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 2oj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGEASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 E N 0.360 120.557 120.200 -0.004 0.000 2.145 2 E HA 0.470 4.763 4.350 -0.095 0.000 0.270 2 E C -0.868 175.723 176.600 -0.014 0.000 0.906 2 E CA -0.334 56.047 56.400 -0.033 0.000 0.761 2 E CB 1.232 30.910 29.700 -0.038 0.000 1.116 2 E HN 0.418 nan 8.360 nan 0.000 0.408 3 c N 2.219 120.747 118.600 -0.121 0.000 2.563 3 c HA 0.279 4.792 4.570 -0.095 0.000 0.307 3 c C 0.647 174.193 174.090 -0.906 0.000 1.371 3 c CA -0.425 55.775 56.329 -0.216 0.000 1.772 3 c CB -1.441 40.990 42.510 -0.131 0.000 2.283 3 c HN 0.571 nan 8.230 nan 0.000 0.570 4 S N -0.627 114.625 115.700 -0.746 0.000 2.661 4 S HA 0.864 5.277 4.470 -0.095 0.000 0.285 4 S C -1.203 173.049 174.600 -0.579 0.000 1.138 4 S CA -0.674 56.989 58.200 -0.897 0.000 0.855 4 S CB 2.073 64.967 63.200 -0.510 0.000 1.136 4 S HN 0.246 nan 8.310 nan 0.000 0.484 5 V N 0.708 120.336 119.914 -0.477 0.000 2.966 5 V HA 0.417 4.480 4.120 -0.095 0.000 0.288 5 V C -2.288 173.662 176.094 -0.239 0.000 1.380 5 V CA -0.601 61.561 62.300 -0.229 0.000 0.966 5 V CB 2.217 34.016 31.823 -0.041 0.000 1.115 5 V HN 1.037 nan 8.190 nan 0.000 0.436 6 D N 5.893 126.195 120.400 -0.164 0.000 2.232 6 D HA 0.669 5.252 4.640 -0.095 0.000 0.242 6 D C -0.228 176.002 176.300 -0.116 0.000 1.093 6 D CA 0.286 54.200 54.000 -0.142 0.000 0.845 6 D CB 1.552 42.296 40.800 -0.094 0.000 1.124 6 D HN 0.533 nan 8.370 nan 0.000 0.467 7 I N 1.099 121.593 120.570 -0.126 0.000 2.846 7 I HA 0.383 4.495 4.170 -0.095 0.000 0.307 7 I C -0.071 176.072 176.117 0.044 0.000 1.053 7 I CA -0.946 60.313 61.300 -0.069 0.000 1.050 7 I CB 1.816 39.700 38.000 -0.193 0.000 1.239 7 I HN 0.009 nan 8.210 nan 0.000 0.439 8 Q N 1.690 121.569 119.800 0.133 0.000 2.372 8 Q HA 0.605 4.888 4.340 -0.095 0.000 0.273 8 Q C -0.691 175.397 176.000 0.147 0.000 1.078 8 Q CA -0.850 55.032 55.803 0.131 0.000 0.806 8 Q CB 2.906 31.686 28.738 0.069 0.000 1.332 8 Q HN 0.871 nan 8.270 nan 0.000 0.435 9 G N 1.839 110.593 108.800 -0.076 0.000 2.728 9 G HA2 0.373 4.276 3.960 -0.095 0.000 0.296 9 G HA3 0.373 4.276 3.960 -0.095 0.000 0.296 9 G C -0.604 173.981 174.900 -0.526 0.000 1.401 9 G CA -0.511 44.256 45.100 -0.555 0.000 1.007 9 G HN 0.605 nan 8.290 nan 0.000 0.527 10 N N 0.800 119.319 118.700 -0.301 0.000 2.413 10 N HA 0.206 4.889 4.740 -0.095 0.000 0.266 10 N C 0.333 175.843 175.510 -0.001 0.000 1.238 10 N CA -0.845 52.151 53.050 -0.090 0.000 0.972 10 N CB 0.948 39.417 38.487 -0.030 0.000 1.210 10 N HN 0.087 nan 8.380 nan 0.000 0.547 11 D N -1.131 119.342 120.400 0.121 0.000 2.403 11 D HA -0.078 4.505 4.640 -0.095 0.000 0.227 11 D C 0.389 176.699 176.300 0.017 0.000 0.995 11 D CA 0.923 54.998 54.000 0.124 0.000 0.928 11 D CB -0.105 40.756 40.800 0.101 0.000 0.887 11 D HN 0.511 nan 8.370 nan 0.000 0.529 12 Q N -0.565 119.215 119.800 -0.032 0.000 2.320 12 Q HA 0.272 4.555 4.340 -0.095 0.000 0.201 12 Q C 0.605 176.523 176.000 -0.136 0.000 0.910 12 Q CA -0.196 55.569 55.803 -0.064 0.000 0.946 12 Q CB 0.065 28.774 28.738 -0.049 0.000 1.062 12 Q HN 0.143 nan 8.270 nan 0.000 0.503 13 M N 0.686 120.161 119.600 -0.209 0.000 2.417 13 M HA -0.277 4.146 4.480 -0.095 0.000 0.205 13 M C -1.528 174.530 176.300 -0.403 0.000 0.452 13 M CA 0.473 55.532 55.300 -0.402 0.000 0.512 13 M CB -0.894 31.470 32.600 -0.394 0.000 1.774 13 M HN 0.367 nan 8.290 nan 0.000 0.874 14 Q N -0.620 118.922 119.800 -0.431 0.000 2.418 14 Q HA 0.713 4.996 4.340 -0.095 0.000 0.282 14 Q C -1.298 174.498 176.000 -0.341 0.000 1.044 14 Q CA -1.132 54.474 55.803 -0.328 0.000 0.813 14 Q CB 1.218 29.878 28.738 -0.130 0.000 1.428 14 Q HN 0.209 nan 8.270 nan 0.000 0.402 15 F N 2.142 122.059 119.950 -0.056 0.000 2.379 15 F HA 0.248 4.719 4.527 -0.094 0.000 0.332 15 F C 1.079 176.904 175.800 0.042 0.000 1.096 15 F CA -1.021 56.992 58.000 0.022 0.000 1.105 15 F CB 1.133 40.258 39.000 0.207 0.000 1.189 15 F HN 0.735 nan 8.300 nan 0.000 0.515 16 N N 0.078 118.944 118.700 0.277 0.000 2.362 16 N HA 0.041 4.724 4.740 -0.095 0.000 0.211 16 N C -0.326 175.274 175.510 0.150 0.000 1.170 16 N CA 0.157 53.301 53.050 0.156 0.000 0.828 16 N CB 0.325 38.869 38.487 0.096 0.000 1.034 16 N HN 0.526 nan 8.380 nan 0.000 0.475 17 T N -0.426 114.259 114.554 0.218 0.000 3.087 17 T HA 0.265 4.558 4.350 -0.095 0.000 0.351 17 T C -1.072 173.838 174.700 0.350 0.000 1.520 17 T CA -0.835 61.385 62.100 0.200 0.000 1.111 17 T CB 0.294 69.228 68.868 0.110 0.000 1.353 17 T HN 0.432 nan 8.240 nan 0.000 0.481 18 N N 1.894 120.787 118.700 0.322 0.000 2.170 18 N HA 0.528 5.211 4.740 -0.095 0.000 0.222 18 N C -0.126 175.618 175.510 0.390 0.000 1.218 18 N CA -0.751 52.520 53.050 0.367 0.000 0.889 18 N CB 1.276 39.872 38.487 0.182 0.000 1.083 18 N HN 0.594 nan 8.380 nan 0.000 0.520 19 A N 1.157 124.214 122.820 0.394 0.000 2.491 19 A HA 0.572 4.835 4.320 -0.095 0.000 0.293 19 A C -1.345 176.377 177.584 0.229 0.000 1.047 19 A CA -0.546 51.697 52.037 0.344 0.000 0.735 19 A CB 1.161 20.273 19.000 0.187 0.000 1.281 19 A HN 0.184 nan 8.150 nan 0.000 0.398 20 I N 1.453 122.154 120.570 0.218 0.000 2.530 20 I HA 0.547 4.660 4.170 -0.095 0.000 0.297 20 I C -0.220 175.905 176.117 0.014 0.000 1.011 20 I CA -0.495 60.836 61.300 0.050 0.000 1.107 20 I CB 2.665 40.628 38.000 -0.061 0.000 1.285 20 I HN 0.601 nan 8.210 nan 0.000 0.436 21 T N 4.695 119.222 114.554 -0.044 0.000 2.812 21 T HA 0.419 4.712 4.350 -0.095 0.000 0.282 21 T C -0.415 174.176 174.700 -0.182 0.000 0.990 21 T CA -0.446 61.617 62.100 -0.062 0.000 0.960 21 T CB 1.780 70.646 68.868 -0.003 0.000 0.948 21 T HN 0.136 nan 8.240 nan 0.000 0.438 22 V N 3.669 123.442 119.914 -0.235 0.000 2.407 22 V HA 0.248 4.311 4.120 -0.095 0.000 0.278 22 V C 0.475 176.520 176.094 -0.082 0.000 1.037 22 V CA -0.802 61.306 62.300 -0.320 0.000 0.900 22 V CB 1.487 33.084 31.823 -0.377 0.000 0.983 22 V HN 0.856 nan 8.190 nan 0.000 0.459 23 D N 3.939 124.340 120.400 0.002 0.000 2.390 23 D HA 0.039 4.622 4.640 -0.095 0.000 0.249 23 D C 1.125 177.437 176.300 0.021 0.000 1.144 23 D CA -0.147 53.868 54.000 0.025 0.000 0.880 23 D CB 1.058 41.887 40.800 0.048 0.000 1.182 23 D HN 0.604 nan 8.370 nan 0.000 0.451 24 K N 1.919 122.330 120.400 0.017 0.000 2.189 24 K HA -0.235 4.028 4.320 -0.095 0.000 0.207 24 K C 1.648 178.258 176.600 0.018 0.000 1.046 24 K CA 1.908 58.206 56.287 0.018 0.000 0.928 24 K CB 0.043 32.553 32.500 0.017 0.000 0.720 24 K HN 0.433 nan 8.250 nan 0.000 0.458 25 S N -0.447 115.263 115.700 0.017 0.000 2.489 25 S HA -0.006 4.407 4.470 -0.095 0.000 0.228 25 S C 0.907 175.515 174.600 0.012 0.000 0.995 25 S CA 0.098 58.306 58.200 0.013 0.000 0.934 25 S CB -0.517 62.688 63.200 0.009 0.000 0.771 25 S HN 0.252 nan 8.310 nan 0.000 0.522 26 c N 3.565 122.179 118.600 0.024 0.000 2.627 26 c HA 0.359 4.872 4.570 -0.095 0.000 0.404 26 c C 1.605 175.701 174.090 0.011 0.000 1.340 26 c CA -0.616 55.728 56.329 0.026 0.000 1.758 26 c CB 0.029 42.591 42.510 0.087 0.000 2.501 26 c HN 0.428 nan 8.230 nan 0.000 0.588 27 K N 1.659 122.054 120.400 -0.008 0.000 2.323 27 K HA 0.049 4.312 4.320 -0.095 0.000 0.197 27 K C 0.701 177.287 176.600 -0.025 0.000 1.043 27 K CA 0.777 57.058 56.287 -0.009 0.000 0.997 27 K CB 0.044 32.538 32.500 -0.011 0.000 0.807 27 K HN 0.904 nan 8.250 nan 0.000 0.497 28 Q N -1.085 118.681 119.800 -0.057 0.000 2.416 28 Q HA 0.522 4.805 4.340 -0.095 0.000 0.281 28 Q C -1.385 174.507 176.000 -0.180 0.000 1.067 28 Q CA -0.917 54.816 55.803 -0.117 0.000 0.809 28 Q CB 1.790 30.464 28.738 -0.108 0.000 1.418 28 Q HN -0.100 nan 8.270 nan 0.000 0.411 29 F N 0.607 120.173 119.950 -0.640 0.000 2.551 29 F HA 0.628 5.104 4.527 -0.084 0.000 0.316 29 F C -1.142 174.176 175.800 -0.802 0.000 1.089 29 F CA -0.277 57.257 58.000 -0.777 0.000 0.915 29 F CB 2.647 41.014 39.000 -1.055 0.000 1.186 29 F HN 0.621 nan 8.300 nan 0.000 0.456 30 T N 4.688 118.520 114.554 -1.203 0.000 2.841 30 T HA 0.629 4.922 4.350 -0.095 0.000 0.283 30 T C -1.306 172.893 174.700 -0.834 0.000 1.000 30 T CA -0.583 61.051 62.100 -0.776 0.000 0.977 30 T CB 1.704 70.242 68.868 -0.549 0.000 0.979 30 T HN 0.344 nan 8.240 nan 0.000 0.446 31 V N 4.452 124.069 119.914 -0.494 0.000 2.483 31 V HA 0.434 4.497 4.120 -0.095 0.000 0.297 31 V C -0.615 175.238 176.094 -0.403 0.000 1.027 31 V CA -1.008 60.970 62.300 -0.536 0.000 0.855 31 V CB 1.722 32.990 31.823 -0.924 0.000 0.995 31 V HN 0.800 nan 8.190 nan 0.000 0.424 32 N N 4.667 123.169 118.700 -0.329 0.000 2.469 32 N HA 0.435 5.118 4.740 -0.095 0.000 0.253 32 N C -0.868 174.546 175.510 -0.161 0.000 0.970 32 N CA -0.443 52.484 53.050 -0.205 0.000 0.940 32 N CB 2.587 40.972 38.487 -0.169 0.000 1.128 32 N HN 0.487 nan 8.380 nan 0.000 0.503 33 L N 2.233 123.401 121.223 -0.092 0.000 2.325 33 L HA 0.533 4.816 4.340 -0.095 0.000 0.279 33 L C 0.029 176.938 176.870 0.066 0.000 1.054 33 L CA -0.085 54.759 54.840 0.006 0.000 0.804 33 L CB 1.183 43.303 42.059 0.101 0.000 1.200 33 L HN 0.584 nan 8.230 nan 0.000 0.436 34 S N 1.917 117.677 115.700 0.100 0.000 2.588 34 S HA 0.474 4.887 4.470 -0.095 0.000 0.275 34 S C -1.022 173.691 174.600 0.189 0.000 1.130 34 S CA -0.695 57.581 58.200 0.125 0.000 0.855 34 S CB 1.138 64.384 63.200 0.075 0.000 1.116 34 S HN 0.824 nan 8.310 nan 0.000 0.472 35 H N 1.133 120.263 119.070 0.099 0.000 2.791 35 H HA 0.477 4.977 4.556 -0.094 0.000 0.272 35 H C -2.978 172.395 175.328 0.075 0.000 1.188 35 H CA -2.102 54.016 56.048 0.116 0.000 1.436 35 H CB 0.771 30.620 29.762 0.146 0.000 1.467 35 H HN 0.372 nan 8.280 nan 0.000 0.500 36 P HA 0.303 nan 4.420 nan 0.000 0.274 36 P C 0.084 177.541 177.300 0.262 0.000 1.231 36 P CA 0.520 63.739 63.100 0.198 0.000 0.790 36 P CB 1.408 33.176 31.700 0.113 0.000 0.951 37 G N 2.161 111.041 108.800 0.133 0.000 2.343 37 G HA2 -0.063 3.840 3.960 -0.095 0.000 0.562 37 G HA3 -0.063 3.840 3.960 -0.095 0.000 0.562 37 G C -0.063 174.850 174.900 0.022 0.000 1.269 37 G CA 0.070 45.229 45.100 0.098 0.000 1.011 37 G HN 0.629 nan 8.290 nan 0.000 0.498 38 N N -1.480 117.220 118.700 0.000 0.000 2.239 38 N HA 0.260 4.943 4.740 -0.095 0.000 0.208 38 N C 0.822 176.297 175.510 -0.058 0.000 1.200 38 N CA -0.042 52.991 53.050 -0.028 0.000 0.895 38 N CB 0.241 38.723 38.487 -0.008 0.000 1.085 38 N HN 0.628 nan 8.380 nan 0.000 0.500 39 L N 1.982 123.169 121.223 -0.060 0.000 2.461 39 L HA 0.335 4.618 4.340 -0.095 0.000 0.272 39 L C -1.853 174.932 176.870 -0.140 0.000 1.197 39 L CA -1.769 53.029 54.840 -0.071 0.000 0.836 39 L CB 0.144 42.184 42.059 -0.032 0.000 1.105 39 L HN 0.133 nan 8.230 nan 0.000 0.477 40 P HA 0.057 nan 4.420 nan 0.000 0.276 40 P C -0.055 177.212 177.300 -0.055 0.000 1.252 40 P CA -0.612 62.446 63.100 -0.070 0.000 0.802 40 P CB 1.064 32.753 31.700 -0.018 0.000 1.035 41 K N 0.802 121.192 120.400 -0.017 0.000 2.113 41 K HA -0.179 4.084 4.320 -0.095 0.000 0.208 41 K C 1.796 178.506 176.600 0.185 0.000 1.047 41 K CA 2.278 58.598 56.287 0.056 0.000 0.928 41 K CB -0.516 32.031 32.500 0.080 0.000 0.716 41 K HN 0.642 nan 8.250 nan 0.000 0.446 42 C N -1.215 118.187 119.300 0.170 0.000 2.456 42 C HA 0.113 4.516 4.460 -0.095 0.000 0.279 42 C C 2.116 177.306 174.990 0.334 0.000 1.427 42 C CA -0.178 58.995 59.018 0.259 0.000 1.778 42 C CB -0.555 27.273 27.740 0.146 0.000 1.842 42 C HN 0.180 nan 8.230 nan 0.000 0.531 43 V N -0.145 119.884 119.914 0.191 0.000 2.690 43 V HA 0.256 4.319 4.120 -0.095 0.000 0.240 43 V C 1.491 177.552 176.094 -0.055 0.000 1.078 43 V CA 1.271 63.662 62.300 0.151 0.000 1.102 43 V CB -0.233 31.629 31.823 0.065 0.000 0.800 43 V HN 0.465 nan 8.190 nan 0.000 0.479 44 M N 1.196 120.644 119.600 -0.253 0.000 3.114 44 M HA 0.544 4.967 4.480 -0.095 0.000 0.386 44 M C 0.286 176.175 176.300 -0.686 0.000 1.417 44 M CA -0.410 54.602 55.300 -0.480 0.000 0.785 44 M CB 0.241 32.756 32.600 -0.142 0.000 1.413 44 M HN 0.190 nan 8.290 nan 0.000 0.498 45 G N 0.459 108.764 108.800 -0.825 0.000 2.483 45 G HA2 0.443 4.346 3.960 -0.095 0.000 0.248 45 G HA3 0.443 4.346 3.960 -0.095 0.000 0.248 45 G C -0.761 173.862 174.900 -0.462 0.000 1.248 45 G CA -0.131 44.757 45.100 -0.354 0.000 0.838 45 G HN 0.602 nan 8.290 nan 0.000 0.566 46 H N 0.327 119.511 119.070 0.189 0.000 2.865 46 H HA 0.460 4.959 4.556 -0.095 0.000 0.372 46 H C -0.254 175.262 175.328 0.313 0.000 1.173 46 H CA -0.742 55.429 56.048 0.204 0.000 1.147 46 H CB 2.560 32.341 29.762 0.031 0.000 1.805 46 H HN 0.707 nan 8.280 nan 0.000 0.553 47 N N -0.388 118.628 118.700 0.527 0.000 2.853 47 N HA 0.204 4.887 4.740 -0.095 0.000 0.258 47 N C -1.871 173.990 175.510 0.584 0.000 1.444 47 N CA -0.924 52.415 53.050 0.481 0.000 0.837 47 N CB 1.714 40.440 38.487 0.398 0.000 1.489 47 N HN 0.623 nan 8.380 nan 0.000 0.529 48 W N 0.979 122.441 121.300 0.270 0.000 2.554 48 W HA 0.700 5.307 4.660 -0.090 0.000 0.324 48 W C -1.796 174.738 176.519 0.024 0.000 1.018 48 W CA -0.500 56.942 57.345 0.162 0.000 1.243 48 W CB 1.210 30.703 29.460 0.054 0.000 1.345 48 W HN 0.408 nan 8.180 nan 0.000 0.441 49 V N 7.378 126.915 119.914 -0.629 0.000 2.604 49 V HA 0.480 4.543 4.120 -0.095 0.000 0.305 49 V C -0.526 174.756 176.094 -1.354 0.000 1.043 49 V CA -1.137 60.687 62.300 -0.794 0.000 0.888 49 V CB 1.638 33.047 31.823 -0.691 0.000 0.995 49 V HN 0.513 nan 8.190 nan 0.000 0.429 50 L N 4.312 124.983 121.223 -0.920 0.000 2.346 50 L HA 0.885 5.168 4.340 -0.095 0.000 0.276 50 L C -0.107 176.543 176.870 -0.367 0.000 1.006 50 L CA 0.160 54.532 54.840 -0.780 0.000 0.817 50 L CB 1.944 43.521 42.059 -0.803 0.000 1.272 50 L HN 1.021 nan 8.230 nan 0.000 0.421 51 S N 1.008 116.637 115.700 -0.118 0.000 2.636 51 S HA 0.460 4.873 4.470 -0.095 0.000 0.268 51 S C -0.524 174.240 174.600 0.274 0.000 1.159 51 S CA -0.426 57.834 58.200 0.100 0.000 0.815 51 S CB 1.510 64.835 63.200 0.209 0.000 1.130 51 S HN 0.683 nan 8.310 nan 0.000 0.471 52 T N -0.678 114.038 114.554 0.270 0.000 2.860 52 T HA 0.621 4.914 4.350 -0.095 0.000 0.299 52 T C 1.693 176.457 174.700 0.107 0.000 1.045 52 T CA -0.172 62.046 62.100 0.197 0.000 1.071 52 T CB 0.525 69.442 68.868 0.081 0.000 0.985 52 T HN 1.443 nan 8.240 nan 0.000 0.537 53 A N 1.745 124.575 122.820 0.017 0.000 1.883 53 A HA 0.128 4.391 4.320 -0.095 0.000 0.217 53 A C 2.667 180.229 177.584 -0.037 0.000 1.186 53 A CA 1.829 53.858 52.037 -0.014 0.000 0.624 53 A CB -1.559 17.410 19.000 -0.052 0.000 0.822 53 A HN 1.297 nan 8.150 nan 0.000 0.444 54 A N -0.605 122.194 122.820 -0.036 0.000 2.024 54 A HA -0.170 4.093 4.320 -0.095 0.000 0.220 54 A C 1.660 179.228 177.584 -0.028 0.000 1.164 54 A CA 1.813 53.828 52.037 -0.037 0.000 0.643 54 A CB -0.399 18.582 19.000 -0.032 0.000 0.806 54 A HN 0.491 nan 8.150 nan 0.000 0.451 55 D N -1.312 119.089 120.400 0.001 0.000 2.333 55 D HA 0.006 4.589 4.640 -0.095 0.000 0.208 55 D C 1.745 178.039 176.300 -0.010 0.000 0.984 55 D CA 0.528 54.537 54.000 0.015 0.000 0.873 55 D CB -0.132 40.706 40.800 0.063 0.000 0.935 55 D HN 0.546 nan 8.370 nan 0.000 0.521 56 M N 0.872 120.432 119.600 -0.066 0.000 2.352 56 M HA -0.342 4.081 4.480 -0.095 0.000 0.260 56 M C 2.269 178.372 176.300 -0.328 0.000 1.068 56 M CA 1.889 57.004 55.300 -0.308 0.000 1.082 56 M CB -0.139 32.135 32.600 -0.543 0.000 1.262 56 M HN -0.113 nan 8.290 nan 0.000 0.444 57 Q N -0.642 119.009 119.800 -0.249 0.000 2.047 57 Q HA -0.225 4.058 4.340 -0.095 0.000 0.211 57 Q C 1.886 177.813 176.000 -0.121 0.000 1.005 57 Q CA 2.471 58.160 55.803 -0.189 0.000 0.866 57 Q CB -0.731 27.928 28.738 -0.132 0.000 0.938 57 Q HN 0.769 nan 8.270 nan 0.000 0.414 58 G N 0.019 108.774 108.800 -0.076 0.000 2.476 58 G HA2 -0.280 3.623 3.960 -0.095 0.000 0.218 58 G HA3 -0.280 3.623 3.960 -0.095 0.000 0.218 58 G C 1.452 176.340 174.900 -0.018 0.000 1.164 58 G CA 1.232 46.309 45.100 -0.038 0.000 0.768 58 G HN 0.346 nan 8.290 nan 0.000 0.560 59 V N 0.275 120.191 119.914 0.003 0.000 2.453 59 V HA -0.188 3.875 4.120 -0.095 0.000 0.252 59 V C 2.969 179.107 176.094 0.073 0.000 1.068 59 V CA 1.580 63.922 62.300 0.071 0.000 1.070 59 V CB -0.320 31.623 31.823 0.200 0.000 0.664 59 V HN 0.268 nan 8.190 nan 0.000 0.461 60 V N -0.883 119.024 119.914 -0.012 0.000 2.273 60 V HA -0.220 3.843 4.120 -0.095 0.000 0.242 60 V C 2.531 178.612 176.094 -0.022 0.000 1.035 60 V CA 2.466 64.754 62.300 -0.020 0.000 1.013 60 V CB -0.796 30.945 31.823 -0.137 0.000 0.652 60 V HN 0.552 nan 8.190 nan 0.000 0.452 61 T N 0.163 114.690 114.554 -0.045 0.000 2.597 61 T HA -0.259 4.034 4.350 -0.095 0.000 0.267 61 T C 1.630 176.321 174.700 -0.014 0.000 1.053 61 T CA 2.129 64.207 62.100 -0.037 0.000 1.165 61 T CB -0.455 68.389 68.868 -0.040 0.000 0.863 61 T HN 0.509 nan 8.240 nan 0.000 0.427 62 D N 0.265 120.664 120.400 -0.001 0.000 2.219 62 D HA 0.002 4.585 4.640 -0.095 0.000 0.205 62 D C 2.248 178.567 176.300 0.032 0.000 0.970 62 D CA 1.021 55.028 54.000 0.011 0.000 0.851 62 D CB -0.609 40.197 40.800 0.010 0.000 0.943 62 D HN 0.498 nan 8.370 nan 0.000 0.488 63 G N 1.492 110.322 108.800 0.050 0.000 2.484 63 G HA2 -0.265 3.638 3.960 -0.095 0.000 0.215 63 G HA3 -0.265 3.638 3.960 -0.095 0.000 0.215 63 G C 1.484 176.470 174.900 0.142 0.000 1.219 63 G CA 0.566 45.724 45.100 0.096 0.000 0.791 63 G HN 0.270 nan 8.290 nan 0.000 0.550 64 E N 0.804 121.041 120.200 0.061 0.000 2.065 64 E HA -0.188 4.105 4.350 -0.095 0.000 0.201 64 E C 2.880 179.536 176.600 0.094 0.000 1.016 64 E CA 1.040 57.440 56.400 0.001 0.000 0.818 64 E CB -0.339 29.283 29.700 -0.131 0.000 0.749 64 E HN 0.391 nan 8.360 nan 0.000 0.453 65 A N 1.126 123.970 122.820 0.039 0.000 2.024 65 A HA -0.192 4.071 4.320 -0.095 0.000 0.220 65 A C 2.277 179.887 177.584 0.043 0.000 1.164 65 A CA 1.564 53.619 52.037 0.030 0.000 0.643 65 A CB -0.452 18.553 19.000 0.008 0.000 0.806 65 A HN 0.128 nan 8.150 nan 0.000 0.451 66 S N -1.090 114.647 115.700 0.061 0.000 2.469 66 S HA 0.307 4.720 4.470 -0.095 0.000 0.238 66 S C 1.192 175.775 174.600 -0.029 0.000 0.998 66 S CA 0.824 59.036 58.200 0.020 0.000 0.957 66 S CB -0.712 62.499 63.200 0.018 0.000 0.764 66 S HN 1.786 nan 8.310 nan 0.000 0.514 67 G N 0.646 109.452 108.800 0.010 0.000 2.758 67 G HA2 -0.157 3.746 3.960 -0.095 0.000 0.686 67 G HA3 -0.157 3.746 3.960 -0.095 0.000 0.686 67 G C 0.092 174.602 174.900 -0.649 0.000 1.389 67 G CA -0.243 44.769 45.100 -0.147 0.000 0.845 67 G HN 0.249 nan 8.290 nan 0.000 0.572 68 L N 0.929 121.674 121.223 -0.797 0.000 1.989 68 L HA -0.012 4.271 4.340 -0.095 0.000 0.211 68 L C 2.829 179.427 176.870 -0.453 0.000 1.071 68 L CA 3.123 57.412 54.840 -0.918 0.000 0.749 68 L CB -0.729 41.081 42.059 -0.415 0.000 0.890 68 L HN 0.889 nan 8.230 nan 0.000 0.431 69 D N -1.229 119.020 120.400 -0.252 0.000 2.393 69 D HA -0.230 4.353 4.640 -0.095 0.000 0.220 69 D C 0.902 177.121 176.300 -0.135 0.000 0.974 69 D CA 0.908 54.821 54.000 -0.144 0.000 0.931 69 D CB -0.277 40.468 40.800 -0.092 0.000 0.889 69 D HN 0.364 nan 8.370 nan 0.000 0.512 70 K N 0.433 120.713 120.400 -0.199 0.000 2.440 70 K HA 0.058 4.321 4.320 -0.095 0.000 0.206 70 K C -0.300 176.225 176.600 -0.125 0.000 1.025 70 K CA -0.365 55.841 56.287 -0.135 0.000 1.135 70 K CB 0.285 32.715 32.500 -0.115 0.000 0.856 70 K HN -0.095 nan 8.250 nan 0.000 0.502 71 D N 0.807 121.109 120.400 -0.162 0.000 2.689 71 D HA -0.206 4.377 4.640 -0.095 0.000 0.237 71 D C -0.829 175.493 176.300 0.037 0.000 1.148 71 D CA 0.534 54.514 54.000 -0.032 0.000 0.656 71 D CB -1.792 39.052 40.800 0.074 0.000 1.050 71 D HN 0.240 nan 8.370 nan 0.000 0.426 72 Y N -2.076 118.234 120.300 0.016 0.000 2.968 72 Y HA -0.259 4.233 4.550 -0.095 0.000 0.215 72 Y C 0.556 176.455 175.900 -0.001 0.000 1.150 72 Y CA 0.647 58.740 58.100 -0.012 0.000 1.044 72 Y CB -1.140 37.306 38.460 -0.024 0.000 1.216 72 Y HN 0.373 nan 8.280 nan 0.000 0.537 73 L N 0.381 121.641 121.223 0.061 0.000 2.476 73 L HA 0.277 4.560 4.340 -0.095 0.000 0.269 73 L C 0.191 177.044 176.870 -0.028 0.000 0.965 73 L CA -1.136 53.704 54.840 -0.001 0.000 0.845 73 L CB 1.996 43.979 42.059 -0.126 0.000 1.259 73 L HN 0.055 nan 8.230 nan 0.000 0.403 74 K N 4.252 124.646 120.400 -0.010 0.000 2.491 74 K HA 0.103 4.366 4.320 -0.095 0.000 0.279 74 K C -2.322 174.258 176.600 -0.034 0.000 1.026 74 K CA -0.884 55.395 56.287 -0.013 0.000 1.070 74 K CB 0.654 33.153 32.500 -0.002 0.000 0.887 74 K HN 0.180 nan 8.250 nan 0.000 0.481 75 P HA 0.001 nan 4.420 nan 0.000 0.272 75 P C -0.973 176.322 177.300 -0.009 0.000 1.223 75 P CA 0.242 63.329 63.100 -0.022 0.000 0.784 75 P CB 0.422 32.116 31.700 -0.010 0.000 0.923 76 D N 0.301 120.703 120.400 0.003 0.000 2.686 76 D HA -0.209 4.374 4.640 -0.095 0.000 0.235 76 D C -0.568 175.740 176.300 0.013 0.000 1.160 76 D CA 0.732 54.742 54.000 0.018 0.000 0.645 76 D CB -1.288 39.524 40.800 0.020 0.000 1.039 76 D HN 0.224 nan 8.370 nan 0.000 0.423 77 D N -0.690 119.712 120.400 0.003 0.000 2.316 77 D HA 0.183 4.766 4.640 -0.095 0.000 0.245 77 D C 1.264 177.577 176.300 0.022 0.000 1.171 77 D CA 0.365 54.369 54.000 0.007 0.000 0.856 77 D CB 0.948 41.745 40.800 -0.006 0.000 1.090 77 D HN 0.184 nan 8.370 nan 0.000 0.476 78 S N 3.905 119.621 115.700 0.026 0.000 2.453 78 S HA -0.097 4.316 4.470 -0.095 0.000 0.231 78 S C 1.632 176.254 174.600 0.037 0.000 1.005 78 S CA 0.393 58.612 58.200 0.033 0.000 0.949 78 S CB 0.062 63.279 63.200 0.030 0.000 0.774 78 S HN 0.492 nan 8.310 nan 0.000 0.510 79 R N 0.687 121.209 120.500 0.037 0.000 2.189 79 R HA 0.164 4.447 4.340 -0.095 0.000 0.218 79 R C -0.078 176.250 176.300 0.047 0.000 1.074 79 R CA 0.380 56.509 56.100 0.049 0.000 0.991 79 R CB -0.243 30.090 30.300 0.055 0.000 0.883 79 R HN 0.272 nan 8.270 nan 0.000 0.457 80 V N 2.012 121.947 119.914 0.034 0.000 2.439 80 V HA 0.003 4.066 4.120 -0.095 0.000 0.271 80 V C 1.434 177.535 176.094 0.011 0.000 1.040 80 V CA 0.324 62.633 62.300 0.016 0.000 1.002 80 V CB 1.050 32.883 31.823 0.016 0.000 1.000 80 V HN 0.211 nan 8.190 nan 0.000 0.477 81 I N 3.686 124.222 120.570 -0.056 0.000 2.400 81 I HA 0.183 4.296 4.170 -0.095 0.000 0.248 81 I C 1.103 177.167 176.117 -0.090 0.000 1.109 81 I CA 1.183 62.426 61.300 -0.096 0.000 1.425 81 I CB 0.142 38.003 38.000 -0.232 0.000 1.094 81 I HN 0.714 nan 8.210 nan 0.000 0.425 82 A N -0.299 122.441 122.820 -0.132 0.000 2.609 82 A HA 0.724 4.987 4.320 -0.095 0.000 0.291 82 A C -1.372 176.264 177.584 0.087 0.000 1.096 82 A CA -0.365 51.650 52.037 -0.037 0.000 0.684 82 A CB 1.175 20.055 19.000 -0.200 0.000 1.282 82 A HN 0.490 nan 8.150 nan 0.000 0.412 83 H N -1.942 117.192 119.070 0.106 0.000 3.043 83 H HA 0.668 5.165 4.556 -0.097 0.000 0.317 83 H C -0.438 175.010 175.328 0.199 0.000 1.321 83 H CA -0.064 56.067 56.048 0.138 0.000 1.243 83 H CB 0.514 30.303 29.762 0.045 0.000 1.924 83 H HN 1.076 nan 8.280 nan 0.000 0.527 84 T N -0.847 113.878 114.554 0.285 0.000 2.864 84 T HA 0.546 4.839 4.350 -0.095 0.000 0.276 84 T C -0.094 174.791 174.700 0.309 0.000 1.006 84 T CA -1.195 61.024 62.100 0.198 0.000 0.970 84 T CB 1.164 70.183 68.868 0.251 0.000 1.420 84 T HN 0.638 nan 8.240 nan 0.000 0.601 85 K N 0.083 120.619 120.400 0.227 0.000 2.087 85 K HA 0.515 4.778 4.320 -0.095 0.000 0.255 85 K C -0.656 176.093 176.600 0.248 0.000 0.988 85 K CA -0.907 55.516 56.287 0.226 0.000 0.915 85 K CB 1.046 33.637 32.500 0.152 0.000 1.043 85 K HN 0.445 nan 8.250 nan 0.000 0.457 86 L N 4.363 125.728 121.223 0.237 0.000 2.361 86 L HA 0.278 4.561 4.340 -0.095 0.000 0.278 86 L C -0.510 176.496 176.870 0.227 0.000 1.113 86 L CA 0.275 55.280 54.840 0.276 0.000 0.849 86 L CB -0.114 42.117 42.059 0.287 0.000 1.155 86 L HN 0.505 nan 8.230 nan 0.000 0.452 87 I N 2.208 122.929 120.570 0.252 0.000 2.603 87 I HA 0.886 4.999 4.170 -0.095 0.000 0.300 87 I C 0.438 176.678 176.117 0.204 0.000 1.017 87 I CA -0.704 60.720 61.300 0.206 0.000 1.098 87 I CB 1.779 39.907 38.000 0.212 0.000 1.279 87 I HN 0.644 nan 8.210 nan 0.000 0.437 88 G N 2.309 111.162 108.800 0.088 0.000 2.532 88 G HA2 0.351 4.253 3.960 -0.095 0.000 0.291 88 G HA3 0.351 4.253 3.960 -0.095 0.000 0.291 88 G C -0.474 174.269 174.900 -0.261 0.000 1.349 88 G CA -0.676 44.386 45.100 -0.063 0.000 1.038 88 G HN 0.743 nan 8.290 nan 0.000 0.518 89 S N -1.493 113.875 115.700 -0.553 0.000 2.568 89 S HA 0.393 4.806 4.470 -0.095 0.000 0.282 89 S C 1.597 176.089 174.600 -0.179 0.000 1.338 89 S CA 1.182 59.029 58.200 -0.588 0.000 1.045 89 S CB 0.091 63.041 63.200 -0.418 0.000 0.873 89 S HN 2.175 nan 8.310 nan 0.000 0.516 90 G N 2.590 111.352 108.800 -0.063 0.000 2.166 90 G HA2 -0.222 3.681 3.960 -0.095 0.000 0.260 90 G HA3 -0.222 3.681 3.960 -0.095 0.000 0.260 90 G C -0.063 174.850 174.900 0.021 0.000 0.986 90 G CA 0.885 45.984 45.100 -0.002 0.000 0.683 90 G HN 0.718 nan 8.290 nan 0.000 0.527 91 E N -0.622 119.606 120.200 0.047 0.000 2.334 91 E HA 0.760 5.053 4.350 -0.095 0.000 0.256 91 E C 0.166 176.823 176.600 0.095 0.000 0.958 91 E CA -0.755 55.682 56.400 0.062 0.000 0.821 91 E CB 1.323 31.061 29.700 0.062 0.000 1.269 91 E HN 0.467 nan 8.360 nan 0.000 0.413 92 K N 0.352 120.800 120.400 0.080 0.000 2.575 92 K HA 0.621 4.884 4.320 -0.095 0.000 0.279 92 K C -1.878 174.761 176.600 0.064 0.000 0.969 92 K CA -0.822 55.511 56.287 0.076 0.000 0.868 92 K CB 2.242 34.767 32.500 0.043 0.000 1.457 92 K HN 0.404 nan 8.250 nan 0.000 0.426 93 D N -0.335 120.100 120.400 0.058 0.000 2.623 93 D HA 0.511 5.094 4.640 -0.095 0.000 0.241 93 D C -1.662 174.643 176.300 0.008 0.000 1.241 93 D CA -0.193 53.834 54.000 0.044 0.000 0.788 93 D CB 2.629 43.480 40.800 0.085 0.000 1.413 93 D HN 0.595 nan 8.370 nan 0.000 0.429 94 S N -0.077 115.614 115.700 -0.016 0.000 2.595 94 S HA 0.782 5.195 4.470 -0.095 0.000 0.281 94 S C -1.612 172.960 174.600 -0.046 0.000 1.117 94 S CA -0.730 57.432 58.200 -0.063 0.000 0.873 94 S CB 1.958 65.103 63.200 -0.093 0.000 1.108 94 S HN 0.491 nan 8.310 nan 0.000 0.477 95 V N 1.612 121.491 119.914 -0.058 0.000 2.888 95 V HA 0.772 4.835 4.120 -0.095 0.000 0.309 95 V C -1.451 174.657 176.094 0.024 0.000 1.114 95 V CA -0.082 62.227 62.300 0.014 0.000 0.940 95 V CB 2.308 34.194 31.823 0.105 0.000 1.021 95 V HN 0.921 nan 8.190 nan 0.000 0.426 96 T N 7.563 122.141 114.554 0.041 0.000 2.847 96 T HA 0.671 4.964 4.350 -0.095 0.000 0.291 96 T C -0.828 173.932 174.700 0.101 0.000 0.998 96 T CA -0.111 61.961 62.100 -0.047 0.000 0.967 96 T CB 0.690 69.487 68.868 -0.117 0.000 0.954 96 T HN 0.659 nan 8.240 nan 0.000 0.441 97 F N 0.006 119.980 119.950 0.040 0.000 2.556 97 F HA 0.696 5.168 4.527 -0.093 0.000 0.327 97 F C 0.067 175.896 175.800 0.048 0.000 1.059 97 F CA -1.720 56.310 58.000 0.051 0.000 0.953 97 F CB 0.639 39.686 39.000 0.078 0.000 1.227 97 F HN 0.233 nan 8.300 nan 0.000 0.478 98 D N 1.672 122.218 120.400 0.244 0.000 2.359 98 D HA 0.119 4.702 4.640 -0.095 0.000 0.250 98 D C 1.151 177.545 176.300 0.157 0.000 1.264 98 D CA 0.137 54.215 54.000 0.131 0.000 0.911 98 D CB 1.189 42.052 40.800 0.105 0.000 1.056 98 D HN 0.458 nan 8.370 nan 0.000 0.499 99 V N 3.289 123.254 119.914 0.085 0.000 2.490 99 V HA -0.254 3.809 4.120 -0.095 0.000 0.250 99 V C 2.509 178.647 176.094 0.074 0.000 1.061 99 V CA 1.886 64.237 62.300 0.085 0.000 1.064 99 V CB -0.829 31.008 31.823 0.023 0.000 0.670 99 V HN 0.653 nan 8.190 nan 0.000 0.461 100 S N -0.067 115.668 115.700 0.058 0.000 2.465 100 S HA -0.191 4.222 4.470 -0.095 0.000 0.241 100 S C 1.781 176.419 174.600 0.063 0.000 1.000 100 S CA 0.994 59.226 58.200 0.053 0.000 0.964 100 S CB -0.350 62.874 63.200 0.041 0.000 0.763 100 S HN 0.550 nan 8.310 nan 0.000 0.512 101 K N 0.803 121.245 120.400 0.071 0.000 2.365 101 K HA 0.296 4.559 4.320 -0.095 0.000 0.197 101 K C 0.623 177.271 176.600 0.080 0.000 1.042 101 K CA 0.042 56.371 56.287 0.070 0.000 0.987 101 K CB -0.329 32.209 32.500 0.064 0.000 0.779 101 K HN 0.474 nan 8.250 nan 0.000 0.484 102 L N 2.470 123.737 121.223 0.074 0.000 2.417 102 L HA 0.087 4.370 4.340 -0.095 0.000 0.268 102 L C 0.443 177.434 176.870 0.201 0.000 1.158 102 L CA -0.267 54.635 54.840 0.103 0.000 0.819 102 L CB 0.345 42.425 42.059 0.036 0.000 1.112 102 L HN -0.198 nan 8.230 nan 0.000 0.458 103 K N 3.270 123.871 120.400 0.335 0.000 2.267 103 K HA 0.178 4.441 4.320 -0.095 0.000 0.282 103 K C -0.201 176.505 176.600 0.175 0.000 1.078 103 K CA -0.383 56.023 56.287 0.200 0.000 0.903 103 K CB 1.121 33.706 32.500 0.140 0.000 1.111 103 K HN 0.531 nan 8.250 nan 0.000 0.475 104 E N 0.780 121.049 120.200 0.114 0.000 2.568 104 E HA -0.085 4.208 4.350 -0.095 0.000 0.262 104 E C 0.824 177.461 176.600 0.061 0.000 0.961 104 E CA 1.300 57.752 56.400 0.086 0.000 0.945 104 E CB 0.167 29.901 29.700 0.056 0.000 0.924 104 E HN 0.804 nan 8.360 nan 0.000 0.467 105 G N 3.637 112.470 108.800 0.055 0.000 2.267 105 G HA2 -0.395 3.508 3.960 -0.095 0.000 0.257 105 G HA3 -0.395 3.508 3.960 -0.095 0.000 0.257 105 G C 0.217 175.112 174.900 -0.007 0.000 0.998 105 G CA 0.587 45.701 45.100 0.024 0.000 0.620 105 G HN 0.692 nan 8.290 nan 0.000 0.529 106 E N 1.428 121.611 120.200 -0.028 0.000 2.299 106 E HA 0.424 4.717 4.350 -0.095 0.000 0.272 106 E C 0.347 176.825 176.600 -0.202 0.000 1.043 106 E CA -0.220 56.063 56.400 -0.194 0.000 0.895 106 E CB 0.156 29.612 29.700 -0.407 0.000 1.011 106 E HN 0.479 nan 8.360 nan 0.000 0.432 107 Q N 3.947 123.643 119.800 -0.173 0.000 2.389 107 Q HA 0.117 4.400 4.340 -0.095 0.000 0.244 107 Q C -1.001 174.930 176.000 -0.114 0.000 1.056 107 Q CA -0.211 55.554 55.803 -0.063 0.000 0.908 107 Q CB 0.431 29.153 28.738 -0.027 0.000 1.273 107 Q HN 0.557 nan 8.270 nan 0.000 0.471 108 Y N 1.134 121.456 120.300 0.037 0.000 2.289 108 Y HA 0.282 4.830 4.550 -0.004 0.000 0.332 108 Y C 0.550 176.477 175.900 0.046 0.000 1.324 108 Y CA -0.378 57.741 58.100 0.031 0.000 1.478 108 Y CB 0.767 39.237 38.460 0.017 0.000 1.378 108 Y HN 0.387 nan 8.280 nan 0.000 0.558 109 M N 2.339 122.079 119.600 0.233 0.000 2.465 109 M HA 0.334 4.757 4.480 -0.095 0.000 0.316 109 M C -1.172 175.176 176.300 0.081 0.000 1.121 109 M CA -0.813 54.571 55.300 0.140 0.000 0.934 109 M CB 1.414 34.105 32.600 0.152 0.000 1.692 109 M HN 0.589 nan 8.290 nan 0.000 0.444 110 F N 1.608 121.487 119.950 -0.118 0.000 2.561 110 F HA 0.981 5.451 4.527 -0.095 0.000 0.321 110 F C -1.233 174.353 175.800 -0.356 0.000 1.065 110 F CA -1.330 56.223 58.000 -0.744 0.000 0.934 110 F CB 1.445 39.870 39.000 -0.959 0.000 1.215 110 F HN 0.573 nan 8.300 nan 0.000 0.471 111 F N -0.260 119.551 119.950 -0.232 0.000 2.878 111 F HA 0.490 4.953 4.527 -0.106 0.000 0.322 111 F C -1.642 174.333 175.800 0.292 0.000 1.154 111 F CA -1.933 56.117 58.000 0.084 0.000 0.896 111 F CB 0.228 39.208 39.000 -0.034 0.000 1.313 111 F HN 0.854 nan 8.300 nan 0.000 0.451 112 C N 1.716 121.430 119.300 0.689 0.000 2.330 112 C HA 0.619 5.022 4.460 -0.095 0.000 0.344 112 C C 1.490 176.785 174.990 0.509 0.000 1.273 112 C CA 0.659 60.010 59.018 0.554 0.000 1.879 112 C CB 0.472 28.489 27.740 0.461 0.000 2.376 112 C HN 1.035 nan 8.230 nan 0.000 0.534 113 T N 2.382 117.191 114.554 0.424 0.000 3.107 113 T HA 0.119 4.412 4.350 -0.095 0.000 0.249 113 T C 0.361 175.130 174.700 0.115 0.000 1.096 113 T CA -0.174 62.109 62.100 0.305 0.000 1.012 113 T CB -0.329 68.714 68.868 0.292 0.000 0.977 113 T HN 0.655 nan 8.240 nan 0.000 0.527 114 F N 4.146 124.067 119.950 -0.048 0.000 2.608 114 F HA 0.294 4.763 4.527 -0.097 0.000 0.380 114 F C -2.358 173.088 175.800 -0.590 0.000 1.083 114 F CA -2.610 55.117 58.000 -0.454 0.000 1.266 114 F CB 0.161 38.890 39.000 -0.451 0.000 1.076 114 F HN -0.044 nan 8.300 nan 0.000 0.574 115 P HA 0.039 nan 4.420 nan 0.000 0.257 115 P C 0.460 177.651 177.300 -0.181 0.000 1.153 115 P CA 1.969 64.670 63.100 -0.665 0.000 0.762 115 P CB -0.027 31.120 31.700 -0.922 0.000 0.743 116 G N 2.177 110.956 108.800 -0.035 0.000 2.184 116 G HA2 -0.333 3.570 3.960 -0.095 0.000 0.264 116 G HA3 -0.333 3.570 3.960 -0.095 0.000 0.264 116 G C 0.921 175.997 174.900 0.294 0.000 0.975 116 G CA 0.388 45.558 45.100 0.117 0.000 0.642 116 G HN 0.686 nan 8.290 nan 0.000 0.536 117 H N 0.323 119.474 119.070 0.135 0.000 2.451 117 H HA 0.035 4.533 4.556 -0.097 0.000 0.294 117 H C 2.935 178.304 175.328 0.068 0.000 1.028 117 H CA 0.893 57.007 56.048 0.110 0.000 1.349 117 H CB 0.138 30.005 29.762 0.176 0.000 1.444 117 H HN 0.591 nan 8.280 nan 0.000 0.538 118 S N 1.497 117.326 115.700 0.215 0.000 2.392 118 S HA -0.264 4.149 4.470 -0.095 0.000 0.232 118 S C 2.345 176.966 174.600 0.035 0.000 1.041 118 S CA 1.002 59.276 58.200 0.123 0.000 1.026 118 S CB -0.510 62.691 63.200 0.000 0.000 0.845 118 S HN 0.449 nan 8.310 nan 0.000 0.465 119 A N 0.849 123.679 122.820 0.017 0.000 1.978 119 A HA 0.120 4.383 4.320 -0.095 0.000 0.220 119 A C 2.173 179.756 177.584 -0.002 0.000 1.170 119 A CA 1.580 53.609 52.037 -0.012 0.000 0.636 119 A CB -0.507 18.488 19.000 -0.008 0.000 0.810 119 A HN 0.497 nan 8.150 nan 0.000 0.448 120 L N -1.887 119.345 121.223 0.014 0.000 2.575 120 L HA 0.385 4.668 4.340 -0.095 0.000 0.228 120 L C 0.780 177.659 176.870 0.015 0.000 1.075 120 L CA 0.635 55.473 54.840 -0.002 0.000 0.867 120 L CB 0.061 42.100 42.059 -0.034 0.000 1.097 120 L HN 0.293 nan 8.230 nan 0.000 0.485 121 M N 1.530 121.156 119.600 0.042 0.000 2.628 121 M HA 0.292 4.715 4.480 -0.095 0.000 0.327 121 M C -0.719 175.823 176.300 0.405 0.000 1.223 121 M CA -0.060 55.318 55.300 0.130 0.000 1.221 121 M CB 0.222 32.628 32.600 -0.323 0.000 1.202 121 M HN -0.015 nan 8.290 nan 0.000 0.473 122 K N 0.191 120.716 120.400 0.208 0.000 2.555 122 K HA 0.986 5.249 4.320 -0.095 0.000 0.279 122 K C -0.812 175.474 176.600 -0.524 0.000 0.986 122 K CA -1.111 55.105 56.287 -0.118 0.000 0.880 122 K CB 2.332 34.793 32.500 -0.065 0.000 1.474 122 K HN 0.389 nan 8.250 nan 0.000 0.433 123 G N 0.101 108.211 108.800 -1.149 0.000 2.506 123 G HA2 0.436 4.339 3.960 -0.095 0.000 0.292 123 G HA3 0.436 4.339 3.960 -0.095 0.000 0.292 123 G C -1.258 173.285 174.900 -0.596 0.000 1.425 123 G CA -0.525 44.019 45.100 -0.926 0.000 0.788 123 G HN 0.815 nan 8.290 nan 0.000 0.490 124 T N -1.837 112.730 114.554 0.021 0.000 2.922 124 T HA 0.719 5.012 4.350 -0.095 0.000 0.285 124 T C -0.318 174.628 174.700 0.409 0.000 1.005 124 T CA -0.594 61.613 62.100 0.178 0.000 1.061 124 T CB 1.818 70.758 68.868 0.120 0.000 1.007 124 T HN 1.048 nan 8.240 nan 0.000 0.502 125 L N 1.653 123.077 121.223 0.336 0.000 2.491 125 L HA 0.557 4.839 4.340 -0.095 0.000 0.267 125 L C -1.004 176.013 176.870 0.246 0.000 0.971 125 L CA -0.257 54.757 54.840 0.291 0.000 0.857 125 L CB 1.903 44.153 42.059 0.319 0.000 1.226 125 L HN 0.917 nan 8.230 nan 0.000 0.408 126 T N 4.848 119.489 114.554 0.146 0.000 2.841 126 T HA 0.443 4.736 4.350 -0.095 0.000 0.283 126 T C -0.873 173.872 174.700 0.075 0.000 1.000 126 T CA -0.414 61.768 62.100 0.136 0.000 0.977 126 T CB 1.828 70.748 68.868 0.086 0.000 0.979 126 T HN 0.414 nan 8.240 nan 0.000 0.446 127 L N 3.684 124.974 121.223 0.111 0.000 2.281 127 L HA 0.563 4.846 4.340 -0.095 0.000 0.285 127 L C 0.342 177.240 176.870 0.047 0.000 1.074 127 L CA -0.469 54.408 54.840 0.060 0.000 0.817 127 L CB 0.322 42.441 42.059 0.101 0.000 1.168 127 L HN 0.486 nan 8.230 nan 0.000 0.434 128 K N 0.000 120.413 120.400 0.022 0.000 2.780 128 K HA 0.000 4.263 4.320 -0.095 0.000 0.191 128 K CA 0.000 56.301 56.287 0.023 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543