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 2uyw_1_A DATA FIRST_RESID 4 DATA SEQUENCE QKcNLQGQWR NKLGSNLIIE SVSQNGEFTG TYFTSVSLTN STIRISPLTG DATA SEQUENCE YQKLTEKPTF GFTVHWAFSD SITVWTGQcF LNEKGEEILH TMWLLRSSQE DATA SEQUENCE KEQDNWTGTR VGANTFTRL 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.024 176.000 0.039 0.000 1.003 4 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 4 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 5 K N 0.565 120.990 120.400 0.042 0.000 2.932 5 K HA 0.273 4.594 4.320 0.000 0.000 0.194 5 K C -0.711 175.920 176.600 0.051 0.000 1.132 5 K CA 0.090 56.405 56.287 0.047 0.000 1.071 5 K CB 0.377 32.898 32.500 0.035 0.000 0.727 5 K HN 0.860 nan 8.250 nan 0.000 0.441 6 c N 1.649 120.292 118.600 0.072 0.000 4.432 6 c HA -0.149 4.421 4.570 0.000 0.000 0.294 6 c C 0.622 174.742 174.090 0.049 0.000 1.398 6 c CA 0.073 56.451 56.329 0.082 0.000 1.988 6 c CB -2.262 40.281 42.510 0.056 0.000 1.251 6 c HN 0.583 nan 8.230 nan 0.000 0.791 7 N N 0.584 119.309 118.700 0.042 0.000 2.420 7 N HA 0.242 4.982 4.740 0.000 0.000 0.262 7 N C 0.839 176.356 175.510 0.012 0.000 1.144 7 N CA 0.085 53.142 53.050 0.012 0.000 0.952 7 N CB 0.520 39.008 38.487 0.003 0.000 1.081 7 N HN 0.603 nan 8.380 nan 0.000 0.480 8 L N 2.430 123.605 121.223 -0.080 0.000 2.551 8 L HA -0.087 4.253 4.340 0.000 0.000 0.228 8 L C 1.117 177.958 176.870 -0.048 0.000 1.153 8 L CA 0.188 54.948 54.840 -0.132 0.000 0.851 8 L CB -0.323 41.373 42.059 -0.605 0.000 0.959 8 L HN 0.581 nan 8.230 nan 0.000 0.451 9 Q N 0.890 120.631 119.800 -0.098 0.000 2.283 9 Q HA 0.355 4.695 4.340 0.000 0.000 0.301 9 Q C 0.336 176.267 176.000 -0.114 0.000 1.063 9 Q CA 0.644 56.383 55.803 -0.107 0.000 0.952 9 Q CB 0.415 29.101 28.738 -0.087 0.000 1.166 9 Q HN 0.179 nan 8.270 nan 0.000 0.381 10 G N 1.639 110.352 108.800 -0.145 0.000 2.316 10 G HA2 -0.087 3.874 3.960 0.000 0.000 0.349 10 G HA3 -0.087 3.874 3.960 0.000 0.000 0.349 10 G C -1.590 173.144 174.900 -0.277 0.000 1.274 10 G CA -0.939 44.011 45.100 -0.249 0.000 1.018 10 G HN 0.681 nan 8.290 nan 0.000 0.486 11 Q N -0.760 118.808 119.800 -0.385 0.000 2.256 11 Q HA 0.635 4.975 4.340 0.000 0.000 0.257 11 Q C -1.179 174.555 176.000 -0.443 0.000 0.936 11 Q CA -0.229 55.403 55.803 -0.285 0.000 0.903 11 Q CB 1.835 30.454 28.738 -0.198 0.000 1.263 11 Q HN 0.519 nan 8.270 nan 0.000 0.440 12 W N 0.997 122.219 121.300 -0.130 0.000 3.031 12 W HA 0.585 5.246 4.660 0.000 0.000 0.337 12 W C -0.413 176.139 176.519 0.054 0.000 1.187 12 W CA -0.768 56.550 57.345 -0.046 0.000 1.166 12 W CB 1.701 31.093 29.460 -0.113 0.000 1.437 12 W HN 0.345 nan 8.180 nan 0.000 0.551 13 R N 2.167 122.917 120.500 0.417 0.000 2.673 13 R HA 0.354 4.694 4.340 0.000 0.000 0.281 13 R C -0.538 175.911 176.300 0.248 0.000 0.991 13 R CA -0.614 55.654 56.100 0.280 0.000 0.896 13 R CB 1.374 31.754 30.300 0.135 0.000 1.201 13 R HN 0.701 nan 8.270 nan 0.000 0.457 14 N N 1.566 120.288 118.700 0.038 0.000 2.530 14 N HA 0.188 4.928 4.740 0.000 0.000 0.283 14 N C 0.023 175.487 175.510 -0.077 0.000 1.238 14 N CA -0.582 52.310 53.050 -0.263 0.000 0.971 14 N CB 0.700 38.712 38.487 -0.792 0.000 1.195 14 N HN 0.465 nan 8.380 nan 0.000 0.583 15 K N -0.535 119.823 120.400 -0.071 0.000 2.288 15 K HA 0.132 4.452 4.320 0.000 0.000 0.201 15 K C 1.381 177.993 176.600 0.021 0.000 1.048 15 K CA 0.685 56.971 56.287 -0.000 0.000 0.956 15 K CB -0.334 32.177 32.500 0.019 0.000 0.746 15 K HN 0.415 nan 8.250 nan 0.000 0.461 16 L N -0.193 121.047 121.223 0.028 0.000 2.376 16 L HA -0.011 4.329 4.340 0.000 0.000 0.219 16 L C 1.238 178.130 176.870 0.037 0.000 1.133 16 L CA 0.745 55.612 54.840 0.045 0.000 0.816 16 L CB -0.219 41.883 42.059 0.072 0.000 0.933 16 L HN 0.463 nan 8.230 nan 0.000 0.449 17 G N -0.759 108.062 108.800 0.035 0.000 2.141 17 G HA2 -0.243 3.717 3.960 0.000 0.000 0.231 17 G HA3 -0.243 3.717 3.960 0.000 0.000 0.231 17 G C 0.252 175.183 174.900 0.051 0.000 0.984 17 G CA 0.147 45.271 45.100 0.040 0.000 0.660 17 G HN 0.272 nan 8.290 nan 0.000 0.525 18 S N 0.776 116.517 115.700 0.069 0.000 2.576 18 S HA 0.436 4.907 4.470 0.000 0.000 0.276 18 S C 0.334 174.934 174.600 -0.000 0.000 1.339 18 S CA -0.348 57.888 58.200 0.059 0.000 1.039 18 S CB 0.761 64.089 63.200 0.214 0.000 0.902 18 S HN 0.416 nan 8.310 nan 0.000 0.516 19 N N 1.857 120.509 118.700 -0.080 0.000 2.408 19 N HA 0.384 5.125 4.740 0.000 0.000 0.280 19 N C -1.152 174.156 175.510 -0.336 0.000 1.002 19 N CA -0.504 52.496 53.050 -0.083 0.000 0.907 19 N CB 1.598 40.108 38.487 0.038 0.000 1.161 19 N HN 0.385 nan 8.380 nan 0.000 0.488 20 L N 3.965 125.045 121.223 -0.238 0.000 2.305 20 L HA 0.622 4.962 4.340 0.000 0.000 0.284 20 L C -1.133 175.650 176.870 -0.146 0.000 1.013 20 L CA -0.358 54.279 54.840 -0.337 0.000 0.819 20 L CB 0.791 42.569 42.059 -0.468 0.000 1.227 20 L HN 0.417 nan 8.230 nan 0.000 0.417 21 I N 6.425 126.896 120.570 -0.164 0.000 2.418 21 I HA 0.439 4.610 4.170 0.000 0.000 0.287 21 I C -0.691 175.331 176.117 -0.158 0.000 1.008 21 I CA -0.403 60.826 61.300 -0.118 0.000 1.104 21 I CB 1.798 39.740 38.000 -0.096 0.000 1.264 21 I HN 0.525 nan 8.210 nan 0.000 0.438 22 I N 5.868 126.341 120.570 -0.162 0.000 2.406 22 I HA 0.321 4.492 4.170 0.000 0.000 0.290 22 I C 0.187 176.217 176.117 -0.146 0.000 0.999 22 I CA -0.531 60.631 61.300 -0.231 0.000 1.124 22 I CB 1.703 39.410 38.000 -0.488 0.000 1.289 22 I HN 0.596 nan 8.210 nan 0.000 0.441 23 E N 3.197 123.348 120.200 -0.082 0.000 2.385 23 E HA 0.257 4.607 4.350 0.000 0.000 0.254 23 E C -0.165 176.412 176.600 -0.038 0.000 1.228 23 E CA -0.696 55.675 56.400 -0.049 0.000 0.956 23 E CB 0.586 30.275 29.700 -0.018 0.000 1.116 23 E HN 0.459 nan 8.360 nan 0.000 0.507 24 S N 0.674 116.360 115.700 -0.023 0.000 2.702 24 S HA -0.028 4.442 4.470 0.000 0.000 0.314 24 S C -0.169 174.448 174.600 0.028 0.000 1.244 24 S CA -0.360 57.835 58.200 -0.009 0.000 1.058 24 S CB 0.069 63.266 63.200 -0.005 0.000 0.783 24 S HN 0.216 nan 8.310 nan 0.000 0.503 25 V N 5.048 124.982 119.914 0.034 0.000 2.508 25 V HA 0.123 4.243 4.120 0.000 0.000 0.281 25 V C 0.813 176.954 176.094 0.078 0.000 1.041 25 V CA -0.311 62.046 62.300 0.094 0.000 1.016 25 V CB 1.034 32.911 31.823 0.090 0.000 0.984 25 V HN 0.901 nan 8.190 nan 0.000 0.478 26 S N 3.463 119.218 115.700 0.091 0.000 2.608 26 S HA 0.052 4.523 4.470 0.000 0.000 0.261 26 S C 1.419 176.064 174.600 0.076 0.000 1.314 26 S CA -0.304 57.938 58.200 0.069 0.000 0.992 26 S CB 0.687 63.924 63.200 0.062 0.000 0.935 26 S HN 0.907 nan 8.310 nan 0.000 0.564 27 Q N 1.517 121.353 119.800 0.059 0.000 2.234 27 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 27 Q C 0.980 177.019 176.000 0.066 0.000 0.980 27 Q CA 1.651 57.486 55.803 0.053 0.000 0.869 27 Q CB -0.573 28.189 28.738 0.039 0.000 0.912 27 Q HN 0.713 nan 8.270 nan 0.000 0.436 28 N N -0.006 118.744 118.700 0.083 0.000 2.336 28 N HA 0.092 4.833 4.740 0.000 0.000 0.189 28 N C 0.980 176.580 175.510 0.148 0.000 1.113 28 N CA 0.842 53.949 53.050 0.095 0.000 0.858 28 N CB 0.806 39.350 38.487 0.096 0.000 0.970 28 N HN 0.462 nan 8.380 nan 0.000 0.471 29 G N -0.034 108.869 108.800 0.171 0.000 2.176 29 G HA2 -0.290 3.671 3.960 0.000 0.000 0.232 29 G HA3 -0.290 3.671 3.960 0.000 0.000 0.232 29 G C -0.297 174.789 174.900 0.311 0.000 0.986 29 G CA 0.113 45.358 45.100 0.241 0.000 0.643 29 G HN 0.567 nan 8.290 nan 0.000 0.522 30 E N 0.238 120.574 120.200 0.226 0.000 2.373 30 E HA 0.567 4.917 4.350 0.000 0.000 0.267 30 E C 0.119 176.727 176.600 0.013 0.000 1.032 30 E CA -0.599 55.777 56.400 -0.041 0.000 0.889 30 E CB 0.195 29.840 29.700 -0.092 0.000 0.984 30 E HN 0.610 nan 8.360 nan 0.000 0.425 31 F N 0.432 120.297 119.950 -0.141 0.000 2.626 31 F HA 0.644 5.171 4.527 0.000 0.000 0.311 31 F C -0.668 175.041 175.800 -0.151 0.000 1.088 31 F CA -0.876 57.051 58.000 -0.122 0.000 0.949 31 F CB 1.218 40.150 39.000 -0.113 0.000 1.322 31 F HN 0.315 nan 8.300 nan 0.000 0.461 32 T N -1.267 113.368 114.554 0.135 0.000 2.888 32 T HA 1.006 5.357 4.350 0.000 0.000 0.288 32 T C -0.327 174.422 174.700 0.081 0.000 1.063 32 T CA -0.438 61.691 62.100 0.048 0.000 1.010 32 T CB 1.500 70.358 68.868 -0.017 0.000 1.214 32 T HN 1.858 nan 8.240 nan 0.000 0.533 33 G N -0.116 108.690 108.800 0.009 0.000 2.356 33 G HA2 0.562 4.522 3.960 0.000 0.000 0.281 33 G HA3 0.562 4.522 3.960 0.000 0.000 0.281 33 G C -0.940 173.941 174.900 -0.032 0.000 1.246 33 G CA -0.118 44.962 45.100 -0.034 0.000 0.889 33 G HN 1.517 nan 8.290 nan 0.000 0.486 34 T N -2.777 111.754 114.554 -0.038 0.000 2.903 34 T HA 0.703 5.053 4.350 0.000 0.000 0.299 34 T C -1.729 173.009 174.700 0.063 0.000 1.093 34 T CA -0.629 61.484 62.100 0.022 0.000 1.002 34 T CB 2.381 71.262 68.868 0.022 0.000 1.127 34 T HN 1.032 nan 8.240 nan 0.000 0.488 35 Y N 1.528 121.845 120.300 0.030 0.000 2.406 35 Y HA 0.669 5.219 4.550 0.000 0.000 0.340 35 Y C -1.785 174.323 175.900 0.346 0.000 0.975 35 Y CA -1.597 56.567 58.100 0.106 0.000 1.056 35 Y CB 1.875 40.333 38.460 -0.003 0.000 1.210 35 Y HN 0.814 nan 8.280 nan 0.000 0.448 36 F N 5.532 125.512 119.950 0.050 0.000 2.434 36 F HA 0.329 4.857 4.527 0.000 0.000 0.367 36 F C -0.096 175.830 175.800 0.210 0.000 1.093 36 F CA -0.650 57.459 58.000 0.182 0.000 1.085 36 F CB 0.798 39.828 39.000 0.050 0.000 1.322 36 F HN 0.400 nan 8.300 nan 0.000 0.452 37 T N 2.264 116.953 114.554 0.226 0.000 2.907 37 T HA 0.184 4.534 4.350 0.000 0.000 0.298 37 T C 1.265 175.819 174.700 -0.242 0.000 1.017 37 T CA 0.417 62.633 62.100 0.194 0.000 1.118 37 T CB 0.811 69.870 68.868 0.318 0.000 0.948 37 T HN 0.715 nan 8.240 nan 0.000 0.531 38 S N 2.795 118.428 115.700 -0.110 0.000 2.528 38 S HA 0.204 4.674 4.470 0.000 0.000 0.219 38 S C 0.587 175.104 174.600 -0.140 0.000 0.985 38 S CA 0.208 58.316 58.200 -0.154 0.000 0.914 38 S CB -0.425 62.745 63.200 -0.049 0.000 0.776 38 S HN 0.830 nan 8.310 nan 0.000 0.526 39 V N -0.706 119.140 119.914 -0.114 0.000 3.007 39 V HA 0.959 5.079 4.120 0.000 0.000 0.311 39 V C -0.672 175.334 176.094 -0.147 0.000 1.120 39 V CA -0.362 61.873 62.300 -0.108 0.000 0.980 39 V CB 1.695 33.484 31.823 -0.057 0.000 1.033 39 V HN 0.497 nan 8.190 nan 0.000 0.429 40 S N 2.154 117.774 115.700 -0.134 0.000 2.625 40 S HA 0.621 5.091 4.470 0.000 0.000 0.271 40 S C 0.283 174.825 174.600 -0.096 0.000 1.161 40 S CA -0.774 57.349 58.200 -0.127 0.000 0.820 40 S CB 1.675 64.850 63.200 -0.042 0.000 1.137 40 S HN 0.785 nan 8.310 nan 0.000 0.470 41 L N 0.931 122.093 121.223 -0.102 0.000 2.109 41 L HA 0.105 4.445 4.340 0.000 0.000 0.207 41 L C 1.635 178.478 176.870 -0.046 0.000 1.086 41 L CA 1.544 56.337 54.840 -0.079 0.000 0.760 41 L CB -0.604 41.395 42.059 -0.100 0.000 0.910 41 L HN 1.014 nan 8.230 nan 0.000 0.437 42 T N -5.532 109.006 114.554 -0.026 0.000 2.762 42 T HA 0.245 4.595 4.350 0.000 0.000 0.272 42 T C 0.538 175.230 174.700 -0.014 0.000 0.982 42 T CA -0.698 61.394 62.100 -0.013 0.000 1.013 42 T CB 1.066 69.934 68.868 -0.000 0.000 1.309 42 T HN -0.177 nan 8.240 nan 0.000 0.572 43 N N 0.339 119.033 118.700 -0.011 0.000 2.398 43 N HA 0.208 4.949 4.740 0.000 0.000 0.188 43 N C 0.241 175.740 175.510 -0.020 0.000 1.122 43 N CA 0.034 53.072 53.050 -0.021 0.000 0.866 43 N CB -0.259 38.219 38.487 -0.016 0.000 0.970 43 N HN 0.478 nan 8.380 nan 0.000 0.462 44 S N 0.499 116.205 115.700 0.011 0.000 2.558 44 S HA 0.011 4.482 4.470 0.000 0.000 0.287 44 S C 0.392 174.957 174.600 -0.057 0.000 1.321 44 S CA 0.153 58.370 58.200 0.029 0.000 1.048 44 S CB 0.341 63.620 63.200 0.132 0.000 0.844 44 S HN 0.201 nan 8.310 nan 0.000 0.512 45 T N 4.018 118.534 114.554 -0.063 0.000 2.853 45 T HA 0.155 4.505 4.350 0.000 0.000 0.298 45 T C 0.579 175.067 174.700 -0.353 0.000 0.978 45 T CA 0.008 62.023 62.100 -0.141 0.000 1.152 45 T CB -0.246 68.589 68.868 -0.055 0.000 0.914 45 T HN 0.359 nan 8.240 nan 0.000 0.539 46 I N 4.611 124.836 120.570 -0.575 0.000 2.618 46 I HA 0.130 4.300 4.170 0.000 0.000 0.284 46 I C 0.935 176.832 176.117 -0.366 0.000 1.146 46 I CA 0.131 60.806 61.300 -1.041 0.000 1.425 46 I CB 0.272 37.747 38.000 -0.875 0.000 1.383 46 I HN 0.318 nan 8.210 nan 0.000 0.562 47 R N 5.423 125.814 120.500 -0.182 0.000 2.803 47 R HA 0.470 4.810 4.340 0.000 0.000 0.276 47 R C -0.682 175.931 176.300 0.522 0.000 0.978 47 R CA -1.378 54.896 56.100 0.291 0.000 0.939 47 R CB 1.855 32.328 30.300 0.289 0.000 1.179 47 R HN 0.456 nan 8.270 nan 0.000 0.472 48 I N 1.074 121.932 120.570 0.480 0.000 2.775 48 I HA -0.071 4.099 4.170 0.000 0.000 0.290 48 I C -0.439 175.889 176.117 0.350 0.000 1.203 48 I CA 1.285 62.847 61.300 0.436 0.000 1.433 48 I CB 0.441 38.530 38.000 0.149 0.000 1.354 48 I HN 0.446 nan 8.210 nan 0.000 0.579 49 S N 7.968 123.876 115.700 0.346 0.000 2.536 49 S HA 0.601 5.072 4.470 0.000 0.000 0.287 49 S C -2.643 172.009 174.600 0.085 0.000 1.101 49 S CA -1.025 57.296 58.200 0.202 0.000 0.950 49 S CB 1.922 65.257 63.200 0.226 0.000 1.056 49 S HN 0.546 nan 8.310 nan 0.000 0.481 50 P HA 0.510 nan 4.420 nan 0.000 0.277 50 P C -1.324 175.971 177.300 -0.008 0.000 1.240 50 P CA -0.621 62.487 63.100 0.013 0.000 0.798 50 P CB 0.558 32.271 31.700 0.021 0.000 0.979 51 L N -1.393 119.824 121.223 -0.009 0.000 2.376 51 L HA 0.962 5.302 4.340 0.000 0.000 0.258 51 L C -0.560 176.290 176.870 -0.035 0.000 1.013 51 L CA -0.618 54.220 54.840 -0.005 0.000 0.822 51 L CB 1.784 43.836 42.059 -0.011 0.000 1.388 51 L HN 0.346 nan 8.230 nan 0.000 0.413 52 T N -0.178 114.341 114.554 -0.058 0.000 2.916 52 T HA 0.914 5.264 4.350 0.000 0.000 0.305 52 T C -0.508 173.984 174.700 -0.347 0.000 1.119 52 T CA 0.210 62.179 62.100 -0.218 0.000 1.008 52 T CB 1.460 70.211 68.868 -0.195 0.000 1.129 52 T HN 1.438 nan 8.240 nan 0.000 0.480 53 G N 1.679 109.988 108.800 -0.819 0.000 2.428 53 G HA2 0.579 4.539 3.960 0.000 0.000 0.305 53 G HA3 0.579 4.539 3.960 0.000 0.000 0.305 53 G C -2.465 171.630 174.900 -1.341 0.000 1.260 53 G CA -0.566 43.991 45.100 -0.905 0.000 0.853 53 G HN 0.645 nan 8.290 nan 0.000 0.480 54 Y N -0.181 119.800 120.300 -0.532 0.000 2.534 54 Y HA 0.601 5.151 4.550 0.001 0.000 0.345 54 Y C 0.006 176.091 175.900 0.308 0.000 1.031 54 Y CA -0.847 57.169 58.100 -0.141 0.000 1.022 54 Y CB 2.487 40.934 38.460 -0.020 0.000 1.292 54 Y HN 0.792 nan 8.280 nan 0.000 0.459 55 Q N 0.941 121.095 119.800 0.590 0.000 2.377 55 Q HA 0.658 4.999 4.340 0.000 0.000 0.271 55 Q C -1.334 174.837 176.000 0.286 0.000 1.077 55 Q CA -1.492 54.598 55.803 0.478 0.000 0.820 55 Q CB 2.343 31.317 28.738 0.393 0.000 1.347 55 Q HN 0.338 nan 8.270 nan 0.000 0.444 56 K N 1.181 121.708 120.400 0.212 0.000 2.276 56 K HA 0.171 4.491 4.320 0.000 0.000 0.259 56 K C 0.028 176.691 176.600 0.106 0.000 1.001 56 K CA 0.151 56.512 56.287 0.122 0.000 0.927 56 K CB 0.393 32.942 32.500 0.083 0.000 0.969 56 K HN 0.737 nan 8.250 nan 0.000 0.490 57 L N 1.401 122.668 121.223 0.074 0.000 2.700 57 L HA 0.140 4.480 4.340 0.000 0.000 0.234 57 L C 0.372 177.270 176.870 0.046 0.000 1.156 57 L CA -0.229 54.649 54.840 0.062 0.000 0.946 57 L CB -0.256 41.835 42.059 0.054 0.000 1.216 57 L HN 0.695 nan 8.230 nan 0.000 0.493 58 T N -3.129 111.450 114.554 0.042 0.000 2.912 58 T HA 0.307 4.657 4.350 0.000 0.000 0.280 58 T C 0.166 174.883 174.700 0.029 0.000 0.989 58 T CA -0.891 61.228 62.100 0.032 0.000 0.995 58 T CB 1.037 69.921 68.868 0.027 0.000 1.077 58 T HN 0.141 nan 8.240 nan 0.000 0.531 59 E N 0.655 120.872 120.200 0.028 0.000 2.452 59 E HA 0.110 4.461 4.350 0.000 0.000 0.261 59 E C -0.591 176.013 176.600 0.006 0.000 0.987 59 E CA -0.498 55.919 56.400 0.028 0.000 0.926 59 E CB -0.017 29.707 29.700 0.040 0.000 0.934 59 E HN 0.613 nan 8.360 nan 0.000 0.452 60 K N 0.393 120.784 120.400 -0.016 0.000 3.619 60 K HA -0.128 4.192 4.320 0.000 0.000 0.275 60 K C -2.406 174.103 176.600 -0.151 0.000 0.993 60 K CA 0.125 56.333 56.287 -0.132 0.000 0.787 60 K CB -1.267 31.125 32.500 -0.181 0.000 1.431 60 K HN 0.524 nan 8.250 nan 0.000 0.451 61 P HA -0.027 nan 4.420 nan 0.000 0.271 61 P C 0.270 177.615 177.300 0.075 0.000 1.216 61 P CA -0.001 63.120 63.100 0.036 0.000 0.771 61 P CB 0.844 32.605 31.700 0.102 0.000 0.864 62 T N 0.878 115.457 114.554 0.042 0.000 2.828 62 T HA 0.599 4.949 4.350 0.000 0.000 0.290 62 T C 0.071 174.875 174.700 0.173 0.000 1.019 62 T CA -0.150 61.945 62.100 -0.008 0.000 1.031 62 T CB 0.030 68.869 68.868 -0.049 0.000 1.001 62 T HN 0.488 nan 8.240 nan 0.000 0.531 63 F N -2.790 117.230 119.950 0.117 0.000 2.807 63 F HA 0.780 5.307 4.527 0.001 0.000 0.316 63 F C -0.583 175.356 175.800 0.231 0.000 1.162 63 F CA -1.101 57.032 58.000 0.223 0.000 0.910 63 F CB 1.054 40.222 39.000 0.280 0.000 1.314 63 F HN 0.987 nan 8.300 nan 0.000 0.454 64 G N 0.424 109.536 108.800 0.520 0.000 2.720 64 G HA2 0.745 4.705 3.960 0.000 0.000 0.295 64 G HA3 0.745 4.705 3.960 0.000 0.000 0.295 64 G C -2.188 172.991 174.900 0.465 0.000 1.437 64 G CA -0.689 44.613 45.100 0.336 0.000 0.886 64 G HN 1.448 nan 8.290 nan 0.000 0.509 65 F N -1.538 118.581 119.950 0.282 0.000 2.713 65 F HA 0.840 5.367 4.527 0.000 0.000 0.311 65 F C -0.712 175.196 175.800 0.181 0.000 1.141 65 F CA -1.232 56.845 58.000 0.129 0.000 0.939 65 F CB 1.407 40.495 39.000 0.146 0.000 1.325 65 F HN 0.479 nan 8.300 nan 0.000 0.453 66 T N 1.844 116.570 114.554 0.286 0.000 2.829 66 T HA 0.650 5.000 4.350 0.000 0.000 0.280 66 T C -1.076 173.724 174.700 0.167 0.000 0.999 66 T CA -0.662 61.535 62.100 0.162 0.000 0.983 66 T CB 1.866 70.752 68.868 0.030 0.000 0.968 66 T HN 0.590 nan 8.240 nan 0.000 0.446 67 V N 3.398 123.335 119.914 0.039 0.000 2.398 67 V HA 0.282 4.402 4.120 0.000 0.000 0.286 67 V C -0.309 175.503 176.094 -0.471 0.000 1.026 67 V CA -0.779 61.340 62.300 -0.302 0.000 0.868 67 V CB 1.119 32.503 31.823 -0.732 0.000 0.982 67 V HN 0.843 nan 8.190 nan 0.000 0.443 68 H N 4.740 123.566 119.070 -0.407 0.000 2.788 68 H HA 0.289 4.845 4.556 0.000 0.000 0.254 68 H C -0.641 174.554 175.328 -0.221 0.000 1.541 68 H CA -1.791 54.102 56.048 -0.258 0.000 1.295 68 H CB -0.156 29.535 29.762 -0.117 0.000 1.592 68 H HN 0.617 nan 8.280 nan 0.000 0.545 69 W N 3.586 124.891 121.300 0.010 0.000 2.385 69 W HA 0.168 4.828 4.660 0.000 0.000 0.336 69 W C 1.171 177.514 176.519 -0.293 0.000 1.351 69 W CA 0.067 57.278 57.345 -0.223 0.000 1.295 69 W CB 0.545 29.698 29.460 -0.511 0.000 1.239 69 W HN 0.712 nan 8.180 nan 0.000 0.565 70 A N 3.860 126.741 122.820 0.101 0.000 2.206 70 A HA -0.002 4.318 4.320 0.000 0.000 0.211 70 A C 1.082 178.764 177.584 0.163 0.000 1.158 70 A CA 0.673 52.760 52.037 0.083 0.000 0.761 70 A CB -0.767 18.340 19.000 0.177 0.000 0.801 70 A HN 0.772 nan 8.150 nan 0.000 0.473 71 F N -3.618 116.416 119.950 0.140 0.000 2.798 71 F HA 0.604 5.131 4.527 0.000 0.000 0.328 71 F C 0.213 176.047 175.800 0.058 0.000 1.098 71 F CA -0.082 57.969 58.000 0.085 0.000 1.172 71 F CB -0.121 38.924 39.000 0.076 0.000 1.072 71 F HN 0.015 nan 8.300 nan 0.000 0.555 72 S N -0.294 115.218 115.700 -0.314 0.000 2.671 72 S HA 0.325 4.795 4.470 0.000 0.000 0.277 72 S C -0.589 173.955 174.600 -0.093 0.000 1.165 72 S CA -0.536 57.537 58.200 -0.212 0.000 0.822 72 S CB 1.262 64.223 63.200 -0.399 0.000 1.150 72 S HN 0.117 nan 8.310 nan 0.000 0.479 73 D N 1.358 121.731 120.400 -0.045 0.000 2.325 73 D HA 0.266 4.906 4.640 0.000 0.000 0.225 73 D C 0.126 176.445 176.300 0.031 0.000 1.096 73 D CA 0.324 54.330 54.000 0.010 0.000 0.844 73 D CB 0.220 41.023 40.800 0.005 0.000 0.925 73 D HN 0.264 nan 8.370 nan 0.000 0.513 74 S N 0.203 115.918 115.700 0.025 0.000 2.669 74 S HA 0.451 4.921 4.470 0.000 0.000 0.270 74 S C 0.277 175.057 174.600 0.300 0.000 1.225 74 S CA -0.475 57.780 58.200 0.091 0.000 0.991 74 S CB 1.540 64.718 63.200 -0.038 0.000 0.987 74 S HN 0.020 nan 8.310 nan 0.000 0.552 75 I N 1.455 122.176 120.570 0.252 0.000 2.619 75 I HA 0.370 4.540 4.170 0.000 0.000 0.292 75 I C -0.449 175.782 176.117 0.191 0.000 1.100 75 I CA -0.321 61.095 61.300 0.193 0.000 1.043 75 I CB 1.946 39.973 38.000 0.044 0.000 1.239 75 I HN 0.510 nan 8.210 nan 0.000 0.420 76 T N 4.944 119.582 114.554 0.140 0.000 2.863 76 T HA 0.647 4.997 4.350 0.000 0.000 0.285 76 T C -0.261 174.357 174.700 -0.136 0.000 1.009 76 T CA -0.591 61.478 62.100 -0.053 0.000 0.989 76 T CB 2.421 71.185 68.868 -0.174 0.000 1.004 76 T HN 0.443 nan 8.240 nan 0.000 0.455 77 V N -0.083 119.709 119.914 -0.204 0.000 2.628 77 V HA 0.748 4.869 4.120 0.000 0.000 0.306 77 V C -1.083 174.878 176.094 -0.221 0.000 1.045 77 V CA -1.024 61.211 62.300 -0.108 0.000 0.905 77 V CB 1.870 33.663 31.823 -0.050 0.000 0.997 77 V HN 0.863 nan 8.190 nan 0.000 0.436 78 W N 1.272 122.337 121.300 -0.391 0.000 2.761 78 W HA 0.705 5.365 4.660 0.000 0.000 0.340 78 W C -0.291 176.061 176.519 -0.278 0.000 1.072 78 W CA -0.422 56.738 57.345 -0.308 0.000 1.215 78 W CB 2.569 31.677 29.460 -0.587 0.000 1.420 78 W HN 0.784 nan 8.180 nan 0.000 0.519 79 T N 0.401 114.989 114.554 0.057 0.000 2.903 79 T HA 0.787 5.138 4.350 0.000 0.000 0.299 79 T C -0.389 174.172 174.700 -0.231 0.000 1.093 79 T CA -0.059 61.970 62.100 -0.118 0.000 1.002 79 T CB 1.803 70.616 68.868 -0.092 0.000 1.127 79 T HN 0.732 nan 8.240 nan 0.000 0.488 80 G N 1.472 109.853 108.800 -0.700 0.000 2.490 80 G HA2 0.564 4.524 3.960 0.000 0.000 0.308 80 G HA3 0.564 4.524 3.960 0.000 0.000 0.308 80 G C -2.012 172.422 174.900 -0.777 0.000 1.286 80 G CA -0.528 44.220 45.100 -0.587 0.000 0.825 80 G HN 0.793 nan 8.290 nan 0.000 0.479 81 Q N -1.304 118.365 119.800 -0.219 0.000 2.345 81 Q HA 0.519 4.859 4.340 0.000 0.000 0.275 81 Q C -1.359 174.701 176.000 0.099 0.000 1.063 81 Q CA -0.726 55.018 55.803 -0.098 0.000 0.819 81 Q CB 2.602 31.233 28.738 -0.179 0.000 1.356 81 Q HN 0.840 nan 8.270 nan 0.000 0.418 82 c N 4.458 123.070 118.600 0.020 0.000 2.369 82 c HA 0.746 5.316 4.570 0.000 0.000 0.358 82 c C -1.113 172.810 174.090 -0.279 0.000 1.274 82 c CA -0.216 56.120 56.329 0.011 0.000 1.935 82 c CB -0.907 41.621 42.510 0.029 0.000 2.431 82 c HN 0.709 nan 8.230 nan 0.000 0.545 83 F N 4.298 124.383 119.950 0.224 0.000 2.593 83 F HA 0.584 5.111 4.527 0.000 0.000 0.320 83 F C 0.012 175.913 175.800 0.168 0.000 1.060 83 F CA -0.877 57.240 58.000 0.195 0.000 0.940 83 F CB 1.208 40.348 39.000 0.235 0.000 1.268 83 F HN 0.285 nan 8.300 nan 0.000 0.475 84 L N 3.368 124.795 121.223 0.341 0.000 2.281 84 L HA 0.251 4.592 4.340 0.000 0.000 0.285 84 L C 0.275 177.286 176.870 0.235 0.000 1.074 84 L CA -0.752 54.230 54.840 0.236 0.000 0.817 84 L CB 0.239 42.398 42.059 0.167 0.000 1.168 84 L HN 0.674 nan 8.230 nan 0.000 0.434 85 N N 2.759 121.580 118.700 0.202 0.000 2.262 85 N HA -0.075 4.665 4.740 0.000 0.000 0.260 85 N C 0.583 176.157 175.510 0.107 0.000 1.305 85 N CA -0.028 53.115 53.050 0.156 0.000 0.913 85 N CB 0.377 38.951 38.487 0.145 0.000 1.116 85 N HN 0.503 nan 8.380 nan 0.000 0.512 86 E N -0.787 119.462 120.200 0.082 0.000 2.265 86 E HA -0.094 4.256 4.350 0.000 0.000 0.196 86 E C 0.777 177.410 176.600 0.055 0.000 0.996 86 E CA 1.042 57.478 56.400 0.060 0.000 0.832 86 E CB -0.055 29.673 29.700 0.046 0.000 0.756 86 E HN 0.557 nan 8.360 nan 0.000 0.491 87 K N -0.701 119.735 120.400 0.060 0.000 2.417 87 K HA 0.135 4.455 4.320 0.000 0.000 0.196 87 K C 0.935 177.566 176.600 0.051 0.000 1.023 87 K CA 0.408 56.724 56.287 0.049 0.000 1.122 87 K CB 0.914 33.441 32.500 0.045 0.000 0.850 87 K HN 0.220 nan 8.250 nan 0.000 0.521 88 G N 1.624 110.463 108.800 0.064 0.000 2.234 88 G HA2 -0.317 3.644 3.960 0.000 0.000 0.260 88 G HA3 -0.317 3.644 3.960 0.000 0.000 0.260 88 G C -0.176 174.767 174.900 0.072 0.000 0.987 88 G CA 0.075 45.213 45.100 0.064 0.000 0.625 88 G HN 0.427 nan 8.290 nan 0.000 0.532 89 E N 1.322 121.567 120.200 0.074 0.000 2.373 89 E HA 0.429 4.779 4.350 0.000 0.000 0.267 89 E C 0.277 176.951 176.600 0.124 0.000 1.032 89 E CA -0.116 56.330 56.400 0.076 0.000 0.889 89 E CB 0.627 30.367 29.700 0.066 0.000 0.984 89 E HN 0.569 nan 8.360 nan 0.000 0.425 90 E N 1.770 122.053 120.200 0.138 0.000 2.354 90 E HA 0.334 4.685 4.350 0.000 0.000 0.269 90 E C -0.505 176.279 176.600 0.306 0.000 1.036 90 E CA -0.038 56.502 56.400 0.233 0.000 0.876 90 E CB 1.001 30.878 29.700 0.295 0.000 1.009 90 E HN 0.340 nan 8.360 nan 0.000 0.416 91 I N 2.913 123.653 120.570 0.283 0.000 2.607 91 I HA 0.230 4.400 4.170 0.000 0.000 0.290 91 I C -1.658 174.516 176.117 0.095 0.000 1.129 91 I CA -0.718 60.694 61.300 0.188 0.000 1.042 91 I CB 0.973 39.004 38.000 0.051 0.000 1.242 91 I HN 0.403 nan 8.210 nan 0.000 0.421 92 L N 7.144 128.388 121.223 0.034 0.000 2.265 92 L HA 0.455 4.795 4.340 0.000 0.000 0.289 92 L C -0.556 176.434 176.870 0.199 0.000 1.033 92 L CA -0.683 54.221 54.840 0.106 0.000 0.814 92 L CB 0.561 42.579 42.059 -0.068 0.000 1.203 92 L HN 0.481 nan 8.230 nan 0.000 0.423 93 H N 2.582 121.890 119.070 0.397 0.000 2.594 93 H HA 0.342 4.898 4.556 0.001 0.000 0.304 93 H C 0.098 175.613 175.328 0.311 0.000 1.068 93 H CA -0.136 56.113 56.048 0.336 0.000 1.308 93 H CB 1.567 31.518 29.762 0.315 0.000 1.409 93 H HN 0.594 nan 8.280 nan 0.000 0.460 94 T N 1.135 115.961 114.554 0.453 0.000 2.916 94 T HA 0.605 4.955 4.350 0.000 0.000 0.292 94 T C -0.136 174.757 174.700 0.320 0.000 1.055 94 T CA -1.052 61.305 62.100 0.428 0.000 1.009 94 T CB 1.968 71.291 68.868 0.758 0.000 1.118 94 T HN 0.253 nan 8.240 nan 0.000 0.497 95 M N 2.328 122.048 119.600 0.199 0.000 2.602 95 M HA 0.572 5.053 4.480 0.000 0.000 0.312 95 M C -1.050 175.263 176.300 0.021 0.000 1.181 95 M CA -0.740 54.571 55.300 0.018 0.000 0.910 95 M CB 2.216 34.772 32.600 -0.073 0.000 1.723 95 M HN 0.934 nan 8.290 nan 0.000 0.459 96 W N 2.068 123.254 121.300 -0.190 0.000 3.033 96 W HA 0.783 5.443 4.660 0.001 0.000 0.336 96 W C -2.511 173.812 176.519 -0.327 0.000 1.173 96 W CA -0.963 56.097 57.345 -0.474 0.000 1.185 96 W CB 1.022 29.862 29.460 -1.032 0.000 1.425 96 W HN 0.509 nan 8.180 nan 0.000 0.536 97 L N 3.823 125.071 121.223 0.043 0.000 2.356 97 L HA 0.429 4.770 4.340 0.000 0.000 0.277 97 L C -0.834 176.116 176.870 0.135 0.000 0.996 97 L CA -1.059 53.828 54.840 0.078 0.000 0.822 97 L CB 1.864 43.911 42.059 -0.021 0.000 1.256 97 L HN 0.295 nan 8.230 nan 0.000 0.413 98 L N 4.297 125.664 121.223 0.240 0.000 2.294 98 L HA 0.517 4.857 4.340 0.000 0.000 0.283 98 L C -0.321 176.586 176.870 0.062 0.000 1.015 98 L CA -0.453 54.449 54.840 0.103 0.000 0.831 98 L CB 1.151 43.239 42.059 0.049 0.000 1.217 98 L HN 0.510 nan 8.230 nan 0.000 0.420 99 R N 3.190 123.712 120.500 0.037 0.000 2.221 99 R HA 0.595 4.935 4.340 0.000 0.000 0.327 99 R C -0.748 175.554 176.300 0.002 0.000 1.033 99 R CA 0.163 56.271 56.100 0.013 0.000 0.887 99 R CB 0.751 31.057 30.300 0.010 0.000 1.057 99 R HN 0.756 nan 8.270 nan 0.000 0.455 100 S N 2.018 117.702 115.700 -0.026 0.000 2.541 100 S HA 0.274 4.744 4.470 0.000 0.000 0.283 100 S C -0.736 173.838 174.600 -0.044 0.000 1.196 100 S CA -0.590 57.584 58.200 -0.044 0.000 1.062 100 S CB 1.481 64.641 63.200 -0.067 0.000 1.009 100 S HN 0.674 nan 8.310 nan 0.000 0.502 101 S N 2.887 118.565 115.700 -0.037 0.000 2.481 101 S HA 0.186 4.656 4.470 0.000 0.000 0.276 101 S C -0.444 174.128 174.600 -0.046 0.000 1.247 101 S CA -0.574 57.607 58.200 -0.031 0.000 1.053 101 S CB 0.035 63.225 63.200 -0.017 0.000 0.925 101 S HN 0.537 nan 8.310 nan 0.000 0.491 102 Q N 3.030 122.800 119.800 -0.050 0.000 2.226 102 Q HA 0.257 4.597 4.340 0.000 0.000 0.256 102 Q C 1.126 177.104 176.000 -0.037 0.000 0.962 102 Q CA -0.472 55.295 55.803 -0.060 0.000 0.887 102 Q CB 1.283 29.972 28.738 -0.083 0.000 1.282 102 Q HN 0.928 nan 8.270 nan 0.000 0.449 103 E N 0.266 120.446 120.200 -0.035 0.000 2.216 103 E HA 0.014 4.364 4.350 0.000 0.000 0.192 103 E C -0.314 176.279 176.600 -0.011 0.000 0.988 103 E CA 0.949 57.338 56.400 -0.019 0.000 0.834 103 E CB 0.352 30.043 29.700 -0.015 0.000 0.772 103 E HN 0.255 nan 8.360 nan 0.000 0.479 104 K N 0.118 120.511 120.400 -0.011 0.000 2.469 104 K HA 0.163 4.483 4.320 0.000 0.000 0.254 104 K C -0.083 176.522 176.600 0.008 0.000 0.939 104 K CA -0.520 55.769 56.287 0.003 0.000 0.812 104 K CB 2.124 34.632 32.500 0.013 0.000 1.301 104 K HN -0.110 nan 8.250 nan 0.000 0.433 105 E N 1.061 121.272 120.200 0.019 0.000 2.160 105 E HA -0.255 4.095 4.350 0.000 0.000 0.195 105 E C 0.760 177.395 176.600 0.058 0.000 0.991 105 E CA 1.690 58.108 56.400 0.030 0.000 0.810 105 E CB 0.334 30.051 29.700 0.029 0.000 0.742 105 E HN 0.415 nan 8.360 nan 0.000 0.466 106 Q N 0.480 120.321 119.800 0.069 0.000 2.291 106 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 106 Q C 0.861 176.977 176.000 0.194 0.000 0.976 106 Q CA 1.142 57.017 55.803 0.120 0.000 0.875 106 Q CB 0.163 28.959 28.738 0.096 0.000 0.927 106 Q HN 0.230 nan 8.270 nan 0.000 0.450 107 D N -1.145 119.301 120.400 0.077 0.000 2.340 107 D HA 0.013 4.653 4.640 0.000 0.000 0.217 107 D C 0.889 177.065 176.300 -0.207 0.000 1.081 107 D CA 0.027 53.981 54.000 -0.077 0.000 0.842 107 D CB -0.106 40.621 40.800 -0.121 0.000 0.934 107 D HN 0.212 nan 8.370 nan 0.000 0.511 108 N N 1.025 119.713 118.700 -0.020 0.000 2.149 108 N HA -0.174 4.567 4.740 0.000 0.000 0.188 108 N C 1.841 177.331 175.510 -0.033 0.000 1.019 108 N CA 1.278 54.314 53.050 -0.023 0.000 0.857 108 N CB -0.176 38.340 38.487 0.049 0.000 0.997 108 N HN 0.351 nan 8.380 nan 0.000 0.426 109 W N -1.066 120.231 121.300 -0.005 0.000 2.421 109 W HA 0.008 4.669 4.660 0.000 0.000 0.270 109 W C 1.120 177.636 176.519 -0.006 0.000 1.233 109 W CA 0.896 58.237 57.345 -0.007 0.000 1.226 109 W CB -1.300 28.155 29.460 -0.008 0.000 1.121 109 W HN 0.044 nan 8.180 nan 0.000 0.579 110 T N 0.823 114.843 114.554 -0.890 0.000 3.107 110 T HA 0.229 4.579 4.350 0.000 0.000 0.249 110 T C 1.731 176.207 174.700 -0.373 0.000 1.096 110 T CA 0.970 62.544 62.100 -0.877 0.000 1.012 110 T CB -0.535 67.598 68.868 -1.225 0.000 0.977 110 T HN 0.242 nan 8.240 nan 0.000 0.527 111 G N 0.329 108.988 108.800 -0.235 0.000 3.042 111 G HA2 0.180 4.140 3.960 0.000 0.000 0.212 111 G HA3 0.180 4.140 3.960 0.000 0.000 0.212 111 G C 0.254 175.112 174.900 -0.070 0.000 1.166 111 G CA 0.035 45.051 45.100 -0.139 0.000 0.767 111 G HN 0.475 nan 8.290 nan 0.000 0.546 112 T N 0.782 115.307 114.554 -0.049 0.000 2.847 112 T HA 0.489 4.839 4.350 0.000 0.000 0.291 112 T C -0.170 174.532 174.700 0.003 0.000 0.998 112 T CA -0.585 61.509 62.100 -0.010 0.000 0.967 112 T CB 2.021 70.885 68.868 -0.006 0.000 0.954 112 T HN 0.114 nan 8.240 nan 0.000 0.441 113 R N 1.278 121.808 120.500 0.051 0.000 2.573 113 R HA 0.821 5.162 4.340 0.000 0.000 0.272 113 R C -0.750 175.552 176.300 0.003 0.000 1.009 113 R CA -0.820 55.325 56.100 0.075 0.000 1.059 113 R CB 1.723 32.149 30.300 0.210 0.000 1.112 113 R HN 0.388 nan 8.270 nan 0.000 0.517 114 V N 0.529 120.287 119.914 -0.259 0.000 2.962 114 V HA 0.912 5.032 4.120 0.000 0.000 0.313 114 V C -0.627 174.712 176.094 -1.259 0.000 1.099 114 V CA -0.161 61.746 62.300 -0.654 0.000 0.971 114 V CB 2.024 33.627 31.823 -0.367 0.000 1.028 114 V HN 0.932 nan 8.190 nan 0.000 0.430 115 G N 2.895 110.498 108.800 -1.995 0.000 2.550 115 G HA2 0.816 4.776 3.960 0.000 0.000 0.293 115 G HA3 0.816 4.776 3.960 0.000 0.000 0.293 115 G C -1.355 172.862 174.900 -1.139 0.000 1.402 115 G CA -0.154 44.026 45.100 -1.535 0.000 0.784 115 G HN 1.408 nan 8.290 nan 0.000 0.482 116 A N -0.495 122.098 122.820 -0.379 0.000 2.337 116 A HA 0.863 5.183 4.320 0.000 0.000 0.331 116 A C -0.301 177.478 177.584 0.325 0.000 1.137 116 A CA -0.737 51.290 52.037 -0.017 0.000 0.807 116 A CB 1.109 20.128 19.000 0.031 0.000 1.250 116 A HN 0.670 nan 8.150 nan 0.000 0.468 117 N N -0.490 118.477 118.700 0.445 0.000 2.242 117 N HA 0.593 5.333 4.740 0.000 0.000 0.292 117 N C -1.573 174.046 175.510 0.183 0.000 1.125 117 N CA -0.524 52.727 53.050 0.336 0.000 0.783 117 N CB 2.386 41.155 38.487 0.470 0.000 1.558 117 N HN 0.547 nan 8.380 nan 0.000 0.472 118 T N 1.802 116.338 114.554 -0.030 0.000 2.809 118 T HA 0.436 4.786 4.350 0.000 0.000 0.284 118 T C -1.038 173.565 174.700 -0.161 0.000 0.992 118 T CA -0.363 61.737 62.100 0.001 0.000 0.957 118 T CB 0.253 69.154 68.868 0.054 0.000 0.942 118 T HN 0.199 nan 8.240 nan 0.000 0.439 119 F N 2.405 122.423 119.950 0.112 0.000 2.443 119 F HA 0.649 5.176 4.527 0.000 0.000 0.335 119 F C 1.129 177.067 175.800 0.230 0.000 1.104 119 F CA -0.665 57.419 58.000 0.139 0.000 1.013 119 F CB 1.898 40.904 39.000 0.010 0.000 1.136 119 F HN 0.524 nan 8.300 nan 0.000 0.470 120 T N -0.241 114.614 114.554 0.502 0.000 2.901 120 T HA 0.572 4.922 4.350 0.000 0.000 0.293 120 T C -0.380 174.537 174.700 0.362 0.000 1.084 120 T CA -1.410 60.961 62.100 0.452 0.000 1.008 120 T CB 1.525 70.520 68.868 0.211 0.000 1.170 120 T HN 0.303 nan 8.240 nan 0.000 0.509 121 R N 1.044 121.557 120.500 0.022 0.000 2.643 121 R HA 0.327 4.667 4.340 0.000 0.000 0.270 121 R C 0.626 176.861 176.300 -0.109 0.000 1.061 121 R CA -0.438 55.491 56.100 -0.285 0.000 1.107 121 R CB -0.053 30.003 30.300 -0.406 0.000 0.999 121 R HN 0.643 nan 8.270 nan 0.000 0.460 122 L N 0.000 121.146 121.223 -0.128 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 122 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502