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 3hhr_1_A DATA FIRST_RESID 1 DATA SEQUENCE FPTIPLSRLF DNAMLRAHRL HQLAFDTYQE FEEAYIPKEQ KYSFLQNPQT DATA SEQUENCE SLcFSESIPT PSNREETQQK SNLELLRISL LLIQSWLEPV QFLRSVFANS DATA SEQUENCE LVYGASDSNV YDLLKDLEEG IQTLMGRLED GSPRTGQIFK QTYSKFDTXX DATA SEQUENCE XXXDALLKNY GLLYcFRKDM DKVETFLRIV QcRSVEGScG 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.800 175.800 0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 P HA 0.421 nan 4.420 nan 0.000 0.282 2 P C -1.063 176.304 177.300 0.112 0.000 1.249 2 P CA -0.193 62.968 63.100 0.102 0.000 0.806 2 P CB 1.567 33.326 31.700 0.098 0.000 0.984 3 T N 2.435 117.005 114.554 0.027 0.000 2.837 3 T HA 0.364 4.714 4.350 -0.001 0.000 0.285 3 T C 0.408 175.132 174.700 0.040 0.000 0.984 3 T CA -0.511 61.608 62.100 0.031 0.000 1.049 3 T CB 0.914 69.773 68.868 -0.014 0.000 0.947 3 T HN 0.482 nan 8.240 nan 0.000 0.472 4 I N 5.590 126.188 120.570 0.045 0.000 2.352 4 I HA 0.341 4.510 4.170 -0.001 0.000 0.290 4 I C -2.032 174.098 176.117 0.022 0.000 1.036 4 I CA -2.546 58.773 61.300 0.031 0.000 1.336 4 I CB 1.213 39.228 38.000 0.026 0.000 1.407 4 I HN 0.381 nan 8.210 nan 0.000 0.497 5 P HA -0.033 nan 4.420 nan 0.000 0.272 5 P C 0.421 177.745 177.300 0.039 0.000 1.223 5 P CA -0.440 62.678 63.100 0.029 0.000 0.784 5 P CB 1.206 32.924 31.700 0.030 0.000 0.923 6 L N 2.712 123.969 121.223 0.056 0.000 2.261 6 L HA -0.166 4.174 4.340 -0.001 0.000 0.216 6 L C 2.185 179.162 176.870 0.178 0.000 1.114 6 L CA 1.852 56.748 54.840 0.094 0.000 0.777 6 L CB -1.388 40.753 42.059 0.137 0.000 0.910 6 L HN 0.299 nan 8.230 nan 0.000 0.440 7 S N -0.717 115.062 115.700 0.132 0.000 2.356 7 S HA -0.112 4.358 4.470 -0.001 0.000 0.223 7 S C 1.988 176.659 174.600 0.120 0.000 1.032 7 S CA 0.931 59.207 58.200 0.128 0.000 1.005 7 S CB -0.238 63.005 63.200 0.070 0.000 0.867 7 S HN 0.405 nan 8.310 nan 0.000 0.449 8 R N 0.491 121.036 120.500 0.075 0.000 2.127 8 R HA 0.242 4.581 4.340 -0.001 0.000 0.217 8 R C 2.114 178.440 176.300 0.043 0.000 1.074 8 R CA 0.295 56.428 56.100 0.054 0.000 0.991 8 R CB -1.200 29.119 30.300 0.032 0.000 0.895 8 R HN 0.289 nan 8.270 nan 0.000 0.450 9 L N 0.112 121.347 121.223 0.021 0.000 1.956 9 L HA -0.143 4.197 4.340 -0.001 0.000 0.216 9 L C 2.063 178.894 176.870 -0.066 0.000 1.073 9 L CA 1.770 56.577 54.840 -0.055 0.000 0.762 9 L CB -0.940 41.057 42.059 -0.103 0.000 0.889 9 L HN 0.006 nan 8.230 nan 0.000 0.433 10 F N -0.063 119.893 119.950 0.009 0.000 2.161 10 F HA -0.233 4.293 4.527 -0.001 0.000 0.300 10 F C 2.364 178.168 175.800 0.006 0.000 1.089 10 F CA 1.712 59.717 58.000 0.009 0.000 1.282 10 F CB -0.583 38.423 39.000 0.009 0.000 1.010 10 F HN 0.221 nan 8.300 nan 0.000 0.485 11 D N -0.470 120.052 120.400 0.202 0.000 2.117 11 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 11 D C 1.971 178.316 176.300 0.074 0.000 0.982 11 D CA 1.087 55.155 54.000 0.113 0.000 0.828 11 D CB -0.205 40.638 40.800 0.072 0.000 0.967 11 D HN 0.094 nan 8.370 nan 0.000 0.464 12 N N 0.005 118.735 118.700 0.051 0.000 2.270 12 N HA -0.035 4.704 4.740 -0.001 0.000 0.181 12 N C 1.621 177.149 175.510 0.030 0.000 1.016 12 N CA 0.950 54.017 53.050 0.029 0.000 0.870 12 N CB -0.291 38.202 38.487 0.011 0.000 0.979 12 N HN 0.123 nan 8.380 nan 0.000 0.431 13 A N 1.458 124.296 122.820 0.031 0.000 1.902 13 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 13 A C 2.114 179.741 177.584 0.071 0.000 1.181 13 A CA 1.216 53.271 52.037 0.030 0.000 0.623 13 A CB -0.324 18.678 19.000 0.004 0.000 0.818 13 A HN 0.098 nan 8.150 nan 0.000 0.443 14 M N -0.509 119.155 119.600 0.107 0.000 2.374 14 M HA -0.007 4.472 4.480 -0.001 0.000 0.264 14 M C 1.723 178.074 176.300 0.086 0.000 1.067 14 M CA 0.769 56.130 55.300 0.102 0.000 1.103 14 M CB -1.067 31.590 32.600 0.095 0.000 1.402 14 M HN 0.255 nan 8.290 nan 0.000 0.444 15 L N -0.088 121.171 121.223 0.060 0.000 2.056 15 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 15 L C 2.568 179.486 176.870 0.079 0.000 1.078 15 L CA 1.529 56.402 54.840 0.054 0.000 0.749 15 L CB -1.116 40.961 42.059 0.030 0.000 0.901 15 L HN 0.277 nan 8.230 nan 0.000 0.433 16 R N -0.073 120.459 120.500 0.053 0.000 2.066 16 R HA -0.019 4.321 4.340 -0.001 0.000 0.232 16 R C 2.202 178.524 176.300 0.037 0.000 1.131 16 R CA 1.393 57.514 56.100 0.034 0.000 0.955 16 R CB -0.985 29.322 30.300 0.012 0.000 0.851 16 R HN 0.300 nan 8.270 nan 0.000 0.432 17 A N 0.442 123.291 122.820 0.048 0.000 1.933 17 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 17 A C 2.097 179.707 177.584 0.043 0.000 1.175 17 A CA 1.932 53.987 52.037 0.030 0.000 0.628 17 A CB -0.685 18.339 19.000 0.041 0.000 0.814 17 A HN 0.512 nan 8.150 nan 0.000 0.444 18 H N -1.034 118.037 119.070 0.002 0.000 2.395 18 H HA -0.024 4.531 4.556 -0.001 0.000 0.299 18 H C 2.196 177.515 175.328 -0.015 0.000 1.070 18 H CA 1.676 57.724 56.048 0.002 0.000 1.356 18 H CB 0.027 29.782 29.762 -0.010 0.000 1.401 18 H HN 0.336 nan 8.280 nan 0.000 0.524 19 R N 0.488 121.035 120.500 0.079 0.000 2.115 19 R HA -0.026 4.313 4.340 -0.001 0.000 0.230 19 R C 2.122 178.379 176.300 -0.071 0.000 1.111 19 R CA 1.290 57.398 56.100 0.014 0.000 0.976 19 R CB -0.719 29.609 30.300 0.047 0.000 0.870 19 R HN 0.459 nan 8.270 nan 0.000 0.445 20 L N -0.668 120.512 121.223 -0.071 0.000 2.056 20 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 20 L C 2.365 179.101 176.870 -0.224 0.000 1.078 20 L CA 1.658 56.426 54.840 -0.120 0.000 0.749 20 L CB -0.607 41.400 42.059 -0.087 0.000 0.901 20 L HN 0.364 nan 8.230 nan 0.000 0.433 21 H N -0.075 118.795 119.070 -0.333 0.000 2.357 21 H HA -0.181 4.375 4.556 -0.001 0.000 0.301 21 H C 2.156 177.296 175.328 -0.314 0.000 1.082 21 H CA 1.612 57.432 56.048 -0.381 0.000 1.342 21 H CB -0.001 29.544 29.762 -0.360 0.000 1.389 21 H HN 0.235 nan 8.280 nan 0.000 0.511 22 Q N -0.233 119.350 119.800 -0.362 0.000 2.170 22 Q HA -0.110 4.229 4.340 -0.001 0.000 0.203 22 Q C 1.981 177.931 176.000 -0.082 0.000 0.976 22 Q CA 1.073 56.708 55.803 -0.279 0.000 0.858 22 Q CB -0.069 28.497 28.738 -0.287 0.000 0.907 22 Q HN 0.382 nan 8.270 nan 0.000 0.433 23 L N 0.490 121.650 121.223 -0.104 0.000 2.044 23 L HA -0.044 4.295 4.340 -0.001 0.000 0.205 23 L C 2.449 179.300 176.870 -0.032 0.000 1.075 23 L CA 1.945 56.748 54.840 -0.062 0.000 0.747 23 L CB -1.209 40.794 42.059 -0.093 0.000 0.903 23 L HN 0.205 nan 8.230 nan 0.000 0.435 24 A N -1.205 121.493 122.820 -0.203 0.000 1.877 24 A HA -0.276 4.044 4.320 -0.001 0.000 0.216 24 A C 2.270 179.838 177.584 -0.028 0.000 1.186 24 A CA 1.800 53.664 52.037 -0.287 0.000 0.620 24 A CB -1.022 17.432 19.000 -0.910 0.000 0.822 24 A HN 0.393 nan 8.150 nan 0.000 0.443 25 F N 1.493 121.358 119.950 -0.141 0.000 2.010 25 F HA -0.215 4.311 4.527 -0.001 0.000 0.296 25 F C 1.872 177.709 175.800 0.061 0.000 1.146 25 F CA 2.368 60.336 58.000 -0.052 0.000 1.181 25 F CB -0.503 38.371 39.000 -0.209 0.000 0.965 25 F HN 0.258 nan 8.300 nan 0.000 0.480 26 D N -0.450 119.908 120.400 -0.070 0.000 2.158 26 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 26 D C 2.262 178.533 176.300 -0.048 0.000 0.995 26 D CA 2.046 55.977 54.000 -0.117 0.000 0.846 26 D CB -0.802 40.019 40.800 0.036 0.000 0.941 26 D HN 0.351 nan 8.370 nan 0.000 0.456 27 T N -0.283 114.312 114.554 0.069 0.000 2.857 27 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 27 T C 1.739 176.553 174.700 0.190 0.000 1.048 27 T CA 0.712 62.920 62.100 0.179 0.000 1.139 27 T CB -0.368 68.710 68.868 0.350 0.000 0.874 27 T HN 0.215 nan 8.240 nan 0.000 0.455 28 Y N 1.885 122.194 120.300 0.016 0.000 2.089 28 Y HA -0.134 4.416 4.550 -0.001 0.000 0.282 28 Y C 2.722 178.642 175.900 0.033 0.000 1.139 28 Y CA 1.590 59.699 58.100 0.015 0.000 1.123 28 Y CB -0.576 37.847 38.460 -0.062 0.000 0.980 28 Y HN 0.071 nan 8.280 nan 0.000 0.493 29 Q N 0.241 119.893 119.800 -0.248 0.000 2.197 29 Q HA -0.278 4.061 4.340 -0.001 0.000 0.207 29 Q C 1.892 177.760 176.000 -0.220 0.000 0.984 29 Q CA 2.338 57.919 55.803 -0.371 0.000 0.869 29 Q CB -0.140 28.321 28.738 -0.463 0.000 0.906 29 Q HN 0.861 nan 8.270 nan 0.000 0.426 30 E N -0.989 119.148 120.200 -0.105 0.000 2.216 30 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 30 E C 1.671 178.246 176.600 -0.042 0.000 0.988 30 E CA 0.794 57.154 56.400 -0.067 0.000 0.834 30 E CB -0.675 29.018 29.700 -0.010 0.000 0.772 30 E HN 0.361 nan 8.360 nan 0.000 0.479 31 F N 1.881 121.781 119.950 -0.083 0.000 2.146 31 F HA -0.075 4.451 4.527 -0.001 0.000 0.298 31 F C 2.224 177.979 175.800 -0.075 0.000 1.096 31 F CA 1.819 59.827 58.000 0.013 0.000 1.275 31 F CB 0.028 39.108 39.000 0.133 0.000 1.008 31 F HN 0.040 nan 8.300 nan 0.000 0.480 32 E N 0.541 120.717 120.200 -0.039 0.000 2.007 32 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 32 E C 1.787 178.232 176.600 -0.258 0.000 0.999 32 E CA 1.546 57.858 56.400 -0.147 0.000 0.811 32 E CB -0.444 29.100 29.700 -0.260 0.000 0.762 32 E HN 0.634 nan 8.360 nan 0.000 0.450 33 E N -0.250 119.808 120.200 -0.238 0.000 2.520 33 E HA -0.068 4.281 4.350 -0.001 0.000 0.201 33 E C 1.017 177.425 176.600 -0.319 0.000 1.122 33 E CA 0.577 56.837 56.400 -0.234 0.000 0.896 33 E CB 0.526 30.124 29.700 -0.169 0.000 0.891 33 E HN 0.263 nan 8.360 nan 0.000 0.533 34 A N 0.156 122.676 122.820 -0.500 0.000 2.026 34 A HA 0.175 4.494 4.320 -0.001 0.000 0.201 34 A C 0.918 177.997 177.584 -0.842 0.000 1.318 34 A CA 0.038 51.635 52.037 -0.733 0.000 0.857 34 A CB 0.098 18.458 19.000 -1.068 0.000 0.939 34 A HN 0.214 nan 8.150 nan 0.000 0.476 35 Y N -1.609 118.419 120.300 -0.453 0.000 2.430 35 Y HA 0.489 5.038 4.550 -0.001 0.000 0.254 35 Y C -0.121 175.528 175.900 -0.419 0.000 1.088 35 Y CA -1.192 56.624 58.100 -0.473 0.000 1.267 35 Y CB 0.491 38.513 38.460 -0.730 0.000 1.204 35 Y HN 0.060 nan 8.280 nan 0.000 0.515 36 I N 4.055 124.427 120.570 -0.330 0.000 2.354 36 I HA 0.329 4.498 4.170 -0.001 0.000 0.286 36 I C -2.297 173.661 176.117 -0.264 0.000 1.007 36 I CA -3.045 58.043 61.300 -0.352 0.000 1.167 36 I CB 1.078 38.708 38.000 -0.617 0.000 1.320 36 I HN -0.147 nan 8.210 nan 0.000 0.458 37 P HA 0.128 nan 4.420 nan 0.000 0.272 37 P C 0.172 177.339 177.300 -0.222 0.000 1.230 37 P CA -0.448 62.539 63.100 -0.189 0.000 0.788 37 P CB 1.129 32.737 31.700 -0.153 0.000 0.949 38 K N 1.324 121.570 120.400 -0.256 0.000 2.147 38 K HA -0.185 4.134 4.320 -0.001 0.000 0.205 38 K C 1.818 178.081 176.600 -0.561 0.000 1.049 38 K CA 1.544 57.565 56.287 -0.443 0.000 0.936 38 K CB -0.534 31.678 32.500 -0.480 0.000 0.722 38 K HN 0.554 nan 8.250 nan 0.000 0.446 39 E N 1.520 121.525 120.200 -0.326 0.000 2.068 39 E HA -0.264 4.086 4.350 -0.001 0.000 0.207 39 E C 2.037 178.579 176.600 -0.098 0.000 1.032 39 E CA 1.993 58.284 56.400 -0.183 0.000 0.839 39 E CB -0.136 29.498 29.700 -0.111 0.000 0.758 39 E HN 0.325 nan 8.360 nan 0.000 0.457 40 Q N -0.722 119.015 119.800 -0.105 0.000 2.187 40 Q HA -0.059 4.281 4.340 -0.001 0.000 0.199 40 Q C 2.011 178.012 176.000 0.002 0.000 0.957 40 Q CA 0.978 56.750 55.803 -0.051 0.000 0.857 40 Q CB -0.015 28.651 28.738 -0.120 0.000 0.929 40 Q HN 0.063 nan 8.270 nan 0.000 0.453 41 K N -0.108 120.257 120.400 -0.058 0.000 2.097 41 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 41 K C 1.614 178.459 176.600 0.408 0.000 1.049 41 K CA 1.315 57.658 56.287 0.093 0.000 0.933 41 K CB -0.016 32.526 32.500 0.071 0.000 0.717 41 K HN 0.262 nan 8.250 nan 0.000 0.442 42 Y N 1.160 121.537 120.300 0.129 0.000 2.184 42 Y HA -0.030 4.519 4.550 -0.001 0.000 0.290 42 Y C 2.652 178.625 175.900 0.121 0.000 1.129 42 Y CA 0.739 58.913 58.100 0.123 0.000 1.144 42 Y CB -0.915 37.592 38.460 0.077 0.000 0.995 42 Y HN 0.044 nan 8.280 nan 0.000 0.513 43 S N 0.485 116.351 115.700 0.276 0.000 2.383 43 S HA -0.225 4.244 4.470 -0.001 0.000 0.229 43 S C 1.881 176.593 174.600 0.185 0.000 1.030 43 S CA 1.487 59.796 58.200 0.181 0.000 1.002 43 S CB -0.916 62.363 63.200 0.131 0.000 0.829 43 S HN 0.485 nan 8.310 nan 0.000 0.467 44 F N 2.684 122.688 119.950 0.091 0.000 2.051 44 F HA -0.068 4.459 4.527 -0.001 0.000 0.296 44 F C 1.842 177.674 175.800 0.053 0.000 1.122 44 F CA 1.339 59.393 58.000 0.090 0.000 1.201 44 F CB -0.535 38.554 39.000 0.148 0.000 0.978 44 F HN 0.053 nan 8.300 nan 0.000 0.472 45 L N 0.062 121.304 121.223 0.032 0.000 2.079 45 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 45 L C 2.531 179.356 176.870 -0.075 0.000 1.081 45 L CA 1.589 56.376 54.840 -0.088 0.000 0.752 45 L CB -1.011 41.105 42.059 0.096 0.000 0.896 45 L HN 0.301 nan 8.230 nan 0.000 0.433 46 Q N 1.701 121.501 119.800 -0.001 0.000 2.020 46 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 46 Q C 0.761 176.746 176.000 -0.025 0.000 0.982 46 Q CA 1.553 57.357 55.803 0.001 0.000 0.838 46 Q CB -0.184 28.581 28.738 0.045 0.000 0.899 46 Q HN 0.684 nan 8.270 nan 0.000 0.423 47 N N -0.718 117.959 118.700 -0.038 0.000 2.437 47 N HA 0.248 4.987 4.740 -0.001 0.000 0.259 47 N C -2.365 173.087 175.510 -0.096 0.000 0.983 47 N CA -1.616 51.408 53.050 -0.043 0.000 0.937 47 N CB 1.583 40.065 38.487 -0.009 0.000 1.122 47 N HN -0.152 nan 8.380 nan 0.000 0.499 48 P HA -0.307 nan 4.420 nan 0.000 0.219 48 P C 1.160 178.423 177.300 -0.062 0.000 1.147 48 P CA 1.143 64.202 63.100 -0.070 0.000 0.821 48 P CB 0.143 31.824 31.700 -0.032 0.000 0.771 49 Q N -0.189 119.584 119.800 -0.045 0.000 2.084 49 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 49 Q C 0.846 176.836 176.000 -0.016 0.000 0.978 49 Q CA 2.125 57.921 55.803 -0.013 0.000 0.844 49 Q CB -0.620 28.123 28.738 0.009 0.000 0.898 49 Q HN 0.295 nan 8.270 nan 0.000 0.426 50 T N -2.106 112.388 114.554 -0.099 0.000 3.256 50 T HA 0.494 4.844 4.350 -0.001 0.000 0.249 50 T C 0.431 174.630 174.700 -0.836 0.000 0.975 50 T CA -0.178 61.782 62.100 -0.234 0.000 1.011 50 T CB 0.712 69.596 68.868 0.028 0.000 1.127 50 T HN 0.000 nan 8.240 nan 0.000 0.543 51 S N -0.183 115.239 115.700 -0.462 0.000 3.113 51 S HA 0.290 4.759 4.470 -0.001 0.000 0.265 51 S C 0.025 174.561 174.600 -0.106 0.000 1.079 51 S CA -0.461 57.462 58.200 -0.462 0.000 0.892 51 S CB 0.084 63.105 63.200 -0.298 0.000 0.880 51 S HN 0.438 nan 8.310 nan 0.000 0.444 52 L N 2.722 123.930 121.223 -0.026 0.000 2.439 52 L HA 0.390 4.729 4.340 -0.001 0.000 0.269 52 L C -0.810 176.139 176.870 0.132 0.000 1.179 52 L CA 0.178 55.053 54.840 0.059 0.000 0.828 52 L CB 0.503 42.593 42.059 0.052 0.000 1.106 52 L HN 0.365 nan 8.230 nan 0.000 0.467 53 c N 3.888 122.568 118.600 0.133 0.000 2.417 53 c HA 0.297 4.867 4.570 -0.001 0.000 0.324 53 c C 1.362 175.507 174.090 0.092 0.000 1.240 53 c CA -0.843 55.561 56.329 0.126 0.000 1.632 53 c CB 0.812 43.339 42.510 0.029 0.000 2.241 53 c HN 0.894 nan 8.230 nan 0.000 0.499 54 F N 0.726 120.768 119.950 0.152 0.000 2.307 54 F HA -0.117 4.409 4.527 -0.001 0.000 0.301 54 F C 1.772 177.615 175.800 0.072 0.000 1.076 54 F CA 1.369 59.434 58.000 0.108 0.000 1.383 54 F CB -1.077 38.010 39.000 0.145 0.000 1.055 54 F HN 0.487 nan 8.300 nan 0.000 0.526 55 S N 0.185 115.657 115.700 -0.380 0.000 2.481 55 S HA -0.107 4.363 4.470 -0.001 0.000 0.231 55 S C 1.556 176.138 174.600 -0.031 0.000 0.996 55 S CA 0.834 58.902 58.200 -0.219 0.000 0.942 55 S CB -0.440 62.582 63.200 -0.297 0.000 0.768 55 S HN 0.557 nan 8.310 nan 0.000 0.520 56 E N 1.686 121.884 120.200 -0.003 0.000 2.409 56 E HA -0.091 4.258 4.350 -0.001 0.000 0.198 56 E C 2.014 178.641 176.600 0.045 0.000 1.024 56 E CA 0.910 57.329 56.400 0.031 0.000 0.861 56 E CB -0.182 29.542 29.700 0.041 0.000 0.788 56 E HN 0.655 nan 8.360 nan 0.000 0.521 57 S N 0.656 116.390 115.700 0.057 0.000 2.442 57 S HA -0.095 4.374 4.470 -0.001 0.000 0.236 57 S C 1.029 175.656 174.600 0.044 0.000 1.007 57 S CA 0.322 58.554 58.200 0.053 0.000 0.965 57 S CB -0.367 62.870 63.200 0.063 0.000 0.773 57 S HN 0.090 nan 8.310 nan 0.000 0.504 58 I N 4.126 124.725 120.570 0.048 0.000 2.371 58 I HA 0.290 4.460 4.170 -0.001 0.000 0.290 58 I C -2.199 173.940 176.117 0.037 0.000 1.028 58 I CA -2.558 58.767 61.300 0.042 0.000 1.345 58 I CB 0.862 38.894 38.000 0.053 0.000 1.407 58 I HN 0.065 nan 8.210 nan 0.000 0.501 59 P HA 0.065 nan 4.420 nan 0.000 0.271 59 P C -0.509 176.800 177.300 0.014 0.000 1.233 59 P CA -0.003 63.110 63.100 0.022 0.000 0.764 59 P CB 0.630 32.339 31.700 0.016 0.000 0.825 60 T N 1.135 115.714 114.554 0.042 0.000 2.876 60 T HA 0.573 4.923 4.350 -0.001 0.000 0.289 60 T C -2.812 171.935 174.700 0.079 0.000 1.014 60 T CA -2.472 59.666 62.100 0.063 0.000 0.986 60 T CB 0.823 69.813 68.868 0.203 0.000 1.021 60 T HN 0.051 nan 8.240 nan 0.000 0.458 61 P HA 0.139 nan 4.420 nan 0.000 0.266 61 P C 0.619 178.025 177.300 0.176 0.000 1.193 61 P CA -0.202 62.958 63.100 0.099 0.000 0.770 61 P CB 0.604 32.344 31.700 0.067 0.000 0.836 62 S N 0.321 116.085 115.700 0.107 0.000 2.524 62 S HA 0.091 4.560 4.470 -0.001 0.000 0.222 62 S C 0.571 175.209 174.600 0.063 0.000 1.040 62 S CA -0.073 58.176 58.200 0.081 0.000 0.915 62 S CB -0.395 62.839 63.200 0.056 0.000 0.831 62 S HN 0.621 nan 8.310 nan 0.000 0.492 63 N N 0.687 119.426 118.700 0.066 0.000 2.761 63 N HA 0.397 5.136 4.740 -0.001 0.000 0.283 63 N C 0.324 175.870 175.510 0.060 0.000 1.377 63 N CA -1.110 51.970 53.050 0.050 0.000 0.791 63 N CB 0.776 39.284 38.487 0.036 0.000 1.540 63 N HN -0.030 nan 8.380 nan 0.000 0.539 64 R N -0.339 120.188 120.500 0.044 0.000 2.066 64 R HA -0.107 4.232 4.340 -0.001 0.000 0.232 64 R C 1.264 177.589 176.300 0.041 0.000 1.131 64 R CA 1.642 57.769 56.100 0.045 0.000 0.955 64 R CB -0.313 30.003 30.300 0.028 0.000 0.851 64 R HN 0.761 nan 8.270 nan 0.000 0.432 65 E N 0.502 120.720 120.200 0.031 0.000 2.130 65 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 65 E C 1.546 178.160 176.600 0.024 0.000 0.998 65 E CA 2.060 58.474 56.400 0.024 0.000 0.806 65 E CB 0.117 29.829 29.700 0.019 0.000 0.738 65 E HN 0.525 nan 8.360 nan 0.000 0.459 66 E N -1.186 119.032 120.200 0.030 0.000 2.086 66 E HA -0.059 4.291 4.350 -0.001 0.000 0.190 66 E C 2.087 178.698 176.600 0.019 0.000 0.975 66 E CA 1.275 57.689 56.400 0.023 0.000 0.813 66 E CB -0.010 29.707 29.700 0.028 0.000 0.768 66 E HN 0.179 nan 8.360 nan 0.000 0.457 67 T N 1.298 115.881 114.554 0.047 0.000 2.684 67 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 67 T C 1.846 176.562 174.700 0.026 0.000 1.036 67 T CA 1.429 63.562 62.100 0.056 0.000 1.148 67 T CB -0.185 68.781 68.868 0.162 0.000 0.863 67 T HN 0.056 nan 8.240 nan 0.000 0.436 68 Q N 0.331 120.149 119.800 0.031 0.000 2.436 68 Q HA 0.082 4.422 4.340 -0.001 0.000 0.209 68 Q C 1.917 177.922 176.000 0.008 0.000 0.965 68 Q CA 0.672 56.486 55.803 0.019 0.000 0.910 68 Q CB 0.063 28.813 28.738 0.019 0.000 0.980 68 Q HN 0.552 nan 8.270 nan 0.000 0.491 69 Q N -0.428 119.375 119.800 0.005 0.000 2.320 69 Q HA 0.053 4.392 4.340 -0.001 0.000 0.201 69 Q C -0.403 175.594 176.000 -0.006 0.000 0.910 69 Q CA 0.217 56.020 55.803 0.001 0.000 0.946 69 Q CB 0.573 29.313 28.738 0.003 0.000 1.062 69 Q HN -0.030 nan 8.270 nan 0.000 0.503 70 K N 0.941 121.331 120.400 -0.017 0.000 2.098 70 K HA 0.259 4.578 4.320 -0.001 0.000 0.258 70 K C 0.242 176.835 176.600 -0.011 0.000 0.973 70 K CA -0.211 56.060 56.287 -0.026 0.000 0.898 70 K CB 1.581 34.036 32.500 -0.075 0.000 1.057 70 K HN 0.064 nan 8.250 nan 0.000 0.447 71 S N 0.966 116.669 115.700 0.004 0.000 2.634 71 S HA 0.133 4.602 4.470 -0.001 0.000 0.261 71 S C 0.936 175.553 174.600 0.029 0.000 1.271 71 S CA -0.344 57.868 58.200 0.020 0.000 0.985 71 S CB 0.582 63.802 63.200 0.033 0.000 0.968 71 S HN 0.440 nan 8.310 nan 0.000 0.568 72 N N 0.399 119.126 118.700 0.046 0.000 2.106 72 N HA -0.016 4.723 4.740 -0.001 0.000 0.188 72 N C 1.563 177.120 175.510 0.078 0.000 1.029 72 N CA 0.855 53.945 53.050 0.066 0.000 0.848 72 N CB -0.815 37.722 38.487 0.083 0.000 1.007 72 N HN 0.440 nan 8.380 nan 0.000 0.423 73 L N 1.834 123.115 121.223 0.096 0.000 2.265 73 L HA -0.050 4.289 4.340 -0.001 0.000 0.215 73 L C 1.899 178.863 176.870 0.158 0.000 1.117 73 L CA 1.294 56.219 54.840 0.142 0.000 0.782 73 L CB -0.993 41.195 42.059 0.214 0.000 0.914 73 L HN 0.288 nan 8.230 nan 0.000 0.441 74 E N -0.478 119.799 120.200 0.128 0.000 2.051 74 E HA -0.131 4.218 4.350 -0.001 0.000 0.189 74 E C 2.364 178.931 176.600 -0.055 0.000 0.979 74 E CA 0.516 56.966 56.400 0.083 0.000 0.803 74 E CB -0.021 29.722 29.700 0.072 0.000 0.761 74 E HN 0.366 nan 8.360 nan 0.000 0.451 75 L N 0.973 122.148 121.223 -0.080 0.000 2.083 75 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 75 L C 2.466 179.296 176.870 -0.067 0.000 1.083 75 L CA 0.909 55.648 54.840 -0.168 0.000 0.752 75 L CB -0.352 41.640 42.059 -0.111 0.000 0.899 75 L HN 0.183 nan 8.230 nan 0.000 0.433 76 L N -1.064 120.162 121.223 0.005 0.000 2.093 76 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 76 L C 2.884 179.737 176.870 -0.029 0.000 1.085 76 L CA 0.722 55.576 54.840 0.024 0.000 0.755 76 L CB -0.541 41.542 42.059 0.041 0.000 0.904 76 L HN 0.253 nan 8.230 nan 0.000 0.435 77 R N 0.886 121.333 120.500 -0.089 0.000 2.073 77 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 77 R C 2.145 178.361 176.300 -0.139 0.000 1.134 77 R CA 1.591 57.578 56.100 -0.188 0.000 0.952 77 R CB -0.639 29.395 30.300 -0.443 0.000 0.850 77 R HN 0.341 nan 8.270 nan 0.000 0.433 78 I N 0.462 120.956 120.570 -0.128 0.000 2.361 78 I HA -0.260 3.909 4.170 -0.001 0.000 0.251 78 I C 2.088 178.224 176.117 0.031 0.000 1.133 78 I CA 1.193 62.447 61.300 -0.076 0.000 1.413 78 I CB -0.137 37.757 38.000 -0.177 0.000 1.073 78 I HN 0.062 nan 8.210 nan 0.000 0.424 79 S N 0.584 116.314 115.700 0.050 0.000 2.371 79 S HA -0.108 4.362 4.470 -0.001 0.000 0.224 79 S C 1.862 176.506 174.600 0.074 0.000 1.029 79 S CA 0.870 59.146 58.200 0.126 0.000 0.978 79 S CB -0.269 63.015 63.200 0.139 0.000 0.833 79 S HN 0.301 nan 8.310 nan 0.000 0.466 80 L N 2.096 123.333 121.223 0.025 0.000 2.027 80 L HA 0.076 4.415 4.340 -0.001 0.000 0.206 80 L C 1.884 178.768 176.870 0.025 0.000 1.074 80 L CA 1.607 56.452 54.840 0.008 0.000 0.745 80 L CB -0.634 41.410 42.059 -0.025 0.000 0.898 80 L HN 0.264 nan 8.230 nan 0.000 0.433 81 L N -1.289 119.951 121.223 0.028 0.000 2.191 81 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 81 L C 2.456 179.397 176.870 0.119 0.000 1.103 81 L CA 0.940 55.823 54.840 0.073 0.000 0.769 81 L CB -0.568 41.523 42.059 0.054 0.000 0.908 81 L HN 0.316 nan 8.230 nan 0.000 0.438 82 L N -0.642 120.657 121.223 0.127 0.000 2.156 82 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 82 L C 2.412 179.436 176.870 0.256 0.000 1.095 82 L CA 1.086 56.038 54.840 0.188 0.000 0.770 82 L CB -0.146 42.019 42.059 0.176 0.000 0.914 82 L HN 0.183 nan 8.230 nan 0.000 0.439 83 I N -0.801 119.871 120.570 0.171 0.000 2.233 83 I HA -0.263 3.906 4.170 -0.001 0.000 0.243 83 I C 2.587 178.781 176.117 0.128 0.000 1.093 83 I CA 1.123 62.525 61.300 0.170 0.000 1.380 83 I CB -0.064 37.981 38.000 0.074 0.000 1.067 83 I HN 0.251 nan 8.210 nan 0.000 0.413 84 Q N -0.050 119.761 119.800 0.020 0.000 2.135 84 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 84 Q C 2.293 178.203 176.000 -0.150 0.000 0.981 84 Q CA 1.907 57.615 55.803 -0.159 0.000 0.856 84 Q CB -0.182 28.399 28.738 -0.260 0.000 0.902 84 Q HN 0.426 nan 8.270 nan 0.000 0.425 85 S N -0.369 115.380 115.700 0.082 0.000 2.440 85 S HA -0.143 4.327 4.470 -0.001 0.000 0.238 85 S C 0.819 175.425 174.600 0.010 0.000 1.010 85 S CA 0.890 59.193 58.200 0.172 0.000 0.972 85 S CB -0.188 63.133 63.200 0.202 0.000 0.774 85 S HN 0.470 nan 8.310 nan 0.000 0.501 86 W N 0.415 121.821 121.300 0.176 0.000 3.278 86 W HA 0.393 5.053 4.660 -0.001 0.000 0.308 86 W C 1.300 177.855 176.519 0.060 0.000 1.253 86 W CA -0.533 56.897 57.345 0.143 0.000 1.759 86 W CB -0.214 29.323 29.460 0.128 0.000 1.093 86 W HN 0.175 nan 8.180 nan 0.000 0.648 87 L N 0.433 121.762 121.223 0.178 0.000 2.013 87 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 87 L C 2.371 179.341 176.870 0.166 0.000 1.073 87 L CA 1.971 56.927 54.840 0.194 0.000 0.753 87 L CB -0.735 41.375 42.059 0.084 0.000 0.890 87 L HN 0.040 nan 8.230 nan 0.000 0.432 88 E N -1.144 119.066 120.200 0.018 0.000 2.075 88 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 88 E C -0.530 175.890 176.600 -0.300 0.000 0.969 88 E CA 0.546 56.881 56.400 -0.108 0.000 0.815 88 E CB -0.558 29.114 29.700 -0.048 0.000 0.776 88 E HN 0.332 nan 8.360 nan 0.000 0.457 89 P HA -0.134 nan 4.420 nan 0.000 0.221 89 P C 1.413 178.515 177.300 -0.330 0.000 1.145 89 P CA 1.036 63.856 63.100 -0.468 0.000 0.795 89 P CB -0.128 31.157 31.700 -0.692 0.000 0.775 90 V N -2.745 117.126 119.914 -0.072 0.000 2.867 90 V HA -0.265 3.854 4.120 -0.001 0.000 0.260 90 V C 2.062 178.051 176.094 -0.174 0.000 1.099 90 V CA 1.424 63.699 62.300 -0.041 0.000 1.122 90 V CB -1.706 30.152 31.823 0.060 0.000 0.708 90 V HN 0.128 nan 8.190 nan 0.000 0.490 91 Q N 0.013 119.566 119.800 -0.411 0.000 2.135 91 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 91 Q C 1.910 177.693 176.000 -0.361 0.000 0.981 91 Q CA 1.993 57.522 55.803 -0.458 0.000 0.856 91 Q CB -0.273 28.045 28.738 -0.699 0.000 0.902 91 Q HN 0.758 nan 8.270 nan 0.000 0.425 92 F N -0.727 119.173 119.950 -0.084 0.000 2.780 92 F HA -0.016 4.511 4.527 -0.001 0.000 0.299 92 F C 1.270 176.974 175.800 -0.159 0.000 1.146 92 F CA 0.287 58.229 58.000 -0.097 0.000 1.428 92 F CB 0.109 39.043 39.000 -0.110 0.000 1.115 92 F HN 0.042 nan 8.300 nan 0.000 0.583 93 L N -0.015 121.120 121.223 -0.146 0.000 2.611 93 L HA 0.161 4.500 4.340 -0.001 0.000 0.229 93 L C 2.344 179.024 176.870 -0.318 0.000 1.137 93 L CA 0.476 55.053 54.840 -0.438 0.000 0.901 93 L CB -1.090 40.385 42.059 -0.973 0.000 1.098 93 L HN 0.117 nan 8.230 nan 0.000 0.456 94 R N 0.272 120.740 120.500 -0.053 0.000 2.081 94 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 94 R C 1.721 178.056 176.300 0.059 0.000 1.131 94 R CA 1.790 57.929 56.100 0.065 0.000 0.960 94 R CB 0.021 30.347 30.300 0.044 0.000 0.856 94 R HN 0.266 nan 8.270 nan 0.000 0.436 95 S N 0.171 115.883 115.700 0.019 0.000 2.453 95 S HA -0.038 4.431 4.470 -0.001 0.000 0.231 95 S C 1.853 176.469 174.600 0.028 0.000 1.005 95 S CA 1.085 59.304 58.200 0.031 0.000 0.949 95 S CB 0.154 63.371 63.200 0.028 0.000 0.774 95 S HN 0.208 nan 8.310 nan 0.000 0.510 96 V N -0.077 119.809 119.914 -0.046 0.000 2.825 96 V HA 0.110 4.229 4.120 -0.001 0.000 0.246 96 V C 1.672 177.820 176.094 0.090 0.000 1.068 96 V CA 0.879 63.163 62.300 -0.027 0.000 1.088 96 V CB -0.699 30.987 31.823 -0.228 0.000 0.733 96 V HN 0.336 nan 8.190 nan 0.000 0.468 97 F N 1.568 121.547 119.950 0.049 0.000 2.234 97 F HA 0.152 4.679 4.527 -0.001 0.000 0.296 97 F C 2.489 178.314 175.800 0.042 0.000 1.089 97 F CA 0.616 58.642 58.000 0.043 0.000 1.343 97 F CB -1.175 37.834 39.000 0.016 0.000 1.040 97 F HN 0.118 nan 8.300 nan 0.000 0.498 98 A N -0.094 122.861 122.820 0.226 0.000 2.070 98 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 98 A C 1.518 179.177 177.584 0.126 0.000 1.159 98 A CA 1.785 53.906 52.037 0.139 0.000 0.656 98 A CB -0.806 18.256 19.000 0.102 0.000 0.800 98 A HN 0.381 nan 8.150 nan 0.000 0.453 99 N N -0.783 118.006 118.700 0.148 0.000 2.214 99 N HA 0.137 4.876 4.740 -0.001 0.000 0.214 99 N C -0.040 175.564 175.510 0.158 0.000 1.132 99 N CA 0.215 53.350 53.050 0.141 0.000 0.856 99 N CB 0.531 39.108 38.487 0.149 0.000 1.020 99 N HN 0.223 nan 8.380 nan 0.000 0.509 100 S N 0.250 116.054 115.700 0.173 0.000 2.513 100 S HA 0.273 4.743 4.470 -0.001 0.000 0.276 100 S C 1.028 175.698 174.600 0.117 0.000 1.254 100 S CA -0.577 57.724 58.200 0.168 0.000 1.053 100 S CB 0.441 63.775 63.200 0.223 0.000 0.958 100 S HN 0.211 nan 8.310 nan 0.000 0.491 101 L N 4.585 125.865 121.223 0.096 0.000 2.610 101 L HA 0.145 4.484 4.340 -0.001 0.000 0.232 101 L C 0.251 177.173 176.870 0.088 0.000 1.149 101 L CA -0.073 54.816 54.840 0.081 0.000 0.872 101 L CB -0.356 41.740 42.059 0.061 0.000 0.992 101 L HN 0.410 nan 8.230 nan 0.000 0.447 102 V N 0.538 120.503 119.914 0.086 0.000 2.446 102 V HA -0.113 4.006 4.120 -0.001 0.000 0.276 102 V C 0.009 176.137 176.094 0.057 0.000 1.030 102 V CA -0.310 62.036 62.300 0.077 0.000 1.033 102 V CB -0.127 31.733 31.823 0.061 0.000 0.993 102 V HN 0.120 nan 8.190 nan 0.000 0.477 103 Y N 4.945 125.250 120.300 0.008 0.000 2.496 103 Y HA 0.478 5.028 4.550 -0.000 0.000 0.334 103 Y C 1.161 177.048 175.900 -0.021 0.000 1.080 103 Y CA 1.019 59.117 58.100 -0.002 0.000 1.355 103 Y CB 0.566 39.027 38.460 0.002 0.000 1.193 103 Y HN 0.858 nan 8.280 nan 0.000 0.523 104 G N 3.264 111.604 108.800 -0.767 0.000 2.307 104 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.210 104 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.210 104 G C 0.097 174.750 174.900 -0.411 0.000 1.005 104 G CA -0.281 44.441 45.100 -0.629 0.000 0.634 104 G HN 1.281 nan 8.290 nan 0.000 0.496 105 A N 0.865 123.477 122.820 -0.347 0.000 2.395 105 A HA 0.718 5.037 4.320 -0.001 0.000 0.286 105 A C 0.597 177.912 177.584 -0.447 0.000 1.193 105 A CA 1.124 52.843 52.037 -0.530 0.000 0.852 105 A CB -0.110 18.677 19.000 -0.356 0.000 1.118 105 A HN 2.049 nan 8.150 nan 0.000 0.524 106 S N 1.566 116.945 115.700 -0.535 0.000 2.548 106 S HA 0.394 4.863 4.470 -0.001 0.000 0.278 106 S C 0.222 174.731 174.600 -0.151 0.000 1.150 106 S CA -0.183 57.889 58.200 -0.214 0.000 0.907 106 S CB 1.303 64.423 63.200 -0.134 0.000 1.108 106 S HN 0.674 nan 8.310 nan 0.000 0.459 107 D N 3.288 123.743 120.400 0.092 0.000 2.133 107 D HA -0.235 4.404 4.640 -0.001 0.000 0.195 107 D C 1.899 178.234 176.300 0.059 0.000 0.997 107 D CA 2.257 56.328 54.000 0.118 0.000 0.840 107 D CB -1.136 39.722 40.800 0.097 0.000 0.947 107 D HN 0.655 nan 8.370 nan 0.000 0.452 108 S N 0.518 116.233 115.700 0.025 0.000 2.368 108 S HA -0.246 4.224 4.470 -0.001 0.000 0.225 108 S C 1.918 176.547 174.600 0.049 0.000 1.030 108 S CA 1.300 59.526 58.200 0.044 0.000 0.999 108 S CB -0.831 62.376 63.200 0.011 0.000 0.844 108 S HN 0.333 nan 8.310 nan 0.000 0.459 109 N N 1.554 120.236 118.700 -0.030 0.000 2.106 109 N HA -0.058 4.682 4.740 -0.001 0.000 0.188 109 N C 1.574 177.055 175.510 -0.049 0.000 1.029 109 N CA 1.619 54.632 53.050 -0.062 0.000 0.848 109 N CB -0.604 37.794 38.487 -0.148 0.000 1.007 109 N HN 0.286 nan 8.380 nan 0.000 0.423 110 V N 0.132 120.002 119.914 -0.073 0.000 2.407 110 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 110 V C 1.973 178.099 176.094 0.053 0.000 1.055 110 V CA 1.726 64.012 62.300 -0.023 0.000 1.049 110 V CB -1.013 30.778 31.823 -0.053 0.000 0.662 110 V HN 0.389 nan 8.190 nan 0.000 0.455 111 Y N 1.704 121.994 120.300 -0.017 0.000 2.145 111 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 111 Y C 2.337 178.234 175.900 -0.006 0.000 1.145 111 Y CA 1.977 60.075 58.100 -0.004 0.000 1.148 111 Y CB -0.435 38.013 38.460 -0.020 0.000 0.981 111 Y HN 0.314 nan 8.280 nan 0.000 0.507 112 D N 0.030 120.407 120.400 -0.038 0.000 2.116 112 D HA -0.199 4.441 4.640 -0.001 0.000 0.193 112 D C 2.143 178.365 176.300 -0.130 0.000 0.998 112 D CA 1.412 55.352 54.000 -0.099 0.000 0.836 112 D CB -0.336 40.455 40.800 -0.014 0.000 0.951 112 D HN 0.280 nan 8.370 nan 0.000 0.449 113 L N 0.223 121.397 121.223 -0.082 0.000 2.093 113 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 113 L C 2.485 179.307 176.870 -0.080 0.000 1.085 113 L CA 0.915 55.718 54.840 -0.062 0.000 0.755 113 L CB -1.176 40.865 42.059 -0.030 0.000 0.904 113 L HN 0.135 nan 8.230 nan 0.000 0.435 114 L N -0.926 120.235 121.223 -0.104 0.000 2.093 114 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 114 L C 2.592 179.356 176.870 -0.176 0.000 1.085 114 L CA 0.868 55.651 54.840 -0.095 0.000 0.755 114 L CB -0.404 41.625 42.059 -0.050 0.000 0.904 114 L HN 0.162 nan 8.230 nan 0.000 0.435 115 K N -0.193 120.015 120.400 -0.321 0.000 2.155 115 K HA -0.159 4.160 4.320 -0.001 0.000 0.203 115 K C 1.568 178.070 176.600 -0.164 0.000 1.052 115 K CA 1.266 57.370 56.287 -0.306 0.000 0.948 115 K CB -0.078 32.151 32.500 -0.452 0.000 0.728 115 K HN 0.237 nan 8.250 nan 0.000 0.448 116 D N 0.229 120.553 120.400 -0.127 0.000 2.149 116 D HA -0.108 4.531 4.640 -0.001 0.000 0.206 116 D C 1.765 178.028 176.300 -0.062 0.000 0.967 116 D CA 0.349 54.302 54.000 -0.078 0.000 0.848 116 D CB 0.095 40.860 40.800 -0.059 0.000 0.998 116 D HN -0.047 nan 8.370 nan 0.000 0.474 117 L N 1.153 122.343 121.223 -0.056 0.000 2.131 117 L HA -0.073 4.266 4.340 -0.001 0.000 0.210 117 L C 1.934 178.778 176.870 -0.042 0.000 1.092 117 L CA 1.747 56.564 54.840 -0.038 0.000 0.759 117 L CB -0.691 41.355 42.059 -0.022 0.000 0.903 117 L HN 0.135 nan 8.230 nan 0.000 0.435 118 E N -0.642 119.524 120.200 -0.056 0.000 2.077 118 E HA -0.291 4.058 4.350 -0.001 0.000 0.193 118 E C 2.071 178.639 176.600 -0.054 0.000 0.989 118 E CA 1.407 57.773 56.400 -0.056 0.000 0.800 118 E CB -0.131 29.522 29.700 -0.078 0.000 0.746 118 E HN 0.689 nan 8.360 nan 0.000 0.452 119 E N -0.576 119.589 120.200 -0.057 0.000 2.106 119 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 119 E C 1.993 178.562 176.600 -0.051 0.000 0.984 119 E CA 0.964 57.334 56.400 -0.049 0.000 0.806 119 E CB -0.222 29.450 29.700 -0.047 0.000 0.750 119 E HN 0.385 nan 8.360 nan 0.000 0.458 120 G N 1.409 110.175 108.800 -0.056 0.000 2.446 120 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 120 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 120 G C 1.581 176.426 174.900 -0.091 0.000 1.168 120 G CA 0.911 45.967 45.100 -0.073 0.000 0.771 120 G HN 0.238 nan 8.290 nan 0.000 0.551 121 I N 0.448 120.976 120.570 -0.070 0.000 2.394 121 I HA -0.178 3.991 4.170 -0.001 0.000 0.251 121 I C 3.015 179.096 176.117 -0.060 0.000 1.136 121 I CA 0.884 62.144 61.300 -0.067 0.000 1.425 121 I CB -0.176 37.806 38.000 -0.031 0.000 1.079 121 I HN 0.229 nan 8.210 nan 0.000 0.425 122 Q N 0.127 119.899 119.800 -0.048 0.000 2.079 122 Q HA -0.154 4.185 4.340 -0.001 0.000 0.200 122 Q C 2.278 178.255 176.000 -0.039 0.000 0.974 122 Q CA 1.934 57.717 55.803 -0.035 0.000 0.840 122 Q CB -0.484 28.237 28.738 -0.028 0.000 0.898 122 Q HN 0.480 nan 8.270 nan 0.000 0.430 123 T N 2.105 116.627 114.554 -0.053 0.000 2.720 123 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 123 T C 1.997 176.649 174.700 -0.080 0.000 1.037 123 T CA 0.983 63.050 62.100 -0.056 0.000 1.144 123 T CB -0.196 68.635 68.868 -0.063 0.000 0.864 123 T HN 0.164 nan 8.240 nan 0.000 0.444 124 L N -0.038 121.109 121.223 -0.126 0.000 2.217 124 L HA 0.073 4.412 4.340 -0.001 0.000 0.211 124 L C 2.560 179.385 176.870 -0.075 0.000 1.107 124 L CA 0.907 55.645 54.840 -0.171 0.000 0.783 124 L CB -0.511 41.363 42.059 -0.309 0.000 0.919 124 L HN 0.272 nan 8.230 nan 0.000 0.442 125 M N -0.645 118.931 119.600 -0.039 0.000 2.394 125 M HA -0.058 4.421 4.480 -0.001 0.000 0.264 125 M C 2.142 178.449 176.300 0.012 0.000 1.073 125 M CA 1.449 56.751 55.300 0.003 0.000 1.111 125 M CB -0.496 32.112 32.600 0.014 0.000 1.401 125 M HN 0.332 nan 8.290 nan 0.000 0.448 126 G N -0.175 108.624 108.800 -0.002 0.000 2.511 126 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.217 126 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.217 126 G C 1.743 176.648 174.900 0.008 0.000 1.133 126 G CA 0.220 45.324 45.100 0.008 0.000 0.792 126 G HN 0.223 nan 8.290 nan 0.000 0.539 127 R N -0.122 120.376 120.500 -0.003 0.000 2.064 127 R HA 0.213 4.552 4.340 -0.001 0.000 0.221 127 R C 1.063 177.375 176.300 0.019 0.000 1.136 127 R CA -0.018 56.084 56.100 0.003 0.000 0.980 127 R CB -0.976 29.318 30.300 -0.010 0.000 0.876 127 R HN 0.271 nan 8.270 nan 0.000 0.437 128 L N 3.407 124.644 121.223 0.024 0.000 2.448 128 L HA 0.067 4.407 4.340 -0.001 0.000 0.278 128 L C 0.094 176.992 176.870 0.047 0.000 1.201 128 L CA -0.213 54.656 54.840 0.049 0.000 1.036 128 L CB -0.023 42.080 42.059 0.073 0.000 1.325 128 L HN -0.062 nan 8.230 nan 0.000 0.441 129 E N 2.416 122.639 120.200 0.038 0.000 2.028 129 E HA 0.195 4.544 4.350 -0.001 0.000 0.266 129 E C -1.206 175.412 176.600 0.031 0.000 0.962 129 E CA -0.367 56.053 56.400 0.033 0.000 0.784 129 E CB 0.483 30.197 29.700 0.024 0.000 1.114 129 E HN 0.241 nan 8.360 nan 0.000 0.414 130 D N 3.457 123.878 120.400 0.036 0.000 2.502 130 D HA 0.344 4.984 4.640 -0.001 0.000 0.301 130 D C 0.924 177.238 176.300 0.023 0.000 1.202 130 D CA 0.420 54.439 54.000 0.032 0.000 0.878 130 D CB 0.741 41.567 40.800 0.045 0.000 1.062 130 D HN 0.567 nan 8.370 nan 0.000 0.499 131 G N 1.112 109.918 108.800 0.010 0.000 2.674 131 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.236 131 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.236 131 G C 0.690 175.578 174.900 -0.019 0.000 1.178 131 G CA 0.353 45.451 45.100 -0.003 0.000 0.721 131 G HN 0.485 nan 8.290 nan 0.000 0.515 132 S N 3.282 118.973 115.700 -0.016 0.000 3.480 132 S HA 0.299 4.768 4.470 -0.001 0.000 0.411 132 S C -1.935 172.597 174.600 -0.114 0.000 1.164 132 S CA 0.360 58.533 58.200 -0.045 0.000 1.084 132 S CB 0.492 63.692 63.200 0.000 0.000 0.759 132 S HN 0.527 nan 8.310 nan 0.000 0.515 133 P HA 0.083 nan 4.420 nan 0.000 0.265 133 P C -0.235 176.819 177.300 -0.409 0.000 1.222 133 P CA -0.040 62.940 63.100 -0.199 0.000 0.767 133 P CB 0.304 31.920 31.700 -0.139 0.000 0.801 134 R N 2.862 123.070 120.500 -0.488 0.000 2.893 134 R HA 0.495 4.835 4.340 -0.001 0.000 0.243 134 R C 0.543 176.379 176.300 -0.773 0.000 1.481 134 R CA 0.097 55.623 56.100 -0.957 0.000 1.250 134 R CB -0.649 29.384 30.300 -0.445 0.000 1.213 134 R HN 0.468 nan 8.270 nan 0.000 0.609 135 T N -0.809 113.280 114.554 -0.775 0.000 2.993 135 T HA 0.531 4.880 4.350 -0.001 0.000 0.312 135 T C 0.775 175.487 174.700 0.021 0.000 1.115 135 T CA -0.148 61.818 62.100 -0.223 0.000 1.027 135 T CB 1.607 70.382 68.868 -0.154 0.000 1.116 135 T HN 0.385 nan 8.240 nan 0.000 0.464 136 G N 0.761 109.618 108.800 0.096 0.000 2.846 136 G HA2 0.199 4.158 3.960 -0.001 0.000 0.317 136 G HA3 0.199 4.158 3.960 -0.001 0.000 0.317 136 G C 0.896 175.884 174.900 0.147 0.000 1.210 136 G CA 1.282 46.445 45.100 0.104 0.000 0.972 136 G HN 2.160 nan 8.290 nan 0.000 0.567 137 Q N 0.034 119.907 119.800 0.121 0.000 2.352 137 Q HA 0.756 5.096 4.340 -0.001 0.000 0.260 137 Q C 2.545 178.646 176.000 0.169 0.000 0.976 137 Q CA 2.410 58.277 55.803 0.106 0.000 0.881 137 Q CB -0.003 28.778 28.738 0.071 0.000 1.235 137 Q HN 2.774 nan 8.270 nan 0.000 0.419 138 I N -1.798 118.816 120.570 0.073 0.000 4.054 138 I HA -0.270 3.900 4.170 -0.001 0.000 0.121 138 I C 1.192 177.166 176.117 -0.237 0.000 0.419 138 I CA 2.538 63.804 61.300 -0.056 0.000 1.233 138 I CB -2.511 35.467 38.000 -0.035 0.000 1.090 138 I HN 1.033 nan 8.210 nan 0.000 0.191 139 F N 2.536 122.492 119.950 0.010 0.000 2.660 139 F HA 0.418 4.945 4.527 -0.001 0.000 0.297 139 F C 1.281 177.090 175.800 0.016 0.000 1.132 139 F CA 0.304 58.313 58.000 0.014 0.000 1.372 139 F CB 0.465 39.470 39.000 0.008 0.000 1.003 139 F HN 0.656 nan 8.300 nan 0.000 0.524 140 K N 0.421 120.873 120.400 0.088 0.000 2.235 140 K HA 0.511 4.831 4.320 -0.001 0.000 0.266 140 K C -0.509 176.100 176.600 0.015 0.000 0.980 140 K CA -0.333 55.985 56.287 0.052 0.000 0.849 140 K CB 1.182 33.709 32.500 0.044 0.000 1.098 140 K HN 0.144 nan 8.250 nan 0.000 0.445 141 Q N 2.683 122.493 119.800 0.017 0.000 2.963 141 Q HA 0.305 4.645 4.340 -0.001 0.000 0.262 141 Q C 0.499 176.506 176.000 0.012 0.000 1.318 141 Q CA 0.067 55.887 55.803 0.029 0.000 1.089 141 Q CB -0.452 28.325 28.738 0.065 0.000 1.424 141 Q HN 0.873 nan 8.270 nan 0.000 0.560 142 T N 1.600 116.158 114.554 0.007 0.000 4.104 142 T HA 0.465 4.815 4.350 -0.001 0.000 0.285 142 T C 0.187 174.912 174.700 0.043 0.000 1.346 142 T CA -0.565 61.523 62.100 -0.020 0.000 1.158 142 T CB -1.321 67.548 68.868 0.001 0.000 1.290 142 T HN 0.749 nan 8.240 nan 0.000 0.975 143 Y N 0.513 120.832 120.300 0.031 0.000 2.584 143 Y HA 0.507 5.057 4.550 -0.001 0.000 0.351 143 Y C 1.380 177.325 175.900 0.075 0.000 1.030 143 Y CA -1.449 56.681 58.100 0.050 0.000 1.332 143 Y CB -0.361 38.126 38.460 0.046 0.000 1.148 143 Y HN 0.427 nan 8.280 nan 0.000 0.528 144 S N 2.690 118.523 115.700 0.221 0.000 2.485 144 S HA -0.200 4.269 4.470 -0.001 0.000 0.279 144 S C 1.909 176.674 174.600 0.274 0.000 0.984 144 S CA 3.240 61.586 58.200 0.244 0.000 0.968 144 S CB -1.022 62.353 63.200 0.291 0.000 0.722 144 S HN 1.582 nan 8.310 nan 0.000 0.517 145 K N -1.699 118.784 120.400 0.137 0.000 10.669 145 K HA -0.153 4.166 4.320 -0.001 0.000 0.523 145 K C 1.308 177.814 176.600 -0.158 0.000 0.380 145 K CA 1.627 57.909 56.287 -0.008 0.000 1.946 145 K CB -2.229 30.252 32.500 -0.031 0.000 0.755 145 K HN 2.052 nan 8.250 nan 0.000 1.190 146 F N -0.107 119.568 119.950 -0.459 0.000 2.134 146 F HA 0.102 4.628 4.527 -0.001 0.000 0.495 146 F C 0.937 176.550 175.800 -0.311 0.000 1.259 146 F CA 1.525 59.134 58.000 -0.651 0.000 1.591 146 F CB -1.364 36.927 39.000 -1.182 0.000 2.539 146 F HN 1.311 nan 8.300 nan 0.000 0.726 147 D N 2.984 122.856 120.400 -0.880 0.000 2.087 147 D HA 0.474 5.113 4.640 -0.001 0.000 0.201 147 D C 1.235 176.849 176.300 -1.145 0.000 0.980 147 D CA 2.548 56.089 54.000 -0.764 0.000 0.849 147 D CB -0.562 39.945 40.800 -0.489 0.000 1.001 147 D HN 1.813 nan 8.370 nan 0.000 0.452 155 A N -0.009 122.838 122.820 0.045 0.000 2.016 155 A HA 0.034 4.353 4.320 -0.001 0.000 0.217 155 A C 2.151 179.788 177.584 0.088 0.000 1.162 155 A CA 1.270 53.339 52.037 0.055 0.000 0.662 155 A CB -0.536 18.481 19.000 0.028 0.000 0.812 155 A HN 0.425 nan 8.150 nan 0.000 0.450 156 L N -0.507 120.767 121.223 0.086 0.000 2.093 156 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 156 L C 1.994 179.022 176.870 0.263 0.000 1.085 156 L CA 1.407 56.335 54.840 0.147 0.000 0.755 156 L CB -0.129 41.957 42.059 0.045 0.000 0.904 156 L HN 0.283 nan 8.230 nan 0.000 0.435 157 L N -0.548 120.796 121.223 0.201 0.000 2.341 157 L HA -0.121 4.218 4.340 -0.001 0.000 0.214 157 L C 2.387 179.446 176.870 0.314 0.000 1.115 157 L CA 1.036 56.043 54.840 0.278 0.000 0.820 157 L CB -0.858 41.352 42.059 0.252 0.000 0.944 157 L HN 0.422 nan 8.230 nan 0.000 0.452 158 K N 0.491 121.023 120.400 0.221 0.000 2.026 158 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 158 K C 1.785 178.495 176.600 0.183 0.000 1.048 158 K CA 1.402 57.811 56.287 0.204 0.000 0.929 158 K CB 0.180 32.761 32.500 0.137 0.000 0.713 158 K HN 0.235 nan 8.250 nan 0.000 0.439 159 N N 0.003 118.770 118.700 0.112 0.000 2.188 159 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 159 N C 1.610 177.036 175.510 -0.141 0.000 1.018 159 N CA 0.991 54.011 53.050 -0.051 0.000 0.858 159 N CB -0.426 37.994 38.487 -0.113 0.000 0.989 159 N HN 0.278 nan 8.380 nan 0.000 0.426 160 Y N 1.404 121.642 120.300 -0.103 0.000 2.274 160 Y HA -0.044 4.505 4.550 -0.001 0.000 0.290 160 Y C 2.234 178.199 175.900 0.108 0.000 1.145 160 Y CA 1.508 59.584 58.100 -0.040 0.000 1.203 160 Y CB -0.522 38.012 38.460 0.124 0.000 0.984 160 Y HN 0.015 nan 8.280 nan 0.000 0.533 161 G N 0.135 109.118 108.800 0.306 0.000 2.404 161 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.215 161 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.215 161 G C 1.518 176.638 174.900 0.367 0.000 1.174 161 G CA 0.798 46.197 45.100 0.498 0.000 0.780 161 G HN 0.313 nan 8.290 nan 0.000 0.537 162 L N 0.038 121.416 121.223 0.258 0.000 2.042 162 L HA 0.006 4.345 4.340 -0.001 0.000 0.210 162 L C 2.752 179.751 176.870 0.216 0.000 1.076 162 L CA 1.179 56.179 54.840 0.267 0.000 0.749 162 L CB -1.066 41.061 42.059 0.114 0.000 0.893 162 L HN 0.180 nan 8.230 nan 0.000 0.432 163 L N -1.777 119.473 121.223 0.045 0.000 2.291 163 L HA -0.203 4.137 4.340 -0.001 0.000 0.214 163 L C 2.273 179.116 176.870 -0.045 0.000 1.120 163 L CA 1.293 56.138 54.840 0.009 0.000 0.799 163 L CB -0.811 41.188 42.059 -0.100 0.000 0.925 163 L HN 0.306 nan 8.230 nan 0.000 0.446 164 Y N -1.248 118.927 120.300 -0.208 0.000 2.220 164 Y HA -0.202 4.348 4.550 -0.001 0.000 0.291 164 Y C 2.516 178.296 175.900 -0.201 0.000 1.129 164 Y CA 1.757 59.630 58.100 -0.380 0.000 1.161 164 Y CB -0.489 37.850 38.460 -0.202 0.000 0.997 164 Y HN 0.196 nan 8.280 nan 0.000 0.522 165 c N -0.188 118.396 118.600 -0.026 0.000 2.467 165 c HA -0.068 4.502 4.570 -0.001 0.000 0.279 165 c C 2.499 176.566 174.090 -0.039 0.000 1.347 165 c CA 0.375 56.699 56.329 -0.009 0.000 1.748 165 c CB -1.810 40.849 42.510 0.248 0.000 1.977 165 c HN 0.672 nan 8.230 nan 0.000 0.501 166 F N 2.441 122.174 119.950 -0.363 0.000 2.075 166 F HA -0.085 4.441 4.527 -0.001 0.000 0.297 166 F C 2.674 178.160 175.800 -0.523 0.000 1.113 166 F CA 1.582 59.093 58.000 -0.815 0.000 1.218 166 F CB -0.823 37.683 39.000 -0.822 0.000 0.984 166 F HN 0.051 nan 8.300 nan 0.000 0.472 167 R N 1.035 121.265 120.500 -0.449 0.000 2.119 167 R HA -0.219 4.120 4.340 -0.001 0.000 0.246 167 R C 2.218 178.263 176.300 -0.426 0.000 1.146 167 R CA 2.056 57.886 56.100 -0.450 0.000 0.962 167 R CB -0.489 29.488 30.300 -0.538 0.000 0.863 167 R HN 0.345 nan 8.270 nan 0.000 0.442 168 K N -0.288 119.832 120.400 -0.466 0.000 2.031 168 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 168 K C 1.784 178.174 176.600 -0.350 0.000 1.049 168 K CA 1.533 57.578 56.287 -0.402 0.000 0.939 168 K CB -0.073 32.174 32.500 -0.422 0.000 0.717 168 K HN 0.183 nan 8.250 nan 0.000 0.438 169 D N 0.504 120.738 120.400 -0.277 0.000 2.144 169 D HA -0.123 4.516 4.640 -0.001 0.000 0.200 169 D C 1.830 177.958 176.300 -0.287 0.000 0.978 169 D CA 0.988 54.880 54.000 -0.180 0.000 0.833 169 D CB -0.002 40.817 40.800 0.032 0.000 0.961 169 D HN 0.081 nan 8.370 nan 0.000 0.470 170 M N 0.705 120.040 119.600 -0.443 0.000 2.213 170 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 170 M C 1.626 177.490 176.300 -0.726 0.000 1.062 170 M CA 1.037 56.030 55.300 -0.511 0.000 1.105 170 M CB -0.772 31.462 32.600 -0.611 0.000 1.385 170 M HN -0.034 nan 8.290 nan 0.000 0.417 171 D N 0.341 120.191 120.400 -0.917 0.000 2.183 171 D HA -0.095 4.545 4.640 -0.001 0.000 0.203 171 D C 1.854 177.769 176.300 -0.641 0.000 0.969 171 D CA 1.106 54.488 54.000 -1.031 0.000 0.842 171 D CB 0.211 40.619 40.800 -0.653 0.000 0.957 171 D HN 0.305 nan 8.370 nan 0.000 0.484 172 K N -0.294 119.772 120.400 -0.557 0.000 2.062 172 K HA -0.018 4.302 4.320 -0.001 0.000 0.205 172 K C 2.179 178.364 176.600 -0.692 0.000 1.051 172 K CA 0.674 56.526 56.287 -0.725 0.000 0.941 172 K CB 0.130 32.353 32.500 -0.461 0.000 0.719 172 K HN 0.015 nan 8.250 nan 0.000 0.440 173 V N 1.747 121.465 119.914 -0.326 0.000 2.295 173 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 173 V C 2.300 178.318 176.094 -0.126 0.000 1.049 173 V CA 1.802 64.034 62.300 -0.113 0.000 1.024 173 V CB -0.387 31.395 31.823 -0.068 0.000 0.648 173 V HN 0.391 nan 8.190 nan 0.000 0.447 174 E N -0.038 120.030 120.200 -0.221 0.000 2.085 174 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 174 E C 2.225 178.754 176.600 -0.117 0.000 0.994 174 E CA 1.944 58.265 56.400 -0.131 0.000 0.801 174 E CB -0.097 29.518 29.700 -0.143 0.000 0.743 174 E HN 0.637 nan 8.360 nan 0.000 0.453 175 T N 0.409 114.812 114.554 -0.251 0.000 2.737 175 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 175 T C 1.417 176.100 174.700 -0.029 0.000 1.038 175 T CA 1.168 63.148 62.100 -0.199 0.000 1.144 175 T CB -0.312 68.339 68.868 -0.362 0.000 0.866 175 T HN 0.144 nan 8.240 nan 0.000 0.434 176 F N 1.242 121.178 119.950 -0.024 0.000 2.186 176 F HA 0.146 4.673 4.527 -0.001 0.000 0.299 176 F C 2.097 177.915 175.800 0.029 0.000 1.090 176 F CA -0.004 57.996 58.000 -0.001 0.000 1.307 176 F CB -1.144 37.855 39.000 -0.003 0.000 1.019 176 F HN 0.113 nan 8.300 nan 0.000 0.489 177 L N -0.700 120.657 121.223 0.223 0.000 2.093 177 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 177 L C 2.606 179.561 176.870 0.142 0.000 1.085 177 L CA 1.069 56.040 54.840 0.219 0.000 0.755 177 L CB -0.537 41.645 42.059 0.204 0.000 0.904 177 L HN 0.006 nan 8.230 nan 0.000 0.435 178 R N 0.390 120.932 120.500 0.069 0.000 2.092 178 R HA -0.144 4.195 4.340 -0.001 0.000 0.231 178 R C 2.288 178.567 176.300 -0.035 0.000 1.119 178 R CA 1.140 57.236 56.100 -0.007 0.000 0.970 178 R CB -0.004 30.291 30.300 -0.009 0.000 0.864 178 R HN 0.174 nan 8.270 nan 0.000 0.440 179 I N 0.843 121.431 120.570 0.030 0.000 2.208 179 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 179 I C 2.371 178.477 176.117 -0.018 0.000 1.097 179 I CA 1.509 62.823 61.300 0.024 0.000 1.363 179 I CB -1.137 36.917 38.000 0.091 0.000 1.051 179 I HN 0.238 nan 8.210 nan 0.000 0.413 180 V N -0.309 119.608 119.914 0.005 0.000 2.951 180 V HA -0.156 3.964 4.120 -0.001 0.000 0.255 180 V C 2.350 178.281 176.094 -0.272 0.000 1.088 180 V CA 1.365 63.660 62.300 -0.008 0.000 1.109 180 V CB -0.772 31.149 31.823 0.164 0.000 0.724 180 V HN 0.527 nan 8.190 nan 0.000 0.471 181 Q N 0.122 119.555 119.800 -0.611 0.000 2.123 181 Q HA -0.147 4.192 4.340 -0.001 0.000 0.199 181 Q C 2.116 177.806 176.000 -0.517 0.000 0.966 181 Q CA 2.597 57.678 55.803 -1.204 0.000 0.845 181 Q CB -0.714 27.385 28.738 -1.066 0.000 0.907 181 Q HN 0.611 nan 8.270 nan 0.000 0.439 182 c N 0.560 118.991 118.600 -0.281 0.000 2.432 182 c HA 0.018 4.587 4.570 -0.001 0.000 0.280 182 c C 2.449 176.466 174.090 -0.122 0.000 1.353 182 c CA 0.955 57.188 56.329 -0.161 0.000 1.766 182 c CB -0.871 41.581 42.510 -0.097 0.000 1.924 182 c HN 0.539 nan 8.230 nan 0.000 0.509 183 R N -0.024 120.407 120.500 -0.115 0.000 2.156 183 R HA 0.031 4.370 4.340 -0.001 0.000 0.207 183 R C 2.246 178.515 176.300 -0.052 0.000 1.040 183 R CA 1.100 57.163 56.100 -0.061 0.000 1.013 183 R CB -0.239 30.043 30.300 -0.029 0.000 0.931 183 R HN 0.381 nan 8.270 nan 0.000 0.465 184 S N 0.383 116.035 115.700 -0.079 0.000 2.388 184 S HA 0.041 4.510 4.470 -0.001 0.000 0.223 184 S C 0.810 175.404 174.600 -0.010 0.000 1.034 184 S CA 0.455 58.652 58.200 -0.005 0.000 0.963 184 S CB 0.423 63.687 63.200 0.108 0.000 0.827 184 S HN -0.054 nan 8.310 nan 0.000 0.481 185 V N 3.520 123.379 119.914 -0.091 0.000 2.275 185 V HA 0.316 4.436 4.120 -0.001 0.000 0.272 185 V C -0.370 175.688 176.094 -0.061 0.000 1.028 185 V CA -0.612 61.657 62.300 -0.052 0.000 0.810 185 V CB 1.056 32.836 31.823 -0.072 0.000 1.043 185 V HN 0.175 nan 8.190 nan 0.000 0.453 186 E N 2.864 123.045 120.200 -0.031 0.000 2.316 186 E HA 0.449 4.799 4.350 -0.001 0.000 0.275 186 E C 1.167 177.752 176.600 -0.025 0.000 1.029 186 E CA 0.932 57.314 56.400 -0.030 0.000 0.871 186 E CB 1.413 31.102 29.700 -0.018 0.000 1.022 186 E HN 0.947 nan 8.360 nan 0.000 0.418 187 G N 2.709 111.491 108.800 -0.030 0.000 2.159 187 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.227 187 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.227 187 G C 1.230 176.111 174.900 -0.033 0.000 0.986 187 G CA 0.468 45.553 45.100 -0.026 0.000 0.651 187 G HN 0.453 nan 8.290 nan 0.000 0.523 188 S N -0.981 114.689 115.700 -0.050 0.000 2.345 188 S HA -0.076 4.394 4.470 -0.001 0.000 0.219 188 S C 2.337 176.904 174.600 -0.055 0.000 1.031 188 S CA 1.781 59.945 58.200 -0.060 0.000 0.984 188 S CB -0.201 62.936 63.200 -0.105 0.000 0.874 188 S HN 0.799 nan 8.310 nan 0.000 0.451 189 c N 0.182 118.747 118.600 -0.058 0.000 2.611 189 c HA 0.616 5.185 4.570 -0.001 0.000 0.282 189 c C 1.329 175.398 174.090 -0.036 0.000 1.321 189 c CA -0.093 56.207 56.329 -0.048 0.000 1.747 189 c CB -0.731 41.747 42.510 -0.054 0.000 2.124 189 c HN 0.708 nan 8.230 nan 0.000 0.531 190 G N 0.000 108.780 108.800 -0.033 0.000 5.446 190 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 190 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 190 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925