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 1gr7_1_D DATA FIRST_RESID 2 DATA SEQUENCE ESSVDIQGND QMQFNTNAIT VDKSXKQFTV NLSHPGNLPK NVMGHNWVLS DATA SEQUENCE TAADMQGVVT DGMASGLDKD YLKPDDSRVI AHTKLIGSGE KDSVTFDVPK DATA SEQUENCE LKEGEQYMFF CTFPGHSALM KGTLTLK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.770 176.600 0.283 0.000 1.382 2 E CA 0.000 56.503 56.400 0.172 0.000 0.976 2 E CB 0.000 nan 29.700 nan 0.000 0.812 3 S N 0.170 115.950 115.700 0.134 0.000 2.502 3 S HA 0.377 4.847 4.470 0.000 0.000 0.215 3 S C 0.631 174.981 174.600 -0.418 0.000 1.009 3 S CA 1.461 59.668 58.200 0.013 0.000 0.908 3 S CB 0.003 63.169 63.200 -0.056 0.000 0.801 3 S HN 1.778 nan 8.310 nan 0.000 0.505 4 S N -0.553 114.829 115.700 -0.531 0.000 2.558 4 S HA 0.656 5.126 4.470 0.000 0.000 0.277 4 S C -1.532 172.768 174.600 -0.500 0.000 1.143 4 S CA -0.469 57.270 58.200 -0.767 0.000 0.865 4 S CB 1.307 64.230 63.200 -0.461 0.000 1.102 4 S HN 0.642 nan 8.310 nan 0.000 0.454 5 V N 1.419 121.030 119.914 -0.505 0.000 2.808 5 V HA 0.597 4.717 4.120 0.000 0.000 0.308 5 V C -1.957 173.968 176.094 -0.281 0.000 1.099 5 V CA -0.564 61.574 62.300 -0.269 0.000 0.920 5 V CB 2.158 33.907 31.823 -0.124 0.000 1.014 5 V HN 1.054 nan 8.190 nan 0.000 0.425 6 D N 6.073 126.359 120.400 -0.189 0.000 2.274 6 D HA 0.556 5.196 4.640 0.000 0.000 0.239 6 D C -0.403 175.816 176.300 -0.135 0.000 1.104 6 D CA 0.359 54.263 54.000 -0.160 0.000 0.840 6 D CB 1.662 42.400 40.800 -0.104 0.000 1.100 6 D HN 0.449 nan 8.370 nan 0.000 0.477 7 I N 1.941 122.417 120.570 -0.157 0.000 2.474 7 I HA 0.222 4.392 4.170 0.000 0.000 0.294 7 I C -0.237 175.890 176.117 0.016 0.000 1.005 7 I CA -0.824 60.414 61.300 -0.102 0.000 1.113 7 I CB 1.665 39.509 38.000 -0.261 0.000 1.289 7 I HN -0.015 nan 8.210 nan 0.000 0.436 8 Q N 3.444 123.301 119.800 0.093 0.000 2.337 8 Q HA 0.639 4.979 4.340 0.000 0.000 0.266 8 Q C -0.243 175.857 176.000 0.167 0.000 1.023 8 Q CA -0.501 55.368 55.803 0.110 0.000 0.829 8 Q CB 2.309 31.083 28.738 0.060 0.000 1.306 8 Q HN 0.772 nan 8.270 nan 0.000 0.449 9 G N 1.971 110.821 108.800 0.084 0.000 2.422 9 G HA2 0.497 4.458 3.960 0.000 0.000 0.317 9 G HA3 0.497 4.458 3.960 0.000 0.000 0.317 9 G C -0.757 173.939 174.900 -0.340 0.000 1.210 9 G CA -0.504 44.471 45.100 -0.209 0.000 0.930 9 G HN 0.617 nan 8.290 nan 0.000 0.468 10 N N 0.534 119.047 118.700 -0.312 0.000 2.813 10 N HA 0.313 5.053 4.740 0.000 0.000 0.320 10 N C 0.047 175.519 175.510 -0.064 0.000 1.315 10 N CA -0.984 51.949 53.050 -0.194 0.000 0.871 10 N CB 1.012 39.452 38.487 -0.078 0.000 1.241 10 N HN 0.099 nan 8.380 nan 0.000 0.602 11 D N -0.954 119.457 120.400 0.018 0.000 2.363 11 D HA -0.014 4.626 4.640 0.000 0.000 0.226 11 D C 0.343 176.638 176.300 -0.009 0.000 1.020 11 D CA 0.705 54.737 54.000 0.054 0.000 0.892 11 D CB -0.028 40.816 40.800 0.072 0.000 0.900 11 D HN 0.541 nan 8.370 nan 0.000 0.531 12 Q N -0.300 119.473 119.800 -0.045 0.000 2.280 12 Q HA 0.195 4.535 4.340 0.000 0.000 0.202 12 Q C 0.446 176.370 176.000 -0.128 0.000 0.903 12 Q CA -0.250 55.512 55.803 -0.068 0.000 0.948 12 Q CB 0.312 29.018 28.738 -0.053 0.000 1.058 12 Q HN 0.150 nan 8.270 nan 0.000 0.493 13 M N 0.976 120.465 119.600 -0.185 0.000 2.427 13 M HA -0.270 4.210 4.480 0.000 0.000 0.204 13 M C -1.400 174.681 176.300 -0.364 0.000 0.413 13 M CA 0.854 55.950 55.300 -0.340 0.000 0.507 13 M CB -0.686 31.707 32.600 -0.345 0.000 1.823 13 M HN 0.232 nan 8.290 nan 0.000 0.859 14 Q N -0.585 118.990 119.800 -0.376 0.000 2.418 14 Q HA 0.594 4.935 4.340 0.000 0.000 0.282 14 Q C -1.105 174.692 176.000 -0.338 0.000 1.044 14 Q CA -0.756 54.865 55.803 -0.302 0.000 0.813 14 Q CB 1.894 30.561 28.738 -0.119 0.000 1.428 14 Q HN 0.348 nan 8.270 nan 0.000 0.402 15 F N 1.356 121.267 119.950 -0.065 0.000 2.370 15 F HA 0.134 4.661 4.527 0.000 0.000 0.319 15 F C 1.899 177.715 175.800 0.027 0.000 1.129 15 F CA -0.485 57.519 58.000 0.006 0.000 1.109 15 F CB 0.654 39.765 39.000 0.186 0.000 1.262 15 F HN 0.659 nan 8.300 nan 0.000 0.534 16 N N -0.445 118.400 118.700 0.243 0.000 2.244 16 N HA -0.106 4.634 4.740 0.000 0.000 0.183 16 N C 0.412 176.015 175.510 0.155 0.000 1.016 16 N CA 0.866 54.000 53.050 0.140 0.000 0.866 16 N CB -0.240 38.301 38.487 0.091 0.000 0.980 16 N HN 0.524 nan 8.380 nan 0.000 0.430 17 T N -0.659 114.027 114.554 0.219 0.000 2.907 17 T HA 0.407 4.757 4.350 0.000 0.000 0.292 17 T C -0.458 174.456 174.700 0.357 0.000 1.043 17 T CA -0.753 61.480 62.100 0.222 0.000 1.003 17 T CB 1.291 70.256 68.868 0.161 0.000 1.084 17 T HN 0.152 nan 8.240 nan 0.000 0.483 18 N N 1.201 120.070 118.700 0.283 0.000 2.187 18 N HA 0.508 5.248 4.740 0.000 0.000 0.212 18 N C -0.573 175.099 175.510 0.269 0.000 1.152 18 N CA -0.366 52.831 53.050 0.246 0.000 0.872 18 N CB 1.049 39.601 38.487 0.107 0.000 1.025 18 N HN 0.646 nan 8.380 nan 0.000 0.514 19 A N 0.877 123.908 122.820 0.352 0.000 2.488 19 A HA 0.635 4.955 4.320 0.000 0.000 0.295 19 A C -1.418 176.336 177.584 0.282 0.000 1.045 19 A CA -0.446 51.776 52.037 0.309 0.000 0.703 19 A CB 1.086 20.188 19.000 0.169 0.000 1.271 19 A HN 0.066 nan 8.150 nan 0.000 0.400 20 I N 1.448 122.196 120.570 0.296 0.000 2.545 20 I HA 0.503 4.673 4.170 0.000 0.000 0.292 20 I C -0.345 175.832 176.117 0.099 0.000 1.040 20 I CA -0.408 60.986 61.300 0.157 0.000 1.068 20 I CB 2.803 40.861 38.000 0.096 0.000 1.251 20 I HN 0.599 nan 8.210 nan 0.000 0.424 21 T N 4.990 119.574 114.554 0.049 0.000 2.807 21 T HA 0.491 4.842 4.350 0.000 0.000 0.279 21 T C -0.429 174.222 174.700 -0.083 0.000 0.993 21 T CA -0.475 61.628 62.100 0.005 0.000 0.970 21 T CB 1.884 70.772 68.868 0.034 0.000 0.950 21 T HN 0.144 nan 8.240 nan 0.000 0.441 22 V N 3.217 123.024 119.914 -0.178 0.000 2.398 22 V HA 0.281 4.401 4.120 0.000 0.000 0.286 22 V C 0.221 176.259 176.094 -0.094 0.000 1.026 22 V CA -0.920 61.198 62.300 -0.303 0.000 0.868 22 V CB 1.653 33.150 31.823 -0.542 0.000 0.982 22 V HN 0.827 nan 8.190 nan 0.000 0.443 23 D N 4.446 124.836 120.400 -0.016 0.000 2.358 23 D HA 0.034 4.674 4.640 0.000 0.000 0.258 23 D C 1.326 177.625 176.300 -0.001 0.000 1.223 23 D CA -0.137 53.869 54.000 0.010 0.000 0.886 23 D CB 1.140 41.962 40.800 0.036 0.000 1.120 23 D HN 0.726 nan 8.370 nan 0.000 0.482 24 K N 1.626 122.026 120.400 -0.000 0.000 2.360 24 K HA -0.085 4.235 4.320 0.000 0.000 0.201 24 K C 0.890 177.494 176.600 0.007 0.000 1.046 24 K CA 0.204 56.493 56.287 0.004 0.000 0.945 24 K CB -0.146 32.362 32.500 0.013 0.000 0.750 24 K HN 0.319 nan 8.250 nan 0.000 0.464 28 Q N -0.281 119.478 119.800 -0.069 0.000 2.456 28 Q HA 0.571 4.911 4.340 0.000 0.000 0.283 28 Q C -1.786 174.120 176.000 -0.158 0.000 1.084 28 Q CA -0.802 54.920 55.803 -0.136 0.000 0.801 28 Q CB 2.789 31.449 28.738 -0.130 0.000 1.434 28 Q HN 0.060 nan 8.270 nan 0.000 0.419 29 F N 0.076 119.691 119.950 -0.559 0.000 2.556 29 F HA 0.585 5.112 4.527 -0.000 0.000 0.314 29 F C -1.099 174.350 175.800 -0.585 0.000 1.106 29 F CA -0.277 57.371 58.000 -0.586 0.000 0.911 29 F CB 2.102 40.678 39.000 -0.706 0.000 1.190 29 F HN 0.374 nan 8.300 nan 0.000 0.448 30 T N 5.223 119.187 114.554 -0.984 0.000 2.807 30 T HA 0.570 4.920 4.350 0.000 0.000 0.279 30 T C -1.192 173.044 174.700 -0.773 0.000 0.993 30 T CA -0.550 61.153 62.100 -0.663 0.000 0.970 30 T CB 1.652 70.236 68.868 -0.473 0.000 0.950 30 T HN 0.329 nan 8.240 nan 0.000 0.441 31 V N 4.865 124.461 119.914 -0.529 0.000 2.378 31 V HA 0.411 4.531 4.120 0.000 0.000 0.288 31 V C -0.373 175.461 176.094 -0.432 0.000 1.016 31 V CA -1.034 60.901 62.300 -0.608 0.000 0.840 31 V CB 1.436 32.659 31.823 -1.000 0.000 0.994 31 V HN 0.767 nan 8.190 nan 0.000 0.431 32 N N 4.546 123.030 118.700 -0.360 0.000 2.437 32 N HA 0.437 5.178 4.740 0.000 0.000 0.259 32 N C -0.870 174.528 175.510 -0.186 0.000 0.983 32 N CA -0.402 52.513 53.050 -0.225 0.000 0.937 32 N CB 2.279 40.659 38.487 -0.178 0.000 1.122 32 N HN 0.515 nan 8.380 nan 0.000 0.499 33 L N 2.292 123.448 121.223 -0.111 0.000 2.282 33 L HA 0.512 4.852 4.340 0.000 0.000 0.288 33 L C 0.079 176.981 176.870 0.054 0.000 1.033 33 L CA -0.230 54.599 54.840 -0.018 0.000 0.807 33 L CB 1.062 43.155 42.059 0.057 0.000 1.209 33 L HN 0.553 nan 8.230 nan 0.000 0.423 34 S N 2.881 118.632 115.700 0.084 0.000 2.634 34 S HA 0.562 5.032 4.470 0.000 0.000 0.296 34 S C -0.883 173.834 174.600 0.194 0.000 1.104 34 S CA -0.680 57.592 58.200 0.120 0.000 0.920 34 S CB 1.501 64.743 63.200 0.071 0.000 1.111 34 S HN 0.765 nan 8.310 nan 0.000 0.493 35 H N 1.647 120.778 119.070 0.102 0.000 2.791 35 H HA 0.506 5.062 4.556 0.000 0.000 0.272 35 H C -3.002 172.370 175.328 0.074 0.000 1.188 35 H CA -1.879 54.242 56.048 0.121 0.000 1.436 35 H CB 0.900 30.730 29.762 0.114 0.000 1.467 35 H HN 0.426 nan 8.280 nan 0.000 0.500 36 P HA 0.316 nan 4.420 nan 0.000 0.271 36 P C 0.457 177.906 177.300 0.249 0.000 1.244 36 P CA 0.756 63.957 63.100 0.167 0.000 0.793 36 P CB 0.839 32.588 31.700 0.081 0.000 0.984 37 G N 0.637 109.528 108.800 0.152 0.000 2.526 37 G HA2 -0.165 3.795 3.960 0.000 0.000 0.250 37 G HA3 -0.165 3.795 3.960 0.000 0.000 0.250 37 G C -0.102 174.852 174.900 0.091 0.000 1.289 37 G CA 0.026 45.211 45.100 0.141 0.000 0.947 37 G HN 0.525 nan 8.290 nan 0.000 0.517 38 N N -0.961 117.776 118.700 0.062 0.000 2.168 38 N HA 0.293 5.033 4.740 0.000 0.000 0.216 38 N C 0.396 175.890 175.510 -0.027 0.000 1.259 38 N CA -0.311 52.745 53.050 0.009 0.000 0.902 38 N CB 0.883 39.378 38.487 0.014 0.000 1.079 38 N HN 0.428 nan 8.380 nan 0.000 0.507 39 L N 2.616 123.823 121.223 -0.026 0.000 2.350 39 L HA 0.457 4.797 4.340 0.000 0.000 0.275 39 L C -2.061 174.713 176.870 -0.160 0.000 1.099 39 L CA -1.827 52.977 54.840 -0.059 0.000 0.808 39 L CB 0.723 42.769 42.059 -0.022 0.000 1.149 39 L HN -0.108 nan 8.230 nan 0.000 0.442 40 P HA 0.097 nan 4.420 nan 0.000 0.276 40 P C -0.269 176.948 177.300 -0.138 0.000 1.261 40 P CA -0.691 62.329 63.100 -0.133 0.000 0.800 40 P CB 0.620 32.285 31.700 -0.058 0.000 1.066 41 K N 1.375 121.712 120.400 -0.106 0.000 2.280 41 K HA -0.183 4.138 4.320 0.000 0.000 0.202 41 K C 0.972 177.621 176.600 0.081 0.000 1.047 41 K CA 1.847 58.106 56.287 -0.046 0.000 0.942 41 K CB -0.799 31.717 32.500 0.027 0.000 0.739 41 K HN 0.282 nan 8.250 nan 0.000 0.457 42 N N 0.623 119.388 118.700 0.107 0.000 2.515 42 N HA -0.070 4.670 4.740 0.000 0.000 0.185 42 N C 1.158 176.845 175.510 0.295 0.000 1.109 42 N CA 0.669 53.858 53.050 0.230 0.000 0.903 42 N CB 0.343 38.914 38.487 0.139 0.000 0.969 42 N HN 0.162 nan 8.380 nan 0.000 0.450 43 V N -1.027 118.953 119.914 0.109 0.000 3.371 43 V HA 0.303 4.423 4.120 0.000 0.000 0.246 43 V C 0.443 176.395 176.094 -0.236 0.000 1.303 43 V CA 0.511 62.856 62.300 0.075 0.000 1.156 43 V CB 0.132 31.977 31.823 0.037 0.000 0.929 43 V HN 0.308 nan 8.190 nan 0.000 0.459 44 M N 0.975 120.324 119.600 -0.417 0.000 3.637 44 M HA 0.544 5.025 4.480 0.000 0.000 0.452 44 M C 0.167 176.095 176.300 -0.620 0.000 1.718 44 M CA -0.403 54.630 55.300 -0.445 0.000 0.690 44 M CB 0.286 32.804 32.600 -0.137 0.000 1.448 44 M HN 0.123 nan 8.290 nan 0.000 0.524 45 G N 0.646 108.908 108.800 -0.896 0.000 2.483 45 G HA2 0.477 4.438 3.960 0.000 0.000 0.248 45 G HA3 0.477 4.438 3.960 0.000 0.000 0.248 45 G C -0.943 173.737 174.900 -0.366 0.000 1.248 45 G CA -0.097 44.741 45.100 -0.437 0.000 0.838 45 G HN 0.620 nan 8.290 nan 0.000 0.566 46 H N 0.489 119.691 119.070 0.220 0.000 2.806 46 H HA 0.365 4.921 4.556 0.000 0.000 0.367 46 H C -0.267 175.256 175.328 0.326 0.000 1.136 46 H CA -0.914 55.290 56.048 0.260 0.000 1.178 46 H CB 2.228 32.096 29.762 0.177 0.000 1.718 46 H HN 0.684 nan 8.280 nan 0.000 0.540 47 N N 0.451 119.458 118.700 0.511 0.000 2.577 47 N HA 0.264 5.005 4.740 0.000 0.000 0.285 47 N C -1.430 174.420 175.510 0.567 0.000 1.309 47 N CA -0.976 52.350 53.050 0.461 0.000 0.798 47 N CB 1.768 40.472 38.487 0.363 0.000 1.463 47 N HN 0.629 nan 8.380 nan 0.000 0.518 48 W N 0.864 122.315 121.300 0.253 0.000 2.475 48 W HA 0.675 5.335 4.660 0.000 0.000 0.320 48 W C -1.861 174.672 176.519 0.024 0.000 1.022 48 W CA -0.547 56.874 57.345 0.127 0.000 1.240 48 W CB 1.076 30.529 29.460 -0.013 0.000 1.328 48 W HN 0.337 nan 8.180 nan 0.000 0.439 49 V N 7.619 127.191 119.914 -0.571 0.000 2.588 49 V HA 0.485 4.605 4.120 0.000 0.000 0.304 49 V C -1.034 174.333 176.094 -1.212 0.000 1.042 49 V CA -1.029 60.851 62.300 -0.699 0.000 0.877 49 V CB 1.490 32.924 31.823 -0.649 0.000 0.996 49 V HN 0.401 nan 8.190 nan 0.000 0.425 50 L N 4.949 125.694 121.223 -0.797 0.000 2.333 50 L HA 0.903 5.244 4.340 0.000 0.000 0.280 50 L C 0.020 176.747 176.870 -0.238 0.000 1.004 50 L CA 0.485 54.957 54.840 -0.614 0.000 0.820 50 L CB 1.809 43.521 42.059 -0.577 0.000 1.247 50 L HN 0.914 nan 8.230 nan 0.000 0.416 51 S N 1.229 116.929 115.700 -0.001 0.000 2.685 51 S HA 0.737 5.207 4.470 0.000 0.000 0.282 51 S C -0.314 174.443 174.600 0.261 0.000 1.159 51 S CA -0.172 58.126 58.200 0.163 0.000 0.833 51 S CB 1.130 64.490 63.200 0.267 0.000 1.151 51 S HN 0.854 nan 8.310 nan 0.000 0.485 52 T N -0.924 113.765 114.554 0.224 0.000 2.900 52 T HA 0.525 4.875 4.350 0.000 0.000 0.307 52 T C 1.669 176.392 174.700 0.038 0.000 1.065 52 T CA -0.180 61.975 62.100 0.092 0.000 1.105 52 T CB 0.378 69.235 68.868 -0.018 0.000 0.979 52 T HN 1.319 nan 8.240 nan 0.000 0.544 53 A N 2.173 124.966 122.820 -0.045 0.000 1.917 53 A HA 0.056 4.376 4.320 0.000 0.000 0.219 53 A C 2.688 180.235 177.584 -0.062 0.000 1.182 53 A CA 2.047 54.053 52.037 -0.051 0.000 0.633 53 A CB -1.565 17.387 19.000 -0.080 0.000 0.819 53 A HN 1.327 nan 8.150 nan 0.000 0.448 54 A N -0.543 122.240 122.820 -0.062 0.000 1.978 54 A HA -0.177 4.143 4.320 0.000 0.000 0.220 54 A C 1.645 179.204 177.584 -0.043 0.000 1.170 54 A CA 1.938 53.943 52.037 -0.053 0.000 0.636 54 A CB -0.411 18.560 19.000 -0.048 0.000 0.810 54 A HN 0.452 nan 8.150 nan 0.000 0.448 55 D N -1.459 118.929 120.400 -0.020 0.000 2.354 55 D HA 0.041 4.681 4.640 0.000 0.000 0.209 55 D C 1.696 177.977 176.300 -0.032 0.000 1.015 55 D CA 0.479 54.475 54.000 -0.006 0.000 0.867 55 D CB -0.110 40.714 40.800 0.039 0.000 0.933 55 D HN 0.564 nan 8.370 nan 0.000 0.520 56 M N 0.459 120.006 119.600 -0.089 0.000 2.073 56 M HA -0.326 4.154 4.480 0.000 0.000 0.258 56 M C 2.127 178.221 176.300 -0.344 0.000 1.070 56 M CA 1.742 56.855 55.300 -0.312 0.000 1.103 56 M CB 0.088 32.429 32.600 -0.431 0.000 1.321 56 M HN -0.179 nan 8.290 nan 0.000 0.405 57 Q N 0.207 119.870 119.800 -0.227 0.000 2.077 57 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 57 Q C 1.894 177.821 176.000 -0.122 0.000 0.989 57 Q CA 2.657 58.355 55.803 -0.174 0.000 0.853 57 Q CB -1.129 27.538 28.738 -0.119 0.000 0.907 57 Q HN 0.691 nan 8.270 nan 0.000 0.418 58 G N -0.710 108.042 108.800 -0.081 0.000 2.418 58 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 58 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 58 G C 1.472 176.359 174.900 -0.023 0.000 1.158 58 G CA 1.027 46.101 45.100 -0.042 0.000 0.771 58 G HN 0.318 nan 8.290 nan 0.000 0.545 59 V N 0.376 120.284 119.914 -0.010 0.000 2.343 59 V HA -0.165 3.956 4.120 0.000 0.000 0.247 59 V C 2.998 179.124 176.094 0.053 0.000 1.051 59 V CA 1.477 63.813 62.300 0.060 0.000 1.036 59 V CB -0.315 31.622 31.823 0.190 0.000 0.654 59 V HN 0.250 nan 8.190 nan 0.000 0.451 60 V N -0.390 119.499 119.914 -0.043 0.000 2.307 60 V HA -0.244 3.877 4.120 0.000 0.000 0.245 60 V C 2.579 178.661 176.094 -0.020 0.000 1.045 60 V CA 2.581 64.859 62.300 -0.037 0.000 1.024 60 V CB -0.837 30.888 31.823 -0.164 0.000 0.651 60 V HN 0.595 nan 8.190 nan 0.000 0.449 61 T N -0.206 114.324 114.554 -0.040 0.000 2.652 61 T HA -0.212 4.138 4.350 0.000 0.000 0.267 61 T C 1.658 176.354 174.700 -0.006 0.000 1.039 61 T CA 1.879 63.963 62.100 -0.028 0.000 1.153 61 T CB -0.380 68.467 68.868 -0.034 0.000 0.863 61 T HN 0.457 nan 8.240 nan 0.000 0.428 62 D N 0.539 120.941 120.400 0.003 0.000 2.178 62 D HA 0.019 4.659 4.640 0.000 0.000 0.202 62 D C 2.340 178.660 176.300 0.032 0.000 0.974 62 D CA 1.006 55.014 54.000 0.013 0.000 0.841 62 D CB -0.734 40.073 40.800 0.012 0.000 0.953 62 D HN 0.472 nan 8.370 nan 0.000 0.478 63 G N 1.347 110.179 108.800 0.053 0.000 2.418 63 G HA2 -0.270 3.691 3.960 0.000 0.000 0.217 63 G HA3 -0.270 3.691 3.960 0.000 0.000 0.217 63 G C 1.641 176.631 174.900 0.150 0.000 1.158 63 G CA 1.017 46.174 45.100 0.095 0.000 0.771 63 G HN 0.329 nan 8.290 nan 0.000 0.545 64 M N 0.927 120.578 119.600 0.085 0.000 2.149 64 M HA 0.132 4.612 4.480 0.000 0.000 0.261 64 M C 2.395 178.756 176.300 0.102 0.000 1.064 64 M CA 2.081 57.413 55.300 0.053 0.000 1.102 64 M CB -0.101 32.470 32.600 -0.049 0.000 1.369 64 M HN 0.151 nan 8.290 nan 0.000 0.408 65 A N -0.582 122.272 122.820 0.055 0.000 2.206 65 A HA 0.086 4.406 4.320 0.000 0.000 0.211 65 A C 1.963 179.559 177.584 0.020 0.000 1.158 65 A CA 1.162 53.218 52.037 0.032 0.000 0.761 65 A CB -0.508 18.497 19.000 0.009 0.000 0.801 65 A HN 0.636 nan 8.150 nan 0.000 0.473 66 S N -0.914 114.801 115.700 0.025 0.000 2.501 66 S HA 0.419 4.889 4.470 0.000 0.000 0.220 66 S C 1.067 175.585 174.600 -0.137 0.000 0.997 66 S CA 0.645 58.822 58.200 -0.039 0.000 0.919 66 S CB -0.132 63.047 63.200 -0.035 0.000 0.778 66 S HN 1.627 nan 8.310 nan 0.000 0.523 67 G N 1.110 109.777 108.800 -0.222 0.000 2.746 67 G HA2 -0.142 3.818 3.960 0.000 0.000 0.685 67 G HA3 -0.142 3.818 3.960 0.000 0.000 0.685 67 G C 0.098 174.375 174.900 -1.039 0.000 1.350 67 G CA -0.267 44.541 45.100 -0.487 0.000 0.837 67 G HN 0.276 nan 8.290 nan 0.000 0.564 68 L N 0.416 121.080 121.223 -0.932 0.000 2.079 68 L HA 0.008 4.348 4.340 0.000 0.000 0.210 68 L C 2.649 179.314 176.870 -0.341 0.000 1.081 68 L CA 3.161 57.586 54.840 -0.691 0.000 0.752 68 L CB -0.442 41.489 42.059 -0.213 0.000 0.896 68 L HN 0.850 nan 8.230 nan 0.000 0.433 69 D N -1.518 118.740 120.400 -0.237 0.000 2.348 69 D HA -0.172 4.468 4.640 0.000 0.000 0.216 69 D C 1.024 177.257 176.300 -0.112 0.000 0.970 69 D CA 0.742 54.666 54.000 -0.126 0.000 0.889 69 D CB -0.216 40.532 40.800 -0.086 0.000 0.912 69 D HN 0.304 nan 8.370 nan 0.000 0.524 70 K N 0.707 121.008 120.400 -0.166 0.000 2.437 70 K HA 0.062 4.382 4.320 0.000 0.000 0.205 70 K C -0.223 176.317 176.600 -0.100 0.000 1.026 70 K CA -0.297 55.924 56.287 -0.110 0.000 1.153 70 K CB 0.215 32.651 32.500 -0.106 0.000 0.863 70 K HN -0.050 nan 8.250 nan 0.000 0.502 71 D N 0.545 120.878 120.400 -0.112 0.000 2.811 71 D HA -0.222 4.418 4.640 0.000 0.000 0.231 71 D C -0.704 175.640 176.300 0.072 0.000 1.157 71 D CA 0.642 54.644 54.000 0.002 0.000 0.716 71 D CB -1.655 39.193 40.800 0.080 0.000 1.077 71 D HN 0.317 nan 8.370 nan 0.000 0.428 72 Y N -2.570 117.729 120.300 -0.001 0.000 3.305 72 Y HA -0.270 4.281 4.550 0.000 0.000 0.212 72 Y C 0.484 176.376 175.900 -0.013 0.000 1.248 72 Y CA 0.608 58.694 58.100 -0.023 0.000 1.359 72 Y CB -1.507 36.934 38.460 -0.032 0.000 1.407 72 Y HN 0.355 nan 8.280 nan 0.000 0.572 73 L N 0.053 121.297 121.223 0.034 0.000 2.431 73 L HA 0.358 4.698 4.340 0.000 0.000 0.266 73 L C 0.131 176.980 176.870 -0.034 0.000 0.978 73 L CA -1.161 53.669 54.840 -0.016 0.000 0.822 73 L CB 2.156 44.128 42.059 -0.145 0.000 1.310 73 L HN 0.032 nan 8.230 nan 0.000 0.409 74 K N 4.022 124.413 120.400 -0.015 0.000 2.416 74 K HA 0.230 4.550 4.320 0.000 0.000 0.283 74 K C -2.298 174.289 176.600 -0.022 0.000 1.037 74 K CA -1.251 55.028 56.287 -0.012 0.000 0.995 74 K CB 0.775 33.276 32.500 0.002 0.000 0.938 74 K HN 0.159 nan 8.250 nan 0.000 0.475 75 P HA -0.037 nan 4.420 nan 0.000 0.265 75 P C -1.132 176.174 177.300 0.010 0.000 1.193 75 P CA 0.373 63.470 63.100 -0.005 0.000 0.765 75 P CB 0.361 32.060 31.700 -0.001 0.000 0.823 76 D N -0.502 119.914 120.400 0.027 0.000 2.772 76 D HA -0.183 4.457 4.640 0.000 0.000 0.233 76 D C -0.072 176.246 176.300 0.030 0.000 1.143 76 D CA 1.027 55.049 54.000 0.037 0.000 0.700 76 D CB -1.352 39.466 40.800 0.031 0.000 1.076 76 D HN 0.449 nan 8.370 nan 0.000 0.430 77 D N 0.445 120.859 120.400 0.024 0.000 2.382 77 D HA 0.076 4.716 4.640 0.000 0.000 0.259 77 D C 1.274 177.597 176.300 0.038 0.000 1.224 77 D CA 0.426 54.441 54.000 0.025 0.000 0.894 77 D CB 0.779 41.590 40.800 0.018 0.000 1.127 77 D HN 0.155 nan 8.370 nan 0.000 0.487 78 S N 3.701 119.422 115.700 0.035 0.000 2.515 78 S HA -0.071 4.399 4.470 0.000 0.000 0.231 78 S C 1.486 176.112 174.600 0.043 0.000 0.987 78 S CA 0.285 58.508 58.200 0.039 0.000 0.936 78 S CB 0.075 63.294 63.200 0.033 0.000 0.766 78 S HN 0.491 nan 8.310 nan 0.000 0.528 79 R N 0.614 121.142 120.500 0.046 0.000 2.240 79 R HA 0.228 4.568 4.340 0.000 0.000 0.203 79 R C -0.249 176.090 176.300 0.065 0.000 1.011 79 R CA 0.190 56.324 56.100 0.056 0.000 1.007 79 R CB -0.071 30.264 30.300 0.058 0.000 0.911 79 R HN 0.273 nan 8.270 nan 0.000 0.468 80 V N 2.044 121.993 119.914 0.058 0.000 2.389 80 V HA 0.069 4.189 4.120 0.000 0.000 0.264 80 V C 1.375 177.488 176.094 0.032 0.000 1.049 80 V CA 0.047 62.376 62.300 0.048 0.000 0.932 80 V CB 1.121 32.980 31.823 0.060 0.000 1.011 80 V HN 0.200 nan 8.190 nan 0.000 0.475 81 I N 3.622 124.173 120.570 -0.032 0.000 2.406 81 I HA 0.159 4.329 4.170 0.000 0.000 0.249 81 I C 1.083 177.124 176.117 -0.127 0.000 1.122 81 I CA 1.219 62.462 61.300 -0.095 0.000 1.431 81 I CB 0.108 37.990 38.000 -0.196 0.000 1.087 81 I HN 0.722 nan 8.210 nan 0.000 0.424 82 A N -0.191 122.559 122.820 -0.117 0.000 2.599 82 A HA 0.674 4.994 4.320 0.000 0.000 0.294 82 A C -1.361 176.299 177.584 0.126 0.000 1.055 82 A CA -0.501 51.518 52.037 -0.030 0.000 0.683 82 A CB 0.895 19.802 19.000 -0.154 0.000 1.278 82 A HN 0.456 nan 8.150 nan 0.000 0.412 83 H N -1.640 117.506 119.070 0.128 0.000 3.037 83 H HA 0.788 5.344 4.556 0.000 0.000 0.336 83 H C -0.251 175.199 175.328 0.204 0.000 1.323 83 H CA -0.158 55.991 56.048 0.169 0.000 1.159 83 H CB 0.816 30.620 29.762 0.071 0.000 1.882 83 H HN 0.970 nan 8.280 nan 0.000 0.535 84 T N -1.391 113.364 114.554 0.334 0.000 2.880 84 T HA 0.430 4.780 4.350 0.000 0.000 0.279 84 T C 0.186 175.099 174.700 0.355 0.000 0.990 84 T CA -0.935 61.306 62.100 0.235 0.000 0.938 84 T CB 1.147 70.164 68.868 0.248 0.000 1.206 84 T HN 0.908 nan 8.240 nan 0.000 0.573 85 K N -0.302 120.245 120.400 0.244 0.000 2.117 85 K HA 0.539 4.860 4.320 0.000 0.000 0.240 85 K C -0.553 176.195 176.600 0.247 0.000 1.031 85 K CA -1.004 55.427 56.287 0.242 0.000 0.909 85 K CB 0.305 32.902 32.500 0.160 0.000 1.097 85 K HN 0.441 nan 8.250 nan 0.000 0.492 86 L N 2.273 123.630 121.223 0.223 0.000 2.290 86 L HA 0.342 4.682 4.340 0.000 0.000 0.284 86 L C -0.488 176.496 176.870 0.190 0.000 1.078 86 L CA -0.161 54.825 54.840 0.243 0.000 0.815 86 L CB 0.380 42.596 42.059 0.260 0.000 1.162 86 L HN 0.686 nan 8.230 nan 0.000 0.435 87 I N 1.610 122.301 120.570 0.201 0.000 2.846 87 I HA 0.958 5.128 4.170 0.000 0.000 0.307 87 I C 0.174 176.330 176.117 0.064 0.000 1.053 87 I CA -0.697 60.686 61.300 0.137 0.000 1.050 87 I CB 1.957 40.057 38.000 0.167 0.000 1.239 87 I HN 0.591 nan 8.210 nan 0.000 0.439 88 G N 1.365 110.113 108.800 -0.086 0.000 2.820 88 G HA2 0.506 4.466 3.960 0.000 0.000 0.291 88 G HA3 0.506 4.466 3.960 0.000 0.000 0.291 88 G C -0.543 173.999 174.900 -0.597 0.000 1.323 88 G CA -0.559 44.309 45.100 -0.385 0.000 1.055 88 G HN 0.960 nan 8.290 nan 0.000 0.520 89 S N -1.284 113.889 115.700 -0.878 0.000 2.558 89 S HA 0.366 4.836 4.470 0.000 0.000 0.293 89 S C 1.497 176.007 174.600 -0.150 0.000 1.292 89 S CA 0.909 58.817 58.200 -0.486 0.000 1.063 89 S CB 0.555 63.603 63.200 -0.254 0.000 0.831 89 S HN 2.576 nan 8.310 nan 0.000 0.499 90 G N 2.109 110.898 108.800 -0.019 0.000 2.179 90 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 90 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 90 G C -0.128 174.782 174.900 0.016 0.000 0.977 90 G CA 0.468 45.573 45.100 0.009 0.000 0.641 90 G HN 0.858 nan 8.290 nan 0.000 0.533 91 E N -0.189 120.024 120.200 0.021 0.000 2.254 91 E HA 0.764 5.114 4.350 0.000 0.000 0.261 91 E C 0.000 176.645 176.600 0.074 0.000 1.051 91 E CA -0.579 55.844 56.400 0.038 0.000 0.902 91 E CB 1.147 30.863 29.700 0.028 0.000 1.168 91 E HN 0.255 nan 8.360 nan 0.000 0.423 92 K N 0.451 120.888 120.400 0.061 0.000 2.551 92 K HA 0.398 4.718 4.320 0.000 0.000 0.269 92 K C -1.684 174.946 176.600 0.049 0.000 0.949 92 K CA -0.742 55.579 56.287 0.057 0.000 0.849 92 K CB 2.136 34.653 32.500 0.028 0.000 1.411 92 K HN 0.378 nan 8.250 nan 0.000 0.432 93 D N -0.222 120.204 120.400 0.042 0.000 2.623 93 D HA 0.402 5.042 4.640 0.000 0.000 0.241 93 D C -1.819 174.475 176.300 -0.011 0.000 1.241 93 D CA -0.129 53.890 54.000 0.031 0.000 0.788 93 D CB 2.409 43.251 40.800 0.071 0.000 1.413 93 D HN 0.294 nan 8.370 nan 0.000 0.429 94 S N 1.005 116.685 115.700 -0.033 0.000 2.549 94 S HA 0.783 5.254 4.470 0.000 0.000 0.280 94 S C -1.876 172.683 174.600 -0.068 0.000 1.109 94 S CA -0.581 57.568 58.200 -0.084 0.000 0.905 94 S CB 1.409 64.550 63.200 -0.098 0.000 1.081 94 S HN 0.425 nan 8.310 nan 0.000 0.477 95 V N 3.493 123.354 119.914 -0.089 0.000 2.760 95 V HA 0.769 4.889 4.120 0.000 0.000 0.309 95 V C -0.952 175.123 176.094 -0.032 0.000 1.077 95 V CA -0.070 62.215 62.300 -0.024 0.000 0.910 95 V CB 2.230 34.083 31.823 0.050 0.000 1.008 95 V HN 0.972 nan 8.190 nan 0.000 0.424 96 T N 7.668 122.216 114.554 -0.010 0.000 2.807 96 T HA 0.755 5.105 4.350 0.000 0.000 0.279 96 T C -0.926 173.807 174.700 0.055 0.000 0.993 96 T CA -0.116 61.942 62.100 -0.070 0.000 0.970 96 T CB 0.957 69.759 68.868 -0.110 0.000 0.950 96 T HN 0.714 nan 8.240 nan 0.000 0.441 97 F N -0.325 119.636 119.950 0.018 0.000 2.613 97 F HA 0.737 5.265 4.527 0.000 0.000 0.314 97 F C -0.736 175.089 175.800 0.042 0.000 1.075 97 F CA -1.486 56.535 58.000 0.035 0.000 0.945 97 F CB 0.780 39.816 39.000 0.060 0.000 1.310 97 F HN 0.191 nan 8.300 nan 0.000 0.467 98 D N 1.728 122.229 120.400 0.169 0.000 2.383 98 D HA 0.179 4.819 4.640 0.000 0.000 0.252 98 D C 1.226 177.609 176.300 0.139 0.000 1.166 98 D CA -0.034 54.015 54.000 0.083 0.000 0.879 98 D CB 1.994 42.848 40.800 0.090 0.000 1.164 98 D HN 0.483 nan 8.370 nan 0.000 0.462 99 V N 4.909 124.839 119.914 0.026 0.000 2.407 99 V HA -0.159 3.962 4.120 0.000 0.000 0.248 99 V C -0.898 175.235 176.094 0.065 0.000 1.055 99 V CA 1.322 63.647 62.300 0.043 0.000 1.049 99 V CB -1.065 30.750 31.823 -0.012 0.000 0.662 99 V HN 0.553 nan 8.190 nan 0.000 0.455 100 P HA -0.109 nan 4.420 nan 0.000 0.231 100 P C 1.309 178.646 177.300 0.062 0.000 1.158 100 P CA 1.020 64.151 63.100 0.051 0.000 0.763 100 P CB -0.129 31.596 31.700 0.042 0.000 0.805 101 K N -1.059 119.391 120.400 0.082 0.000 2.439 101 K HA 0.028 4.348 4.320 0.000 0.000 0.197 101 K C 0.725 177.335 176.600 0.017 0.000 1.041 101 K CA 0.530 56.854 56.287 0.061 0.000 0.970 101 K CB -0.118 32.428 32.500 0.076 0.000 0.773 101 K HN 0.275 nan 8.250 nan 0.000 0.479 102 L N 1.122 122.342 121.223 -0.004 0.000 2.332 102 L HA 0.375 4.715 4.340 0.000 0.000 0.269 102 L C -0.254 176.675 176.870 0.099 0.000 1.016 102 L CA -1.027 53.780 54.840 -0.055 0.000 0.809 102 L CB 1.477 43.397 42.059 -0.232 0.000 1.280 102 L HN -0.059 nan 8.230 nan 0.000 0.447 103 K N -0.209 120.333 120.400 0.237 0.000 2.477 103 K HA 0.500 4.820 4.320 0.000 0.000 0.255 103 K C -1.107 175.606 176.600 0.189 0.000 0.952 103 K CA -0.914 55.476 56.287 0.172 0.000 0.826 103 K CB 2.160 34.738 32.500 0.130 0.000 1.331 103 K HN 0.431 nan 8.250 nan 0.000 0.437 104 E N 0.081 120.347 120.200 0.110 0.000 2.398 104 E HA 0.125 4.475 4.350 0.000 0.000 0.263 104 E C 0.589 177.225 176.600 0.059 0.000 1.046 104 E CA 1.141 57.592 56.400 0.085 0.000 0.908 104 E CB 0.539 30.271 29.700 0.054 0.000 0.963 104 E HN 0.923 nan 8.360 nan 0.000 0.431 105 G N 2.428 111.250 108.800 0.038 0.000 2.184 105 G HA2 -0.348 3.612 3.960 0.000 0.000 0.264 105 G HA3 -0.348 3.612 3.960 0.000 0.000 0.264 105 G C 0.167 175.040 174.900 -0.044 0.000 0.975 105 G CA 0.751 45.851 45.100 0.001 0.000 0.642 105 G HN 0.569 nan 8.290 nan 0.000 0.536 106 E N 0.039 120.194 120.200 -0.074 0.000 2.191 106 E HA 0.598 4.948 4.350 0.000 0.000 0.278 106 E C -0.010 176.314 176.600 -0.460 0.000 0.972 106 E CA -0.854 55.392 56.400 -0.256 0.000 0.804 106 E CB 0.733 30.274 29.700 -0.265 0.000 1.110 106 E HN 0.160 nan 8.360 nan 0.000 0.394 107 Q N 3.153 122.688 119.800 -0.442 0.000 2.274 107 Q HA 0.240 4.580 4.340 0.000 0.000 0.256 107 Q C -1.991 173.695 176.000 -0.524 0.000 0.927 107 Q CA -0.102 55.492 55.803 -0.348 0.000 0.939 107 Q CB 0.555 29.190 28.738 -0.171 0.000 1.201 107 Q HN 0.441 nan 8.270 nan 0.000 0.426 108 Y N 2.826 123.139 120.300 0.021 0.000 2.487 108 Y HA 0.616 5.166 4.550 0.000 0.000 0.337 108 Y C -0.090 175.831 175.900 0.034 0.000 1.076 108 Y CA -0.957 57.159 58.100 0.027 0.000 1.115 108 Y CB 1.571 40.048 38.460 0.029 0.000 1.235 108 Y HN 0.437 nan 8.280 nan 0.000 0.468 109 M N 3.749 123.471 119.600 0.203 0.000 2.464 109 M HA 0.403 4.883 4.480 0.000 0.000 0.308 109 M C -1.145 175.222 176.300 0.110 0.000 1.127 109 M CA -0.854 54.518 55.300 0.119 0.000 0.913 109 M CB 1.785 34.453 32.600 0.113 0.000 1.689 109 M HN 0.656 nan 8.290 nan 0.000 0.445 110 F N 1.567 121.468 119.950 -0.081 0.000 2.492 110 F HA 0.973 5.500 4.527 0.000 0.000 0.327 110 F C -1.104 174.585 175.800 -0.184 0.000 1.079 110 F CA -1.080 56.581 58.000 -0.565 0.000 0.967 110 F CB 1.221 39.666 39.000 -0.926 0.000 1.169 110 F HN 0.523 nan 8.300 nan 0.000 0.472 111 F N 0.271 120.169 119.950 -0.086 0.000 2.770 111 F HA 0.550 5.077 4.527 0.000 0.000 0.313 111 F C -1.553 174.423 175.800 0.294 0.000 1.154 111 F CA -1.910 56.173 58.000 0.139 0.000 0.923 111 F CB 0.385 39.392 39.000 0.012 0.000 1.301 111 F HN 0.850 nan 8.300 nan 0.000 0.449 112 C N 1.587 121.222 119.300 0.559 0.000 2.341 112 C HA 0.651 5.111 4.460 0.000 0.000 0.338 112 C C 1.371 176.617 174.990 0.427 0.000 1.257 112 C CA 0.624 59.919 59.018 0.461 0.000 1.883 112 C CB 0.615 28.576 27.740 0.368 0.000 2.334 112 C HN 1.050 nan 8.230 nan 0.000 0.524 113 T N 2.042 116.813 114.554 0.362 0.000 3.086 113 T HA 0.169 4.519 4.350 0.000 0.000 0.250 113 T C 0.296 175.041 174.700 0.077 0.000 1.074 113 T CA -0.207 62.049 62.100 0.259 0.000 0.988 113 T CB -0.342 68.683 68.868 0.262 0.000 0.988 113 T HN 0.641 nan 8.240 nan 0.000 0.530 114 F N 3.839 123.708 119.950 -0.134 0.000 2.607 114 F HA 0.296 4.823 4.527 0.000 0.000 0.374 114 F C -2.270 173.190 175.800 -0.567 0.000 1.104 114 F CA -2.316 55.330 58.000 -0.590 0.000 1.296 114 F CB 0.418 39.009 39.000 -0.681 0.000 1.085 114 F HN -0.030 nan 8.300 nan 0.000 0.584 115 P HA 0.080 nan 4.420 nan 0.000 0.258 115 P C 0.450 177.699 177.300 -0.084 0.000 1.172 115 P CA 1.793 64.625 63.100 -0.447 0.000 0.762 115 P CB 0.228 31.573 31.700 -0.592 0.000 0.764 116 G N 2.613 111.422 108.800 0.015 0.000 2.317 116 G HA2 -0.332 3.628 3.960 0.000 0.000 0.227 116 G HA3 -0.332 3.628 3.960 0.000 0.000 0.227 116 G C 1.194 176.228 174.900 0.223 0.000 1.042 116 G CA 0.165 45.337 45.100 0.119 0.000 0.623 116 G HN 0.637 nan 8.290 nan 0.000 0.509 117 H N 1.211 120.345 119.070 0.106 0.000 2.421 117 H HA -0.038 4.519 4.556 0.000 0.000 0.298 117 H C 2.939 178.293 175.328 0.043 0.000 1.087 117 H CA 1.515 57.615 56.048 0.086 0.000 1.330 117 H CB 0.130 29.984 29.762 0.153 0.000 1.388 117 H HN 0.651 nan 8.280 nan 0.000 0.526 118 S N 0.762 116.571 115.700 0.182 0.000 2.469 118 S HA -0.072 4.398 4.470 0.000 0.000 0.238 118 S C 2.301 176.919 174.600 0.031 0.000 0.998 118 S CA 0.532 58.796 58.200 0.107 0.000 0.957 118 S CB -0.114 63.110 63.200 0.041 0.000 0.764 118 S HN 0.429 nan 8.310 nan 0.000 0.514 119 A N 1.315 124.149 122.820 0.024 0.000 1.908 119 A HA 0.102 4.422 4.320 0.000 0.000 0.218 119 A C 2.114 179.690 177.584 -0.012 0.000 1.181 119 A CA 1.610 53.644 52.037 -0.004 0.000 0.627 119 A CB -0.505 18.496 19.000 0.001 0.000 0.818 119 A HN 0.527 nan 8.150 nan 0.000 0.445 120 L N -1.888 119.325 121.223 -0.016 0.000 2.500 120 L HA 0.304 4.644 4.340 0.000 0.000 0.219 120 L C 1.159 178.013 176.870 -0.026 0.000 1.057 120 L CA 0.551 55.370 54.840 -0.034 0.000 0.854 120 L CB -0.063 41.954 42.059 -0.070 0.000 1.078 120 L HN 0.261 nan 8.230 nan 0.000 0.480 121 M N 1.985 121.566 119.600 -0.032 0.000 3.396 121 M HA 0.206 4.686 4.480 0.000 0.000 0.255 121 M C -0.537 175.910 176.300 0.245 0.000 1.398 121 M CA 0.193 55.488 55.300 -0.008 0.000 1.554 121 M CB -0.487 31.939 32.600 -0.291 0.000 1.070 121 M HN 0.059 nan 8.290 nan 0.000 0.587 122 K N -0.225 120.259 120.400 0.140 0.000 2.536 122 K HA 0.951 5.271 4.320 0.000 0.000 0.269 122 K C -0.782 175.628 176.600 -0.316 0.000 0.965 122 K CA -1.045 55.220 56.287 -0.037 0.000 0.860 122 K CB 2.347 34.827 32.500 -0.034 0.000 1.423 122 K HN 0.299 nan 8.250 nan 0.000 0.438 123 G N 0.168 108.485 108.800 -0.806 0.000 2.550 123 G HA2 0.506 4.466 3.960 0.000 0.000 0.293 123 G HA3 0.506 4.466 3.960 0.000 0.000 0.293 123 G C -1.395 173.116 174.900 -0.648 0.000 1.402 123 G CA -0.698 43.897 45.100 -0.842 0.000 0.784 123 G HN 0.772 nan 8.290 nan 0.000 0.482 124 T N -1.611 112.843 114.554 -0.167 0.000 2.867 124 T HA 0.723 5.073 4.350 0.000 0.000 0.282 124 T C -0.443 174.427 174.700 0.282 0.000 1.000 124 T CA -0.634 61.495 62.100 0.050 0.000 1.042 124 T CB 1.876 70.775 68.868 0.052 0.000 0.973 124 T HN 0.820 nan 8.240 nan 0.000 0.465 125 L N 1.868 123.270 121.223 0.299 0.000 2.362 125 L HA 0.743 5.084 4.340 0.000 0.000 0.275 125 L C -0.916 176.102 176.870 0.246 0.000 0.998 125 L CA -0.244 54.776 54.840 0.302 0.000 0.820 125 L CB 2.164 44.421 42.059 0.330 0.000 1.270 125 L HN 0.898 nan 8.230 nan 0.000 0.415 126 T N 4.806 119.455 114.554 0.159 0.000 2.893 126 T HA 0.463 4.813 4.350 0.000 0.000 0.293 126 T C -1.184 173.562 174.700 0.076 0.000 1.027 126 T CA -0.424 61.761 62.100 0.142 0.000 0.988 126 T CB 1.806 70.731 68.868 0.096 0.000 1.043 126 T HN 0.395 nan 8.240 nan 0.000 0.461 127 L N 3.402 124.682 121.223 0.096 0.000 2.275 127 L HA 0.605 4.945 4.340 0.000 0.000 0.288 127 L C -0.161 176.732 176.870 0.039 0.000 1.046 127 L CA 0.318 55.183 54.840 0.042 0.000 0.805 127 L CB 0.228 42.330 42.059 0.072 0.000 1.193 127 L HN 0.555 nan 8.230 nan 0.000 0.426 128 K N 0.000 120.411 120.400 0.019 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.300 56.287 0.022 0.000 0.838 128 K CB 0.000 32.514 32.500 0.023 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543