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 1uh1_1_C DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.942 174.900 0.070 0.000 0.946 1 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 2 K N 0.197 120.665 120.400 0.113 0.000 2.227 2 K HA 0.697 5.017 4.320 0.000 0.000 0.280 2 K C 0.445 177.117 176.600 0.120 0.000 1.041 2 K CA -0.125 56.276 56.287 0.189 0.000 0.905 2 K CB 1.125 33.805 32.500 0.300 0.000 1.068 2 K HN 0.842 nan 8.250 nan 0.000 0.470 3 A N 3.971 126.851 122.820 0.100 0.000 2.351 3 A HA 0.512 4.832 4.320 0.000 0.000 0.257 3 A C -0.630 177.029 177.584 0.125 0.000 1.087 3 A CA -0.467 51.596 52.037 0.042 0.000 0.798 3 A CB -0.119 18.908 19.000 0.045 0.000 1.033 3 A HN 0.751 nan 8.150 nan 0.000 0.488 4 F N -0.969 118.934 119.950 -0.078 0.000 2.626 4 F HA 0.754 5.281 4.527 0.000 0.000 0.311 4 F C -1.165 174.633 175.800 -0.002 0.000 1.088 4 F CA -1.296 56.631 58.000 -0.122 0.000 0.949 4 F CB 1.919 40.555 39.000 -0.606 0.000 1.322 4 F HN 0.434 nan 8.300 nan 0.000 0.461 5 D N 1.309 121.839 120.400 0.216 0.000 2.365 5 D HA 0.242 4.882 4.640 0.000 0.000 0.235 5 D C -0.468 176.044 176.300 0.354 0.000 1.368 5 D CA -0.247 53.887 54.000 0.222 0.000 1.001 5 D CB 0.943 41.837 40.800 0.157 0.000 1.364 5 D HN 0.537 nan 8.370 nan 0.000 0.577 6 D N 2.468 123.165 120.400 0.494 0.000 2.269 6 D HA 0.189 4.829 4.640 0.000 0.000 0.208 6 D C 1.353 177.762 176.300 0.181 0.000 0.963 6 D CA 1.528 55.791 54.000 0.438 0.000 0.864 6 D CB 0.031 41.184 40.800 0.588 0.000 0.936 6 D HN 0.721 nan 8.370 nan 0.000 0.505 7 G N 0.057 108.815 108.800 -0.069 0.000 2.660 7 G HA2 0.099 4.059 3.960 0.000 0.000 0.215 7 G HA3 0.099 4.059 3.960 0.000 0.000 0.215 7 G C -0.496 173.831 174.900 -0.954 0.000 1.345 7 G CA -0.321 44.481 45.100 -0.497 0.000 0.877 7 G HN 0.521 nan 8.290 nan 0.000 0.549 8 A N -0.862 121.360 122.820 -0.997 0.000 2.320 8 A HA 0.994 5.314 4.320 0.000 0.000 0.334 8 A C -0.590 176.418 177.584 -0.960 0.000 1.147 8 A CA -0.219 51.342 52.037 -0.794 0.000 0.820 8 A CB 1.058 19.746 19.000 -0.521 0.000 1.218 8 A HN 1.382 nan 8.150 nan 0.000 0.482 9 F N -1.022 118.710 119.950 -0.364 0.000 2.922 9 F HA 0.469 4.996 4.527 -0.000 0.000 0.345 9 F C 1.560 177.296 175.800 -0.105 0.000 1.209 9 F CA -0.210 57.631 58.000 -0.264 0.000 1.018 9 F CB 0.940 39.757 39.000 -0.306 0.000 1.472 9 F HN 0.453 nan 8.300 nan 0.000 0.521 10 T N -0.379 114.277 114.554 0.171 0.000 3.043 10 T HA 0.451 4.801 4.350 0.000 0.000 0.263 10 T C 0.442 175.251 174.700 0.182 0.000 1.094 10 T CA 0.985 63.166 62.100 0.135 0.000 1.127 10 T CB -0.097 68.853 68.868 0.138 0.000 0.905 10 T HN 0.864 nan 8.240 nan 0.000 0.490 11 G N 0.124 109.034 108.800 0.184 0.000 2.321 11 G HA2 0.502 4.462 3.960 0.000 0.000 0.296 11 G HA3 0.502 4.462 3.960 0.000 0.000 0.296 11 G C -2.148 172.796 174.900 0.072 0.000 1.287 11 G CA -1.046 44.159 45.100 0.175 0.000 0.846 11 G HN 0.204 nan 8.290 nan 0.000 0.508 12 I N 0.308 120.895 120.570 0.027 0.000 2.433 12 I HA 0.473 4.643 4.170 0.000 0.000 0.292 12 I C 0.986 176.985 176.117 -0.197 0.000 1.001 12 I CA -0.756 60.487 61.300 -0.095 0.000 1.119 12 I CB 2.476 40.479 38.000 0.005 0.000 1.289 12 I HN 0.604 nan 8.210 nan 0.000 0.438 13 R N 2.531 122.842 120.500 -0.314 0.000 2.164 13 R HA 0.255 4.595 4.340 0.000 0.000 0.198 13 R C 0.189 176.372 176.300 -0.194 0.000 1.028 13 R CA 0.313 56.261 56.100 -0.255 0.000 1.083 13 R CB 0.714 30.825 30.300 -0.314 0.000 1.026 13 R HN 0.613 nan 8.270 nan 0.000 0.514 14 E N 0.303 120.336 120.200 -0.279 0.000 2.372 14 E HA 0.381 4.731 4.350 0.000 0.000 0.279 14 E C -1.548 174.806 176.600 -0.410 0.000 0.946 14 E CA -0.518 55.703 56.400 -0.299 0.000 0.769 14 E CB 1.919 31.472 29.700 -0.245 0.000 1.230 14 E HN -0.041 nan 8.360 nan 0.000 0.442 15 I N 3.039 123.341 120.570 -0.447 0.000 2.466 15 I HA 0.369 4.539 4.170 0.000 0.000 0.289 15 I C -0.873 174.944 176.117 -0.501 0.000 1.026 15 I CA -0.926 60.026 61.300 -0.580 0.000 1.078 15 I CB 1.879 39.459 38.000 -0.700 0.000 1.249 15 I HN 0.342 nan 8.210 nan 0.000 0.429 16 N N 7.625 125.998 118.700 -0.545 0.000 2.524 16 N HA 0.552 5.292 4.740 0.000 0.000 0.261 16 N C -1.224 174.035 175.510 -0.418 0.000 0.998 16 N CA -0.452 52.354 53.050 -0.407 0.000 0.915 16 N CB 2.305 40.593 38.487 -0.333 0.000 1.187 16 N HN 0.372 nan 8.380 nan 0.000 0.507 17 L N -0.450 120.596 121.223 -0.295 0.000 2.303 17 L HA 0.862 5.202 4.340 0.000 0.000 0.256 17 L C 0.131 176.952 176.870 -0.082 0.000 1.034 17 L CA -0.922 53.819 54.840 -0.165 0.000 0.832 17 L CB 1.541 43.589 42.059 -0.019 0.000 1.403 17 L HN 0.361 nan 8.230 nan 0.000 0.419 18 S N -0.545 115.138 115.700 -0.028 0.000 2.599 18 S HA 0.940 5.410 4.470 0.000 0.000 0.287 18 S C -1.096 173.603 174.600 0.165 0.000 1.105 18 S CA -0.420 57.806 58.200 0.045 0.000 0.899 18 S CB 1.686 64.869 63.200 -0.029 0.000 1.100 18 S HN 1.337 nan 8.310 nan 0.000 0.482 19 Y N -0.976 119.423 120.300 0.165 0.000 2.705 19 Y HA 0.677 5.227 4.550 0.000 0.000 0.332 19 Y C -1.426 174.752 175.900 0.464 0.000 1.221 19 Y CA -1.167 57.118 58.100 0.308 0.000 1.059 19 Y CB 0.987 39.571 38.460 0.206 0.000 1.298 19 Y HN 0.833 nan 8.280 nan 0.000 0.459 20 N N 1.068 120.007 118.700 0.398 0.000 2.430 20 N HA 0.201 4.941 4.740 0.000 0.000 0.290 20 N C -0.466 175.198 175.510 0.256 0.000 1.063 20 N CA -0.656 52.491 53.050 0.162 0.000 0.883 20 N CB 1.884 40.455 38.487 0.140 0.000 1.465 20 N HN 0.927 nan 8.380 nan 0.000 0.493 21 K N 1.825 122.352 120.400 0.211 0.000 2.585 21 K HA -0.033 4.287 4.320 0.000 0.000 0.194 21 K C 0.510 177.176 176.600 0.112 0.000 1.037 21 K CA 0.979 57.400 56.287 0.224 0.000 0.964 21 K CB 0.378 33.000 32.500 0.205 0.000 0.787 21 K HN 0.584 nan 8.250 nan 0.000 0.488 22 E N 0.608 120.856 120.200 0.079 0.000 2.399 22 E HA -0.028 4.322 4.350 0.000 0.000 0.205 22 E C 1.285 177.881 176.600 -0.007 0.000 0.906 22 E CA 0.952 57.370 56.400 0.030 0.000 0.998 22 E CB 0.714 30.428 29.700 0.023 0.000 1.002 22 E HN 0.501 nan 8.360 nan 0.000 0.501 23 T N -1.207 113.349 114.554 0.002 0.000 3.507 23 T HA 0.650 5.000 4.350 0.000 0.000 0.197 23 T C 0.738 175.313 174.700 -0.208 0.000 0.847 23 T CA 0.263 62.261 62.100 -0.171 0.000 1.531 23 T CB 0.378 69.154 68.868 -0.154 0.000 1.834 23 T HN 0.088 nan 8.240 nan 0.000 0.433 24 A N -0.160 122.602 122.820 -0.096 0.000 3.251 24 A HA 0.631 4.951 4.320 0.000 0.000 0.303 24 A C -1.437 176.324 177.584 0.295 0.000 1.144 24 A CA -0.839 51.213 52.037 0.026 0.000 0.606 24 A CB 0.035 18.939 19.000 -0.160 0.000 1.494 24 A HN 0.470 nan 8.150 nan 0.000 0.653 25 I N 1.494 122.202 120.570 0.230 0.000 2.529 25 I HA 0.370 4.540 4.170 0.000 0.000 0.284 25 I C 1.292 177.430 176.117 0.035 0.000 1.082 25 I CA 1.026 62.431 61.300 0.175 0.000 1.406 25 I CB 0.360 38.412 38.000 0.085 0.000 1.405 25 I HN 0.865 nan 8.210 nan 0.000 0.548 26 G N 5.958 114.528 108.800 -0.384 0.000 2.543 26 G HA2 0.077 4.037 3.960 0.000 0.000 0.221 26 G HA3 0.077 4.037 3.960 0.000 0.000 0.221 26 G C 0.056 174.619 174.900 -0.562 0.000 1.902 26 G CA -0.080 44.353 45.100 -1.111 0.000 0.838 26 G HN 0.553 nan 8.290 nan 0.000 0.650 27 D N -0.245 119.867 120.400 -0.479 0.000 2.329 27 D HA 0.503 5.143 4.640 0.000 0.000 0.246 27 D C -1.456 174.804 176.300 -0.068 0.000 1.111 27 D CA 0.230 54.095 54.000 -0.224 0.000 0.941 27 D CB 2.234 42.917 40.800 -0.195 0.000 1.169 27 D HN 0.026 nan 8.370 nan 0.000 0.441 28 F N 0.766 120.565 119.950 -0.251 0.000 2.588 28 F HA 0.225 4.752 4.527 -0.000 0.000 0.314 28 F C -1.242 174.386 175.800 -0.287 0.000 1.134 28 F CA -0.472 57.373 58.000 -0.258 0.000 0.961 28 F CB 1.732 40.582 39.000 -0.250 0.000 1.239 28 F HN 0.030 nan 8.300 nan 0.000 0.448 29 Q N 5.084 124.404 119.800 -0.800 0.000 2.352 29 Q HA 0.610 4.950 4.340 0.000 0.000 0.270 29 Q C -2.303 173.252 176.000 -0.742 0.000 1.006 29 Q CA -0.533 54.899 55.803 -0.620 0.000 0.880 29 Q CB 2.742 31.211 28.738 -0.448 0.000 1.392 29 Q HN 0.573 nan 8.270 nan 0.000 0.401 30 V N 2.180 121.752 119.914 -0.569 0.000 2.735 30 V HA 0.563 4.683 4.120 0.000 0.000 0.310 30 V C -0.410 175.330 176.094 -0.590 0.000 1.061 30 V CA -0.814 61.078 62.300 -0.680 0.000 0.913 30 V CB 2.202 33.514 31.823 -0.852 0.000 1.005 30 V HN 0.577 nan 8.190 nan 0.000 0.428 31 V N 4.564 124.144 119.914 -0.556 0.000 2.294 31 V HA 0.416 4.536 4.120 0.000 0.000 0.272 31 V C -0.644 175.193 176.094 -0.428 0.000 1.027 31 V CA -0.504 61.571 62.300 -0.374 0.000 0.823 31 V CB 0.421 32.077 31.823 -0.279 0.000 1.030 31 V HN 0.722 nan 8.190 nan 0.000 0.457 32 Y N 2.048 122.173 120.300 -0.292 0.000 2.340 32 Y HA 0.437 4.987 4.550 -0.000 0.000 0.327 32 Y C 0.544 176.278 175.900 -0.276 0.000 1.321 32 Y CA -0.701 57.188 58.100 -0.352 0.000 1.433 32 Y CB 0.688 38.697 38.460 -0.751 0.000 1.373 32 Y HN 0.605 nan 8.280 nan 0.000 0.538 33 D N 0.610 120.948 120.400 -0.103 0.000 2.256 33 D HA 0.366 5.006 4.640 0.000 0.000 0.240 33 D C -1.747 174.591 176.300 0.064 0.000 1.062 33 D CA -0.472 53.417 54.000 -0.185 0.000 0.832 33 D CB 0.952 41.382 40.800 -0.617 0.000 1.135 33 D HN 0.340 nan 8.370 nan 0.000 0.484 34 L N 4.297 125.590 121.223 0.116 0.000 2.356 34 L HA 0.452 4.792 4.340 0.000 0.000 0.264 34 L C -0.688 176.245 176.870 0.105 0.000 1.029 34 L CA -0.276 54.653 54.840 0.148 0.000 0.897 34 L CB -0.267 41.901 42.059 0.182 0.000 1.256 34 L HN 0.663 nan 8.230 nan 0.000 0.444 35 N N 3.913 122.672 118.700 0.098 0.000 2.714 35 N HA -0.187 4.553 4.740 0.000 0.000 0.253 35 N C 0.983 176.561 175.510 0.112 0.000 1.024 35 N CA 0.825 53.931 53.050 0.093 0.000 0.726 35 N CB -1.029 37.492 38.487 0.057 0.000 0.908 35 N HN 1.124 nan 8.380 nan 0.000 0.542 36 G N -2.106 106.790 108.800 0.160 0.000 2.199 36 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 36 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 36 G C 0.069 175.050 174.900 0.135 0.000 0.982 36 G CA 0.409 45.616 45.100 0.178 0.000 0.632 36 G HN 0.547 nan 8.290 nan 0.000 0.529 37 S N 1.533 117.295 115.700 0.102 0.000 2.482 37 S HA 0.660 5.130 4.470 0.000 0.000 0.303 37 S C -2.619 172.021 174.600 0.066 0.000 1.091 37 S CA -1.040 57.209 58.200 0.082 0.000 1.057 37 S CB 2.558 65.811 63.200 0.088 0.000 1.031 37 S HN 0.114 nan 8.310 nan 0.000 0.485 38 P HA 0.156 nan 4.420 nan 0.000 0.268 38 P C -1.457 175.879 177.300 0.061 0.000 1.204 38 P CA 0.054 63.150 63.100 -0.007 0.000 0.768 38 P CB 0.155 31.831 31.700 -0.039 0.000 0.842 39 Y N 3.588 123.844 120.300 -0.074 0.000 2.332 39 Y HA 0.362 4.912 4.550 0.000 0.000 0.326 39 Y C -0.839 175.006 175.900 -0.092 0.000 0.978 39 Y CA -0.979 57.093 58.100 -0.046 0.000 1.205 39 Y CB 1.133 39.598 38.460 0.008 0.000 1.131 39 Y HN 0.018 nan 8.280 nan 0.000 0.462 40 V N 7.023 126.697 119.914 -0.400 0.000 2.415 40 V HA 0.288 4.408 4.120 0.000 0.000 0.267 40 V C 1.010 176.940 176.094 -0.273 0.000 1.042 40 V CA 0.273 62.393 62.300 -0.300 0.000 1.000 40 V CB 0.168 31.824 31.823 -0.279 0.000 1.015 40 V HN 0.973 nan 8.190 nan 0.000 0.478 41 G N 3.790 112.553 108.800 -0.062 0.000 2.606 41 G HA2 0.271 4.231 3.960 0.000 0.000 0.252 41 G HA3 0.271 4.231 3.960 0.000 0.000 0.252 41 G C -0.145 174.702 174.900 -0.088 0.000 1.206 41 G CA -0.343 44.809 45.100 0.087 0.000 0.861 41 G HN 0.729 nan 8.290 nan 0.000 0.561 42 Q N -0.212 119.552 119.800 -0.059 0.000 2.364 42 Q HA 0.012 4.352 4.340 0.000 0.000 0.267 42 Q C -0.135 175.514 176.000 -0.585 0.000 0.999 42 Q CA -0.440 55.231 55.803 -0.220 0.000 0.886 42 Q CB 0.392 29.090 28.738 -0.066 0.000 1.243 42 Q HN 0.507 nan 8.270 nan 0.000 0.415 43 N N 2.691 121.124 118.700 -0.445 0.000 2.401 43 N HA 0.042 4.782 4.740 0.000 0.000 0.255 43 N C -1.469 173.756 175.510 -0.475 0.000 1.110 43 N CA -0.092 52.678 53.050 -0.466 0.000 0.949 43 N CB 0.453 38.778 38.487 -0.269 0.000 1.110 43 N HN 0.461 nan 8.380 nan 0.000 0.490 44 H N 3.060 121.998 119.070 -0.219 0.000 2.705 44 H HA 0.279 4.835 4.556 0.000 0.000 0.291 44 H C -0.082 175.138 175.328 -0.181 0.000 1.085 44 H CA -0.133 55.771 56.048 -0.240 0.000 1.357 44 H CB 0.555 29.976 29.762 -0.569 0.000 1.419 44 H HN 0.393 nan 8.280 nan 0.000 0.462 45 K N 1.230 121.621 120.400 -0.015 0.000 2.156 45 K HA 0.307 4.627 4.320 0.000 0.000 0.250 45 K C 0.431 177.012 176.600 -0.032 0.000 0.955 45 K CA -0.774 55.488 56.287 -0.042 0.000 0.855 45 K CB 2.146 34.632 32.500 -0.022 0.000 1.101 45 K HN 0.422 nan 8.250 nan 0.000 0.434 46 S N 0.757 116.398 115.700 -0.099 0.000 2.585 46 S HA 0.081 4.551 4.470 0.000 0.000 0.273 46 S C 0.804 175.436 174.600 0.054 0.000 1.339 46 S CA -0.444 57.674 58.200 -0.136 0.000 1.028 46 S CB 0.197 63.299 63.200 -0.162 0.000 0.906 46 S HN 0.456 nan 8.310 nan 0.000 0.528 47 F N 2.274 122.126 119.950 -0.164 0.000 2.365 47 F HA 0.174 4.701 4.527 0.000 0.000 0.300 47 F C 1.089 176.704 175.800 -0.308 0.000 1.090 47 F CA -0.005 57.874 58.000 -0.202 0.000 1.408 47 F CB -1.041 37.851 39.000 -0.179 0.000 1.060 47 F HN 0.540 nan 8.300 nan 0.000 0.534 48 I N -3.009 117.457 120.570 -0.174 0.000 3.237 48 I HA 0.683 4.853 4.170 0.000 0.000 0.308 48 I C 0.228 176.345 176.117 -0.002 0.000 1.093 48 I CA -0.778 60.389 61.300 -0.222 0.000 1.001 48 I CB 1.871 39.574 38.000 -0.495 0.000 1.245 48 I HN -0.124 nan 8.210 nan 0.000 0.485 49 T N -2.621 111.879 114.554 -0.089 0.000 2.718 49 T HA 0.721 5.071 4.350 0.000 0.000 0.267 49 T C 0.638 175.162 174.700 -0.294 0.000 0.957 49 T CA -0.340 61.734 62.100 -0.043 0.000 1.025 49 T CB 0.965 69.810 68.868 -0.039 0.000 1.355 49 T HN 1.812 nan 8.240 nan 0.000 0.572 50 G N -0.301 108.365 108.800 -0.222 0.000 2.144 50 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 50 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 50 G C -0.234 174.432 174.900 -0.391 0.000 0.988 50 G CA -0.375 44.539 45.100 -0.310 0.000 0.659 50 G HN 0.634 nan 8.290 nan 0.000 0.522 51 F N 1.047 120.957 119.950 -0.067 0.000 2.380 51 F HA 0.643 5.170 4.527 0.000 0.000 0.321 51 F C 1.091 176.783 175.800 -0.180 0.000 1.103 51 F CA -0.191 57.743 58.000 -0.110 0.000 1.067 51 F CB 1.275 40.239 39.000 -0.060 0.000 1.265 51 F HN -0.083 nan 8.300 nan 0.000 0.517 52 T N 4.171 118.646 114.554 -0.131 0.000 2.743 52 T HA 0.289 4.639 4.350 0.000 0.000 0.292 52 T C -2.537 172.085 174.700 -0.131 0.000 0.972 52 T CA -1.344 60.615 62.100 -0.235 0.000 0.967 52 T CB 0.937 69.502 68.868 -0.504 0.000 0.926 52 T HN 0.224 nan 8.240 nan 0.000 0.459 53 P HA 0.380 nan 4.420 nan 0.000 0.275 53 P C -1.073 176.222 177.300 -0.007 0.000 1.228 53 P CA -0.388 62.697 63.100 -0.026 0.000 0.786 53 P CB 0.991 32.667 31.700 -0.040 0.000 0.927 54 V N 2.802 122.678 119.914 -0.063 0.000 2.733 54 V HA 0.362 4.482 4.120 0.000 0.000 0.306 54 V C -0.010 175.977 176.094 -0.179 0.000 1.084 54 V CA -0.621 61.602 62.300 -0.128 0.000 0.905 54 V CB 2.127 33.733 31.823 -0.362 0.000 1.010 54 V HN 0.536 nan 8.190 nan 0.000 0.424 55 K N 4.854 125.178 120.400 -0.126 0.000 2.274 55 K HA 0.695 5.015 4.320 0.000 0.000 0.262 55 K C -1.307 175.216 176.600 -0.129 0.000 0.961 55 K CA -0.613 55.586 56.287 -0.148 0.000 0.833 55 K CB 1.365 33.800 32.500 -0.109 0.000 1.102 55 K HN 0.690 nan 8.250 nan 0.000 0.436 56 I N 3.520 123.957 120.570 -0.221 0.000 2.388 56 I HA 0.131 4.301 4.170 0.000 0.000 0.281 56 I C -0.528 175.404 176.117 -0.308 0.000 1.046 56 I CA -0.516 60.606 61.300 -0.298 0.000 1.187 56 I CB 1.711 39.426 38.000 -0.474 0.000 1.351 56 I HN 0.464 nan 8.210 nan 0.000 0.472 57 S N 6.998 122.592 115.700 -0.177 0.000 2.452 57 S HA 0.535 5.005 4.470 0.000 0.000 0.284 57 S C -0.025 174.520 174.600 -0.091 0.000 1.171 57 S CA -0.513 57.614 58.200 -0.122 0.000 1.064 57 S CB 0.673 63.844 63.200 -0.048 0.000 0.967 57 S HN 0.360 nan 8.310 nan 0.000 0.484 58 L N 2.399 123.572 121.223 -0.085 0.000 2.343 58 L HA 0.395 4.735 4.340 0.000 0.000 0.275 58 L C 0.282 177.206 176.870 0.089 0.000 1.056 58 L CA -0.721 54.119 54.840 0.000 0.000 0.804 58 L CB 0.862 42.924 42.059 0.004 0.000 1.203 58 L HN 0.488 nan 8.230 nan 0.000 0.440 59 D N 1.518 121.985 120.400 0.111 0.000 2.608 59 D HA 0.100 4.740 4.640 0.000 0.000 0.224 59 D C -0.338 176.048 176.300 0.143 0.000 1.123 59 D CA -0.152 53.914 54.000 0.110 0.000 1.030 59 D CB -0.177 40.670 40.800 0.078 0.000 1.093 59 D HN 0.171 nan 8.370 nan 0.000 0.497 60 F N 2.309 122.282 119.950 0.038 0.000 2.529 60 F HA 0.260 4.787 4.527 0.000 0.000 0.365 60 F C -1.355 174.478 175.800 0.054 0.000 1.102 60 F CA -1.784 56.249 58.000 0.055 0.000 1.271 60 F CB 1.056 40.079 39.000 0.038 0.000 1.120 60 F HN 0.244 nan 8.300 nan 0.000 0.579 61 P HA 0.094 nan 4.420 nan 0.000 0.268 61 P C 0.708 177.857 177.300 -0.250 0.000 1.329 61 P CA 0.409 62.921 63.100 -0.980 0.000 0.899 61 P CB 0.186 31.130 31.700 -1.259 0.000 1.378 62 S N -1.152 114.493 115.700 -0.092 0.000 2.461 62 S HA -0.034 4.436 4.470 0.000 0.000 0.228 62 S C 0.810 175.469 174.600 0.097 0.000 1.005 62 S CA 0.058 58.274 58.200 0.027 0.000 0.942 62 S CB -0.381 62.824 63.200 0.008 0.000 0.776 62 S HN 0.298 nan 8.310 nan 0.000 0.514 63 E N 0.359 120.617 120.200 0.096 0.000 2.158 63 E HA 0.498 4.848 4.350 0.000 0.000 0.271 63 E C -1.370 175.333 176.600 0.171 0.000 0.911 63 E CA -1.084 55.348 56.400 0.053 0.000 0.767 63 E CB 0.919 30.659 29.700 0.067 0.000 1.120 63 E HN 0.550 nan 8.360 nan 0.000 0.405 64 Y N 1.673 122.047 120.300 0.123 0.000 2.588 64 Y HA 0.523 5.073 4.550 -0.000 0.000 0.343 64 Y C -0.690 175.303 175.900 0.155 0.000 1.065 64 Y CA -1.482 56.705 58.100 0.145 0.000 1.038 64 Y CB 0.569 39.111 38.460 0.137 0.000 1.297 64 Y HN 0.288 nan 8.280 nan 0.000 0.467 65 I N 3.199 123.969 120.570 0.332 0.000 2.556 65 I HA 0.081 4.251 4.170 0.000 0.000 0.284 65 I C 0.623 176.942 176.117 0.336 0.000 1.114 65 I CA 0.384 61.863 61.300 0.299 0.000 1.418 65 I CB 0.953 39.159 38.000 0.343 0.000 1.394 65 I HN 0.844 nan 8.210 nan 0.000 0.552 66 M N 3.982 123.728 119.600 0.243 0.000 2.571 66 M HA 0.201 4.681 4.480 0.000 0.000 0.259 66 M C 0.455 176.872 176.300 0.196 0.000 1.205 66 M CA 0.572 56.008 55.300 0.226 0.000 1.138 66 M CB 0.536 33.222 32.600 0.143 0.000 1.329 66 M HN 0.586 nan 8.290 nan 0.000 0.503 67 E N 0.381 120.700 120.200 0.199 0.000 2.343 67 E HA 0.497 4.847 4.350 0.000 0.000 0.278 67 E C -1.801 174.921 176.600 0.202 0.000 0.910 67 E CA -0.574 55.928 56.400 0.171 0.000 0.757 67 E CB 2.900 32.660 29.700 0.100 0.000 1.218 67 E HN -0.120 nan 8.360 nan 0.000 0.435 68 V N 2.995 123.025 119.914 0.192 0.000 2.531 68 V HA 0.588 4.708 4.120 0.000 0.000 0.301 68 V C -0.524 175.590 176.094 0.035 0.000 1.034 68 V CA -0.392 62.007 62.300 0.164 0.000 0.865 68 V CB 1.489 33.554 31.823 0.404 0.000 0.995 68 V HN 0.768 nan 8.190 nan 0.000 0.424 69 S N 2.818 118.397 115.700 -0.202 0.000 2.661 69 S HA 1.046 5.516 4.470 0.000 0.000 0.285 69 S C -0.311 173.820 174.600 -0.781 0.000 1.138 69 S CA -0.129 57.761 58.200 -0.517 0.000 0.855 69 S CB 2.490 65.463 63.200 -0.378 0.000 1.136 69 S HN 1.629 nan 8.310 nan 0.000 0.484 70 G N -0.416 107.603 108.800 -1.302 0.000 2.321 70 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 70 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 70 G C -2.595 171.825 174.900 -0.800 0.000 1.287 70 G CA -0.731 43.866 45.100 -0.838 0.000 0.846 70 G HN 0.663 nan 8.290 nan 0.000 0.508 71 Y N 0.143 120.407 120.300 -0.059 0.000 2.462 71 Y HA 0.654 5.204 4.550 0.000 0.000 0.346 71 Y C 0.564 176.622 175.900 0.263 0.000 0.976 71 Y CA -0.334 57.831 58.100 0.110 0.000 1.044 71 Y CB 2.765 41.240 38.460 0.025 0.000 1.230 71 Y HN 0.694 nan 8.280 nan 0.000 0.455 72 T N -0.433 114.375 114.554 0.423 0.000 2.855 72 T HA 0.925 5.275 4.350 0.000 0.000 0.281 72 T C 0.013 174.837 174.700 0.206 0.000 1.007 72 T CA -0.589 61.684 62.100 0.288 0.000 1.009 72 T CB 1.783 70.787 68.868 0.227 0.000 0.983 72 T HN 0.938 nan 8.240 nan 0.000 0.455 73 G N 1.008 109.891 108.800 0.137 0.000 2.682 73 G HA2 0.488 4.448 3.960 0.000 0.000 0.303 73 G HA3 0.488 4.448 3.960 0.000 0.000 0.303 73 G C -1.709 173.222 174.900 0.051 0.000 1.341 73 G CA -1.107 44.043 45.100 0.083 0.000 0.784 73 G HN 0.847 nan 8.290 nan 0.000 0.497 74 N N -0.815 117.897 118.700 0.019 0.000 2.425 74 N HA 0.554 5.294 4.740 0.000 0.000 0.268 74 N C -1.247 174.241 175.510 -0.038 0.000 0.991 74 N CA -0.338 52.718 53.050 0.010 0.000 0.931 74 N CB 1.819 40.309 38.487 0.006 0.000 1.130 74 N HN 0.192 nan 8.380 nan 0.000 0.493 75 V N 2.406 122.295 119.914 -0.042 0.000 2.524 75 V HA 0.221 4.341 4.120 0.000 0.000 0.297 75 V C 0.229 176.353 176.094 0.050 0.000 1.035 75 V CA -0.621 61.590 62.300 -0.149 0.000 0.867 75 V CB 1.360 32.842 31.823 -0.568 0.000 1.004 75 V HN 0.880 nan 8.190 nan 0.000 0.426 76 S N 3.754 119.498 115.700 0.074 0.000 3.587 76 S HA -0.213 4.257 4.470 0.000 0.000 0.337 76 S C 1.470 176.085 174.600 0.025 0.000 1.119 76 S CA 1.635 59.930 58.200 0.159 0.000 0.976 76 S CB -1.200 62.240 63.200 0.400 0.000 0.922 76 S HN 2.306 nan 8.310 nan 0.000 0.503 77 G N -1.441 107.330 108.800 -0.049 0.000 2.179 77 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 77 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 77 G C -0.216 174.523 174.900 -0.269 0.000 0.977 77 G CA 0.501 45.487 45.100 -0.191 0.000 0.641 77 G HN 0.709 nan 8.290 nan 0.000 0.533 78 Y N -0.325 120.025 120.300 0.083 0.000 2.360 78 Y HA 0.575 5.125 4.550 -0.000 0.000 0.337 78 Y C 0.662 176.616 175.900 0.090 0.000 1.039 78 Y CA -1.034 57.130 58.100 0.107 0.000 1.109 78 Y CB 2.011 40.581 38.460 0.184 0.000 1.201 78 Y HN 0.043 nan 8.280 nan 0.000 0.458 79 V N 5.397 125.455 119.914 0.239 0.000 2.455 79 V HA 0.449 4.569 4.120 0.000 0.000 0.273 79 V C 0.022 176.238 176.094 0.204 0.000 1.045 79 V CA -0.339 62.063 62.300 0.171 0.000 0.976 79 V CB 0.331 32.233 31.823 0.131 0.000 0.993 79 V HN 0.645 nan 8.190 nan 0.000 0.475 80 V N 3.280 123.295 119.914 0.169 0.000 3.182 80 V HA 0.653 4.773 4.120 0.000 0.000 0.308 80 V C -0.471 175.719 176.094 0.160 0.000 1.240 80 V CA -0.977 61.431 62.300 0.179 0.000 1.063 80 V CB 2.142 34.090 31.823 0.208 0.000 1.076 80 V HN 0.310 nan 8.190 nan 0.000 0.446 81 V N 2.391 122.405 119.914 0.167 0.000 2.372 81 V HA 0.371 4.491 4.120 0.000 0.000 0.261 81 V C 1.423 177.606 176.094 0.147 0.000 1.055 81 V CA -0.061 62.353 62.300 0.190 0.000 0.930 81 V CB 0.018 31.929 31.823 0.147 0.000 1.031 81 V HN 0.897 nan 8.190 nan 0.000 0.479 82 R N 2.231 122.823 120.500 0.153 0.000 2.127 82 R HA 0.123 4.463 4.340 0.000 0.000 0.217 82 R C 0.878 177.250 176.300 0.121 0.000 1.074 82 R CA 0.521 56.677 56.100 0.095 0.000 0.991 82 R CB 0.281 30.613 30.300 0.054 0.000 0.895 82 R HN 0.577 nan 8.270 nan 0.000 0.450 83 S N -0.163 115.636 115.700 0.164 0.000 2.569 83 S HA 0.590 5.060 4.470 0.000 0.000 0.280 83 S C -1.891 172.744 174.600 0.058 0.000 1.111 83 S CA -0.740 57.530 58.200 0.117 0.000 0.887 83 S CB 1.400 64.695 63.200 0.158 0.000 1.095 83 S HN -0.019 nan 8.310 nan 0.000 0.476 84 L N 2.328 123.539 121.223 -0.019 0.000 2.445 84 L HA 0.726 5.066 4.340 0.000 0.000 0.262 84 L C -0.902 175.830 176.870 -0.229 0.000 0.974 84 L CA 0.118 54.867 54.840 -0.152 0.000 0.822 84 L CB 2.218 44.196 42.059 -0.135 0.000 1.339 84 L HN 0.807 nan 8.230 nan 0.000 0.409 85 T N 3.536 117.840 114.554 -0.417 0.000 2.991 85 T HA 0.602 4.952 4.350 0.000 0.000 0.303 85 T C -1.205 173.255 174.700 -0.401 0.000 1.015 85 T CA -0.177 61.725 62.100 -0.329 0.000 1.007 85 T CB 0.729 69.458 68.868 -0.232 0.000 1.034 85 T HN 0.122 nan 8.240 nan 0.000 0.446 86 F N 2.620 122.672 119.950 0.171 0.000 2.402 86 F HA 0.511 5.038 4.527 0.000 0.000 0.355 86 F C 0.491 176.440 175.800 0.249 0.000 1.123 86 F CA -0.984 57.149 58.000 0.221 0.000 1.021 86 F CB 1.454 40.590 39.000 0.228 0.000 1.160 86 F HN 0.229 nan 8.300 nan 0.000 0.451 87 K N 3.196 123.784 120.400 0.313 0.000 2.293 87 K HA 0.454 4.774 4.320 0.000 0.000 0.267 87 K C 0.016 176.747 176.600 0.218 0.000 1.010 87 K CA -0.334 56.083 56.287 0.217 0.000 0.875 87 K CB 0.986 33.548 32.500 0.103 0.000 1.106 87 K HN 0.797 nan 8.250 nan 0.000 0.450 88 T N -0.073 114.609 114.554 0.213 0.000 2.892 88 T HA 0.158 4.508 4.350 0.000 0.000 0.280 88 T C 1.126 175.809 174.700 -0.029 0.000 1.004 88 T CA -0.613 61.548 62.100 0.102 0.000 0.950 88 T CB 0.658 69.619 68.868 0.154 0.000 1.309 88 T HN 0.655 nan 8.240 nan 0.000 0.592 89 N N -0.266 118.311 118.700 -0.206 0.000 2.461 89 N HA 0.028 4.768 4.740 0.000 0.000 0.188 89 N C 0.918 176.363 175.510 -0.109 0.000 1.134 89 N CA 0.250 53.170 53.050 -0.215 0.000 0.878 89 N CB -0.046 38.171 38.487 -0.450 0.000 0.972 89 N HN 0.646 nan 8.380 nan 0.000 0.456 90 K N -0.801 119.565 120.400 -0.057 0.000 2.462 90 K HA 0.270 4.590 4.320 0.000 0.000 0.201 90 K C 0.257 176.838 176.600 -0.032 0.000 1.268 90 K CA 0.236 56.508 56.287 -0.025 0.000 0.933 90 K CB 1.178 33.681 32.500 0.005 0.000 1.162 90 K HN -0.030 nan 8.250 nan 0.000 0.527 91 K N 0.190 120.573 120.400 -0.028 0.000 2.533 91 K HA 0.321 4.641 4.320 0.000 0.000 0.284 91 K C -1.453 175.045 176.600 -0.170 0.000 1.025 91 K CA -0.520 55.664 56.287 -0.171 0.000 0.900 91 K CB 2.570 34.820 32.500 -0.416 0.000 1.519 91 K HN -0.222 nan 8.250 nan 0.000 0.432 92 T N 1.512 115.892 114.554 -0.290 0.000 2.792 92 T HA 0.440 4.790 4.350 0.000 0.000 0.280 92 T C -1.465 173.056 174.700 -0.297 0.000 0.990 92 T CA -0.454 61.554 62.100 -0.152 0.000 0.960 92 T CB 0.224 69.028 68.868 -0.105 0.000 0.939 92 T HN 0.253 nan 8.240 nan 0.000 0.439 93 Y N 2.089 122.427 120.300 0.063 0.000 2.369 93 Y HA 0.621 5.171 4.550 0.000 0.000 0.337 93 Y C 0.996 176.781 175.900 -0.191 0.000 0.961 93 Y CA -0.120 58.032 58.100 0.087 0.000 1.186 93 Y CB 1.287 39.938 38.460 0.318 0.000 1.139 93 Y HN 1.090 nan 8.280 nan 0.000 0.494 94 G N 3.484 111.968 108.800 -0.527 0.000 2.352 94 G HA2 -0.070 3.890 3.960 0.000 0.000 0.324 94 G HA3 -0.070 3.890 3.960 0.000 0.000 0.324 94 G C -2.945 171.658 174.900 -0.496 0.000 1.249 94 G CA -1.346 43.121 45.100 -1.055 0.000 1.053 94 G HN 0.475 nan 8.290 nan 0.000 0.492 95 P HA 0.467 nan 4.420 nan 0.000 0.269 95 P C -1.447 175.502 177.300 -0.584 0.000 1.215 95 P CA 0.241 63.092 63.100 -0.414 0.000 0.780 95 P CB 0.388 31.976 31.700 -0.188 0.000 0.898 96 Y N 0.166 120.325 120.300 -0.234 0.000 2.376 96 Y HA 0.558 5.108 4.550 0.000 0.000 0.340 96 Y C 1.202 176.876 175.900 -0.376 0.000 0.965 96 Y CA 0.469 58.247 58.100 -0.537 0.000 1.078 96 Y CB 1.798 39.955 38.460 -0.506 0.000 1.193 96 Y HN 0.953 nan 8.280 nan 0.000 0.452 97 G N 0.378 109.041 108.800 -0.229 0.000 2.548 97 G HA2 -0.076 3.884 3.960 0.000 0.000 0.208 97 G HA3 -0.076 3.884 3.960 0.000 0.000 0.208 97 G C -1.770 173.180 174.900 0.084 0.000 1.308 97 G CA -0.877 44.304 45.100 0.135 0.000 0.924 97 G HN 0.562 nan 8.290 nan 0.000 0.540 98 V N 1.462 121.417 119.914 0.068 0.000 2.385 98 V HA 0.488 4.608 4.120 0.000 0.000 0.269 98 V C 1.346 177.383 176.094 -0.096 0.000 1.043 98 V CA 0.563 62.856 62.300 -0.011 0.000 0.906 98 V CB 0.997 32.805 31.823 -0.026 0.000 0.995 98 V HN 1.423 nan 8.190 nan 0.000 0.467 99 T N 0.973 115.418 114.554 -0.182 0.000 4.309 99 T HA 0.278 4.628 4.350 0.000 0.000 0.242 99 T C 0.175 174.363 174.700 -0.853 0.000 1.142 99 T CA -0.158 61.664 62.100 -0.463 0.000 1.042 99 T CB -0.093 68.621 68.868 -0.257 0.000 1.366 99 T HN 0.507 nan 8.240 nan 0.000 0.942 100 S N 0.423 115.722 115.700 -0.668 0.000 2.548 100 S HA 0.814 5.284 4.470 0.000 0.000 0.276 100 S C 0.166 174.627 174.600 -0.232 0.000 1.129 100 S CA 0.386 58.309 58.200 -0.461 0.000 0.931 100 S CB 1.155 64.221 63.200 -0.223 0.000 1.068 100 S HN 1.349 nan 8.310 nan 0.000 0.480 101 G N 2.149 110.899 108.800 -0.084 0.000 2.250 101 G HA2 0.092 4.052 3.960 0.000 0.000 0.196 101 G HA3 0.092 4.052 3.960 0.000 0.000 0.196 101 G C -0.584 174.462 174.900 0.243 0.000 1.308 101 G CA -0.057 45.102 45.100 0.099 0.000 1.207 101 G HN 1.468 nan 8.290 nan 0.000 0.505 102 T N 1.145 115.860 114.554 0.269 0.000 2.795 102 T HA 0.736 5.086 4.350 0.000 0.000 0.282 102 T C -2.505 172.334 174.700 0.232 0.000 0.980 102 T CA -1.229 61.010 62.100 0.232 0.000 1.012 102 T CB 2.413 71.367 68.868 0.144 0.000 0.936 102 T HN 0.588 nan 8.240 nan 0.000 0.457 103 P HA 0.482 nan 4.420 nan 0.000 0.276 103 P C -1.058 176.190 177.300 -0.087 0.000 1.244 103 P CA -0.547 62.333 63.100 -0.368 0.000 0.801 103 P CB 0.580 31.996 31.700 -0.474 0.000 1.006 104 F N -0.628 119.192 119.950 -0.217 0.000 2.619 104 F HA 0.625 5.152 4.527 -0.000 0.000 0.308 104 F C -1.450 174.292 175.800 -0.095 0.000 1.097 104 F CA -1.046 56.893 58.000 -0.102 0.000 0.953 104 F CB 1.589 40.566 39.000 -0.039 0.000 1.287 104 F HN 0.494 nan 8.300 nan 0.000 0.446 105 N N 2.394 121.122 118.700 0.046 0.000 2.308 105 N HA 0.625 5.365 4.740 0.000 0.000 0.283 105 N C -2.518 173.064 175.510 0.120 0.000 1.105 105 N CA -1.051 51.991 53.050 -0.013 0.000 0.840 105 N CB 2.750 41.172 38.487 -0.109 0.000 1.633 105 N HN 0.871 nan 8.380 nan 0.000 0.476 106 L N 1.682 122.990 121.223 0.141 0.000 2.401 106 L HA 0.619 4.959 4.340 0.000 0.000 0.263 106 L C -2.956 173.986 176.870 0.119 0.000 1.004 106 L CA -1.558 53.365 54.840 0.139 0.000 0.881 106 L CB 1.261 43.428 42.059 0.180 0.000 1.219 106 L HN 0.523 nan 8.230 nan 0.000 0.441 107 P HA 0.486 nan 4.420 nan 0.000 0.292 107 P C -1.028 176.327 177.300 0.091 0.000 1.283 107 P CA -0.190 62.961 63.100 0.085 0.000 0.835 107 P CB 1.338 33.072 31.700 0.057 0.000 1.017 108 I N 2.225 122.861 120.570 0.109 0.000 2.411 108 I HA 0.248 4.418 4.170 0.000 0.000 0.284 108 I C 1.174 177.351 176.117 0.099 0.000 1.012 108 I CA -0.347 61.016 61.300 0.105 0.000 1.119 108 I CB 1.766 39.844 38.000 0.131 0.000 1.261 108 I HN 0.339 nan 8.210 nan 0.000 0.448 109 E N 3.370 123.614 120.200 0.073 0.000 2.046 109 E HA -0.028 4.322 4.350 0.000 0.000 0.190 109 E C 0.537 177.175 176.600 0.063 0.000 0.982 109 E CA 0.878 57.318 56.400 0.066 0.000 0.800 109 E CB 0.275 30.003 29.700 0.046 0.000 0.756 109 E HN 0.478 nan 8.360 nan 0.000 0.449 110 N N -0.381 118.348 118.700 0.049 0.000 2.430 110 N HA 0.345 5.085 4.740 0.000 0.000 0.290 110 N C -0.848 174.677 175.510 0.026 0.000 1.063 110 N CA 0.390 53.458 53.050 0.031 0.000 0.883 110 N CB 1.900 40.399 38.487 0.020 0.000 1.465 110 N HN 0.222 nan 8.380 nan 0.000 0.493 111 G N 1.398 110.205 108.800 0.011 0.000 2.347 111 G HA2 0.138 4.098 3.960 0.000 0.000 0.477 111 G HA3 0.138 4.098 3.960 0.000 0.000 0.477 111 G C -2.081 172.830 174.900 0.017 0.000 1.349 111 G CA -0.875 44.232 45.100 0.012 0.000 1.000 111 G HN 0.451 nan 8.290 nan 0.000 0.605 112 L N -0.427 120.816 121.223 0.033 0.000 2.393 112 L HA 0.637 4.977 4.340 0.000 0.000 0.260 112 L C 0.019 176.945 176.870 0.093 0.000 1.002 112 L CA -1.074 53.805 54.840 0.064 0.000 0.818 112 L CB 2.412 44.496 42.059 0.041 0.000 1.369 112 L HN 0.538 nan 8.230 nan 0.000 0.412 113 I N 2.290 122.935 120.570 0.124 0.000 2.352 113 I HA 0.091 4.261 4.170 0.000 0.000 0.290 113 I C 0.825 176.997 176.117 0.091 0.000 1.036 113 I CA -0.199 61.152 61.300 0.085 0.000 1.336 113 I CB 1.343 39.398 38.000 0.092 0.000 1.407 113 I HN 0.448 nan 8.210 nan 0.000 0.497 114 V N 2.471 122.442 119.914 0.095 0.000 3.380 114 V HA 0.651 4.771 4.120 0.000 0.000 0.307 114 V C 0.457 176.649 176.094 0.163 0.000 1.434 114 V CA -0.013 62.374 62.300 0.146 0.000 1.075 114 V CB -0.006 31.876 31.823 0.099 0.000 0.954 114 V HN 0.820 nan 8.190 nan 0.000 0.444 115 G N -0.360 108.501 108.800 0.101 0.000 2.556 115 G HA2 0.577 4.537 3.960 0.000 0.000 0.294 115 G HA3 0.577 4.537 3.960 0.000 0.000 0.294 115 G C -1.875 173.140 174.900 0.192 0.000 1.516 115 G CA -0.571 44.620 45.100 0.153 0.000 0.824 115 G HN 0.044 nan 8.290 nan 0.000 0.535 116 F N 0.349 120.726 119.950 0.712 0.000 2.561 116 F HA 0.813 5.340 4.527 0.000 0.000 0.321 116 F C 0.401 176.576 175.800 0.625 0.000 1.065 116 F CA -0.647 57.782 58.000 0.715 0.000 0.934 116 F CB 2.992 42.508 39.000 0.860 0.000 1.215 116 F HN 0.666 nan 8.300 nan 0.000 0.471 117 K N 0.630 121.346 120.400 0.527 0.000 2.546 117 K HA 0.932 5.252 4.320 0.000 0.000 0.264 117 K C -0.925 175.347 176.600 -0.546 0.000 0.937 117 K CA -1.004 55.221 56.287 -0.103 0.000 0.833 117 K CB 2.507 35.048 32.500 0.068 0.000 1.378 117 K HN 0.860 nan 8.250 nan 0.000 0.432 118 G N 0.102 108.016 108.800 -1.475 0.000 2.393 118 G HA2 0.433 4.393 3.960 0.000 0.000 0.264 118 G HA3 0.433 4.393 3.960 0.000 0.000 0.264 118 G C -1.664 172.627 174.900 -1.015 0.000 1.221 118 G CA -0.226 44.317 45.100 -0.929 0.000 0.912 118 G HN 0.717 nan 8.290 nan 0.000 0.483 119 S N -1.062 114.174 115.700 -0.772 0.000 2.533 119 S HA 0.761 5.231 4.470 0.000 0.000 0.271 119 S C -1.622 172.847 174.600 -0.218 0.000 1.143 119 S CA -0.629 57.282 58.200 -0.481 0.000 0.891 119 S CB 1.216 63.916 63.200 -0.833 0.000 1.105 119 S HN 0.743 nan 8.310 nan 0.000 0.468 120 I N 3.609 124.108 120.570 -0.117 0.000 2.548 120 I HA 0.498 4.668 4.170 0.000 0.000 0.287 120 I C 0.732 176.529 176.117 -0.533 0.000 1.103 120 I CA -0.685 60.486 61.300 -0.216 0.000 1.049 120 I CB 1.958 39.880 38.000 -0.130 0.000 1.232 120 I HN 0.799 nan 8.210 nan 0.000 0.429 121 G N 3.405 111.804 108.800 -0.669 0.000 3.157 121 G HA2 0.084 4.044 3.960 0.000 0.000 0.206 121 G HA3 0.084 4.044 3.960 0.000 0.000 0.206 121 G C 0.369 174.679 174.900 -0.983 0.000 1.903 121 G CA 0.408 44.725 45.100 -1.304 0.000 0.771 121 G HN 0.419 nan 8.290 nan 0.000 0.750 122 Y N -0.515 119.265 120.300 -0.867 0.000 2.337 122 Y HA 0.224 4.774 4.550 0.000 0.000 0.293 122 Y C 0.816 176.098 175.900 -1.030 0.000 1.123 122 Y CA -0.248 57.257 58.100 -0.993 0.000 1.201 122 Y CB 0.180 37.662 38.460 -1.628 0.000 1.011 122 Y HN 0.166 nan 8.280 nan 0.000 0.545 123 W N -1.683 119.631 121.300 0.025 0.000 3.040 123 W HA 0.368 5.028 4.660 0.000 0.000 0.344 123 W C -1.049 175.404 176.519 -0.111 0.000 1.201 123 W CA -1.793 55.543 57.345 -0.015 0.000 1.119 123 W CB 0.660 30.174 29.460 0.090 0.000 1.478 123 W HN -0.476 nan 8.180 nan 0.000 0.586 124 L N 3.010 124.321 121.223 0.146 0.000 2.485 124 L HA 0.078 4.418 4.340 0.000 0.000 0.279 124 L C 1.069 177.970 176.870 0.051 0.000 1.124 124 L CA 0.854 55.704 54.840 0.017 0.000 0.888 124 L CB -0.297 41.741 42.059 -0.036 0.000 1.217 124 L HN 0.246 nan 8.230 nan 0.000 0.464 125 D N 4.517 124.888 120.400 -0.049 0.000 2.097 125 D HA -0.099 4.541 4.640 0.000 0.000 0.197 125 D C -0.236 176.136 176.300 0.120 0.000 0.984 125 D CA 1.948 55.955 54.000 0.011 0.000 0.826 125 D CB 0.026 40.773 40.800 -0.089 0.000 0.973 125 D HN 0.629 nan 8.370 nan 0.000 0.460 126 Y N -1.508 118.848 120.300 0.092 0.000 2.741 126 Y HA 0.466 5.016 4.550 0.000 0.000 0.339 126 Y C -1.584 174.424 175.900 0.180 0.000 1.226 126 Y CA -2.164 56.001 58.100 0.108 0.000 1.072 126 Y CB 0.473 38.935 38.460 0.004 0.000 1.331 126 Y HN -0.125 nan 8.280 nan 0.000 0.453 127 F N -1.056 118.980 119.950 0.144 0.000 2.693 127 F HA 0.909 5.436 4.527 0.000 0.000 0.309 127 F C -1.557 174.282 175.800 0.065 0.000 1.129 127 F CA -1.321 56.711 58.000 0.053 0.000 0.948 127 F CB 1.587 40.571 39.000 -0.026 0.000 1.315 127 F HN 0.612 nan 8.300 nan 0.000 0.447 128 S N 1.846 117.482 115.700 -0.106 0.000 2.627 128 S HA 0.856 5.326 4.470 0.000 0.000 0.283 128 S C -1.115 173.477 174.600 -0.014 0.000 1.127 128 S CA -0.911 57.143 58.200 -0.244 0.000 0.863 128 S CB 2.018 65.096 63.200 -0.204 0.000 1.121 128 S HN 0.693 nan 8.310 nan 0.000 0.479 129 M N 1.674 121.219 119.600 -0.091 0.000 2.518 129 M HA 0.478 4.958 4.480 0.000 0.000 0.300 129 M C -1.803 174.455 176.300 -0.070 0.000 1.175 129 M CA -0.536 54.761 55.300 -0.005 0.000 0.890 129 M CB 1.714 34.328 32.600 0.024 0.000 1.710 129 M HN 0.577 nan 8.290 nan 0.000 0.453 130 Y N 2.107 122.358 120.300 -0.082 0.000 2.316 130 Y HA 0.487 5.037 4.550 0.000 0.000 0.331 130 Y C -0.543 175.332 175.900 -0.042 0.000 1.083 130 Y CA -0.454 57.616 58.100 -0.049 0.000 1.206 130 Y CB 0.642 39.083 38.460 -0.032 0.000 1.195 130 Y HN 0.376 nan 8.280 nan 0.000 0.497 131 L N 2.487 123.769 121.223 0.098 0.000 2.334 131 L HA 0.687 5.027 4.340 0.000 0.000 0.276 131 L C -0.180 176.728 176.870 0.064 0.000 1.014 131 L CA -0.502 54.379 54.840 0.067 0.000 0.815 131 L CB 1.886 43.964 42.059 0.033 0.000 1.268 131 L HN 0.637 nan 8.230 nan 0.000 0.428 132 S N 1.765 117.497 115.700 0.053 0.000 2.565 132 S HA 0.721 5.191 4.470 0.000 0.000 0.269 132 S C -0.854 173.759 174.600 0.022 0.000 1.153 132 S CA -0.626 57.596 58.200 0.036 0.000 0.835 132 S CB 0.852 64.075 63.200 0.039 0.000 1.122 132 S HN 0.455 nan 8.310 nan 0.000 0.462 133 L N 0.000 121.229 121.223 0.011 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502