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 1b9l_1_D DATA FIRST_RESID 2 DATA SEQUENCE AQPAAIIRIK NLRLRTFIGI KEEEINNRQD IVINVTIHYP ADKARTSEDI DATA SEQUENCE NDALNYRTVT KNIIQHVENN RFSLLEKLTQ DVLDIAREHH WVTYAEVEID DATA SEQUENCE KLHALRYADS VSMTLSWQR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.562 177.584 -0.036 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 Q N 1.870 121.645 119.800 -0.040 0.000 2.730 3 Q HA 0.451 4.791 4.340 -0.001 0.000 0.244 3 Q C -2.256 173.714 176.000 -0.050 0.000 1.176 3 Q CA -1.704 54.076 55.803 -0.039 0.000 1.024 3 Q CB 0.212 28.929 28.738 -0.036 0.000 1.215 3 Q HN 0.499 nan 8.270 nan 0.000 0.542 4 P HA -0.047 nan 4.420 nan 0.000 0.188 4 P C -1.364 175.888 177.300 -0.079 0.000 1.353 4 P CA 0.485 63.541 63.100 -0.074 0.000 1.027 4 P CB -0.128 31.534 31.700 -0.064 0.000 1.709 5 A N 1.389 124.154 122.820 -0.092 0.000 2.530 5 A HA 0.654 4.974 4.320 -0.001 0.000 0.279 5 A C -0.187 177.294 177.584 -0.172 0.000 1.109 5 A CA -0.552 51.435 52.037 -0.082 0.000 0.763 5 A CB 1.031 20.044 19.000 0.022 0.000 1.257 5 A HN 0.303 nan 8.150 nan 0.000 0.424 6 A N 2.745 125.389 122.820 -0.293 0.000 2.331 6 A HA 0.752 5.071 4.320 -0.001 0.000 0.283 6 A C -0.268 177.187 177.584 -0.214 0.000 1.142 6 A CA -0.213 51.637 52.037 -0.312 0.000 0.812 6 A CB 0.051 18.723 19.000 -0.547 0.000 1.074 6 A HN 0.784 nan 8.150 nan 0.000 0.497 7 I N 3.214 123.682 120.570 -0.170 0.000 2.389 7 I HA 0.333 4.502 4.170 -0.001 0.000 0.288 7 I C -0.557 175.556 176.117 -0.007 0.000 0.999 7 I CA -0.123 61.069 61.300 -0.179 0.000 1.129 7 I CB 1.444 39.244 38.000 -0.335 0.000 1.288 7 I HN 0.490 nan 8.210 nan 0.000 0.444 8 I N 6.460 127.090 120.570 0.099 0.000 2.359 8 I HA 0.423 4.593 4.170 -0.001 0.000 0.294 8 I C -0.046 176.092 176.117 0.035 0.000 0.987 8 I CA -0.600 60.746 61.300 0.076 0.000 1.225 8 I CB 1.172 39.250 38.000 0.130 0.000 1.366 8 I HN 0.481 nan 8.210 nan 0.000 0.466 9 R N 6.868 127.353 120.500 -0.025 0.000 2.480 9 R HA 0.579 4.919 4.340 -0.001 0.000 0.306 9 R C -0.969 175.288 176.300 -0.072 0.000 0.958 9 R CA -0.771 55.316 56.100 -0.021 0.000 0.861 9 R CB 2.291 32.583 30.300 -0.015 0.000 1.171 9 R HN 0.548 nan 8.270 nan 0.000 0.445 10 I N 4.016 124.556 120.570 -0.049 0.000 2.306 10 I HA 0.189 4.359 4.170 -0.001 0.000 0.288 10 I C -0.030 176.064 176.117 -0.039 0.000 1.036 10 I CA -0.352 60.909 61.300 -0.065 0.000 1.221 10 I CB 0.892 38.871 38.000 -0.035 0.000 1.385 10 I HN 0.288 nan 8.210 nan 0.000 0.472 11 K N 5.853 126.225 120.400 -0.047 0.000 2.248 11 K HA 0.321 4.641 4.320 -0.001 0.000 0.281 11 K C -0.154 176.430 176.600 -0.026 0.000 1.054 11 K CA -0.493 55.775 56.287 -0.031 0.000 0.903 11 K CB 0.495 32.975 32.500 -0.033 0.000 1.077 11 K HN 0.514 nan 8.250 nan 0.000 0.474 12 N N 1.641 120.328 118.700 -0.022 0.000 2.671 12 N HA -0.221 4.519 4.740 -0.001 0.000 0.261 12 N C -1.096 174.401 175.510 -0.021 0.000 1.053 12 N CA -0.121 52.916 53.050 -0.022 0.000 0.732 12 N CB -0.687 37.788 38.487 -0.020 0.000 0.887 12 N HN 0.314 nan 8.380 nan 0.000 0.546 13 L N 1.511 122.722 121.223 -0.021 0.000 2.342 13 L HA 0.202 4.541 4.340 -0.001 0.000 0.285 13 L C 0.242 177.099 176.870 -0.022 0.000 1.095 13 L CA 0.015 54.845 54.840 -0.017 0.000 0.843 13 L CB 0.260 42.311 42.059 -0.013 0.000 1.201 13 L HN 0.111 nan 8.230 nan 0.000 0.445 14 R N 5.428 125.915 120.500 -0.021 0.000 2.207 14 R HA 0.628 4.968 4.340 -0.001 0.000 0.334 14 R C -1.111 175.173 176.300 -0.027 0.000 1.013 14 R CA -0.766 55.318 56.100 -0.027 0.000 0.858 14 R CB 0.967 31.252 30.300 -0.024 0.000 1.094 14 R HN 0.385 nan 8.270 nan 0.000 0.457 15 L N 1.876 123.078 121.223 -0.036 0.000 2.303 15 L HA 0.557 4.896 4.340 -0.001 0.000 0.256 15 L C -0.236 176.601 176.870 -0.056 0.000 1.034 15 L CA -0.870 53.947 54.840 -0.038 0.000 0.832 15 L CB 2.037 44.077 42.059 -0.031 0.000 1.403 15 L HN 0.500 nan 8.230 nan 0.000 0.419 16 R N -0.382 120.077 120.500 -0.069 0.000 2.621 16 R HA 0.819 5.159 4.340 -0.001 0.000 0.292 16 R C -1.138 175.073 176.300 -0.147 0.000 0.969 16 R CA -0.529 55.504 56.100 -0.111 0.000 0.887 16 R CB 2.231 32.458 30.300 -0.123 0.000 1.180 16 R HN 0.679 nan 8.270 nan 0.000 0.450 17 T N 1.572 116.011 114.554 -0.192 0.000 2.733 17 T HA 0.409 4.759 4.350 -0.001 0.000 0.312 17 T C -1.672 172.895 174.700 -0.222 0.000 1.590 17 T CA -0.667 61.313 62.100 -0.199 0.000 1.005 17 T CB 0.576 69.481 68.868 0.062 0.000 1.528 17 T HN 0.272 nan 8.240 nan 0.000 0.496 18 F N 2.453 122.468 119.950 0.108 0.000 2.424 18 F HA 0.627 5.154 4.527 -0.000 0.000 0.356 18 F C 0.481 176.367 175.800 0.143 0.000 1.110 18 F CA -0.550 57.505 58.000 0.092 0.000 1.161 18 F CB 0.553 39.588 39.000 0.058 0.000 1.115 18 F HN 0.227 nan 8.300 nan 0.000 0.507 19 I N 2.972 123.691 120.570 0.249 0.000 2.499 19 I HA 0.754 4.923 4.170 -0.001 0.000 0.288 19 I C 0.165 176.368 176.117 0.144 0.000 1.048 19 I CA -0.559 60.858 61.300 0.195 0.000 1.062 19 I CB 1.653 39.713 38.000 0.099 0.000 1.238 19 I HN 0.786 nan 8.210 nan 0.000 0.426 20 G N 5.773 114.652 108.800 0.133 0.000 2.371 20 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.663 20 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.663 20 G C -0.256 174.688 174.900 0.073 0.000 1.311 20 G CA -0.258 44.895 45.100 0.089 0.000 0.985 20 G HN 0.606 nan 8.290 nan 0.000 0.566 21 I N -2.751 117.849 120.570 0.049 0.000 4.456 21 I HA 0.395 4.565 4.170 -0.001 0.000 0.329 21 I C 0.684 176.816 176.117 0.024 0.000 1.313 21 I CA 0.219 61.537 61.300 0.029 0.000 1.205 21 I CB -0.557 37.456 38.000 0.022 0.000 1.179 21 I HN 0.377 nan 8.210 nan 0.000 0.419 22 K N 2.784 123.202 120.400 0.030 0.000 2.401 22 K HA 0.067 4.387 4.320 -0.001 0.000 0.278 22 K C 1.011 177.628 176.600 0.028 0.000 1.018 22 K CA -0.237 56.065 56.287 0.025 0.000 0.981 22 K CB 1.389 33.905 32.500 0.026 0.000 0.933 22 K HN 0.050 nan 8.250 nan 0.000 0.477 23 E N 2.330 122.542 120.200 0.019 0.000 2.095 23 E HA -0.337 4.013 4.350 -0.001 0.000 0.212 23 E C 1.697 178.318 176.600 0.034 0.000 1.044 23 E CA 1.863 58.273 56.400 0.018 0.000 0.857 23 E CB 0.023 29.730 29.700 0.012 0.000 0.764 23 E HN 0.698 nan 8.360 nan 0.000 0.462 24 E N 0.553 120.775 120.200 0.037 0.000 2.077 24 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 24 E C 1.933 178.580 176.600 0.078 0.000 0.989 24 E CA 1.177 57.607 56.400 0.049 0.000 0.800 24 E CB 0.049 29.770 29.700 0.036 0.000 0.746 24 E HN 0.315 nan 8.360 nan 0.000 0.452 25 E N 0.365 120.611 120.200 0.077 0.000 2.153 25 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 25 E C 2.296 179.006 176.600 0.184 0.000 0.988 25 E CA 1.394 57.859 56.400 0.108 0.000 0.811 25 E CB -0.254 29.497 29.700 0.085 0.000 0.746 25 E HN 0.578 nan 8.360 nan 0.000 0.466 26 I N -1.665 118.983 120.570 0.131 0.000 3.030 26 I HA 0.016 4.186 4.170 -0.001 0.000 0.270 26 I C 1.562 177.737 176.117 0.096 0.000 1.211 26 I CA 0.592 61.948 61.300 0.094 0.000 1.479 26 I CB 0.012 38.001 38.000 -0.018 0.000 1.105 26 I HN -0.123 nan 8.210 nan 0.000 0.447 27 N N 1.703 120.486 118.700 0.138 0.000 2.395 27 N HA 0.060 4.799 4.740 -0.001 0.000 0.175 27 N C -0.407 175.266 175.510 0.272 0.000 1.029 27 N CA 0.443 53.580 53.050 0.144 0.000 0.897 27 N CB 0.046 38.579 38.487 0.076 0.000 0.991 27 N HN 0.556 nan 8.380 nan 0.000 0.441 28 N N 0.115 118.975 118.700 0.268 0.000 2.296 28 N HA 0.292 5.032 4.740 -0.001 0.000 0.294 28 N C -0.862 174.662 175.510 0.023 0.000 1.033 28 N CA -0.606 52.537 53.050 0.155 0.000 0.839 28 N CB 2.069 40.598 38.487 0.069 0.000 1.395 28 N HN -0.088 nan 8.380 nan 0.000 0.479 29 R N 1.347 121.674 120.500 -0.290 0.000 2.643 29 R HA 0.162 4.502 4.340 -0.001 0.000 0.270 29 R C -0.258 175.916 176.300 -0.211 0.000 1.061 29 R CA 0.029 55.801 56.100 -0.547 0.000 1.107 29 R CB 0.414 30.317 30.300 -0.662 0.000 0.999 29 R HN 0.496 nan 8.270 nan 0.000 0.460 30 Q N 0.393 120.097 119.800 -0.161 0.000 2.351 30 Q HA 0.239 4.579 4.340 -0.001 0.000 0.273 30 Q C -1.064 174.887 176.000 -0.081 0.000 1.077 30 Q CA -0.821 54.935 55.803 -0.077 0.000 0.843 30 Q CB 2.086 30.803 28.738 -0.034 0.000 1.367 30 Q HN 0.433 nan 8.270 nan 0.000 0.449 31 D N 2.006 122.374 120.400 -0.054 0.000 2.264 31 D HA 0.358 4.998 4.640 -0.001 0.000 0.250 31 D C -0.484 175.777 176.300 -0.065 0.000 1.113 31 D CA 0.077 54.044 54.000 -0.055 0.000 0.871 31 D CB 0.907 41.687 40.800 -0.035 0.000 1.167 31 D HN 0.420 nan 8.370 nan 0.000 0.447 32 I N -1.586 118.943 120.570 -0.069 0.000 2.828 32 I HA 0.578 4.748 4.170 -0.001 0.000 0.302 32 I C -1.108 174.970 176.117 -0.066 0.000 1.101 32 I CA -1.049 60.206 61.300 -0.074 0.000 1.031 32 I CB 2.225 40.173 38.000 -0.085 0.000 1.231 32 I HN -0.086 nan 8.210 nan 0.000 0.427 33 V N 5.698 125.573 119.914 -0.065 0.000 2.444 33 V HA 0.488 4.608 4.120 -0.001 0.000 0.294 33 V C 0.016 176.081 176.094 -0.048 0.000 1.022 33 V CA -0.390 61.878 62.300 -0.053 0.000 0.850 33 V CB 1.592 33.385 31.823 -0.051 0.000 0.992 33 V HN 0.542 nan 8.190 nan 0.000 0.426 34 I N 4.344 124.890 120.570 -0.041 0.000 2.359 34 I HA 0.440 4.610 4.170 -0.001 0.000 0.294 34 I C -0.262 175.840 176.117 -0.025 0.000 0.987 34 I CA -0.288 60.990 61.300 -0.037 0.000 1.225 34 I CB 1.605 39.583 38.000 -0.037 0.000 1.366 34 I HN 0.639 nan 8.210 nan 0.000 0.466 35 N N 4.574 123.262 118.700 -0.019 0.000 2.399 35 N HA 0.500 5.240 4.740 -0.001 0.000 0.284 35 N C -1.378 174.133 175.510 0.003 0.000 1.025 35 N CA -0.418 52.628 53.050 -0.007 0.000 0.885 35 N CB 2.484 40.971 38.487 -0.001 0.000 1.339 35 N HN 0.171 nan 8.380 nan 0.000 0.487 36 V N 1.682 121.600 119.914 0.008 0.000 2.448 36 V HA 0.541 4.661 4.120 -0.001 0.000 0.295 36 V C -0.307 175.817 176.094 0.051 0.000 1.025 36 V CA -0.512 61.800 62.300 0.020 0.000 0.859 36 V CB 1.729 33.556 31.823 0.007 0.000 0.988 36 V HN 0.615 nan 8.190 nan 0.000 0.431 37 T N 6.332 120.943 114.554 0.094 0.000 2.792 37 T HA 0.722 5.072 4.350 -0.001 0.000 0.280 37 T C -0.463 174.386 174.700 0.248 0.000 0.990 37 T CA -0.174 62.033 62.100 0.178 0.000 0.960 37 T CB 1.051 70.071 68.868 0.254 0.000 0.939 37 T HN 0.410 nan 8.240 nan 0.000 0.439 38 I N 2.985 123.726 120.570 0.285 0.000 2.533 38 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 38 I C -0.139 176.272 176.117 0.491 0.000 1.056 38 I CA -0.849 60.656 61.300 0.341 0.000 1.057 38 I CB 1.880 39.997 38.000 0.195 0.000 1.240 38 I HN 0.578 nan 8.210 nan 0.000 0.423 39 H N 5.631 124.916 119.070 0.358 0.000 2.499 39 H HA 0.601 5.156 4.556 -0.000 0.000 0.340 39 H C -1.449 174.148 175.328 0.449 0.000 1.148 39 H CA -0.643 55.618 56.048 0.355 0.000 1.215 39 H CB 2.439 32.389 29.762 0.313 0.000 1.529 39 H HN 0.567 nan 8.280 nan 0.000 0.510 40 Y N -1.294 119.159 120.300 0.254 0.000 2.677 40 Y HA 0.326 4.876 4.550 -0.001 0.000 0.334 40 Y C -3.402 172.553 175.900 0.092 0.000 1.196 40 Y CA -3.213 55.009 58.100 0.203 0.000 1.059 40 Y CB 0.110 38.725 38.460 0.258 0.000 1.315 40 Y HN 0.324 nan 8.280 nan 0.000 0.455 41 P HA 0.078 nan 4.420 nan 0.000 0.258 41 P C 0.312 177.375 177.300 -0.396 0.000 1.172 41 P CA 1.528 64.497 63.100 -0.218 0.000 0.762 41 P CB 0.870 32.463 31.700 -0.179 0.000 0.764 42 A N 4.946 127.588 122.820 -0.297 0.000 1.972 42 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 42 A C 1.804 179.274 177.584 -0.190 0.000 1.169 42 A CA 1.829 53.707 52.037 -0.266 0.000 0.635 42 A CB -0.852 18.044 19.000 -0.173 0.000 0.810 42 A HN 0.631 nan 8.150 nan 0.000 0.446 43 D N 0.073 120.377 120.400 -0.160 0.000 2.097 43 D HA -0.191 4.448 4.640 -0.001 0.000 0.197 43 D C 1.580 177.805 176.300 -0.124 0.000 0.984 43 D CA 1.391 55.320 54.000 -0.118 0.000 0.826 43 D CB -0.457 40.282 40.800 -0.103 0.000 0.973 43 D HN 0.461 nan 8.370 nan 0.000 0.460 44 K N 0.830 121.109 120.400 -0.201 0.000 2.283 44 K HA 0.033 4.352 4.320 -0.001 0.000 0.202 44 K C 2.360 178.927 176.600 -0.055 0.000 1.048 44 K CA 0.811 56.948 56.287 -0.250 0.000 0.948 44 K CB -0.080 32.012 32.500 -0.680 0.000 0.742 44 K HN 0.145 nan 8.250 nan 0.000 0.458 45 A N 1.561 124.351 122.820 -0.050 0.000 1.908 45 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 45 A C 2.007 179.653 177.584 0.102 0.000 1.181 45 A CA 1.420 53.506 52.037 0.080 0.000 0.627 45 A CB -0.340 18.573 19.000 -0.145 0.000 0.818 45 A HN 0.117 nan 8.150 nan 0.000 0.445 46 R N 0.207 120.726 120.500 0.032 0.000 2.346 46 R HA 0.003 4.343 4.340 -0.001 0.000 0.199 46 R C -0.402 175.938 176.300 0.066 0.000 1.015 46 R CA 1.104 57.228 56.100 0.041 0.000 1.058 46 R CB -0.370 29.937 30.300 0.010 0.000 0.921 46 R HN 0.585 nan 8.270 nan 0.000 0.475 47 T N -3.873 110.742 114.554 0.101 0.000 2.963 47 T HA 0.493 4.843 4.350 -0.001 0.000 0.328 47 T C 0.136 174.979 174.700 0.239 0.000 1.048 47 T CA -0.804 61.375 62.100 0.132 0.000 1.033 47 T CB 1.712 70.635 68.868 0.092 0.000 1.010 47 T HN -0.093 nan 8.240 nan 0.000 0.469 48 S N 1.995 117.806 115.700 0.186 0.000 2.874 48 S HA 0.046 4.516 4.470 -0.001 0.000 0.271 48 S C 1.671 176.325 174.600 0.089 0.000 1.061 48 S CA -0.010 58.292 58.200 0.170 0.000 1.029 48 S CB 0.218 63.498 63.200 0.132 0.000 0.925 48 S HN 0.818 nan 8.310 nan 0.000 0.459 49 E N 2.134 122.378 120.200 0.074 0.000 2.122 49 E HA -0.002 4.348 4.350 -0.001 0.000 0.190 49 E C 1.384 178.017 176.600 0.055 0.000 0.977 49 E CA 1.139 57.568 56.400 0.047 0.000 0.820 49 E CB -0.138 29.586 29.700 0.040 0.000 0.770 49 E HN 0.385 nan 8.360 nan 0.000 0.462 50 D N 1.530 121.972 120.400 0.070 0.000 2.202 50 D HA -0.014 4.626 4.640 -0.001 0.000 0.214 50 D C 0.992 177.345 176.300 0.089 0.000 0.967 50 D CA 0.606 54.647 54.000 0.068 0.000 0.871 50 D CB 0.368 41.205 40.800 0.062 0.000 1.020 50 D HN 0.292 nan 8.370 nan 0.000 0.474 51 I N -0.850 119.799 120.570 0.131 0.000 2.493 51 I HA 0.265 4.435 4.170 -0.001 0.000 0.298 51 I C 0.681 176.939 176.117 0.235 0.000 0.998 51 I CA -1.028 60.377 61.300 0.174 0.000 1.137 51 I CB 1.576 39.686 38.000 0.183 0.000 1.310 51 I HN -0.172 nan 8.210 nan 0.000 0.445 52 N N 3.983 122.806 118.700 0.204 0.000 0.924 52 N HA -0.277 4.463 4.740 -0.001 0.000 0.165 52 N C 0.115 175.703 175.510 0.131 0.000 0.281 52 N CA 1.385 54.540 53.050 0.175 0.000 0.840 52 N CB -0.733 37.865 38.487 0.185 0.000 1.783 52 N HN 0.717 nan 8.380 nan 0.000 0.748 53 D N 1.921 122.395 120.400 0.123 0.000 2.813 53 D HA 0.079 4.719 4.640 -0.001 0.000 0.236 53 D C -0.119 175.844 176.300 -0.563 0.000 1.135 53 D CA 0.340 54.289 54.000 -0.085 0.000 1.515 53 D CB -0.944 39.870 40.800 0.024 0.000 1.148 53 D HN 0.440 nan 8.370 nan 0.000 0.487 54 A N 1.497 124.075 122.820 -0.403 0.000 2.462 54 A HA 0.152 4.472 4.320 -0.001 0.000 0.243 54 A C 0.508 177.590 177.584 -0.837 0.000 1.076 54 A CA -0.363 51.331 52.037 -0.571 0.000 0.773 54 A CB 0.490 19.383 19.000 -0.179 0.000 1.010 54 A HN 0.562 nan 8.150 nan 0.000 0.493 55 L N 2.709 123.329 121.223 -1.005 0.000 2.342 55 L HA 0.135 4.474 4.340 -0.001 0.000 0.285 55 L C -0.032 176.524 176.870 -0.522 0.000 1.095 55 L CA -0.345 53.889 54.840 -1.010 0.000 0.843 55 L CB 0.108 41.547 42.059 -1.034 0.000 1.201 55 L HN 0.776 nan 8.230 nan 0.000 0.445 56 N N 3.991 122.432 118.700 -0.431 0.000 2.527 56 N HA 0.033 4.773 4.740 -0.001 0.000 0.236 56 N C 0.546 175.894 175.510 -0.271 0.000 0.999 56 N CA -0.449 52.389 53.050 -0.354 0.000 0.935 56 N CB 0.687 39.002 38.487 -0.287 0.000 1.132 56 N HN 0.483 nan 8.380 nan 0.000 0.511 57 Y N 2.644 122.859 120.300 -0.142 0.000 2.403 57 Y HA 0.010 4.560 4.550 -0.000 0.000 0.291 57 Y C 1.833 177.691 175.900 -0.071 0.000 1.143 57 Y CA 0.951 58.991 58.100 -0.100 0.000 1.257 57 Y CB -0.305 38.117 38.460 -0.064 0.000 0.984 57 Y HN 0.380 nan 8.280 nan 0.000 0.550 58 R N 0.082 120.457 120.500 -0.208 0.000 2.092 58 R HA -0.074 4.266 4.340 -0.001 0.000 0.231 58 R C 2.034 178.299 176.300 -0.058 0.000 1.119 58 R CA 1.746 57.792 56.100 -0.090 0.000 0.970 58 R CB -0.322 29.854 30.300 -0.206 0.000 0.864 58 R HN 0.399 nan 8.270 nan 0.000 0.440 59 T N 0.264 114.758 114.554 -0.099 0.000 2.857 59 T HA -0.061 4.288 4.350 -0.001 0.000 0.266 59 T C 1.861 176.535 174.700 -0.042 0.000 1.048 59 T CA 1.040 63.098 62.100 -0.071 0.000 1.139 59 T CB -0.012 68.801 68.868 -0.092 0.000 0.874 59 T HN -0.015 nan 8.240 nan 0.000 0.455 60 V N 1.839 121.729 119.914 -0.040 0.000 2.287 60 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 60 V C 2.767 178.861 176.094 -0.000 0.000 1.053 60 V CA 2.088 64.374 62.300 -0.024 0.000 1.027 60 V CB -1.225 30.588 31.823 -0.017 0.000 0.646 60 V HN 0.523 nan 8.190 nan 0.000 0.447 61 T N -0.445 114.124 114.554 0.025 0.000 2.737 61 T HA -0.223 4.127 4.350 -0.001 0.000 0.265 61 T C 1.949 176.664 174.700 0.024 0.000 1.038 61 T CA 1.711 63.831 62.100 0.033 0.000 1.144 61 T CB -0.232 68.672 68.868 0.060 0.000 0.866 61 T HN 0.449 nan 8.240 nan 0.000 0.434 62 K N 1.064 121.474 120.400 0.016 0.000 2.044 62 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 62 K C 2.008 178.621 176.600 0.023 0.000 1.049 62 K CA 1.659 57.955 56.287 0.014 0.000 0.927 62 K CB -0.161 32.338 32.500 -0.001 0.000 0.713 62 K HN 0.178 nan 8.250 nan 0.000 0.443 63 N N 0.985 119.694 118.700 0.015 0.000 2.120 63 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 63 N C 1.915 177.460 175.510 0.059 0.000 1.024 63 N CA 1.293 54.358 53.050 0.027 0.000 0.852 63 N CB -0.261 38.223 38.487 -0.004 0.000 1.003 63 N HN 0.289 nan 8.380 nan 0.000 0.424 64 I N 0.915 121.509 120.570 0.040 0.000 2.179 64 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 64 I C 1.992 178.165 176.117 0.094 0.000 1.088 64 I CA 0.923 62.258 61.300 0.059 0.000 1.357 64 I CB -0.255 37.758 38.000 0.022 0.000 1.051 64 I HN 0.030 nan 8.210 nan 0.000 0.409 65 I N 0.331 120.938 120.570 0.061 0.000 2.127 65 I HA -0.354 3.816 4.170 -0.001 0.000 0.241 65 I C 2.743 178.903 176.117 0.072 0.000 1.075 65 I CA 1.564 62.897 61.300 0.054 0.000 1.334 65 I CB -0.525 37.495 38.000 0.033 0.000 1.040 65 I HN 0.333 nan 8.210 nan 0.000 0.405 66 Q N 0.359 120.203 119.800 0.074 0.000 2.045 66 Q HA -0.317 4.023 4.340 -0.001 0.000 0.206 66 Q C 2.461 178.522 176.000 0.102 0.000 0.991 66 Q CA 2.062 57.909 55.803 0.074 0.000 0.851 66 Q CB -0.286 28.492 28.738 0.066 0.000 0.911 66 Q HN 0.551 nan 8.270 nan 0.000 0.418 67 H N -0.580 118.529 119.070 0.065 0.000 2.353 67 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 67 H C 1.940 177.390 175.328 0.204 0.000 1.090 67 H CA 1.672 57.784 56.048 0.107 0.000 1.327 67 H CB 0.148 29.970 29.762 0.099 0.000 1.383 67 H HN 0.203 nan 8.280 nan 0.000 0.508 68 V N 1.249 121.281 119.914 0.197 0.000 2.270 68 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 68 V C 2.368 178.569 176.094 0.179 0.000 1.043 68 V CA 2.021 64.444 62.300 0.204 0.000 1.014 68 V CB -0.461 31.416 31.823 0.090 0.000 0.645 68 V HN 0.401 nan 8.190 nan 0.000 0.447 69 E N 0.097 120.353 120.200 0.093 0.000 2.204 69 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 69 E C 1.112 177.754 176.600 0.069 0.000 0.989 69 E CA 0.888 57.327 56.400 0.065 0.000 0.824 69 E CB -0.164 29.556 29.700 0.034 0.000 0.756 69 E HN 0.672 nan 8.360 nan 0.000 0.477 70 N N 0.642 119.364 118.700 0.037 0.000 2.378 70 N HA 0.114 4.854 4.740 -0.001 0.000 0.243 70 N C -0.844 174.630 175.510 -0.060 0.000 1.137 70 N CA -0.203 52.850 53.050 0.005 0.000 0.862 70 N CB 0.336 38.818 38.487 -0.009 0.000 1.116 70 N HN 0.034 nan 8.380 nan 0.000 0.499 71 N N -0.313 118.361 118.700 -0.043 0.000 3.039 71 N HA 0.402 5.141 4.740 -0.001 0.000 0.257 71 N C -1.425 174.000 175.510 -0.141 0.000 1.497 71 N CA -0.684 52.222 53.050 -0.240 0.000 0.861 71 N CB 1.654 39.760 38.487 -0.635 0.000 1.479 71 N HN -0.062 nan 8.380 nan 0.000 0.547 72 R N 0.477 120.749 120.500 -0.380 0.000 2.561 72 R HA 0.532 4.872 4.340 -0.001 0.000 0.297 72 R C -1.492 174.587 176.300 -0.369 0.000 0.969 72 R CA -0.553 55.465 56.100 -0.136 0.000 0.879 72 R CB 1.389 31.601 30.300 -0.147 0.000 1.178 72 R HN 0.343 nan 8.270 nan 0.000 0.445 73 F N -0.052 119.938 119.950 0.067 0.000 2.532 73 F HA 0.246 4.773 4.527 -0.000 0.000 0.321 73 F C 1.364 177.190 175.800 0.044 0.000 1.089 73 F CA -0.684 57.344 58.000 0.046 0.000 0.926 73 F CB 2.230 41.259 39.000 0.049 0.000 1.168 73 F HN 0.524 nan 8.300 nan 0.000 0.459 74 S N 0.857 116.675 115.700 0.197 0.000 2.406 74 S HA 0.251 4.720 4.470 -0.001 0.000 0.224 74 S C 0.081 174.752 174.600 0.118 0.000 1.030 74 S CA 0.459 58.731 58.200 0.120 0.000 0.958 74 S CB 0.099 63.343 63.200 0.073 0.000 0.811 74 S HN 0.364 nan 8.310 nan 0.000 0.489 75 L N -0.093 121.213 121.223 0.139 0.000 2.376 75 L HA 0.487 4.827 4.340 -0.001 0.000 0.258 75 L C 0.752 177.667 176.870 0.074 0.000 1.013 75 L CA -0.472 54.422 54.840 0.091 0.000 0.822 75 L CB 1.534 43.636 42.059 0.070 0.000 1.388 75 L HN 0.021 nan 8.230 nan 0.000 0.413 76 L N 0.245 121.485 121.223 0.029 0.000 2.056 76 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 76 L C 1.753 178.613 176.870 -0.018 0.000 1.078 76 L CA 1.287 56.117 54.840 -0.017 0.000 0.749 76 L CB 0.183 42.231 42.059 -0.018 0.000 0.901 76 L HN 0.806 nan 8.230 nan 0.000 0.433 77 E N 0.001 120.207 120.200 0.011 0.000 2.070 77 E HA -0.286 4.064 4.350 -0.001 0.000 0.197 77 E C 2.037 178.655 176.600 0.030 0.000 1.004 77 E CA 1.441 57.851 56.400 0.017 0.000 0.805 77 E CB -0.101 29.615 29.700 0.028 0.000 0.744 77 E HN 0.154 nan 8.360 nan 0.000 0.451 78 K N 0.198 120.638 120.400 0.066 0.000 2.009 78 K HA -0.127 4.193 4.320 -0.001 0.000 0.210 78 K C 1.941 178.608 176.600 0.111 0.000 1.049 78 K CA 0.921 57.279 56.287 0.119 0.000 0.929 78 K CB -0.649 31.966 32.500 0.192 0.000 0.714 78 K HN 0.094 nan 8.250 nan 0.000 0.440 79 L N 0.793 122.029 121.223 0.022 0.000 2.013 79 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 79 L C 1.732 178.514 176.870 -0.147 0.000 1.073 79 L CA 2.162 56.849 54.840 -0.255 0.000 0.753 79 L CB -1.180 40.518 42.059 -0.602 0.000 0.890 79 L HN 0.272 nan 8.230 nan 0.000 0.432 80 T N -1.071 113.426 114.554 -0.095 0.000 2.788 80 T HA -0.234 4.116 4.350 -0.001 0.000 0.268 80 T C 1.749 176.424 174.700 -0.042 0.000 1.044 80 T CA 1.545 63.605 62.100 -0.067 0.000 1.139 80 T CB -0.242 68.599 68.868 -0.044 0.000 0.867 80 T HN 0.406 nan 8.240 nan 0.000 0.454 81 Q N 1.402 121.193 119.800 -0.016 0.000 2.020 81 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 81 Q C 1.821 177.803 176.000 -0.031 0.000 0.982 81 Q CA 1.766 57.563 55.803 -0.010 0.000 0.838 81 Q CB -0.590 28.159 28.738 0.017 0.000 0.899 81 Q HN 0.358 nan 8.270 nan 0.000 0.423 82 D N -0.784 119.616 120.400 0.001 0.000 2.133 82 D HA -0.174 4.465 4.640 -0.001 0.000 0.192 82 D C 1.857 178.076 176.300 -0.136 0.000 1.001 82 D CA 1.828 55.801 54.000 -0.044 0.000 0.844 82 D CB -0.337 40.544 40.800 0.136 0.000 0.944 82 D HN 0.204 nan 8.370 nan 0.000 0.447 83 V N 0.686 120.546 119.914 -0.090 0.000 2.295 83 V HA -0.206 3.914 4.120 -0.001 0.000 0.246 83 V C 2.410 178.443 176.094 -0.103 0.000 1.049 83 V CA 1.106 63.350 62.300 -0.093 0.000 1.024 83 V CB -0.590 31.193 31.823 -0.067 0.000 0.648 83 V HN 0.164 nan 8.190 nan 0.000 0.447 84 L N 0.902 122.069 121.223 -0.093 0.000 2.013 84 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 84 L C 2.136 178.905 176.870 -0.168 0.000 1.073 84 L CA 2.136 56.912 54.840 -0.106 0.000 0.753 84 L CB -1.196 40.818 42.059 -0.074 0.000 0.890 84 L HN 0.337 nan 8.230 nan 0.000 0.432 85 D N -0.312 119.987 120.400 -0.169 0.000 2.104 85 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 85 D C 2.348 178.523 176.300 -0.209 0.000 0.994 85 D CA 1.978 55.850 54.000 -0.213 0.000 0.830 85 D CB -0.197 40.504 40.800 -0.165 0.000 0.959 85 D HN 0.460 nan 8.370 nan 0.000 0.452 86 I N 1.168 121.631 120.570 -0.178 0.000 2.264 86 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 86 I C 2.473 178.513 176.117 -0.129 0.000 1.111 86 I CA 1.014 62.222 61.300 -0.152 0.000 1.382 86 I CB -0.267 37.645 38.000 -0.145 0.000 1.060 86 I HN -0.073 nan 8.210 nan 0.000 0.418 87 A N 1.699 124.442 122.820 -0.128 0.000 1.897 87 A HA -0.162 4.158 4.320 -0.001 0.000 0.215 87 A C 2.248 179.756 177.584 -0.127 0.000 1.181 87 A CA 1.287 53.264 52.037 -0.101 0.000 0.620 87 A CB -0.468 18.486 19.000 -0.077 0.000 0.821 87 A HN 0.539 nan 8.150 nan 0.000 0.443 88 R N -0.032 120.330 120.500 -0.231 0.000 2.356 88 R HA 0.196 4.535 4.340 -0.001 0.000 0.234 88 R C 1.180 177.279 176.300 -0.334 0.000 0.929 88 R CA 0.707 56.594 56.100 -0.356 0.000 1.084 88 R CB -0.269 29.560 30.300 -0.784 0.000 1.105 88 R HN 0.626 nan 8.270 nan 0.000 0.515 89 E N 0.955 121.030 120.200 -0.208 0.000 2.150 89 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 89 E C 0.060 176.601 176.600 -0.098 0.000 0.985 89 E CA 0.448 56.753 56.400 -0.158 0.000 0.814 89 E CB 0.057 29.684 29.700 -0.122 0.000 0.752 89 E HN 0.400 nan 8.360 nan 0.000 0.466 90 H N 0.684 119.660 119.070 -0.156 0.000 2.732 90 H HA -0.049 4.507 4.556 -0.000 0.000 0.351 90 H C 1.021 176.295 175.328 -0.091 0.000 1.090 90 H CA 0.601 56.539 56.048 -0.184 0.000 1.431 90 H CB 0.663 30.248 29.762 -0.295 0.000 1.447 90 H HN 0.362 nan 8.280 nan 0.000 0.582 91 H N 2.829 121.692 119.070 -0.346 0.000 2.567 91 H HA -0.089 4.467 4.556 -0.000 0.000 0.276 91 H C 0.670 176.252 175.328 0.422 0.000 1.016 91 H CA 0.188 56.250 56.048 0.024 0.000 1.186 91 H CB -0.086 29.659 29.762 -0.030 0.000 1.351 91 H HN 0.524 nan 8.280 nan 0.000 0.605 92 W N 1.548 122.951 121.300 0.172 0.000 2.812 92 W HA 0.186 4.845 4.660 -0.001 0.000 0.263 92 W C 0.552 177.239 176.519 0.280 0.000 1.284 92 W CA -0.743 56.744 57.345 0.236 0.000 1.430 92 W CB -0.274 29.295 29.460 0.182 0.000 1.088 92 W HN -0.135 nan 8.180 nan 0.000 0.623 93 V N 2.419 122.619 119.914 0.478 0.000 2.475 93 V HA -0.104 4.016 4.120 -0.001 0.000 0.292 93 V C 1.267 177.676 176.094 0.525 0.000 1.003 93 V CA 1.156 63.710 62.300 0.423 0.000 1.120 93 V CB 0.153 32.126 31.823 0.250 0.000 0.937 93 V HN 0.063 nan 8.190 nan 0.000 0.476 94 T N 3.784 118.629 114.554 0.485 0.000 2.901 94 T HA 0.060 4.410 4.350 -0.001 0.000 0.252 94 T C 0.030 174.963 174.700 0.387 0.000 1.035 94 T CA 1.097 63.427 62.100 0.383 0.000 1.142 94 T CB 0.042 69.087 68.868 0.295 0.000 0.869 94 T HN 0.622 nan 8.240 nan 0.000 0.442 95 Y N 0.382 120.842 120.300 0.267 0.000 2.534 95 Y HA 0.607 5.157 4.550 -0.000 0.000 0.345 95 Y C -1.771 174.277 175.900 0.247 0.000 1.031 95 Y CA -1.556 56.623 58.100 0.131 0.000 1.022 95 Y CB 1.434 39.703 38.460 -0.317 0.000 1.292 95 Y HN 0.090 nan 8.280 nan 0.000 0.459 96 A N 4.495 127.045 122.820 -0.449 0.000 2.488 96 A HA 0.640 4.959 4.320 -0.001 0.000 0.298 96 A C -1.715 175.568 177.584 -0.503 0.000 1.044 96 A CA -0.653 51.221 52.037 -0.272 0.000 0.693 96 A CB 1.739 20.710 19.000 -0.048 0.000 1.272 96 A HN 0.760 nan 8.150 nan 0.000 0.402 97 E N 1.206 121.269 120.200 -0.228 0.000 2.293 97 E HA 0.697 5.047 4.350 -0.001 0.000 0.270 97 E C -1.939 174.650 176.600 -0.017 0.000 0.879 97 E CA -0.593 55.743 56.400 -0.106 0.000 0.756 97 E CB 2.323 32.065 29.700 0.069 0.000 1.208 97 E HN 0.473 nan 8.360 nan 0.000 0.428 98 V N 3.462 123.367 119.914 -0.014 0.000 2.567 98 V HA 0.292 4.411 4.120 -0.001 0.000 0.298 98 V C -0.909 175.180 176.094 -0.007 0.000 1.047 98 V CA -0.712 61.581 62.300 -0.012 0.000 0.880 98 V CB 1.756 33.559 31.823 -0.033 0.000 1.009 98 V HN 0.718 nan 8.190 nan 0.000 0.429 99 E N 5.014 125.211 120.200 -0.004 0.000 2.187 99 E HA 0.676 5.026 4.350 -0.001 0.000 0.268 99 E C -1.517 175.068 176.600 -0.024 0.000 0.896 99 E CA -0.646 55.749 56.400 -0.008 0.000 0.766 99 E CB 1.800 31.502 29.700 0.004 0.000 1.142 99 E HN 0.660 nan 8.360 nan 0.000 0.408 100 I N 4.120 124.669 120.570 -0.035 0.000 2.410 100 I HA 0.233 4.403 4.170 -0.001 0.000 0.286 100 I C -0.612 175.474 176.117 -0.051 0.000 1.009 100 I CA -0.739 60.530 61.300 -0.052 0.000 1.111 100 I CB 1.644 39.599 38.000 -0.074 0.000 1.262 100 I HN 0.409 nan 8.210 nan 0.000 0.443 101 D N 6.775 127.141 120.400 -0.056 0.000 2.249 101 D HA 0.126 4.766 4.640 -0.001 0.000 0.246 101 D C -0.187 176.067 176.300 -0.076 0.000 1.114 101 D CA -0.226 53.736 54.000 -0.063 0.000 0.854 101 D CB 2.110 42.868 40.800 -0.070 0.000 1.132 101 D HN 0.353 nan 8.370 nan 0.000 0.461 102 K N 4.059 124.415 120.400 -0.072 0.000 2.296 102 K HA 0.138 4.458 4.320 -0.001 0.000 0.257 102 K C -0.505 176.035 176.600 -0.100 0.000 1.088 102 K CA -0.788 55.457 56.287 -0.070 0.000 0.980 102 K CB 0.200 32.673 32.500 -0.045 0.000 1.430 102 K HN 0.174 nan 8.250 nan 0.000 0.441 103 L N 5.478 126.615 121.223 -0.144 0.000 2.628 103 L HA -0.092 4.248 4.340 -0.001 0.000 0.274 103 L C 0.140 176.855 176.870 -0.259 0.000 1.209 103 L CA 1.084 55.748 54.840 -0.293 0.000 0.930 103 L CB -0.699 41.197 42.059 -0.273 0.000 1.183 103 L HN 0.733 nan 8.230 nan 0.000 0.492 104 H N 1.944 121.001 119.070 -0.021 0.000 2.672 104 H HA -0.209 4.347 4.556 -0.001 0.000 0.325 104 H C 1.181 176.488 175.328 -0.035 0.000 1.158 104 H CA 0.697 56.727 56.048 -0.029 0.000 1.134 104 H CB -1.323 28.421 29.762 -0.030 0.000 1.553 104 H HN 0.727 nan 8.280 nan 0.000 0.419 105 A N 0.195 123.024 122.820 0.016 0.000 1.943 105 A HA 0.164 4.484 4.320 -0.001 0.000 0.213 105 A C 1.029 178.613 177.584 -0.001 0.000 1.181 105 A CA 0.541 52.581 52.037 0.005 0.000 0.653 105 A CB 0.666 19.660 19.000 -0.011 0.000 0.833 105 A HN 0.159 nan 8.150 nan 0.000 0.451 106 L N 0.840 122.062 121.223 -0.001 0.000 2.317 106 L HA 0.382 4.722 4.340 -0.001 0.000 0.281 106 L C 0.432 177.263 176.870 -0.065 0.000 1.024 106 L CA -0.541 54.284 54.840 -0.025 0.000 0.810 106 L CB 1.281 43.340 42.059 0.001 0.000 1.240 106 L HN 0.504 nan 8.230 nan 0.000 0.427 107 R N 2.209 122.593 120.500 -0.194 0.000 2.490 107 R HA 0.321 4.660 4.340 -0.001 0.000 0.280 107 R C -0.702 175.327 176.300 -0.452 0.000 1.077 107 R CA -0.297 55.544 56.100 -0.432 0.000 1.065 107 R CB 0.194 30.055 30.300 -0.732 0.000 1.003 107 R HN 0.533 nan 8.270 nan 0.000 0.470 108 Y N -2.033 118.286 120.300 0.032 0.000 4.936 108 Y HA -0.248 4.301 4.550 -0.001 0.000 0.266 108 Y C -0.140 175.785 175.900 0.041 0.000 0.909 108 Y CA 0.445 58.562 58.100 0.028 0.000 1.828 108 Y CB -2.098 36.374 38.460 0.019 0.000 1.283 108 Y HN 0.949 nan 8.280 nan 0.000 0.511 109 A N -0.158 122.749 122.820 0.145 0.000 2.386 109 A HA 0.708 5.028 4.320 -0.001 0.000 0.311 109 A C 0.656 178.316 177.584 0.127 0.000 1.068 109 A CA -0.128 51.978 52.037 0.115 0.000 0.743 109 A CB 0.889 19.936 19.000 0.078 0.000 1.258 109 A HN -0.034 nan 8.150 nan 0.000 0.429 110 D N 0.802 121.261 120.400 0.098 0.000 2.116 110 D HA -0.022 4.617 4.640 -0.001 0.000 0.193 110 D C 1.048 177.303 176.300 -0.074 0.000 0.998 110 D CA 2.619 56.660 54.000 0.068 0.000 0.836 110 D CB 0.051 40.870 40.800 0.032 0.000 0.951 110 D HN 0.859 nan 8.370 nan 0.000 0.449 111 S N -2.559 113.111 115.700 -0.050 0.000 2.663 111 S HA 0.412 4.882 4.470 -0.001 0.000 0.264 111 S C -1.517 173.060 174.600 -0.039 0.000 1.112 111 S CA -1.049 57.099 58.200 -0.087 0.000 0.823 111 S CB 1.626 64.743 63.200 -0.138 0.000 1.111 111 S HN 0.037 nan 8.310 nan 0.000 0.476 112 V N 1.728 121.618 119.914 -0.040 0.000 2.588 112 V HA 0.898 5.017 4.120 -0.001 0.000 0.304 112 V C -0.436 175.641 176.094 -0.029 0.000 1.042 112 V CA 0.480 62.767 62.300 -0.022 0.000 0.877 112 V CB 1.594 33.410 31.823 -0.012 0.000 0.996 112 V HN 1.704 nan 8.190 nan 0.000 0.425 113 S N 6.148 121.836 115.700 -0.020 0.000 2.638 113 S HA 0.884 5.354 4.470 -0.001 0.000 0.302 113 S C -0.745 173.847 174.600 -0.014 0.000 1.096 113 S CA -0.871 57.316 58.200 -0.023 0.000 0.953 113 S CB 1.956 65.143 63.200 -0.021 0.000 1.107 113 S HN 1.180 nan 8.310 nan 0.000 0.503 114 M N 1.819 121.409 119.600 -0.016 0.000 2.259 114 M HA 0.586 5.066 4.480 -0.001 0.000 0.304 114 M C -1.522 174.774 176.300 -0.007 0.000 1.019 114 M CA 0.185 55.480 55.300 -0.009 0.000 0.922 114 M CB 2.024 34.615 32.600 -0.015 0.000 1.600 114 M HN 0.782 nan 8.290 nan 0.000 0.433 115 T N 5.976 120.533 114.554 0.005 0.000 2.807 115 T HA 0.769 5.118 4.350 -0.001 0.000 0.279 115 T C -0.929 173.781 174.700 0.017 0.000 0.993 115 T CA -0.602 61.506 62.100 0.012 0.000 0.970 115 T CB 0.978 69.862 68.868 0.026 0.000 0.950 115 T HN 0.659 nan 8.240 nan 0.000 0.441 116 L N 2.550 123.781 121.223 0.012 0.000 2.422 116 L HA 0.756 5.096 4.340 -0.001 0.000 0.264 116 L C -0.152 176.721 176.870 0.004 0.000 0.984 116 L CA -0.837 54.013 54.840 0.016 0.000 0.819 116 L CB 2.386 44.451 42.059 0.010 0.000 1.330 116 L HN 0.828 nan 8.230 nan 0.000 0.410 117 S N 0.105 115.813 115.700 0.013 0.000 2.627 117 S HA 0.729 5.198 4.470 -0.001 0.000 0.283 117 S C -1.727 172.890 174.600 0.029 0.000 1.127 117 S CA -0.786 57.379 58.200 -0.058 0.000 0.863 117 S CB 2.366 65.536 63.200 -0.049 0.000 1.121 117 S HN 0.639 nan 8.310 nan 0.000 0.479 118 W N 1.066 122.183 121.300 -0.305 0.000 2.915 118 W HA 0.627 5.287 4.660 -0.001 0.000 0.337 118 W C -1.223 175.222 176.519 -0.125 0.000 1.102 118 W CA -0.307 56.938 57.345 -0.167 0.000 1.224 118 W CB 1.637 31.015 29.460 -0.136 0.000 1.416 118 W HN 0.719 nan 8.180 nan 0.000 0.503 119 Q N 4.025 123.272 119.800 -0.922 0.000 2.351 119 Q HA 0.647 4.986 4.340 -0.001 0.000 0.273 119 Q C -0.304 174.870 176.000 -1.378 0.000 1.077 119 Q CA -0.717 54.594 55.803 -0.820 0.000 0.843 119 Q CB 2.398 30.920 28.738 -0.360 0.000 1.367 119 Q HN 0.816 nan 8.270 nan 0.000 0.449 120 R N 0.000 120.055 120.500 -0.742 0.000 2.786 120 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 120 R CA 0.000 55.826 56.100 -0.456 0.000 0.921 120 R CB 0.000 30.104 30.300 -0.326 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535