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 3ham_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNLDAEIYE HLNKQIKINE LRYLSSGDDS DTFLCNEQYV VKVPKRDSVR DATA SEQUENCE ISQKREFELY RFLENCKLSY QIPAVVYQSD RFNIMKYIKG ERITYEQYHK DATA SEQUENCE LSEKEKDALA YDEATFLKEL HSIEIDCSVS LFSDALVNKK DKFLQDKKLL DATA SEQUENCE ISILEKEQLL TDEMLEHIET IYENILNNAV LFKYTPCLVH NDFSANNMIF DATA SEQUENCE RNNRLFGVID FGDFNVGDPD NDFLCLLDCS TDDFGKEFGR KVLKYYQHKA DATA SEQUENCE PEVAERKAEL NDVYWSIDQI IYGYERKDRE MLIKGVSELL QTQAEMFIF 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 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.066 0.000 1.302 2 V N 2.588 122.442 119.914 -0.100 0.000 2.472 2 V HA 0.675 4.819 4.120 0.040 0.000 0.290 2 V C -0.779 175.357 176.094 0.069 0.000 1.037 2 V CA -0.168 62.114 62.300 -0.031 0.000 0.908 2 V CB 1.614 33.355 31.823 -0.137 0.000 0.985 2 V HN 0.999 nan 8.190 nan 0.000 0.454 3 N N 3.391 122.182 118.700 0.153 0.000 2.416 3 N HA 0.497 5.261 4.740 0.040 0.000 0.276 3 N C -1.370 174.194 175.510 0.090 0.000 1.261 3 N CA -0.868 52.250 53.050 0.113 0.000 0.790 3 N CB 1.679 40.169 38.487 0.005 0.000 1.554 3 N HN 0.516 nan 8.380 nan 0.000 0.481 4 L N 0.934 122.077 121.223 -0.133 0.000 2.281 4 L HA 0.260 4.624 4.340 0.040 0.000 0.285 4 L C -0.203 176.576 176.870 -0.151 0.000 1.074 4 L CA -0.518 54.160 54.840 -0.271 0.000 0.817 4 L CB 0.565 42.324 42.059 -0.500 0.000 1.168 4 L HN 0.778 nan 8.230 nan 0.000 0.434 5 D N 3.720 124.056 120.400 -0.107 0.000 2.520 5 D HA -0.043 4.621 4.640 0.040 0.000 0.243 5 D C 1.089 177.313 176.300 -0.126 0.000 1.160 5 D CA 0.649 54.590 54.000 -0.098 0.000 0.877 5 D CB 1.512 42.267 40.800 -0.076 0.000 1.150 5 D HN 0.649 nan 8.370 nan 0.000 0.494 6 A N 4.900 127.646 122.820 -0.124 0.000 2.009 6 A HA -0.284 4.061 4.320 0.040 0.000 0.222 6 A C 1.910 179.434 177.584 -0.099 0.000 1.175 6 A CA 1.875 53.837 52.037 -0.124 0.000 0.651 6 A CB -0.422 18.500 19.000 -0.129 0.000 0.815 6 A HN 0.799 nan 8.150 nan 0.000 0.459 7 E N -0.427 119.683 120.200 -0.150 0.000 2.047 7 E HA -0.137 4.237 4.350 0.040 0.000 0.191 7 E C 1.955 178.290 176.600 -0.442 0.000 0.987 7 E CA 1.324 57.572 56.400 -0.254 0.000 0.799 7 E CB -0.329 29.232 29.700 -0.231 0.000 0.752 7 E HN 0.759 nan 8.360 nan 0.000 0.449 8 I N 0.417 120.767 120.570 -0.368 0.000 2.315 8 I HA -0.245 3.949 4.170 0.040 0.000 0.248 8 I C 2.525 178.356 176.117 -0.478 0.000 1.117 8 I CA 0.944 61.942 61.300 -0.504 0.000 1.404 8 I CB -0.356 37.365 38.000 -0.464 0.000 1.071 8 I HN 0.094 nan 8.210 nan 0.000 0.419 9 Y N 1.935 121.989 120.300 -0.409 0.000 2.165 9 Y HA -0.287 4.284 4.550 0.036 0.000 0.286 9 Y C 2.632 178.387 175.900 -0.242 0.000 1.155 9 Y CA 1.765 59.667 58.100 -0.331 0.000 1.164 9 Y CB -0.074 38.229 38.460 -0.261 0.000 0.978 9 Y HN 0.110 nan 8.280 nan 0.000 0.513 10 E N -0.753 119.444 120.200 -0.006 0.000 2.106 10 E HA -0.224 4.151 4.350 0.040 0.000 0.192 10 E C 1.834 178.458 176.600 0.039 0.000 0.984 10 E CA 1.363 57.772 56.400 0.014 0.000 0.806 10 E CB -0.166 29.553 29.700 0.031 0.000 0.750 10 E HN 0.636 nan 8.360 nan 0.000 0.458 11 H N 0.532 119.534 119.070 -0.114 0.000 2.363 11 H HA -0.024 4.558 4.556 0.043 0.000 0.301 11 H C 2.149 177.422 175.328 -0.091 0.000 1.074 11 H CA 0.529 56.560 56.048 -0.028 0.000 1.354 11 H CB -0.538 29.346 29.762 0.203 0.000 1.397 11 H HN 0.145 nan 8.280 nan 0.000 0.516 12 L N 0.596 121.703 121.223 -0.194 0.000 2.013 12 L HA -0.257 4.108 4.340 0.040 0.000 0.212 12 L C 1.985 178.706 176.870 -0.248 0.000 1.073 12 L CA 1.879 56.568 54.840 -0.252 0.000 0.753 12 L CB -0.248 41.542 42.059 -0.449 0.000 0.890 12 L HN 0.263 nan 8.230 nan 0.000 0.432 13 N N -0.094 118.418 118.700 -0.313 0.000 2.381 13 N HA -0.181 4.583 4.740 0.040 0.000 0.182 13 N C 1.735 177.150 175.510 -0.158 0.000 1.025 13 N CA 1.017 53.907 53.050 -0.267 0.000 0.888 13 N CB 0.083 38.386 38.487 -0.307 0.000 0.965 13 N HN 0.228 nan 8.380 nan 0.000 0.438 14 K N -0.527 119.803 120.400 -0.117 0.000 2.103 14 K HA -0.030 4.314 4.320 0.040 0.000 0.204 14 K C 1.604 178.120 176.600 -0.140 0.000 1.052 14 K CA 0.823 57.053 56.287 -0.095 0.000 0.945 14 K CB 0.135 32.599 32.500 -0.061 0.000 0.722 14 K HN 0.244 nan 8.250 nan 0.000 0.443 15 Q N -0.190 119.487 119.800 -0.205 0.000 2.062 15 Q HA 0.093 4.457 4.340 0.040 0.000 0.196 15 Q C 0.581 176.447 176.000 -0.223 0.000 0.967 15 Q CA 0.992 56.633 55.803 -0.269 0.000 0.832 15 Q CB 0.419 28.866 28.738 -0.484 0.000 0.899 15 Q HN 0.254 nan 8.270 nan 0.000 0.442 16 I N 0.743 121.173 120.570 -0.234 0.000 2.548 16 I HA 0.216 4.410 4.170 0.040 0.000 0.287 16 I C -0.430 175.571 176.117 -0.193 0.000 1.103 16 I CA -0.744 60.408 61.300 -0.248 0.000 1.049 16 I CB 2.290 40.037 38.000 -0.421 0.000 1.232 16 I HN -0.212 nan 8.210 nan 0.000 0.429 17 K N 6.178 126.498 120.400 -0.133 0.000 2.405 17 K HA 0.188 4.532 4.320 0.040 0.000 0.276 17 K C -0.376 176.168 176.600 -0.093 0.000 1.099 17 K CA 0.195 56.423 56.287 -0.098 0.000 1.120 17 K CB 0.217 32.685 32.500 -0.053 0.000 0.877 17 K HN 0.460 nan 8.250 nan 0.000 0.472 18 I N 5.038 125.533 120.570 -0.126 0.000 2.452 18 I HA -0.066 4.128 4.170 0.040 0.000 0.287 18 I C 0.965 177.061 176.117 -0.034 0.000 1.079 18 I CA -0.187 61.051 61.300 -0.105 0.000 1.387 18 I CB 0.720 38.598 38.000 -0.203 0.000 1.404 18 I HN 0.686 nan 8.210 nan 0.000 0.522 19 N N 4.653 123.355 118.700 0.004 0.000 2.510 19 N HA 0.127 4.891 4.740 0.040 0.000 0.186 19 N C -0.024 175.508 175.510 0.036 0.000 1.051 19 N CA 0.529 53.594 53.050 0.024 0.000 0.877 19 N CB 0.578 39.086 38.487 0.035 0.000 1.183 19 N HN 0.592 nan 8.380 nan 0.000 0.443 20 E N 0.257 120.483 120.200 0.043 0.000 2.367 20 E HA 0.362 4.736 4.350 0.040 0.000 0.273 20 E C -1.215 175.418 176.600 0.056 0.000 0.903 20 E CA -0.595 55.837 56.400 0.053 0.000 0.764 20 E CB 2.870 32.603 29.700 0.055 0.000 1.252 20 E HN -0.152 nan 8.360 nan 0.000 0.446 21 L N 2.483 123.751 121.223 0.075 0.000 2.504 21 L HA 0.414 4.778 4.340 0.040 0.000 0.265 21 L C -1.167 175.791 176.870 0.147 0.000 0.975 21 L CA -0.263 54.633 54.840 0.093 0.000 0.864 21 L CB 1.423 43.527 42.059 0.074 0.000 1.212 21 L HN 0.555 nan 8.230 nan 0.000 0.416 22 R N 3.305 123.901 120.500 0.160 0.000 2.589 22 R HA 0.300 4.665 4.340 0.040 0.000 0.293 22 R C -1.457 175.010 176.300 0.278 0.000 0.963 22 R CA -0.602 55.607 56.100 0.182 0.000 0.905 22 R CB 1.920 32.270 30.300 0.085 0.000 1.144 22 R HN 0.560 nan 8.270 nan 0.000 0.459 23 Y N 4.294 124.700 120.300 0.177 0.000 2.359 23 Y HA 0.075 4.638 4.550 0.022 0.000 0.330 23 Y C 0.122 175.978 175.900 -0.074 0.000 1.143 23 Y CA 0.380 58.504 58.100 0.041 0.000 1.318 23 Y CB 0.686 39.162 38.460 0.027 0.000 1.234 23 Y HN 0.613 nan 8.280 nan 0.000 0.522 24 L N 3.437 124.132 121.223 -0.881 0.000 2.546 24 L HA 0.222 4.586 4.340 0.040 0.000 0.182 24 L C 0.559 176.954 176.870 -0.791 0.000 1.167 24 L CA 0.644 55.114 54.840 -0.618 0.000 0.845 24 L CB -0.142 41.701 42.059 -0.359 0.000 1.134 24 L HN 0.705 nan 8.230 nan 0.000 0.500 25 S N -2.312 112.848 115.700 -0.899 0.000 2.794 25 S HA 0.542 5.036 4.470 0.040 0.000 0.299 25 S C -0.573 173.758 174.600 -0.448 0.000 1.179 25 S CA -0.494 57.391 58.200 -0.525 0.000 0.838 25 S CB 2.105 65.172 63.200 -0.222 0.000 1.206 25 S HN -0.026 nan 8.310 nan 0.000 0.523 26 S N 0.127 115.763 115.700 -0.106 0.000 2.612 26 S HA 0.510 5.005 4.470 0.040 0.000 0.167 26 S C 0.319 174.936 174.600 0.028 0.000 0.961 26 S CA -0.257 57.939 58.200 -0.006 0.000 1.085 26 S CB -0.380 62.909 63.200 0.148 0.000 1.477 26 S HN 1.325 nan 8.310 nan 0.000 0.413 27 G N 1.767 110.573 108.800 0.011 0.000 2.418 27 G HA2 0.102 4.086 3.960 0.040 0.000 0.276 27 G HA3 0.102 4.086 3.960 0.040 0.000 0.276 27 G C 0.560 175.481 174.900 0.034 0.000 1.442 27 G CA 0.287 45.402 45.100 0.026 0.000 1.066 27 G HN 0.630 nan 8.290 nan 0.000 0.553 28 D N -0.473 119.945 120.400 0.031 0.000 2.162 28 D HA -0.051 4.613 4.640 0.040 0.000 0.205 28 D C 1.843 178.160 176.300 0.029 0.000 0.964 28 D CA 0.854 54.871 54.000 0.029 0.000 0.847 28 D CB 0.096 40.909 40.800 0.023 0.000 0.988 28 D HN 0.254 nan 8.370 nan 0.000 0.480 29 D N 0.917 121.333 120.400 0.027 0.000 2.091 29 D HA -0.045 4.619 4.640 0.040 0.000 0.199 29 D C 1.091 177.424 176.300 0.054 0.000 0.980 29 D CA 0.927 54.948 54.000 0.034 0.000 0.831 29 D CB 0.127 40.945 40.800 0.030 0.000 0.987 29 D HN 0.159 nan 8.370 nan 0.000 0.460 30 S N -0.229 115.508 115.700 0.062 0.000 2.627 30 S HA 0.440 4.934 4.470 0.040 0.000 0.283 30 S C -0.978 173.659 174.600 0.061 0.000 1.127 30 S CA -1.082 57.166 58.200 0.080 0.000 0.863 30 S CB 2.730 65.992 63.200 0.105 0.000 1.121 30 S HN -0.142 nan 8.310 nan 0.000 0.479 31 D N 1.452 121.902 120.400 0.083 0.000 2.175 31 D HA 0.484 5.148 4.640 0.040 0.000 0.248 31 D C -0.728 175.532 176.300 -0.068 0.000 1.047 31 D CA 0.018 54.023 54.000 0.009 0.000 0.883 31 D CB 1.748 42.633 40.800 0.142 0.000 1.180 31 D HN 0.517 nan 8.370 nan 0.000 0.438 32 T N 2.036 116.382 114.554 -0.348 0.000 2.786 32 T HA 0.456 4.830 4.350 0.040 0.000 0.283 32 T C -0.461 173.886 174.700 -0.590 0.000 0.992 32 T CA -0.481 61.444 62.100 -0.292 0.000 0.954 32 T CB 0.393 69.142 68.868 -0.198 0.000 0.934 32 T HN 0.113 nan 8.240 nan 0.000 0.440 33 F N 1.809 121.733 119.950 -0.044 0.000 2.561 33 F HA 0.605 5.147 4.527 0.025 0.000 0.321 33 F C -0.155 175.617 175.800 -0.048 0.000 1.065 33 F CA -1.257 56.718 58.000 -0.041 0.000 0.934 33 F CB 1.552 40.570 39.000 0.030 0.000 1.215 33 F HN 0.181 nan 8.300 nan 0.000 0.471 34 L N 3.034 124.325 121.223 0.115 0.000 2.313 34 L HA 0.555 4.919 4.340 0.040 0.000 0.283 34 L C -1.365 175.540 176.870 0.058 0.000 1.013 34 L CA -0.486 54.342 54.840 -0.020 0.000 0.816 34 L CB 1.373 43.307 42.059 -0.207 0.000 1.236 34 L HN 0.793 nan 8.230 nan 0.000 0.419 35 C N 5.441 124.796 119.300 0.091 0.000 2.455 35 C HA 0.449 4.933 4.460 0.040 0.000 0.320 35 C C 0.779 175.883 174.990 0.191 0.000 1.226 35 C CA -0.482 58.612 59.018 0.127 0.000 1.569 35 C CB 0.464 28.280 27.740 0.125 0.000 2.200 35 C HN 1.004 nan 8.230 nan 0.000 0.491 36 N N 2.727 121.509 118.700 0.138 0.000 2.690 36 N HA -0.158 4.606 4.740 0.040 0.000 0.249 36 N C 0.303 175.875 175.510 0.103 0.000 1.125 36 N CA 1.751 54.887 53.050 0.145 0.000 0.794 36 N CB -0.850 37.782 38.487 0.241 0.000 1.152 36 N HN 0.941 nan 8.380 nan 0.000 0.571 37 E N -2.089 118.145 120.200 0.057 0.000 2.791 37 E HA -0.273 4.101 4.350 0.040 0.000 0.271 37 E C 0.505 177.143 176.600 0.064 0.000 1.044 37 E CA 1.478 57.897 56.400 0.032 0.000 0.814 37 E CB -1.443 28.300 29.700 0.071 0.000 1.400 37 E HN 0.810 nan 8.360 nan 0.000 0.423 38 Q N -1.876 117.909 119.800 -0.024 0.000 2.286 38 Q HA 0.111 4.475 4.340 0.040 0.000 0.243 38 Q C -0.139 175.679 176.000 -0.304 0.000 0.752 38 Q CA 0.196 55.877 55.803 -0.202 0.000 0.950 38 Q CB 0.772 29.161 28.738 -0.582 0.000 1.253 38 Q HN 0.217 nan 8.270 nan 0.000 0.492 39 Y N 1.239 121.590 120.300 0.085 0.000 2.334 39 Y HA 0.412 4.985 4.550 0.038 0.000 0.336 39 Y C -0.223 175.719 175.900 0.070 0.000 0.960 39 Y CA -1.012 57.148 58.100 0.101 0.000 1.164 39 Y CB 1.615 40.131 38.460 0.093 0.000 1.155 39 Y HN -0.228 nan 8.280 nan 0.000 0.478 40 V N 5.623 125.672 119.914 0.224 0.000 2.372 40 V HA 0.141 4.285 4.120 0.040 0.000 0.261 40 V C -0.061 176.183 176.094 0.251 0.000 1.055 40 V CA -0.620 61.780 62.300 0.166 0.000 0.930 40 V CB 0.496 32.422 31.823 0.171 0.000 1.031 40 V HN 0.520 nan 8.190 nan 0.000 0.479 41 V N 7.112 127.172 119.914 0.244 0.000 2.432 41 V HA 0.323 4.468 4.120 0.040 0.000 0.271 41 V C 0.376 176.648 176.094 0.297 0.000 1.046 41 V CA -0.636 61.841 62.300 0.295 0.000 0.945 41 V CB 1.031 33.016 31.823 0.270 0.000 0.992 41 V HN 0.733 nan 8.190 nan 0.000 0.471 42 K N 4.107 124.683 120.400 0.293 0.000 2.206 42 K HA 0.692 5.036 4.320 0.040 0.000 0.264 42 K C -1.302 175.451 176.600 0.256 0.000 0.967 42 K CA -0.663 55.776 56.287 0.253 0.000 0.844 42 K CB 2.411 35.070 32.500 0.264 0.000 1.099 42 K HN 0.425 nan 8.250 nan 0.000 0.441 43 V N 4.426 124.490 119.914 0.249 0.000 2.380 43 V HA 0.221 4.365 4.120 0.040 0.000 0.286 43 V C -2.405 173.795 176.094 0.177 0.000 1.015 43 V CA -2.225 60.220 62.300 0.242 0.000 0.834 43 V CB 1.327 33.311 31.823 0.268 0.000 1.009 43 V HN 0.619 nan 8.190 nan 0.000 0.428 44 P HA 0.251 nan 4.420 nan 0.000 0.269 44 P C 0.279 177.637 177.300 0.097 0.000 1.215 44 P CA -0.024 63.139 63.100 0.105 0.000 0.780 44 P CB 1.204 32.954 31.700 0.083 0.000 0.898 45 K N 0.973 121.419 120.400 0.077 0.000 2.225 45 K HA 0.133 4.477 4.320 0.040 0.000 0.204 45 K C 1.041 177.670 176.600 0.049 0.000 1.047 45 K CA 0.419 56.745 56.287 0.065 0.000 0.970 45 K CB 0.068 32.603 32.500 0.058 0.000 0.939 45 K HN 0.311 nan 8.250 nan 0.000 0.472 46 R N 0.982 121.506 120.500 0.040 0.000 2.584 46 R HA 0.089 4.453 4.340 0.040 0.000 0.253 46 R C 0.698 177.017 176.300 0.032 0.000 1.251 46 R CA -0.284 55.833 56.100 0.030 0.000 1.129 46 R CB 0.267 30.580 30.300 0.022 0.000 1.239 46 R HN 0.098 nan 8.270 nan 0.000 0.595 47 D N -0.238 120.177 120.400 0.025 0.000 2.240 47 D HA -0.080 4.584 4.640 0.040 0.000 0.206 47 D C 1.798 178.111 176.300 0.021 0.000 0.963 47 D CA 1.332 55.346 54.000 0.024 0.000 0.863 47 D CB 0.070 40.882 40.800 0.019 0.000 0.973 47 D HN 0.458 nan 8.370 nan 0.000 0.501 48 S N 0.316 116.027 115.700 0.020 0.000 2.406 48 S HA -0.070 4.425 4.470 0.040 0.000 0.228 48 S C 2.095 176.706 174.600 0.017 0.000 1.020 48 S CA 0.530 58.740 58.200 0.016 0.000 0.965 48 S CB -0.407 62.804 63.200 0.018 0.000 0.798 48 S HN 0.023 nan 8.310 nan 0.000 0.488 49 V N 1.608 121.538 119.914 0.025 0.000 3.041 49 V HA 0.076 4.221 4.120 0.040 0.000 0.260 49 V C 2.753 178.870 176.094 0.040 0.000 1.105 49 V CA 1.136 63.457 62.300 0.035 0.000 1.125 49 V CB -0.820 31.029 31.823 0.044 0.000 0.730 49 V HN 0.423 nan 8.190 nan 0.000 0.479 50 R N 0.021 120.540 120.500 0.032 0.000 2.062 50 R HA -0.024 4.340 4.340 0.040 0.000 0.229 50 R C 2.239 178.544 176.300 0.009 0.000 1.128 50 R CA 1.556 57.670 56.100 0.023 0.000 0.960 50 R CB -0.302 30.012 30.300 0.024 0.000 0.855 50 R HN 0.423 nan 8.270 nan 0.000 0.432 51 I N 0.057 120.631 120.570 0.007 0.000 2.072 51 I HA -0.338 3.856 4.170 0.040 0.000 0.235 51 I C 2.656 178.773 176.117 -0.000 0.000 1.058 51 I CA 1.570 62.868 61.300 -0.003 0.000 1.320 51 I CB -0.712 37.284 38.000 -0.007 0.000 1.047 51 I HN 0.199 nan 8.210 nan 0.000 0.397 52 S N 0.216 115.917 115.700 0.000 0.000 2.389 52 S HA -0.367 4.127 4.470 0.040 0.000 0.231 52 S C 2.092 176.718 174.600 0.042 0.000 1.052 52 S CA 2.362 60.560 58.200 -0.003 0.000 1.053 52 S CB -0.465 62.733 63.200 -0.004 0.000 0.886 52 S HN 0.526 nan 8.310 nan 0.000 0.456 53 Q N 0.153 119.994 119.800 0.067 0.000 2.245 53 Q HA 0.017 4.381 4.340 0.040 0.000 0.201 53 Q C 2.233 178.313 176.000 0.133 0.000 0.955 53 Q CA 0.952 56.836 55.803 0.136 0.000 0.870 53 Q CB -0.121 28.687 28.738 0.117 0.000 0.945 53 Q HN 0.657 nan 8.270 nan 0.000 0.461 54 K N 0.368 120.792 120.400 0.041 0.000 2.020 54 K HA -0.222 4.122 4.320 0.040 0.000 0.212 54 K C 2.065 178.695 176.600 0.051 0.000 1.050 54 K CA 1.668 57.963 56.287 0.013 0.000 0.929 54 K CB 0.022 32.510 32.500 -0.020 0.000 0.714 54 K HN 0.134 nan 8.250 nan 0.000 0.443 55 R N 0.429 120.958 120.500 0.048 0.000 2.083 55 R HA -0.180 4.184 4.340 0.040 0.000 0.237 55 R C 2.432 178.811 176.300 0.131 0.000 1.137 55 R CA 1.827 57.976 56.100 0.081 0.000 0.951 55 R CB -0.320 30.021 30.300 0.068 0.000 0.851 55 R HN 0.432 nan 8.270 nan 0.000 0.434 56 E N 0.080 120.366 120.200 0.143 0.000 2.070 56 E HA -0.231 4.143 4.350 0.040 0.000 0.197 56 E C 1.477 177.742 176.600 -0.559 0.000 1.004 56 E CA 1.485 57.845 56.400 -0.067 0.000 0.805 56 E CB -0.053 29.680 29.700 0.056 0.000 0.744 56 E HN 0.243 nan 8.360 nan 0.000 0.451 57 F N 0.953 120.699 119.950 -0.341 0.000 2.456 57 F HA 0.041 4.591 4.527 0.039 0.000 0.298 57 F C 2.151 177.852 175.800 -0.164 0.000 1.104 57 F CA 0.820 58.675 58.000 -0.240 0.000 1.435 57 F CB 0.090 39.071 39.000 -0.033 0.000 1.078 57 F HN 0.050 nan 8.300 nan 0.000 0.546 58 E N -0.135 120.051 120.200 -0.022 0.000 2.106 58 E HA -0.201 4.173 4.350 0.040 0.000 0.192 58 E C 2.101 178.613 176.600 -0.146 0.000 0.984 58 E CA 0.912 57.277 56.400 -0.058 0.000 0.806 58 E CB -0.308 29.347 29.700 -0.074 0.000 0.750 58 E HN 0.261 nan 8.360 nan 0.000 0.458 59 L N 0.483 121.510 121.223 -0.328 0.000 2.046 59 L HA -0.208 4.156 4.340 0.040 0.000 0.208 59 L C 1.955 178.678 176.870 -0.245 0.000 1.077 59 L CA 1.736 56.301 54.840 -0.457 0.000 0.747 59 L CB -0.596 40.891 42.059 -0.953 0.000 0.896 59 L HN 0.179 nan 8.230 nan 0.000 0.432 60 Y N -0.865 119.275 120.300 -0.268 0.000 2.165 60 Y HA -0.244 4.328 4.550 0.037 0.000 0.286 60 Y C 2.668 178.481 175.900 -0.146 0.000 1.155 60 Y CA 0.491 58.421 58.100 -0.283 0.000 1.164 60 Y CB -0.299 37.934 38.460 -0.379 0.000 0.978 60 Y HN 0.135 nan 8.280 nan 0.000 0.513 61 R N 0.141 120.684 120.500 0.071 0.000 2.097 61 R HA -0.224 4.140 4.340 0.040 0.000 0.236 61 R C 2.194 178.532 176.300 0.064 0.000 1.135 61 R CA 1.792 57.931 56.100 0.064 0.000 0.934 61 R CB -1.569 28.769 30.300 0.064 0.000 0.846 61 R HN 0.410 nan 8.270 nan 0.000 0.431 62 F N 1.356 121.272 119.950 -0.057 0.000 2.161 62 F HA -0.186 4.365 4.527 0.039 0.000 0.300 62 F C 1.866 177.649 175.800 -0.029 0.000 1.089 62 F CA 1.148 59.133 58.000 -0.026 0.000 1.282 62 F CB -0.154 38.847 39.000 0.001 0.000 1.010 62 F HN -0.091 nan 8.300 nan 0.000 0.485 63 L N 1.314 122.465 121.223 -0.120 0.000 2.362 63 L HA -0.145 4.219 4.340 0.040 0.000 0.219 63 L C 2.412 179.150 176.870 -0.219 0.000 1.134 63 L CA 1.640 56.344 54.840 -0.225 0.000 0.807 63 L CB -1.541 40.439 42.059 -0.132 0.000 0.927 63 L HN 0.486 nan 8.230 nan 0.000 0.447 64 E N -1.694 118.408 120.200 -0.164 0.000 2.515 64 E HA -0.187 4.187 4.350 0.040 0.000 0.201 64 E C 0.645 177.159 176.600 -0.144 0.000 1.071 64 E CA 0.847 57.173 56.400 -0.124 0.000 0.880 64 E CB -0.348 29.310 29.700 -0.069 0.000 0.828 64 E HN 0.476 nan 8.360 nan 0.000 0.540 65 N N -0.834 117.732 118.700 -0.223 0.000 2.328 65 N HA 0.172 4.936 4.740 0.040 0.000 0.247 65 N C -0.368 175.000 175.510 -0.236 0.000 1.165 65 N CA -0.287 52.636 53.050 -0.211 0.000 0.873 65 N CB 0.733 39.086 38.487 -0.224 0.000 1.125 65 N HN 0.105 nan 8.380 nan 0.000 0.513 66 C N -0.013 119.156 119.300 -0.217 0.000 2.964 66 C HA 0.272 4.756 4.460 0.040 0.000 0.358 66 C C 0.189 175.105 174.990 -0.122 0.000 1.289 66 C CA -0.119 58.781 59.018 -0.196 0.000 1.856 66 C CB -0.462 27.142 27.740 -0.226 0.000 2.488 66 C HN 0.387 nan 8.230 nan 0.000 0.604 67 K N 0.544 120.885 120.400 -0.099 0.000 5.422 67 K HA -0.113 4.232 4.320 0.040 0.000 0.441 67 K C -1.207 175.361 176.600 -0.055 0.000 1.132 67 K CA 0.509 56.753 56.287 -0.073 0.000 1.304 67 K CB -1.568 30.891 32.500 -0.068 0.000 1.710 67 K HN 0.469 nan 8.250 nan 0.000 0.405 68 L N 0.617 121.820 121.223 -0.033 0.000 2.334 68 L HA 0.386 4.750 4.340 0.040 0.000 0.273 68 L C 1.208 178.076 176.870 -0.002 0.000 1.013 68 L CA -0.766 54.086 54.840 0.019 0.000 0.816 68 L CB 1.945 44.064 42.059 0.100 0.000 1.278 68 L HN 0.311 nan 8.230 nan 0.000 0.431 69 S N 0.340 116.045 115.700 0.008 0.000 2.603 69 S HA 0.099 4.593 4.470 0.040 0.000 0.229 69 S C -0.613 173.653 174.600 -0.557 0.000 0.972 69 S CA 0.544 58.603 58.200 -0.234 0.000 0.935 69 S CB -0.376 62.662 63.200 -0.271 0.000 0.769 69 S HN 0.342 nan 8.310 nan 0.000 0.536 70 Y N 0.388 120.705 120.300 0.028 0.000 2.562 70 Y HA 0.361 4.935 4.550 0.040 0.000 0.345 70 Y C -0.075 175.763 175.900 -0.103 0.000 1.045 70 Y CA -1.449 56.626 58.100 -0.041 0.000 1.028 70 Y CB 0.871 39.368 38.460 0.063 0.000 1.297 70 Y HN -0.155 nan 8.280 nan 0.000 0.463 71 Q N 2.923 122.630 119.800 -0.154 0.000 2.330 71 Q HA 0.302 4.667 4.340 0.040 0.000 0.279 71 Q C -0.659 175.303 176.000 -0.064 0.000 1.024 71 Q CA 0.127 55.804 55.803 -0.211 0.000 0.900 71 Q CB 0.951 29.423 28.738 -0.443 0.000 1.221 71 Q HN 0.637 nan 8.270 nan 0.000 0.396 72 I N -1.001 119.531 120.570 -0.062 0.000 2.892 72 I HA 0.553 4.747 4.170 0.040 0.000 0.306 72 I C -2.652 173.332 176.117 -0.222 0.000 1.078 72 I CA -3.156 58.105 61.300 -0.065 0.000 1.032 72 I CB 1.061 39.035 38.000 -0.044 0.000 1.229 72 I HN 0.245 nan 8.210 nan 0.000 0.435 73 P HA 0.276 nan 4.420 nan 0.000 0.264 73 P C -0.944 176.076 177.300 -0.467 0.000 1.183 73 P CA 0.047 62.803 63.100 -0.572 0.000 0.763 73 P CB 0.374 31.312 31.700 -1.270 0.000 0.807 74 A N 3.136 125.817 122.820 -0.232 0.000 2.324 74 A HA 0.509 4.853 4.320 0.040 0.000 0.330 74 A C -0.529 177.057 177.584 0.002 0.000 1.165 74 A CA -0.641 51.335 52.037 -0.101 0.000 0.813 74 A CB 0.882 19.859 19.000 -0.039 0.000 1.197 74 A HN 0.348 nan 8.150 nan 0.000 0.484 75 V N 3.269 123.229 119.914 0.077 0.000 2.406 75 V HA 0.213 4.358 4.120 0.040 0.000 0.272 75 V C 1.165 177.390 176.094 0.218 0.000 1.043 75 V CA 0.368 62.800 62.300 0.220 0.000 0.915 75 V CB 1.175 33.150 31.823 0.253 0.000 0.988 75 V HN 0.947 nan 8.190 nan 0.000 0.466 76 V N 5.749 125.833 119.914 0.284 0.000 3.263 76 V HA 0.397 4.542 4.120 0.040 0.000 0.248 76 V C -0.085 176.169 176.094 0.267 0.000 1.145 76 V CA 0.770 63.226 62.300 0.259 0.000 1.107 76 V CB 0.162 32.176 31.823 0.318 0.000 0.797 76 V HN 0.795 nan 8.190 nan 0.000 0.467 77 Y N 0.359 120.715 120.300 0.093 0.000 2.573 77 Y HA 0.597 5.170 4.550 0.037 0.000 0.328 77 Y C -1.212 174.612 175.900 -0.126 0.000 1.170 77 Y CA -0.939 57.140 58.100 -0.034 0.000 1.078 77 Y CB 1.392 39.796 38.460 -0.094 0.000 1.341 77 Y HN 0.262 nan 8.280 nan 0.000 0.459 78 Q N 3.495 122.683 119.800 -1.020 0.000 2.356 78 Q HA 0.798 5.162 4.340 0.040 0.000 0.270 78 Q C -1.421 173.951 176.000 -1.047 0.000 1.058 78 Q CA -0.883 54.437 55.803 -0.804 0.000 0.802 78 Q CB 2.509 31.002 28.738 -0.410 0.000 1.303 78 Q HN 0.750 nan 8.270 nan 0.000 0.444 79 S N -0.072 115.237 115.700 -0.652 0.000 2.615 79 S HA 0.241 4.735 4.470 0.040 0.000 0.268 79 S C -0.368 174.093 174.600 -0.230 0.000 1.146 79 S CA -0.782 57.173 58.200 -0.409 0.000 0.818 79 S CB 0.943 63.934 63.200 -0.347 0.000 1.111 79 S HN 0.504 nan 8.310 nan 0.000 0.465 80 D N 0.796 121.133 120.400 -0.105 0.000 2.104 80 D HA -0.057 4.607 4.640 0.040 0.000 0.194 80 D C 1.763 178.081 176.300 0.030 0.000 0.994 80 D CA 1.205 55.185 54.000 -0.033 0.000 0.830 80 D CB -0.080 40.721 40.800 0.002 0.000 0.959 80 D HN 0.404 nan 8.370 nan 0.000 0.452 81 R N -0.173 120.398 120.500 0.118 0.000 2.153 81 R HA 0.066 4.430 4.340 0.040 0.000 0.218 81 R C 0.640 177.173 176.300 0.387 0.000 1.072 81 R CA 0.244 56.495 56.100 0.250 0.000 0.990 81 R CB -0.059 30.442 30.300 0.336 0.000 0.889 81 R HN 0.327 nan 8.270 nan 0.000 0.452 82 F N -2.146 117.839 119.950 0.058 0.000 2.725 82 F HA 0.498 5.049 4.527 0.041 0.000 0.309 82 F C -1.551 174.253 175.800 0.006 0.000 1.132 82 F CA -1.367 56.661 58.000 0.047 0.000 0.957 82 F CB 1.108 40.161 39.000 0.089 0.000 1.286 82 F HN -0.330 nan 8.300 nan 0.000 0.440 83 N N 2.439 121.099 118.700 -0.066 0.000 2.229 83 N HA 0.681 5.445 4.740 0.040 0.000 0.298 83 N C -1.654 173.852 175.510 -0.007 0.000 1.114 83 N CA -0.544 52.284 53.050 -0.370 0.000 0.776 83 N CB 3.104 40.847 38.487 -1.241 0.000 1.501 83 N HN 0.675 nan 8.380 nan 0.000 0.474 84 I N 1.793 122.454 120.570 0.153 0.000 2.465 84 I HA 0.458 4.652 4.170 0.040 0.000 0.291 84 I C 0.013 176.426 176.117 0.493 0.000 1.014 84 I CA -0.761 60.752 61.300 0.356 0.000 1.093 84 I CB 1.634 39.826 38.000 0.321 0.000 1.267 84 I HN 0.379 nan 8.210 nan 0.000 0.431 85 M N 3.031 122.908 119.600 0.462 0.000 2.690 85 M HA 0.636 5.140 4.480 0.040 0.000 0.302 85 M C -1.052 175.405 176.300 0.263 0.000 1.234 85 M CA -1.038 54.463 55.300 0.335 0.000 0.853 85 M CB 1.774 34.496 32.600 0.203 0.000 1.748 85 M HN 0.217 nan 8.290 nan 0.000 0.469 86 K N 1.006 121.500 120.400 0.157 0.000 2.326 86 K HA 0.184 4.528 4.320 0.040 0.000 0.275 86 K C -1.172 175.505 176.600 0.129 0.000 1.018 86 K CA -0.349 55.992 56.287 0.089 0.000 0.962 86 K CB 0.483 32.997 32.500 0.023 0.000 0.953 86 K HN 0.529 nan 8.250 nan 0.000 0.475 87 Y N 3.720 123.990 120.300 -0.049 0.000 2.569 87 Y HA 0.067 4.643 4.550 0.043 0.000 0.332 87 Y C -0.259 175.640 175.900 -0.002 0.000 1.120 87 Y CA -0.561 57.529 58.100 -0.018 0.000 1.416 87 Y CB 0.056 38.495 38.460 -0.035 0.000 1.210 87 Y HN 0.380 nan 8.280 nan 0.000 0.528 88 I N 7.804 128.341 120.570 -0.056 0.000 2.287 88 I HA 0.190 4.384 4.170 0.040 0.000 0.290 88 I C 0.032 175.886 176.117 -0.439 0.000 1.069 88 I CA -0.531 60.677 61.300 -0.154 0.000 1.237 88 I CB 0.491 38.490 38.000 -0.002 0.000 1.418 88 I HN 0.433 nan 8.210 nan 0.000 0.481 89 K N 5.208 125.256 120.400 -0.586 0.000 2.276 89 K HA 0.626 4.970 4.320 0.040 0.000 0.283 89 K C 0.185 176.590 176.600 -0.324 0.000 1.044 89 K CA -0.043 55.878 56.287 -0.610 0.000 0.944 89 K CB 1.048 33.228 32.500 -0.533 0.000 1.012 89 K HN 0.837 nan 8.250 nan 0.000 0.472 90 G N 2.312 110.980 108.800 -0.220 0.000 2.529 90 G HA2 0.247 4.231 3.960 0.040 0.000 0.238 90 G HA3 0.247 4.231 3.960 0.040 0.000 0.238 90 G C -1.502 173.373 174.900 -0.041 0.000 1.207 90 G CA -0.495 44.516 45.100 -0.148 0.000 0.928 90 G HN 0.625 nan 8.290 nan 0.000 0.495 91 E N -1.013 119.214 120.200 0.045 0.000 2.377 91 E HA 0.537 4.911 4.350 0.040 0.000 0.266 91 E C 0.002 176.731 176.600 0.215 0.000 1.111 91 E CA -0.537 55.919 56.400 0.094 0.000 0.889 91 E CB 1.250 30.984 29.700 0.056 0.000 1.644 91 E HN 1.018 nan 8.360 nan 0.000 0.464 92 R N -0.400 120.194 120.500 0.156 0.000 3.868 92 R HA -0.207 4.157 4.340 0.040 0.000 0.476 92 R C -0.462 175.918 176.300 0.133 0.000 0.241 92 R CA 1.128 57.299 56.100 0.118 0.000 1.496 92 R CB -1.373 28.955 30.300 0.046 0.000 1.052 92 R HN 0.877 nan 8.270 nan 0.000 0.541 93 I N -0.369 120.169 120.570 -0.053 0.000 7.874 93 I HA -0.294 3.900 4.170 0.040 0.000 0.126 93 I C 0.682 176.845 176.117 0.077 0.000 1.833 93 I CA 1.125 62.323 61.300 -0.170 0.000 2.070 93 I CB -1.970 35.617 38.000 -0.688 0.000 3.702 93 I HN 0.747 nan 8.210 nan 0.000 0.179 94 T N 1.429 116.035 114.554 0.086 0.000 2.849 94 T HA 0.334 4.708 4.350 0.040 0.000 0.276 94 T C 0.810 175.671 174.700 0.268 0.000 0.971 94 T CA -0.066 62.139 62.100 0.175 0.000 0.949 94 T CB 1.411 70.362 68.868 0.138 0.000 1.093 94 T HN 0.452 nan 8.240 nan 0.000 0.545 95 Y N 1.052 121.460 120.300 0.179 0.000 2.193 95 Y HA -0.176 4.398 4.550 0.040 0.000 0.285 95 Y C 2.263 178.306 175.900 0.238 0.000 1.166 95 Y CA 2.093 60.337 58.100 0.240 0.000 1.181 95 Y CB -0.316 38.247 38.460 0.172 0.000 0.976 95 Y HN 0.740 nan 8.280 nan 0.000 0.520 96 E N -0.317 120.072 120.200 0.314 0.000 2.158 96 E HA -0.120 4.254 4.350 0.040 0.000 0.191 96 E C 2.135 178.771 176.600 0.060 0.000 0.982 96 E CA 1.173 57.705 56.400 0.219 0.000 0.823 96 E CB -0.117 29.698 29.700 0.191 0.000 0.766 96 E HN 0.612 nan 8.360 nan 0.000 0.468 97 Q N -0.804 118.996 119.800 0.001 0.000 2.083 97 Q HA -0.118 4.246 4.340 0.040 0.000 0.198 97 Q C 1.738 177.604 176.000 -0.223 0.000 0.969 97 Q CA 1.132 56.877 55.803 -0.097 0.000 0.838 97 Q CB -0.250 28.425 28.738 -0.104 0.000 0.900 97 Q HN 0.380 nan 8.270 nan 0.000 0.436 98 Y N 0.920 120.938 120.300 -0.471 0.000 2.069 98 Y HA -0.340 4.234 4.550 0.040 0.000 0.278 98 Y C 1.688 177.229 175.900 -0.597 0.000 1.175 98 Y CA 2.190 59.823 58.100 -0.778 0.000 1.134 98 Y CB -0.224 37.467 38.460 -1.282 0.000 0.965 98 Y HN 0.214 nan 8.280 nan 0.000 0.498 99 H N -0.523 118.308 119.070 -0.400 0.000 2.561 99 H HA -0.008 4.572 4.556 0.040 0.000 0.278 99 H C 1.719 176.872 175.328 -0.292 0.000 1.014 99 H CA 1.029 56.847 56.048 -0.383 0.000 1.211 99 H CB 0.028 29.647 29.762 -0.238 0.000 1.365 99 H HN 0.323 nan 8.280 nan 0.000 0.594 100 K N 0.031 120.319 120.400 -0.187 0.000 2.361 100 K HA 0.107 4.451 4.320 0.040 0.000 0.196 100 K C 0.074 176.553 176.600 -0.203 0.000 1.039 100 K CA -0.061 56.137 56.287 -0.148 0.000 1.001 100 K CB 0.460 32.896 32.500 -0.108 0.000 0.795 100 K HN 0.175 nan 8.250 nan 0.000 0.495 101 L N 1.620 122.647 121.223 -0.327 0.000 2.473 101 L HA 0.008 4.372 4.340 0.040 0.000 0.268 101 L C 0.766 177.475 176.870 -0.269 0.000 1.215 101 L CA -0.331 54.314 54.840 -0.325 0.000 0.823 101 L CB 0.603 42.383 42.059 -0.464 0.000 1.099 101 L HN 0.145 nan 8.230 nan 0.000 0.483 102 S N -0.194 115.390 115.700 -0.192 0.000 2.617 102 S HA 0.116 4.610 4.470 0.040 0.000 0.269 102 S C 0.698 175.218 174.600 -0.134 0.000 1.292 102 S CA -0.693 57.426 58.200 -0.135 0.000 1.010 102 S CB 1.713 64.859 63.200 -0.090 0.000 0.944 102 S HN 0.618 nan 8.310 nan 0.000 0.536 103 E N 1.486 121.636 120.200 -0.085 0.000 2.097 103 E HA -0.204 4.170 4.350 0.040 0.000 0.196 103 E C 1.934 178.529 176.600 -0.009 0.000 1.000 103 E CA 2.183 58.557 56.400 -0.044 0.000 0.804 103 E CB -0.314 29.378 29.700 -0.012 0.000 0.740 103 E HN 0.874 nan 8.360 nan 0.000 0.454 104 K N 0.066 120.458 120.400 -0.014 0.000 2.057 104 K HA -0.083 4.261 4.320 0.040 0.000 0.206 104 K C 2.084 178.680 176.600 -0.006 0.000 1.050 104 K CA 1.535 57.825 56.287 0.005 0.000 0.935 104 K CB -0.309 32.188 32.500 -0.004 0.000 0.715 104 K HN 0.039 nan 8.250 nan 0.000 0.439 105 E N 1.330 121.502 120.200 -0.046 0.000 2.118 105 E HA -0.215 4.159 4.350 0.040 0.000 0.195 105 E C 2.002 178.572 176.600 -0.050 0.000 0.992 105 E CA 1.729 58.090 56.400 -0.064 0.000 0.804 105 E CB -0.049 29.581 29.700 -0.117 0.000 0.741 105 E HN 0.523 nan 8.360 nan 0.000 0.458 106 K N 0.553 120.908 120.400 -0.075 0.000 2.305 106 K HA -0.107 4.237 4.320 0.040 0.000 0.199 106 K C 0.928 177.684 176.600 0.259 0.000 1.047 106 K CA 1.206 57.499 56.287 0.010 0.000 0.976 106 K CB 0.268 32.590 32.500 -0.296 0.000 0.765 106 K HN -0.061 nan 8.250 nan 0.000 0.474 107 D N 1.692 122.203 120.400 0.184 0.000 2.149 107 D HA -0.048 4.616 4.640 0.040 0.000 0.201 107 D C 1.895 178.264 176.300 0.116 0.000 0.972 107 D CA 1.394 55.546 54.000 0.253 0.000 0.835 107 D CB 0.019 40.973 40.800 0.256 0.000 0.966 107 D HN 0.405 nan 8.370 nan 0.000 0.476 108 A N 0.503 123.369 122.820 0.078 0.000 1.968 108 A HA -0.041 4.303 4.320 0.040 0.000 0.217 108 A C 2.339 180.038 177.584 0.191 0.000 1.169 108 A CA 0.509 52.582 52.037 0.060 0.000 0.638 108 A CB -0.605 18.417 19.000 0.037 0.000 0.812 108 A HN 0.177 nan 8.150 nan 0.000 0.446 109 L N -0.693 120.678 121.223 0.248 0.000 2.042 109 L HA -0.247 4.117 4.340 0.040 0.000 0.210 109 L C 3.102 180.268 176.870 0.493 0.000 1.076 109 L CA 1.230 56.298 54.840 0.380 0.000 0.749 109 L CB -0.508 41.749 42.059 0.329 0.000 0.893 109 L HN 0.466 nan 8.230 nan 0.000 0.432 110 A N -0.818 122.260 122.820 0.430 0.000 1.933 110 A HA -0.286 4.059 4.320 0.040 0.000 0.218 110 A C 2.144 179.757 177.584 0.047 0.000 1.175 110 A CA 1.632 53.734 52.037 0.108 0.000 0.628 110 A CB -0.815 18.209 19.000 0.040 0.000 0.814 110 A HN 0.543 nan 8.150 nan 0.000 0.444 111 Y N 1.018 121.107 120.300 -0.351 0.000 2.133 111 Y HA -0.205 4.369 4.550 0.040 0.000 0.287 111 Y C 1.895 177.774 175.900 -0.035 0.000 1.134 111 Y CA 1.864 59.676 58.100 -0.480 0.000 1.133 111 Y CB -0.294 37.725 38.460 -0.734 0.000 0.987 111 Y HN 0.308 nan 8.280 nan 0.000 0.502 112 D N 0.631 121.101 120.400 0.117 0.000 2.154 112 D HA -0.242 4.422 4.640 0.040 0.000 0.190 112 D C 1.956 178.187 176.300 -0.114 0.000 1.003 112 D CA 2.244 56.285 54.000 0.070 0.000 0.849 112 D CB -0.305 40.626 40.800 0.219 0.000 0.942 112 D HN 0.639 nan 8.370 nan 0.000 0.446 113 E N 0.170 120.424 120.200 0.091 0.000 2.072 113 E HA -0.030 4.344 4.350 0.040 0.000 0.190 113 E C 2.150 178.880 176.600 0.215 0.000 0.982 113 E CA 0.778 57.325 56.400 0.244 0.000 0.803 113 E CB -0.053 29.914 29.700 0.444 0.000 0.755 113 E HN 0.210 nan 8.360 nan 0.000 0.453 114 A N 1.152 124.067 122.820 0.159 0.000 1.902 114 A HA -0.176 4.168 4.320 0.040 0.000 0.217 114 A C 2.376 180.015 177.584 0.092 0.000 1.181 114 A CA 1.868 54.035 52.037 0.217 0.000 0.623 114 A CB -0.862 18.300 19.000 0.270 0.000 0.818 114 A HN 0.164 nan 8.150 nan 0.000 0.443 115 T N -0.783 113.717 114.554 -0.091 0.000 2.708 115 T HA -0.133 4.241 4.350 0.040 0.000 0.266 115 T C 1.623 176.331 174.700 0.014 0.000 1.037 115 T CA 1.522 63.557 62.100 -0.107 0.000 1.146 115 T CB -0.431 68.310 68.868 -0.212 0.000 0.865 115 T HN 0.495 nan 8.240 nan 0.000 0.435 116 F N 1.732 121.609 119.950 -0.122 0.000 2.126 116 F HA -0.064 4.487 4.527 0.041 0.000 0.299 116 F C 1.904 177.595 175.800 -0.181 0.000 1.096 116 F CA 1.158 59.089 58.000 -0.115 0.000 1.255 116 F CB -0.430 38.437 39.000 -0.221 0.000 0.997 116 F HN 0.055 nan 8.300 nan 0.000 0.479 117 L N -0.083 120.979 121.223 -0.269 0.000 2.093 117 L HA -0.199 4.165 4.340 0.040 0.000 0.208 117 L C 2.507 179.082 176.870 -0.491 0.000 1.085 117 L CA 1.422 55.902 54.840 -0.599 0.000 0.755 117 L CB -0.683 41.038 42.059 -0.563 0.000 0.904 117 L HN 0.097 nan 8.230 nan 0.000 0.435 118 K N 0.131 120.430 120.400 -0.168 0.000 2.026 118 K HA -0.189 4.155 4.320 0.040 0.000 0.208 118 K C 1.971 178.460 176.600 -0.185 0.000 1.048 118 K CA 1.509 57.682 56.287 -0.189 0.000 0.929 118 K CB -0.052 32.314 32.500 -0.223 0.000 0.713 118 K HN 0.383 nan 8.250 nan 0.000 0.439 119 E N 0.802 120.877 120.200 -0.209 0.000 2.038 119 E HA -0.234 4.140 4.350 0.040 0.000 0.195 119 E C 2.064 178.526 176.600 -0.230 0.000 1.000 119 E CA 1.130 57.416 56.400 -0.189 0.000 0.803 119 E CB -0.205 29.399 29.700 -0.159 0.000 0.750 119 E HN 0.107 nan 8.360 nan 0.000 0.448 120 L N 0.994 121.956 121.223 -0.435 0.000 2.042 120 L HA -0.188 4.176 4.340 0.040 0.000 0.210 120 L C 1.921 178.775 176.870 -0.028 0.000 1.076 120 L CA 1.962 56.607 54.840 -0.326 0.000 0.749 120 L CB -0.439 41.288 42.059 -0.553 0.000 0.893 120 L HN 0.185 nan 8.230 nan 0.000 0.432 121 H N -2.210 116.794 119.070 -0.110 0.000 2.555 121 H HA 0.064 4.644 4.556 0.040 0.000 0.269 121 H C 1.754 177.061 175.328 -0.036 0.000 0.988 121 H CA 0.471 56.499 56.048 -0.033 0.000 1.178 121 H CB 0.250 30.039 29.762 0.044 0.000 1.373 121 H HN 0.332 nan 8.280 nan 0.000 0.588 122 S N 0.383 116.107 115.700 0.040 0.000 2.524 122 S HA 0.103 4.597 4.470 0.040 0.000 0.216 122 S C 0.777 175.370 174.600 -0.012 0.000 0.987 122 S CA -0.155 58.044 58.200 -0.002 0.000 0.909 122 S CB 0.313 63.490 63.200 -0.038 0.000 0.781 122 S HN 0.183 nan 8.310 nan 0.000 0.521 123 I N 3.772 124.337 120.570 -0.008 0.000 2.668 123 I HA -0.042 4.152 4.170 0.040 0.000 0.285 123 I C 0.492 176.603 176.117 -0.011 0.000 1.168 123 I CA 0.086 61.383 61.300 -0.006 0.000 1.424 123 I CB 0.366 38.380 38.000 0.023 0.000 1.377 123 I HN 0.299 nan 8.210 nan 0.000 0.560 124 E N 6.740 126.931 120.200 -0.015 0.000 2.259 124 E HA 0.378 4.752 4.350 0.040 0.000 0.281 124 E C -0.786 175.764 176.600 -0.083 0.000 1.037 124 E CA -0.739 55.637 56.400 -0.041 0.000 0.854 124 E CB 1.469 31.153 29.700 -0.028 0.000 1.051 124 E HN 0.304 nan 8.360 nan 0.000 0.409 125 I N 2.520 122.963 120.570 -0.212 0.000 2.428 125 I HA 0.042 4.236 4.170 0.040 0.000 0.296 125 I C -0.588 175.312 176.117 -0.361 0.000 0.985 125 I CA -0.666 60.324 61.300 -0.518 0.000 1.260 125 I CB 1.483 39.109 38.000 -0.623 0.000 1.389 125 I HN 0.462 nan 8.210 nan 0.000 0.484 126 D N 5.050 125.192 120.400 -0.431 0.000 2.767 126 D HA 0.127 4.791 4.640 0.040 0.000 0.241 126 D C 0.546 176.830 176.300 -0.027 0.000 1.187 126 D CA 0.027 53.956 54.000 -0.118 0.000 0.999 126 D CB -0.067 40.745 40.800 0.020 0.000 1.042 126 D HN 0.383 nan 8.370 nan 0.000 0.510 127 C N 0.635 119.901 119.300 -0.056 0.000 2.498 127 C HA -0.011 4.473 4.460 0.040 0.000 0.316 127 C C 2.049 177.065 174.990 0.044 0.000 1.454 127 C CA 0.566 59.603 59.018 0.032 0.000 1.577 127 C CB -1.895 25.848 27.740 0.005 0.000 1.559 127 C HN 0.492 nan 8.230 nan 0.000 0.605 128 S N -1.241 114.486 115.700 0.045 0.000 2.523 128 S HA 0.230 4.724 4.470 0.040 0.000 0.217 128 S C 0.390 175.021 174.600 0.051 0.000 0.996 128 S CA 0.102 58.325 58.200 0.039 0.000 0.921 128 S CB 0.245 63.461 63.200 0.027 0.000 0.829 128 S HN 0.279 nan 8.310 nan 0.000 0.495 129 V N 2.384 122.349 119.914 0.085 0.000 2.630 129 V HA 0.320 4.464 4.120 0.040 0.000 0.305 129 V C 1.346 177.466 176.094 0.044 0.000 1.046 129 V CA 0.060 62.402 62.300 0.070 0.000 0.934 129 V CB 1.837 33.714 31.823 0.090 0.000 1.003 129 V HN 0.546 nan 8.190 nan 0.000 0.451 130 S N 4.075 119.772 115.700 -0.004 0.000 2.380 130 S HA -0.244 4.250 4.470 0.040 0.000 0.229 130 S C 1.851 176.399 174.600 -0.088 0.000 1.043 130 S CA 1.636 59.816 58.200 -0.033 0.000 1.038 130 S CB -0.565 62.613 63.200 -0.038 0.000 0.872 130 S HN 0.646 nan 8.310 nan 0.000 0.456 131 L N -0.514 120.592 121.223 -0.194 0.000 2.081 131 L HA -0.129 4.235 4.340 0.040 0.000 0.212 131 L C 1.967 178.544 176.870 -0.489 0.000 1.080 131 L CA 1.945 56.534 54.840 -0.418 0.000 0.754 131 L CB -0.259 41.345 42.059 -0.758 0.000 0.893 131 L HN 0.357 nan 8.230 nan 0.000 0.433 132 F N -2.701 117.224 119.950 -0.042 0.000 2.653 132 F HA 0.024 4.576 4.527 0.041 0.000 0.288 132 F C 2.677 178.471 175.800 -0.010 0.000 1.121 132 F CA 0.574 58.565 58.000 -0.016 0.000 1.384 132 F CB -0.301 38.652 39.000 -0.078 0.000 1.115 132 F HN -0.064 nan 8.300 nan 0.000 0.599 133 S N 0.135 115.913 115.700 0.130 0.000 2.400 133 S HA -0.188 4.306 4.470 0.040 0.000 0.232 133 S C 1.525 176.147 174.600 0.037 0.000 1.025 133 S CA 1.988 60.230 58.200 0.070 0.000 0.993 133 S CB -0.340 62.885 63.200 0.041 0.000 0.808 133 S HN 0.288 nan 8.310 nan 0.000 0.478 134 D N 0.344 120.751 120.400 0.012 0.000 2.350 134 D HA 0.286 4.951 4.640 0.040 0.000 0.213 134 D C 1.761 178.048 176.300 -0.022 0.000 1.031 134 D CA 0.745 54.736 54.000 -0.014 0.000 0.861 134 D CB 0.119 40.897 40.800 -0.037 0.000 0.926 134 D HN 0.516 nan 8.370 nan 0.000 0.520 135 A N 0.628 123.456 122.820 0.012 0.000 2.030 135 A HA 0.077 4.422 4.320 0.040 0.000 0.215 135 A C 1.295 178.906 177.584 0.044 0.000 1.164 135 A CA -0.152 51.890 52.037 0.009 0.000 0.697 135 A CB -0.199 18.876 19.000 0.126 0.000 0.827 135 A HN 0.220 nan 8.150 nan 0.000 0.457 136 L N 2.125 123.393 121.223 0.075 0.000 2.600 136 L HA 0.229 4.594 4.340 0.040 0.000 0.278 136 L C -0.961 175.937 176.870 0.047 0.000 1.139 136 L CA -0.265 54.620 54.840 0.075 0.000 0.933 136 L CB 0.376 42.479 42.059 0.073 0.000 1.266 136 L HN 0.071 nan 8.230 nan 0.000 0.471 137 V N 4.636 124.578 119.914 0.046 0.000 2.439 137 V HA 0.159 4.303 4.120 0.040 0.000 0.282 137 V C 0.353 176.482 176.094 0.059 0.000 1.039 137 V CA -0.717 61.600 62.300 0.028 0.000 0.913 137 V CB 1.551 33.372 31.823 -0.004 0.000 0.983 137 V HN 0.719 nan 8.190 nan 0.000 0.460 138 N N 4.239 122.961 118.700 0.037 0.000 2.402 138 N HA 0.082 4.846 4.740 0.040 0.000 0.259 138 N C 1.016 176.556 175.510 0.051 0.000 1.167 138 N CA 0.261 53.340 53.050 0.048 0.000 0.949 138 N CB 0.494 38.987 38.487 0.010 0.000 1.212 138 N HN 0.659 nan 8.380 nan 0.000 0.493 139 K N 3.200 123.683 120.400 0.137 0.000 2.074 139 K HA -0.200 4.144 4.320 0.040 0.000 0.209 139 K C 1.225 177.923 176.600 0.163 0.000 1.048 139 K CA 1.358 57.727 56.287 0.137 0.000 0.926 139 K CB 0.154 32.902 32.500 0.413 0.000 0.713 139 K HN 0.493 nan 8.250 nan 0.000 0.444 140 K N 0.479 120.942 120.400 0.105 0.000 1.987 140 K HA -0.183 4.161 4.320 0.040 0.000 0.216 140 K C 1.814 178.451 176.600 0.061 0.000 1.051 140 K CA 1.956 58.200 56.287 -0.071 0.000 0.942 140 K CB -0.246 32.041 32.500 -0.356 0.000 0.722 140 K HN 0.207 nan 8.250 nan 0.000 0.444 141 D N 0.567 120.971 120.400 0.006 0.000 2.218 141 D HA -0.160 4.504 4.640 0.040 0.000 0.204 141 D C 1.842 178.158 176.300 0.027 0.000 0.976 141 D CA 1.179 55.187 54.000 0.013 0.000 0.853 141 D CB 0.004 40.799 40.800 -0.008 0.000 0.939 141 D HN 0.358 nan 8.370 nan 0.000 0.481 142 K N 0.032 120.430 120.400 -0.004 0.000 2.057 142 K HA -0.101 4.243 4.320 0.040 0.000 0.206 142 K C 2.094 178.716 176.600 0.037 0.000 1.050 142 K CA 0.880 57.145 56.287 -0.036 0.000 0.935 142 K CB -0.706 31.720 32.500 -0.124 0.000 0.715 142 K HN 0.069 nan 8.250 nan 0.000 0.439 143 F N 0.848 120.886 119.950 0.146 0.000 2.161 143 F HA -0.195 4.356 4.527 0.040 0.000 0.300 143 F C 2.025 177.877 175.800 0.086 0.000 1.089 143 F CA 0.296 58.446 58.000 0.250 0.000 1.282 143 F CB -0.105 39.100 39.000 0.341 0.000 1.010 143 F HN 0.012 nan 8.300 nan 0.000 0.485 144 L N 0.130 121.464 121.223 0.185 0.000 2.027 144 L HA -0.214 4.150 4.340 0.040 0.000 0.206 144 L C 2.460 179.298 176.870 -0.053 0.000 1.074 144 L CA 1.692 56.531 54.840 -0.003 0.000 0.745 144 L CB -1.291 40.771 42.059 0.006 0.000 0.898 144 L HN 0.134 nan 8.230 nan 0.000 0.433 145 Q N -0.220 119.580 119.800 -0.000 0.000 2.135 145 Q HA -0.220 4.144 4.340 0.040 0.000 0.204 145 Q C 1.719 177.713 176.000 -0.010 0.000 0.981 145 Q CA 2.037 57.835 55.803 -0.008 0.000 0.856 145 Q CB -0.314 28.432 28.738 0.012 0.000 0.902 145 Q HN 0.445 nan 8.270 nan 0.000 0.425 146 D N 0.145 120.572 120.400 0.044 0.000 2.087 146 D HA -0.179 4.486 4.640 0.040 0.000 0.192 146 D C 1.570 177.834 176.300 -0.059 0.000 0.993 146 D CA 1.743 55.798 54.000 0.092 0.000 0.828 146 D CB -0.339 40.673 40.800 0.354 0.000 0.968 146 D HN 0.433 nan 8.370 nan 0.000 0.448 147 K N 0.941 121.143 120.400 -0.331 0.000 2.034 147 K HA -0.251 4.093 4.320 0.040 0.000 0.214 147 K C 1.880 178.318 176.600 -0.270 0.000 1.051 147 K CA 1.652 57.584 56.287 -0.593 0.000 0.931 147 K CB -0.031 31.803 32.500 -1.109 0.000 0.715 147 K HN -0.015 nan 8.250 nan 0.000 0.446 148 K N 0.670 120.949 120.400 -0.202 0.000 2.097 148 K HA -0.099 4.245 4.320 0.040 0.000 0.206 148 K C 2.208 178.747 176.600 -0.103 0.000 1.049 148 K CA 1.296 57.506 56.287 -0.129 0.000 0.933 148 K CB -0.138 32.304 32.500 -0.096 0.000 0.717 148 K HN 0.229 nan 8.250 nan 0.000 0.442 149 L N 0.896 122.068 121.223 -0.086 0.000 2.027 149 L HA -0.174 4.190 4.340 0.040 0.000 0.206 149 L C 2.323 179.126 176.870 -0.112 0.000 1.074 149 L CA 0.928 55.721 54.840 -0.078 0.000 0.745 149 L CB -0.258 41.782 42.059 -0.031 0.000 0.898 149 L HN 0.213 nan 8.230 nan 0.000 0.433 150 L N 0.374 121.539 121.223 -0.097 0.000 2.013 150 L HA -0.265 4.099 4.340 0.040 0.000 0.212 150 L C 2.282 179.087 176.870 -0.108 0.000 1.073 150 L CA 1.934 56.716 54.840 -0.097 0.000 0.753 150 L CB -0.507 41.514 42.059 -0.062 0.000 0.890 150 L HN 0.171 nan 8.230 nan 0.000 0.432 151 I N -1.013 119.494 120.570 -0.104 0.000 2.179 151 I HA -0.309 3.885 4.170 0.040 0.000 0.242 151 I C 2.715 178.769 176.117 -0.104 0.000 1.088 151 I CA 1.584 62.830 61.300 -0.091 0.000 1.357 151 I CB -0.580 37.370 38.000 -0.084 0.000 1.051 151 I HN 0.440 nan 8.210 nan 0.000 0.409 152 S N 1.046 116.675 115.700 -0.119 0.000 2.383 152 S HA -0.173 4.322 4.470 0.040 0.000 0.229 152 S C 2.077 176.557 174.600 -0.200 0.000 1.030 152 S CA 1.319 59.440 58.200 -0.132 0.000 1.002 152 S CB -0.405 62.723 63.200 -0.120 0.000 0.829 152 S HN 0.346 nan 8.310 nan 0.000 0.467 153 I N 1.042 121.449 120.570 -0.272 0.000 2.226 153 I HA -0.157 4.037 4.170 0.040 0.000 0.245 153 I C 2.125 178.101 176.117 -0.236 0.000 1.100 153 I CA 1.193 62.245 61.300 -0.414 0.000 1.374 153 I CB -0.270 37.478 38.000 -0.420 0.000 1.057 153 I HN 0.320 nan 8.210 nan 0.000 0.413 154 L N 0.003 121.138 121.223 -0.146 0.000 2.291 154 L HA -0.129 4.235 4.340 0.040 0.000 0.214 154 L C 2.363 179.192 176.870 -0.068 0.000 1.120 154 L CA 0.919 55.707 54.840 -0.087 0.000 0.799 154 L CB -0.554 41.467 42.059 -0.063 0.000 0.925 154 L HN 0.272 nan 8.230 nan 0.000 0.446 155 E N 0.693 120.845 120.200 -0.079 0.000 2.007 155 E HA -0.231 4.143 4.350 0.040 0.000 0.194 155 E C 2.107 178.677 176.600 -0.049 0.000 0.999 155 E CA 1.179 57.545 56.400 -0.058 0.000 0.811 155 E CB -0.068 29.596 29.700 -0.059 0.000 0.762 155 E HN 0.362 nan 8.360 nan 0.000 0.450 156 K N 0.558 120.915 120.400 -0.071 0.000 2.160 156 K HA -0.151 4.193 4.320 0.040 0.000 0.206 156 K C 1.764 178.368 176.600 0.007 0.000 1.047 156 K CA 1.057 57.326 56.287 -0.030 0.000 0.930 156 K CB 0.094 32.570 32.500 -0.039 0.000 0.720 156 K HN 0.036 nan 8.250 nan 0.000 0.450 157 E N 0.402 120.597 120.200 -0.009 0.000 2.489 157 E HA -0.047 4.327 4.350 0.040 0.000 0.193 157 E C -0.079 176.524 176.600 0.005 0.000 1.057 157 E CA 0.251 56.662 56.400 0.019 0.000 0.866 157 E CB 0.422 30.137 29.700 0.024 0.000 0.916 157 E HN 0.178 nan 8.360 nan 0.000 0.500 158 Q N -0.874 118.922 119.800 -0.007 0.000 2.494 158 Q HA -0.214 4.150 4.340 0.040 0.000 0.266 158 Q C 1.066 177.060 176.000 -0.009 0.000 1.053 158 Q CA 0.611 56.410 55.803 -0.007 0.000 1.029 158 Q CB -2.455 26.283 28.738 0.000 0.000 1.423 158 Q HN 0.375 nan 8.270 nan 0.000 0.516 159 L N -1.099 120.115 121.223 -0.014 0.000 2.298 159 L HA 0.112 4.476 4.340 0.040 0.000 0.209 159 L C 1.096 177.955 176.870 -0.017 0.000 1.084 159 L CA -0.200 54.631 54.840 -0.015 0.000 0.816 159 L CB 0.088 42.137 42.059 -0.017 0.000 0.967 159 L HN 0.190 nan 8.230 nan 0.000 0.460 160 L N 0.337 121.546 121.223 -0.022 0.000 2.514 160 L HA 0.050 4.414 4.340 0.040 0.000 0.280 160 L C 0.069 176.930 176.870 -0.015 0.000 1.223 160 L CA 1.355 56.183 54.840 -0.020 0.000 0.864 160 L CB 0.514 42.557 42.059 -0.027 0.000 1.118 160 L HN -0.116 nan 8.230 nan 0.000 0.494 161 T N 2.834 117.381 114.554 -0.011 0.000 2.952 161 T HA 0.267 4.641 4.350 0.040 0.000 0.305 161 T C 0.396 175.093 174.700 -0.005 0.000 1.064 161 T CA -0.430 61.665 62.100 -0.009 0.000 1.008 161 T CB 1.119 69.979 68.868 -0.012 0.000 1.078 161 T HN 0.729 nan 8.240 nan 0.000 0.459 162 D N 1.713 122.110 120.400 -0.005 0.000 2.154 162 D HA -0.203 4.461 4.640 0.040 0.000 0.190 162 D C 1.934 178.237 176.300 0.006 0.000 1.003 162 D CA 1.500 55.499 54.000 -0.001 0.000 0.849 162 D CB 0.168 40.967 40.800 -0.002 0.000 0.942 162 D HN 0.655 nan 8.370 nan 0.000 0.446 163 E N 0.190 120.391 120.200 0.002 0.000 2.160 163 E HA -0.208 4.166 4.350 0.040 0.000 0.195 163 E C 2.132 178.746 176.600 0.023 0.000 0.991 163 E CA 0.664 57.066 56.400 0.005 0.000 0.810 163 E CB -0.482 29.209 29.700 -0.015 0.000 0.742 163 E HN 0.430 nan 8.360 nan 0.000 0.466 164 M N 0.470 120.082 119.600 0.020 0.000 2.156 164 M HA -0.046 4.458 4.480 0.040 0.000 0.264 164 M C 2.354 178.696 176.300 0.069 0.000 1.067 164 M CA 0.832 56.162 55.300 0.049 0.000 1.131 164 M CB 0.026 32.639 32.600 0.021 0.000 1.368 164 M HN 0.068 nan 8.290 nan 0.000 0.416 165 L N 0.307 121.550 121.223 0.033 0.000 2.043 165 L HA -0.274 4.090 4.340 0.040 0.000 0.212 165 L C 2.379 179.269 176.870 0.034 0.000 1.075 165 L CA 1.912 56.764 54.840 0.021 0.000 0.752 165 L CB -0.553 41.508 42.059 0.004 0.000 0.891 165 L HN 0.389 nan 8.230 nan 0.000 0.432 166 E N -0.653 119.574 120.200 0.046 0.000 2.051 166 E HA -0.285 4.089 4.350 0.040 0.000 0.192 166 E C 2.145 178.793 176.600 0.081 0.000 0.991 166 E CA 1.593 58.023 56.400 0.051 0.000 0.799 166 E CB -0.303 29.425 29.700 0.048 0.000 0.748 166 E HN 0.454 nan 8.360 nan 0.000 0.449 167 H N 0.021 119.087 119.070 -0.006 0.000 2.319 167 H HA -0.123 4.456 4.556 0.040 0.000 0.299 167 H C 2.185 177.498 175.328 -0.026 0.000 1.092 167 H CA 1.943 57.985 56.048 -0.010 0.000 1.302 167 H CB -0.090 29.668 29.762 -0.007 0.000 1.373 167 H HN 0.262 nan 8.280 nan 0.000 0.497 168 I N 0.719 121.281 120.570 -0.013 0.000 2.264 168 I HA -0.235 3.959 4.170 0.040 0.000 0.248 168 I C 2.543 178.664 176.117 0.007 0.000 1.111 168 I CA 1.199 62.473 61.300 -0.042 0.000 1.382 168 I CB -0.186 37.834 38.000 0.033 0.000 1.060 168 I HN 0.259 nan 8.210 nan 0.000 0.418 169 E N 0.663 120.866 120.200 0.004 0.000 2.038 169 E HA -0.192 4.182 4.350 0.040 0.000 0.195 169 E C 2.206 178.800 176.600 -0.010 0.000 1.000 169 E CA 2.079 58.486 56.400 0.010 0.000 0.803 169 E CB -0.415 29.288 29.700 0.005 0.000 0.750 169 E HN 0.378 nan 8.360 nan 0.000 0.448 170 T N 1.389 115.915 114.554 -0.047 0.000 2.684 170 T HA -0.145 4.229 4.350 0.040 0.000 0.267 170 T C 1.841 176.450 174.700 -0.151 0.000 1.036 170 T CA 1.287 63.347 62.100 -0.066 0.000 1.148 170 T CB -0.226 68.614 68.868 -0.046 0.000 0.863 170 T HN 0.081 nan 8.240 nan 0.000 0.436 171 I N 0.262 120.646 120.570 -0.311 0.000 2.113 171 I HA -0.226 3.968 4.170 0.040 0.000 0.242 171 I C 2.195 177.977 176.117 -0.558 0.000 1.064 171 I CA 1.958 62.882 61.300 -0.626 0.000 1.320 171 I CB -1.099 36.320 38.000 -0.968 0.000 1.028 171 I HN 0.313 nan 8.210 nan 0.000 0.406 172 Y N 0.918 121.042 120.300 -0.294 0.000 2.457 172 Y HA -0.074 4.500 4.550 0.039 0.000 0.292 172 Y C 2.622 178.447 175.900 -0.125 0.000 1.125 172 Y CA 0.589 58.565 58.100 -0.207 0.000 1.254 172 Y CB -0.073 38.307 38.460 -0.133 0.000 1.012 172 Y HN 0.188 nan 8.280 nan 0.000 0.555 173 E N 0.197 120.404 120.200 0.012 0.000 2.028 173 E HA -0.165 4.209 4.350 0.040 0.000 0.191 173 E C 1.659 178.264 176.600 0.009 0.000 0.988 173 E CA 0.869 57.279 56.400 0.017 0.000 0.799 173 E CB -0.367 29.339 29.700 0.011 0.000 0.755 173 E HN 0.508 nan 8.360 nan 0.000 0.447 174 N N 1.405 120.093 118.700 -0.021 0.000 2.021 174 N HA -0.189 4.575 4.740 0.040 0.000 0.198 174 N C 2.176 177.703 175.510 0.029 0.000 1.041 174 N CA 1.143 54.203 53.050 0.016 0.000 0.862 174 N CB -0.715 37.790 38.487 0.031 0.000 1.048 174 N HN 0.185 nan 8.380 nan 0.000 0.427 175 I N 1.180 121.715 120.570 -0.057 0.000 2.118 175 I HA -0.274 3.920 4.170 0.040 0.000 0.241 175 I C 1.982 178.144 176.117 0.075 0.000 1.070 175 I CA 1.140 62.377 61.300 -0.105 0.000 1.327 175 I CB -0.369 37.353 38.000 -0.463 0.000 1.034 175 I HN 0.089 nan 8.210 nan 0.000 0.405 176 L N 0.481 121.767 121.223 0.105 0.000 2.456 176 L HA -0.135 4.229 4.340 0.040 0.000 0.224 176 L C 1.442 178.465 176.870 0.254 0.000 1.148 176 L CA 0.642 55.613 54.840 0.219 0.000 0.825 176 L CB -0.613 41.500 42.059 0.089 0.000 0.937 176 L HN 0.327 nan 8.230 nan 0.000 0.450 177 N N -0.635 118.178 118.700 0.188 0.000 2.299 177 N HA -0.006 4.758 4.740 0.040 0.000 0.187 177 N C 0.215 175.825 175.510 0.167 0.000 1.099 177 N CA 0.213 53.357 53.050 0.156 0.000 0.867 177 N CB 0.032 38.575 38.487 0.094 0.000 0.974 177 N HN 0.167 nan 8.380 nan 0.000 0.477 178 N N 1.494 120.303 118.700 0.181 0.000 2.819 178 N HA 0.079 4.843 4.740 0.040 0.000 0.284 178 N C 1.019 176.512 175.510 -0.029 0.000 1.196 178 N CA -0.045 53.032 53.050 0.046 0.000 1.114 178 N CB 0.609 39.102 38.487 0.009 0.000 1.437 178 N HN 0.141 nan 8.380 nan 0.000 0.518 179 A N 1.368 124.218 122.820 0.050 0.000 1.903 179 A HA -0.230 4.114 4.320 0.040 0.000 0.219 179 A C 2.232 179.793 177.584 -0.038 0.000 1.191 179 A CA 2.233 54.335 52.037 0.108 0.000 0.638 179 A CB -0.797 18.236 19.000 0.055 0.000 0.823 179 A HN 0.444 nan 8.150 nan 0.000 0.451 180 V N -2.645 117.125 119.914 -0.240 0.000 2.546 180 V HA -0.224 3.920 4.120 0.040 0.000 0.254 180 V C 2.196 178.131 176.094 -0.265 0.000 1.076 180 V CA 2.068 64.185 62.300 -0.305 0.000 1.087 180 V CB -1.033 30.416 31.823 -0.624 0.000 0.674 180 V HN 0.296 nan 8.190 nan 0.000 0.470 181 L N -0.443 120.524 121.223 -0.427 0.000 2.265 181 L HA 0.098 4.462 4.340 0.040 0.000 0.215 181 L C 1.937 178.524 176.870 -0.472 0.000 1.117 181 L CA 1.855 56.367 54.840 -0.547 0.000 0.782 181 L CB -0.668 40.856 42.059 -0.892 0.000 0.914 181 L HN 0.451 nan 8.230 nan 0.000 0.441 182 F N -2.163 117.886 119.950 0.166 0.000 2.682 182 F HA 0.237 4.787 4.527 0.039 0.000 0.308 182 F C 0.722 176.473 175.800 -0.081 0.000 1.093 182 F CA -0.567 57.511 58.000 0.130 0.000 1.244 182 F CB 0.160 39.203 39.000 0.070 0.000 1.052 182 F HN -0.275 nan 8.300 nan 0.000 0.573 183 K N 1.877 122.332 120.400 0.091 0.000 2.292 183 K HA 0.384 4.728 4.320 0.040 0.000 0.270 183 K C -1.157 175.490 176.600 0.078 0.000 1.062 183 K CA -0.287 55.993 56.287 -0.013 0.000 0.916 183 K CB 0.291 32.794 32.500 0.006 0.000 1.166 183 K HN 0.196 nan 8.250 nan 0.000 0.458 184 Y N -2.267 118.049 120.300 0.026 0.000 2.656 184 Y HA 0.455 5.029 4.550 0.041 0.000 0.334 184 Y C -0.722 175.184 175.900 0.009 0.000 1.179 184 Y CA -1.427 56.681 58.100 0.013 0.000 1.050 184 Y CB 0.925 39.392 38.460 0.011 0.000 1.308 184 Y HN 0.118 nan 8.280 nan 0.000 0.456 185 T N 4.209 118.892 114.554 0.215 0.000 2.762 185 T HA 0.386 4.760 4.350 0.040 0.000 0.303 185 T C -2.645 172.177 174.700 0.202 0.000 0.977 185 T CA -1.170 61.003 62.100 0.121 0.000 0.961 185 T CB 0.382 69.288 68.868 0.063 0.000 0.944 185 T HN 0.339 nan 8.240 nan 0.000 0.481 186 P HA 0.142 nan 4.420 nan 0.000 0.266 186 P C -0.236 177.112 177.300 0.080 0.000 1.186 186 P CA -0.244 62.982 63.100 0.209 0.000 0.767 186 P CB 0.233 32.018 31.700 0.142 0.000 0.820 187 C N 1.868 121.189 119.300 0.036 0.000 3.306 187 C HA 0.586 5.070 4.460 0.040 0.000 0.335 187 C C -0.955 174.045 174.990 0.016 0.000 1.382 187 C CA -1.280 57.735 59.018 -0.004 0.000 1.254 187 C CB 0.169 27.889 27.740 -0.034 0.000 1.555 187 C HN 0.557 nan 8.230 nan 0.000 0.463 188 L N 3.246 124.505 121.223 0.060 0.000 2.462 188 L HA 0.614 4.978 4.340 0.040 0.000 0.272 188 L C 0.263 177.248 176.870 0.191 0.000 1.166 188 L CA 0.652 55.590 54.840 0.165 0.000 0.880 188 L CB 0.591 42.754 42.059 0.174 0.000 1.142 188 L HN 1.222 nan 8.230 nan 0.000 0.473 189 V N 2.530 122.575 119.914 0.219 0.000 2.823 189 V HA 0.402 4.546 4.120 0.040 0.000 0.312 189 V C 0.998 177.278 176.094 0.310 0.000 1.072 189 V CA -0.665 61.760 62.300 0.208 0.000 0.937 189 V CB 1.289 33.137 31.823 0.042 0.000 1.013 189 V HN 0.889 nan 8.190 nan 0.000 0.430 190 H N 3.212 122.393 119.070 0.185 0.000 2.363 190 H HA -0.014 4.566 4.556 0.039 0.000 0.301 190 H C 1.231 176.624 175.328 0.108 0.000 1.074 190 H CA 2.152 58.283 56.048 0.138 0.000 1.354 190 H CB 0.316 30.084 29.762 0.010 0.000 1.397 190 H HN 0.967 nan 8.280 nan 0.000 0.516 191 N N 0.330 119.195 118.700 0.275 0.000 2.965 191 N HA -0.203 4.561 4.740 0.040 0.000 0.232 191 N C -0.679 174.953 175.510 0.204 0.000 0.913 191 N CA 1.537 54.692 53.050 0.175 0.000 0.981 191 N CB -1.286 37.265 38.487 0.106 0.000 1.077 191 N HN 0.516 nan 8.380 nan 0.000 0.589 192 D N -0.520 120.099 120.400 0.364 0.000 3.100 192 D HA 0.174 4.838 4.640 0.040 0.000 0.350 192 D C -1.280 175.050 176.300 0.051 0.000 1.310 192 D CA -0.384 53.740 54.000 0.205 0.000 0.741 192 D CB -0.518 40.394 40.800 0.186 0.000 1.248 192 D HN 0.087 nan 8.370 nan 0.000 0.527 193 F N 1.629 121.455 119.950 -0.206 0.000 2.464 193 F HA 0.545 5.096 4.527 0.041 0.000 0.353 193 F C -0.212 175.412 175.800 -0.295 0.000 1.191 193 F CA 0.009 57.743 58.000 -0.444 0.000 1.147 193 F CB 0.327 39.127 39.000 -0.334 0.000 1.294 193 F HN -0.042 nan 8.300 nan 0.000 0.583 194 S N 2.950 118.269 115.700 -0.634 0.000 2.588 194 S HA 0.619 5.113 4.470 0.040 0.000 0.269 194 S C 0.577 174.883 174.600 -0.489 0.000 1.157 194 S CA -0.166 57.752 58.200 -0.470 0.000 0.824 194 S CB 1.218 64.264 63.200 -0.258 0.000 1.126 194 S HN 0.717 nan 8.310 nan 0.000 0.464 195 A N 2.643 125.204 122.820 -0.431 0.000 1.986 195 A HA -0.156 4.188 4.320 0.040 0.000 0.220 195 A C 1.788 179.274 177.584 -0.164 0.000 1.171 195 A CA 2.179 54.050 52.037 -0.276 0.000 0.640 195 A CB -0.990 17.855 19.000 -0.259 0.000 0.811 195 A HN 0.924 nan 8.150 nan 0.000 0.451 196 N N -0.081 118.525 118.700 -0.156 0.000 2.443 196 N HA -0.135 4.629 4.740 0.040 0.000 0.184 196 N C 0.407 175.851 175.510 -0.111 0.000 1.037 196 N CA 1.285 54.281 53.050 -0.090 0.000 0.896 196 N CB -0.558 37.888 38.487 -0.068 0.000 0.959 196 N HN 0.407 nan 8.380 nan 0.000 0.442 197 N N -0.295 118.285 118.700 -0.200 0.000 2.214 197 N HA 0.240 5.004 4.740 0.040 0.000 0.214 197 N C -0.332 174.982 175.510 -0.326 0.000 1.132 197 N CA 0.088 53.009 53.050 -0.215 0.000 0.856 197 N CB 0.540 38.896 38.487 -0.218 0.000 1.020 197 N HN 0.336 nan 8.380 nan 0.000 0.509 198 M N 0.364 119.728 119.600 -0.394 0.000 2.602 198 M HA 0.477 4.981 4.480 0.040 0.000 0.312 198 M C -0.944 174.981 176.300 -0.625 0.000 1.181 198 M CA -0.644 54.292 55.300 -0.607 0.000 0.910 198 M CB 2.739 34.829 32.600 -0.850 0.000 1.723 198 M HN -0.300 nan 8.290 nan 0.000 0.459 199 I N 2.126 122.314 120.570 -0.636 0.000 2.465 199 I HA 0.512 4.706 4.170 0.040 0.000 0.291 199 I C -1.016 174.807 176.117 -0.489 0.000 1.014 199 I CA -0.429 60.635 61.300 -0.393 0.000 1.093 199 I CB 1.157 39.099 38.000 -0.098 0.000 1.267 199 I HN 0.589 nan 8.210 nan 0.000 0.431 200 F N 5.073 125.054 119.950 0.052 0.000 2.575 200 F HA 0.716 5.267 4.527 0.039 0.000 0.330 200 F C 0.446 176.241 175.800 -0.008 0.000 1.056 200 F CA -0.791 57.246 58.000 0.063 0.000 0.964 200 F CB 1.641 40.663 39.000 0.035 0.000 1.258 200 F HN 0.240 nan 8.300 nan 0.000 0.484 201 R N 0.077 120.696 120.500 0.198 0.000 2.707 201 R HA 0.316 4.680 4.340 0.040 0.000 0.272 201 R C -1.065 175.276 176.300 0.068 0.000 1.011 201 R CA -1.231 54.880 56.100 0.019 0.000 0.893 201 R CB 1.494 31.674 30.300 -0.200 0.000 1.233 201 R HN 0.662 nan 8.270 nan 0.000 0.464 202 N N 2.183 120.891 118.700 0.013 0.000 2.710 202 N HA -0.232 4.532 4.740 0.040 0.000 0.249 202 N C -0.641 174.884 175.510 0.024 0.000 1.059 202 N CA 1.185 54.241 53.050 0.010 0.000 0.720 202 N CB -1.080 37.416 38.487 0.014 0.000 0.983 202 N HN 0.841 nan 8.380 nan 0.000 0.544 203 N N -1.875 116.831 118.700 0.010 0.000 2.708 203 N HA -0.226 4.538 4.740 0.040 0.000 0.251 203 N C -0.735 174.808 175.510 0.055 0.000 1.123 203 N CA 1.120 54.147 53.050 -0.039 0.000 0.739 203 N CB -0.359 38.074 38.487 -0.090 0.000 1.113 203 N HN 0.487 nan 8.380 nan 0.000 0.561 204 R N 0.240 120.857 120.500 0.195 0.000 2.750 204 R HA 0.390 4.754 4.340 0.040 0.000 0.281 204 R C 0.068 176.662 176.300 0.490 0.000 0.972 204 R CA -1.057 55.227 56.100 0.307 0.000 0.912 204 R CB 1.157 31.614 30.300 0.262 0.000 1.187 204 R HN 0.098 nan 8.270 nan 0.000 0.464 205 L N 2.190 123.710 121.223 0.495 0.000 2.540 205 L HA -0.012 4.353 4.340 0.040 0.000 0.276 205 L C 0.439 177.541 176.870 0.387 0.000 1.212 205 L CA 0.912 55.930 54.840 0.296 0.000 0.893 205 L CB -0.050 42.007 42.059 -0.003 0.000 1.138 205 L HN 0.701 nan 8.230 nan 0.000 0.491 206 F N 3.274 123.254 119.950 0.050 0.000 2.747 206 F HA 0.558 5.108 4.527 0.039 0.000 0.305 206 F C 0.773 176.603 175.800 0.050 0.000 1.065 206 F CA 0.368 58.427 58.000 0.099 0.000 1.230 206 F CB 0.642 39.651 39.000 0.015 0.000 1.027 206 F HN 0.509 nan 8.300 nan 0.000 0.607 207 G N 0.557 109.313 108.800 -0.073 0.000 2.698 207 G HA2 0.550 4.534 3.960 0.040 0.000 0.293 207 G HA3 0.550 4.534 3.960 0.040 0.000 0.293 207 G C -2.328 172.406 174.900 -0.276 0.000 1.437 207 G CA -0.559 44.440 45.100 -0.168 0.000 0.852 207 G HN -0.034 nan 8.290 nan 0.000 0.499 208 V N 1.714 121.494 119.914 -0.224 0.000 2.686 208 V HA 0.712 4.856 4.120 0.040 0.000 0.306 208 V C 0.075 176.219 176.094 0.083 0.000 1.065 208 V CA -0.592 61.544 62.300 -0.274 0.000 0.894 208 V CB 1.342 32.773 31.823 -0.654 0.000 1.004 208 V HN 0.959 nan 8.190 nan 0.000 0.424 209 I N -0.603 120.006 120.570 0.064 0.000 3.457 209 I HA 0.769 4.963 4.170 0.040 0.000 0.307 209 I C -0.993 175.290 176.117 0.276 0.000 1.138 209 I CA -0.983 60.443 61.300 0.211 0.000 0.974 209 I CB 2.331 40.376 38.000 0.074 0.000 1.324 209 I HN 0.531 nan 8.210 nan 0.000 0.485 210 D N 1.421 122.031 120.400 0.351 0.000 3.133 210 D HA -0.212 4.452 4.640 0.040 0.000 0.239 210 D C -0.427 175.969 176.300 0.160 0.000 1.136 210 D CA 1.004 55.185 54.000 0.301 0.000 0.898 210 D CB -1.218 39.688 40.800 0.177 0.000 0.959 210 D HN 0.568 nan 8.370 nan 0.000 0.415 211 F N -0.248 119.778 119.950 0.127 0.000 2.663 211 F HA 0.236 4.786 4.527 0.039 0.000 0.299 211 F C 2.326 178.144 175.800 0.030 0.000 1.143 211 F CA 0.069 57.996 58.000 -0.122 0.000 1.387 211 F CB 0.468 39.486 39.000 0.031 0.000 1.019 211 F HN 0.346 nan 8.300 nan 0.000 0.523 212 G N -0.280 108.626 108.800 0.176 0.000 2.462 212 G HA2 -0.221 3.763 3.960 0.040 0.000 0.220 212 G HA3 -0.221 3.763 3.960 0.040 0.000 0.220 212 G C 1.245 176.180 174.900 0.059 0.000 1.121 212 G CA 0.877 46.063 45.100 0.144 0.000 0.758 212 G HN 0.265 nan 8.290 nan 0.000 0.559 213 D N 0.027 120.443 120.400 0.027 0.000 2.349 213 D HA 0.084 4.748 4.640 0.040 0.000 0.214 213 D C 0.859 177.138 176.300 -0.035 0.000 1.063 213 D CA -0.551 53.436 54.000 -0.022 0.000 0.847 213 D CB -0.132 40.678 40.800 0.017 0.000 0.933 213 D HN 0.435 nan 8.370 nan 0.000 0.513 214 F N 2.845 122.789 119.950 -0.009 0.000 2.646 214 F HA 0.097 4.647 4.527 0.039 0.000 0.363 214 F C 0.438 176.265 175.800 0.045 0.000 1.143 214 F CA -0.735 57.294 58.000 0.048 0.000 1.356 214 F CB 0.255 39.331 39.000 0.127 0.000 1.055 214 F HN -0.133 nan 8.300 nan 0.000 0.606 215 N N 0.601 119.363 118.700 0.104 0.000 3.439 215 N HA 0.566 5.330 4.740 0.040 0.000 0.313 215 N C -2.106 173.548 175.510 0.241 0.000 1.598 215 N CA -0.949 52.124 53.050 0.038 0.000 0.830 215 N CB 1.194 39.627 38.487 -0.089 0.000 1.849 215 N HN 0.479 nan 8.380 nan 0.000 0.598 216 V N -0.473 119.547 119.914 0.178 0.000 2.384 216 V HA 0.916 5.060 4.120 0.040 0.000 0.287 216 V C 0.637 176.797 176.094 0.110 0.000 1.020 216 V CA 0.348 62.745 62.300 0.162 0.000 0.850 216 V CB 0.022 31.951 31.823 0.177 0.000 0.987 216 V HN 1.134 nan 8.190 nan 0.000 0.436 217 G N 3.211 112.050 108.800 0.066 0.000 2.435 217 G HA2 0.251 4.235 3.960 0.040 0.000 0.296 217 G HA3 0.251 4.235 3.960 0.040 0.000 0.296 217 G C -1.480 173.294 174.900 -0.210 0.000 1.240 217 G CA -0.623 44.487 45.100 0.016 0.000 0.872 217 G HN 0.468 nan 8.290 nan 0.000 0.480 218 D N 1.742 121.741 120.400 -0.668 0.000 2.389 218 D HA 0.208 4.872 4.640 0.040 0.000 0.263 218 D C -0.599 175.474 176.300 -0.377 0.000 1.255 218 D CA -1.599 51.936 54.000 -0.776 0.000 0.914 218 D CB 1.508 41.727 40.800 -0.969 0.000 1.116 218 D HN -0.009 nan 8.370 nan 0.000 0.502 219 P HA -0.191 nan 4.420 nan 0.000 0.217 219 P C 0.706 177.865 177.300 -0.234 0.000 1.148 219 P CA 0.925 63.714 63.100 -0.518 0.000 0.834 219 P CB 0.399 31.896 31.700 -0.337 0.000 0.783 220 D N -0.634 119.751 120.400 -0.025 0.000 2.263 220 D HA -0.123 4.541 4.640 0.040 0.000 0.208 220 D C 1.592 177.912 176.300 0.033 0.000 0.971 220 D CA 0.661 54.775 54.000 0.189 0.000 0.867 220 D CB -0.821 40.101 40.800 0.203 0.000 0.929 220 D HN 0.108 nan 8.370 nan 0.000 0.492 221 N N 0.983 119.627 118.700 -0.094 0.000 2.247 221 N HA -0.147 4.617 4.740 0.040 0.000 0.189 221 N C 0.937 176.398 175.510 -0.083 0.000 1.009 221 N CA 0.920 53.924 53.050 -0.076 0.000 0.872 221 N CB -0.140 38.292 38.487 -0.092 0.000 0.980 221 N HN 0.192 nan 8.380 nan 0.000 0.436 222 D N -1.420 118.838 120.400 -0.236 0.000 2.340 222 D HA 0.088 4.752 4.640 0.040 0.000 0.220 222 D C 0.668 176.679 176.300 -0.483 0.000 1.039 222 D CA 0.149 53.948 54.000 -0.335 0.000 0.866 222 D CB 0.006 40.539 40.800 -0.446 0.000 0.913 222 D HN 0.330 nan 8.370 nan 0.000 0.523 223 F N -0.344 119.604 119.950 -0.002 0.000 2.731 223 F HA 0.195 4.747 4.527 0.041 0.000 0.298 223 F C 2.100 177.900 175.800 0.001 0.000 1.106 223 F CA -0.194 57.798 58.000 -0.012 0.000 1.329 223 F CB 0.151 39.097 39.000 -0.090 0.000 1.100 223 F HN -0.149 nan 8.300 nan 0.000 0.592 224 L N -0.329 120.968 121.223 0.124 0.000 2.013 224 L HA -0.324 4.040 4.340 0.040 0.000 0.212 224 L C 2.375 179.274 176.870 0.050 0.000 1.073 224 L CA 1.482 56.371 54.840 0.080 0.000 0.753 224 L CB -1.103 40.992 42.059 0.059 0.000 0.890 224 L HN 0.319 nan 8.230 nan 0.000 0.432 225 C N -0.164 119.158 119.300 0.035 0.000 2.442 225 C HA -0.153 4.331 4.460 0.040 0.000 0.279 225 C C 2.761 177.753 174.990 0.002 0.000 1.237 225 C CA 0.281 59.291 59.018 -0.014 0.000 1.722 225 C CB -0.986 26.726 27.740 -0.047 0.000 2.056 225 C HN 0.440 nan 8.230 nan 0.000 0.469 226 L N 0.323 121.583 121.223 0.062 0.000 2.137 226 L HA -0.189 4.175 4.340 0.040 0.000 0.213 226 L C 2.080 179.018 176.870 0.114 0.000 1.085 226 L CA 1.564 56.471 54.840 0.112 0.000 0.760 226 L CB -0.532 41.667 42.059 0.234 0.000 0.893 226 L HN 0.446 nan 8.230 nan 0.000 0.434 227 L N -0.842 120.437 121.223 0.092 0.000 2.607 227 L HA 0.063 4.427 4.340 0.040 0.000 0.228 227 L C 0.699 177.587 176.870 0.030 0.000 1.123 227 L CA -0.592 54.283 54.840 0.058 0.000 0.890 227 L CB -0.300 41.782 42.059 0.037 0.000 1.103 227 L HN 0.278 nan 8.230 nan 0.000 0.468 228 D N -0.559 119.847 120.400 0.011 0.000 2.393 228 D HA -0.071 4.593 4.640 0.040 0.000 0.246 228 D C 1.221 177.509 176.300 -0.020 0.000 1.275 228 D CA -0.400 53.586 54.000 -0.023 0.000 0.979 228 D CB 0.608 41.367 40.800 -0.070 0.000 1.101 228 D HN 0.171 nan 8.370 nan 0.000 0.505 229 C N -0.817 118.456 119.300 -0.044 0.000 2.551 229 C HA 0.371 4.855 4.460 0.040 0.000 0.284 229 C C 1.059 176.015 174.990 -0.057 0.000 1.329 229 C CA -0.107 58.891 59.018 -0.033 0.000 1.683 229 C CB -2.270 25.450 27.740 -0.033 0.000 1.730 229 C HN 0.516 nan 8.230 nan 0.000 0.591 230 S N 0.812 116.462 115.700 -0.084 0.000 2.718 230 S HA 0.610 5.104 4.470 0.040 0.000 0.292 230 S C 0.597 175.111 174.600 -0.145 0.000 1.125 230 S CA 0.522 58.646 58.200 -0.127 0.000 1.013 230 S CB 1.045 64.143 63.200 -0.170 0.000 1.192 230 S HN 0.713 nan 8.310 nan 0.000 0.535 231 T N -2.535 111.876 114.554 -0.239 0.000 3.174 231 T HA 0.331 4.705 4.350 0.040 0.000 0.269 231 T C -0.101 174.506 174.700 -0.156 0.000 1.017 231 T CA -0.409 61.437 62.100 -0.424 0.000 0.899 231 T CB -0.283 68.167 68.868 -0.696 0.000 1.077 231 T HN 0.483 nan 8.240 nan 0.000 0.552 232 D N 1.509 121.841 120.400 -0.114 0.000 2.277 232 D HA 0.055 4.719 4.640 0.040 0.000 0.208 232 D C 0.768 176.986 176.300 -0.137 0.000 0.962 232 D CA 0.640 54.578 54.000 -0.103 0.000 0.865 232 D CB 0.420 41.141 40.800 -0.133 0.000 0.939 232 D HN 0.560 nan 8.370 nan 0.000 0.510 233 D N -0.882 119.429 120.400 -0.148 0.000 3.107 233 D HA 0.225 4.889 4.640 0.040 0.000 0.197 233 D C 0.453 176.582 176.300 -0.285 0.000 1.221 233 D CA -0.444 53.286 54.000 -0.449 0.000 1.209 233 D CB 0.114 40.615 40.800 -0.500 0.000 1.096 233 D HN 0.000 nan 8.370 nan 0.000 0.456 234 F N 0.468 120.252 119.950 -0.278 0.000 2.708 234 F HA 0.397 4.948 4.527 0.041 0.000 0.300 234 F C 1.037 176.705 175.800 -0.220 0.000 1.118 234 F CA -0.304 57.291 58.000 -0.675 0.000 1.307 234 F CB 1.117 38.893 39.000 -2.040 0.000 0.986 234 F HN 0.358 nan 8.300 nan 0.000 0.522 235 G N 1.119 110.143 108.800 0.374 0.000 2.746 235 G HA2 -0.240 3.744 3.960 0.040 0.000 0.685 235 G HA3 -0.240 3.744 3.960 0.040 0.000 0.685 235 G C 0.313 175.385 174.900 0.288 0.000 1.350 235 G CA -0.640 44.725 45.100 0.442 0.000 0.837 235 G HN 0.281 nan 8.290 nan 0.000 0.564 236 K N -0.015 120.521 120.400 0.227 0.000 2.057 236 K HA -0.080 4.265 4.320 0.040 0.000 0.206 236 K C 2.253 178.950 176.600 0.162 0.000 1.050 236 K CA 1.640 58.021 56.287 0.156 0.000 0.935 236 K CB -0.081 32.477 32.500 0.097 0.000 0.715 236 K HN 0.478 nan 8.250 nan 0.000 0.439 237 E N 1.210 121.529 120.200 0.199 0.000 2.070 237 E HA -0.212 4.162 4.350 0.040 0.000 0.197 237 E C 1.626 178.347 176.600 0.203 0.000 1.004 237 E CA 1.293 57.800 56.400 0.178 0.000 0.805 237 E CB -0.382 29.441 29.700 0.206 0.000 0.744 237 E HN 0.268 nan 8.360 nan 0.000 0.451 238 F N 0.338 120.376 119.950 0.145 0.000 2.065 238 F HA -0.170 4.381 4.527 0.041 0.000 0.298 238 F C 2.158 178.030 175.800 0.119 0.000 1.112 238 F CA 2.380 60.459 58.000 0.131 0.000 1.212 238 F CB -0.815 38.168 39.000 -0.029 0.000 0.975 238 F HN 0.158 nan 8.300 nan 0.000 0.476 239 G N 0.188 109.068 108.800 0.133 0.000 2.505 239 G HA2 -0.332 3.652 3.960 0.040 0.000 0.220 239 G HA3 -0.332 3.652 3.960 0.040 0.000 0.220 239 G C 1.758 176.607 174.900 -0.085 0.000 1.145 239 G CA 1.192 46.311 45.100 0.033 0.000 0.761 239 G HN 0.381 nan 8.290 nan 0.000 0.571 240 R N 0.279 120.743 120.500 -0.060 0.000 2.075 240 R HA 0.024 4.388 4.340 0.040 0.000 0.232 240 R C 2.637 178.870 176.300 -0.112 0.000 1.126 240 R CA 1.237 57.280 56.100 -0.096 0.000 0.963 240 R CB -0.266 30.004 30.300 -0.050 0.000 0.858 240 R HN 0.310 nan 8.270 nan 0.000 0.435 241 K N 0.368 120.706 120.400 -0.103 0.000 2.152 241 K HA -0.116 4.228 4.320 0.040 0.000 0.206 241 K C 1.992 178.580 176.600 -0.020 0.000 1.048 241 K CA 1.262 57.506 56.287 -0.071 0.000 0.933 241 K CB -0.065 32.426 32.500 -0.016 0.000 0.721 241 K HN 0.032 nan 8.250 nan 0.000 0.447 242 V N 1.589 121.421 119.914 -0.136 0.000 2.488 242 V HA -0.166 3.978 4.120 0.040 0.000 0.246 242 V C 2.133 178.268 176.094 0.068 0.000 1.046 242 V CA 1.205 63.512 62.300 0.011 0.000 1.053 242 V CB -0.319 31.499 31.823 -0.008 0.000 0.679 242 V HN 0.249 nan 8.190 nan 0.000 0.458 243 L N 0.175 121.315 121.223 -0.137 0.000 2.012 243 L HA -0.255 4.109 4.340 0.040 0.000 0.210 243 L C 2.598 179.472 176.870 0.006 0.000 1.073 243 L CA 2.242 56.955 54.840 -0.213 0.000 0.748 243 L CB -0.736 41.091 42.059 -0.387 0.000 0.891 243 L HN 0.323 nan 8.230 nan 0.000 0.431 244 K N 0.027 120.389 120.400 -0.064 0.000 2.044 244 K HA -0.244 4.100 4.320 0.040 0.000 0.210 244 K C 1.978 178.529 176.600 -0.082 0.000 1.049 244 K CA 1.941 58.154 56.287 -0.123 0.000 0.927 244 K CB -0.325 32.013 32.500 -0.270 0.000 0.713 244 K HN 0.275 nan 8.250 nan 0.000 0.443 245 Y N -1.359 119.001 120.300 0.100 0.000 2.529 245 Y HA -0.093 4.481 4.550 0.040 0.000 0.290 245 Y C 1.403 177.398 175.900 0.157 0.000 1.177 245 Y CA 0.227 58.411 58.100 0.141 0.000 1.305 245 Y CB 0.212 38.768 38.460 0.161 0.000 1.047 245 Y HN 0.230 nan 8.280 nan 0.000 0.522 246 Y N 1.226 121.629 120.300 0.173 0.000 2.449 246 Y HA 0.019 4.594 4.550 0.041 0.000 0.254 246 Y C 0.748 176.713 175.900 0.108 0.000 1.140 246 Y CA -0.231 57.959 58.100 0.150 0.000 1.272 246 Y CB 0.273 38.863 38.460 0.218 0.000 1.114 246 Y HN 0.206 nan 8.280 nan 0.000 0.525 247 Q N 0.070 119.968 119.800 0.163 0.000 2.416 247 Q HA -0.363 4.001 4.340 0.040 0.000 0.319 247 Q C -0.734 175.350 176.000 0.140 0.000 1.318 247 Q CA 1.364 57.222 55.803 0.091 0.000 0.915 247 Q CB -3.065 25.685 28.738 0.020 0.000 1.184 247 Q HN 0.826 nan 8.270 nan 0.000 0.444 248 H N 0.996 120.201 119.070 0.224 0.000 2.972 248 H HA 0.046 4.626 4.556 0.040 0.000 0.343 248 H C 1.081 176.454 175.328 0.075 0.000 1.054 248 H CA 1.153 57.334 56.048 0.223 0.000 1.412 248 H CB 0.803 30.589 29.762 0.039 0.000 1.385 248 H HN 0.218 nan 8.280 nan 0.000 0.600 249 K N 3.182 123.624 120.400 0.070 0.000 2.379 249 K HA 0.193 4.537 4.320 0.040 0.000 0.194 249 K C -0.104 176.611 176.600 0.193 0.000 1.031 249 K CA 0.647 56.993 56.287 0.097 0.000 1.037 249 K CB 0.818 33.322 32.500 0.006 0.000 0.824 249 K HN 0.521 nan 8.250 nan 0.000 0.516 250 A N 1.995 125.094 122.820 0.465 0.000 3.370 250 A HA 0.245 4.589 4.320 0.040 0.000 0.295 250 A C -2.202 175.442 177.584 0.099 0.000 1.030 250 A CA -0.927 51.278 52.037 0.280 0.000 0.883 250 A CB 0.457 19.600 19.000 0.238 0.000 1.191 250 A HN -0.121 nan 8.150 nan 0.000 0.507 251 P HA -0.204 nan 4.420 nan 0.000 0.218 251 P C 0.820 177.978 177.300 -0.237 0.000 1.146 251 P CA 1.399 64.307 63.100 -0.321 0.000 0.813 251 P CB 0.349 31.944 31.700 -0.175 0.000 0.778 252 E N -0.899 119.241 120.200 -0.100 0.000 2.435 252 E HA 0.004 4.378 4.350 0.040 0.000 0.195 252 E C 1.847 178.438 176.600 -0.015 0.000 1.029 252 E CA 0.081 56.442 56.400 -0.064 0.000 0.865 252 E CB -0.068 29.612 29.700 -0.033 0.000 0.833 252 E HN 0.088 nan 8.360 nan 0.000 0.510 253 V N 0.896 120.836 119.914 0.042 0.000 2.535 253 V HA -0.113 4.032 4.120 0.040 0.000 0.246 253 V C 2.246 178.395 176.094 0.092 0.000 1.045 253 V CA 1.559 63.968 62.300 0.182 0.000 1.058 253 V CB -0.194 31.763 31.823 0.225 0.000 0.689 253 V HN 0.279 nan 8.190 nan 0.000 0.461 254 A N -0.209 122.556 122.820 -0.093 0.000 1.933 254 A HA -0.284 4.060 4.320 0.040 0.000 0.218 254 A C 2.212 179.743 177.584 -0.088 0.000 1.175 254 A CA 2.196 54.139 52.037 -0.157 0.000 0.628 254 A CB -0.438 18.218 19.000 -0.572 0.000 0.814 254 A HN 0.613 nan 8.150 nan 0.000 0.444 255 E N -0.833 119.297 120.200 -0.118 0.000 2.047 255 E HA -0.166 4.208 4.350 0.040 0.000 0.191 255 E C 2.372 178.935 176.600 -0.062 0.000 0.987 255 E CA 0.618 56.968 56.400 -0.084 0.000 0.799 255 E CB -0.081 29.561 29.700 -0.097 0.000 0.752 255 E HN 0.354 nan 8.360 nan 0.000 0.449 256 R N 0.881 121.335 120.500 -0.077 0.000 2.083 256 R HA -0.149 4.215 4.340 0.040 0.000 0.237 256 R C 2.222 178.509 176.300 -0.022 0.000 1.137 256 R CA 1.517 57.535 56.100 -0.137 0.000 0.951 256 R CB -0.322 29.747 30.300 -0.385 0.000 0.851 256 R HN 0.172 nan 8.270 nan 0.000 0.434 257 K N -0.236 120.213 120.400 0.081 0.000 2.059 257 K HA -0.178 4.166 4.320 0.040 0.000 0.212 257 K C 2.065 178.698 176.600 0.055 0.000 1.050 257 K CA 1.857 58.202 56.287 0.097 0.000 0.927 257 K CB -0.215 32.346 32.500 0.101 0.000 0.714 257 K HN 0.182 nan 8.250 nan 0.000 0.447 258 A N 1.429 124.270 122.820 0.034 0.000 1.930 258 A HA -0.187 4.157 4.320 0.040 0.000 0.217 258 A C 1.881 179.470 177.584 0.008 0.000 1.175 258 A CA 1.389 53.443 52.037 0.029 0.000 0.627 258 A CB -0.308 18.706 19.000 0.025 0.000 0.815 258 A HN 0.316 nan 8.150 nan 0.000 0.443 259 E N -0.089 120.098 120.200 -0.021 0.000 2.077 259 E HA -0.141 4.233 4.350 0.040 0.000 0.193 259 E C 1.943 178.514 176.600 -0.048 0.000 0.989 259 E CA 1.142 57.514 56.400 -0.047 0.000 0.800 259 E CB -0.296 29.354 29.700 -0.083 0.000 0.746 259 E HN 0.619 nan 8.360 nan 0.000 0.452 260 L N 1.089 122.293 121.223 -0.032 0.000 2.056 260 L HA -0.185 4.179 4.340 0.040 0.000 0.207 260 L C 2.428 179.333 176.870 0.058 0.000 1.078 260 L CA 0.958 55.786 54.840 -0.020 0.000 0.749 260 L CB -0.467 41.614 42.059 0.036 0.000 0.901 260 L HN 0.149 nan 8.230 nan 0.000 0.433 261 N N 0.326 119.080 118.700 0.090 0.000 2.094 261 N HA -0.244 4.520 4.740 0.040 0.000 0.191 261 N C 1.467 177.099 175.510 0.203 0.000 1.023 261 N CA 1.732 54.876 53.050 0.157 0.000 0.857 261 N CB -0.100 38.455 38.487 0.114 0.000 1.013 261 N HN 0.203 nan 8.380 nan 0.000 0.426 262 D N -0.775 119.686 120.400 0.102 0.000 2.178 262 D HA -0.085 4.579 4.640 0.040 0.000 0.202 262 D C 1.789 178.165 176.300 0.128 0.000 0.974 262 D CA 0.396 54.453 54.000 0.096 0.000 0.841 262 D CB -0.299 40.508 40.800 0.012 0.000 0.953 262 D HN 0.142 nan 8.370 nan 0.000 0.478 263 V N -0.191 119.727 119.914 0.006 0.000 2.970 263 V HA -0.181 3.963 4.120 0.040 0.000 0.260 263 V C 1.488 177.612 176.094 0.051 0.000 1.100 263 V CA 1.023 63.230 62.300 -0.156 0.000 1.122 263 V CB -0.373 31.084 31.823 -0.609 0.000 0.721 263 V HN 0.190 nan 8.190 nan 0.000 0.483 264 Y N -1.273 119.117 120.300 0.150 0.000 2.511 264 Y HA -0.018 4.555 4.550 0.039 0.000 0.279 264 Y C 1.959 178.034 175.900 0.292 0.000 1.157 264 Y CA 0.597 58.894 58.100 0.329 0.000 1.300 264 Y CB -0.093 38.569 38.460 0.337 0.000 1.052 264 Y HN 0.510 nan 8.280 nan 0.000 0.529 265 W N 0.836 122.227 121.300 0.152 0.000 2.350 265 W HA -0.261 4.420 4.660 0.035 0.000 0.289 265 W C 2.112 178.633 176.519 0.003 0.000 1.215 265 W CA 1.622 59.016 57.345 0.081 0.000 1.236 265 W CB -0.195 29.311 29.460 0.076 0.000 1.130 265 W HN 0.319 nan 8.180 nan 0.000 0.541 266 S N 0.973 116.627 115.700 -0.077 0.000 2.359 266 S HA -0.285 4.210 4.470 0.040 0.000 0.224 266 S C 1.750 176.180 174.600 -0.284 0.000 1.035 266 S CA 1.659 59.733 58.200 -0.210 0.000 1.018 266 S CB -1.121 62.053 63.200 -0.045 0.000 0.876 266 S HN 0.350 nan 8.310 nan 0.000 0.448 267 I N 2.458 122.843 120.570 -0.307 0.000 2.142 267 I HA -0.186 4.008 4.170 0.040 0.000 0.240 267 I C 2.508 178.383 176.117 -0.403 0.000 1.078 267 I CA 1.700 62.761 61.300 -0.399 0.000 1.343 267 I CB -0.659 36.914 38.000 -0.710 0.000 1.046 267 I HN 0.177 nan 8.210 nan 0.000 0.405 268 D N 0.599 120.756 120.400 -0.405 0.000 2.157 268 D HA -0.259 4.405 4.640 0.040 0.000 0.191 268 D C 2.246 178.175 176.300 -0.618 0.000 1.004 268 D CA 1.513 55.236 54.000 -0.461 0.000 0.854 268 D CB -0.248 40.502 40.800 -0.084 0.000 0.936 268 D HN 0.414 nan 8.370 nan 0.000 0.446 269 Q N -0.397 119.003 119.800 -0.667 0.000 2.050 269 Q HA -0.093 4.271 4.340 0.040 0.000 0.202 269 Q C 2.541 178.370 176.000 -0.286 0.000 0.980 269 Q CA 0.851 56.292 55.803 -0.602 0.000 0.840 269 Q CB -0.080 28.188 28.738 -0.782 0.000 0.898 269 Q HN 0.366 nan 8.270 nan 0.000 0.424 270 I N 0.506 120.928 120.570 -0.247 0.000 2.151 270 I HA -0.342 3.852 4.170 0.040 0.000 0.243 270 I C 2.183 178.267 176.117 -0.055 0.000 1.080 270 I CA 1.361 62.586 61.300 -0.125 0.000 1.339 270 I CB -0.368 37.559 38.000 -0.122 0.000 1.039 270 I HN 0.221 nan 8.210 nan 0.000 0.409 271 I N -0.562 119.943 120.570 -0.109 0.000 2.202 271 I HA -0.297 3.897 4.170 0.040 0.000 0.242 271 I C 2.369 178.578 176.117 0.153 0.000 1.091 271 I CA 1.718 63.012 61.300 -0.010 0.000 1.368 271 I CB -0.470 37.486 38.000 -0.074 0.000 1.058 271 I HN 0.203 nan 8.210 nan 0.000 0.410 272 Y N 0.511 120.847 120.300 0.059 0.000 2.314 272 Y HA -0.067 4.509 4.550 0.043 0.000 0.293 272 Y C 2.691 178.622 175.900 0.052 0.000 1.129 272 Y CA 0.200 58.342 58.100 0.069 0.000 1.201 272 Y CB -0.537 37.970 38.460 0.079 0.000 0.999 272 Y HN 0.176 nan 8.280 nan 0.000 0.541 273 G N -0.161 108.738 108.800 0.164 0.000 2.446 273 G HA2 -0.346 3.638 3.960 0.040 0.000 0.217 273 G HA3 -0.346 3.638 3.960 0.040 0.000 0.217 273 G C 1.379 176.358 174.900 0.132 0.000 1.168 273 G CA 0.995 46.157 45.100 0.104 0.000 0.771 273 G HN 0.465 nan 8.290 nan 0.000 0.551 274 Y N 1.166 121.487 120.300 0.036 0.000 2.220 274 Y HA -0.019 4.560 4.550 0.048 0.000 0.291 274 Y C 2.834 178.767 175.900 0.054 0.000 1.129 274 Y CA 1.837 59.957 58.100 0.034 0.000 1.161 274 Y CB -0.042 38.431 38.460 0.021 0.000 0.997 274 Y HN 0.325 nan 8.280 nan 0.000 0.522 275 E N 0.886 121.199 120.200 0.189 0.000 2.048 275 E HA -0.261 4.113 4.350 0.040 0.000 0.202 275 E C 1.785 178.390 176.600 0.009 0.000 1.021 275 E CA 2.221 58.691 56.400 0.118 0.000 0.825 275 E CB -0.262 29.563 29.700 0.207 0.000 0.756 275 E HN 0.443 nan 8.360 nan 0.000 0.454 276 R N 0.146 120.669 120.500 0.039 0.000 2.310 276 R HA 0.159 4.523 4.340 0.040 0.000 0.202 276 R C 0.108 176.393 176.300 -0.024 0.000 0.933 276 R CA 0.524 56.631 56.100 0.010 0.000 1.054 276 R CB -0.063 30.261 30.300 0.039 0.000 0.985 276 R HN 0.107 nan 8.270 nan 0.000 0.489 277 K N 1.476 121.832 120.400 -0.073 0.000 3.125 277 K HA -0.151 4.193 4.320 0.040 0.000 0.268 277 K C -0.632 175.951 176.600 -0.028 0.000 1.078 277 K CA 0.847 57.077 56.287 -0.094 0.000 0.775 277 K CB -0.978 31.458 32.500 -0.107 0.000 1.253 277 K HN 0.175 nan 8.250 nan 0.000 0.486 278 D N 0.561 120.963 120.400 0.004 0.000 2.479 278 D HA 0.184 4.849 4.640 0.040 0.000 0.247 278 D C 0.528 176.844 176.300 0.027 0.000 1.119 278 D CA -0.510 53.503 54.000 0.022 0.000 0.922 278 D CB 0.579 41.404 40.800 0.041 0.000 1.014 278 D HN 0.148 nan 8.370 nan 0.000 0.510 279 R N 1.533 122.046 120.500 0.022 0.000 2.323 279 R HA 0.040 4.404 4.340 0.040 0.000 0.198 279 R C 1.376 177.688 176.300 0.019 0.000 0.988 279 R CA 0.558 56.675 56.100 0.028 0.000 1.041 279 R CB 0.507 30.825 30.300 0.030 0.000 0.926 279 R HN 0.443 nan 8.270 nan 0.000 0.476 280 E N 0.206 120.417 120.200 0.018 0.000 2.076 280 E HA -0.141 4.233 4.350 0.040 0.000 0.190 280 E C 1.819 178.423 176.600 0.007 0.000 0.979 280 E CA 0.908 57.317 56.400 0.015 0.000 0.807 280 E CB 0.098 29.810 29.700 0.021 0.000 0.761 280 E HN 0.228 nan 8.360 nan 0.000 0.454 281 M N 0.843 120.448 119.600 0.008 0.000 2.077 281 M HA -0.143 4.361 4.480 0.040 0.000 0.261 281 M C 2.284 178.548 176.300 -0.059 0.000 1.070 281 M CA 1.239 56.527 55.300 -0.021 0.000 1.125 281 M CB -0.067 32.534 32.600 0.003 0.000 1.339 281 M HN 0.219 nan 8.290 nan 0.000 0.409 282 L N 0.485 121.693 121.223 -0.024 0.000 1.978 282 L HA -0.276 4.088 4.340 0.040 0.000 0.218 282 L C 2.401 179.246 176.870 -0.041 0.000 1.075 282 L CA 1.871 56.697 54.840 -0.024 0.000 0.767 282 L CB -0.505 41.576 42.059 0.036 0.000 0.890 282 L HN 0.463 nan 8.230 nan 0.000 0.434 283 I N -0.097 120.460 120.570 -0.021 0.000 2.394 283 I HA -0.284 3.910 4.170 0.040 0.000 0.251 283 I C 2.470 178.567 176.117 -0.034 0.000 1.136 283 I CA 1.579 62.867 61.300 -0.021 0.000 1.425 283 I CB -0.407 37.589 38.000 -0.006 0.000 1.079 283 I HN 0.293 nan 8.210 nan 0.000 0.425 284 K N 0.119 120.493 120.400 -0.043 0.000 2.026 284 K HA -0.119 4.225 4.320 0.040 0.000 0.208 284 K C 2.184 178.728 176.600 -0.094 0.000 1.048 284 K CA 1.470 57.727 56.287 -0.050 0.000 0.929 284 K CB -0.785 31.691 32.500 -0.039 0.000 0.713 284 K HN 0.409 nan 8.250 nan 0.000 0.439 285 G N 1.161 109.868 108.800 -0.156 0.000 2.631 285 G HA2 -0.357 3.627 3.960 0.040 0.000 0.219 285 G HA3 -0.357 3.627 3.960 0.040 0.000 0.219 285 G C 1.505 176.336 174.900 -0.116 0.000 1.214 285 G CA 1.489 46.467 45.100 -0.202 0.000 0.785 285 G HN 0.352 nan 8.290 nan 0.000 0.596 286 V N 0.301 120.168 119.914 -0.079 0.000 2.332 286 V HA -0.169 3.975 4.120 0.040 0.000 0.248 286 V C 2.732 178.808 176.094 -0.029 0.000 1.055 286 V CA 3.173 65.446 62.300 -0.046 0.000 1.038 286 V CB -0.595 31.207 31.823 -0.034 0.000 0.651 286 V HN 0.430 nan 8.190 nan 0.000 0.450 287 S N -0.180 115.502 115.700 -0.030 0.000 2.370 287 S HA -0.282 4.212 4.470 0.040 0.000 0.226 287 S C 1.941 176.535 174.600 -0.010 0.000 1.033 287 S CA 2.239 60.427 58.200 -0.019 0.000 1.011 287 S CB -0.551 62.640 63.200 -0.015 0.000 0.852 287 S HN 0.850 nan 8.310 nan 0.000 0.457 288 E N 0.055 120.247 120.200 -0.013 0.000 2.112 288 E HA -0.045 4.329 4.350 0.040 0.000 0.190 288 E C 2.039 178.661 176.600 0.038 0.000 0.979 288 E CA 0.867 57.271 56.400 0.008 0.000 0.814 288 E CB -0.241 29.458 29.700 -0.002 0.000 0.762 288 E HN 0.404 nan 8.360 nan 0.000 0.460 289 L N 1.236 122.479 121.223 0.033 0.000 2.042 289 L HA -0.161 4.203 4.340 0.040 0.000 0.210 289 L C 1.913 178.870 176.870 0.145 0.000 1.076 289 L CA 1.636 56.537 54.840 0.102 0.000 0.749 289 L CB -0.371 41.720 42.059 0.054 0.000 0.893 289 L HN 0.123 nan 8.230 nan 0.000 0.432 290 L N -0.920 120.325 121.223 0.036 0.000 2.456 290 L HA -0.100 4.264 4.340 0.040 0.000 0.224 290 L C 1.754 178.572 176.870 -0.086 0.000 1.148 290 L CA 0.502 55.303 54.840 -0.064 0.000 0.825 290 L CB -0.575 41.446 42.059 -0.063 0.000 0.937 290 L HN 0.429 nan 8.230 nan 0.000 0.450 291 Q N -0.654 119.145 119.800 -0.001 0.000 2.217 291 Q HA 0.109 4.473 4.340 0.040 0.000 0.217 291 Q C 0.748 176.776 176.000 0.046 0.000 0.844 291 Q CA 0.132 55.937 55.803 0.003 0.000 0.957 291 Q CB 1.063 29.805 28.738 0.005 0.000 1.127 291 Q HN 0.293 nan 8.270 nan 0.000 0.503 292 T N 0.171 114.796 114.554 0.118 0.000 2.799 292 T HA 0.276 4.650 4.350 0.040 0.000 0.286 292 T C -0.032 174.826 174.700 0.262 0.000 0.973 292 T CA -0.396 61.797 62.100 0.156 0.000 1.035 292 T CB 0.912 69.869 68.868 0.149 0.000 0.932 292 T HN 0.018 nan 8.240 nan 0.000 0.469 293 Q N 3.158 123.061 119.800 0.172 0.000 2.269 293 Q HA 0.236 4.600 4.340 0.040 0.000 0.300 293 Q C 1.562 177.723 176.000 0.269 0.000 1.070 293 Q CA 0.105 56.025 55.803 0.196 0.000 0.957 293 Q CB 0.629 29.425 28.738 0.097 0.000 1.131 293 Q HN 0.916 nan 8.270 nan 0.000 0.377 294 A N 3.746 126.736 122.820 0.284 0.000 1.940 294 A HA -0.271 4.073 4.320 0.040 0.000 0.219 294 A C 1.886 179.607 177.584 0.228 0.000 1.176 294 A CA 1.915 54.041 52.037 0.149 0.000 0.631 294 A CB -0.494 18.489 19.000 -0.029 0.000 0.814 294 A HN 0.954 nan 8.150 nan 0.000 0.446 295 E N -0.622 119.667 120.200 0.148 0.000 2.333 295 E HA -0.149 4.225 4.350 0.040 0.000 0.198 295 E C 1.525 178.178 176.600 0.089 0.000 1.007 295 E CA 0.991 57.455 56.400 0.107 0.000 0.845 295 E CB -0.353 29.388 29.700 0.068 0.000 0.766 295 E HN 0.557 nan 8.360 nan 0.000 0.507 296 M N 0.045 119.681 119.600 0.060 0.000 2.700 296 M HA 0.004 4.508 4.480 0.040 0.000 0.249 296 M C 0.506 176.679 176.300 -0.211 0.000 1.082 296 M CA 0.828 56.072 55.300 -0.094 0.000 1.077 296 M CB -0.260 32.238 32.600 -0.170 0.000 1.477 296 M HN 0.168 nan 8.290 nan 0.000 0.529 297 F N -0.346 119.581 119.950 -0.037 0.000 2.749 297 F HA 0.261 4.811 4.527 0.039 0.000 0.300 297 F C 0.979 176.762 175.800 -0.027 0.000 1.103 297 F CA -0.235 57.735 58.000 -0.050 0.000 1.342 297 F CB 0.104 39.037 39.000 -0.112 0.000 1.098 297 F HN -0.085 nan 8.300 nan 0.000 0.586 298 I N 0.192 120.843 120.570 0.135 0.000 2.575 298 I HA -0.007 4.187 4.170 0.040 0.000 0.285 298 I C 0.587 176.773 176.117 0.115 0.000 1.085 298 I CA -0.566 60.806 61.300 0.121 0.000 1.403 298 I CB 0.420 38.478 38.000 0.097 0.000 1.409 298 I HN -0.083 nan 8.210 nan 0.000 0.557 299 F N 0.000 119.954 119.950 0.007 0.000 2.286 299 F HA 0.000 4.551 4.527 0.040 0.000 0.279 299 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 299 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574