0.000 2.674 64 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 64 T C 1.922 176.626 174.700 0.007 0.000 1.039 64 T CA 1.491 63.605 62.100 0.022 0.000 1.150 64 T CB -0.656 68.218 68.868 0.010 0.000 0.864 64 T HN 0.369 nan 8.240 nan 0.000 0.427 65 I N -0.059 120.530 120.570 0.031 0.000 2.315 65 I HA -0.022 4.148 4.170 -0.000 0.000 0.248 65 I C 2.632 178.795 176.117 0.076 0.000 1.117 65 I CA 1.191 62.484 61.300 -0.012 0.000 1.404 65 I CB -0.693 37.282 38.000 -0.042 0.000 1.071 65 I HN 0.065 nan 8.210 nan 0.000 0.419 66 Q N 1.540 121.501 119.800 0.268 0.000 2.084 66 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 66 Q C 1.951 178.193 176.000 0.404 0.000 0.978 66 Q CA 2.057 58.138 55.803 0.463 0.000 0.844 66 Q CB -0.370 28.645 28.738 0.462 0.000 0.898 66 Q HN 0.571 nan 8.270 nan 0.000 0.426 67 D N -0.841 119.654 120.400 0.157 0.000 2.144 67 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 67 D C 1.805 177.918 176.300 -0.311 0.000 0.984 67 D CA 1.011 54.871 54.000 -0.234 0.000 0.834 67 D CB -0.003 40.592 40.800 -0.342 0.000 0.955 67 D HN 0.123 nan 8.370 nan 0.000 0.465 68 S N -0.067 115.527 115.700 -0.176 0.000 2.370 68 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 68 S C 1.744 176.231 174.600 -0.189 0.000 1.033 68 S CA 0.766 58.837 58.200 -0.214 0.000 1.011 68 S CB -0.333 62.762 63.200 -0.175 0.000 0.852 68 S HN 0.400 nan 8.310 nan 0.000 0.457 69 H N 1.347 120.338 119.070 -0.132 0.000 2.321 69 H HA -0.162 4.394 4.556 -0.000 0.000 0.295 69 H C 2.450 177.652 175.328 -0.210 0.000 1.102 69 H CA 1.602 57.579 56.048 -0.118 0.000 1.266 69 H CB -0.698 29.043 29.762 -0.034 0.000 1.363 69 H HN 0.451 nan 8.280 nan 0.000 0.492 70 A N 0.959 123.679 122.820 -0.166 0.000 1.834 70 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 70 A C 2.920 179.951 177.584 -0.922 0.000 1.203 70 A CA 1.792 53.556 52.037 -0.455 0.000 0.621 70 A CB -1.335 17.309 19.000 -0.594 0.000 0.841 70 A HN 0.574 nan 8.150 nan 0.000 0.446 71 C N -0.188 118.189 119.300 -1.538 0.000 2.391 71 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 71 C C 3.167 178.019 174.990 -0.230 0.000 1.191 71 C CA 1.393 59.840 59.018 -0.952 0.000 1.808 71 C CB -1.819 25.602 27.740 -0.531 0.000 2.095 71 C HN 0.641 nan 8.230 nan 0.000 0.478 72 S N 0.739 116.306 115.700 -0.220 0.000 2.365 72 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 72 S C 1.585 176.119 174.600 -0.109 0.000 1.039 72 S CA 1.843 59.965 58.200 -0.130 0.000 1.033 72 S CB -0.416 62.707 63.200 -0.128 0.000 0.887 72 S HN 0.872 nan 8.310 nan 0.000 0.447 73 R N 1.378 121.797 120.500 -0.135 0.000 2.541 73 R HA 0.269 4.609 4.340 -0.000 0.000 0.245 73 R C 1.440 177.833 176.300 0.155 0.000 1.154 73 R CA 0.081 56.141 56.100 -0.066 0.000 1.179 73 R CB -0.207 29.988 30.300 -0.174 0.000 1.189 73 R HN 0.176 nan 8.270 nan 0.000 0.526 74 Q N 1.972 121.932 119.800 0.267 0.000 2.173 74 Q HA -0.108 4.232 4.340 -0.000 0.000 0.208 74 Q C -0.770 175.272 176.000 0.070 0.000 0.989 74 Q CA 2.029 57.981 55.803 0.248 0.000 0.872 74 Q CB -0.796 28.107 28.738 0.274 0.000 0.909 74 Q HN 0.322 nan 8.270 nan 0.000 0.420 75 P HA -0.141 nan 4.420 nan 0.000 0.216 75 P C 0.711 178.022 177.300 0.019 0.000 1.150 75 P CA 1.312 64.421 63.100 0.015 0.000 0.837 75 P CB -0.118 31.587 31.700 0.008 0.000 0.786 76 N N -0.422 118.304 118.700 0.044 0.000 2.135 76 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 76 N C 1.782 177.313 175.510 0.034 0.000 1.027 76 N CA 1.128 54.215 53.050 0.062 0.000 0.849 76 N CB -0.235 38.329 38.487 0.129 0.000 1.002 76 N HN 0.139 nan 8.380 nan 0.000 0.425 77 E N 0.444 120.662 120.200 0.029 0.000 2.023 77 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 77 E C 1.873 178.431 176.600 -0.069 0.000 1.003 77 E CA 1.551 57.930 56.400 -0.036 0.000 0.809 77 E CB -0.203 29.427 29.700 -0.117 0.000 0.755 77 E HN 0.371 nan 8.360 nan 0.000 0.449 78 A N 1.460 124.235 122.820 -0.074 0.000 1.917 78 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 78 A C 2.305 179.865 177.584 -0.041 0.000 1.182 78 A CA 1.994 53.993 52.037 -0.063 0.000 0.633 78 A CB -1.124 17.842 19.000 -0.056 0.000 0.819 78 A HN 0.605 nan 8.150 nan 0.000 0.448 79 I N -3.166 117.384 120.570 -0.034 0.000 2.226 79 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 79 I C 2.374 178.468 176.117 -0.039 0.000 1.100 79 I CA 1.984 63.259 61.300 -0.042 0.000 1.374 79 I CB -0.494 37.480 38.000 -0.042 0.000 1.057 79 I HN 0.220 nan 8.210 nan 0.000 0.413 80 R N 2.052 122.536 120.500 -0.027 0.000 2.080 80 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 80 R C 2.226 178.510 176.300 -0.027 0.000 1.137 80 R CA 2.605 58.691 56.100 -0.024 0.000 0.943 80 R CB -1.041 29.252 30.300 -0.012 0.000 0.846 80 R HN 0.533 nan 8.270 nan 0.000 0.431 81 S N 1.582 117.262 115.700 -0.033 0.000 2.370 81 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 81 S C 1.914 176.511 174.600 -0.005 0.000 1.033 81 S CA 1.285 59.467 58.200 -0.030 0.000 1.011 81 S CB -0.418 62.752 63.200 -0.050 0.000 0.852 81 S HN 0.312 nan 8.310 nan 0.000 0.457 82 L N 1.917 123.142 121.223 0.003 0.000 2.017 82 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 82 L C 2.203 179.113 176.870 0.068 0.000 1.073 82 L CA 1.543 56.411 54.840 0.047 0.000 0.745 82 L CB -0.596 41.485 42.059 0.036 0.000 0.894 82 L HN 0.136 nan 8.230 nan 0.000 0.432 83 V N -0.261 119.657 119.914 0.007 0.000 2.358 83 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 83 V C 2.587 178.694 176.094 0.021 0.000 1.047 83 V CA 1.620 63.919 62.300 -0.001 0.000 1.035 83 V CB -0.698 31.094 31.823 -0.052 0.000 0.658 83 V HN 0.449 nan 8.190 nan 0.000 0.452 84 E N 0.363 120.566 120.200 0.005 0.000 2.021 84 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 84 E C 2.319 178.935 176.600 0.028 0.000 1.015 84 E CA 1.862 58.265 56.400 0.004 0.000 0.824 84 E CB -0.727 28.969 29.700 -0.007 0.000 0.762 84 E HN 0.448 nan 8.360 nan 0.000 0.454 85 V N 1.700 121.639 119.914 0.042 0.000 2.230 85 V HA -0.365 3.755 4.120 -0.000 0.000 0.256 85 V C 2.484 178.636 176.094 0.097 0.000 1.064 85 V CA 2.557 64.895 62.300 0.064 0.000 1.050 85 V CB -1.030 30.841 31.823 0.080 0.000 0.666 85 V HN 0.222 nan 8.190 nan 0.000 0.457 86 S N -0.358 115.445 115.700 0.173 0.000 2.402 86 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 86 S C 1.089 175.772 174.600 0.138 0.000 1.030 86 S CA 1.545 59.889 58.200 0.240 0.000 1.003 86 S CB -0.374 63.090 63.200 0.441 0.000 0.813 86 S HN 0.692 nan 8.310 nan 0.000 0.477 87 D N 0.377 120.831 120.400 0.091 0.000 2.894 87 D HA 0.340 4.980 4.640 -0.000 0.000 0.248 87 D C 0.688 177.003 176.300 0.025 0.000 1.291 87 D CA 0.122 54.152 54.000 0.050 0.000 0.840 87 D CB 0.469 41.290 40.800 0.036 0.000 1.044 87 D HN 0.365 nan 8.370 nan 0.000 0.484 88 K N -0.683 119.733 120.400 0.027 0.000 2.954 88 K HA 0.346 4.666 4.320 -0.000 0.000 0.181 88 K C -0.342 176.259 176.600 0.002 0.000 2.022 88 K CA -0.036 56.259 56.287 0.013 0.000 1.440 88 K CB 1.198 33.705 32.500 0.012 0.000 2.298 88 K HN 0.022 nan 8.250 nan 0.000 0.597 89 A N 1.610 124.433 122.820 0.006 0.000 2.560 89 A HA 0.547 4.867 4.320 -0.000 0.000 0.300 89 A C -1.895 175.677 177.584 -0.019 0.000 1.062 89 A CA -0.637 51.389 52.037 -0.020 0.000 0.767 89 A CB 1.433 20.418 19.000 -0.025 0.000 1.288 89 A HN 0.146 nan 8.150 nan 0.000 0.396 90 Q N -0.394 119.361 119.800 -0.076 0.000 2.782 90 Q HA 0.656 4.996 4.340 -0.000 0.000 0.308 90 Q C -0.278 175.536 176.000 -0.310 0.000 0.883 90 Q CA -0.241 55.472 55.803 -0.150 0.000 0.755 90 Q CB -0.206 28.496 28.738 -0.059 0.000 1.454 90 Q HN 1.695 nan 8.270 nan 0.000 0.452 91 T N -0.531 113.702 114.554 -0.535 0.000 2.419 91 T HA 0.245 4.595 4.350 -0.000 0.000 0.229 91 T C 0.619 174.949 174.700 -0.617 0.000 1.095 91 T CA 0.144 61.915 62.100 -0.549 0.000 1.402 91 T CB -1.103 67.350 68.868 -0.692 0.000 1.078 91 T HN 1.007 nan 8.240 nan 0.000 0.485 92 A N 4.213 126.692 122.820 -0.569 0.000 2.520 92 A HA 0.342 4.662 4.320 -0.000 0.000 0.235 92 A C 0.901 178.124 177.584 -0.602 0.000 1.065 92 A CA -0.664 51.073 52.037 -0.500 0.000 0.764 92 A CB -0.045 18.759 19.000 -0.327 0.000 1.002 92 A HN 1.188 nan 8.150 nan 0.000 0.502 93 L N 3.742 124.760 121.223 -0.341 0.000 2.583 93 L HA 0.174 4.514 4.340 -0.000 0.000 0.280 93 L C -0.190 176.569 176.870 -0.186 0.000 1.261 93 L CA 0.476 55.178 54.840 -0.230 0.000 1.164 93 L CB -0.646 41.314 42.059 -0.165 0.000 1.402 93 L HN 0.345 nan 8.230 nan 0.000 0.443 94 V N 6.050 125.856 119.914 -0.179 0.000 2.338 94 V HA 0.543 4.663 4.120 -0.000 0.000 0.255 94 V C 1.069 177.161 176.094 -0.004 0.000 1.082 94 V CA 0.184 62.448 62.300 -0.060 0.000 0.951 94 V CB -0.576 31.259 31.823 0.019 0.000 1.102 94 V HN 1.023 nan 8.190 nan 0.000 0.489 95 G N 4.289 113.068 108.800 -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 -0.243 174.631 174.900 -0.043 0.000 1.567 95 G CA 0.013 45.095 45.100 -0.031 0.000 1.013 95 G HN 1.128 nan 8.290 nan 0.000 0.580 96 S N 0.334 116.004 115.700 -0.050 0.000 2.571 96 S HA 0.597 5.067 4.470 -0.000 0.000 0.284 96 S C 1.458 176.031 174.600 -0.045 0.000 1.128 96 S CA 0.038 58.199 58.200 -0.065 0.000 0.970 96 S CB 1.375 64.517 63.200 -0.096 0.000 1.039 96 S HN 0.790 nan 8.310 nan 0.000 0.485 97 R N 1.618 122.095 120.500 -0.038 0.000 2.122 97 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 97 R C 1.173 177.488 176.300 0.026 0.000 1.129 97 R CA 2.167 58.264 56.100 -0.005 0.000 0.925 97 R CB -1.010 29.293 30.300 0.005 0.000 0.850 97 R HN 0.770 nan 8.270 nan 0.000 0.431 98 T N 0.050 114.634 114.554 0.049 0.000 3.500 98 T HA 0.238 4.588 4.350 -0.000 0.000 0.244 98 T C 1.252 176.047 174.700 0.160 0.000 0.962 98 T CA 0.124 62.313 62.100 0.148 0.000 0.932 98 T CB -0.606 68.399 68.868 0.227 0.000 1.096 98 T HN 0.116 nan 8.240 nan 0.000 0.617 99 V N -0.618 119.330 119.914 0.056 0.000 0.662 99 V HA -0.361 3.759 4.120 -0.000 0.000 0.092 99 V C 0.499 176.597 176.094 0.007 0.000 1.183 99 V CA 2.164 64.473 62.300 0.015 0.000 3.189 99 V CB -1.525 30.289 31.823 -0.014 0.000 0.403 99 V HN 0.876 nan 8.190 nan 0.000 0.389 100 D N -1.883 118.534 120.400 0.027 0.000 2.491 100 D HA 0.336 4.976 4.640 -0.000 0.000 0.232 100 D C -0.669 175.700 176.300 0.115 0.000 1.334 100 D CA -0.363 53.666 54.000 0.049 0.000 0.909 100 D CB -0.126 40.701 40.800 0.046 0.000 1.513 100 D HN 0.421 nan 8.370 nan 0.000 0.514 101 Y N 1.558 121.869 120.300 0.019 0.000 2.470 101 Y HA 0.188 4.738 4.550 -0.000 0.000 0.284 101 Y C 0.627 176.620 175.900 0.155 0.000 1.188 101 Y CA -0.104 58.037 58.100 0.068 0.000 1.269 101 Y CB 0.011 38.500 38.460 0.048 0.000 1.094 101 Y HN 0.415 nan 8.280 nan 0.000 0.518 102 H N -1.931 117.218 119.070 0.133 0.000 2.894 102 H HA 0.776 5.332 4.556 -0.000 0.000 0.368 102 H C -1.437 173.908 175.328 0.030 0.000 1.181 102 H CA -2.257 53.833 56.048 0.069 0.000 1.146 102 H CB 1.840 31.629 29.762 0.045 0.000 1.839 102 H HN -0.102 nan 8.280 nan 0.000 0.557 103 E N 0.815 120.924 120.200 -0.151 0.000 2.335 103 E HA 0.406 4.756 4.350 -0.000 0.000 0.280 103 E C -1.985 174.483 176.600 -0.220 0.000 0.918 103 E CA -0.725 55.575 56.400 -0.166 0.000 0.765 103 E CB 1.848 31.520 29.700 -0.047 0.000 1.218 103 E HN 0.572 nan 8.360 nan 0.000 0.425 104 L N 4.125 125.218 121.223 -0.217 0.000 2.360 104 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 104 L C -1.201 175.560 176.870 -0.182 0.000 1.066 104 L CA -0.169 54.552 54.840 -0.199 0.000 0.929 104 L CB 0.643 42.569 42.059 -0.222 0.000 1.306 104 L HN 0.394 nan 8.230 nan 0.000 0.434 105 D N 4.212 124.520 120.400 -0.153 0.000 2.518 105 D HA 0.098 4.738 4.640 -0.000 0.000 0.230 105 D C 0.944 177.104 176.300 -0.233 0.000 1.138 105 D CA 0.031 53.946 54.000 -0.142 0.000 0.964 105 D CB 1.244 42.006 40.800 -0.063 0.000 1.011 105 D HN 0.362 nan 8.370 nan 0.000 0.517 106 V N -0.358 119.307 119.914 -0.414 0.000 3.297 106 V HA 0.089 4.209 4.120 -0.000 0.000 0.357 106 V C 0.552 176.382 176.094 -0.440 0.000 1.238 106 V CA -0.028 61.773 62.300 -0.832 0.000 1.454 106 V CB -1.012 30.177 31.823 -1.057 0.000 1.159 106 V HN 0.120 nan 8.190 nan 0.000 0.435 107 K N 1.629 121.952 120.400 -0.129 0.000 2.526 107 K HA 0.690 5.010 4.320 -0.000 0.000 0.214 107 K C 1.049 177.711 176.600 0.104 0.000 1.088 107 K CA 0.343 56.625 56.287 -0.009 0.000 1.058 107 K CB 0.791 33.280 32.500 -0.018 0.000 1.653 107 K HN 0.643 nan 8.250 nan 0.000 0.521 108 A N 1.358 124.292 122.820 0.189 0.000 1.257 108 A HA -0.220 4.100 4.320 -0.000 0.000 0.262 108 A C 0.968 178.724 177.584 0.286 0.000 1.061 108 A CA 1.309 53.479 52.037 0.223 0.000 1.094 108 A CB -1.944 17.125 19.000 0.113 0.000 1.471 108 A HN 0.648 nan 8.150 nan 0.000 0.723 109 G N -1.181 107.751 108.800 0.221 0.000 2.327 109 G HA2 0.531 4.491 3.960 -0.000 0.000 0.302 109 G HA3 0.531 4.491 3.960 -0.000 0.000 0.302 109 G C -0.336 174.779 174.900 0.358 0.000 1.113 109 G CA -0.174 45.054 45.100 0.213 0.000 0.921 109 G HN 0.520 nan 8.290 nan 0.000 0.425 110 F N 3.065 123.046 119.950 0.051 0.000 2.494 110 F HA 0.119 4.646 4.527 -0.000 0.000 0.351 110 F C 0.831 176.662 175.800 0.051 0.000 1.205 110 F CA -1.205 56.820 58.000 0.043 0.000 1.125 110 F CB 0.569 39.590 39.000 0.037 0.000 1.268 110 F HN 0.119 nan 8.300 nan 0.000 0.593 111 V N 3.644 123.656 119.914 0.162 0.000 2.324 111 V HA 0.273 4.393 4.120 -0.000 0.000 0.244 111 V C 0.706 176.823 176.094 0.038 0.000 1.144 111 V CA -0.384 61.967 62.300 0.085 0.000 1.158 111 V CB -0.735 31.116 31.823 0.048 0.000 1.254 111 V HN 0.724 nan 8.190 nan 0.000 0.492 112 A N 7.882 130.732 122.820 0.050 0.000 2.644 112 A HA 0.709 5.029 4.320 -0.000 0.000 0.343 112 A C -2.611 174.959 177.584 -0.024 0.000 1.324 112 A CA -1.627 50.396 52.037 -0.023 0.000 0.846 112 A CB 0.564 19.543 19.000 -0.035 0.000 1.128 112 A HN 0.511 nan 8.150 nan 0.000 0.484 113 P HA 0.270 nan 4.420 nan 0.000 0.281 113 P C -0.289 177.030 177.300 0.033 0.000 1.252 113 P CA 0.322 63.434 63.100 0.020 0.000 0.778 113 P CB 1.238 32.961 31.700 0.038 0.000 0.895 114 T N 2.400 116.994 114.554 0.066 0.000 2.772 114 T HA 0.598 4.948 4.350 -0.000 0.000 0.288 114 T C -0.239 174.537 174.700 0.128 0.000 0.994 114 T CA -0.257 61.909 62.100 0.110 0.000 0.951 114 T CB 0.770 69.697 68.868 0.098 0.000 0.933 114 T HN 0.366 nan 8.240 nan 0.000 0.447 115 A N 3.465 126.385 122.820 0.166 0.000 2.335 115 A HA 0.672 4.992 4.320 -0.000 0.000 0.304 115 A C 0.479 178.136 177.584 0.121 0.000 1.118 115 A CA -0.597 51.554 52.037 0.190 0.000 0.757 115 A CB 0.520 19.668 19.000 0.248 0.000 1.188 115 A HN 0.915 nan 8.150 nan 0.000 0.460 116 D N 1.608 122.038 120.400 0.051 0.000 4.304 116 D HA -0.274 4.366 4.640 -0.000 0.000 0.242 116 D C 0.408 176.546 176.300 -0.270 0.000 0.625 116 D CA 2.723 56.666 54.000 -0.095 0.000 0.997 116 D CB -0.407 40.353 40.800 -0.066 0.000 0.459 116 D HN 0.721 nan 8.370 nan 0.000 0.378 117 E N -0.001 119.770 120.200 -0.715 0.000 2.884 117 E HA 0.267 4.617 4.350 -0.000 0.000 0.221 117 E C 0.743 176.977 176.600 -0.610 0.000 1.137 117 E CA 0.320 56.331 56.400 -0.649 0.000 1.160 117 E CB 0.572 29.862 29.700 -0.683 0.000 1.385 117 E HN 0.482 nan 8.360 nan 0.000 0.442 118 T N 0.263 114.661 114.554 -0.261 0.000 2.280 118 T HA -0.185 4.165 4.350 -0.000 0.000 0.172 118 T C 0.893 175.551 174.700 -0.070 0.000 1.809 118 T CA 1.384 63.438 62.100 -0.077 0.000 1.280 118 T CB -0.340 68.531 68.868 0.004 0.000 0.877 118 T HN 0.407 nan 8.240 nan 0.000 0.369 119 I N -3.766 116.684 120.570 -0.200 0.000 2.959 119 I HA 0.643 4.813 4.170 -0.000 0.000 0.309 119 I C -1.669 174.295 176.117 -0.254 0.000 1.604 119 I CA -1.274 59.892 61.300 -0.224 0.000 0.932 119 I CB 1.386 39.233 38.000 -0.256 0.000 1.334 119 I HN 0.709 nan 8.210 nan 0.000 0.590 120 A N 2.087 124.780 122.820 -0.212 0.000 2.709 120 A HA 0.712 5.032 4.320 -0.000 0.000 0.332 120 A C -1.926 175.548 177.584 -0.184 0.000 1.241 120 A CA -1.289 50.625 52.037 -0.204 0.000 0.782 120 A CB -0.022 18.874 19.000 -0.172 0.000 1.109 120 A HN 0.689 nan 8.150 nan 0.000 0.472 121 P HA -0.109 nan 4.420 nan 0.000 0.216 121 P C 0.905 178.115 177.300 -0.150 0.000 1.153 121 P CA 0.870 63.894 63.100 -0.127 0.000 0.848 121 P CB 0.144 31.808 31.700 -0.060 0.000 0.787 122 S N -0.375 115.179 115.700 -0.242 0.000 2.546 122 S HA 0.005 4.475 4.470 -0.000 0.000 0.290 122 S C 1.135 175.661 174.600 -0.123 0.000 1.290 122 S CA -0.050 58.007 58.200 -0.238 0.000 1.069 122 S CB 0.285 63.167 63.200 -0.531 0.000 0.846 122 S HN -0.045 nan 8.310 nan 0.000 0.495 123 K N 3.130 123.489 120.400 -0.067 0.000 2.350 123 K HA 0.154 4.474 4.320 -0.000 0.000 0.196 123 K C 1.079 177.676 176.600 -0.006 0.000 1.084 123 K CA 1.118 57.377 56.287 -0.047 0.000 0.967 123 K CB -0.036 32.425 32.500 -0.067 0.000 0.950 123 K HN 0.840 nan 8.250 nan 0.000 0.512 124 D N 0.011 120.421 120.400 0.017 0.000 4.484 124 D HA -0.393 4.247 4.640 -0.000 0.000 0.247 124 D C 1.326 177.633 176.300 0.011 0.000 1.020 124 D CA 3.183 57.202 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 0.406 nan 8.370 nan 0.000 0.427 125 I N -2.940 117.633 120.570 0.005 0.000 4.869 125 I HA -0.455 3.715 4.170 -0.000 0.000 0.040 125 I C 1.197 177.320 176.117 0.011 0.000 0.634 125 I CA 2.584 63.886 61.300 0.003 0.000 0.364 125 I CB -2.230 35.762 38.000 -0.014 0.000 0.410 125 I HN 0.154 nan 8.210 nan 0.000 0.151 126 V N 1.623 121.542 119.914 0.007 0.000 3.484 126 V HA 0.067 4.187 4.120 -0.000 0.000 0.304 126 V C 1.231 177.334 176.094 0.014 0.000 1.116 126 V CA 0.666 62.971 62.300 0.009 0.000 1.187 126 V CB 0.367 32.194 31.823 0.007 0.000 1.062 126 V HN 0.838 nan 8.190 nan 0.000 0.489 127 E N -1.246 118.963 120.200 0.015 0.000 2.694 127 E HA -0.233 4.117 4.350 -0.000 0.000 0.272 127 E C 0.633 177.239 176.600 0.010 0.000 1.040 127 E CA 0.598 57.011 56.400 0.022 0.000 0.809 127 E CB -1.072 28.649 29.700 0.034 0.000 1.389 127 E HN 0.678 nan 8.360 nan 0.000 0.413 128 L N 1.337 122.553 121.223 -0.012 0.000 2.081 128 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 128 L C -1.273 175.523 176.870 -0.123 0.000 1.080 128 L CA 2.439 57.244 54.840 -0.059 0.000 0.754 128 L CB -0.832 41.193 42.059 -0.057 0.000 0.893 128 L HN 0.078 nan 8.230 nan 0.000 0.433 129 P HA -0.054 nan 4.420 nan 0.000 0.258 129 P C -0.233 177.177 177.300 0.183 0.000 1.563 129 P CA -0.069 63.029 63.100 -0.004 0.000 1.241 129 P CB -1.008 30.743 31.700 0.085 0.000 1.811 130 F N -0.280 119.685 119.950 0.026 0.000 3.082 130 F HA -0.275 4.252 4.527 -0.000 0.000 0.272 130 F C 1.034 176.850 175.800 0.025 0.000 0.936 130 F CA 1.073 59.088 58.000 0.026 0.000 0.920 130 F CB -1.216 37.800 39.000 0.027 0.000 0.901 130 F HN 0.372 nan 8.300 nan 0.000 0.695 131 R N -0.548 120.052 120.500 0.166 0.000 2.888 131 R HA 0.520 4.860 4.340 -0.000 0.000 0.264 131 R C 0.090 176.435 176.300 0.074 0.000 1.045 131 R CA -0.194 55.973 56.100 0.111 0.000 0.962 131 R CB 1.562 31.917 30.300 0.092 0.000 1.210 131 R HN 0.061 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 0.055 4.405 4.350 -0.000 0.000 0.296 132 T C 1.626 176.351 174.700 0.041 0.000 0.938 132 T CA -0.584 61.546 62.100 0.051 0.000 1.119 132 T CB 0.071 68.968 68.868 0.048 0.000 0.891 132 T HN 0.567 nan 8.240 nan 0.000 0.526 133 C N 3.313 122.634 119.300 0.036 0.000 2.353 133 C HA -0.169 4.291 4.460 -0.000 0.000 0.272 133 C C 1.096 176.101 174.990 0.025 0.000 1.165 133 C CA 1.010 60.045 59.018 0.028 0.000 1.786 133 C CB -1.271 26.486 27.740 0.027 0.000 2.071 133 C HN 0.906 nan 8.230 nan 0.000 0.451 134 D N 0.124 120.540 120.400 0.027 0.000 2.467 134 D HA 0.557 5.197 4.640 -0.000 0.000 0.220 134 D C 0.599 176.914 176.300 0.024 0.000 1.103 134 D CA -0.099 53.914 54.000 0.021 0.000 0.886 134 D CB 0.260 41.072 40.800 0.019 0.000 1.025 134 D HN 0.274 nan 8.370 nan 0.000 0.514 135 L N 0.951 122.187 121.223 0.023 0.000 6.079 135 L HA -0.348 3.992 4.340 -0.000 0.000 0.053 135 L C 0.781 177.669 176.870 0.030 0.000 2.483 135 L CA 1.218 56.072 54.840 0.024 0.000 1.581 135 L CB -0.733 41.338 42.059 0.019 0.000 2.843 135 L HN 0.409 nan 8.230 nan 0.000 1.020 136 D N -0.386 120.032 120.400 0.029 0.000 2.525 136 D HA 0.149 4.789 4.640 -0.000 0.000 0.229 136 D C 0.565 176.885 176.300 0.033 0.000 1.202 136 D CA 0.686 54.706 54.000 0.033 0.000 0.828 136 D CB 0.013 40.831 40.800 0.031 0.000 1.008 136 D HN 0.576 nan 8.370 nan 0.000 0.493 137 D N -2.577 117.842 120.400 0.032 0.000 2.455 137 D HA 0.004 4.644 4.640 -0.000 0.000 0.228 137 D C 1.653 177.976 176.300 0.038 0.000 1.070 137 D CA 0.038 54.057 54.000 0.031 0.000 0.881 137 D CB -0.016 40.799 40.800 0.025 0.000 1.087 137 D HN -0.110 nan 8.370 nan 0.000 0.498 138 S N 0.645 116.370 115.700 0.042 0.000 2.461 138 S HA -0.370 4.100 4.470 -0.000 0.000 0.266 138 S C 2.086 176.722 174.600 0.059 0.000 1.138 138 S CA 2.355 60.587 58.200 0.053 0.000 1.146 138 S CB -1.007 62.224 63.200 0.051 0.000 1.042 138 S HN 0.614 nan 8.310 nan 0.000 0.448 139 S N 2.640 118.372 115.700 0.053 0.000 2.359 139 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 139 S C 2.093 176.728 174.600 0.057 0.000 1.038 139 S CA 1.267 59.500 58.200 0.055 0.000 1.051 139 S CB -0.995 62.236 63.200 0.051 0.000 0.944 139 S HN 0.674 nan 8.310 nan 0.000 0.433 140 A N 2.199 125.048 122.820 0.049 0.000 1.897 140 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 140 A C 2.600 180.210 177.584 0.044 0.000 1.181 140 A CA 2.179 54.242 52.037 0.044 0.000 0.620 140 A CB -1.660 17.361 19.000 0.035 0.000 0.821 140 A HN 0.792 nan 8.150 nan 0.000 0.443 141 T N -1.982 112.599 114.554 0.045 0.000 2.821 141 T HA 0.105 4.455 4.350 -0.000 0.000 0.267 141 T C 1.938 176.677 174.700 0.065 0.000 1.046 141 T CA 1.394 63.519 62.100 0.042 0.000 1.139 141 T CB -0.572 68.316 68.868 0.032 0.000 0.871 141 T HN 0.545 nan 8.240 nan 0.000 0.454 142 A N 0.844 123.723 122.820 0.097 0.000 2.024 142 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 142 A C 2.709 180.366 177.584 0.122 0.000 1.164 142 A CA 1.411 53.530 52.037 0.136 0.000 0.643 142 A CB -1.649 17.425 19.000 0.123 0.000 0.806 142 A HN 0.733 nan 8.150 nan 0.000 0.451 143 C N -1.037 118.323 119.300 0.101 0.000 2.367 143 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 143 C C 2.686 177.745 174.990 0.116 0.000 1.195 143 C CA 1.398 60.488 59.018 0.121 0.000 1.756 143 C CB -1.555 26.245 27.740 0.100 0.000 2.046 143 C HN 0.529 nan 8.230 nan 0.000 0.453 144 V N 0.769 120.701 119.914 0.030 0.000 2.287 144 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 144 V C 2.040 178.142 176.094 0.013 0.000 1.053 144 V CA 1.889 64.168 62.300 -0.035 0.000 1.027 144 V CB -0.785 31.007 31.823 -0.052 0.000 0.646 144 V HN 0.517 nan 8.190 nan 0.000 0.447 145 R N 0.466 121.005 120.500 0.066 0.000 2.391 145 R HA 0.100 4.440 4.340 -0.000 0.000 0.225 145 R C 1.477 177.894 176.300 0.196 0.000 1.079 145 R CA 0.329 56.496 56.100 0.110 0.000 1.147 145 R CB -0.347 30.005 30.300 0.088 0.000 1.103 145 R HN 0.620 nan 8.270 nan 0.000 0.499 146 N N -0.599 118.198 118.700 0.162 0.000 2.575 146 N HA -0.093 4.647 4.740 -0.000 0.000 0.258 146 N C 1.449 177.069 175.510 0.183 0.000 1.019 146 N CA 0.262 53.414 53.050 0.170 0.000 0.909 146 N CB 0.210 38.789 38.487 0.153 0.000 1.728 146 N HN 0.257 nan 8.380 nan 0.000 0.604 147 H N 0.697 119.828 119.070 0.102 0.000 2.370 147 H HA 0.234 4.790 4.556 -0.000 0.000 0.304 147 H C 2.084 177.485 175.328 0.122 0.000 1.055 147 H CA 2.075 58.193 56.048 0.116 0.000 1.373 147 H CB -0.475 29.365 29.762 0.131 0.000 1.423 147 H HN 0.170 nan 8.280 nan 0.000 0.533 148 C N -0.098 119.006 119.300 -0.326 0.000 2.587 148 C HA 0.072 4.532 4.460 -0.000 0.000 0.282 148 C C 1.368 176.277 174.990 -0.136 0.000 1.277 148 C CA 0.839 59.655 59.018 -0.337 0.000 1.702 148 C CB -0.430 27.114 27.740 -0.326 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 -0.096 0.000 3.484 149 Q HA 0.393 4.733 4.340 -0.000 0.000 0.255 149 Q C -0.911 175.119 176.000 0.050 0.000 0.909 149 Q CA -0.185 55.550 55.803 -0.113 0.000 0.774 149 Q CB 0.821 29.406 28.738 -0.257 0.000 1.431 149 Q HN 0.495 nan 8.270 nan 0.000 0.423 150 A N 1.056 123.968 122.820 0.154 0.000 2.569 150 A HA 0.246 4.566 4.320 -0.000 0.000 0.288 150 A C 1.030 178.736 177.584 0.204 0.000 1.326 150 A CA 0.837 52.986 52.037 0.187 0.000 0.978 150 A CB -0.482 18.607 19.000 0.149 0.000 1.054 150 A HN 0.661 nan 8.150 nan 0.000 0.558 151 G N 1.148 109.999 108.800 0.085 0.000 3.530 151 G HA2 0.381 4.341 3.960 -0.000 0.000 0.269 151 G HA3 0.381 4.341 3.960 -0.000 0.000 0.269 151 G C 0.462 175.129 174.900 -0.388 0.000 1.314 151 G CA 0.143 45.173 45.100 -0.115 0.000 1.441 151 G HN 0.926 nan 8.290 nan 0.000 0.595 152 H N -0.762 118.289 119.070 -0.032 0.000 2.286 152 H HA 0.091 4.647 4.556 -0.000 0.000 0.163 152 H C 0.976 176.249 175.328 -0.092 0.000 1.015 152 H CA -0.157 55.850 56.048 -0.068 0.000 1.107 152 H CB 0.267 30.003 29.762 -0.044 0.000 1.050 152 H HN 0.358 nan 8.280 nan 0.000 0.360 153 D N 0.985 121.444 120.400 0.099 0.000 2.319 153 D HA 0.194 4.834 4.640 -0.000 0.000 0.235 153 D C 0.778 177.101 176.300 0.038 0.000 1.304 153 D CA 1.223 55.266 54.000 0.070 0.000 0.894 153 D CB 1.366 42.189 40.800 0.039 0.000 1.183 153 D HN 0.561 nan 8.370 nan 0.000 0.472 154 G N -1.362 107.479 108.800 0.068 0.000 2.609 154 G HA2 0.099 4.059 3.960 -0.000 0.000 0.082 154 G HA3 0.099 4.059 3.960 -0.000 0.000 0.082 154 G C 0.670 175.455 174.900 -0.192 0.000 1.075 154 G CA 0.115 45.212 45.100 -0.006 0.000 1.172 154 G HN 0.423 nan 8.290 nan 0.000 0.532 155 V N 1.694 121.477 119.914 -0.218 0.000 2.220 155 V HA -0.056 4.064 4.120 -0.000 0.000 0.242 155 V C 2.211 177.580 176.094 -1.209 0.000 1.041 155 V CA 2.474 64.391 62.300 -0.638 0.000 0.990 155 V CB -0.860 30.734 31.823 -0.381 0.000 0.634 155 V HN 0.775 nan 8.190 nan 0.000 0.452 156 I N -1.279 118.441 120.570 -1.417 0.000 3.555 156 I HA 0.402 4.572 4.170 -0.000 0.000 0.343 156 I C -0.370 175.180 176.117 -0.945 0.000 1.426 156 I CA -0.040 60.621 61.300 -1.065 0.000 1.157 156 I CB -0.410 37.255 38.000 -0.559 0.000 1.526 156 I HN 0.258 nan 8.210 nan 0.000 0.461 157 H N 2.363 121.331 119.070 -0.170 0.000 2.782 157 H HA 0.469 5.025 4.556 -0.000 0.000 0.347 157 H C -0.591 174.696 175.328 -0.069 0.000 1.038 157 H CA -1.404 54.613 56.048 -0.053 0.000 1.255 157 H CB 1.949 31.676 29.762 -0.059 0.000 1.623 157 H HN 0.398 nan 8.280 nan 0.000 0.525 158 L N 3.925 125.200 121.223 0.087 0.000 3.147 158 L HA -0.155 4.185 4.340 -0.000 0.000 0.550 158 L C -2.439 174.403 176.870 -0.047 0.000 1.001 158 L CA -0.206 54.645 54.840 0.019 0.000 1.283 158 L CB -0.116 41.958 42.059 0.025 0.000 1.248 158 L HN 0.545 nan 8.230 nan 0.000 0.613 159 P HA 0.243 nan 4.420 nan 0.000 0.214 159 P C 1.050 178.250 177.300 -0.167 0.000 1.849 159 P CA -0.317 62.719 63.100 -0.106 0.000 1.022 159 P CB -0.170 31.477 31.700 -0.088 0.000 1.912 160 I N 0.234 120.708 120.570 -0.160 0.000 2.265 160 I HA -0.117 4.053 4.170 -0.000 0.000 0.225 160 I C 2.064 177.900 176.117 -0.467 0.000 1.061 160 I CA 0.948 62.116 61.300 -0.221 0.000 1.357 160 I CB -1.084 36.858 38.000 -0.096 0.000 1.150 160 I HN -0.087 nan 8.210 nan 0.000 0.402 161 L N 0.412 121.479 121.223 -0.259 0.000 2.675 161 L HA 0.045 4.385 4.340 -0.000 0.000 0.238 161 L C 0.863 177.703 176.870 -0.049 0.000 1.155 161 L CA 0.303 55.057 54.840 -0.143 0.000 0.881 161 L CB -0.233 41.878 42.059 0.088 0.000 1.008 161 L HN 0.282 nan 8.230 nan 0.000 0.443 162 S N -0.350 115.170 115.700 -0.301 0.000 2.399 162 S HA 0.591 5.061 4.470 -0.000 0.000 0.215 162 S C 0.405 174.791 174.600 -0.357 0.000 1.456 162 S CA 0.125 58.214 58.200 -0.185 0.000 1.199 162 S CB 0.500 63.720 63.200 0.032 0.000 1.063 162 S HN 0.544 nan 8.310 nan 0.000 0.476 163 G N 4.249 112.659 108.800 -0.649 0.000 2.261 163 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.228 163 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.228 163 G C -0.305 174.345 174.900 -0.418 0.000 2.090 163 G CA 0.059 44.963 45.100 -0.327 0.000 1.588 163 G HN 0.748 nan 8.290 nan 0.000 0.520 164 D N 1.252 121.406 120.400 -0.411 0.000 3.168 164 D HA 0.535 5.175 4.640 -0.000 0.000 0.255 164 D C 1.290 177.437 176.300 -0.255 0.000 1.314 164 D CA -0.528 53.336 54.000 -0.227 0.000 0.900 164 D CB -0.454 40.288 40.800 -0.096 0.000 1.072 164 D HN 0.308 nan 8.370 nan 0.000 0.487 165 F N 0.868 120.843 119.950 0.042 0.000 2.222 165 F HA -0.340 4.187 4.527 -0.000 0.000 0.281 165 F C 1.389 177.223 175.800 0.056 0.000 1.130 165 F CA 1.363 59.389 58.000 0.044 0.000 1.368 165 F CB -0.380 38.641 39.000 0.035 0.000 0.890 165 F HN 0.122 nan 8.300 nan 0.000 0.524 166 K N 0.355 120.848 120.400 0.155 0.000 2.535 166 K HA 0.329 4.649 4.320 -0.000 0.000 0.253 166 K C -0.084 176.571 176.600 0.090 0.000 0.953 166 K CA -0.400 55.960 56.287 0.122 0.000 0.863 166 K CB 1.689 34.250 32.500 0.101 0.000 1.111 166 K HN 0.023 nan 8.250 nan 0.000 0.431 167 L N 3.548 124.820 121.223 0.082 0.000 2.610 167 L HA 0.037 4.377 4.340 -0.000 0.000 0.232 167 L C -1.150 175.771 176.870 0.084 0.000 1.149 167 L CA 0.207 55.090 54.840 0.072 0.000 0.872 167 L CB -0.633 41.453 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 0.630 177.971 177.300 0.068 0.000 1.146 168 P CA 1.399 64.553 63.100 0.089 0.000 0.813 168 P CB 0.128 31.886 31.700 0.098 0.000 0.778 169 N N -2.191 116.548 118.700 0.064 0.000 2.382 169 N HA 0.048 4.788 4.740 -0.000 0.000 0.200 169 N C 0.098 175.648 175.510 0.067 0.000 1.122 169 N CA 0.232 53.316 53.050 0.056 0.000 0.870 169 N CB 0.208 38.715 38.487 0.035 0.000 1.176 169 N HN 0.144 nan 8.380 nan 0.000 0.474 170 E N -0.034 120.216 120.200 0.084 0.000 2.156 170 E HA 0.130 4.480 4.350 -0.000 0.000 0.279 170 E C -0.045 176.644 176.600 0.149 0.000 0.965 170 E CA -0.414 56.047 56.400 0.101 0.000 0.789 170 E CB 1.380 31.136 29.700 0.093 0.000 1.098 170 E HN 0.169 nan 8.360 nan 0.000 0.397 171 H N 3.115 122.204 119.070 0.031 0.000 2.297 171 H HA -0.145 4.411 4.556 -0.000 0.000 0.289 171 H C -1.273 174.071 175.328 0.027 0.000 1.105 171 H CA 1.741 57.806 56.048 0.028 0.000 1.219 171 H CB -0.880 28.898 29.762 0.026 0.000 1.351 171 H HN 0.509 nan 8.280 nan 0.000 0.481 172 P HA 0.070 nan 4.420 nan 0.000 0.306 172 P C -0.282 177.009 177.300 -0.015 0.000 1.301 172 P CA 0.353 63.450 63.100 -0.006 0.000 0.744 172 P CB 0.472 32.190 31.700 0.030 0.000 1.400 173 T N -3.787 110.782 114.554 0.024 0.000 2.912 173 T HA 0.547 4.897 4.350 -0.000 0.000 0.288 173 T C -0.366 174.310 174.700 -0.041 0.000 1.030 173 T CA -0.958 61.148 62.100 0.011 0.000 1.020 173 T CB 1.238 70.192 68.868 0.143 0.000 1.056 173 T HN 0.179 nan 8.240 nan 0.000 0.480 174 K N 2.464 122.769 120.400 -0.157 0.000 2.367 174 K HA 0.440 4.760 4.320 -0.000 0.000 0.263 174 K C -2.821 173.646 176.600 -0.222 0.000 1.000 174 K CA -2.047 54.113 56.287 -0.212 0.000 0.891 174 K CB 1.429 33.647 32.500 -0.471 0.000 1.117 174 K HN 0.377 nan 8.250 nan 0.000 0.443 175 P HA 0.079 nan 4.420 nan 0.000 0.275 175 P C -0.835 176.350 177.300 -0.190 0.000 1.227 175 P CA -0.597 62.407 63.100 -0.161 0.000 0.781 175 P CB 0.608 32.287 31.700 -0.035 0.000 0.906 176 L N 3.337 124.385 121.223 -0.291 0.000 2.295 176 L HA 0.185 4.525 4.340 -0.000 0.000 0.288 176 L C 0.282 176.859 176.870 -0.487 0.000 1.079 176 L CA -0.130 54.559 54.840 -0.250 0.000 0.830 176 L CB -0.372 41.589 42.059 -0.163 0.000 1.200 176 L HN 0.280 nan 8.230 nan 0.000 0.438 177 D N 3.054 123.202 120.400 -0.421 0.000 2.359 177 D HA 0.136 4.776 4.640 -0.000 0.000 0.273 177 D C -1.051 175.103 176.300 -0.244 0.000 1.362 177 D CA 0.372 54.157 54.000 -0.358 0.000 1.010 177 D CB 0.121 40.840 40.800 -0.135 0.000 1.090 177 D HN 0.543 nan 8.370 nan 0.000 0.521 178 D N 0.454 120.703 120.400 -0.253 0.000 2.936 178 D HA 0.179 4.819 4.640 -0.000 0.000 0.238 178 D C 1.021 177.264 176.300 -0.096 0.000 1.248 178 D CA -0.867 53.044 54.000 -0.148 0.000 0.903 178 D CB 1.287 42.002 40.800 -0.142 0.000 1.544 178 D HN 0.129 nan 8.370 nan 0.000 0.543 179 T N -1.477 113.053 114.554 -0.040 0.000 2.635 179 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 179 T C 1.048 175.752 174.700 0.007 0.000 1.040 179 T CA 1.056 63.150 62.100 -0.009 0.000 1.156 179 T CB -0.726 68.144 68.868 0.004 0.000 0.863 179 T HN 0.658 nan 8.240 nan 0.000 0.430 180 H N 4.796 123.826 119.070 -0.067 0.000 3.094 180 H HA 0.044 4.600 4.556 -0.000 0.000 0.320 180 H C -2.345 172.957 175.328 -0.043 0.000 1.000 180 H CA -1.508 54.503 56.048 -0.062 0.000 1.413 180 H CB 0.446 30.148 29.762 -0.100 0.000 1.405 180 H HN 0.131 nan 8.280 nan 0.000 0.586 181 P HA -0.089 nan 4.420 nan 0.000 0.250 181 P C -0.267 177.112 177.300 0.132 0.000 1.161 181 P CA 0.768 63.815 63.100 -0.088 0.000 0.863 181 P CB -0.529 31.096 31.700 -0.125 0.000 0.827 182 H N 0.741 119.831 119.070 0.033 0.000 2.731 182 H HA -0.175 4.381 4.556 -0.000 0.000 0.305 182 H C 0.544 175.963 175.328 0.151 0.000 1.132 182 H CA 1.026 57.130 56.048 0.094 0.000 1.148 182 H CB -1.097 28.748 29.762 0.139 0.000 1.379 182 H HN 0.624 nan 8.280 nan 0.000 0.398 183 D N 0.615 121.074 120.400 0.099 0.000 2.490 183 D HA -0.025 4.615 4.640 -0.000 0.000 0.255 183 D C 0.035 176.306 176.300 -0.047 0.000 1.248 183 D CA -0.113 53.886 54.000 -0.002 0.000 0.887 183 D CB 0.009 40.729 40.800 -0.133 0.000 0.978 183 D HN 0.128 nan 8.370 nan 0.000 0.491 184 K N 1.038 121.398 120.400 -0.067 0.000 1.948 184 K HA 0.039 4.359 4.320 -0.000 0.000 0.231 184 K C 0.030 176.551 176.600 -0.133 0.000 1.136 184 K CA -0.023 56.142 56.287 -0.204 0.000 1.185 184 K CB 0.066 32.309 32.500 -0.427 0.000 1.090 184 K HN 0.215 nan 8.250 nan 0.000 0.302 185 V N 1.059 120.905 119.914 -0.113 0.000 2.299 185 V HA 0.241 4.361 4.120 -0.000 0.000 0.255 185 V C 0.021 176.020 176.094 -0.159 0.000 1.100 185 V CA -0.912 61.334 62.300 -0.090 0.000 0.938 185 V CB 0.070 31.877 31.823 -0.027 0.000 1.139 185 V HN 0.342 nan 8.190 nan 0.000 0.490 186 L N 5.177 126.219 121.223 -0.302 0.000 2.451 186 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 186 L C 1.202 177.927 176.870 -0.242 0.000 1.258 186 L CA 0.900 55.520 54.840 -0.367 0.000 1.132 186 L CB -0.486 41.158 42.059 -0.691 0.000 1.361 186 L HN 0.773 nan 8.230 nan 0.000 0.438 187 T N 2.821 117.223 114.554 -0.253 0.000 2.822 187 T HA 0.033 4.383 4.350 -0.000 0.000 0.288 187 T C 0.946 175.551 174.700 -0.159 0.000 0.991 187 T CA -0.118 61.860 62.100 -0.203 0.000 1.176 187 T CB -0.066 68.612 68.868 -0.317 0.000 0.951 187 T HN 0.403 nan 8.240 nan 0.000 0.526 188 R N 1.082 121.546 120.500 -0.061 0.000 2.827 188 R HA 0.167 4.507 4.340 -0.000 0.000 0.269 188 R C 0.913 177.194 176.300 -0.031 0.000 1.048 188 R CA -0.580 55.495 56.100 -0.041 0.000 1.173 188 R CB 0.225 30.509 30.300 -0.026 0.000 1.070 188 R HN 0.772 nan 8.270 nan 0.000 0.498 189 C N 3.286 122.581 119.300 -0.009 0.000 2.657 189 C HA 0.088 4.548 4.460 -0.000 0.000 0.420 189 C C -0.986 174.041 174.990 0.060 0.000 1.323 189 C CA -1.588 57.452 59.018 0.037 0.000 1.894 189 C CB 0.116 27.902 27.740 0.077 0.000 2.681 189 C HN 0.625 nan 8.230 nan 0.000 0.613 190 P HA -0.144 nan 4.420 nan 0.000 0.216 190 P C 1.357 178.703 177.300 0.078 0.000 1.154 190 P CA 1.855 64.998 63.100 0.071 0.000 0.865 190 P CB -0.043 31.702 31.700 0.075 0.000 0.789 191 K N -0.970 119.483 120.400 0.089 0.000 2.147 191 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 191 K C 1.864 178.539 176.600 0.124 0.000 1.049 191 K CA 1.274 57.617 56.287 0.093 0.000 0.936 191 K CB -1.595 30.952 32.500 0.079 0.000 0.722 191 K HN 0.201 nan 8.250 nan 0.000 0.446 192 T N -0.041 114.622 114.554 0.182 0.000 2.918 192 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 192 T C 1.518 176.299 174.700 0.135 0.000 1.104 192 T CA 1.294 63.525 62.100 0.219 0.000 1.114 192 T CB -0.302 68.647 68.868 0.135 0.000 0.855 192 T HN 0.513 nan 8.240 nan 0.000 0.518 193 G N 0.745 109.604 108.800 0.098 0.000 2.855 193 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.231 193 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.231 193 G C 0.069 175.014 174.900 0.075 0.000 1.242 193 G CA 0.375 45.523 45.100 0.079 0.000 0.789 193 G HN 0.570 nan 8.290 nan 0.000 0.517 194 L N 1.240 122.514 121.223 0.085 0.000 2.277 194 L HA 0.756 5.096 4.340 -0.000 0.000 0.284 194 L C -0.467 176.442 176.870 0.065 0.000 1.028 194 L CA -0.726 54.165 54.840 0.084 0.000 0.835 194 L CB 1.269 43.397 42.059 0.115 0.000 1.215 194 L HN 0.166 nan 8.230 nan 0.000 0.425 195 L N 6.483 127.739 121.223 0.055 0.000 2.288 195 L HA 0.413 4.753 4.340 -0.000 0.000 0.283 195 L C -0.194 176.695 176.870 0.032 0.000 1.072 195 L CA 0.433 55.296 54.840 0.037 0.000 0.862 195 L CB 0.445 42.527 42.059 0.039 0.000 1.245 195 L HN 0.488 nan 8.230 nan 0.000 0.432 196 L N 2.223 123.460 121.223 0.022 0.000 2.400 196 L HA 0.624 4.964 4.340 -0.000 0.000 0.264 196 L C -0.123 176.761 176.870 0.024 0.000 1.061 196 L CA -0.921 53.928 54.840 0.016 0.000 0.799 196 L CB 1.780 43.836 42.059 -0.004 0.000 1.240 196 L HN 0.089 nan 8.230 nan 0.000 0.461 197 V N -0.062 119.869 119.914 0.028 0.000 2.495 197 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 197 V C -1.080 175.057 176.094 0.072 0.000 1.031 197 V CA -0.426 61.888 62.300 0.023 0.000 0.871 197 V CB 1.535 33.361 31.823 0.005 0.000 0.988 197 V HN 0.872 nan 8.190 nan 0.000 0.432 198 H N 2.462 121.528 119.070 -0.007 0.000 2.786 198 H HA 0.444 5.000 4.556 -0.000 0.000 0.284 198 H C -0.321 175.040 175.328 0.054 0.000 1.104 198 H CA -0.747 55.308 56.048 0.011 0.000 1.339 198 H CB 0.713 30.468 29.762 -0.011 0.000 1.427 198 H HN 0.529 nan 8.280 nan 0.000 0.497 199 D N 4.642 125.081 120.400 0.065 0.000 2.368 199 D HA -0.058 4.582 4.640 -0.000 0.000 0.268 199 D C 0.095 176.533 176.300 0.230 0.000 1.298 199 D CA 0.221 54.313 54.000 0.155 0.000 0.938 199 D CB 0.675 41.712 40.800 0.396 0.000 1.101 199 D HN 0.780 nan 8.370 nan 0.000 0.509 200 T N 1.906 116.540 114.554 0.134 0.000 3.462 200 T HA 0.042 4.392 4.350 -0.000 0.000 0.257 200 T C 1.429 176.308 174.700 0.298 0.000 1.015 200 T CA -0.290 61.947 62.100 0.228 0.000 1.135 200 T CB -0.400 68.639 68.868 0.286 0.000 1.061 200 T HN 0.424 nan 8.240 nan 0.000 0.772 201 H N 1.931 121.009 119.070 0.014 0.000 2.472 201 H HA -0.024 4.532 4.556 -0.000 0.000 0.296 201 H C 1.086 176.409 175.328 -0.010 0.000 1.120 201 H CA 0.759 56.721 56.048 -0.142 0.000 1.250 201 H CB 0.225 29.792 29.762 -0.326 0.000 1.366 201 H HN 0.783 nan 8.280 nan 0.000 0.524 202 A N 0.676 123.634 122.820 0.230 0.000 2.476 202 A HA 0.232 4.552 4.320 -0.000 0.000 0.280 202 A C -1.451 176.404 177.584 0.451 0.000 1.081 202 A CA -0.616 51.577 52.037 0.259 0.000 0.753 202 A CB 0.643 19.732 19.000 0.149 0.000 1.248 202 A HN 0.319 nan 8.150 nan 0.000 0.424 203 H N 2.419 121.686 119.070 0.330 0.000 2.746 203 H HA 0.714 5.270 4.556 -0.000 0.000 0.269 203 H C 0.362 175.749 175.328 0.099 0.000 1.248 203 H CA 0.583 56.811 56.048 0.299 0.000 1.258 203 H CB 0.625 30.667 29.762 0.466 0.000 1.441 203 H HN 0.885 nan 8.280 nan 0.000 0.508 204 A N 2.720 125.467 122.820 -0.122 0.000 2.665 204 A HA 0.078 4.398 4.320 -0.000 0.000 0.166 204 A C 0.949 178.472 177.584 -0.102 0.000 1.431 204 A CA 0.320 52.106 52.037 -0.417 0.000 1.883 204 A CB -0.472 18.031 19.000 -0.828 0.000 1.829 204 A HN 0.612 nan 8.150 nan 0.000 0.825 205 T N -2.111 112.518 114.554 0.126 0.000 2.914 205 T HA 0.611 4.961 4.350 -0.000 0.000 0.313 205 T C 1.349 176.165 174.700 0.194 0.000 1.137 205 T CA 0.743 62.967 62.100 0.207 0.000 0.946 205 T CB 0.706 69.748 68.868 0.289 0.000 1.558 205 T HN 1.340 nan 8.240 nan 0.000 0.565 206 A N -0.081 122.821 122.820 0.137 0.000 2.119 206 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 206 A C 2.429 180.066 177.584 0.088 0.000 1.152 206 A CA 1.525 53.621 52.037 0.097 0.000 0.708 206 A CB -1.506 17.530 19.000 0.060 0.000 0.805 206 A HN 1.760 nan 8.150 nan 0.000 0.460 207 V N -2.793 117.179 119.914 0.096 0.000 1.061 207 V HA -0.449 3.671 4.120 -0.000 0.000 0.116 207 V C 1.936 178.041 176.094 0.019 0.000 1.963 207 V CA 2.806 65.134 62.300 0.046 0.000 3.070 207 V CB -2.158 29.681 31.823 0.028 0.000 0.949 207 V HN 0.602 nan 8.190 nan 0.000 0.751 208 V N 1.272 121.186 119.914 0.001 0.000 2.469 208 V HA -0.118 4.002 4.120 -0.000 0.000 0.251 208 V C 3.026 179.119 176.094 -0.002 0.000 1.064 208 V CA 3.293 65.578 62.300 -0.025 0.000 1.066 208 V CB -0.898 30.887 31.823 -0.062 0.000 0.667 208 V HN 1.209 nan 8.190 nan 0.000 0.461 209 A N -0.199 122.637 122.820 0.027 0.000 1.892 209 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 209 A C 2.375 180.015 177.584 0.093 0.000 1.188 209 A CA 3.005 55.077 52.037 0.059 0.000 0.631 209 A CB -1.167 17.907 19.000 0.124 0.000 0.822 209 A HN 0.634 nan 8.150 nan 0.000 0.447 210 T N -0.006 114.624 114.554 0.127 0.000 2.732 210 T HA 0.099 4.449 4.350 -0.000 0.000 0.261 210 T C 2.238 177.022 174.700 0.141 0.000 1.040 210 T CA 1.528 63.732 62.100 0.173 0.000 1.145 210 T CB -0.836 68.146 68.868 0.191 0.000 0.866 210 T HN 0.647 nan 8.240 nan 0.000 0.427 211 A N 2.068 124.935 122.820 0.077 0.000 1.903 211 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 211 A C 2.678 180.277 177.584 0.024 0.000 1.191 211 A CA 2.398 54.456 52.037 0.036 0.000 0.638 211 A CB -1.375 17.623 19.000 -0.003 0.000 0.823 211 A HN 0.605 nan 8.150 nan 0.000 0.451 212 A N -0.589 122.234 122.820 0.004 0.000 1.841 212 A HA -0.066 4.254 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 2.768 54.800 52.037 -0.008 0.000 0.611 212 A CB -1.610 17.368 19.000 -0.037 0.000 0.835 212 A HN 0.911 nan 8.150 nan 0.000 0.443 213 T N -1.491 113.035 114.554 -0.047 0.000 2.778 213 T HA -0.267 4.083 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 1.569 63.652 62.100 -0.028 0.000 1.137 213 T CB -0.541 68.102 68.868 -0.375 0.000 0.860 213 T HN 0.508 nan 8.240 nan 0.000 0.468 214 R N 1.677 122.292 120.500 0.191 0.000 2.154 214 R HA -0.094 4.246 4.340 -0.000 0.000 0.248 214 R C 2.540 178.892 176.300 0.087 0.000 1.155 214 R CA 1.587 57.800 56.100 0.189 0.000 0.979 214 R CB -0.856 29.488 30.300 0.073 0.000 0.869 214 R HN 0.548 nan 8.270 nan 0.000 0.452 215 A N 1.228 124.097 122.820 0.081 0.000 2.121 215 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 215 A C 1.966 179.667 177.584 0.196 0.000 1.154 215 A CA 1.193 53.286 52.037 0.093 0.000 0.679 215 A CB -0.542 18.521 19.000 0.105 0.000 0.795 215 A HN 0.574 nan 8.150 nan 0.000 0.458 216 I N -2.171 118.516 120.570 0.195 0.000 2.614 216 I HA -0.137 4.033 4.170 -0.000 0.000 0.258 216 I C 1.903 178.099 176.117 0.131 0.000 1.189 216 I CA 1.283 62.688 61.300 0.175 0.000 1.462 216 I CB -0.520 37.437 38.000 -0.072 0.000 1.092 216 I HN 0.225 nan 8.210 nan 0.000 0.442 217 L N 0.143 121.427 121.223 0.102 0.000 1.989 217 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 217 L C 2.505 179.414 176.870 0.064 0.000 1.071 217 L CA 2.163 57.048 54.840 0.075 0.000 0.749 217 L CB -0.285 41.807 42.059 0.054 0.000 0.890 217 L HN 0.243 nan 8.230 nan 0.000 0.431 218 M N -0.976 118.649 119.600 0.042 0.000 2.082 218 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 218 M C 2.160 178.473 176.300 0.021 0.000 1.069 218 M CA 1.712 57.014 55.300 0.002 0.000 1.102 218 M CB -1.211 31.357 32.600 -0.052 0.000 1.336 218 M HN 0.284 nan 8.290 nan 0.000 0.404 219 H N 0.708 119.793 119.070 0.025 0.000 2.296 219 H HA -0.211 4.345 4.556 -0.000 0.000 0.291 219 H C 1.762 177.111 175.328 0.035 0.000 1.074 219 H CA 2.241 58.305 56.048 0.027 0.000 1.176 219 H CB -0.869 28.893 29.762 -0.000 0.000 1.357 219 H HN 0.386 nan 8.280 nan 0.000 0.520 220 D N 0.629 121.123 120.400 0.156 0.000 2.203 220 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 220 D C 2.528 178.879 176.300 0.084 0.000 0.997 220 D CA 0.659 54.712 54.000 0.088 0.000 0.863 220 D CB -0.428 40.399 40.800 0.046 0.000 0.928 220 D HN 0.316 nan 8.370 nan 0.000 0.458 221 L N -0.108 121.163 121.223 0.080 0.000 2.023 221 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 221 L C 2.366 179.289 176.870 0.088 0.000 1.073 221 L CA 0.754 55.631 54.840 0.063 0.000 0.745 221 L CB -0.162 41.920 42.059 0.038 0.000 0.900 221 L HN 0.003 nan 8.230 nan 0.000 0.435 222 L N -1.775 119.522 121.223 0.122 0.000 2.509 222 L HA 0.004 4.344 4.340 -0.000 0.000 0.222 222 L C 2.177 179.283 176.870 0.393 0.000 1.123 222 L CA 0.217 55.183 54.840 0.211 0.000 0.856 222 L CB -0.588 41.576 42.059 0.174 0.000 0.985 222 L HN 0.214 nan 8.230 nan 0.000 0.456 223 T N -1.315 113.403 114.554 0.273 0.000 2.755 223 T HA -0.099 4.251 4.350 -0.000 0.000 0.251 223 T C 1.425 176.247 174.700 0.202 0.000 1.044 223 T CA 1.206 63.470 62.100 0.274 0.000 1.154 223 T CB 0.034 69.000 68.868 0.164 0.000 0.866 223 T HN 0.105 nan 8.240 nan 0.000 0.416 224 S N -0.110 115.665 115.700 0.124 0.000 2.438 224 S HA 0.575 5.045 4.470 -0.000 0.000 0.227 224 S C 1.138 175.772 174.600 0.057 0.000 1.265 224 S CA 0.441 58.687 58.200 0.077 0.000 1.265 224 S CB -1.133 62.102 63.200 0.058 0.000 0.987 224 S HN 0.590 nan 8.310 nan 0.000 0.502 225 A N 1.578 124.436 122.820 0.063 0.000 1.692 225 A HA -0.234 4.086 4.320 -0.000 0.000 0.227 225 A C 0.521 178.126 177.584 0.034 0.000 0.391 225 A CA 1.677 53.739 52.037 0.040 0.000 1.099 225 A CB -1.576 17.435 19.000 0.020 0.000 1.456 225 A HN 0.622 nan 8.150 nan 0.000 0.714 226 N N -1.503 117.218 118.700 0.034 0.000 2.367 226 N HA 0.523 5.263 4.740 -0.000 0.000 0.278 226 N C -0.670 174.861 175.510 0.035 0.000 1.117 226 N CA 0.231 53.300 53.050 0.031 0.000 0.867 226 N CB 1.942 40.443 38.487 0.022 0.000 1.649 226 N HN 1.070 nan 8.380 nan 0.000 0.479 227 A N 1.746 124.589 122.820 0.038 0.000 2.541 227 A HA 0.035 4.355 4.320 -0.000 0.000 0.293 227 A C 0.008 177.616 177.584 0.041 0.000 1.307 227 A CA 0.211 52.273 52.037 0.042 0.000 0.978 227 A CB -0.655 18.375 19.000 0.050 0.000 1.111 227 A HN 0.539 nan 8.150 nan 0.000 0.535 228 D N 3.044 123.466 120.400 0.035 0.000 2.342 228 D HA 0.278 4.918 4.640 -0.000 0.000 0.260 228 D C 0.760 177.085 176.300 0.041 0.000 1.278 228 D CA 0.940 54.960 54.000 0.034 0.000 0.910 228 D CB 0.062 40.878 40.800 0.027 0.000 1.079 228 D HN 0.671 nan 8.370 nan 0.000 0.496 229 D N 2.473 122.900 120.400 0.045 0.000 4.400 229 D HA -0.362 4.278 4.640 -0.000 0.000 0.247 229 D C 1.480 177.827 176.300 0.079 0.000 1.182 229 D CA 2.609 56.642 54.000 0.055 0.000 2.203 229 D CB -1.243 39.583 40.800 0.045 0.000 1.203 229 D HN 0.658 nan 8.370 nan 0.000 0.438 230 G N -0.398 108.451 108.800 0.081 0.000 2.879 230 G HA2 -0.549 3.411 3.960 -0.000 0.000 0.353 230 G HA3 -0.549 3.411 3.960 -0.000 0.000 0.353 230 G C 0.875 175.860 174.900 0.141 0.000 1.182 230 G CA 1.757 46.923 45.100 0.111 0.000 0.957 230 G HN 0.630 nan 8.290 nan 0.000 0.587 231 H N 1.016 120.138 119.070 0.087 0.000 2.426 231 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 231 H C 2.635 178.009 175.328 0.077 0.000 1.107 231 H CA 2.366 58.470 56.048 0.093 0.000 1.298 231 H CB -0.087 29.716 29.762 0.069 0.000 1.377 231 H HN 0.505 nan 8.280 nan 0.000 0.519 232 Q N 0.208 120.062 119.800 0.090 0.000 2.152 232 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 232 Q C 2.149 178.144 176.000 -0.008 0.000 0.985 232 Q CA 1.861 57.691 55.803 0.045 0.000 0.863 232 Q CB -0.268 28.503 28.738 0.054 0.000 0.904 232 Q HN 0.588 nan 8.270 nan 0.000 0.422 233 A N 0.391 123.206 122.820 -0.009 0.000 1.911 233 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 233 A C 2.128 179.675 177.584 -0.062 0.000 1.189 233 A CA 0.633 52.656 52.037 -0.023 0.000 0.639 233 A CB -0.302 18.714 19.000 0.027 0.000 0.839 233 A HN 0.357 nan 8.150 nan 0.000 0.449 234 R N 0.851 121.327 120.500 -0.039 0.000 2.139 234 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 234 R C 2.530 178.692 176.300 -0.231 0.000 1.145 234 R CA 1.671 57.765 56.100 -0.008 0.000 0.976 234 R CB -0.416 29.979 30.300 0.158 0.000 0.866 234 R HN 0.737 nan 8.270 nan 0.000 0.449 235 S N 0.758 116.149 115.700 -0.515 0.000 2.343 235 S HA -0.162 4.308 4.470 -0.000 0.000 0.219 235 S C 2.264 176.786 174.600 -0.130 0.000 1.033 235 S CA 1.018 58.992 58.200 -0.377 0.000 1.014 235 S CB -0.508 62.568 63.200 -0.208 0.000 0.915 235 S HN 0.375 nan 8.310 nan 0.000 0.435 236 A N 1.245 123.996 122.820 -0.114 0.000 1.845 236 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 236 A C 2.585 180.074 177.584 -0.158 0.000 1.195 236 A CA 1.580 53.558 52.037 -0.099 0.000 0.616 236 A CB -1.717 17.231 19.000 -0.085 0.000 0.832 236 A HN 0.730 nan 8.150 nan 0.000 0.443 237 C N -2.228 116.919 119.300 -0.254 0.000 2.382 237 C HA -0.173 4.287 4.460 -0.000 0.000 0.274 237 C C 0.736 175.254 174.990 -0.787 0.000 1.180 237 C CA 0.614 59.309 59.018 -0.539 0.000 1.799 237 C CB -1.652 25.653 27.740 -0.724 0.000 2.094 237 C HN 0.551 nan 8.230 nan 0.000 0.468 238 Y N 0.040 120.295 120.300 -0.076 0.000 2.334 238 Y HA 0.480 5.030 4.550 -0.000 0.000 0.336 238 Y C 0.973 176.858 175.900 -0.025 0.000 0.960 238 Y CA -0.394 57.671 58.100 -0.058 0.000 1.164 238 Y CB 0.100 38.519 38.460 -0.068 0.000 1.155 238 Y HN 0.222 nan 8.280 nan 0.000 0.478 239 G N 5.584 114.433 108.800 0.082 0.000 2.635 239 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.264 239 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.264 239 G C -2.502 172.449 174.900 0.085 0.000 0.583 239 G CA -0.895 44.247 45.100 0.070 0.000 1.071 239 G HN 0.406 nan 8.290 nan 0.000 0.270 240 P HA 0.281 nan 4.420 nan 0.000 0.271 240 P C -0.006 177.337 177.300 0.072 0.000 1.233 240 P CA 0.039 63.192 63.100 0.088 0.000 0.764 240 P CB 1.001 32.764 31.700 0.103 0.000 0.825 241 A N 5.023 127.883 122.820 0.066 0.000 2.444 241 A HA 0.312 4.632 4.320 -0.000 0.000 0.287 241 A C -0.642 176.950 177.584 0.014 0.000 1.195 241 A CA -0.082 51.969 52.037 0.022 0.000 0.858 241 A CB -1.009 18.010 19.000 0.031 0.000 1.117 241 A HN 0.573 nan 8.150 nan 0.000 0.521 242 F N 5.491 125.307 119.950 -0.223 0.000 2.529 242 F HA 0.435 4.962 4.527 -0.000 0.000 0.320 242 F C 0.420 176.071 175.800 -0.248 0.000 1.118 242 F CA -0.162 57.674 58.000 -0.272 0.000 0.915 242 F CB 1.205 39.937 39.000 -0.446 0.000 1.161 242 F HN 0.979 nan 8.300 nan 0.000 0.445 243 N N 4.975 123.279 118.700 -0.659 0.000 5.004 243 N HA -0.299 4.441 4.740 -0.000 0.000 0.355 243 N C 0.427 175.830 175.510 -0.179 0.000 1.431 243 N CA 0.529 53.356 53.050 -0.370 0.000 2.808 243 N CB -0.435 37.948 38.487 -0.174 0.000 0.470 243 N HN 0.890 nan 8.380 nan 0.000 0.793 244 N N 0.915 119.534 118.700 -0.136 0.000 2.320 244 N HA -0.295 4.445 4.740 -0.000 0.000 0.202 244 N C 1.013 176.488 175.510 -0.058 0.000 0.950 244 N CA 2.734 55.734 53.050 -0.085 0.000 0.944 244 N CB -0.620 37.829 38.487 -0.064 0.000 1.044 244 N HN 0.824 nan 8.380 nan 0.000 0.563 245 L N -0.295 120.902 121.223 -0.043 0.000 3.678 245 L HA -0.165 4.175 4.340 -0.000 0.000 0.425 245 L C -0.782 176.112 176.870 0.040 0.000 1.240 245 L CA 1.508 56.345 54.840 -0.006 0.000 0.876 245 L CB -2.404 39.625 42.059 -0.051 0.000 1.766 245 L HN 0.431 nan 8.230 nan 0.000 0.917 246 T N -0.646 113.852 114.554 -0.093 0.000 2.906 246 T HA 0.507 4.857 4.350 -0.000 0.000 0.302 246 T C 0.152 174.704 174.700 -0.247 0.000 1.002 246 T CA -0.629 61.281 62.100 -0.317 0.000 0.988 246 T CB 0.433 69.228 68.868 -0.121 0.000 0.972 246 T HN 0.039 nan 8.240 nan 0.000 0.447 247 F N 1.760 121.629 119.950 -0.135 0.000 2.084 247 F HA -0.016 4.511 4.527 -0.000 0.000 0.121 247 F C 1.003 176.809 175.800 0.010 0.000 1.059 247 F CA -0.003 57.969 58.000 -0.046 0.000 0.676 247 F CB -1.283 37.664 39.000 -0.089 0.000 0.559 247 F HN 0.697 nan 8.300 nan 0.000 0.758 248 A N 1.540 124.410 122.820 0.083 0.000 2.515 248 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 248 A C 0.795 178.191 177.584 -0.314 0.000 1.059 248 A CA -0.745 51.259 52.037 -0.055 0.000 0.698 248 A CB 0.433 19.422 19.000 -0.017 0.000 1.289 248 A HN 1.066 nan 8.150 nan 0.000 0.404 249 C N 1.257 120.228 119.300 -0.547 0.000 2.170 249 C HA -0.381 4.079 4.460 -0.000 0.000 0.240 249 C C 2.051 176.907 174.990 -0.222 0.000 1.059 249 C CA 2.620 61.260 59.018 -0.631 0.000 1.810 249 C CB -1.726 25.925 27.740 -0.148 0.000 1.640 249 C HN 2.195 nan 8.230 nan 0.000 0.374 250 H N 1.563 120.606 119.070 -0.045 0.000 5.313 250 H HA -0.299 4.257 4.556 -0.000 0.000 0.082 250 H C 1.290 176.552 175.328 -0.110 0.000 0.544 250 H CA 2.870 58.923 56.048 0.008 0.000 1.119 250 H CB -1.500 28.314 29.762 0.087 0.000 0.611 250 H HN 1.299 nan 8.280 nan 0.000 0.638 251 S N -2.256 113.388 115.700 -0.093 0.000 4.112 251 S HA -0.329 4.141 4.470 -0.000 0.000 0.602 251 S C 1.647 176.077 174.600 -0.283 0.000 1.939 251 S CA 3.939 62.060 58.200 -0.131 0.000 4.230 251 S CB -1.856 61.324 63.200 -0.033 0.000 0.245 251 S HN 1.999 nan 8.310 nan 0.000 0.530 252 T N -0.830 113.592 114.554 -0.220 0.000 13.950 252 T HA -0.442 3.908 4.350 -0.000 0.000 0.419 252 T C 1.517 176.088 174.700 -0.215 0.000 1.441 252 T CA 2.597 64.546 62.100 -0.252 0.000 2.339 252 T CB -2.138 66.501 68.868 -0.381 0.000 2.770 252 T HN 1.744 nan 8.240 nan 0.000 0.374 253 C N 3.499 122.631 119.300 -0.279 0.000 2.436 253 C HA 0.356 4.816 4.460 -0.000 0.000 0.277 253 C C 3.547 178.410 174.990 -0.211 0.000 1.241 253 C CA 2.504 61.398 59.018 -0.208 0.000 1.721 253 C CB -1.981 25.646 27.740 -0.188 0.000 2.043 253 C HN 1.105 nan 8.230 nan 0.000 0.472 254 A N -0.148 122.482 122.820 -0.318 0.000 2.019 254 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 254 A C 2.270 179.690 177.584 -0.274 0.000 1.164 254 A CA 2.090 53.914 52.037 -0.354 0.000 0.644 254 A CB -0.753 17.835 19.000 -0.687 0.000 0.805 254 A HN 0.670 nan 8.150 nan 0.000 0.449 255 S N -0.084 115.496 115.700 -0.201 0.000 2.419 255 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 255 S C 1.132 175.728 174.600 -0.006 0.000 1.016 255 S CA 1.707 59.854 58.200 -0.088 0.000 0.974 255 S CB -0.251 62.928 63.200 -0.034 0.000 0.786 255 S HN 0.761 nan 8.310 nan 0.000 0.492 256 D N 0.102 120.490 120.400 -0.019 0.000 3.032 256 D HA 0.209 4.849 4.640 -0.000 0.000 0.280 256 D C 1.743 178.085 176.300 0.070 0.000 1.381 256 D CA 0.186 54.251 54.000 0.109 0.000 1.068 256 D CB -0.321 40.544 40.800 0.109 0.000 1.148 256 D HN 0.050 nan 8.370 nan 0.000 0.401 257 M N 1.615 121.214 119.600 -0.001 0.000 2.399 257 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 257 M C 1.941 178.193 176.300 -0.080 0.000 1.067 257 M CA 2.266 57.552 55.300 -0.023 0.000 1.084 257 M CB -0.514 32.064 32.600 -0.036 0.000 1.252 257 M HN 0.074 nan 8.290 nan 0.000 0.454 258 A N -1.431 121.308 122.820 -0.136 0.000 1.972 258 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 258 A C 2.181 179.624 177.584 -0.235 0.000 1.169 258 A CA 2.122 54.063 52.037 -0.159 0.000 0.635 258 A CB -1.297 17.608 19.000 -0.159 0.000 0.810 258 A HN 0.834 nan 8.150 nan 0.000 0.446 259 H N -0.516 118.252 119.070 -0.503 0.000 2.256 259 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 259 H C 1.756 176.565 175.328 -0.865 0.000 1.071 259 H CA 1.976 57.556 56.048 -0.781 0.000 1.280 259 H CB -0.695 28.388 29.762 -1.133 0.000 1.370 259 H HN 0.500 nan 8.280 nan 0.000 0.490 260 F N 0.685 120.667 119.950 0.053 0.000 2.128 260 F HA -0.046 4.481 4.527 -0.000 0.000 0.295 260 F C 2.061 177.850 175.800 -0.019 0.000 1.100 260 F CA 1.096 59.085 58.000 -0.019 0.000 1.260 260 F CB -0.364 38.593 39.000 -0.072 0.000 1.009 260 F HN 0.148 nan 8.300 nan 0.000 0.476 261 D N -0.694 119.729 120.400 0.038 0.000 2.371 261 D HA -0.094 4.546 4.640 -0.000 0.000 0.234 261 D C 1.817 178.075 176.300 -0.071 0.000 1.049 261 D CA 0.247 54.242 54.000 -0.008 0.000 0.907 261 D CB -0.329 40.456 40.800 -0.026 0.000 0.891 261 D HN 0.259 nan 8.370 nan 0.000 0.531 262 C N -0.399 118.856 119.300 -0.075 0.000 2.429 262 C HA 0.037 4.497 4.460 -0.000 0.000 0.277 262 C C 2.253 177.211 174.990 -0.053 0.000 1.262 262 C CA 1.375 60.342 59.018 -0.085 0.000 1.733 262 C CB -0.884 26.785 27.740 -0.119 0.000 2.010 262 C HN 0.523 nan 8.230 nan 0.000 0.483 263 G N -2.905 105.885 108.800 -0.016 0.000 2.613 263 G HA2 0.175 4.135 3.960 -0.000 0.000 0.218 263 G HA3 0.175 4.135 3.960 -0.000 0.000 0.218 263 G C 0.870 175.813 174.900 0.072 0.000 1.508 263 G CA 0.949 46.069 45.100 0.033 0.000 0.788 263 G HN 0.552 nan 8.290 nan 0.000 0.603 264 Q N -0.529 119.327 119.800 0.094 0.000 2.004 264 Q HA -0.372 3.968 4.340 -0.000 0.000 0.249 264 Q C 2.002 178.068 176.000 0.111 0.000 2.705 264 Q CA 2.640 58.510 55.803 0.113 0.000 0.488 264 Q CB -1.018 27.790 28.738 0.117 0.000 0.666 264 Q HN 0.494 nan 8.270 nan 0.000 0.567 265 I N -0.879 119.774 120.570 0.138 0.000 3.062 265 I HA -0.187 3.983 4.170 -0.000 0.000 0.217 265 I C 2.246 178.450 176.117 0.145 0.000 1.045 265 I CA 0.995 62.385 61.300 0.151 0.000 1.415 265 I CB -0.545 37.583 38.000 0.214 0.000 1.269 265 I HN 0.229 nan 8.210 nan 0.000 0.414 266 V N 1.041 121.073 119.914 0.197 0.000 2.469 266 V HA -0.200 3.920 4.120 -0.000 0.000 0.251 266 V C 2.052 178.229 176.094 0.138 0.000 1.064 266 V CA 1.837 64.234 62.300 0.162 0.000 1.066 266 V CB -1.537 30.422 31.823 0.227 0.000 0.667 266 V HN 0.931 nan 8.190 nan 0.000 0.461 267 G N 0.115 108.998 108.800 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 0.149 175.116 174.900 0.112 0.000 1.073 267 G CA 0.765 45.933 45.100 0.113 0.000 0.643 267 G HN 0.499 nan 8.290 nan 0.000 0.525 268 L N 0.593 121.890 121.223 0.123 0.000 2.334 268 L HA 0.753 5.093 4.340 -0.000 0.000 0.276 268 L C -0.852 176.102 176.870 0.141 0.000 1.014 268 L CA -0.923 53.990 54.840 0.122 0.000 0.815 268 L CB 2.047 44.171 42.059 0.108 0.000 1.268 268 L HN 0.109 nan 8.230 nan 0.000 0.428 269 D N 2.724 123.208 120.400 0.140 0.000 2.788 269 D HA 0.615 5.255 4.640 -0.000 0.000 0.247 269 D C -1.458 174.924 176.300 0.136 0.000 1.236 269 D CA -0.207 53.899 54.000 0.177 0.000 0.898 269 D CB 1.971 42.889 40.800 0.196 0.000 1.401 269 D HN 0.178 nan 8.370 nan 0.000 0.549 270 L N 2.757 124.074 121.223 0.157 0.000 2.354 270 L HA 0.516 4.856 4.340 -0.000 0.000 0.269 270 L C -0.786 176.116 176.870 0.053 0.000 1.005 270 L CA -0.662 54.226 54.840 0.079 0.000 0.819 270 L CB 2.279 44.385 42.059 0.079 0.000 1.311 270 L HN 0.439 nan 8.230 nan 0.000 0.423 271 H N 0.307 119.289 119.070 -0.147 0.000 2.589 271 H HA 0.509 5.065 4.556 -0.000 0.000 0.351 271 H C 0.108 175.443 175.328 0.012 0.000 1.074 271 H CA -0.546 55.451 56.048 -0.085 0.000 1.203 271 H CB 1.694 31.343 29.762 -0.188 0.000 1.558 271 H HN 0.315 nan 8.280 nan 0.000 0.522 272 V N 0.418 120.392 119.914 0.100 0.000 3.528 272 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 272 V C 0.193 176.381 176.094 0.156 0.000 1.404 272 V CA -0.139 62.242 62.300 0.135 0.000 1.065 272 V CB 0.299 32.157 31.823 0.059 0.000 0.904 272 V HN 0.484 nan 8.190 nan 0.000 0.435 273 E N 3.065 123.357 120.200 0.154 0.000 2.283 273 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 273 E C -2.712 173.814 176.600 -0.124 0.000 1.027 273 E CA -2.488 53.941 56.400 0.049 0.000 0.843 273 E CB 0.721 30.403 29.700 -0.031 0.000 1.062 273 E HN 0.230 nan 8.360 nan 0.000 0.401 274 P HA -0.105 nan 4.420 nan 0.000 0.254 274 P C -0.314 176.439 177.300 -0.912 0.000 1.186 274 P CA 0.645 62.900 63.100 -1.409 0.000 0.868 274 P CB 0.345 31.517 31.700 -0.881 0.000 0.856 275 S N 1.937 117.097 115.700 -0.900 0.000 6.019 275 S HA 0.030 4.500 4.470 -0.000 0.000 0.113 275 S C 0.001 174.636 174.600 0.058 0.000 1.136 275 S CA -0.434 57.623 58.200 -0.239 0.000 1.404 275 S CB -0.531 62.597 63.200 -0.120 0.000 2.048 275 S HN 0.257 nan 8.310 nan 0.000 0.602 276 D N 0.000 120.454 120.400 0.090 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 0.140 0.000 0.868 276 D CB 0.000 40.841 40.800 0.069 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683