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 2i9b_1_B DATA FIRST_RESID 11 DATA SEQUENCE cDcLNGGTcV SNKYFSNIHW cNcPKKFGGQ HcEIDKSKTc YEGNGHFYRG DATA SEQUENCE KASTDTMGRP cLPWNSATVL QQTYHAHRSD ALQLGLGKHN YcRNPDNRRR DATA SEQUENCE PWcYVQVGLK PLVQEcMVHD cA 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 11 c HA 0.000 nan 4.570 nan 0.000 0.325 11 c C 0.000 174.153 174.090 0.105 0.000 1.270 11 c CA 0.000 56.294 56.329 -0.058 0.000 1.963 11 c CB 0.000 42.438 42.510 -0.119 0.000 2.134 12 D N 0.545 120.981 120.400 0.061 0.000 3.026 12 D HA -0.144 4.495 4.640 -0.001 0.000 0.248 12 D C -0.567 175.834 176.300 0.169 0.000 1.100 12 D CA 0.977 55.030 54.000 0.087 0.000 0.855 12 D CB -1.544 39.291 40.800 0.059 0.000 1.011 12 D HN 0.595 nan 8.370 nan 0.000 0.423 13 c N 1.984 120.622 118.600 0.063 0.000 2.293 13 c HA 0.530 5.099 4.570 -0.001 0.000 0.323 13 c C 1.338 175.409 174.090 -0.032 0.000 1.240 13 c CA -0.991 55.365 56.329 0.044 0.000 1.497 13 c CB 0.090 42.602 42.510 0.003 0.000 2.171 13 c HN 0.368 nan 8.230 nan 0.000 0.465 14 L N 2.424 123.612 121.223 -0.058 0.000 2.482 14 L HA 0.298 4.638 4.340 -0.001 0.000 0.242 14 L C 0.794 177.502 176.870 -0.270 0.000 1.210 14 L CA -0.226 54.523 54.840 -0.152 0.000 0.819 14 L CB 0.107 42.067 42.059 -0.164 0.000 1.203 14 L HN 0.778 nan 8.230 nan 0.000 0.495 15 N N 0.492 118.974 118.700 -0.364 0.000 2.699 15 N HA -0.203 4.536 4.740 -0.001 0.000 0.256 15 N C 0.652 175.970 175.510 -0.321 0.000 0.993 15 N CA 0.573 53.312 53.050 -0.519 0.000 0.759 15 N CB -1.171 36.493 38.487 -1.371 0.000 0.906 15 N HN 1.020 nan 8.380 nan 0.000 0.541 16 G N -2.178 106.515 108.800 -0.177 0.000 2.153 16 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.252 16 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.252 16 G C 0.568 175.424 174.900 -0.073 0.000 0.994 16 G CA 0.154 45.196 45.100 -0.097 0.000 0.698 16 G HN 0.868 nan 8.290 nan 0.000 0.521 17 G N -0.499 108.247 108.800 -0.090 0.000 2.569 17 G HA2 0.664 4.624 3.960 -0.001 0.000 0.249 17 G HA3 0.664 4.624 3.960 -0.001 0.000 0.249 17 G C 0.348 175.214 174.900 -0.057 0.000 1.216 17 G CA 0.808 45.876 45.100 -0.053 0.000 0.845 17 G HN 1.381 nan 8.290 nan 0.000 0.568 18 T N -2.506 112.011 114.554 -0.061 0.000 2.887 18 T HA 0.419 4.769 4.350 -0.001 0.000 0.288 18 T C -0.395 174.229 174.700 -0.127 0.000 1.021 18 T CA -0.867 61.182 62.100 -0.085 0.000 1.000 18 T CB 1.422 70.241 68.868 -0.081 0.000 1.034 18 T HN 0.597 nan 8.240 nan 0.000 0.467 19 c N 3.305 121.822 118.600 -0.139 0.000 2.415 19 c HA 0.719 5.289 4.570 -0.001 0.000 0.369 19 c C 0.145 174.074 174.090 -0.269 0.000 1.279 19 c CA -0.033 56.182 56.329 -0.190 0.000 1.886 19 c CB -1.235 41.180 42.510 -0.159 0.000 2.468 19 c HN 0.800 nan 8.230 nan 0.000 0.553 20 V N 6.149 125.786 119.914 -0.462 0.000 2.815 20 V HA 0.844 4.964 4.120 -0.001 0.000 0.314 20 V C 0.095 175.753 176.094 -0.727 0.000 1.064 20 V CA -0.101 61.825 62.300 -0.622 0.000 0.952 20 V CB 2.446 33.778 31.823 -0.818 0.000 1.020 20 V HN 1.051 nan 8.190 nan 0.000 0.439 21 S N 2.227 117.653 115.700 -0.458 0.000 2.705 21 S HA 0.631 5.101 4.470 -0.001 0.000 0.280 21 S C -1.279 173.325 174.600 0.005 0.000 1.174 21 S CA -0.826 57.279 58.200 -0.159 0.000 0.823 21 S CB 2.279 65.487 63.200 0.015 0.000 1.162 21 S HN 0.688 nan 8.310 nan 0.000 0.487 22 N N 0.392 119.223 118.700 0.218 0.000 2.454 22 N HA 0.219 4.958 4.740 -0.001 0.000 0.291 22 N C 0.541 176.210 175.510 0.265 0.000 1.079 22 N CA -0.543 52.673 53.050 0.276 0.000 0.893 22 N CB 2.016 40.754 38.487 0.417 0.000 1.512 22 N HN 0.892 nan 8.380 nan 0.000 0.497 23 K N 2.217 122.682 120.400 0.107 0.000 2.160 23 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 23 K C 0.483 177.045 176.600 -0.063 0.000 1.047 23 K CA 1.472 57.733 56.287 -0.043 0.000 0.930 23 K CB -0.264 32.107 32.500 -0.215 0.000 0.720 23 K HN 0.457 nan 8.250 nan 0.000 0.450 24 Y N 0.023 120.415 120.300 0.153 0.000 2.578 24 Y HA 0.115 4.664 4.550 -0.001 0.000 0.297 24 Y C 0.097 175.780 175.900 -0.361 0.000 1.176 24 Y CA 0.037 58.090 58.100 -0.078 0.000 1.315 24 Y CB 0.160 38.555 38.460 -0.108 0.000 1.031 24 Y HN -0.053 nan 8.280 nan 0.000 0.524 25 F N -0.994 119.062 119.950 0.178 0.000 2.523 25 F HA 0.359 4.886 4.527 -0.001 0.000 0.322 25 F C 0.907 176.767 175.800 0.101 0.000 1.361 25 F CA -1.138 56.940 58.000 0.131 0.000 1.151 25 F CB -0.050 39.029 39.000 0.131 0.000 1.391 25 F HN -0.168 nan 8.300 nan 0.000 0.566 26 S N 0.770 116.556 115.700 0.143 0.000 3.898 26 S HA -0.375 4.094 4.470 -0.001 0.000 0.549 26 S C 1.614 176.293 174.600 0.132 0.000 2.085 26 S CA 1.822 60.086 58.200 0.106 0.000 4.077 26 S CB -0.520 62.731 63.200 0.085 0.000 1.039 26 S HN 0.657 nan 8.310 nan 0.000 0.777 27 N N 2.051 120.819 118.700 0.114 0.000 2.354 27 N HA 0.045 4.785 4.740 -0.001 0.000 0.179 27 N C 0.630 176.225 175.510 0.142 0.000 1.021 27 N CA 0.944 54.068 53.050 0.122 0.000 0.887 27 N CB -1.055 37.483 38.487 0.086 0.000 0.974 27 N HN 0.694 nan 8.380 nan 0.000 0.437 28 I N 1.788 122.438 120.570 0.133 0.000 3.045 28 I HA -0.114 4.056 4.170 -0.001 0.000 0.306 28 I C 0.638 176.947 176.117 0.320 0.000 1.232 28 I CA 0.134 61.518 61.300 0.139 0.000 1.415 28 I CB -0.704 37.386 38.000 0.150 0.000 1.364 28 I HN 0.165 nan 8.210 nan 0.000 0.538 29 H N 4.526 123.785 119.070 0.315 0.000 2.690 29 H HA 0.747 5.303 4.556 -0.001 0.000 0.368 29 H C -1.078 174.476 175.328 0.377 0.000 1.150 29 H CA -1.002 55.181 56.048 0.225 0.000 1.174 29 H CB 1.178 30.958 29.762 0.030 0.000 1.684 29 H HN 0.876 nan 8.280 nan 0.000 0.538 30 W N 0.987 122.351 121.300 0.105 0.000 3.898 30 W HA 0.670 5.330 4.660 -0.000 0.000 0.387 30 W C -1.719 174.814 176.519 0.024 0.000 1.146 30 W CA -0.813 56.544 57.345 0.021 0.000 1.065 30 W CB 0.582 30.020 29.460 -0.037 0.000 1.660 30 W HN 0.605 nan 8.180 nan 0.000 0.627 31 c N 1.032 119.714 118.600 0.137 0.000 2.626 31 c HA 0.502 5.072 4.570 -0.001 0.000 0.310 31 c C -0.743 173.364 174.090 0.029 0.000 1.191 31 c CA -0.640 55.681 56.329 -0.014 0.000 1.517 31 c CB 0.861 43.390 42.510 0.030 0.000 2.102 31 c HN 0.544 nan 8.230 nan 0.000 0.479 32 N N 0.751 119.418 118.700 -0.056 0.000 2.437 32 N HA 0.515 5.254 4.740 -0.001 0.000 0.259 32 N C -0.886 174.637 175.510 0.022 0.000 0.983 32 N CA -0.107 52.944 53.050 0.003 0.000 0.937 32 N CB 0.557 39.019 38.487 -0.043 0.000 1.122 32 N HN 0.673 nan 8.380 nan 0.000 0.499 33 c N 3.080 121.719 118.600 0.065 0.000 2.358 33 c HA 0.532 5.102 4.570 -0.001 0.000 0.342 33 c C -1.709 172.442 174.090 0.101 0.000 1.234 33 c CA -1.483 54.894 56.329 0.081 0.000 1.969 33 c CB 0.664 43.248 42.510 0.123 0.000 2.346 33 c HN 0.605 nan 8.230 nan 0.000 0.525 34 P HA 0.042 nan 4.420 nan 0.000 0.269 34 P C 1.012 178.394 177.300 0.137 0.000 1.211 34 P CA -0.088 63.094 63.100 0.138 0.000 0.781 34 P CB 0.526 32.352 31.700 0.211 0.000 0.877 35 K N 1.874 122.321 120.400 0.077 0.000 2.066 35 K HA -0.253 4.067 4.320 -0.001 0.000 0.221 35 K C 0.665 177.266 176.600 0.001 0.000 1.056 35 K CA 1.784 58.091 56.287 0.034 0.000 0.950 35 K CB -0.115 32.391 32.500 0.010 0.000 0.726 35 K HN 0.284 nan 8.250 nan 0.000 0.456 36 K N 0.177 120.541 120.400 -0.060 0.000 2.596 36 K HA 0.117 4.436 4.320 -0.001 0.000 0.211 36 K C -0.759 175.583 176.600 -0.430 0.000 1.046 36 K CA 0.108 56.257 56.287 -0.230 0.000 1.202 36 K CB 0.006 32.316 32.500 -0.317 0.000 0.925 36 K HN 0.076 nan 8.250 nan 0.000 0.486 37 F N -0.378 119.560 119.950 -0.019 0.000 2.539 37 F HA 0.395 4.921 4.527 -0.001 0.000 0.318 37 F C 0.862 176.658 175.800 -0.006 0.000 1.135 37 F CA -0.974 57.013 58.000 -0.023 0.000 0.915 37 F CB 2.043 41.033 39.000 -0.017 0.000 1.176 37 F HN -0.045 nan 8.300 nan 0.000 0.440 38 G N 0.789 109.698 108.800 0.182 0.000 2.887 38 G HA2 0.703 4.663 3.960 -0.001 0.000 0.277 38 G HA3 0.703 4.663 3.960 -0.001 0.000 0.277 38 G C -0.238 174.746 174.900 0.141 0.000 1.346 38 G CA -0.585 44.591 45.100 0.126 0.000 1.058 38 G HN 1.172 nan 8.290 nan 0.000 0.535 39 G N -1.857 107.024 108.800 0.136 0.000 2.699 39 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.686 39 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.686 39 G C 0.560 175.535 174.900 0.125 0.000 1.301 39 G CA 0.329 45.523 45.100 0.157 0.000 0.816 39 G HN 0.688 nan 8.290 nan 0.000 0.595 40 Q N -0.443 119.423 119.800 0.110 0.000 2.135 40 Q HA -0.131 4.209 4.340 -0.001 0.000 0.204 40 Q C 1.661 177.582 176.000 -0.131 0.000 0.981 40 Q CA 2.022 57.810 55.803 -0.025 0.000 0.856 40 Q CB 0.032 28.701 28.738 -0.114 0.000 0.902 40 Q HN 0.772 nan 8.270 nan 0.000 0.425 41 H N -2.698 116.430 119.070 0.096 0.000 2.672 41 H HA 0.215 4.770 4.556 -0.001 0.000 0.277 41 H C 0.380 175.719 175.328 0.018 0.000 1.074 41 H CA 0.021 56.104 56.048 0.059 0.000 1.173 41 H CB 0.528 30.317 29.762 0.045 0.000 1.558 41 H HN 0.217 nan 8.280 nan 0.000 0.539 42 c N 0.452 119.129 118.600 0.128 0.000 4.617 42 c HA -0.189 4.381 4.570 -0.001 0.000 0.260 42 c C 1.914 176.029 174.090 0.042 0.000 1.288 42 c CA 0.741 57.117 56.329 0.079 0.000 1.668 42 c CB -2.107 40.391 42.510 -0.019 0.000 1.518 42 c HN 0.660 nan 8.230 nan 0.000 0.708 43 E N 1.248 121.493 120.200 0.076 0.000 2.153 43 E HA 0.040 4.390 4.350 -0.001 0.000 0.194 43 E C 0.638 177.276 176.600 0.062 0.000 0.988 43 E CA 0.829 57.249 56.400 0.034 0.000 0.811 43 E CB 0.012 29.747 29.700 0.058 0.000 0.746 43 E HN 0.792 nan 8.360 nan 0.000 0.466 44 I N 2.628 123.256 120.570 0.097 0.000 2.436 44 I HA -0.016 4.153 4.170 -0.001 0.000 0.289 44 I C 0.234 176.416 176.117 0.109 0.000 1.083 44 I CA -0.171 61.139 61.300 0.017 0.000 1.372 44 I CB 0.383 38.375 38.000 -0.013 0.000 1.408 44 I HN -0.032 nan 8.210 nan 0.000 0.516 45 D N 7.726 128.117 120.400 -0.016 0.000 2.453 45 D HA 0.003 4.642 4.640 -0.001 0.000 0.223 45 D C 0.866 177.013 176.300 -0.254 0.000 1.183 45 D CA -0.028 53.912 54.000 -0.100 0.000 0.933 45 D CB 0.699 41.464 40.800 -0.059 0.000 1.038 45 D HN 0.444 nan 8.370 nan 0.000 0.513 46 K N 1.399 121.628 120.400 -0.286 0.000 2.574 46 K HA -0.060 4.259 4.320 -0.001 0.000 0.193 46 K C 1.206 177.679 176.600 -0.211 0.000 1.035 46 K CA 0.531 56.678 56.287 -0.233 0.000 0.982 46 K CB 0.332 32.726 32.500 -0.176 0.000 0.795 46 K HN 0.348 nan 8.250 nan 0.000 0.491 47 S N -1.300 114.261 115.700 -0.231 0.000 2.619 47 S HA 0.173 4.642 4.470 -0.001 0.000 0.238 47 S C 0.320 174.863 174.600 -0.095 0.000 1.068 47 S CA -0.518 57.587 58.200 -0.158 0.000 0.926 47 S CB 0.230 63.325 63.200 -0.175 0.000 0.864 47 S HN -0.054 nan 8.310 nan 0.000 0.493 48 K N 3.163 123.512 120.400 -0.085 0.000 2.561 48 K HA 0.070 4.389 4.320 -0.001 0.000 0.280 48 K C 0.592 177.234 176.600 0.070 0.000 0.975 48 K CA 1.223 57.521 56.287 0.017 0.000 1.024 48 K CB 0.537 33.081 32.500 0.073 0.000 0.883 48 K HN 0.606 nan 8.250 nan 0.000 0.496 49 T N -2.073 112.532 114.554 0.085 0.000 3.275 49 T HA 0.264 4.614 4.350 -0.001 0.000 0.298 49 T C 0.352 175.091 174.700 0.066 0.000 0.988 49 T CA -0.576 61.567 62.100 0.072 0.000 0.936 49 T CB -0.962 67.922 68.868 0.026 0.000 1.159 49 T HN 0.651 nan 8.240 nan 0.000 0.519 50 c N 0.062 118.722 118.600 0.101 0.000 3.197 50 c HA 0.768 5.338 4.570 -0.001 0.000 0.343 50 c C -1.535 172.589 174.090 0.057 0.000 1.291 50 c CA -2.011 54.320 56.329 0.004 0.000 1.191 50 c CB -0.026 42.444 42.510 -0.066 0.000 1.444 50 c HN 0.604 nan 8.230 nan 0.000 0.468 51 Y N -0.273 119.963 120.300 -0.105 0.000 2.387 51 Y HA 0.836 5.386 4.550 -0.001 0.000 0.336 51 Y C -0.108 175.807 175.900 0.024 0.000 1.067 51 Y CA -0.824 57.248 58.100 -0.047 0.000 1.114 51 Y CB 0.877 39.201 38.460 -0.228 0.000 1.208 51 Y HN 0.717 nan 8.280 nan 0.000 0.458 52 E N 2.474 122.795 120.200 0.202 0.000 2.227 52 E HA 0.423 4.772 4.350 -0.001 0.000 0.282 52 E C 0.640 177.384 176.600 0.240 0.000 1.015 52 E CA 0.757 57.240 56.400 0.137 0.000 0.823 52 E CB 1.391 31.179 29.700 0.146 0.000 1.081 52 E HN 1.069 nan 8.360 nan 0.000 0.396 53 G N 4.950 113.855 108.800 0.175 0.000 2.559 53 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.282 53 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.282 53 G C 0.511 175.575 174.900 0.272 0.000 1.177 53 G CA 0.517 45.727 45.100 0.184 0.000 0.960 53 G HN 0.702 nan 8.290 nan 0.000 0.540 54 N N 0.965 119.775 118.700 0.183 0.000 2.184 54 N HA 0.422 5.162 4.740 -0.001 0.000 0.206 54 N C 1.536 177.010 175.510 -0.061 0.000 1.151 54 N CA 0.864 53.967 53.050 0.088 0.000 0.878 54 N CB 0.981 39.473 38.487 0.008 0.000 1.014 54 N HN 2.188 nan 8.380 nan 0.000 0.512 55 G N 0.994 109.831 108.800 0.062 0.000 2.176 55 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.253 55 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.253 55 G C 0.614 175.530 174.900 0.027 0.000 0.979 55 G CA 0.608 45.697 45.100 -0.019 0.000 0.641 55 G HN 0.590 nan 8.290 nan 0.000 0.530 56 H N -0.265 118.699 119.070 -0.178 0.000 2.394 56 H HA -0.003 4.552 4.556 -0.001 0.000 0.297 56 H C 1.596 176.725 175.328 -0.332 0.000 1.113 56 H CA 2.193 58.020 56.048 -0.368 0.000 1.277 56 H CB -0.188 29.191 29.762 -0.637 0.000 1.370 56 H HN 0.469 nan 8.280 nan 0.000 0.506 57 F N -0.825 119.161 119.950 0.060 0.000 2.750 57 F HA 0.152 4.678 4.527 -0.001 0.000 0.297 57 F C -0.395 175.441 175.800 0.060 0.000 1.138 57 F CA -0.760 57.236 58.000 -0.007 0.000 1.346 57 F CB -0.771 38.251 39.000 0.036 0.000 0.965 57 F HN 0.079 nan 8.300 nan 0.000 0.514 58 Y N 1.891 122.245 120.300 0.091 0.000 2.316 58 Y HA 0.473 5.023 4.550 -0.001 0.000 0.331 58 Y C 0.694 176.604 175.900 0.016 0.000 1.083 58 Y CA -0.552 57.589 58.100 0.069 0.000 1.206 58 Y CB 0.596 39.089 38.460 0.055 0.000 1.195 58 Y HN -0.037 nan 8.280 nan 0.000 0.497 59 R N 4.876 124.981 120.500 -0.658 0.000 2.668 59 R HA 0.262 4.601 4.340 -0.001 0.000 0.435 59 R C 0.334 176.174 176.300 -0.766 0.000 1.059 59 R CA 0.095 55.845 56.100 -0.582 0.000 1.073 59 R CB 0.506 30.677 30.300 -0.217 0.000 1.401 59 R HN 0.911 nan 8.270 nan 0.000 0.590 60 G N 0.610 108.528 108.800 -1.470 0.000 2.553 60 G HA2 0.109 4.068 3.960 -0.001 0.000 0.278 60 G HA3 0.109 4.068 3.960 -0.001 0.000 0.278 60 G C 0.330 174.857 174.900 -0.621 0.000 1.349 60 G CA -0.409 44.239 45.100 -0.753 0.000 1.037 60 G HN 0.069 nan 8.290 nan 0.000 0.508 61 K N 0.117 120.225 120.400 -0.486 0.000 2.498 61 K HA 0.389 4.709 4.320 -0.001 0.000 0.207 61 K C 0.580 177.109 176.600 -0.119 0.000 1.033 61 K CA -0.224 55.568 56.287 -0.825 0.000 1.138 61 K CB 0.947 32.961 32.500 -0.809 0.000 0.860 61 K HN 0.412 nan 8.250 nan 0.000 0.490 62 A N 1.689 124.587 122.820 0.129 0.000 2.425 62 A HA 0.218 4.537 4.320 -0.001 0.000 0.249 62 A C 0.803 178.564 177.584 0.295 0.000 1.084 62 A CA -0.077 52.082 52.037 0.204 0.000 0.781 62 A CB 0.217 19.330 19.000 0.189 0.000 1.019 62 A HN 0.303 nan 8.150 nan 0.000 0.490 63 S N -0.019 115.817 115.700 0.226 0.000 3.088 63 S HA 0.294 4.764 4.470 -0.001 0.000 0.249 63 S C -0.042 174.623 174.600 0.108 0.000 0.877 63 S CA 0.347 58.671 58.200 0.207 0.000 1.184 63 S CB -0.370 62.974 63.200 0.239 0.000 1.170 63 S HN 1.215 nan 8.310 nan 0.000 0.603 64 T N 2.162 116.769 114.554 0.088 0.000 2.876 64 T HA 0.565 4.915 4.350 -0.001 0.000 0.289 64 T C -0.849 173.877 174.700 0.044 0.000 1.014 64 T CA -0.408 61.725 62.100 0.054 0.000 0.986 64 T CB 1.534 70.429 68.868 0.045 0.000 1.021 64 T HN 0.375 nan 8.240 nan 0.000 0.458 65 D N 1.918 122.341 120.400 0.037 0.000 2.469 65 D HA 0.174 4.814 4.640 -0.001 0.000 0.278 65 D C 1.662 177.976 176.300 0.024 0.000 1.231 65 D CA 0.376 54.398 54.000 0.036 0.000 1.075 65 D CB -0.347 40.478 40.800 0.043 0.000 1.121 65 D HN 0.569 nan 8.370 nan 0.000 0.571 66 T N -2.787 111.782 114.554 0.025 0.000 2.867 66 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 66 T C 1.686 176.400 174.700 0.024 0.000 1.057 66 T CA 0.814 62.928 62.100 0.023 0.000 1.136 66 T CB -0.258 68.627 68.868 0.030 0.000 0.874 66 T HN 0.259 nan 8.240 nan 0.000 0.466 67 M N 0.802 120.416 119.600 0.023 0.000 2.618 67 M HA 0.297 4.776 4.480 -0.001 0.000 0.240 67 M C 2.045 178.357 176.300 0.020 0.000 1.123 67 M CA 0.823 56.136 55.300 0.021 0.000 1.060 67 M CB -0.851 31.761 32.600 0.020 0.000 1.535 67 M HN 0.681 nan 8.290 nan 0.000 0.507 68 G N 1.364 110.176 108.800 0.021 0.000 2.176 68 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.253 68 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.253 68 G C 0.221 175.133 174.900 0.020 0.000 0.979 68 G CA -0.092 45.020 45.100 0.020 0.000 0.641 68 G HN 0.434 nan 8.290 nan 0.000 0.530 69 R N 1.429 121.941 120.500 0.020 0.000 2.539 69 R HA 0.444 4.783 4.340 -0.001 0.000 0.275 69 R C -2.046 174.264 176.300 0.017 0.000 1.077 69 R CA -1.116 54.994 56.100 0.016 0.000 1.097 69 R CB 0.606 30.915 30.300 0.016 0.000 1.018 69 R HN 0.212 nan 8.270 nan 0.000 0.483 70 P HA 0.094 nan 4.420 nan 0.000 0.276 70 P C -0.379 176.915 177.300 -0.011 0.000 1.244 70 P CA -0.455 62.649 63.100 0.006 0.000 0.801 70 P CB 0.728 32.427 31.700 -0.001 0.000 1.006 71 c N 1.449 120.033 118.600 -0.026 0.000 2.520 71 c HA 0.342 4.912 4.570 -0.001 0.000 0.376 71 c C 1.144 175.154 174.090 -0.132 0.000 1.268 71 c CA -0.471 55.809 56.329 -0.082 0.000 2.414 71 c CB -0.450 41.989 42.510 -0.118 0.000 2.521 71 c HN 0.463 nan 8.230 nan 0.000 0.618 72 L N 3.162 124.276 121.223 -0.182 0.000 2.371 72 L HA 0.281 4.620 4.340 -0.001 0.000 0.272 72 L C -2.023 174.637 176.870 -0.351 0.000 1.124 72 L CA -1.241 53.479 54.840 -0.201 0.000 0.816 72 L CB 0.595 42.559 42.059 -0.159 0.000 1.129 72 L HN 0.373 nan 8.230 nan 0.000 0.448 73 P HA -0.025 nan 4.420 nan 0.000 0.271 73 P C -0.428 176.691 177.300 -0.302 0.000 1.218 73 P CA -0.057 62.874 63.100 -0.282 0.000 0.780 73 P CB 0.347 31.958 31.700 -0.148 0.000 0.901 74 W N 1.391 122.600 121.300 -0.152 0.000 2.848 74 W HA -0.046 4.614 4.660 -0.001 0.000 0.241 74 W C 1.167 177.606 176.519 -0.133 0.000 1.289 74 W CA 0.371 57.648 57.345 -0.113 0.000 1.396 74 W CB -0.837 28.508 29.460 -0.192 0.000 1.138 74 W HN 0.402 nan 8.180 nan 0.000 0.677 75 N N -1.287 117.393 118.700 -0.033 0.000 2.170 75 N HA 0.048 4.788 4.740 -0.001 0.000 0.222 75 N C -0.036 175.390 175.510 -0.139 0.000 1.218 75 N CA -0.098 52.861 53.050 -0.151 0.000 0.889 75 N CB -0.660 37.759 38.487 -0.114 0.000 1.083 75 N HN -0.277 nan 8.380 nan 0.000 0.520 76 S N 0.435 116.067 115.700 -0.114 0.000 2.558 76 S HA 0.254 4.724 4.470 -0.001 0.000 0.287 76 S C 1.532 176.065 174.600 -0.112 0.000 1.321 76 S CA 0.139 58.276 58.200 -0.105 0.000 1.048 76 S CB 0.891 64.019 63.200 -0.120 0.000 0.844 76 S HN 0.545 nan 8.310 nan 0.000 0.512 77 A N 2.926 125.694 122.820 -0.086 0.000 1.933 77 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 77 A C 2.218 179.739 177.584 -0.104 0.000 1.175 77 A CA 2.022 54.009 52.037 -0.084 0.000 0.628 77 A CB -1.292 17.675 19.000 -0.056 0.000 0.814 77 A HN 0.808 nan 8.150 nan 0.000 0.444 78 T N -0.456 114.035 114.554 -0.105 0.000 2.737 78 T HA -0.108 4.241 4.350 -0.001 0.000 0.265 78 T C 1.823 176.420 174.700 -0.173 0.000 1.038 78 T CA 1.494 63.520 62.100 -0.122 0.000 1.144 78 T CB -0.566 68.233 68.868 -0.116 0.000 0.866 78 T HN 0.134 nan 8.240 nan 0.000 0.434 79 V N 1.886 121.692 119.914 -0.180 0.000 2.490 79 V HA -0.086 4.033 4.120 -0.001 0.000 0.250 79 V C 2.432 178.465 176.094 -0.103 0.000 1.061 79 V CA 1.225 63.402 62.300 -0.204 0.000 1.064 79 V CB -0.834 30.924 31.823 -0.108 0.000 0.670 79 V HN 0.473 nan 8.190 nan 0.000 0.461 80 L N -0.264 120.861 121.223 -0.163 0.000 2.349 80 L HA -0.176 4.163 4.340 -0.001 0.000 0.220 80 L C 2.315 179.045 176.870 -0.232 0.000 1.130 80 L CA 1.015 55.654 54.840 -0.335 0.000 0.791 80 L CB -0.478 41.381 42.059 -0.333 0.000 0.918 80 L HN 0.390 nan 8.230 nan 0.000 0.444 81 Q N -0.793 118.927 119.800 -0.134 0.000 2.360 81 Q HA 0.101 4.440 4.340 -0.001 0.000 0.202 81 Q C 0.610 176.579 176.000 -0.052 0.000 0.915 81 Q CA 0.336 56.088 55.803 -0.084 0.000 0.943 81 Q CB 0.357 29.046 28.738 -0.082 0.000 1.064 81 Q HN 0.471 nan 8.270 nan 0.000 0.511 82 Q N -0.239 119.523 119.800 -0.065 0.000 2.162 82 Q HA 0.149 4.489 4.340 -0.001 0.000 0.197 82 Q C 1.420 177.491 176.000 0.117 0.000 1.013 82 Q CA 0.204 55.975 55.803 -0.053 0.000 1.040 82 Q CB -0.003 28.469 28.738 -0.444 0.000 1.114 82 Q HN 0.145 nan 8.270 nan 0.000 0.547 83 T N -3.057 111.571 114.554 0.123 0.000 3.067 83 T HA 0.054 4.404 4.350 -0.001 0.000 0.257 83 T C -0.152 174.340 174.700 -0.345 0.000 1.105 83 T CA 0.605 62.634 62.100 -0.118 0.000 1.104 83 T CB 0.016 68.721 68.868 -0.272 0.000 0.925 83 T HN 0.351 nan 8.240 nan 0.000 0.498 84 Y N 2.624 123.134 120.300 0.350 0.000 2.376 84 Y HA 0.579 5.129 4.550 -0.001 0.000 0.326 84 Y C 0.038 176.173 175.900 0.391 0.000 0.970 84 Y CA -1.496 56.762 58.100 0.262 0.000 1.248 84 Y CB 0.856 39.544 38.460 0.380 0.000 1.117 84 Y HN 0.497 nan 8.280 nan 0.000 0.476 85 H N -0.882 118.393 119.070 0.342 0.000 2.990 85 H HA 0.730 5.285 4.556 -0.000 0.000 0.343 85 H C 0.207 175.607 175.328 0.120 0.000 1.270 85 H CA -0.866 55.347 56.048 0.275 0.000 1.118 85 H CB 0.857 30.682 29.762 0.105 0.000 1.861 85 H HN 0.402 nan 8.280 nan 0.000 0.544 86 A N -0.424 122.571 122.820 0.291 0.000 2.019 86 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 86 A C 0.926 178.664 177.584 0.257 0.000 1.164 86 A CA 1.476 53.599 52.037 0.142 0.000 0.644 86 A CB -1.218 17.808 19.000 0.043 0.000 0.805 86 A HN 0.834 nan 8.150 nan 0.000 0.449 87 H N -0.870 118.469 119.070 0.449 0.000 2.567 87 H HA 0.193 4.748 4.556 -0.001 0.000 0.294 87 H C 0.218 175.729 175.328 0.305 0.000 1.050 87 H CA -0.631 55.588 56.048 0.286 0.000 1.168 87 H CB 0.077 29.922 29.762 0.139 0.000 1.422 87 H HN 0.332 nan 8.280 nan 0.000 0.562 88 R N 0.151 120.789 120.500 0.231 0.000 2.490 88 R HA 0.114 4.453 4.340 -0.001 0.000 0.278 88 R C 1.075 177.410 176.300 0.059 0.000 1.069 88 R CA -0.209 55.920 56.100 0.049 0.000 1.080 88 R CB 1.043 31.238 30.300 -0.176 0.000 1.030 88 R HN 0.158 nan 8.270 nan 0.000 0.491 89 S N 1.407 117.136 115.700 0.048 0.000 2.423 89 S HA -0.180 4.289 4.470 -0.001 0.000 0.238 89 S C 1.051 175.657 174.600 0.010 0.000 1.028 89 S CA 1.950 60.170 58.200 0.032 0.000 1.000 89 S CB -0.190 63.025 63.200 0.026 0.000 0.797 89 S HN 0.755 nan 8.310 nan 0.000 0.487 90 D N 0.401 120.800 120.400 -0.002 0.000 2.363 90 D HA 0.380 5.020 4.640 -0.001 0.000 0.214 90 D C 1.470 177.749 176.300 -0.035 0.000 1.093 90 D CA 0.584 54.576 54.000 -0.013 0.000 0.837 90 D CB -0.372 40.429 40.800 0.002 0.000 0.948 90 D HN 0.213 nan 8.370 nan 0.000 0.507 91 A N 1.308 124.108 122.820 -0.034 0.000 1.906 91 A HA -0.285 4.035 4.320 -0.001 0.000 0.222 91 A C 2.061 179.595 177.584 -0.083 0.000 1.282 91 A CA 2.148 54.151 52.037 -0.056 0.000 0.675 91 A CB -1.088 17.911 19.000 -0.001 0.000 0.838 91 A HN 0.358 nan 8.150 nan 0.000 0.469 92 L N -0.938 120.237 121.223 -0.080 0.000 2.042 92 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 92 L C 2.431 179.244 176.870 -0.095 0.000 1.076 92 L CA 2.653 57.428 54.840 -0.109 0.000 0.749 92 L CB -0.705 41.244 42.059 -0.184 0.000 0.893 92 L HN 0.459 nan 8.230 nan 0.000 0.432 93 Q N -0.848 118.905 119.800 -0.079 0.000 2.167 93 Q HA -0.033 4.306 4.340 -0.001 0.000 0.202 93 Q C 2.092 178.045 176.000 -0.077 0.000 0.970 93 Q CA 1.427 57.194 55.803 -0.059 0.000 0.855 93 Q CB -0.259 28.462 28.738 -0.027 0.000 0.911 93 Q HN 0.519 nan 8.270 nan 0.000 0.438 94 L N -1.695 119.461 121.223 -0.112 0.000 2.492 94 L HA 0.172 4.511 4.340 -0.001 0.000 0.223 94 L C 1.056 177.772 176.870 -0.257 0.000 1.132 94 L CA 0.507 55.233 54.840 -0.189 0.000 0.850 94 L CB -0.192 41.760 42.059 -0.177 0.000 0.966 94 L HN 0.439 nan 8.230 nan 0.000 0.454 95 G N 0.746 109.431 108.800 -0.191 0.000 2.136 95 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.242 95 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.242 95 G C 0.090 174.855 174.900 -0.224 0.000 0.989 95 G CA -0.287 44.718 45.100 -0.160 0.000 0.682 95 G HN 0.215 nan 8.290 nan 0.000 0.522 96 L N 0.684 121.692 121.223 -0.358 0.000 2.257 96 L HA 0.688 5.027 4.340 -0.001 0.000 0.290 96 L C 1.031 177.744 176.870 -0.263 0.000 1.044 96 L CA 0.061 54.548 54.840 -0.587 0.000 0.810 96 L CB 1.126 42.845 42.059 -0.568 0.000 1.193 96 L HN 0.282 nan 8.230 nan 0.000 0.425 97 G N 2.228 110.773 108.800 -0.425 0.000 3.021 97 G HA2 0.368 4.328 3.960 -0.001 0.000 0.290 97 G HA3 0.368 4.328 3.960 -0.001 0.000 0.290 97 G C -0.923 173.782 174.900 -0.326 0.000 1.291 97 G CA -0.703 44.268 45.100 -0.214 0.000 0.834 97 G HN 0.425 nan 8.290 nan 0.000 0.564 98 K N 1.472 121.838 120.400 -0.056 0.000 2.243 98 K HA 0.360 4.680 4.320 -0.001 0.000 0.232 98 K C -0.358 176.248 176.600 0.010 0.000 1.237 98 K CA 0.057 56.336 56.287 -0.012 0.000 1.161 98 K CB -0.387 32.155 32.500 0.070 0.000 1.505 98 K HN 0.705 nan 8.250 nan 0.000 0.271 99 H N -1.966 117.110 119.070 0.010 0.000 2.888 99 H HA 0.244 4.799 4.556 -0.001 0.000 0.267 99 H C -0.769 174.463 175.328 -0.159 0.000 1.482 99 H CA -1.258 54.660 56.048 -0.216 0.000 1.165 99 H CB 0.265 29.708 29.762 -0.533 0.000 1.866 99 H HN 0.071 nan 8.280 nan 0.000 0.599 100 N N -0.541 118.076 118.700 -0.137 0.000 2.517 100 N HA 0.110 4.849 4.740 -0.001 0.000 0.285 100 N C -1.396 174.207 175.510 0.155 0.000 1.528 100 N CA -0.432 52.550 53.050 -0.113 0.000 0.892 100 N CB -0.328 38.050 38.487 -0.181 0.000 1.356 100 N HN 0.405 nan 8.380 nan 0.000 0.495 101 Y N 0.502 121.201 120.300 0.664 0.000 2.309 101 Y HA 0.296 4.845 4.550 -0.000 0.000 0.327 101 Y C 1.286 177.494 175.900 0.513 0.000 1.172 101 Y CA -1.561 56.770 58.100 0.385 0.000 1.280 101 Y CB 0.484 38.970 38.460 0.044 0.000 1.234 101 Y HN 0.071 nan 8.280 nan 0.000 0.512 102 c N 5.429 124.329 118.600 0.500 0.000 2.611 102 c HA 0.315 4.884 4.570 -0.001 0.000 0.416 102 c C 0.726 174.984 174.090 0.280 0.000 1.366 102 c CA -0.444 56.097 56.329 0.355 0.000 1.761 102 c CB -0.977 41.682 42.510 0.248 0.000 2.619 102 c HN 0.686 nan 8.230 nan 0.000 0.606 103 R N 1.911 122.411 120.500 0.000 0.000 2.846 103 R HA 0.421 4.761 4.340 -0.001 0.000 0.263 103 R C -0.875 175.094 176.300 -0.552 0.000 1.080 103 R CA -0.777 55.162 56.100 -0.269 0.000 0.961 103 R CB 1.037 30.980 30.300 -0.594 0.000 1.231 103 R HN 0.636 nan 8.270 nan 0.000 0.465 104 N N 1.019 119.449 118.700 -0.449 0.000 2.673 104 N HA 0.191 4.931 4.740 -0.001 0.000 0.265 104 N C -2.114 173.296 175.510 -0.167 0.000 1.709 104 N CA -1.233 51.653 53.050 -0.274 0.000 0.792 104 N CB 0.684 39.133 38.487 -0.062 0.000 1.286 104 N HN 0.157 nan 8.380 nan 0.000 0.506 105 P HA -0.027 nan 4.420 nan 0.000 0.226 105 P C 0.095 177.283 177.300 -0.187 0.000 1.153 105 P CA 1.059 63.957 63.100 -0.338 0.000 0.777 105 P CB 0.251 31.620 31.700 -0.552 0.000 0.794 106 D N -1.495 118.808 120.400 -0.161 0.000 2.368 106 D HA 0.007 4.647 4.640 -0.001 0.000 0.218 106 D C 0.099 176.403 176.300 0.007 0.000 1.112 106 D CA -0.695 53.282 54.000 -0.039 0.000 0.834 106 D CB -1.329 39.459 40.800 -0.020 0.000 0.953 106 D HN 0.026 nan 8.370 nan 0.000 0.505 107 N N -0.087 118.622 118.700 0.016 0.000 2.776 107 N HA -0.178 4.561 4.740 -0.001 0.000 0.250 107 N C -0.239 175.240 175.510 -0.052 0.000 1.112 107 N CA 0.284 53.271 53.050 -0.105 0.000 0.733 107 N CB -0.748 37.574 38.487 -0.274 0.000 1.097 107 N HN 0.266 nan 8.380 nan 0.000 0.558 108 R N 0.451 120.961 120.500 0.017 0.000 2.919 108 R HA 0.069 4.408 4.340 -0.001 0.000 0.284 108 R C 1.835 178.124 176.300 -0.017 0.000 1.104 108 R CA 0.389 56.478 56.100 -0.018 0.000 1.207 108 R CB 0.239 30.510 30.300 -0.048 0.000 1.162 108 R HN 0.358 nan 8.270 nan 0.000 0.561 109 R N 0.769 121.255 120.500 -0.024 0.000 2.105 109 R HA -0.139 4.200 4.340 -0.001 0.000 0.239 109 R C 0.291 176.577 176.300 -0.024 0.000 1.135 109 R CA 1.414 57.511 56.100 -0.005 0.000 0.967 109 R CB -0.233 30.072 30.300 0.008 0.000 0.861 109 R HN 0.567 nan 8.270 nan 0.000 0.442 110 R N -0.433 120.023 120.500 -0.074 0.000 2.817 110 R HA 0.559 4.899 4.340 -0.001 0.000 0.268 110 R C -3.128 173.050 176.300 -0.202 0.000 1.027 110 R CA -2.565 53.356 56.100 -0.298 0.000 0.928 110 R CB 1.108 31.300 30.300 -0.179 0.000 1.228 110 R HN -0.170 nan 8.270 nan 0.000 0.469 111 P HA 0.101 nan 4.420 nan 0.000 0.271 111 P C -0.916 176.401 177.300 0.027 0.000 1.216 111 P CA -0.248 62.733 63.100 -0.199 0.000 0.776 111 P CB 0.344 31.834 31.700 -0.350 0.000 0.881 112 W N 2.087 123.356 121.300 -0.052 0.000 3.165 112 W HA 0.703 5.362 4.660 -0.001 0.000 0.351 112 W C -1.463 175.112 176.519 0.093 0.000 1.164 112 W CA -0.993 56.340 57.345 -0.020 0.000 1.074 112 W CB 0.483 29.896 29.460 -0.079 0.000 1.499 112 W HN 0.633 nan 8.180 nan 0.000 0.600 113 c N -1.093 117.669 118.600 0.269 0.000 3.312 113 c HA 0.640 5.210 4.570 -0.001 0.000 0.332 113 c C -1.034 173.083 174.090 0.045 0.000 1.340 113 c CA -1.088 55.200 56.329 -0.068 0.000 1.265 113 c CB 0.675 43.098 42.510 -0.145 0.000 1.563 113 c HN 0.664 nan 8.230 nan 0.000 0.471 114 Y N 0.676 120.937 120.300 -0.065 0.000 2.326 114 Y HA 0.619 5.168 4.550 -0.000 0.000 0.333 114 Y C 0.732 176.596 175.900 -0.060 0.000 1.240 114 Y CA -0.128 57.991 58.100 0.032 0.000 1.365 114 Y CB 0.748 39.215 38.460 0.012 0.000 1.289 114 Y HN 0.650 nan 8.280 nan 0.000 0.548 115 V N 1.500 121.504 119.914 0.150 0.000 2.841 115 V HA 0.235 4.355 4.120 -0.001 0.000 0.310 115 V C -0.886 175.238 176.094 0.049 0.000 1.090 115 V CA -1.208 61.127 62.300 0.060 0.000 0.930 115 V CB 1.986 33.838 31.823 0.048 0.000 1.014 115 V HN 0.593 nan 8.190 nan 0.000 0.425 116 Q N 2.628 122.438 119.800 0.016 0.000 2.389 116 Q HA 0.432 4.771 4.340 -0.001 0.000 0.244 116 Q C -1.062 174.945 176.000 0.012 0.000 1.056 116 Q CA 0.120 55.928 55.803 0.007 0.000 0.908 116 Q CB 0.909 29.641 28.738 -0.010 0.000 1.273 116 Q HN 0.574 nan 8.270 nan 0.000 0.471 117 V N 5.281 125.206 119.914 0.018 0.000 2.275 117 V HA 0.668 4.788 4.120 -0.001 0.000 0.272 117 V C 1.003 177.104 176.094 0.011 0.000 1.028 117 V CA 0.239 62.548 62.300 0.016 0.000 0.810 117 V CB 0.019 31.856 31.823 0.023 0.000 1.043 117 V HN 1.007 nan 8.190 nan 0.000 0.453 118 G N 4.509 113.312 108.800 0.006 0.000 2.543 118 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.286 118 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.286 118 G C 0.322 175.222 174.900 0.000 0.000 1.153 118 G CA 0.398 45.500 45.100 0.003 0.000 0.968 118 G HN 0.609 nan 8.290 nan 0.000 0.544 119 L N 2.000 123.223 121.223 -0.001 0.000 2.818 119 L HA 0.343 4.682 4.340 -0.001 0.000 0.243 119 L C 0.776 177.643 176.870 -0.004 0.000 1.185 119 L CA 0.198 55.035 54.840 -0.005 0.000 0.988 119 L CB -0.025 42.031 42.059 -0.005 0.000 1.292 119 L HN 0.559 nan 8.230 nan 0.000 0.519 120 K N 0.267 120.668 120.400 0.003 0.000 2.397 120 K HA 0.519 4.839 4.320 -0.001 0.000 0.253 120 K C -2.979 173.633 176.600 0.020 0.000 0.932 120 K CA -1.939 54.353 56.287 0.008 0.000 0.795 120 K CB 2.394 34.902 32.500 0.013 0.000 1.159 120 K HN -0.301 nan 8.250 nan 0.000 0.424 121 P HA 0.237 nan 4.420 nan 0.000 0.256 121 P C -0.601 176.787 177.300 0.147 0.000 1.689 121 P CA -0.266 62.861 63.100 0.045 0.000 1.124 121 P CB 0.303 31.969 31.700 -0.057 0.000 1.766 122 L N 2.587 123.900 121.223 0.151 0.000 2.360 122 L HA 0.396 4.735 4.340 -0.001 0.000 0.271 122 L C 0.644 177.631 176.870 0.195 0.000 1.057 122 L CA -1.362 53.572 54.840 0.156 0.000 0.803 122 L CB 1.459 43.562 42.059 0.074 0.000 1.207 122 L HN -0.009 nan 8.230 nan 0.000 0.445 123 V N 2.419 122.393 119.914 0.101 0.000 2.637 123 V HA 0.107 4.227 4.120 -0.001 0.000 0.296 123 V C 0.024 176.115 176.094 -0.006 0.000 1.046 123 V CA -0.176 62.096 62.300 -0.047 0.000 1.066 123 V CB 0.908 32.487 31.823 -0.406 0.000 0.968 123 V HN 0.656 nan 8.190 nan 0.000 0.483 124 Q N 3.296 123.148 119.800 0.087 0.000 2.289 124 Q HA 0.403 4.743 4.340 -0.001 0.000 0.270 124 Q C -0.723 175.361 176.000 0.140 0.000 1.038 124 Q CA -0.529 55.319 55.803 0.076 0.000 0.812 124 Q CB 2.538 31.319 28.738 0.071 0.000 1.300 124 Q HN 0.779 nan 8.270 nan 0.000 0.427 125 E N 0.897 121.149 120.200 0.088 0.000 2.373 125 E HA 0.198 4.548 4.350 -0.001 0.000 0.267 125 E C -0.121 176.522 176.600 0.072 0.000 1.032 125 E CA -0.118 56.345 56.400 0.105 0.000 0.889 125 E CB 0.851 30.582 29.700 0.050 0.000 0.984 125 E HN 0.520 nan 8.360 nan 0.000 0.425 126 c N 2.237 120.869 118.600 0.053 0.000 2.574 126 c HA 0.172 4.741 4.570 -0.001 0.000 0.335 126 c C 1.896 175.962 174.090 -0.040 0.000 1.493 126 c CA -0.596 55.743 56.329 0.018 0.000 2.217 126 c CB 0.242 42.763 42.510 0.019 0.000 2.056 126 c HN 0.846 nan 8.230 nan 0.000 0.607 127 M N 0.826 120.385 119.600 -0.068 0.000 2.394 127 M HA 0.036 4.516 4.480 -0.001 0.000 0.266 127 M C 0.820 176.906 176.300 -0.357 0.000 1.098 127 M CA 0.793 55.993 55.300 -0.166 0.000 1.149 127 M CB -0.750 31.795 32.600 -0.092 0.000 1.369 127 M HN 0.710 nan 8.290 nan 0.000 0.450 128 V N 0.343 120.136 119.914 -0.201 0.000 2.814 128 V HA -0.069 4.050 4.120 -0.001 0.000 0.307 128 V C 0.408 176.407 176.094 -0.159 0.000 1.089 128 V CA 0.116 62.316 62.300 -0.167 0.000 1.212 128 V CB -0.211 31.566 31.823 -0.078 0.000 0.912 128 V HN 0.279 nan 8.190 nan 0.000 0.497 129 H N 1.273 120.363 119.070 0.034 0.000 2.915 129 H HA 0.507 5.063 4.556 -0.001 0.000 0.298 129 H C -0.685 174.342 175.328 -0.501 0.000 1.516 129 H CA -0.676 55.333 56.048 -0.065 0.000 1.480 129 H CB 1.026 30.753 29.762 -0.058 0.000 1.847 129 H HN 0.799 nan 8.280 nan 0.000 0.806 130 D N -0.626 119.507 120.400 -0.445 0.000 2.372 130 D HA 0.060 4.700 4.640 -0.001 0.000 0.243 130 D C 0.775 176.884 176.300 -0.318 0.000 1.121 130 D CA -0.106 53.492 54.000 -0.670 0.000 0.898 130 D CB 0.775 41.340 40.800 -0.391 0.000 1.202 130 D HN 0.358 nan 8.370 nan 0.000 0.428 131 c N 1.819 120.259 118.600 -0.267 0.000 2.430 131 c HA 0.141 4.711 4.570 -0.001 0.000 0.288 131 c C 1.416 175.449 174.090 -0.096 0.000 1.448 131 c CA -0.035 56.218 56.329 -0.126 0.000 1.784 131 c CB -1.599 40.866 42.510 -0.076 0.000 1.776 131 c HN 0.638 nan 8.230 nan 0.000 0.547 132 A N 0.000 122.749 122.820 -0.119 0.000 2.254 132 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 132 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 132 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486