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 2p6h_1_B DATA FIRST_RESID 1 DATA SEQUENCE METGSFTVKT ERRLQVLDVT GKVEEWLSTV GGVNGLLVVY VPHTTAAVAV DATA SEQUENCE NEAEPRLMED IVEFIRELTK PGGPWKHNLV DVNAHAHLGN TIIGDSRVIP DATA SEQUENCE VVGGRLSLGT WQRILFVEMD GPRERTVNLL YLGE 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 0.000 176.394 176.300 0.157 0.000 1.140 1 M CA 0.000 55.342 55.300 0.069 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 E N 1.852 122.220 120.200 0.281 0.000 2.207 2 E HA 0.769 5.120 4.350 0.001 0.000 0.270 2 E C -0.969 175.986 176.600 0.592 0.000 0.927 2 E CA -0.383 56.247 56.400 0.382 0.000 0.799 2 E CB 2.439 32.321 29.700 0.303 0.000 1.172 2 E HN 0.799 nan 8.360 nan 0.000 0.404 3 T N -1.479 113.394 114.554 0.531 0.000 2.900 3 T HA 0.857 5.208 4.350 0.001 0.000 0.295 3 T C 0.105 174.966 174.700 0.268 0.000 1.044 3 T CA -0.793 61.496 62.100 0.315 0.000 0.995 3 T CB 2.163 71.120 68.868 0.149 0.000 1.072 3 T HN 0.506 nan 8.240 nan 0.000 0.473 4 G N 0.265 108.893 108.800 -0.287 0.000 2.606 4 G HA2 0.767 4.727 3.960 0.001 0.000 0.300 4 G HA3 0.767 4.727 3.960 0.001 0.000 0.300 4 G C -1.085 173.501 174.900 -0.522 0.000 1.360 4 G CA -0.325 44.546 45.100 -0.383 0.000 0.783 4 G HN 1.726 nan 8.290 nan 0.000 0.484 5 S N -1.576 113.922 115.700 -0.337 0.000 2.595 5 S HA 0.837 5.308 4.470 0.001 0.000 0.270 5 S C -1.352 173.205 174.600 -0.073 0.000 1.145 5 S CA -0.698 57.310 58.200 -0.319 0.000 0.825 5 S CB 1.452 64.474 63.200 -0.297 0.000 1.107 5 S HN 2.101 nan 8.310 nan 0.000 0.461 6 F N -1.015 118.843 119.950 -0.153 0.000 2.645 6 F HA 0.853 5.381 4.527 0.002 0.000 0.310 6 F C -0.375 175.373 175.800 -0.087 0.000 1.102 6 F CA -0.498 57.448 58.000 -0.090 0.000 0.952 6 F CB 1.072 40.034 39.000 -0.064 0.000 1.326 6 F HN 0.834 nan 8.300 nan 0.000 0.456 7 T N -0.368 114.276 114.554 0.150 0.000 2.934 7 T HA 0.783 5.133 4.350 0.001 0.000 0.283 7 T C -1.016 173.722 174.700 0.063 0.000 1.005 7 T CA -0.754 61.357 62.100 0.020 0.000 1.041 7 T CB 1.666 70.537 68.868 0.005 0.000 1.042 7 T HN 0.745 nan 8.240 nan 0.000 0.505 8 V N 2.257 122.100 119.914 -0.118 0.000 2.447 8 V HA 0.445 4.565 4.120 0.001 0.000 0.292 8 V C -0.129 175.808 176.094 -0.263 0.000 1.021 8 V CA -1.039 61.125 62.300 -0.226 0.000 0.850 8 V CB 1.541 33.017 31.823 -0.579 0.000 1.005 8 V HN 1.062 nan 8.190 nan 0.000 0.426 9 K N 3.808 124.116 120.400 -0.155 0.000 2.284 9 K HA 0.511 4.831 4.320 0.001 0.000 0.287 9 K C 0.258 176.785 176.600 -0.122 0.000 1.081 9 K CA -0.173 56.041 56.287 -0.121 0.000 0.910 9 K CB 0.948 33.409 32.500 -0.066 0.000 1.088 9 K HN 0.804 nan 8.250 nan 0.000 0.478 10 T N 0.919 115.400 114.554 -0.122 0.000 2.922 10 T HA 0.262 4.613 4.350 0.001 0.000 0.285 10 T C 0.419 175.101 174.700 -0.030 0.000 1.005 10 T CA -0.641 61.417 62.100 -0.069 0.000 1.061 10 T CB 1.528 70.371 68.868 -0.041 0.000 1.007 10 T HN 0.704 nan 8.240 nan 0.000 0.502 11 E N 0.217 120.412 120.200 -0.008 0.000 2.413 11 E HA 0.244 4.594 4.350 0.001 0.000 0.203 11 E C 0.867 177.473 176.600 0.010 0.000 0.957 11 E CA -0.212 56.187 56.400 -0.001 0.000 0.950 11 E CB 0.605 30.306 29.700 0.001 0.000 0.957 11 E HN 0.378 nan 8.360 nan 0.000 0.497 12 R N 0.059 120.572 120.500 0.021 0.000 2.888 12 R HA 0.406 4.747 4.340 0.001 0.000 0.264 12 R C 0.641 176.964 176.300 0.039 0.000 1.045 12 R CA -0.647 55.470 56.100 0.028 0.000 0.962 12 R CB 1.287 31.605 30.300 0.030 0.000 1.210 12 R HN -0.094 nan 8.270 nan 0.000 0.479 13 R N 0.306 120.832 120.500 0.042 0.000 2.083 13 R HA -0.076 4.265 4.340 0.001 0.000 0.237 13 R C -0.139 176.212 176.300 0.086 0.000 1.137 13 R CA 1.606 57.744 56.100 0.063 0.000 0.951 13 R CB -0.005 30.329 30.300 0.057 0.000 0.851 13 R HN 0.242 nan 8.270 nan 0.000 0.434 14 L N 0.490 121.758 121.223 0.075 0.000 2.356 14 L HA 0.439 4.779 4.340 0.001 0.000 0.277 14 L C -0.896 176.020 176.870 0.077 0.000 0.996 14 L CA -0.159 54.732 54.840 0.085 0.000 0.822 14 L CB 1.968 44.076 42.059 0.081 0.000 1.256 14 L HN 0.134 nan 8.230 nan 0.000 0.413 15 Q N 2.096 121.952 119.800 0.093 0.000 2.438 15 Q HA 0.654 4.995 4.340 0.001 0.000 0.272 15 Q C -2.152 173.925 176.000 0.128 0.000 0.994 15 Q CA -0.570 55.291 55.803 0.096 0.000 0.887 15 Q CB 2.732 31.522 28.738 0.086 0.000 1.432 15 Q HN 0.398 nan 8.270 nan 0.000 0.392 16 V N 4.627 124.609 119.914 0.114 0.000 2.459 16 V HA 0.565 4.685 4.120 0.001 0.000 0.295 16 V C -0.538 175.636 176.094 0.134 0.000 1.029 16 V CA -0.525 61.854 62.300 0.132 0.000 0.874 16 V CB 1.510 33.392 31.823 0.099 0.000 0.985 16 V HN 0.675 nan 8.190 nan 0.000 0.438 17 L N 3.323 124.656 121.223 0.183 0.000 2.386 17 L HA 0.564 4.905 4.340 0.001 0.000 0.271 17 L C -0.660 176.305 176.870 0.157 0.000 0.993 17 L CA -0.701 54.227 54.840 0.147 0.000 0.819 17 L CB 2.226 44.360 42.059 0.125 0.000 1.294 17 L HN 0.507 nan 8.230 nan 0.000 0.414 18 D N 2.334 122.799 120.400 0.109 0.000 2.336 18 D HA 0.207 4.848 4.640 0.001 0.000 0.249 18 D C 0.393 176.750 176.300 0.094 0.000 1.213 18 D CA -0.139 53.921 54.000 0.100 0.000 0.870 18 D CB 1.608 42.451 40.800 0.072 0.000 1.076 18 D HN 0.323 nan 8.370 nan 0.000 0.483 19 V N 1.378 121.372 119.914 0.133 0.000 3.085 19 V HA 0.156 4.277 4.120 0.001 0.000 0.345 19 V C 1.498 177.631 176.094 0.064 0.000 1.397 19 V CA -0.182 62.186 62.300 0.112 0.000 1.165 19 V CB -0.155 31.848 31.823 0.300 0.000 1.153 19 V HN 0.379 nan 8.190 nan 0.000 0.495 20 T N 1.821 116.413 114.554 0.063 0.000 2.665 20 T HA -0.124 4.226 4.350 0.001 0.000 0.268 20 T C 2.037 176.734 174.700 -0.005 0.000 1.035 20 T CA 2.374 64.502 62.100 0.048 0.000 1.151 20 T CB -0.621 68.275 68.868 0.046 0.000 0.862 20 T HN 0.726 nan 8.240 nan 0.000 0.438 21 G N 1.901 110.678 108.800 -0.038 0.000 2.491 21 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 21 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 21 G C 1.585 176.404 174.900 -0.135 0.000 1.180 21 G CA 0.948 46.006 45.100 -0.070 0.000 0.774 21 G HN 0.452 nan 8.290 nan 0.000 0.562 22 K N -0.109 120.122 120.400 -0.281 0.000 2.097 22 K HA -0.022 4.299 4.320 0.001 0.000 0.206 22 K C 2.592 178.976 176.600 -0.359 0.000 1.049 22 K CA 1.068 57.037 56.287 -0.531 0.000 0.933 22 K CB -0.306 31.428 32.500 -1.276 0.000 0.717 22 K HN 0.250 nan 8.250 nan 0.000 0.442 23 V N 1.964 121.781 119.914 -0.161 0.000 2.307 23 V HA -0.221 3.899 4.120 0.001 0.000 0.245 23 V C 1.974 178.164 176.094 0.160 0.000 1.045 23 V CA 1.755 64.137 62.300 0.138 0.000 1.024 23 V CB -0.410 31.530 31.823 0.195 0.000 0.651 23 V HN 0.339 nan 8.190 nan 0.000 0.449 24 E N -0.306 119.933 120.200 0.065 0.000 2.153 24 E HA -0.250 4.101 4.350 0.001 0.000 0.194 24 E C 2.181 178.794 176.600 0.022 0.000 0.988 24 E CA 1.116 57.541 56.400 0.042 0.000 0.811 24 E CB -0.073 29.630 29.700 0.006 0.000 0.746 24 E HN 0.675 nan 8.360 nan 0.000 0.466 25 E N 0.371 120.579 120.200 0.013 0.000 2.023 25 E HA -0.220 4.131 4.350 0.001 0.000 0.196 25 E C 1.782 178.413 176.600 0.051 0.000 1.003 25 E CA 1.230 57.632 56.400 0.004 0.000 0.809 25 E CB -0.176 29.509 29.700 -0.026 0.000 0.755 25 E HN 0.302 nan 8.360 nan 0.000 0.449 26 W N 0.982 122.255 121.300 -0.045 0.000 2.325 26 W HA -0.224 4.437 4.660 0.001 0.000 0.299 26 W C 1.913 178.415 176.519 -0.028 0.000 1.215 26 W CA 1.090 58.433 57.345 -0.004 0.000 1.244 26 W CB -0.395 29.103 29.460 0.063 0.000 1.140 26 W HN 0.188 nan 8.180 nan 0.000 0.523 27 L N 0.489 121.716 121.223 0.007 0.000 2.265 27 L HA -0.149 4.191 4.340 0.001 0.000 0.215 27 L C 2.248 178.936 176.870 -0.303 0.000 1.117 27 L CA 2.147 56.857 54.840 -0.216 0.000 0.782 27 L CB -0.904 41.134 42.059 -0.035 0.000 0.914 27 L HN -0.094 nan 8.230 nan 0.000 0.441 28 S N -2.093 113.482 115.700 -0.208 0.000 2.470 28 S HA -0.057 4.414 4.470 0.001 0.000 0.222 28 S C 1.743 176.209 174.600 -0.222 0.000 1.024 28 S CA 0.894 58.980 58.200 -0.190 0.000 0.931 28 S CB -0.028 63.104 63.200 -0.113 0.000 0.791 28 S HN 0.694 nan 8.310 nan 0.000 0.513 29 T N -0.331 114.069 114.554 -0.255 0.000 3.098 29 T HA 0.058 4.408 4.350 0.001 0.000 0.266 29 T C 1.382 175.880 174.700 -0.337 0.000 1.145 29 T CA 0.688 62.640 62.100 -0.247 0.000 1.092 29 T CB -0.227 68.517 68.868 -0.206 0.000 0.908 29 T HN 0.159 nan 8.240 nan 0.000 0.526 30 V N 0.251 119.879 119.914 -0.477 0.000 2.922 30 V HA 0.430 4.551 4.120 0.001 0.000 0.242 30 V C 2.254 178.146 176.094 -0.336 0.000 1.094 30 V CA 0.579 62.584 62.300 -0.493 0.000 1.106 30 V CB -0.540 30.771 31.823 -0.852 0.000 0.799 30 V HN 0.667 nan 8.190 nan 0.000 0.474 31 G N 0.809 109.419 108.800 -0.317 0.000 2.153 31 G HA2 -0.199 3.761 3.960 0.001 0.000 0.252 31 G HA3 -0.199 3.761 3.960 0.001 0.000 0.252 31 G C 0.605 175.367 174.900 -0.231 0.000 0.994 31 G CA 0.131 45.099 45.100 -0.221 0.000 0.698 31 G HN 0.982 nan 8.290 nan 0.000 0.521 32 G N -1.351 107.193 108.800 -0.426 0.000 2.321 32 G HA2 0.471 4.431 3.960 0.001 0.000 0.237 32 G HA3 0.471 4.431 3.960 0.001 0.000 0.237 32 G C 0.971 175.767 174.900 -0.173 0.000 1.282 32 G CA 0.424 45.244 45.100 -0.468 0.000 0.886 32 G HN 0.834 nan 8.290 nan 0.000 0.528 33 V N 2.747 122.678 119.914 0.027 0.000 2.840 33 V HA 0.167 4.287 4.120 0.001 0.000 0.234 33 V C 0.649 176.799 176.094 0.093 0.000 1.159 33 V CA 0.593 62.914 62.300 0.035 0.000 1.194 33 V CB 0.092 31.931 31.823 0.028 0.000 0.971 33 V HN 0.650 nan 8.190 nan 0.000 0.494 34 N N 0.366 119.155 118.700 0.150 0.000 2.410 34 N HA 0.618 5.358 4.740 0.001 0.000 0.287 34 N C -0.187 175.415 175.510 0.153 0.000 1.044 34 N CA 0.697 53.824 53.050 0.128 0.000 0.881 34 N CB 2.618 41.144 38.487 0.064 0.000 1.405 34 N HN 0.460 nan 8.380 nan 0.000 0.490 35 G N 0.673 109.561 108.800 0.147 0.000 2.360 35 G HA2 0.308 4.269 3.960 0.001 0.000 0.276 35 G HA3 0.308 4.269 3.960 0.001 0.000 0.276 35 G C -2.049 172.887 174.900 0.060 0.000 1.256 35 G CA -0.674 44.434 45.100 0.012 0.000 0.890 35 G HN 0.305 nan 8.290 nan 0.000 0.486 36 L N 0.225 121.419 121.223 -0.047 0.000 2.381 36 L HA 0.729 5.070 4.340 0.001 0.000 0.268 36 L C -0.990 175.973 176.870 0.155 0.000 0.997 36 L CA -0.928 53.946 54.840 0.057 0.000 0.818 36 L CB 2.074 44.132 42.059 -0.002 0.000 1.310 36 L HN 0.578 nan 8.230 nan 0.000 0.416 37 L N 3.419 124.787 121.223 0.242 0.000 2.329 37 L HA 0.665 5.006 4.340 0.001 0.000 0.279 37 L C -0.941 176.050 176.870 0.202 0.000 1.014 37 L CA -0.271 54.761 54.840 0.320 0.000 0.814 37 L CB 1.907 44.166 42.059 0.335 0.000 1.257 37 L HN 0.274 nan 8.230 nan 0.000 0.424 38 V N 5.796 125.830 119.914 0.200 0.000 2.378 38 V HA 0.468 4.588 4.120 0.001 0.000 0.288 38 V C -0.458 175.777 176.094 0.234 0.000 1.016 38 V CA -0.667 61.725 62.300 0.153 0.000 0.840 38 V CB 1.655 33.507 31.823 0.049 0.000 0.994 38 V HN 0.544 nan 8.190 nan 0.000 0.431 39 V N 6.960 126.993 119.914 0.199 0.000 2.370 39 V HA 0.600 4.720 4.120 0.001 0.000 0.283 39 V C -0.659 175.565 176.094 0.216 0.000 1.023 39 V CA -0.522 61.876 62.300 0.163 0.000 0.857 39 V CB 0.901 32.797 31.823 0.122 0.000 0.985 39 V HN 0.887 nan 8.190 nan 0.000 0.443 40 Y N 3.624 123.874 120.300 -0.083 0.000 2.571 40 Y HA 0.843 5.394 4.550 0.001 0.000 0.341 40 Y C -0.770 175.053 175.900 -0.129 0.000 1.076 40 Y CA -1.919 56.124 58.100 -0.094 0.000 1.029 40 Y CB 1.618 40.025 38.460 -0.089 0.000 1.308 40 Y HN 0.453 nan 8.280 nan 0.000 0.461 41 V N 0.374 120.243 119.914 -0.076 0.000 2.555 41 V HA 0.675 4.795 4.120 0.001 0.000 0.302 41 V C -2.457 173.522 176.094 -0.193 0.000 1.038 41 V CA -2.257 59.931 62.300 -0.185 0.000 0.887 41 V CB 1.998 33.784 31.823 -0.062 0.000 0.991 41 V HN 0.819 nan 8.190 nan 0.000 0.434 42 P HA 0.159 nan 4.420 nan 0.000 0.255 42 P C -0.125 176.985 177.300 -0.316 0.000 1.301 42 P CA 0.282 63.199 63.100 -0.305 0.000 0.817 42 P CB -0.130 31.368 31.700 -0.337 0.000 1.259 43 H N 0.167 119.217 119.070 -0.033 0.000 2.467 43 H HA 0.186 4.743 4.556 0.001 0.000 0.331 43 H C 1.454 176.740 175.328 -0.069 0.000 1.120 43 H CA 0.220 56.242 56.048 -0.042 0.000 1.270 43 H CB 1.323 31.066 29.762 -0.032 0.000 1.466 43 H HN -0.013 nan 8.280 nan 0.000 0.504 44 T N -2.037 112.552 114.554 0.058 0.000 3.065 44 T HA -0.062 4.289 4.350 0.001 0.000 0.252 44 T C 1.186 175.782 174.700 -0.173 0.000 1.099 44 T CA 0.626 62.723 62.100 -0.005 0.000 1.063 44 T CB -0.173 68.762 68.868 0.111 0.000 0.948 44 T HN 0.611 nan 8.240 nan 0.000 0.506 45 T N -0.945 113.479 114.554 -0.217 0.000 3.296 45 T HA 0.775 5.125 4.350 0.001 0.000 0.285 45 T C 0.043 174.609 174.700 -0.224 0.000 1.014 45 T CA -0.208 61.675 62.100 -0.361 0.000 0.920 45 T CB 0.130 68.725 68.868 -0.455 0.000 1.143 45 T HN 0.569 nan 8.240 nan 0.000 0.522 46 A N 0.326 123.048 122.820 -0.164 0.000 2.593 46 A HA 1.036 5.356 4.320 0.001 0.000 0.290 46 A C -0.963 176.456 177.584 -0.276 0.000 1.126 46 A CA -0.636 51.263 52.037 -0.230 0.000 0.695 46 A CB 1.330 20.201 19.000 -0.216 0.000 1.290 46 A HN 1.077 nan 8.150 nan 0.000 0.414 47 A N -0.859 121.703 122.820 -0.430 0.000 2.588 47 A HA 0.868 5.189 4.320 0.001 0.000 0.290 47 A C -1.461 175.886 177.584 -0.396 0.000 1.136 47 A CA -0.050 51.800 52.037 -0.313 0.000 0.681 47 A CB 1.062 19.953 19.000 -0.183 0.000 1.282 47 A HN 2.279 nan 8.150 nan 0.000 0.421 48 V N -0.437 119.352 119.914 -0.209 0.000 2.709 48 V HA 0.882 5.002 4.120 0.001 0.000 0.308 48 V C -0.328 175.739 176.094 -0.045 0.000 1.062 48 V CA 0.323 62.544 62.300 -0.131 0.000 0.901 48 V CB 1.368 33.151 31.823 -0.066 0.000 1.003 48 V HN 2.251 nan 8.190 nan 0.000 0.425 49 A N 4.891 127.707 122.820 -0.006 0.000 2.527 49 A HA 0.931 5.252 4.320 0.001 0.000 0.293 49 A C -1.482 176.129 177.584 0.045 0.000 1.117 49 A CA -0.632 51.417 52.037 0.021 0.000 0.723 49 A CB 2.316 21.331 19.000 0.025 0.000 1.313 49 A HN 1.189 nan 8.150 nan 0.000 0.411 50 V N 2.375 122.318 119.914 0.048 0.000 2.409 50 V HA 0.593 4.714 4.120 0.001 0.000 0.291 50 V C -0.109 176.020 176.094 0.058 0.000 1.020 50 V CA -0.460 61.875 62.300 0.058 0.000 0.848 50 V CB 1.093 32.950 31.823 0.056 0.000 0.990 50 V HN 0.946 nan 8.190 nan 0.000 0.430 51 N N 2.380 121.121 118.700 0.068 0.000 3.441 51 N HA 0.193 4.933 4.740 0.001 0.000 0.313 51 N C -1.342 174.222 175.510 0.090 0.000 1.526 51 N CA -0.650 52.443 53.050 0.071 0.000 0.871 51 N CB 1.850 40.367 38.487 0.050 0.000 1.779 51 N HN 0.710 nan 8.380 nan 0.000 0.529 52 E N 0.316 120.570 120.200 0.090 0.000 2.289 52 E HA 0.456 4.807 4.350 0.001 0.000 0.278 52 E C -0.472 176.176 176.600 0.081 0.000 1.032 52 E CA -0.285 56.181 56.400 0.109 0.000 0.854 52 E CB 0.816 30.572 29.700 0.093 0.000 1.046 52 E HN 0.514 nan 8.360 nan 0.000 0.409 53 A N 5.387 128.263 122.820 0.093 0.000 3.105 53 A HA 0.044 4.364 4.320 0.001 0.000 0.272 53 A C 0.188 177.807 177.584 0.058 0.000 1.466 53 A CA -0.246 51.835 52.037 0.074 0.000 1.101 53 A CB -0.132 18.915 19.000 0.079 0.000 1.065 53 A HN 0.571 nan 8.150 nan 0.000 0.643 54 E N 1.644 121.868 120.200 0.041 0.000 2.259 54 E HA 0.159 4.510 4.350 0.001 0.000 0.281 54 E C -1.546 175.066 176.600 0.020 0.000 1.037 54 E CA -2.066 54.346 56.400 0.021 0.000 0.854 54 E CB 1.173 30.869 29.700 -0.006 0.000 1.051 54 E HN 0.236 nan 8.360 nan 0.000 0.409 55 P HA -0.194 nan 4.420 nan 0.000 0.216 55 P C 0.911 178.221 177.300 0.017 0.000 1.157 55 P CA 1.448 64.560 63.100 0.021 0.000 0.880 55 P CB 0.221 31.932 31.700 0.017 0.000 0.791 56 R N -1.020 119.484 120.500 0.008 0.000 2.075 56 R HA -0.050 4.290 4.340 0.001 0.000 0.232 56 R C 2.512 178.817 176.300 0.007 0.000 1.126 56 R CA 0.754 56.858 56.100 0.006 0.000 0.963 56 R CB -1.166 29.132 30.300 -0.003 0.000 0.858 56 R HN 0.135 nan 8.270 nan 0.000 0.435 57 L N 0.754 121.978 121.223 0.001 0.000 2.079 57 L HA -0.134 4.207 4.340 0.001 0.000 0.210 57 L C 1.951 178.832 176.870 0.018 0.000 1.081 57 L CA 1.768 56.608 54.840 -0.001 0.000 0.752 57 L CB -0.222 41.832 42.059 -0.009 0.000 0.896 57 L HN 0.171 nan 8.230 nan 0.000 0.433 58 M N -1.120 118.497 119.600 0.029 0.000 2.213 58 M HA -0.191 4.289 4.480 0.001 0.000 0.263 58 M C 2.098 178.429 176.300 0.051 0.000 1.062 58 M CA 1.579 56.907 55.300 0.046 0.000 1.105 58 M CB -0.367 32.263 32.600 0.050 0.000 1.385 58 M HN 0.292 nan 8.290 nan 0.000 0.417 59 E N 0.413 120.638 120.200 0.041 0.000 2.072 59 E HA -0.186 4.164 4.350 0.001 0.000 0.191 59 E C 1.548 178.181 176.600 0.055 0.000 0.985 59 E CA 1.063 57.489 56.400 0.044 0.000 0.801 59 E CB -0.034 29.685 29.700 0.032 0.000 0.750 59 E HN 0.456 nan 8.360 nan 0.000 0.452 60 D N 0.659 121.086 120.400 0.046 0.000 2.144 60 D HA -0.134 4.506 4.640 0.001 0.000 0.199 60 D C 1.940 178.301 176.300 0.101 0.000 0.984 60 D CA 0.779 54.812 54.000 0.055 0.000 0.834 60 D CB -0.140 40.669 40.800 0.014 0.000 0.955 60 D HN 0.217 nan 8.370 nan 0.000 0.465 61 I N 0.418 121.042 120.570 0.090 0.000 2.361 61 I HA -0.207 3.963 4.170 0.001 0.000 0.251 61 I C 2.317 178.547 176.117 0.187 0.000 1.133 61 I CA 0.469 61.859 61.300 0.150 0.000 1.413 61 I CB 0.022 38.084 38.000 0.104 0.000 1.073 61 I HN -0.102 nan 8.210 nan 0.000 0.424 62 V N 0.502 120.491 119.914 0.126 0.000 2.379 62 V HA -0.234 3.886 4.120 0.001 0.000 0.245 62 V C 2.485 178.644 176.094 0.108 0.000 1.044 62 V CA 1.864 64.228 62.300 0.106 0.000 1.036 62 V CB -0.413 31.457 31.823 0.079 0.000 0.664 62 V HN 0.365 nan 8.190 nan 0.000 0.453 63 E N 0.165 120.433 120.200 0.113 0.000 2.077 63 E HA -0.242 4.109 4.350 0.001 0.000 0.193 63 E C 1.902 178.592 176.600 0.149 0.000 0.989 63 E CA 1.501 57.965 56.400 0.106 0.000 0.800 63 E CB -0.474 29.283 29.700 0.094 0.000 0.746 63 E HN 0.494 nan 8.360 nan 0.000 0.452 64 F N 0.663 120.630 119.950 0.028 0.000 2.095 64 F HA -0.198 4.330 4.527 0.001 0.000 0.298 64 F C 1.865 177.689 175.800 0.039 0.000 1.104 64 F CA 1.343 59.361 58.000 0.030 0.000 1.232 64 F CB -0.345 38.670 39.000 0.025 0.000 0.987 64 F HN 0.059 nan 8.300 nan 0.000 0.475 65 I N 0.546 121.114 120.570 -0.002 0.000 2.179 65 I HA -0.269 3.901 4.170 0.001 0.000 0.242 65 I C 2.631 178.716 176.117 -0.054 0.000 1.088 65 I CA 1.421 62.661 61.300 -0.100 0.000 1.357 65 I CB -1.365 36.652 38.000 0.028 0.000 1.051 65 I HN 0.217 nan 8.210 nan 0.000 0.409 66 R N 0.808 121.313 120.500 0.009 0.000 2.103 66 R HA -0.220 4.120 4.340 0.001 0.000 0.242 66 R C 2.177 178.478 176.300 0.002 0.000 1.142 66 R CA 1.775 57.882 56.100 0.012 0.000 0.960 66 R CB -0.075 30.235 30.300 0.015 0.000 0.858 66 R HN 0.417 nan 8.270 nan 0.000 0.439 67 E N 0.094 120.283 120.200 -0.018 0.000 2.038 67 E HA -0.204 4.146 4.350 0.001 0.000 0.195 67 E C 2.091 178.667 176.600 -0.040 0.000 1.000 67 E CA 1.530 57.918 56.400 -0.021 0.000 0.803 67 E CB -0.044 29.652 29.700 -0.007 0.000 0.750 67 E HN 0.342 nan 8.360 nan 0.000 0.448 68 L N 0.123 121.264 121.223 -0.137 0.000 2.044 68 L HA -0.115 4.226 4.340 0.001 0.000 0.205 68 L C 2.784 179.670 176.870 0.028 0.000 1.075 68 L CA 1.641 56.407 54.840 -0.123 0.000 0.747 68 L CB -0.608 41.260 42.059 -0.317 0.000 0.903 68 L HN 0.328 nan 8.230 nan 0.000 0.435 69 T N -4.112 110.468 114.554 0.045 0.000 3.057 69 T HA 0.030 4.380 4.350 0.001 0.000 0.254 69 T C 0.644 175.580 174.700 0.394 0.000 1.094 69 T CA -0.303 61.889 62.100 0.153 0.000 1.088 69 T CB -0.045 68.868 68.868 0.076 0.000 0.934 69 T HN 0.154 nan 8.240 nan 0.000 0.497 70 K N 1.609 122.174 120.400 0.275 0.000 4.868 70 K HA -0.089 4.232 4.320 0.001 0.000 0.314 70 K C -2.886 173.889 176.600 0.292 0.000 0.932 70 K CA -0.066 56.373 56.287 0.254 0.000 0.998 70 K CB -1.168 31.488 32.500 0.259 0.000 1.704 70 K HN 0.369 nan 8.250 nan 0.000 0.426 71 P HA 0.002 nan 4.420 nan 0.000 0.266 71 P C 0.968 178.264 177.300 -0.007 0.000 1.215 71 P CA 1.279 64.232 63.100 -0.245 0.000 0.763 71 P CB 1.008 32.306 31.700 -0.672 0.000 0.806 72 G N 2.285 111.168 108.800 0.138 0.000 2.179 72 G HA2 -0.185 3.775 3.960 0.001 0.000 0.260 72 G HA3 -0.185 3.775 3.960 0.001 0.000 0.260 72 G C 0.658 175.598 174.900 0.067 0.000 0.977 72 G CA -0.106 45.057 45.100 0.106 0.000 0.641 72 G HN 0.858 nan 8.290 nan 0.000 0.533 73 G N 0.232 109.074 108.800 0.070 0.000 2.611 73 G HA2 0.539 4.500 3.960 0.001 0.000 0.273 73 G HA3 0.539 4.500 3.960 0.001 0.000 0.273 73 G C -1.396 173.278 174.900 -0.377 0.000 1.305 73 G CA -0.174 44.806 45.100 -0.200 0.000 1.010 73 G HN 0.278 nan 8.290 nan 0.000 0.509 74 P HA 0.079 nan 4.420 nan 0.000 0.249 74 P C -1.238 175.764 177.300 -0.497 0.000 1.737 74 P CA 0.064 62.915 63.100 -0.416 0.000 1.128 74 P CB -0.357 31.135 31.700 -0.346 0.000 1.942 75 W N 1.873 123.201 121.300 0.045 0.000 2.529 75 W HA 0.386 5.047 4.660 0.001 0.000 0.321 75 W C 1.390 177.947 176.519 0.063 0.000 1.047 75 W CA -0.961 56.421 57.345 0.062 0.000 1.216 75 W CB 1.774 31.292 29.460 0.097 0.000 1.357 75 W HN 0.079 nan 8.180 nan 0.000 0.489 76 K N 0.368 120.956 120.400 0.312 0.000 2.209 76 K HA -0.244 4.076 4.320 0.001 0.000 0.204 76 K C 1.584 178.298 176.600 0.190 0.000 1.048 76 K CA 1.362 57.761 56.287 0.187 0.000 0.940 76 K CB -0.100 32.486 32.500 0.145 0.000 0.729 76 K HN 0.482 nan 8.250 nan 0.000 0.451 77 H N 1.213 120.363 119.070 0.134 0.000 2.518 77 H HA -0.037 4.520 4.556 0.001 0.000 0.289 77 H C 1.409 176.794 175.328 0.095 0.000 1.051 77 H CA 1.081 57.170 56.048 0.069 0.000 1.280 77 H CB -0.050 29.718 29.762 0.010 0.000 1.380 77 H HN 0.142 nan 8.280 nan 0.000 0.566 78 N N 0.135 118.910 118.700 0.126 0.000 2.192 78 N HA -0.159 4.582 4.740 0.001 0.000 0.188 78 N C 1.994 177.492 175.510 -0.019 0.000 1.013 78 N CA 1.026 54.115 53.050 0.066 0.000 0.863 78 N CB -0.381 38.176 38.487 0.117 0.000 0.990 78 N HN 0.476 nan 8.380 nan 0.000 0.430 79 L N -0.337 120.872 121.223 -0.022 0.000 2.131 79 L HA -0.108 4.233 4.340 0.001 0.000 0.210 79 L C 1.575 178.398 176.870 -0.078 0.000 1.092 79 L CA 1.009 55.829 54.840 -0.032 0.000 0.759 79 L CB 0.083 42.136 42.059 -0.010 0.000 0.903 79 L HN -0.037 nan 8.230 nan 0.000 0.435 80 V N -1.420 118.389 119.914 -0.174 0.000 2.492 80 V HA 0.064 4.184 4.120 0.001 0.000 0.241 80 V C 0.682 176.633 176.094 -0.238 0.000 1.041 80 V CA 1.115 63.279 62.300 -0.228 0.000 1.057 80 V CB -0.060 31.588 31.823 -0.292 0.000 0.711 80 V HN 0.445 nan 8.190 nan 0.000 0.468 81 D N -1.909 118.279 120.400 -0.352 0.000 2.825 81 D HA 0.286 4.927 4.640 0.001 0.000 0.327 81 D C -0.191 176.075 176.300 -0.056 0.000 1.277 81 D CA 0.373 54.273 54.000 -0.167 0.000 0.950 81 D CB 2.346 43.082 40.800 -0.107 0.000 1.438 81 D HN -0.064 nan 8.370 nan 0.000 0.526 82 V N -0.216 119.733 119.914 0.059 0.000 3.276 82 V HA 0.359 4.480 4.120 0.001 0.000 0.319 82 V C 0.321 176.552 176.094 0.229 0.000 1.427 82 V CA -0.060 62.317 62.300 0.129 0.000 1.102 82 V CB -0.452 31.429 31.823 0.097 0.000 1.020 82 V HN 0.443 nan 8.190 nan 0.000 0.456 83 N N 0.862 119.712 118.700 0.249 0.000 2.321 83 N HA 0.403 5.144 4.740 0.001 0.000 0.242 83 N C 1.218 176.813 175.510 0.141 0.000 1.141 83 N CA 0.369 53.521 53.050 0.171 0.000 0.864 83 N CB 0.664 39.157 38.487 0.010 0.000 1.100 83 N HN 0.349 nan 8.380 nan 0.000 0.510 84 A N 1.739 124.758 122.820 0.332 0.000 1.903 84 A HA -0.318 4.003 4.320 0.001 0.000 0.219 84 A C 2.044 179.500 177.584 -0.214 0.000 1.191 84 A CA 1.937 54.040 52.037 0.111 0.000 0.638 84 A CB -1.329 17.709 19.000 0.064 0.000 0.823 84 A HN 0.738 nan 8.150 nan 0.000 0.451 85 H N -0.828 118.160 119.070 -0.137 0.000 2.422 85 H HA -0.009 4.548 4.556 0.001 0.000 0.298 85 H C 2.040 177.286 175.328 -0.138 0.000 1.098 85 H CA 1.753 57.710 56.048 -0.153 0.000 1.315 85 H CB -0.884 28.896 29.762 0.031 0.000 1.382 85 H HN 0.421 nan 8.280 nan 0.000 0.523 86 A N 2.088 124.253 122.820 -1.093 0.000 1.929 86 A HA -0.138 4.182 4.320 0.001 0.000 0.216 86 A C 2.194 179.508 177.584 -0.450 0.000 1.176 86 A CA 1.022 52.629 52.037 -0.717 0.000 0.628 86 A CB -0.694 17.881 19.000 -0.709 0.000 0.816 86 A HN 0.526 nan 8.150 nan 0.000 0.444 87 H N 0.028 118.885 119.070 -0.355 0.000 2.353 87 H HA -0.045 4.512 4.556 0.001 0.000 0.300 87 H C 2.076 177.237 175.328 -0.278 0.000 1.090 87 H CA 1.668 57.542 56.048 -0.291 0.000 1.327 87 H CB -0.292 29.263 29.762 -0.344 0.000 1.383 87 H HN 0.412 nan 8.280 nan 0.000 0.508 88 L N -0.202 120.894 121.223 -0.211 0.000 2.046 88 L HA -0.095 4.245 4.340 0.001 0.000 0.208 88 L C 2.894 179.663 176.870 -0.168 0.000 1.077 88 L CA 1.161 55.855 54.840 -0.243 0.000 0.747 88 L CB -0.827 41.001 42.059 -0.385 0.000 0.896 88 L HN 0.284 nan 8.230 nan 0.000 0.432 89 G N 0.147 108.850 108.800 -0.161 0.000 2.418 89 G HA2 -0.326 3.635 3.960 0.001 0.000 0.217 89 G HA3 -0.326 3.635 3.960 0.001 0.000 0.217 89 G C 1.444 176.281 174.900 -0.105 0.000 1.158 89 G CA 0.863 45.894 45.100 -0.116 0.000 0.771 89 G HN 0.400 nan 8.290 nan 0.000 0.545 90 N N 1.293 119.916 118.700 -0.128 0.000 2.166 90 N HA -0.168 4.572 4.740 0.001 0.000 0.186 90 N C 2.342 177.804 175.510 -0.080 0.000 1.019 90 N CA 2.378 55.362 53.050 -0.110 0.000 0.856 90 N CB -0.645 37.768 38.487 -0.123 0.000 0.993 90 N HN 0.368 nan 8.380 nan 0.000 0.426 91 T N -0.769 113.735 114.554 -0.082 0.000 2.915 91 T HA -0.075 4.275 4.350 0.001 0.000 0.269 91 T C 1.958 176.627 174.700 -0.050 0.000 1.071 91 T CA 1.241 63.301 62.100 -0.065 0.000 1.132 91 T CB -0.532 68.291 68.868 -0.075 0.000 0.878 91 T HN 0.457 nan 8.240 nan 0.000 0.479 92 I N -2.969 117.572 120.570 -0.050 0.000 4.018 92 I HA 0.467 4.638 4.170 0.001 0.000 0.337 92 I C 1.612 177.728 176.117 -0.003 0.000 1.327 92 I CA -0.283 61.003 61.300 -0.022 0.000 1.100 92 I CB -0.160 37.830 38.000 -0.018 0.000 1.025 92 I HN 0.106 nan 8.210 nan 0.000 0.396 93 I N 1.619 122.179 120.570 -0.017 0.000 2.810 93 I HA 0.414 4.584 4.170 0.001 0.000 0.262 93 I C 1.141 177.248 176.117 -0.017 0.000 1.131 93 I CA 0.935 62.233 61.300 -0.004 0.000 1.453 93 I CB 0.146 38.136 38.000 -0.016 0.000 1.161 93 I HN 0.449 nan 8.210 nan 0.000 0.444 94 G N 2.099 110.877 108.800 -0.035 0.000 2.617 94 G HA2 -0.132 3.828 3.960 0.001 0.000 0.686 94 G HA3 -0.132 3.828 3.960 0.001 0.000 0.686 94 G C -0.841 174.031 174.900 -0.047 0.000 1.214 94 G CA -0.113 44.967 45.100 -0.033 0.000 0.796 94 G HN 0.342 nan 8.290 nan 0.000 0.654 95 D N -1.560 118.819 120.400 -0.036 0.000 2.479 95 D HA 0.439 5.080 4.640 0.001 0.000 0.218 95 D C 0.805 177.113 176.300 0.012 0.000 1.177 95 D CA 0.608 54.587 54.000 -0.036 0.000 0.830 95 D CB 0.453 41.233 40.800 -0.033 0.000 1.014 95 D HN 1.303 nan 8.370 nan 0.000 0.503 96 S N -1.033 114.678 115.700 0.018 0.000 2.537 96 S HA 0.749 5.220 4.470 0.001 0.000 0.271 96 S C -1.143 173.478 174.600 0.034 0.000 1.148 96 S CA -1.107 57.127 58.200 0.056 0.000 0.868 96 S CB 2.827 66.051 63.200 0.040 0.000 1.115 96 S HN 0.164 nan 8.310 nan 0.000 0.461 97 R N 1.098 121.632 120.500 0.056 0.000 2.604 97 R HA 0.734 5.074 4.340 0.001 0.000 0.281 97 R C -2.146 174.190 176.300 0.060 0.000 1.020 97 R CA -0.584 55.544 56.100 0.048 0.000 0.899 97 R CB 1.678 32.011 30.300 0.055 0.000 1.205 97 R HN 0.688 nan 8.270 nan 0.000 0.450 98 V N 5.929 125.870 119.914 0.044 0.000 2.427 98 V HA 0.552 4.673 4.120 0.001 0.000 0.286 98 V C -0.075 176.056 176.094 0.062 0.000 1.034 98 V CA -0.512 61.819 62.300 0.051 0.000 0.893 98 V CB 1.425 33.264 31.823 0.025 0.000 0.982 98 V HN 0.661 nan 8.190 nan 0.000 0.452 99 I N 6.653 127.274 120.570 0.086 0.000 2.468 99 I HA 0.385 4.556 4.170 0.001 0.000 0.285 99 I C -2.586 173.592 176.117 0.101 0.000 1.039 99 I CA -2.021 59.331 61.300 0.087 0.000 1.074 99 I CB 2.423 40.483 38.000 0.101 0.000 1.228 99 I HN 0.418 nan 8.210 nan 0.000 0.436 100 P HA 0.097 nan 4.420 nan 0.000 0.269 100 P C -0.775 176.585 177.300 0.101 0.000 1.215 100 P CA -0.146 63.004 63.100 0.082 0.000 0.780 100 P CB 0.783 32.515 31.700 0.053 0.000 0.898 101 V N 3.646 123.639 119.914 0.131 0.000 2.407 101 V HA 0.310 4.431 4.120 0.001 0.000 0.291 101 V C -0.231 175.922 176.094 0.098 0.000 1.018 101 V CA -0.474 61.903 62.300 0.127 0.000 0.842 101 V CB 1.907 33.858 31.823 0.214 0.000 0.996 101 V HN 0.201 nan 8.190 nan 0.000 0.426 102 V N 2.982 122.929 119.914 0.056 0.000 2.483 102 V HA 0.725 4.845 4.120 0.001 0.000 0.297 102 V C 0.887 176.994 176.094 0.023 0.000 1.027 102 V CA -0.037 62.287 62.300 0.040 0.000 0.855 102 V CB 1.277 33.117 31.823 0.028 0.000 0.995 102 V HN 1.128 nan 8.190 nan 0.000 0.424 103 G N 3.326 112.139 108.800 0.022 0.000 2.323 103 G HA2 0.073 4.034 3.960 0.001 0.000 0.292 103 G HA3 0.073 4.034 3.960 0.001 0.000 0.292 103 G C 1.229 176.127 174.900 -0.003 0.000 1.040 103 G CA 0.806 45.910 45.100 0.008 0.000 0.942 103 G HN 2.409 nan 8.290 nan 0.000 0.506 104 G N -1.501 107.296 108.800 -0.004 0.000 2.189 104 G HA2 -0.328 3.632 3.960 0.001 0.000 0.267 104 G HA3 -0.328 3.632 3.960 0.001 0.000 0.267 104 G C 0.498 175.381 174.900 -0.030 0.000 0.975 104 G CA 1.035 46.117 45.100 -0.030 0.000 0.644 104 G HN 1.071 nan 8.290 nan 0.000 0.537 105 R N -0.155 120.338 120.500 -0.012 0.000 2.207 105 R HA 0.507 4.848 4.340 0.001 0.000 0.334 105 R C 0.089 176.392 176.300 0.004 0.000 1.013 105 R CA -0.887 55.207 56.100 -0.011 0.000 0.858 105 R CB 1.156 31.448 30.300 -0.013 0.000 1.094 105 R HN 0.193 nan 8.270 nan 0.000 0.457 106 L N 2.699 123.925 121.223 0.004 0.000 2.477 106 L HA 0.003 4.344 4.340 0.001 0.000 0.272 106 L C 0.477 177.359 176.870 0.020 0.000 1.157 106 L CA 0.851 55.707 54.840 0.027 0.000 0.889 106 L CB 1.167 43.244 42.059 0.031 0.000 1.158 106 L HN 0.507 nan 8.230 nan 0.000 0.473 107 S N 6.282 122.002 115.700 0.032 0.000 4.085 107 S HA 0.299 4.769 4.470 0.001 0.000 0.189 107 S C -0.001 174.608 174.600 0.015 0.000 1.392 107 S CA -0.489 57.722 58.200 0.019 0.000 0.972 107 S CB -1.127 62.090 63.200 0.028 0.000 1.482 107 S HN 0.534 nan 8.310 nan 0.000 0.446 108 L N 2.114 123.338 121.223 0.002 0.000 2.343 108 L HA 0.574 4.915 4.340 0.001 0.000 0.275 108 L C 1.286 178.134 176.870 -0.038 0.000 1.056 108 L CA -0.954 53.884 54.840 -0.003 0.000 0.804 108 L CB 1.231 43.291 42.059 0.002 0.000 1.203 108 L HN 0.464 nan 8.230 nan 0.000 0.440 109 G N 0.471 109.250 108.800 -0.036 0.000 2.684 109 G HA2 0.149 4.109 3.960 0.001 0.000 0.255 109 G HA3 0.149 4.109 3.960 0.001 0.000 0.255 109 G C 0.851 175.638 174.900 -0.190 0.000 1.219 109 G CA -0.195 44.856 45.100 -0.081 0.000 0.901 109 G HN 0.717 nan 8.290 nan 0.000 0.548 110 T N -0.043 114.289 114.554 -0.370 0.000 2.699 110 T HA -0.178 4.173 4.350 0.001 0.000 0.268 110 T C 1.481 175.679 174.700 -0.836 0.000 1.036 110 T CA 2.015 63.656 62.100 -0.766 0.000 1.147 110 T CB -0.200 67.907 68.868 -1.267 0.000 0.862 110 T HN 0.652 nan 8.240 nan 0.000 0.446 111 W N 1.400 122.707 121.300 0.011 0.000 3.239 111 W HA 0.372 5.031 4.660 -0.002 0.000 0.348 111 W C 0.635 177.163 176.519 0.015 0.000 1.183 111 W CA -0.907 56.445 57.345 0.011 0.000 1.819 111 W CB -0.085 29.379 29.460 0.007 0.000 1.091 111 W HN 0.090 nan 8.180 nan 0.000 0.629 112 Q N 1.879 121.741 119.800 0.102 0.000 2.286 112 Q HA 0.366 4.706 4.340 0.001 0.000 0.257 112 Q C 0.363 176.405 176.000 0.071 0.000 0.941 112 Q CA 0.120 55.975 55.803 0.087 0.000 0.912 112 Q CB 0.984 29.752 28.738 0.051 0.000 1.192 112 Q HN -0.138 nan 8.270 nan 0.000 0.410 113 R N 1.840 122.389 120.500 0.083 0.000 2.808 113 R HA 0.515 4.855 4.340 0.001 0.000 0.272 113 R C -0.761 175.589 176.300 0.084 0.000 0.995 113 R CA -0.921 55.226 56.100 0.078 0.000 0.917 113 R CB 1.290 31.640 30.300 0.085 0.000 1.217 113 R HN 0.614 nan 8.270 nan 0.000 0.471 114 I N 3.358 123.984 120.570 0.094 0.000 2.301 114 I HA 0.251 4.421 4.170 0.001 0.000 0.292 114 I C -0.016 176.181 176.117 0.133 0.000 1.046 114 I CA -0.193 61.175 61.300 0.113 0.000 1.282 114 I CB 0.419 38.502 38.000 0.137 0.000 1.409 114 I HN 0.124 nan 8.210 nan 0.000 0.484 115 L N 6.769 128.064 121.223 0.120 0.000 2.296 115 L HA 0.429 4.769 4.340 0.001 0.000 0.286 115 L C -0.412 176.548 176.870 0.149 0.000 1.023 115 L CA -0.605 54.317 54.840 0.136 0.000 0.812 115 L CB 1.317 43.435 42.059 0.098 0.000 1.223 115 L HN 0.432 nan 8.230 nan 0.000 0.421 116 F N 4.180 124.172 119.950 0.070 0.000 2.420 116 F HA 0.419 4.946 4.527 0.000 0.000 0.352 116 F C -0.189 175.637 175.800 0.043 0.000 1.108 116 F CA -0.331 57.703 58.000 0.057 0.000 1.162 116 F CB 1.076 40.116 39.000 0.066 0.000 1.118 116 F HN 0.062 nan 8.300 nan 0.000 0.510 117 V N 5.867 125.588 119.914 -0.322 0.000 2.313 117 V HA 0.223 4.344 4.120 0.001 0.000 0.278 117 V C -0.471 175.520 176.094 -0.173 0.000 1.017 117 V CA -0.753 61.478 62.300 -0.116 0.000 0.823 117 V CB 1.008 32.758 31.823 -0.122 0.000 1.010 117 V HN 0.683 nan 8.190 nan 0.000 0.443 118 E N 4.497 124.775 120.200 0.130 0.000 2.259 118 E HA 0.474 4.825 4.350 0.001 0.000 0.281 118 E C 0.151 176.791 176.600 0.068 0.000 1.027 118 E CA 0.004 56.510 56.400 0.177 0.000 0.838 118 E CB 1.450 31.326 29.700 0.293 0.000 1.066 118 E HN 0.630 nan 8.360 nan 0.000 0.401 119 M N 2.620 122.225 119.600 0.009 0.000 2.289 119 M HA 0.223 4.704 4.480 0.001 0.000 0.335 119 M C -0.219 176.108 176.300 0.044 0.000 0.961 119 M CA 0.037 55.353 55.300 0.025 0.000 1.018 119 M CB 0.875 33.431 32.600 -0.072 0.000 1.678 119 M HN 0.350 nan 8.290 nan 0.000 0.589 120 D N 0.773 121.173 120.400 0.000 0.000 2.992 120 D HA 0.275 4.915 4.640 0.001 0.000 0.372 120 D C 0.120 176.425 176.300 0.009 0.000 1.374 120 D CA 0.022 54.024 54.000 0.004 0.000 0.769 120 D CB 0.482 41.228 40.800 -0.091 0.000 1.215 120 D HN 0.215 nan 8.370 nan 0.000 0.473 121 G N 0.660 109.480 108.800 0.033 0.000 2.543 121 G HA2 0.527 4.488 3.960 0.001 0.000 0.290 121 G HA3 0.527 4.488 3.960 0.001 0.000 0.290 121 G C -2.452 172.459 174.900 0.019 0.000 1.310 121 G CA -1.176 43.935 45.100 0.018 0.000 1.025 121 G HN 0.088 nan 8.290 nan 0.000 0.502 122 P HA 0.371 nan 4.420 nan 0.000 0.280 122 P C -0.771 176.515 177.300 -0.022 0.000 1.244 122 P CA -0.140 62.957 63.100 -0.006 0.000 0.784 122 P CB 1.434 33.132 31.700 -0.005 0.000 0.913 123 R N 1.034 121.508 120.500 -0.043 0.000 2.710 123 R HA 0.317 4.658 4.340 0.001 0.000 0.270 123 R C -0.709 175.538 176.300 -0.089 0.000 1.021 123 R CA -0.831 55.231 56.100 -0.064 0.000 0.889 123 R CB 2.059 32.305 30.300 -0.090 0.000 1.243 123 R HN 0.477 nan 8.270 nan 0.000 0.464 124 E N 2.480 122.634 120.200 -0.077 0.000 2.089 124 E HA 0.155 4.505 4.350 0.001 0.000 0.284 124 E C -0.493 176.049 176.600 -0.096 0.000 1.023 124 E CA -0.515 55.833 56.400 -0.087 0.000 0.819 124 E CB 0.574 30.245 29.700 -0.049 0.000 1.076 124 E HN 0.143 nan 8.360 nan 0.000 0.396 125 R N 2.115 122.520 120.500 -0.158 0.000 2.608 125 R HA 0.511 4.852 4.340 0.001 0.000 0.255 125 R C -0.420 175.891 176.300 0.019 0.000 1.086 125 R CA -0.587 55.449 56.100 -0.106 0.000 1.125 125 R CB 1.566 31.715 30.300 -0.252 0.000 1.193 125 R HN 0.415 nan 8.270 nan 0.000 0.553 126 T N 0.303 115.047 114.554 0.316 0.000 2.861 126 T HA 0.432 4.783 4.350 0.001 0.000 0.287 126 T C -0.714 173.895 174.700 -0.152 0.000 1.003 126 T CA -0.529 61.557 62.100 -0.023 0.000 0.977 126 T CB 2.057 70.872 68.868 -0.088 0.000 0.996 126 T HN 0.117 nan 8.240 nan 0.000 0.448 127 V N 3.853 123.449 119.914 -0.529 0.000 2.448 127 V HA 0.424 4.545 4.120 0.001 0.000 0.295 127 V C -0.115 175.500 176.094 -0.797 0.000 1.025 127 V CA -0.940 60.941 62.300 -0.700 0.000 0.859 127 V CB 1.543 32.628 31.823 -1.229 0.000 0.988 127 V HN 0.833 nan 8.190 nan 0.000 0.431 128 N N 4.217 122.434 118.700 -0.806 0.000 2.487 128 N HA 0.788 5.529 4.740 0.001 0.000 0.292 128 N C -1.274 173.763 175.510 -0.789 0.000 1.108 128 N CA -0.678 51.812 53.050 -0.934 0.000 0.956 128 N CB 1.714 39.322 38.487 -1.465 0.000 1.176 128 N HN 0.484 nan 8.380 nan 0.000 0.484 129 L N 1.841 122.707 121.223 -0.596 0.000 2.401 129 L HA 0.608 4.949 4.340 0.001 0.000 0.266 129 L C -1.204 175.469 176.870 -0.328 0.000 0.991 129 L CA -0.750 53.804 54.840 -0.477 0.000 0.818 129 L CB 2.127 43.625 42.059 -0.936 0.000 1.321 129 L HN 0.363 nan 8.230 nan 0.000 0.413 130 L N 2.287 123.532 121.223 0.036 0.000 2.436 130 L HA 0.566 4.907 4.340 0.001 0.000 0.268 130 L C -1.900 175.228 176.870 0.430 0.000 0.974 130 L CA -0.522 54.457 54.840 0.232 0.000 0.826 130 L CB 2.220 44.388 42.059 0.181 0.000 1.291 130 L HN 0.564 nan 8.230 nan 0.000 0.406 131 Y N 5.415 125.987 120.300 0.454 0.000 2.350 131 Y HA 0.658 5.209 4.550 0.002 0.000 0.338 131 Y C -1.724 174.285 175.900 0.180 0.000 0.961 131 Y CA -0.885 57.413 58.100 0.331 0.000 1.100 131 Y CB 1.832 40.474 38.460 0.303 0.000 1.179 131 Y HN 0.581 nan 8.280 nan 0.000 0.454 132 L N 6.659 127.518 121.223 -0.607 0.000 2.342 132 L HA 0.909 5.250 4.340 0.001 0.000 0.276 132 L C -0.285 176.158 176.870 -0.712 0.000 0.997 132 L CA 0.367 54.918 54.840 -0.482 0.000 0.838 132 L CB 1.161 43.094 42.059 -0.210 0.000 1.224 132 L HN 0.882 nan 8.230 nan 0.000 0.416 133 G N 3.536 111.992 108.800 -0.573 0.000 2.352 133 G HA2 0.172 4.132 3.960 0.001 0.000 0.283 133 G HA3 0.172 4.132 3.960 0.001 0.000 0.283 133 G C -1.486 173.365 174.900 -0.082 0.000 1.308 133 G CA -0.214 44.689 45.100 -0.329 0.000 0.892 133 G HN 0.676 nan 8.290 nan 0.000 0.504 134 E N 0.000 120.228 120.200 0.047 0.000 2.725 134 E HA 0.000 4.351 4.350 0.001 0.000 0.291 134 E CA 0.000 56.460 56.400 0.100 0.000 0.976 134 E CB 0.000 29.731 29.700 0.052 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440