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 2vrp_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcPSGWSSYE GHcYKPFNEP KNWADAERFc KLQPKHSHLV SFQSAEEADF DATA SEQUENCE VVKLTRPRLK ANLVWMGLSN IWHGCNWQWS DGARLNYKDW QEQSEcLAFR DATA SEQUENCE GVHTEWLNMD cSSTCSFVcK FKA 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 0.000 176.337 176.300 0.062 0.000 2.045 1 D CA 0.000 54.030 54.000 0.050 0.000 0.868 1 D CB 0.000 40.839 40.800 0.066 0.000 0.688 2 c N 2.325 120.982 118.600 0.095 0.000 2.561 2 c HA 0.792 5.371 4.570 0.016 0.000 0.319 2 c C -2.122 172.052 174.090 0.140 0.000 1.198 2 c CA -1.108 55.293 56.329 0.120 0.000 1.665 2 c CB 1.415 44.036 42.510 0.185 0.000 2.258 2 c HN 0.358 nan 8.230 nan 0.000 0.493 3 P HA -0.000 nan 4.420 nan 0.000 0.266 3 P C -0.024 177.421 177.300 0.241 0.000 1.186 3 P CA 0.624 63.788 63.100 0.107 0.000 0.767 3 P CB 0.338 32.028 31.700 -0.017 0.000 0.820 4 S N 1.411 117.229 115.700 0.196 0.000 2.593 4 S HA 0.122 4.602 4.470 0.016 0.000 0.303 4 S C 1.581 176.364 174.600 0.304 0.000 1.267 4 S CA 1.062 59.382 58.200 0.200 0.000 1.047 4 S CB -1.046 62.238 63.200 0.141 0.000 0.777 4 S HN 1.020 nan 8.310 nan 0.000 0.498 5 G N 3.335 112.263 108.800 0.212 0.000 2.234 5 G HA2 -0.276 3.694 3.960 0.016 0.000 0.260 5 G HA3 -0.276 3.694 3.960 0.016 0.000 0.260 5 G C -0.078 174.863 174.900 0.069 0.000 0.987 5 G CA 0.414 45.589 45.100 0.125 0.000 0.625 5 G HN 0.708 nan 8.290 nan 0.000 0.532 6 W N 0.915 122.258 121.300 0.072 0.000 2.497 6 W HA 0.763 5.433 4.660 0.015 0.000 0.359 6 W C 0.388 176.976 176.519 0.115 0.000 1.131 6 W CA -0.233 57.169 57.345 0.095 0.000 1.280 6 W CB 1.564 31.104 29.460 0.133 0.000 1.319 6 W HN 0.147 nan 8.180 nan 0.000 0.626 7 S N 0.496 116.444 115.700 0.414 0.000 2.536 7 S HA 0.539 5.019 4.470 0.016 0.000 0.287 7 S C -0.705 174.202 174.600 0.511 0.000 1.101 7 S CA -0.986 57.458 58.200 0.408 0.000 0.950 7 S CB 1.456 64.883 63.200 0.378 0.000 1.056 7 S HN 0.335 nan 8.310 nan 0.000 0.481 8 S N 1.869 117.782 115.700 0.355 0.000 2.489 8 S HA 0.712 5.192 4.470 0.016 0.000 0.291 8 S C -1.113 173.533 174.600 0.077 0.000 1.151 8 S CA -0.653 57.695 58.200 0.247 0.000 1.082 8 S CB 0.794 64.063 63.200 0.116 0.000 1.019 8 S HN 0.746 nan 8.310 nan 0.000 0.492 9 Y N 1.007 121.230 120.300 -0.127 0.000 2.332 9 Y HA 0.431 4.990 4.550 0.016 0.000 0.325 9 Y C -0.100 175.761 175.900 -0.063 0.000 1.054 9 Y CA -0.521 57.293 58.100 -0.477 0.000 1.119 9 Y CB 1.297 38.971 38.460 -1.310 0.000 1.168 9 Y HN 1.026 nan 8.280 nan 0.000 0.439 10 E N 4.587 124.480 120.200 -0.512 0.000 2.271 10 E HA -0.187 4.173 4.350 0.016 0.000 0.223 10 E C 0.950 177.533 176.600 -0.028 0.000 1.223 10 E CA 1.644 57.801 56.400 -0.406 0.000 0.704 10 E CB -1.251 27.988 29.700 -0.769 0.000 1.194 10 E HN 1.511 nan 8.360 nan 0.000 0.375 11 G N -0.575 108.197 108.800 -0.047 0.000 2.179 11 G HA2 -0.337 3.633 3.960 0.016 0.000 0.260 11 G HA3 -0.337 3.633 3.960 0.016 0.000 0.260 11 G C -0.102 174.640 174.900 -0.264 0.000 0.977 11 G CA 0.528 45.560 45.100 -0.113 0.000 0.641 11 G HN 0.566 nan 8.290 nan 0.000 0.533 12 H N -1.441 117.610 119.070 -0.031 0.000 2.797 12 H HA 0.729 5.295 4.556 0.016 0.000 0.372 12 H C -0.297 174.924 175.328 -0.179 0.000 1.168 12 H CA -0.292 55.666 56.048 -0.151 0.000 1.163 12 H CB 1.800 31.466 29.762 -0.159 0.000 1.778 12 H HN 0.303 nan 8.280 nan 0.000 0.551 13 c N 2.226 120.558 118.600 -0.448 0.000 2.456 13 c HA 0.563 5.143 4.570 0.016 0.000 0.325 13 c C -1.137 172.876 174.090 -0.128 0.000 1.217 13 c CA -0.801 55.354 56.329 -0.291 0.000 1.687 13 c CB -0.397 41.593 42.510 -0.866 0.000 2.270 13 c HN 0.647 nan 8.230 nan 0.000 0.499 14 Y N 0.952 121.481 120.300 0.381 0.000 2.477 14 Y HA 0.645 5.205 4.550 0.016 0.000 0.347 14 Y C 0.011 175.854 175.900 -0.094 0.000 0.981 14 Y CA -0.804 57.459 58.100 0.272 0.000 1.033 14 Y CB 1.381 40.005 38.460 0.274 0.000 1.245 14 Y HN 0.528 nan 8.280 nan 0.000 0.455 15 K N 4.353 124.515 120.400 -0.397 0.000 2.535 15 K HA 0.497 4.827 4.320 0.016 0.000 0.250 15 K C -3.237 172.944 176.600 -0.698 0.000 0.948 15 K CA -2.194 53.568 56.287 -0.875 0.000 0.796 15 K CB 2.241 33.603 32.500 -1.896 0.000 1.216 15 K HN 0.258 nan 8.250 nan 0.000 0.432 16 P HA 0.283 nan 4.420 nan 0.000 0.277 16 P C -1.133 175.575 177.300 -0.986 0.000 1.240 16 P CA -0.227 62.527 63.100 -0.577 0.000 0.798 16 P CB 0.450 31.921 31.700 -0.381 0.000 0.979 17 F N 0.718 120.297 119.950 -0.619 0.000 2.617 17 F HA 0.257 4.794 4.527 0.016 0.000 0.325 17 F C 0.513 175.870 175.800 -0.739 0.000 1.179 17 F CA -0.597 56.948 58.000 -0.758 0.000 0.965 17 F CB 1.357 39.590 39.000 -1.278 0.000 1.232 17 F HN 0.134 nan 8.300 nan 0.000 0.461 18 N N 3.285 121.814 118.700 -0.285 0.000 3.034 18 N HA 0.216 4.965 4.740 0.016 0.000 0.265 18 N C -1.101 174.316 175.510 -0.156 0.000 1.166 18 N CA 0.171 53.090 53.050 -0.219 0.000 1.081 18 N CB 0.039 38.429 38.487 -0.162 0.000 1.378 18 N HN 0.616 nan 8.380 nan 0.000 0.520 19 E N 2.154 122.259 120.200 -0.158 0.000 2.565 19 E HA 0.331 4.691 4.350 0.016 0.000 0.343 19 E C -2.882 173.746 176.600 0.047 0.000 0.968 19 E CA -1.625 54.743 56.400 -0.053 0.000 0.773 19 E CB 0.894 30.556 29.700 -0.064 0.000 1.513 19 E HN 0.204 nan 8.360 nan 0.000 0.384 20 P HA 0.059 nan 4.420 nan 0.000 0.258 20 P C -0.999 176.372 177.300 0.119 0.000 1.187 20 P CA 0.339 63.479 63.100 0.068 0.000 0.767 20 P CB 0.405 32.120 31.700 0.026 0.000 0.770 21 K N 2.438 122.956 120.400 0.197 0.000 2.385 21 K HA 0.340 4.669 4.320 0.016 0.000 0.248 21 K C 0.153 176.917 176.600 0.274 0.000 0.955 21 K CA -1.050 55.320 56.287 0.139 0.000 0.816 21 K CB 1.322 33.803 32.500 -0.031 0.000 1.250 21 K HN 0.347 nan 8.250 nan 0.000 0.434 22 N N 0.030 118.838 118.700 0.180 0.000 2.371 22 N HA -0.078 4.672 4.740 0.016 0.000 0.243 22 N C 0.690 176.164 175.510 -0.061 0.000 1.287 22 N CA -0.148 53.035 53.050 0.223 0.000 0.911 22 N CB 0.312 38.877 38.487 0.129 0.000 1.142 22 N HN 0.766 nan 8.380 nan 0.000 0.451 23 W N 1.409 122.328 121.300 -0.635 0.000 2.302 23 W HA -0.257 4.414 4.660 0.018 0.000 0.320 23 W C 2.183 178.330 176.519 -0.620 0.000 1.241 23 W CA 3.128 59.742 57.345 -1.219 0.000 1.264 23 W CB -0.576 28.010 29.460 -1.457 0.000 1.154 23 W HN 0.734 nan 8.180 nan 0.000 0.483 24 A N -0.037 122.768 122.820 -0.025 0.000 1.877 24 A HA -0.247 4.083 4.320 0.016 0.000 0.216 24 A C 1.590 179.036 177.584 -0.231 0.000 1.186 24 A CA 2.289 54.293 52.037 -0.055 0.000 0.620 24 A CB -1.142 17.887 19.000 0.048 0.000 0.822 24 A HN 0.351 nan 8.150 nan 0.000 0.443 25 D N -0.097 120.182 120.400 -0.202 0.000 2.144 25 D HA 0.005 4.655 4.640 0.016 0.000 0.199 25 D C 2.191 178.272 176.300 -0.365 0.000 0.984 25 D CA 1.509 55.393 54.000 -0.193 0.000 0.834 25 D CB -0.308 40.431 40.800 -0.102 0.000 0.955 25 D HN 0.434 nan 8.370 nan 0.000 0.465 26 A N 0.507 122.958 122.820 -0.614 0.000 1.898 26 A HA -0.173 4.157 4.320 0.016 0.000 0.216 26 A C 2.131 179.143 177.584 -0.953 0.000 1.181 26 A CA 1.751 53.089 52.037 -1.165 0.000 0.620 26 A CB -0.522 17.777 19.000 -1.167 0.000 0.819 26 A HN 0.166 nan 8.150 nan 0.000 0.442 27 E N 0.068 119.739 120.200 -0.880 0.000 2.072 27 E HA -0.173 4.187 4.350 0.016 0.000 0.191 27 E C 2.098 178.476 176.600 -0.369 0.000 0.985 27 E CA 1.383 57.368 56.400 -0.692 0.000 0.801 27 E CB -0.275 28.813 29.700 -1.020 0.000 0.750 27 E HN 0.525 nan 8.360 nan 0.000 0.452 28 R N -0.794 119.524 120.500 -0.304 0.000 2.115 28 R HA -0.224 4.126 4.340 0.016 0.000 0.239 28 R C 2.307 178.529 176.300 -0.130 0.000 1.133 28 R CA 2.078 58.074 56.100 -0.173 0.000 0.935 28 R CB -0.780 29.440 30.300 -0.133 0.000 0.853 28 R HN 0.357 nan 8.270 nan 0.000 0.433 29 F N 0.468 120.223 119.950 -0.325 0.000 2.126 29 F HA -0.309 4.227 4.527 0.016 0.000 0.299 29 F C 2.337 178.018 175.800 -0.199 0.000 1.096 29 F CA 1.639 59.477 58.000 -0.271 0.000 1.255 29 F CB -0.244 38.531 39.000 -0.374 0.000 0.997 29 F HN 0.171 nan 8.300 nan 0.000 0.479 30 c N 1.072 119.712 118.600 0.067 0.000 2.432 30 c HA -0.165 4.415 4.570 0.016 0.000 0.277 30 c C 2.731 176.809 174.090 -0.020 0.000 1.249 30 c CA 0.993 57.376 56.329 0.090 0.000 1.725 30 c CB -0.972 41.568 42.510 0.051 0.000 2.028 30 c HN 0.390 nan 8.230 nan 0.000 0.477 31 K N 0.531 120.877 120.400 -0.089 0.000 2.103 31 K HA -0.113 4.217 4.320 0.016 0.000 0.207 31 K C 1.562 178.143 176.600 -0.032 0.000 1.048 31 K CA 1.064 57.346 56.287 -0.009 0.000 0.930 31 K CB -0.545 31.922 32.500 -0.054 0.000 0.716 31 K HN 0.341 nan 8.250 nan 0.000 0.444 32 L N 1.703 122.853 121.223 -0.121 0.000 2.549 32 L HA -0.071 4.279 4.340 0.016 0.000 0.229 32 L C 0.811 177.581 176.870 -0.167 0.000 1.158 32 L CA 1.137 55.874 54.840 -0.172 0.000 0.842 32 L CB -0.799 41.102 42.059 -0.262 0.000 0.952 32 L HN 0.109 nan 8.230 nan 0.000 0.452 33 Q N -0.082 119.656 119.800 -0.103 0.000 2.395 33 Q HA 0.016 4.366 4.340 0.016 0.000 0.271 33 Q C -1.094 174.846 176.000 -0.100 0.000 1.026 33 Q CA -1.217 54.562 55.803 -0.040 0.000 0.900 33 Q CB 0.001 28.816 28.738 0.127 0.000 1.266 33 Q HN 0.038 nan 8.270 nan 0.000 0.430 34 P HA -0.162 nan 4.420 nan 0.000 0.216 34 P C -0.070 177.096 177.300 -0.223 0.000 1.153 34 P CA 1.471 64.485 63.100 -0.143 0.000 0.858 34 P CB 0.284 31.911 31.700 -0.121 0.000 0.789 35 K N 0.427 120.591 120.400 -0.393 0.000 2.262 35 K HA 0.045 4.375 4.320 0.016 0.000 0.282 35 K C 0.108 176.455 176.600 -0.423 0.000 1.066 35 K CA -0.488 55.464 56.287 -0.557 0.000 0.901 35 K CB -0.381 31.413 32.500 -1.176 0.000 1.089 35 K HN 0.179 nan 8.250 nan 0.000 0.476 36 H N 3.001 121.889 119.070 -0.303 0.000 3.070 36 H HA 0.081 4.647 4.556 0.016 0.000 0.313 36 H C -0.824 174.400 175.328 -0.173 0.000 0.997 36 H CA 0.602 56.522 56.048 -0.214 0.000 1.438 36 H CB 0.570 30.230 29.762 -0.169 0.000 1.455 36 H HN 0.741 nan 8.280 nan 0.000 0.575 37 S N 4.942 120.419 115.700 -0.372 0.000 2.661 37 S HA 0.445 4.925 4.470 0.016 0.000 0.285 37 S C -1.154 173.236 174.600 -0.350 0.000 1.138 37 S CA -1.005 57.063 58.200 -0.219 0.000 0.855 37 S CB 2.718 66.074 63.200 0.259 0.000 1.136 37 S HN 0.816 nan 8.310 nan 0.000 0.484 38 H N -0.340 118.740 119.070 0.017 0.000 2.797 38 H HA 0.488 5.054 4.556 0.017 0.000 0.362 38 H C -0.401 174.944 175.328 0.029 0.000 1.183 38 H CA -0.741 55.303 56.048 -0.006 0.000 1.197 38 H CB 1.208 30.954 29.762 -0.027 0.000 1.835 38 H HN 0.506 nan 8.280 nan 0.000 0.567 39 L N 1.322 122.591 121.223 0.076 0.000 2.506 39 L HA -0.074 4.276 4.340 0.016 0.000 0.281 39 L C 0.891 177.797 176.870 0.061 0.000 1.228 39 L CA 0.099 54.963 54.840 0.039 0.000 0.850 39 L CB 0.382 42.357 42.059 -0.139 0.000 1.110 39 L HN 0.236 nan 8.230 nan 0.000 0.496 40 V N 3.776 123.725 119.914 0.058 0.000 2.694 40 V HA 0.012 4.142 4.120 0.016 0.000 0.306 40 V C 0.539 176.470 176.094 -0.272 0.000 1.054 40 V CA 0.145 62.402 62.300 -0.072 0.000 1.161 40 V CB 1.201 32.989 31.823 -0.058 0.000 0.916 40 V HN 0.916 nan 8.190 nan 0.000 0.490 41 S N 6.704 122.239 115.700 -0.275 0.000 2.578 41 S HA 0.779 5.258 4.470 0.016 0.000 0.301 41 S C -1.021 173.364 174.600 -0.358 0.000 1.091 41 S CA -0.684 57.338 58.200 -0.297 0.000 1.032 41 S CB 1.662 64.803 63.200 -0.099 0.000 1.064 41 S HN 0.474 nan 8.310 nan 0.000 0.508 42 F N 1.112 121.132 119.950 0.117 0.000 2.467 42 F HA 0.497 5.033 4.527 0.015 0.000 0.336 42 F C 1.159 177.049 175.800 0.151 0.000 1.123 42 F CA -0.768 57.320 58.000 0.147 0.000 0.964 42 F CB 2.074 41.202 39.000 0.214 0.000 1.136 42 F HN 0.507 nan 8.300 nan 0.000 0.447 43 Q N 0.878 120.853 119.800 0.291 0.000 2.317 43 Q HA 0.194 4.543 4.340 0.016 0.000 0.220 43 Q C 0.059 176.160 176.000 0.169 0.000 0.873 43 Q CA 0.182 56.101 55.803 0.192 0.000 0.936 43 Q CB 0.909 29.723 28.738 0.126 0.000 1.105 43 Q HN 0.670 nan 8.270 nan 0.000 0.520 44 S N -2.085 113.727 115.700 0.186 0.000 2.596 44 S HA 0.698 5.177 4.470 0.016 0.000 0.270 44 S C 0.549 175.180 174.600 0.051 0.000 1.155 44 S CA -0.248 58.019 58.200 0.112 0.000 0.827 44 S CB 1.379 64.650 63.200 0.118 0.000 1.130 44 S HN -0.008 nan 8.310 nan 0.000 0.467 45 A N 0.966 123.783 122.820 -0.005 0.000 1.908 45 A HA -0.032 4.298 4.320 0.016 0.000 0.218 45 A C 1.744 179.280 177.584 -0.080 0.000 1.181 45 A CA 2.047 54.042 52.037 -0.069 0.000 0.627 45 A CB -1.208 17.753 19.000 -0.065 0.000 0.818 45 A HN 0.878 nan 8.150 nan 0.000 0.445 46 E N -0.300 119.887 120.200 -0.021 0.000 2.150 46 E HA -0.146 4.213 4.350 0.016 0.000 0.193 46 E C 1.888 178.387 176.600 -0.169 0.000 0.985 46 E CA 1.262 57.651 56.400 -0.019 0.000 0.814 46 E CB -0.206 29.556 29.700 0.102 0.000 0.752 46 E HN 0.836 nan 8.360 nan 0.000 0.466 47 E N 0.207 120.317 120.200 -0.150 0.000 2.107 47 E HA -0.119 4.240 4.350 0.016 0.000 0.191 47 E C 1.953 178.468 176.600 -0.142 0.000 0.982 47 E CA 0.853 57.064 56.400 -0.316 0.000 0.809 47 E CB -0.062 29.690 29.700 0.087 0.000 0.756 47 E HN 0.239 nan 8.360 nan 0.000 0.459 48 A N 1.465 124.163 122.820 -0.204 0.000 1.902 48 A HA -0.213 4.116 4.320 0.016 0.000 0.217 48 A C 1.784 179.143 177.584 -0.375 0.000 1.181 48 A CA 1.883 53.573 52.037 -0.578 0.000 0.623 48 A CB -0.561 17.958 19.000 -0.802 0.000 0.818 48 A HN 0.271 nan 8.150 nan 0.000 0.443 49 D N -1.201 119.053 120.400 -0.243 0.000 2.178 49 D HA -0.128 4.522 4.640 0.016 0.000 0.201 49 D C 1.538 177.746 176.300 -0.153 0.000 0.980 49 D CA 1.233 55.132 54.000 -0.169 0.000 0.842 49 D CB -0.380 40.359 40.800 -0.102 0.000 0.948 49 D HN 0.549 nan 8.370 nan 0.000 0.472 50 F N 0.956 120.694 119.950 -0.354 0.000 2.163 50 F HA -0.121 4.416 4.527 0.016 0.000 0.297 50 F C 2.029 177.637 175.800 -0.321 0.000 1.094 50 F CA 0.794 58.565 58.000 -0.381 0.000 1.290 50 F CB -0.117 38.472 39.000 -0.685 0.000 1.017 50 F HN -0.226 nan 8.300 nan 0.000 0.483 51 V N 0.813 120.528 119.914 -0.332 0.000 2.427 51 V HA -0.252 3.878 4.120 0.016 0.000 0.248 51 V C 2.628 178.584 176.094 -0.230 0.000 1.051 51 V CA 1.673 63.804 62.300 -0.281 0.000 1.048 51 V CB -0.790 31.108 31.823 0.126 0.000 0.666 51 V HN 0.456 nan 8.190 nan 0.000 0.456 52 V N -1.688 118.098 119.914 -0.213 0.000 2.667 52 V HA -0.163 3.966 4.120 0.016 0.000 0.252 52 V C 2.262 178.253 176.094 -0.171 0.000 1.065 52 V CA 1.963 64.193 62.300 -0.117 0.000 1.083 52 V CB -0.819 30.940 31.823 -0.107 0.000 0.692 52 V HN 0.463 nan 8.190 nan 0.000 0.468 53 K N 0.005 120.248 120.400 -0.262 0.000 2.057 53 K HA -0.039 4.291 4.320 0.016 0.000 0.207 53 K C 2.162 178.582 176.600 -0.300 0.000 1.049 53 K CA 1.905 58.031 56.287 -0.268 0.000 0.931 53 K CB -0.270 32.042 32.500 -0.314 0.000 0.714 53 K HN 0.527 nan 8.250 nan 0.000 0.440 54 L N 0.299 121.271 121.223 -0.419 0.000 2.056 54 L HA -0.177 4.172 4.340 0.016 0.000 0.207 54 L C 2.634 179.367 176.870 -0.228 0.000 1.078 54 L CA 1.835 56.461 54.840 -0.356 0.000 0.749 54 L CB -0.773 41.029 42.059 -0.427 0.000 0.901 54 L HN 0.457 nan 8.230 nan 0.000 0.433 55 T N -3.098 111.360 114.554 -0.160 0.000 2.857 55 T HA -0.189 4.171 4.350 0.016 0.000 0.266 55 T C 1.973 176.598 174.700 -0.124 0.000 1.048 55 T CA 0.654 62.689 62.100 -0.109 0.000 1.139 55 T CB -0.223 68.652 68.868 0.011 0.000 0.874 55 T HN 0.154 nan 8.240 nan 0.000 0.455 56 R N 1.904 122.331 120.500 -0.122 0.000 2.094 56 R HA -0.031 4.319 4.340 0.016 0.000 0.239 56 R C -0.385 175.847 176.300 -0.113 0.000 1.137 56 R CA 2.173 58.203 56.100 -0.117 0.000 0.943 56 R CB -1.303 28.928 30.300 -0.115 0.000 0.850 56 R HN 0.407 nan 8.270 nan 0.000 0.433 57 P HA -0.163 nan 4.420 nan 0.000 0.215 57 P C 0.735 177.973 177.300 -0.102 0.000 1.153 57 P CA 1.509 64.547 63.100 -0.103 0.000 0.853 57 P CB 0.097 31.733 31.700 -0.107 0.000 0.788 58 R N -1.848 118.580 120.500 -0.121 0.000 2.194 58 R HA 0.179 4.528 4.340 0.016 0.000 0.194 58 R C 1.849 178.072 176.300 -0.128 0.000 0.985 58 R CA 0.269 56.297 56.100 -0.120 0.000 1.104 58 R CB -0.704 29.517 30.300 -0.132 0.000 1.092 58 R HN -0.065 nan 8.270 nan 0.000 0.555 59 L N 1.858 122.993 121.223 -0.148 0.000 2.270 59 L HA 0.115 4.464 4.340 0.016 0.000 0.210 59 L C 0.852 177.638 176.870 -0.140 0.000 1.104 59 L CA 1.063 55.809 54.840 -0.157 0.000 0.804 59 L CB -0.397 41.550 42.059 -0.187 0.000 0.937 59 L HN 0.072 nan 8.230 nan 0.000 0.450 60 K N 1.574 121.899 120.400 -0.125 0.000 2.401 60 K HA 0.253 4.582 4.320 0.016 0.000 0.278 60 K C -0.420 176.118 176.600 -0.102 0.000 1.018 60 K CA 0.298 56.513 56.287 -0.119 0.000 0.981 60 K CB 0.913 33.343 32.500 -0.116 0.000 0.933 60 K HN 0.036 nan 8.250 nan 0.000 0.477 61 A N 5.534 128.296 122.820 -0.097 0.000 3.047 61 A HA 0.245 4.575 4.320 0.016 0.000 0.337 61 A C -0.881 176.635 177.584 -0.112 0.000 1.143 61 A CA -0.908 51.064 52.037 -0.109 0.000 0.905 61 A CB -0.161 18.782 19.000 -0.095 0.000 1.088 61 A HN 0.778 nan 8.150 nan 0.000 0.488 62 N N 0.327 118.940 118.700 -0.144 0.000 2.493 62 N HA 0.414 5.164 4.740 0.016 0.000 0.275 62 N C -0.253 175.119 175.510 -0.230 0.000 1.186 62 N CA -0.508 52.440 53.050 -0.170 0.000 0.978 62 N CB 0.687 39.065 38.487 -0.182 0.000 1.184 62 N HN 0.315 nan 8.380 nan 0.000 0.487 63 L N 0.716 121.782 121.223 -0.262 0.000 2.456 63 L HA 0.208 4.558 4.340 0.016 0.000 0.272 63 L C 0.288 176.854 176.870 -0.507 0.000 1.189 63 L CA -0.080 54.536 54.840 -0.374 0.000 0.846 63 L CB 0.335 42.164 42.059 -0.384 0.000 1.111 63 L HN 0.260 nan 8.230 nan 0.000 0.475 64 V N 3.368 122.870 119.914 -0.686 0.000 2.531 64 V HA 0.472 4.602 4.120 0.016 0.000 0.301 64 V C -0.825 174.972 176.094 -0.495 0.000 1.034 64 V CA -0.841 61.057 62.300 -0.669 0.000 0.865 64 V CB 1.268 32.660 31.823 -0.719 0.000 0.995 64 V HN 0.711 nan 8.190 nan 0.000 0.424 65 W N 6.920 128.173 121.300 -0.078 0.000 2.210 65 W HA 0.438 5.107 4.660 0.016 0.000 0.330 65 W C 0.588 177.150 176.519 0.073 0.000 1.334 65 W CA -0.462 56.899 57.345 0.026 0.000 1.227 65 W CB 0.939 30.394 29.460 -0.007 0.000 1.178 65 W HN 0.762 nan 8.180 nan 0.000 0.560 66 M N 1.681 121.562 119.600 0.469 0.000 2.811 66 M HA 0.714 5.204 4.480 0.016 0.000 0.303 66 M C 0.822 177.282 176.300 0.267 0.000 1.227 66 M CA -0.665 54.788 55.300 0.256 0.000 0.874 66 M CB 1.253 33.916 32.600 0.105 0.000 1.681 66 M HN 0.484 nan 8.290 nan 0.000 0.500 67 G N 1.722 110.592 108.800 0.117 0.000 3.452 67 G HA2 0.429 4.399 3.960 0.016 0.000 0.258 67 G HA3 0.429 4.399 3.960 0.016 0.000 0.258 67 G C -0.499 174.570 174.900 0.282 0.000 1.305 67 G CA -0.322 44.924 45.100 0.243 0.000 1.514 67 G HN 0.492 nan 8.290 nan 0.000 0.593 68 L N 1.826 123.170 121.223 0.202 0.000 2.343 68 L HA 0.496 4.846 4.340 0.016 0.000 0.278 68 L C -0.039 176.612 176.870 -0.364 0.000 0.996 68 L CA -0.576 54.225 54.840 -0.066 0.000 0.831 68 L CB 2.049 44.042 42.059 -0.110 0.000 1.232 68 L HN 0.245 nan 8.230 nan 0.000 0.413 69 S N 1.079 116.406 115.700 -0.621 0.000 2.599 69 S HA 0.483 4.962 4.470 0.016 0.000 0.294 69 S C -0.195 174.023 174.600 -0.637 0.000 1.094 69 S CA -0.851 56.739 58.200 -1.018 0.000 0.931 69 S CB 1.666 63.729 63.200 -1.894 0.000 1.093 69 S HN 0.764 nan 8.310 nan 0.000 0.488 70 N N 0.383 118.733 118.700 -0.584 0.000 2.696 70 N HA -0.159 4.590 4.740 0.016 0.000 0.256 70 N C 0.756 176.091 175.510 -0.291 0.000 1.031 70 N CA 0.699 53.498 53.050 -0.418 0.000 0.730 70 N CB -1.373 36.791 38.487 -0.538 0.000 0.894 70 N HN 0.765 nan 8.380 nan 0.000 0.544 71 I N -4.887 115.412 120.570 -0.451 0.000 3.059 71 I HA 0.013 4.193 4.170 0.016 0.000 0.270 71 I C 0.968 176.760 176.117 -0.542 0.000 1.238 71 I CA 0.619 61.549 61.300 -0.616 0.000 1.478 71 I CB -0.134 37.316 38.000 -0.916 0.000 1.097 71 I HN 0.259 nan 8.210 nan 0.000 0.455 72 W N 0.038 121.367 121.300 0.048 0.000 3.123 72 W HA 0.321 4.988 4.660 0.012 0.000 0.383 72 W C 2.062 178.625 176.519 0.073 0.000 1.102 72 W CA -0.720 56.667 57.345 0.070 0.000 1.865 72 W CB -0.099 29.413 29.460 0.086 0.000 1.111 72 W HN 0.121 nan 8.180 nan 0.000 0.621 73 H N -0.124 118.995 119.070 0.081 0.000 2.273 73 H HA 0.033 4.599 4.556 0.016 0.000 0.311 73 H C 1.777 177.134 175.328 0.048 0.000 1.057 73 H CA 1.561 57.603 56.048 -0.010 0.000 1.360 73 H CB -0.249 29.459 29.762 -0.091 0.000 1.414 73 H HN 0.031 nan 8.280 nan 0.000 0.516 74 G N 0.911 109.793 108.800 0.136 0.000 3.574 74 G HA2 0.186 4.155 3.960 0.016 0.000 0.262 74 G HA3 0.186 4.155 3.960 0.016 0.000 0.262 74 G C -0.138 174.785 174.900 0.039 0.000 1.231 74 G CA -0.291 44.857 45.100 0.081 0.000 1.608 74 G HN 0.213 nan 8.290 nan 0.000 0.628 75 C N -0.101 119.208 119.300 0.016 0.000 2.520 75 C HA 0.270 4.740 4.460 0.016 0.000 0.376 75 C C 1.136 175.998 174.990 -0.212 0.000 1.268 75 C CA -1.013 57.879 59.018 -0.209 0.000 2.414 75 C CB 0.797 28.187 27.740 -0.582 0.000 2.521 75 C HN 0.600 nan 8.230 nan 0.000 0.618 76 N N 1.026 119.592 118.700 -0.223 0.000 2.739 76 N HA 0.056 4.806 4.740 0.016 0.000 0.266 76 N C -0.997 174.410 175.510 -0.171 0.000 1.168 76 N CA -0.187 52.793 53.050 -0.117 0.000 1.055 76 N CB 0.181 38.621 38.487 -0.078 0.000 1.393 76 N HN 0.626 nan 8.380 nan 0.000 0.514 77 W N 2.265 123.542 121.300 -0.038 0.000 2.238 77 W HA 0.198 4.868 4.660 0.017 0.000 0.321 77 W C 0.531 176.976 176.519 -0.124 0.000 1.293 77 W CA -0.340 56.967 57.345 -0.064 0.000 1.204 77 W CB 0.710 30.164 29.460 -0.010 0.000 1.167 77 W HN 0.244 nan 8.180 nan 0.000 0.553 78 Q N 1.384 121.233 119.800 0.082 0.000 2.615 78 Q HA 0.412 4.762 4.340 0.016 0.000 0.298 78 Q C -1.409 174.528 176.000 -0.105 0.000 1.023 78 Q CA -1.198 54.586 55.803 -0.032 0.000 0.768 78 Q CB 1.857 30.621 28.738 0.044 0.000 1.500 78 Q HN 0.471 nan 8.270 nan 0.000 0.441 79 W N 0.820 122.195 121.300 0.125 0.000 2.438 79 W HA 0.208 4.876 4.660 0.015 0.000 0.324 79 W C 1.341 177.903 176.519 0.071 0.000 1.119 79 W CA -0.288 57.112 57.345 0.091 0.000 1.221 79 W CB 1.427 30.925 29.460 0.063 0.000 1.253 79 W HN 0.817 nan 8.180 nan 0.000 0.555 80 S N -0.364 115.541 115.700 0.340 0.000 2.447 80 S HA -0.233 4.247 4.470 0.016 0.000 0.233 80 S C 1.131 175.824 174.600 0.157 0.000 1.006 80 S CA 1.526 59.844 58.200 0.196 0.000 0.957 80 S CB -0.273 63.023 63.200 0.160 0.000 0.773 80 S HN 0.646 nan 8.310 nan 0.000 0.507 81 D N 0.394 120.898 120.400 0.172 0.000 2.340 81 D HA 0.227 4.877 4.640 0.016 0.000 0.220 81 D C 1.488 177.852 176.300 0.106 0.000 1.039 81 D CA 0.644 54.703 54.000 0.098 0.000 0.866 81 D CB -0.722 40.098 40.800 0.034 0.000 0.913 81 D HN 0.567 nan 8.370 nan 0.000 0.523 82 G N -0.119 108.782 108.800 0.168 0.000 2.179 82 G HA2 -0.243 3.727 3.960 0.016 0.000 0.260 82 G HA3 -0.243 3.727 3.960 0.016 0.000 0.260 82 G C 0.640 175.642 174.900 0.171 0.000 0.977 82 G CA 0.337 45.529 45.100 0.152 0.000 0.641 82 G HN 0.870 nan 8.290 nan 0.000 0.533 83 A N 0.300 123.226 122.820 0.176 0.000 2.547 83 A HA 0.490 4.820 4.320 0.016 0.000 0.233 83 A C 1.006 178.781 177.584 0.317 0.000 1.067 83 A CA 0.350 52.481 52.037 0.156 0.000 0.763 83 A CB 0.218 19.208 19.000 -0.017 0.000 1.007 83 A HN 0.420 nan 8.150 nan 0.000 0.506 84 R N 0.450 121.089 120.500 0.232 0.000 2.449 84 R HA 0.061 4.411 4.340 0.016 0.000 0.296 84 R C -0.371 176.151 176.300 0.370 0.000 1.047 84 R CA -0.398 55.847 56.100 0.241 0.000 1.018 84 R CB 0.057 30.449 30.300 0.154 0.000 0.962 84 R HN 0.609 nan 8.270 nan 0.000 0.428 85 L N 4.883 126.290 121.223 0.307 0.000 2.415 85 L HA 0.037 4.386 4.340 0.016 0.000 0.269 85 L C 0.973 177.968 176.870 0.209 0.000 1.244 85 L CA 0.317 55.319 54.840 0.269 0.000 1.113 85 L CB -0.491 41.569 42.059 0.002 0.000 1.352 85 L HN 0.554 nan 8.230 nan 0.000 0.433 86 N N 2.649 121.500 118.700 0.251 0.000 2.418 86 N HA -0.082 4.668 4.740 0.016 0.000 0.199 86 N C 0.116 175.733 175.510 0.179 0.000 1.044 86 N CA 0.338 53.496 53.050 0.181 0.000 0.943 86 N CB -0.295 38.289 38.487 0.161 0.000 1.154 86 N HN 0.399 nan 8.380 nan 0.000 0.467 87 Y N 1.785 122.149 120.300 0.107 0.000 2.712 87 Y HA 0.127 4.686 4.550 0.015 0.000 0.333 87 Y C -0.464 175.482 175.900 0.075 0.000 1.225 87 Y CA 0.478 58.624 58.100 0.076 0.000 1.499 87 Y CB 0.315 38.807 38.460 0.054 0.000 1.288 87 Y HN 0.109 nan 8.280 nan 0.000 0.575 88 K N 4.115 124.077 120.400 -0.729 0.000 2.477 88 K HA 0.297 4.627 4.320 0.016 0.000 0.255 88 K C -1.649 174.476 176.600 -0.791 0.000 0.952 88 K CA -0.936 54.999 56.287 -0.587 0.000 0.826 88 K CB 1.833 34.200 32.500 -0.221 0.000 1.331 88 K HN 0.525 nan 8.250 nan 0.000 0.437 89 D N 1.920 121.937 120.400 -0.637 0.000 3.118 89 D HA 0.175 4.825 4.640 0.016 0.000 0.259 89 D C -1.612 174.466 176.300 -0.370 0.000 1.292 89 D CA -0.327 53.428 54.000 -0.409 0.000 0.784 89 D CB 0.167 40.811 40.800 -0.260 0.000 1.413 89 D HN 0.323 nan 8.370 nan 0.000 0.583 90 W N 1.572 122.755 121.300 -0.195 0.000 2.316 90 W HA 0.395 5.061 4.660 0.011 0.000 0.321 90 W C 1.143 177.594 176.519 -0.113 0.000 1.203 90 W CA -0.647 56.583 57.345 -0.192 0.000 1.214 90 W CB 0.768 30.071 29.460 -0.262 0.000 1.169 90 W HN -0.002 nan 8.180 nan 0.000 0.561 91 Q N 2.108 122.025 119.800 0.194 0.000 2.432 91 Q HA -0.063 4.287 4.340 0.016 0.000 0.264 91 Q C 0.411 176.492 176.000 0.136 0.000 1.035 91 Q CA 0.771 56.651 55.803 0.130 0.000 0.908 91 Q CB 0.596 29.398 28.738 0.108 0.000 1.280 91 Q HN 0.493 nan 8.270 nan 0.000 0.455 92 E N -0.307 119.956 120.200 0.105 0.000 2.759 92 E HA -0.210 4.150 4.350 0.016 0.000 0.280 92 E C -0.759 175.890 176.600 0.082 0.000 1.009 92 E CA 0.953 57.401 56.400 0.080 0.000 0.849 92 E CB -1.811 27.928 29.700 0.064 0.000 1.415 92 E HN 0.711 nan 8.360 nan 0.000 0.412 93 Q N -2.102 117.756 119.800 0.097 0.000 2.403 93 Q HA 0.713 5.063 4.340 0.016 0.000 0.267 93 Q C -1.061 175.005 176.000 0.111 0.000 0.991 93 Q CA -0.737 55.126 55.803 0.101 0.000 0.906 93 Q CB 2.292 31.099 28.738 0.115 0.000 1.422 93 Q HN -0.017 nan 8.270 nan 0.000 0.400 94 S N 0.876 116.619 115.700 0.072 0.000 2.548 94 S HA 0.428 4.907 4.470 0.016 0.000 0.276 94 S C -1.521 173.086 174.600 0.011 0.000 1.129 94 S CA -0.461 57.747 58.200 0.014 0.000 0.931 94 S CB 1.679 64.808 63.200 -0.119 0.000 1.068 94 S HN 0.600 nan 8.310 nan 0.000 0.480 95 E N 1.473 121.666 120.200 -0.011 0.000 2.207 95 E HA 0.617 4.977 4.350 0.016 0.000 0.270 95 E C -1.113 175.337 176.600 -0.249 0.000 0.927 95 E CA -0.672 55.705 56.400 -0.039 0.000 0.799 95 E CB 1.740 31.512 29.700 0.119 0.000 1.172 95 E HN 0.554 nan 8.360 nan 0.000 0.404 96 c N 1.763 120.276 118.600 -0.145 0.000 2.971 96 c HA 0.555 5.135 4.570 0.016 0.000 0.310 96 c C -0.608 173.575 174.090 0.154 0.000 1.285 96 c CA -0.670 55.518 56.329 -0.235 0.000 1.593 96 c CB 0.928 43.092 42.510 -0.577 0.000 2.076 96 c HN 0.605 nan 8.230 nan 0.000 0.472 97 L N 2.050 123.372 121.223 0.165 0.000 2.325 97 L HA 0.792 5.141 4.340 0.016 0.000 0.278 97 L C 0.260 177.354 176.870 0.374 0.000 1.023 97 L CA 0.135 55.103 54.840 0.213 0.000 0.811 97 L CB 1.320 43.379 42.059 0.000 0.000 1.249 97 L HN 0.881 nan 8.230 nan 0.000 0.431 98 A N 2.363 125.307 122.820 0.206 0.000 2.569 98 A HA 0.898 5.228 4.320 0.016 0.000 0.290 98 A C -1.391 176.278 177.584 0.141 0.000 1.136 98 A CA -0.452 51.620 52.037 0.058 0.000 0.710 98 A CB 1.704 20.510 19.000 -0.323 0.000 1.303 98 A HN 0.576 nan 8.150 nan 0.000 0.413 99 F N -1.071 118.895 119.950 0.026 0.000 2.603 99 F HA 0.808 5.344 4.527 0.016 0.000 0.317 99 F C -0.024 175.791 175.800 0.026 0.000 1.066 99 F CA -1.092 56.961 58.000 0.088 0.000 0.941 99 F CB 1.282 40.370 39.000 0.147 0.000 1.291 99 F HN 0.571 nan 8.300 nan 0.000 0.472 100 R N 0.370 120.957 120.500 0.145 0.000 2.641 100 R HA 0.260 4.610 4.340 0.016 0.000 0.269 100 R C 1.188 177.501 176.300 0.021 0.000 1.074 100 R CA 0.264 56.362 56.100 -0.004 0.000 1.133 100 R CB 1.018 31.348 30.300 0.051 0.000 1.029 100 R HN 1.124 nan 8.270 nan 0.000 0.488 101 G N 0.572 109.306 108.800 -0.110 0.000 2.653 101 G HA2 -0.117 3.852 3.960 0.016 0.000 0.212 101 G HA3 -0.117 3.852 3.960 0.016 0.000 0.212 101 G C 0.864 175.726 174.900 -0.063 0.000 1.138 101 G CA 0.388 45.447 45.100 -0.069 0.000 0.782 101 G HN 0.412 nan 8.290 nan 0.000 0.535 102 V N -1.316 118.497 119.914 -0.169 0.000 3.473 102 V HA 0.372 4.501 4.120 0.016 0.000 0.253 102 V C 0.490 176.282 176.094 -0.503 0.000 1.340 102 V CA 0.232 62.298 62.300 -0.391 0.000 1.103 102 V CB 0.132 31.649 31.823 -0.511 0.000 0.881 102 V HN 0.417 nan 8.190 nan 0.000 0.451 103 H N -0.973 118.145 119.070 0.080 0.000 2.864 103 H HA 0.525 5.091 4.556 0.016 0.000 0.354 103 H C 0.934 176.300 175.328 0.063 0.000 1.208 103 H CA 0.106 56.182 56.048 0.047 0.000 1.191 103 H CB 1.484 31.270 29.762 0.040 0.000 1.889 103 H HN 0.009 nan 8.280 nan 0.000 0.574 104 T N -2.479 112.147 114.554 0.121 0.000 3.065 104 T HA -0.069 4.291 4.350 0.016 0.000 0.252 104 T C 0.667 175.450 174.700 0.139 0.000 1.099 104 T CA -0.239 61.846 62.100 -0.025 0.000 1.063 104 T CB -0.063 68.716 68.868 -0.148 0.000 0.948 104 T HN 0.672 nan 8.240 nan 0.000 0.506 105 E N 1.764 122.075 120.200 0.186 0.000 2.493 105 E HA -0.073 4.286 4.350 0.016 0.000 0.255 105 E C -0.975 175.897 176.600 0.453 0.000 0.999 105 E CA -0.375 56.146 56.400 0.202 0.000 0.934 105 E CB 0.270 30.044 29.700 0.123 0.000 0.940 105 E HN 0.396 nan 8.360 nan 0.000 0.473 106 W N 3.100 124.474 121.300 0.124 0.000 2.161 106 W HA 0.388 5.056 4.660 0.014 0.000 0.344 106 W C 0.156 176.765 176.519 0.150 0.000 1.262 106 W CA -0.769 56.684 57.345 0.179 0.000 1.270 106 W CB 0.174 29.733 29.460 0.166 0.000 1.126 106 W HN 0.340 nan 8.180 nan 0.000 0.598 107 L N 2.764 124.212 121.223 0.375 0.000 2.470 107 L HA 0.209 4.559 4.340 0.016 0.000 0.268 107 L C -0.562 176.443 176.870 0.224 0.000 0.964 107 L CA -0.920 54.066 54.840 0.242 0.000 0.839 107 L CB 1.353 43.503 42.059 0.151 0.000 1.276 107 L HN 0.665 nan 8.230 nan 0.000 0.403 108 N N 4.701 123.543 118.700 0.237 0.000 2.444 108 N HA 0.614 5.363 4.740 0.016 0.000 0.271 108 N C -0.657 174.986 175.510 0.221 0.000 1.069 108 N CA -0.454 52.739 53.050 0.238 0.000 0.965 108 N CB 1.279 39.971 38.487 0.341 0.000 1.092 108 N HN 0.374 nan 8.380 nan 0.000 0.476 109 M N 0.860 120.600 119.600 0.234 0.000 2.572 109 M HA 0.238 4.727 4.480 0.016 0.000 0.299 109 M C -0.965 175.496 176.300 0.269 0.000 1.205 109 M CA -0.789 54.652 55.300 0.235 0.000 0.876 109 M CB 1.867 34.596 32.600 0.216 0.000 1.728 109 M HN 0.622 nan 8.290 nan 0.000 0.458 110 D N 0.722 121.258 120.400 0.227 0.000 2.487 110 D HA 0.021 4.671 4.640 0.016 0.000 0.243 110 D C 0.764 177.215 176.300 0.252 0.000 1.154 110 D CA 0.222 54.340 54.000 0.197 0.000 0.876 110 D CB 0.841 41.735 40.800 0.157 0.000 1.161 110 D HN 0.584 nan 8.370 nan 0.000 0.478 111 c N 2.367 121.030 118.600 0.105 0.000 2.409 111 c HA -0.108 4.472 4.570 0.016 0.000 0.288 111 c C 2.167 176.319 174.090 0.103 0.000 1.395 111 c CA 1.222 57.548 56.329 -0.005 0.000 1.792 111 c CB -1.502 40.886 42.510 -0.202 0.000 1.847 111 c HN 0.716 nan 8.230 nan 0.000 0.534 112 S N 0.094 115.881 115.700 0.145 0.000 2.572 112 S HA 0.127 4.607 4.470 0.016 0.000 0.228 112 S C 0.490 175.209 174.600 0.197 0.000 0.963 112 S CA -0.178 58.107 58.200 0.142 0.000 0.939 112 S CB -0.276 62.974 63.200 0.084 0.000 0.804 112 S HN 0.609 nan 8.310 nan 0.000 0.480 113 S N 0.999 116.873 115.700 0.289 0.000 2.634 113 S HA 0.507 4.987 4.470 0.016 0.000 0.261 113 S C -0.093 174.719 174.600 0.354 0.000 1.271 113 S CA -0.502 57.853 58.200 0.258 0.000 0.985 113 S CB 0.766 64.082 63.200 0.194 0.000 0.968 113 S HN 0.191 nan 8.310 nan 0.000 0.568 114 T N 0.819 115.486 114.554 0.189 0.000 2.833 114 T HA 0.569 4.929 4.350 0.016 0.000 0.297 114 T C -0.640 174.065 174.700 0.008 0.000 1.015 114 T CA -0.399 61.802 62.100 0.167 0.000 0.963 114 T CB -0.394 68.535 68.868 0.102 0.000 0.955 114 T HN 0.788 nan 8.240 nan 0.000 0.449 115 C N 1.858 121.129 119.300 -0.048 0.000 3.028 115 C HA 0.759 5.229 4.460 0.016 0.000 0.338 115 C C 0.991 175.942 174.990 -0.066 0.000 1.366 115 C CA -0.876 57.963 59.018 -0.298 0.000 1.610 115 C CB 1.743 28.933 27.740 -0.918 0.000 2.063 115 C HN 0.807 nan 8.230 nan 0.000 0.463 116 S N 0.104 115.715 115.700 -0.148 0.000 2.640 116 S HA 0.813 5.292 4.470 0.016 0.000 0.262 116 S C -0.653 173.980 174.600 0.055 0.000 1.232 116 S CA -0.156 57.981 58.200 -0.106 0.000 0.988 116 S CB 0.314 63.368 63.200 -0.242 0.000 1.034 116 S HN 0.724 nan 8.310 nan 0.000 0.569 117 F N -2.679 117.233 119.950 -0.062 0.000 2.773 117 F HA 0.723 5.260 4.527 0.016 0.000 0.314 117 F C -1.751 174.103 175.800 0.090 0.000 1.160 117 F CA -1.314 56.699 58.000 0.022 0.000 0.920 117 F CB 0.778 39.823 39.000 0.075 0.000 1.323 117 F HN 0.240 nan 8.300 nan 0.000 0.457 118 V N 1.092 121.177 119.914 0.285 0.000 2.588 118 V HA 0.506 4.635 4.120 0.016 0.000 0.304 118 V C -0.464 175.855 176.094 0.375 0.000 1.042 118 V CA -0.786 61.656 62.300 0.235 0.000 0.877 118 V CB 1.439 33.404 31.823 0.237 0.000 0.996 118 V HN 1.106 nan 8.190 nan 0.000 0.425 119 c N 3.914 122.764 118.600 0.416 0.000 2.382 119 c HA 0.747 5.327 4.570 0.016 0.000 0.363 119 c C 0.184 174.508 174.090 0.390 0.000 1.213 119 c CA -0.632 55.969 56.329 0.454 0.000 2.363 119 c CB 0.871 43.790 42.510 0.681 0.000 2.397 119 c HN 0.968 nan 8.230 nan 0.000 0.573 120 K N 1.507 122.117 120.400 0.350 0.000 2.525 120 K HA 0.677 5.007 4.320 0.016 0.000 0.254 120 K C -1.412 175.295 176.600 0.178 0.000 0.934 120 K CA -0.342 55.989 56.287 0.073 0.000 0.802 120 K CB 1.290 33.713 32.500 -0.129 0.000 1.295 120 K HN 0.737 nan 8.250 nan 0.000 0.433 121 F N 0.086 120.053 119.950 0.028 0.000 2.664 121 F HA 0.542 5.078 4.527 0.016 0.000 0.317 121 F C -1.019 174.769 175.800 -0.020 0.000 1.108 121 F CA -1.233 56.754 58.000 -0.021 0.000 0.957 121 F CB 1.142 40.062 39.000 -0.134 0.000 1.365 121 F HN 0.282 nan 8.300 nan 0.000 0.475 122 K N 1.743 122.244 120.400 0.169 0.000 2.249 122 K HA 0.672 5.002 4.320 0.016 0.000 0.280 122 K C -0.018 176.604 176.600 0.036 0.000 1.033 122 K CA -0.304 55.895 56.287 -0.147 0.000 0.946 122 K CB 1.236 33.640 32.500 -0.160 0.000 1.005 122 K HN 0.933 nan 8.250 nan 0.000 0.469 123 A N 0.000 122.743 122.820 -0.129 0.000 2.254 123 A HA 0.000 4.330 4.320 0.016 0.000 0.244 123 A CA 0.000 52.039 52.037 0.004 0.000 0.836 123 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486