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 1x2t_1_D DATA FIRST_RESID 1 DATA SEQUENCE DcPSDWSSYE GHcYKPFSEP KNWADAENFc TQQHAGGHLV SFQSSEEADF DATA SEQUENCE VVKLAFQTFG HSIFWMGLSN VWNQCNWQWS NAAMLRYKAW AEESYcVYFK DATA SEQUENCE STNNKWRSRA cRMMAQFVcE FQA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.330 176.300 0.049 0.000 2.045 1 D CA 0.000 54.024 54.000 0.041 0.000 0.868 1 D CB 0.000 40.825 40.800 0.042 0.000 0.688 2 c N 3.087 121.719 118.600 0.054 0.000 2.775 2 c HA 0.216 4.791 4.570 0.009 0.000 0.391 2 c C -1.503 172.645 174.090 0.097 0.000 1.295 2 c CA -0.586 55.777 56.329 0.056 0.000 2.119 2 c CB -0.588 41.984 42.510 0.104 0.000 2.705 2 c HN 0.473 nan 8.230 nan 0.000 0.710 3 P HA 0.095 nan 4.420 nan 0.000 0.271 3 P C -0.346 177.116 177.300 0.271 0.000 1.233 3 P CA 0.105 63.263 63.100 0.097 0.000 0.789 3 P CB 0.325 31.976 31.700 -0.082 0.000 0.951 4 S N 1.502 117.345 115.700 0.238 0.000 2.563 4 S HA -0.042 4.434 4.470 0.009 0.000 0.294 4 S C 0.473 175.262 174.600 0.315 0.000 1.279 4 S CA 0.694 59.029 58.200 0.224 0.000 1.069 4 S CB -0.810 62.485 63.200 0.159 0.000 0.828 4 S HN 0.582 nan 8.310 nan 0.000 0.497 5 D N 1.559 122.082 120.400 0.206 0.000 2.792 5 D HA -0.147 4.498 4.640 0.009 0.000 0.192 5 D C -0.805 175.548 176.300 0.088 0.000 1.007 5 D CA 1.499 55.560 54.000 0.102 0.000 1.020 5 D CB -1.412 39.403 40.800 0.025 0.000 1.089 5 D HN 0.613 nan 8.370 nan 0.000 0.438 6 W N 1.306 122.654 121.300 0.080 0.000 2.448 6 W HA 0.570 5.234 4.660 0.008 0.000 0.339 6 W C 0.554 177.149 176.519 0.126 0.000 1.124 6 W CA -0.175 57.240 57.345 0.117 0.000 1.262 6 W CB 1.125 30.673 29.460 0.147 0.000 1.251 6 W HN -0.329 nan 8.180 nan 0.000 0.597 7 S N 0.983 116.933 115.700 0.417 0.000 2.501 7 S HA 0.463 4.938 4.470 0.009 0.000 0.301 7 S C -0.521 174.364 174.600 0.476 0.000 1.096 7 S CA -0.777 57.666 58.200 0.404 0.000 1.063 7 S CB 1.708 65.154 63.200 0.410 0.000 1.042 7 S HN 0.341 nan 8.310 nan 0.000 0.494 8 S N 1.850 117.744 115.700 0.324 0.000 2.525 8 S HA 0.654 5.129 4.470 0.009 0.000 0.278 8 S C -1.486 173.136 174.600 0.037 0.000 1.234 8 S CA -0.353 57.965 58.200 0.197 0.000 1.058 8 S CB 0.351 63.607 63.200 0.092 0.000 0.983 8 S HN 0.644 nan 8.310 nan 0.000 0.495 9 Y N 2.656 122.870 120.300 -0.144 0.000 2.313 9 Y HA 0.245 4.800 4.550 0.008 0.000 0.320 9 Y C -0.476 175.336 175.900 -0.146 0.000 1.171 9 Y CA -0.533 57.292 58.100 -0.459 0.000 1.093 9 Y CB 0.805 38.501 38.460 -1.273 0.000 1.224 9 Y HN 0.934 nan 8.280 nan 0.000 0.421 10 E N 4.452 124.235 120.200 -0.694 0.000 2.149 10 E HA -0.275 4.080 4.350 0.009 0.000 0.191 10 E C 1.120 177.595 176.600 -0.208 0.000 1.384 10 E CA 1.180 57.280 56.400 -0.501 0.000 0.698 10 E CB -1.266 28.028 29.700 -0.676 0.000 1.086 10 E HN 1.328 nan 8.360 nan 0.000 0.338 11 G N -0.146 108.604 108.800 -0.083 0.000 2.184 11 G HA2 -0.349 3.617 3.960 0.009 0.000 0.264 11 G HA3 -0.349 3.617 3.960 0.009 0.000 0.264 11 G C 0.088 175.117 174.900 0.216 0.000 0.975 11 G CA 0.890 46.024 45.100 0.057 0.000 0.642 11 G HN 0.674 nan 8.290 nan 0.000 0.536 12 H N -1.419 117.604 119.070 -0.077 0.000 2.710 12 H HA 0.614 5.175 4.556 0.008 0.000 0.361 12 H C -0.522 174.611 175.328 -0.324 0.000 1.175 12 H CA -0.576 55.322 56.048 -0.249 0.000 1.206 12 H CB 1.981 31.574 29.762 -0.281 0.000 1.750 12 H HN 0.233 nan 8.280 nan 0.000 0.553 13 c N 2.121 120.335 118.600 -0.644 0.000 2.417 13 c HA 0.470 5.045 4.570 0.009 0.000 0.324 13 c C -1.031 172.934 174.090 -0.208 0.000 1.240 13 c CA -0.778 55.281 56.329 -0.450 0.000 1.632 13 c CB -0.569 41.289 42.510 -1.086 0.000 2.241 13 c HN 0.590 nan 8.230 nan 0.000 0.499 14 Y N 0.853 121.423 120.300 0.450 0.000 2.545 14 Y HA 0.715 5.270 4.550 0.008 0.000 0.348 14 Y C -0.025 175.992 175.900 0.194 0.000 1.002 14 Y CA -0.995 57.374 58.100 0.448 0.000 1.039 14 Y CB 1.434 40.137 38.460 0.404 0.000 1.271 14 Y HN 0.560 nan 8.280 nan 0.000 0.467 15 K N 3.573 123.990 120.400 0.028 0.000 2.589 15 K HA 0.390 4.716 4.320 0.009 0.000 0.253 15 K C -3.425 173.086 176.600 -0.148 0.000 0.974 15 K CA -1.875 54.165 56.287 -0.411 0.000 0.835 15 K CB 2.367 33.988 32.500 -1.465 0.000 1.272 15 K HN 0.296 nan 8.250 nan 0.000 0.444 16 P HA 0.302 nan 4.420 nan 0.000 0.284 16 P C -1.102 176.182 177.300 -0.027 0.000 1.253 16 P CA -0.344 62.834 63.100 0.130 0.000 0.800 16 P CB 0.612 32.431 31.700 0.200 0.000 0.961 17 F N 0.187 120.005 119.950 -0.220 0.000 2.561 17 F HA 0.263 4.795 4.527 0.009 0.000 0.321 17 F C 1.698 176.987 175.800 -0.851 0.000 1.065 17 F CA -0.313 57.380 58.000 -0.512 0.000 0.934 17 F CB 1.832 40.242 39.000 -0.984 0.000 1.215 17 F HN 0.275 nan 8.300 nan 0.000 0.471 18 S N -1.118 114.192 115.700 -0.650 0.000 2.503 18 S HA 0.106 4.581 4.470 0.009 0.000 0.215 18 S C 0.031 174.343 174.600 -0.480 0.000 1.003 18 S CA -0.234 57.453 58.200 -0.855 0.000 0.910 18 S CB -0.562 62.173 63.200 -0.776 0.000 0.790 18 S HN 0.564 nan 8.310 nan 0.000 0.514 19 E N 3.607 123.618 120.200 -0.315 0.000 2.265 19 E HA 0.344 4.699 4.350 0.009 0.000 0.272 19 E C -2.729 173.798 176.600 -0.121 0.000 1.067 19 E CA -1.708 54.582 56.400 -0.183 0.000 0.900 19 E CB -0.097 29.530 29.700 -0.123 0.000 1.017 19 E HN 0.305 nan 8.360 nan 0.000 0.431 20 P HA 0.122 nan 4.420 nan 0.000 0.276 20 P C -0.844 176.459 177.300 0.004 0.000 1.230 20 P CA -0.146 62.907 63.100 -0.079 0.000 0.776 20 P CB 0.768 32.386 31.700 -0.136 0.000 0.888 21 K N 1.652 122.104 120.400 0.086 0.000 2.533 21 K HA 0.359 4.684 4.320 0.009 0.000 0.272 21 K C -0.347 176.374 176.600 0.201 0.000 0.985 21 K CA -1.032 55.286 56.287 0.051 0.000 0.876 21 K CB 1.378 33.816 32.500 -0.103 0.000 1.452 21 K HN 0.360 nan 8.250 nan 0.000 0.439 22 N N -0.593 118.167 118.700 0.101 0.000 2.347 22 N HA 0.007 4.752 4.740 0.009 0.000 0.253 22 N C 0.570 176.004 175.510 -0.127 0.000 1.274 22 N CA -0.394 52.750 53.050 0.157 0.000 0.941 22 N CB 0.236 38.749 38.487 0.045 0.000 1.200 22 N HN 0.741 nan 8.380 nan 0.000 0.514 23 W N 0.251 121.123 121.300 -0.714 0.000 2.333 23 W HA -0.124 4.542 4.660 0.010 0.000 0.316 23 W C 2.265 178.413 176.519 -0.617 0.000 1.215 23 W CA 2.938 59.558 57.345 -1.207 0.000 1.278 23 W CB -0.673 27.992 29.460 -1.326 0.000 1.154 23 W HN 0.697 nan 8.180 nan 0.000 0.486 24 A N 0.082 122.858 122.820 -0.074 0.000 1.908 24 A HA -0.261 4.064 4.320 0.009 0.000 0.218 24 A C 1.682 179.100 177.584 -0.277 0.000 1.181 24 A CA 2.283 54.271 52.037 -0.082 0.000 0.627 24 A CB -1.091 17.922 19.000 0.021 0.000 0.818 24 A HN 0.342 nan 8.150 nan 0.000 0.445 25 D N -0.148 120.101 120.400 -0.251 0.000 2.178 25 D HA 0.021 4.666 4.640 0.009 0.000 0.202 25 D C 2.205 178.269 176.300 -0.392 0.000 0.974 25 D CA 1.342 55.199 54.000 -0.238 0.000 0.841 25 D CB -0.405 40.300 40.800 -0.157 0.000 0.953 25 D HN 0.436 nan 8.370 nan 0.000 0.478 26 A N 0.984 123.432 122.820 -0.619 0.000 1.873 26 A HA -0.198 4.127 4.320 0.009 0.000 0.215 26 A C 2.158 179.238 177.584 -0.841 0.000 1.186 26 A CA 1.864 53.279 52.037 -1.038 0.000 0.616 26 A CB -0.533 17.833 19.000 -1.057 0.000 0.823 26 A HN 0.162 nan 8.150 nan 0.000 0.442 27 E N 0.756 120.435 120.200 -0.870 0.000 2.058 27 E HA -0.238 4.117 4.350 0.009 0.000 0.194 27 E C 1.814 178.193 176.600 -0.367 0.000 0.997 27 E CA 1.920 57.905 56.400 -0.692 0.000 0.801 27 E CB -0.470 28.614 29.700 -1.026 0.000 0.746 27 E HN 0.599 nan 8.360 nan 0.000 0.450 28 N N -0.742 117.772 118.700 -0.310 0.000 2.084 28 N HA -0.188 4.557 4.740 0.009 0.000 0.190 28 N C 1.663 177.083 175.510 -0.150 0.000 1.030 28 N CA 1.543 54.484 53.050 -0.182 0.000 0.849 28 N CB -0.583 37.822 38.487 -0.136 0.000 1.012 28 N HN 0.301 nan 8.380 nan 0.000 0.423 29 F N 0.685 120.442 119.950 -0.322 0.000 2.126 29 F HA -0.208 4.324 4.527 0.008 0.000 0.299 29 F C 2.267 177.928 175.800 -0.232 0.000 1.096 29 F CA 1.361 59.195 58.000 -0.277 0.000 1.255 29 F CB -0.687 38.092 39.000 -0.369 0.000 0.997 29 F HN 0.141 nan 8.300 nan 0.000 0.479 30 c N 0.392 118.938 118.600 -0.090 0.000 2.425 30 c HA -0.187 4.388 4.570 0.009 0.000 0.277 30 c C 2.930 176.939 174.090 -0.135 0.000 1.280 30 c CA 1.791 58.091 56.329 -0.049 0.000 1.744 30 c CB -1.667 40.862 42.510 0.030 0.000 1.989 30 c HN 0.724 nan 8.230 nan 0.000 0.491 31 T N -0.978 113.448 114.554 -0.213 0.000 2.962 31 T HA -0.184 4.171 4.350 0.009 0.000 0.270 31 T C 1.389 175.952 174.700 -0.228 0.000 1.088 31 T CA 1.366 63.310 62.100 -0.260 0.000 1.127 31 T CB -0.411 68.313 68.868 -0.240 0.000 0.883 31 T HN 0.703 nan 8.240 nan 0.000 0.493 32 Q N -0.168 119.479 119.800 -0.255 0.000 2.408 32 Q HA 0.153 4.498 4.340 0.009 0.000 0.205 32 Q C 2.122 177.964 176.000 -0.263 0.000 0.919 32 Q CA 0.181 55.827 55.803 -0.261 0.000 0.932 32 Q CB 0.166 28.734 28.738 -0.282 0.000 1.058 32 Q HN 0.434 nan 8.270 nan 0.000 0.517 33 Q N -0.355 119.305 119.800 -0.234 0.000 2.331 33 Q HA 0.047 4.392 4.340 0.009 0.000 0.203 33 Q C 0.346 176.340 176.000 -0.009 0.000 0.944 33 Q CA 0.973 56.750 55.803 -0.045 0.000 0.892 33 Q CB 0.474 29.354 28.738 0.238 0.000 0.983 33 Q HN 0.304 nan 8.270 nan 0.000 0.482 34 H N -2.070 116.828 119.070 -0.287 0.000 3.020 34 H HA 0.342 4.903 4.556 0.008 0.000 0.303 34 H C -1.481 173.554 175.328 -0.488 0.000 1.332 34 H CA -0.263 55.462 56.048 -0.538 0.000 1.282 34 H CB 0.983 30.067 29.762 -1.130 0.000 1.928 34 H HN -0.008 nan 8.280 nan 0.000 0.519 35 A N 0.766 123.258 122.820 -0.546 0.000 2.546 35 A HA 0.419 4.744 4.320 0.009 0.000 0.243 35 A C 1.472 178.993 177.584 -0.105 0.000 1.063 35 A CA 1.212 53.082 52.037 -0.278 0.000 0.757 35 A CB -0.773 18.049 19.000 -0.297 0.000 0.991 35 A HN 1.686 nan 8.150 nan 0.000 0.503 36 G N 1.640 110.375 108.800 -0.109 0.000 2.148 36 G HA2 0.006 3.971 3.960 0.009 0.000 0.254 36 G HA3 0.006 3.971 3.960 0.009 0.000 0.254 36 G C 0.801 175.671 174.900 -0.051 0.000 0.981 36 G CA 0.566 45.651 45.100 -0.026 0.000 0.670 36 G HN 1.968 nan 8.290 nan 0.000 0.528 37 G N -0.470 108.223 108.800 -0.178 0.000 2.406 37 G HA2 0.554 4.519 3.960 0.009 0.000 0.251 37 G HA3 0.554 4.519 3.960 0.009 0.000 0.251 37 G C -0.287 174.379 174.900 -0.390 0.000 1.271 37 G CA 0.024 45.076 45.100 -0.080 0.000 0.859 37 G HN 0.507 nan 8.290 nan 0.000 0.540 38 H N 0.328 119.484 119.070 0.143 0.000 2.981 38 H HA 0.232 4.794 4.556 0.010 0.000 0.327 38 H C -0.323 175.066 175.328 0.102 0.000 1.342 38 H CA -0.688 55.401 56.048 0.068 0.000 1.123 38 H CB 1.338 31.142 29.762 0.069 0.000 1.851 38 H HN 0.311 nan 8.280 nan 0.000 0.531 39 L N 1.167 122.478 121.223 0.147 0.000 2.483 39 L HA 0.009 4.355 4.340 0.009 0.000 0.275 39 L C 0.931 177.932 176.870 0.220 0.000 1.220 39 L CA -0.108 54.805 54.840 0.122 0.000 0.833 39 L CB 0.487 42.500 42.059 -0.076 0.000 1.102 39 L HN 0.227 nan 8.230 nan 0.000 0.490 40 V N 3.048 123.129 119.914 0.279 0.000 2.694 40 V HA 0.048 4.173 4.120 0.009 0.000 0.306 40 V C 0.367 176.507 176.094 0.078 0.000 1.054 40 V CA 0.032 62.507 62.300 0.292 0.000 1.161 40 V CB 1.270 33.353 31.823 0.432 0.000 0.916 40 V HN 0.879 nan 8.190 nan 0.000 0.490 41 S N 7.151 122.953 115.700 0.170 0.000 2.473 41 S HA 0.661 5.136 4.470 0.009 0.000 0.307 41 S C -0.979 173.801 174.600 0.300 0.000 1.094 41 S CA -0.661 57.590 58.200 0.085 0.000 1.070 41 S CB 1.426 64.718 63.200 0.152 0.000 1.019 41 S HN 0.466 nan 8.310 nan 0.000 0.480 42 F N 2.139 122.191 119.950 0.171 0.000 2.303 42 F HA 0.436 4.968 4.527 0.008 0.000 0.368 42 F C 1.168 177.129 175.800 0.269 0.000 1.105 42 F CA -1.207 56.925 58.000 0.220 0.000 1.153 42 F CB 0.950 40.106 39.000 0.259 0.000 1.362 42 F HN 0.622 nan 8.300 nan 0.000 0.511 43 Q N 0.914 120.950 119.800 0.394 0.000 2.425 43 Q HA 0.089 4.434 4.340 0.009 0.000 0.204 43 Q C 0.276 176.406 176.000 0.217 0.000 0.933 43 Q CA 0.177 56.146 55.803 0.276 0.000 0.939 43 Q CB 0.426 29.288 28.738 0.206 0.000 1.044 43 Q HN 0.565 nan 8.270 nan 0.000 0.513 44 S N -2.614 113.211 115.700 0.208 0.000 2.570 44 S HA 0.335 4.810 4.470 0.009 0.000 0.270 44 S C 0.598 175.232 174.600 0.058 0.000 1.149 44 S CA -0.250 58.022 58.200 0.119 0.000 0.837 44 S CB 1.157 64.413 63.200 0.094 0.000 1.124 44 S HN 0.063 nan 8.310 nan 0.000 0.465 45 S N 0.728 116.435 115.700 0.012 0.000 2.402 45 S HA -0.113 4.362 4.470 0.009 0.000 0.229 45 S C 1.176 175.708 174.600 -0.114 0.000 1.021 45 S CA 1.342 59.508 58.200 -0.058 0.000 0.974 45 S CB -0.750 62.419 63.200 -0.050 0.000 0.800 45 S HN 0.747 nan 8.310 nan 0.000 0.484 46 E N 1.638 121.808 120.200 -0.049 0.000 2.106 46 E HA -0.058 4.297 4.350 0.009 0.000 0.192 46 E C 2.033 178.539 176.600 -0.156 0.000 0.984 46 E CA 1.269 57.647 56.400 -0.038 0.000 0.806 46 E CB -0.304 29.449 29.700 0.088 0.000 0.750 46 E HN 0.834 nan 8.360 nan 0.000 0.458 47 E N 0.479 120.607 120.200 -0.119 0.000 2.072 47 E HA -0.191 4.165 4.350 0.009 0.000 0.191 47 E C 1.997 178.262 176.600 -0.559 0.000 0.985 47 E CA 1.028 57.247 56.400 -0.301 0.000 0.801 47 E CB -0.115 29.627 29.700 0.069 0.000 0.750 47 E HN 0.234 nan 8.360 nan 0.000 0.452 48 A N 1.519 123.919 122.820 -0.700 0.000 1.883 48 A HA -0.244 4.081 4.320 0.009 0.000 0.217 48 A C 1.855 178.928 177.584 -0.852 0.000 1.186 48 A CA 1.983 53.199 52.037 -1.368 0.000 0.624 48 A CB -0.665 17.701 19.000 -1.057 0.000 0.822 48 A HN 0.329 nan 8.150 nan 0.000 0.444 49 D N -1.024 119.069 120.400 -0.512 0.000 2.104 49 D HA -0.166 4.479 4.640 0.009 0.000 0.194 49 D C 1.652 177.713 176.300 -0.398 0.000 0.994 49 D CA 1.527 55.304 54.000 -0.372 0.000 0.830 49 D CB -0.564 40.098 40.800 -0.229 0.000 0.959 49 D HN 0.482 nan 8.370 nan 0.000 0.452 50 F N 1.692 121.277 119.950 -0.609 0.000 2.095 50 F HA -0.244 4.288 4.527 0.008 0.000 0.298 50 F C 2.228 177.697 175.800 -0.551 0.000 1.104 50 F CA 1.219 58.831 58.000 -0.646 0.000 1.232 50 F CB -0.370 37.923 39.000 -1.178 0.000 0.987 50 F HN -0.206 nan 8.300 nan 0.000 0.475 51 V N -0.314 119.217 119.914 -0.640 0.000 2.358 51 V HA -0.278 3.847 4.120 0.009 0.000 0.246 51 V C 2.412 178.209 176.094 -0.495 0.000 1.047 51 V CA 1.607 63.587 62.300 -0.534 0.000 1.035 51 V CB -0.812 30.896 31.823 -0.193 0.000 0.658 51 V HN 0.305 nan 8.190 nan 0.000 0.452 52 V N -0.058 119.500 119.914 -0.595 0.000 2.343 52 V HA -0.273 3.852 4.120 0.009 0.000 0.247 52 V C 2.434 178.382 176.094 -0.245 0.000 1.051 52 V CA 2.039 64.071 62.300 -0.448 0.000 1.036 52 V CB -0.730 30.828 31.823 -0.442 0.000 0.654 52 V HN 0.553 nan 8.190 nan 0.000 0.451 53 K N -0.313 119.897 120.400 -0.318 0.000 2.097 53 K HA -0.151 4.174 4.320 0.009 0.000 0.205 53 K C 2.101 178.551 176.600 -0.250 0.000 1.050 53 K CA 1.295 57.445 56.287 -0.227 0.000 0.938 53 K CB -0.360 31.987 32.500 -0.255 0.000 0.718 53 K HN 0.300 nan 8.250 nan 0.000 0.442 54 L N 1.195 122.142 121.223 -0.459 0.000 2.056 54 L HA -0.097 4.249 4.340 0.009 0.000 0.207 54 L C 2.216 178.912 176.870 -0.289 0.000 1.078 54 L CA 1.687 56.255 54.840 -0.452 0.000 0.749 54 L CB -0.591 41.069 42.059 -0.665 0.000 0.901 54 L HN 0.103 nan 8.230 nan 0.000 0.433 55 A N -0.960 121.706 122.820 -0.256 0.000 1.873 55 A HA -0.231 4.094 4.320 0.009 0.000 0.215 55 A C 2.257 179.781 177.584 -0.100 0.000 1.186 55 A CA 1.782 53.648 52.037 -0.285 0.000 0.616 55 A CB -1.168 17.441 19.000 -0.651 0.000 0.823 55 A HN 0.522 nan 8.150 nan 0.000 0.442 56 F N 0.587 120.437 119.950 -0.168 0.000 2.102 56 F HA -0.191 4.341 4.527 0.008 0.000 0.298 56 F C 2.459 178.174 175.800 -0.142 0.000 1.105 56 F CA 2.278 60.210 58.000 -0.113 0.000 1.239 56 F CB -0.453 38.467 39.000 -0.133 0.000 0.991 56 F HN 0.328 nan 8.300 nan 0.000 0.474 57 Q N -0.077 119.643 119.800 -0.133 0.000 2.234 57 Q HA -0.145 4.200 4.340 0.009 0.000 0.206 57 Q C 1.779 177.584 176.000 -0.324 0.000 0.980 57 Q CA 2.505 58.173 55.803 -0.225 0.000 0.869 57 Q CB -0.595 28.053 28.738 -0.149 0.000 0.912 57 Q HN 0.430 nan 8.270 nan 0.000 0.436 58 T N -1.087 113.249 114.554 -0.363 0.000 2.901 58 T HA 0.080 4.435 4.350 0.009 0.000 0.252 58 T C 0.436 174.713 174.700 -0.705 0.000 1.035 58 T CA 1.011 62.768 62.100 -0.571 0.000 1.142 58 T CB -0.083 68.356 68.868 -0.714 0.000 0.869 58 T HN 0.240 nan 8.240 nan 0.000 0.442 59 F N 0.632 120.501 119.950 -0.135 0.000 2.706 59 F HA 0.491 5.023 4.527 0.008 0.000 0.313 59 F C 1.663 177.376 175.800 -0.145 0.000 1.096 59 F CA -0.176 57.780 58.000 -0.074 0.000 1.219 59 F CB -0.020 39.043 39.000 0.104 0.000 1.051 59 F HN 0.362 nan 8.300 nan 0.000 0.568 60 G N 0.207 108.848 108.800 -0.265 0.000 2.539 60 G HA2 -0.247 3.718 3.960 0.009 0.000 0.256 60 G HA3 -0.247 3.718 3.960 0.009 0.000 0.256 60 G C -0.442 174.386 174.900 -0.119 0.000 1.233 60 G CA -0.532 44.205 45.100 -0.605 0.000 0.936 60 G HN 0.275 nan 8.290 nan 0.000 0.571 61 H N 1.070 120.237 119.070 0.162 0.000 2.955 61 H HA 0.583 5.144 4.556 0.008 0.000 0.290 61 H C 0.659 176.108 175.328 0.202 0.000 1.047 61 H CA 1.206 57.436 56.048 0.304 0.000 1.484 61 H CB 0.882 30.788 29.762 0.240 0.000 1.501 61 H HN 0.767 nan 8.280 nan 0.000 0.521 62 S N 2.577 118.500 115.700 0.373 0.000 2.669 62 S HA 0.460 4.935 4.470 0.009 0.000 0.266 62 S C -1.269 173.380 174.600 0.082 0.000 1.149 62 S CA -0.857 57.404 58.200 0.101 0.000 0.842 62 S CB 0.868 63.981 63.200 -0.145 0.000 1.160 62 S HN 0.581 nan 8.310 nan 0.000 0.487 63 I N -0.224 120.149 120.570 -0.327 0.000 2.530 63 I HA 0.817 4.992 4.170 0.009 0.000 0.297 63 I C -1.703 173.963 176.117 -0.751 0.000 1.011 63 I CA -0.724 60.412 61.300 -0.272 0.000 1.107 63 I CB 1.535 39.314 38.000 -0.369 0.000 1.285 63 I HN 0.402 nan 8.210 nan 0.000 0.436 64 F N 3.536 123.176 119.950 -0.517 0.000 2.547 64 F HA 0.463 4.995 4.527 0.008 0.000 0.316 64 F C -0.487 175.149 175.800 -0.273 0.000 1.121 64 F CA -0.592 57.084 58.000 -0.540 0.000 0.911 64 F CB 1.272 39.791 39.000 -0.802 0.000 1.179 64 F HN 0.542 nan 8.300 nan 0.000 0.443 65 W N 3.852 125.229 121.300 0.128 0.000 2.170 65 W HA 0.462 5.127 4.660 0.009 0.000 0.342 65 W C 0.006 176.639 176.519 0.189 0.000 1.294 65 W CA -0.440 57.018 57.345 0.187 0.000 1.246 65 W CB 0.540 30.054 29.460 0.090 0.000 1.156 65 W HN 0.319 nan 8.180 nan 0.000 0.572 66 M N 1.572 121.469 119.600 0.494 0.000 2.724 66 M HA 0.346 4.831 4.480 0.009 0.000 0.310 66 M C 1.050 177.512 176.300 0.271 0.000 1.217 66 M CA -0.631 54.777 55.300 0.180 0.000 0.894 66 M CB 1.707 34.215 32.600 -0.154 0.000 1.719 66 M HN 0.577 nan 8.290 nan 0.000 0.479 67 G N 1.720 110.602 108.800 0.135 0.000 3.352 67 G HA2 0.315 4.280 3.960 0.009 0.000 0.236 67 G HA3 0.315 4.280 3.960 0.009 0.000 0.236 67 G C -0.320 174.742 174.900 0.270 0.000 1.324 67 G CA 0.175 45.438 45.100 0.272 0.000 1.404 67 G HN 0.439 nan 8.290 nan 0.000 0.542 68 L N 1.518 122.837 121.223 0.161 0.000 2.349 68 L HA 0.475 4.820 4.340 0.009 0.000 0.278 68 L C -0.066 176.499 176.870 -0.508 0.000 0.996 68 L CA -0.596 54.162 54.840 -0.138 0.000 0.825 68 L CB 2.136 44.079 42.059 -0.194 0.000 1.243 68 L HN 0.239 nan 8.230 nan 0.000 0.412 69 S N 0.988 116.231 115.700 -0.761 0.000 2.638 69 S HA 0.504 4.979 4.470 0.009 0.000 0.302 69 S C -0.091 174.123 174.600 -0.643 0.000 1.096 69 S CA -0.842 56.678 58.200 -1.134 0.000 0.953 69 S CB 1.705 63.751 63.200 -1.924 0.000 1.107 69 S HN 0.638 nan 8.310 nan 0.000 0.503 70 N N 0.168 118.529 118.700 -0.566 0.000 2.699 70 N HA -0.145 4.600 4.740 0.009 0.000 0.256 70 N C 0.960 176.283 175.510 -0.311 0.000 0.993 70 N CA 0.851 53.689 53.050 -0.353 0.000 0.759 70 N CB -1.848 36.471 38.487 -0.281 0.000 0.906 70 N HN 0.983 nan 8.380 nan 0.000 0.541 71 V N -4.161 115.476 119.914 -0.461 0.000 2.568 71 V HA -0.110 4.016 4.120 0.009 0.000 0.253 71 V C 1.241 177.071 176.094 -0.441 0.000 1.072 71 V CA 1.465 63.431 62.300 -0.557 0.000 1.084 71 V CB -0.323 30.971 31.823 -0.882 0.000 0.676 71 V HN 0.501 nan 8.190 nan 0.000 0.469 72 W N -0.041 121.313 121.300 0.089 0.000 2.714 72 W HA 0.426 5.089 4.660 0.006 0.000 0.353 72 W C 1.501 178.161 176.519 0.235 0.000 0.999 72 W CA -0.581 56.865 57.345 0.169 0.000 1.629 72 W CB -0.991 28.657 29.460 0.313 0.000 1.106 72 W HN 0.344 nan 8.180 nan 0.000 0.545 73 N N 1.176 119.990 118.700 0.189 0.000 2.223 73 N HA -0.181 4.564 4.740 0.009 0.000 0.185 73 N C 1.397 176.962 175.510 0.092 0.000 1.016 73 N CA 1.417 54.500 53.050 0.056 0.000 0.863 73 N CB -0.145 38.298 38.487 -0.074 0.000 0.983 73 N HN -0.024 nan 8.380 nan 0.000 0.429 74 Q N -0.541 119.319 119.800 0.099 0.000 2.280 74 Q HA 0.252 4.597 4.340 0.009 0.000 0.201 74 Q C -0.432 175.630 176.000 0.103 0.000 0.890 74 Q CA -0.132 55.718 55.803 0.079 0.000 0.947 74 Q CB 0.172 28.928 28.738 0.030 0.000 1.081 74 Q HN 0.294 nan 8.270 nan 0.000 0.502 75 C N 1.330 120.721 119.300 0.152 0.000 2.700 75 C HA 0.122 4.587 4.460 0.009 0.000 0.397 75 C C 1.086 176.068 174.990 -0.012 0.000 1.301 75 C CA -0.828 58.187 59.018 -0.005 0.000 2.219 75 C CB -0.121 27.487 27.740 -0.221 0.000 2.699 75 C HN 0.421 nan 8.230 nan 0.000 0.669 76 N N 0.884 119.521 118.700 -0.106 0.000 2.739 76 N HA 0.145 4.890 4.740 0.009 0.000 0.266 76 N C -1.167 174.304 175.510 -0.065 0.000 1.168 76 N CA -0.237 52.794 53.050 -0.031 0.000 1.055 76 N CB -0.128 38.339 38.487 -0.033 0.000 1.393 76 N HN 0.564 nan 8.380 nan 0.000 0.514 77 W N 2.502 123.816 121.300 0.024 0.000 2.356 77 W HA 0.355 5.020 4.660 0.008 0.000 0.311 77 W C 0.279 176.775 176.519 -0.038 0.000 1.328 77 W CA -0.417 56.935 57.345 0.013 0.000 1.251 77 W CB 0.756 30.295 29.460 0.132 0.000 1.280 77 W HN 0.164 nan 8.180 nan 0.000 0.524 78 Q N 2.022 121.884 119.800 0.104 0.000 2.416 78 Q HA 0.244 4.590 4.340 0.009 0.000 0.281 78 Q C -1.265 174.722 176.000 -0.022 0.000 1.067 78 Q CA -1.163 54.667 55.803 0.045 0.000 0.809 78 Q CB 1.554 30.344 28.738 0.086 0.000 1.418 78 Q HN 0.525 nan 8.270 nan 0.000 0.411 79 W N 1.139 122.505 121.300 0.109 0.000 2.272 79 W HA 0.132 4.797 4.660 0.008 0.000 0.318 79 W C 1.642 178.192 176.519 0.051 0.000 1.255 79 W CA 0.002 57.390 57.345 0.072 0.000 1.200 79 W CB 0.878 30.372 29.460 0.056 0.000 1.170 79 W HN 0.735 nan 8.180 nan 0.000 0.549 80 S N 0.575 116.451 115.700 0.293 0.000 2.469 80 S HA -0.256 4.220 4.470 0.009 0.000 0.238 80 S C 1.195 175.882 174.600 0.145 0.000 0.998 80 S CA 1.362 59.663 58.200 0.168 0.000 0.957 80 S CB -0.356 62.920 63.200 0.126 0.000 0.764 80 S HN 0.661 nan 8.310 nan 0.000 0.514 81 N N 1.247 120.051 118.700 0.173 0.000 2.268 81 N HA 0.291 5.036 4.740 0.009 0.000 0.204 81 N C 0.861 176.428 175.510 0.094 0.000 1.124 81 N CA 0.520 53.627 53.050 0.096 0.000 0.838 81 N CB 0.095 38.606 38.487 0.040 0.000 0.994 81 N HN 0.638 nan 8.380 nan 0.000 0.489 82 A N -1.446 121.460 122.820 0.143 0.000 3.396 82 A HA -0.162 4.163 4.320 0.009 0.000 0.267 82 A C 0.823 178.489 177.584 0.137 0.000 1.139 82 A CA 0.777 52.891 52.037 0.128 0.000 1.115 82 A CB -2.319 16.728 19.000 0.079 0.000 1.133 82 A HN 1.014 nan 8.150 nan 0.000 0.920 83 A N -0.236 122.669 122.820 0.142 0.000 2.477 83 A HA 0.536 4.861 4.320 0.009 0.000 0.246 83 A C 0.527 178.255 177.584 0.240 0.000 1.078 83 A CA 0.752 52.844 52.037 0.091 0.000 0.770 83 A CB 0.020 18.953 19.000 -0.112 0.000 1.011 83 A HN 1.598 nan 8.150 nan 0.000 0.494 84 M N 2.333 122.039 119.600 0.178 0.000 2.245 84 M HA 0.236 4.721 4.480 0.009 0.000 0.344 84 M C -0.454 176.041 176.300 0.324 0.000 1.170 84 M CA -0.348 55.082 55.300 0.217 0.000 1.135 84 M CB 0.276 32.960 32.600 0.139 0.000 1.574 84 M HN 0.649 nan 8.290 nan 0.000 0.452 85 L N 6.062 127.487 121.223 0.335 0.000 2.325 85 L HA 0.248 4.594 4.340 0.009 0.000 0.284 85 L C 0.010 177.045 176.870 0.275 0.000 1.089 85 L CA 0.892 55.956 54.840 0.374 0.000 0.836 85 L CB 0.127 42.344 42.059 0.264 0.000 1.184 85 L HN 0.901 nan 8.230 nan 0.000 0.444 86 R N 3.004 123.682 120.500 0.297 0.000 4.142 86 R HA 0.132 4.477 4.340 0.009 0.000 0.135 86 R C -0.628 175.815 176.300 0.238 0.000 0.823 86 R CA -0.518 55.714 56.100 0.219 0.000 0.963 86 R CB -0.166 30.243 30.300 0.181 0.000 1.474 86 R HN 0.458 nan 8.270 nan 0.000 0.460 87 Y N 3.799 124.194 120.300 0.157 0.000 2.526 87 Y HA 0.154 4.709 4.550 0.008 0.000 0.330 87 Y C -0.763 175.243 175.900 0.176 0.000 1.156 87 Y CA 0.240 58.419 58.100 0.132 0.000 1.419 87 Y CB 0.441 38.954 38.460 0.088 0.000 1.250 87 Y HN -0.104 nan 8.280 nan 0.000 0.540 88 K N 4.718 124.837 120.400 -0.468 0.000 2.427 88 K HA 0.772 5.097 4.320 0.009 0.000 0.252 88 K C -1.009 175.299 176.600 -0.486 0.000 0.931 88 K CA -0.711 55.408 56.287 -0.280 0.000 0.793 88 K CB 1.938 34.503 32.500 0.108 0.000 1.211 88 K HN 0.593 nan 8.250 nan 0.000 0.426 89 A N 2.624 125.228 122.820 -0.360 0.000 2.843 89 A HA 0.171 4.496 4.320 0.009 0.000 0.248 89 A C -0.974 176.538 177.584 -0.120 0.000 0.904 89 A CA -0.636 51.261 52.037 -0.233 0.000 1.091 89 A CB 0.241 19.126 19.000 -0.192 0.000 1.208 89 A HN 0.673 nan 8.150 nan 0.000 0.476 90 W N 0.149 121.352 121.300 -0.162 0.000 2.223 90 W HA 0.231 4.896 4.660 0.008 0.000 0.334 90 W C 1.173 177.652 176.519 -0.067 0.000 1.334 90 W CA 0.675 57.939 57.345 -0.134 0.000 1.246 90 W CB 0.801 30.152 29.460 -0.181 0.000 1.184 90 W HN 0.552 nan 8.180 nan 0.000 0.563 91 A N 3.007 125.932 122.820 0.174 0.000 1.930 91 A HA -0.103 4.223 4.320 0.009 0.000 0.217 91 A C 0.648 178.311 177.584 0.132 0.000 1.175 91 A CA 1.275 53.388 52.037 0.126 0.000 0.627 91 A CB -0.036 19.035 19.000 0.117 0.000 0.815 91 A HN 0.519 nan 8.150 nan 0.000 0.443 92 E N -0.977 119.339 120.200 0.194 0.000 2.238 92 E HA 0.215 4.570 4.350 0.009 0.000 0.267 92 E C 0.122 176.755 176.600 0.056 0.000 0.887 92 E CA -0.542 55.908 56.400 0.083 0.000 0.769 92 E CB 1.564 31.263 29.700 -0.000 0.000 1.187 92 E HN 0.354 nan 8.360 nan 0.000 0.416 93 E N 1.292 121.462 120.200 -0.050 0.000 2.216 93 E HA -0.047 4.308 4.350 0.009 0.000 0.192 93 E C -0.236 176.272 176.600 -0.154 0.000 0.988 93 E CA 0.496 56.825 56.400 -0.120 0.000 0.834 93 E CB 0.474 30.109 29.700 -0.108 0.000 0.772 93 E HN 0.451 nan 8.360 nan 0.000 0.479 94 S N -1.406 114.213 115.700 -0.135 0.000 2.565 94 S HA 0.462 4.938 4.470 0.009 0.000 0.274 94 S C -1.261 173.224 174.600 -0.192 0.000 1.144 94 S CA -0.959 57.171 58.200 -0.116 0.000 0.849 94 S CB 0.609 63.695 63.200 -0.191 0.000 1.103 94 S HN 0.070 nan 8.310 nan 0.000 0.455 95 Y N -0.241 119.973 120.300 -0.143 0.000 2.468 95 Y HA 0.745 5.300 4.550 0.008 0.000 0.342 95 Y C 0.306 175.996 175.900 -0.350 0.000 1.021 95 Y CA -0.557 57.448 58.100 -0.158 0.000 1.079 95 Y CB 1.945 40.311 38.460 -0.157 0.000 1.226 95 Y HN 1.034 nan 8.280 nan 0.000 0.460 96 c N 1.581 120.132 118.600 -0.083 0.000 2.848 96 c HA 0.764 5.340 4.570 0.009 0.000 0.317 96 c C -0.480 173.718 174.090 0.180 0.000 1.260 96 c CA -0.979 55.200 56.329 -0.249 0.000 1.656 96 c CB 1.721 43.831 42.510 -0.668 0.000 2.174 96 c HN 0.544 nan 8.230 nan 0.000 0.479 97 V N 2.174 122.169 119.914 0.134 0.000 2.539 97 V HA 0.575 4.701 4.120 0.009 0.000 0.292 97 V C -0.605 175.794 176.094 0.509 0.000 1.045 97 V CA -0.225 62.222 62.300 0.246 0.000 0.945 97 V CB 0.920 32.717 31.823 -0.043 0.000 0.993 97 V HN 0.904 nan 8.190 nan 0.000 0.464 98 Y N 3.451 123.916 120.300 0.275 0.000 2.655 98 Y HA 0.871 5.426 4.550 0.008 0.000 0.336 98 Y C -1.253 174.791 175.900 0.240 0.000 1.154 98 Y CA -2.287 55.935 58.100 0.203 0.000 1.055 98 Y CB 1.719 40.150 38.460 -0.048 0.000 1.295 98 Y HN 0.562 nan 8.280 nan 0.000 0.465 99 F N -0.388 119.671 119.950 0.182 0.000 2.576 99 F HA 0.773 5.305 4.527 0.008 0.000 0.313 99 F C -1.291 174.721 175.800 0.354 0.000 1.078 99 F CA -1.717 56.365 58.000 0.136 0.000 0.921 99 F CB 1.950 41.119 39.000 0.282 0.000 1.232 99 F HN 0.470 nan 8.300 nan 0.000 0.459 100 K N 1.310 121.992 120.400 0.471 0.000 2.172 100 K HA 0.262 4.587 4.320 0.009 0.000 0.276 100 K C 0.781 177.737 176.600 0.592 0.000 1.013 100 K CA -0.010 56.551 56.287 0.456 0.000 0.913 100 K CB 1.642 34.347 32.500 0.342 0.000 1.055 100 K HN 0.879 nan 8.250 nan 0.000 0.461 101 S N 0.123 116.172 115.700 0.582 0.000 2.584 101 S HA -0.136 4.340 4.470 0.009 0.000 0.240 101 S C 1.538 176.284 174.600 0.243 0.000 0.975 101 S CA 1.398 59.908 58.200 0.517 0.000 0.949 101 S CB -0.651 62.888 63.200 0.564 0.000 0.761 101 S HN 0.780 nan 8.310 nan 0.000 0.536 102 T N -0.689 113.990 114.554 0.209 0.000 3.014 102 T HA 0.157 4.512 4.350 0.009 0.000 0.263 102 T C 0.460 175.138 174.700 -0.037 0.000 1.078 102 T CA 0.507 62.611 62.100 0.007 0.000 1.135 102 T CB -0.672 68.273 68.868 0.128 0.000 0.895 102 T HN 0.773 nan 8.240 nan 0.000 0.480 103 N N 0.777 119.511 118.700 0.057 0.000 3.020 103 N HA 0.283 5.028 4.740 0.009 0.000 0.248 103 N C -0.704 174.832 175.510 0.044 0.000 1.480 103 N CA -0.749 52.307 53.050 0.010 0.000 0.874 103 N CB 0.242 38.740 38.487 0.019 0.000 1.433 103 N HN 0.018 nan 8.380 nan 0.000 0.530 104 N N -0.738 117.952 118.700 -0.016 0.000 2.313 104 N HA 0.063 4.808 4.740 0.009 0.000 0.207 104 N C -0.729 174.901 175.510 0.200 0.000 1.141 104 N CA -0.061 52.986 53.050 -0.005 0.000 0.830 104 N CB 0.128 38.523 38.487 -0.154 0.000 1.008 104 N HN 0.346 nan 8.380 nan 0.000 0.481 105 K N 0.522 121.042 120.400 0.201 0.000 2.237 105 K HA 0.091 4.416 4.320 0.009 0.000 0.270 105 K C -0.271 176.591 176.600 0.437 0.000 1.015 105 K CA -0.271 56.160 56.287 0.240 0.000 0.949 105 K CB 0.466 33.043 32.500 0.128 0.000 0.976 105 K HN 0.183 nan 8.250 nan 0.000 0.472 106 W N 2.522 123.877 121.300 0.091 0.000 2.315 106 W HA 0.302 4.966 4.660 0.007 0.000 0.316 106 W C 0.600 177.111 176.519 -0.014 0.000 1.211 106 W CA -0.435 56.957 57.345 0.078 0.000 1.201 106 W CB 0.177 29.703 29.460 0.110 0.000 1.184 106 W HN 0.361 nan 8.180 nan 0.000 0.544 107 R N 1.229 121.742 120.500 0.022 0.000 2.867 107 R HA 0.656 5.001 4.340 0.009 0.000 0.268 107 R C -0.512 175.809 176.300 0.034 0.000 1.014 107 R CA -1.001 55.019 56.100 -0.134 0.000 0.946 107 R CB 2.021 31.933 30.300 -0.647 0.000 1.208 107 R HN 0.401 nan 8.270 nan 0.000 0.477 108 S N 0.796 116.685 115.700 0.314 0.000 2.501 108 S HA 0.682 5.157 4.470 0.009 0.000 0.301 108 S C -0.516 174.517 174.600 0.720 0.000 1.096 108 S CA -0.925 57.574 58.200 0.498 0.000 1.063 108 S CB 2.211 65.679 63.200 0.446 0.000 1.042 108 S HN 0.659 nan 8.310 nan 0.000 0.494 109 R N 0.901 121.830 120.500 0.715 0.000 2.626 109 R HA 0.604 4.949 4.340 0.009 0.000 0.274 109 R C -0.845 175.625 176.300 0.284 0.000 1.031 109 R CA -0.716 55.673 56.100 0.483 0.000 0.898 109 R CB 1.716 32.102 30.300 0.143 0.000 1.222 109 R HN 0.988 nan 8.270 nan 0.000 0.455 110 A N 2.456 125.212 122.820 -0.107 0.000 2.566 110 A HA 0.065 4.391 4.320 0.009 0.000 0.245 110 A C 1.150 178.724 177.584 -0.016 0.000 1.056 110 A CA -0.202 51.599 52.037 -0.394 0.000 0.757 110 A CB -0.208 18.583 19.000 -0.348 0.000 0.979 110 A HN 1.006 nan 8.150 nan 0.000 0.508 111 c N 1.670 120.191 118.600 -0.132 0.000 2.410 111 c HA -0.152 4.423 4.570 0.009 0.000 0.281 111 c C 2.643 176.718 174.090 -0.025 0.000 1.318 111 c CA 1.247 57.486 56.329 -0.151 0.000 1.776 111 c CB -1.463 40.870 42.510 -0.295 0.000 1.942 111 c HN 1.019 nan 8.230 nan 0.000 0.508 112 R N 0.515 121.000 120.500 -0.025 0.000 2.189 112 R HA 0.053 4.398 4.340 0.009 0.000 0.218 112 R C 0.884 177.225 176.300 0.068 0.000 1.074 112 R CA 0.709 56.810 56.100 0.003 0.000 0.991 112 R CB -0.299 29.982 30.300 -0.031 0.000 0.883 112 R HN 0.415 nan 8.270 nan 0.000 0.457 113 M N 1.224 120.899 119.600 0.125 0.000 2.157 113 M HA 0.225 4.710 4.480 0.009 0.000 0.304 113 M C 0.306 176.744 176.300 0.229 0.000 1.171 113 M CA 0.036 55.407 55.300 0.118 0.000 1.157 113 M CB 0.969 33.602 32.600 0.053 0.000 1.403 113 M HN 0.025 nan 8.290 nan 0.000 0.473 114 M N 0.586 120.227 119.600 0.069 0.000 2.528 114 M HA 0.750 5.235 4.480 0.009 0.000 0.318 114 M C -0.593 175.578 176.300 -0.215 0.000 1.195 114 M CA -0.558 54.770 55.300 0.047 0.000 1.000 114 M CB 1.898 34.486 32.600 -0.021 0.000 1.615 114 M HN 0.806 nan 8.290 nan 0.000 0.469 115 A N 1.252 123.903 122.820 -0.281 0.000 2.586 115 A HA 0.478 4.803 4.320 0.009 0.000 0.291 115 A C -1.400 175.935 177.584 -0.415 0.000 1.062 115 A CA -0.839 50.813 52.037 -0.643 0.000 0.666 115 A CB 1.337 19.496 19.000 -1.402 0.000 1.281 115 A HN 0.771 nan 8.150 nan 0.000 0.421 116 Q N -0.951 118.485 119.800 -0.606 0.000 2.397 116 Q HA 0.711 5.056 4.340 0.009 0.000 0.193 116 Q C -0.622 175.263 176.000 -0.192 0.000 1.083 116 Q CA 0.375 55.834 55.803 -0.574 0.000 1.108 116 Q CB 0.493 28.536 28.738 -1.158 0.000 1.172 116 Q HN 0.903 nan 8.270 nan 0.000 0.617 117 F N -3.774 116.168 119.950 -0.014 0.000 2.877 117 F HA 0.679 5.211 4.527 0.009 0.000 0.319 117 F C -1.694 174.399 175.800 0.489 0.000 1.174 117 F CA -1.235 56.926 58.000 0.269 0.000 0.903 117 F CB 0.717 39.829 39.000 0.186 0.000 1.357 117 F HN 0.166 nan 8.300 nan 0.000 0.472 118 V N 0.865 121.177 119.914 0.663 0.000 2.638 118 V HA 0.538 4.663 4.120 0.009 0.000 0.306 118 V C -0.695 175.761 176.094 0.605 0.000 1.052 118 V CA -0.766 61.880 62.300 0.576 0.000 0.885 118 V CB 1.524 33.660 31.823 0.521 0.000 0.999 118 V HN 1.120 nan 8.190 nan 0.000 0.424 119 c N 3.219 122.181 118.600 0.603 0.000 2.358 119 c HA 0.831 5.406 4.570 0.009 0.000 0.354 119 c C 0.098 174.530 174.090 0.569 0.000 1.183 119 c CA -0.365 56.298 56.329 0.557 0.000 2.150 119 c CB 1.152 44.030 42.510 0.613 0.000 2.361 119 c HN 1.014 nan 8.230 nan 0.000 0.535 120 E N 0.578 121.078 120.200 0.500 0.000 2.366 120 E HA 0.702 5.057 4.350 0.009 0.000 0.278 120 E C -1.778 174.968 176.600 0.244 0.000 0.923 120 E CA -0.416 56.137 56.400 0.255 0.000 0.761 120 E CB 1.863 31.636 29.700 0.122 0.000 1.231 120 E HN 0.635 nan 8.360 nan 0.000 0.443 121 F N 0.346 120.224 119.950 -0.120 0.000 2.668 121 F HA 0.352 4.884 4.527 0.008 0.000 0.309 121 F C -1.414 174.098 175.800 -0.481 0.000 1.117 121 F CA -1.037 56.817 58.000 -0.243 0.000 0.951 121 F CB 1.315 40.158 39.000 -0.263 0.000 1.323 121 F HN 0.378 nan 8.300 nan 0.000 0.451 122 Q N 2.833 122.452 119.800 -0.302 0.000 2.295 122 Q HA 0.644 4.990 4.340 0.009 0.000 0.259 122 Q C -0.074 175.892 176.000 -0.057 0.000 0.976 122 Q CA -0.406 55.081 55.803 -0.527 0.000 0.923 122 Q CB 1.421 29.942 28.738 -0.362 0.000 1.185 122 Q HN 1.061 nan 8.270 nan 0.000 0.410 123 A N 0.000 122.757 122.820 -0.106 0.000 2.254 123 A HA 0.000 4.325 4.320 0.009 0.000 0.244 123 A CA 0.000 52.057 52.037 0.034 0.000 0.836 123 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486