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 1kuj_1_G 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 3.680 3.960 -0.467 0.000 0.244 1 G C 0.000 174.948 174.900 0.081 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 2 K N 0.417 120.866 120.400 0.083 0.000 2.234 2 K HA 0.663 4.703 4.320 -0.467 0.000 0.277 2 K C 0.404 177.077 176.600 0.122 0.000 1.038 2 K CA -0.252 56.146 56.287 0.185 0.000 0.888 2 K CB 1.081 33.770 32.500 0.315 0.000 1.091 2 K HN 0.811 nan 8.250 nan 0.000 0.467 3 A N 4.168 127.052 122.820 0.105 0.000 2.407 3 A HA 0.427 4.467 4.320 -0.467 0.000 0.248 3 A C -0.541 177.122 177.584 0.133 0.000 1.082 3 A CA -0.291 51.774 52.037 0.048 0.000 0.785 3 A CB -0.151 18.885 19.000 0.060 0.000 1.020 3 A HN 0.735 nan 8.150 nan 0.000 0.489 4 F N -0.447 119.467 119.950 -0.059 0.000 2.613 4 F HA 0.752 5.019 4.527 -0.433 0.000 0.310 4 F C -1.130 174.660 175.800 -0.017 0.000 1.085 4 F CA -1.218 56.717 58.000 -0.110 0.000 0.945 4 F CB 2.034 40.729 39.000 -0.509 0.000 1.298 4 F HN 0.382 nan 8.300 nan 0.000 0.455 5 D N 2.227 122.757 120.400 0.216 0.000 2.323 5 D HA 0.199 4.559 4.640 -0.467 0.000 0.242 5 D C -0.294 176.212 176.300 0.343 0.000 1.347 5 D CA -0.216 53.916 54.000 0.221 0.000 0.988 5 D CB 1.029 41.923 40.800 0.156 0.000 1.314 5 D HN 0.613 nan 8.370 nan 0.000 0.564 6 D N 1.990 122.686 120.400 0.494 0.000 2.219 6 D HA 0.137 4.497 4.640 -0.467 0.000 0.205 6 D C 1.376 177.778 176.300 0.171 0.000 0.970 6 D CA 1.599 55.882 54.000 0.471 0.000 0.851 6 D CB 0.041 41.232 40.800 0.651 0.000 0.943 6 D HN 0.752 nan 8.370 nan 0.000 0.488 7 G N -0.072 108.654 108.800 -0.123 0.000 2.660 7 G HA2 0.116 3.796 3.960 -0.467 0.000 0.247 7 G HA3 0.116 3.796 3.960 -0.467 0.000 0.247 7 G C -0.482 173.707 174.900 -1.185 0.000 1.328 7 G CA -0.331 44.366 45.100 -0.671 0.000 0.884 7 G HN 0.515 nan 8.290 nan 0.000 0.531 8 A N -0.734 121.359 122.820 -1.213 0.000 2.303 8 A HA 0.974 5.014 4.320 -0.467 0.000 0.317 8 A C -0.442 176.452 177.584 -1.150 0.000 1.149 8 A CA -0.056 51.435 52.037 -0.910 0.000 0.822 8 A CB 0.798 19.503 19.000 -0.492 0.000 1.131 8 A HN 1.359 nan 8.150 nan 0.000 0.493 9 F N -0.926 118.799 119.950 -0.375 0.000 2.922 9 F HA 0.459 4.701 4.527 -0.475 0.000 0.345 9 F C 1.530 177.274 175.800 -0.093 0.000 1.209 9 F CA -0.206 57.625 58.000 -0.281 0.000 1.018 9 F CB 0.982 39.759 39.000 -0.371 0.000 1.472 9 F HN 0.445 nan 8.300 nan 0.000 0.521 10 T N -0.536 114.140 114.554 0.202 0.000 3.054 10 T HA 0.477 4.547 4.350 -0.467 0.000 0.259 10 T C 0.421 175.274 174.700 0.255 0.000 1.092 10 T CA 0.845 63.053 62.100 0.180 0.000 1.121 10 T CB 0.065 69.044 68.868 0.185 0.000 0.912 10 T HN 0.862 nan 8.240 nan 0.000 0.489 11 G N 0.252 109.219 108.800 0.278 0.000 2.321 11 G HA2 0.521 4.201 3.960 -0.467 0.000 0.296 11 G HA3 0.521 4.201 3.960 -0.467 0.000 0.296 11 G C -2.194 172.829 174.900 0.205 0.000 1.287 11 G CA -1.022 44.271 45.100 0.321 0.000 0.846 11 G HN 0.204 nan 8.290 nan 0.000 0.508 12 I N 0.290 120.953 120.570 0.155 0.000 2.436 12 I HA 0.466 4.356 4.170 -0.467 0.000 0.289 12 I C 0.939 176.964 176.117 -0.155 0.000 1.010 12 I CA -0.729 60.570 61.300 -0.002 0.000 1.098 12 I CB 2.524 40.596 38.000 0.121 0.000 1.266 12 I HN 0.587 nan 8.210 nan 0.000 0.434 13 R N 2.592 122.901 120.500 -0.320 0.000 2.167 13 R HA 0.268 4.328 4.340 -0.467 0.000 0.201 13 R C 0.146 176.312 176.300 -0.223 0.000 1.024 13 R CA 0.335 56.264 56.100 -0.285 0.000 1.053 13 R CB 0.741 30.824 30.300 -0.362 0.000 0.987 13 R HN 0.608 nan 8.270 nan 0.000 0.493 14 E N 0.282 120.293 120.200 -0.314 0.000 2.363 14 E HA 0.319 4.389 4.350 -0.467 0.000 0.281 14 E C -1.579 174.733 176.600 -0.479 0.000 0.953 14 E CA -0.468 55.724 56.400 -0.348 0.000 0.778 14 E CB 1.775 31.301 29.700 -0.290 0.000 1.220 14 E HN -0.047 nan 8.360 nan 0.000 0.431 15 I N 3.250 123.493 120.570 -0.546 0.000 2.436 15 I HA 0.367 4.257 4.170 -0.467 0.000 0.289 15 I C -0.719 175.018 176.117 -0.633 0.000 1.010 15 I CA -0.907 59.963 61.300 -0.717 0.000 1.098 15 I CB 1.716 39.183 38.000 -0.889 0.000 1.266 15 I HN 0.335 nan 8.210 nan 0.000 0.434 16 N N 7.747 126.054 118.700 -0.654 0.000 2.479 16 N HA 0.536 4.996 4.740 -0.467 0.000 0.261 16 N C -1.101 174.105 175.510 -0.506 0.000 0.979 16 N CA -0.433 52.322 53.050 -0.491 0.000 0.930 16 N CB 2.205 40.458 38.487 -0.390 0.000 1.172 16 N HN 0.376 nan 8.380 nan 0.000 0.499 17 L N -0.375 120.619 121.223 -0.382 0.000 2.277 17 L HA 0.868 4.928 4.340 -0.467 0.000 0.254 17 L C 0.074 176.862 176.870 -0.137 0.000 1.044 17 L CA -0.906 53.794 54.840 -0.233 0.000 0.842 17 L CB 1.541 43.551 42.059 -0.083 0.000 1.422 17 L HN 0.363 nan 8.230 nan 0.000 0.422 18 S N -0.652 115.001 115.700 -0.078 0.000 2.595 18 S HA 0.909 5.099 4.470 -0.467 0.000 0.281 18 S C -1.183 173.478 174.600 0.101 0.000 1.117 18 S CA -0.433 57.753 58.200 -0.022 0.000 0.873 18 S CB 1.593 64.730 63.200 -0.105 0.000 1.108 18 S HN 1.383 nan 8.310 nan 0.000 0.477 19 Y N -0.530 119.868 120.300 0.163 0.000 2.670 19 Y HA 0.786 5.056 4.550 -0.467 0.000 0.334 19 Y C -1.470 174.713 175.900 0.471 0.000 1.185 19 Y CA -1.122 57.165 58.100 0.311 0.000 1.053 19 Y CB 1.109 39.712 38.460 0.238 0.000 1.298 19 Y HN 0.761 nan 8.280 nan 0.000 0.459 20 N N 1.179 120.144 118.700 0.443 0.000 2.430 20 N HA 0.258 4.718 4.740 -0.467 0.000 0.290 20 N C -0.500 175.165 175.510 0.258 0.000 1.063 20 N CA -0.633 52.526 53.050 0.181 0.000 0.883 20 N CB 2.158 40.699 38.487 0.090 0.000 1.465 20 N HN 0.889 nan 8.380 nan 0.000 0.493 21 K N 1.613 122.154 120.400 0.236 0.000 2.281 21 K HA -0.106 3.934 4.320 -0.467 0.000 0.203 21 K C 0.735 177.388 176.600 0.088 0.000 1.046 21 K CA 1.274 57.681 56.287 0.202 0.000 0.938 21 K CB 0.381 32.986 32.500 0.174 0.000 0.737 21 K HN 0.623 nan 8.250 nan 0.000 0.458 22 E N -0.114 120.118 120.200 0.052 0.000 2.216 22 E HA -0.096 3.974 4.350 -0.467 0.000 0.192 22 E C 1.681 178.261 176.600 -0.033 0.000 0.988 22 E CA 1.479 57.885 56.400 0.009 0.000 0.834 22 E CB 0.220 29.923 29.700 0.006 0.000 0.772 22 E HN 0.466 nan 8.360 nan 0.000 0.479 23 T N -2.004 112.528 114.554 -0.037 0.000 3.330 23 T HA 0.653 4.723 4.350 -0.467 0.000 0.185 23 T C 0.489 175.056 174.700 -0.222 0.000 0.874 23 T CA 0.085 62.051 62.100 -0.224 0.000 1.268 23 T CB 0.423 69.099 68.868 -0.320 0.000 1.866 23 T HN 0.099 nan 8.240 nan 0.000 0.395 24 A N -0.197 122.546 122.820 -0.128 0.000 2.594 24 A HA 0.648 4.688 4.320 -0.467 0.000 0.307 24 A C -1.316 176.467 177.584 0.331 0.000 1.203 24 A CA -0.892 51.174 52.037 0.048 0.000 0.644 24 A CB 0.112 19.055 19.000 -0.095 0.000 1.349 24 A HN 0.505 nan 8.150 nan 0.000 0.510 25 I N 1.271 122.011 120.570 0.283 0.000 2.692 25 I HA 0.292 4.182 4.170 -0.467 0.000 0.284 25 I C 1.290 177.490 176.117 0.138 0.000 1.159 25 I CA 1.373 62.814 61.300 0.236 0.000 1.423 25 I CB 0.292 38.382 38.000 0.149 0.000 1.380 25 I HN 0.881 nan 8.210 nan 0.000 0.580 26 G N 5.594 114.234 108.800 -0.268 0.000 2.508 26 G HA2 0.090 3.770 3.960 -0.467 0.000 0.217 26 G HA3 0.090 3.770 3.960 -0.467 0.000 0.217 26 G C -0.068 174.524 174.900 -0.514 0.000 2.004 26 G CA -0.085 44.470 45.100 -0.908 0.000 0.750 26 G HN 0.529 nan 8.290 nan 0.000 0.730 27 D N -0.148 119.948 120.400 -0.506 0.000 2.344 27 D HA 0.516 4.876 4.640 -0.467 0.000 0.244 27 D C -1.410 174.838 176.300 -0.086 0.000 1.134 27 D CA 0.306 54.154 54.000 -0.253 0.000 0.930 27 D CB 2.037 42.694 40.800 -0.238 0.000 1.175 27 D HN 0.024 nan 8.370 nan 0.000 0.437 28 F N 0.909 120.697 119.950 -0.270 0.000 2.651 28 F HA 0.197 4.448 4.527 -0.461 0.000 0.329 28 F C -1.290 174.324 175.800 -0.309 0.000 1.186 28 F CA -0.478 57.354 58.000 -0.281 0.000 1.046 28 F CB 1.515 40.365 39.000 -0.249 0.000 1.296 28 F HN 0.022 nan 8.300 nan 0.000 0.497 29 Q N 5.040 124.335 119.800 -0.841 0.000 2.340 29 Q HA 0.683 4.743 4.340 -0.467 0.000 0.276 29 Q C -2.247 173.265 176.000 -0.814 0.000 1.048 29 Q CA -0.629 54.782 55.803 -0.653 0.000 0.832 29 Q CB 2.907 31.355 28.738 -0.483 0.000 1.373 29 Q HN 0.561 nan 8.270 nan 0.000 0.409 30 V N 2.419 121.960 119.914 -0.622 0.000 2.638 30 V HA 0.455 4.295 4.120 -0.467 0.000 0.306 30 V C -0.382 175.319 176.094 -0.655 0.000 1.052 30 V CA -0.813 61.023 62.300 -0.773 0.000 0.885 30 V CB 2.134 33.325 31.823 -1.053 0.000 0.999 30 V HN 0.584 nan 8.190 nan 0.000 0.424 31 V N 5.519 125.090 119.914 -0.571 0.000 2.348 31 V HA 0.402 4.242 4.120 -0.467 0.000 0.270 31 V C -0.532 175.290 176.094 -0.453 0.000 1.037 31 V CA -0.368 61.701 62.300 -0.385 0.000 0.872 31 V CB 0.279 31.924 31.823 -0.296 0.000 1.002 31 V HN 0.717 nan 8.190 nan 0.000 0.464 32 Y N 2.107 122.233 120.300 -0.290 0.000 2.480 32 Y HA 0.468 4.737 4.550 -0.469 0.000 0.323 32 Y C 0.439 176.167 175.900 -0.285 0.000 1.267 32 Y CA -0.860 57.034 58.100 -0.345 0.000 1.336 32 Y CB 0.872 38.902 38.460 -0.716 0.000 1.361 32 Y HN 0.603 nan 8.280 nan 0.000 0.518 33 D N 0.716 121.055 120.400 -0.102 0.000 2.193 33 D HA 0.365 4.725 4.640 -0.467 0.000 0.244 33 D C -1.681 174.677 176.300 0.097 0.000 1.064 33 D CA -0.421 53.485 54.000 -0.156 0.000 0.845 33 D CB 0.991 41.521 40.800 -0.450 0.000 1.148 33 D HN 0.352 nan 8.370 nan 0.000 0.464 34 L N 4.116 125.422 121.223 0.138 0.000 2.366 34 L HA 0.440 4.500 4.340 -0.467 0.000 0.266 34 L C -0.606 176.344 176.870 0.134 0.000 1.010 34 L CA -0.259 54.689 54.840 0.180 0.000 0.879 34 L CB -0.128 42.076 42.059 0.242 0.000 1.228 34 L HN 0.678 nan 8.230 nan 0.000 0.439 35 N N 3.998 122.773 118.700 0.124 0.000 2.725 35 N HA -0.209 4.251 4.740 -0.467 0.000 0.251 35 N C 0.964 176.546 175.510 0.120 0.000 1.031 35 N CA 0.817 53.933 53.050 0.109 0.000 0.720 35 N CB -1.005 37.526 38.487 0.075 0.000 0.930 35 N HN 1.154 nan 8.380 nan 0.000 0.543 36 G N -2.403 106.494 108.800 0.161 0.000 2.213 36 G HA2 -0.300 3.380 3.960 -0.467 0.000 0.236 36 G HA3 -0.300 3.380 3.960 -0.467 0.000 0.236 36 G C 0.043 175.018 174.900 0.125 0.000 0.991 36 G CA 0.271 45.471 45.100 0.166 0.000 0.629 36 G HN 0.490 nan 8.290 nan 0.000 0.517 37 S N 2.063 117.822 115.700 0.099 0.000 2.509 37 S HA 0.667 4.857 4.470 -0.467 0.000 0.297 37 S C -2.611 172.019 174.600 0.050 0.000 1.118 37 S CA -1.064 57.180 58.200 0.073 0.000 1.074 37 S CB 2.496 65.745 63.200 0.082 0.000 1.038 37 S HN 0.153 nan 8.310 nan 0.000 0.498 38 P HA 0.186 nan 4.420 nan 0.000 0.271 38 P C -1.379 175.945 177.300 0.041 0.000 1.216 38 P CA -0.113 62.969 63.100 -0.031 0.000 0.776 38 P CB 0.191 31.851 31.700 -0.068 0.000 0.881 39 Y N 3.375 123.620 120.300 -0.092 0.000 2.328 39 Y HA 0.387 4.660 4.550 -0.461 0.000 0.333 39 Y C -0.832 174.998 175.900 -0.116 0.000 0.958 39 Y CA -0.953 57.108 58.100 -0.065 0.000 1.167 39 Y CB 1.109 39.547 38.460 -0.037 0.000 1.151 39 Y HN 0.024 nan 8.280 nan 0.000 0.470 40 V N 7.312 127.023 119.914 -0.339 0.000 2.387 40 V HA 0.336 4.176 4.120 -0.467 0.000 0.260 40 V C 0.955 176.889 176.094 -0.267 0.000 1.054 40 V CA 0.040 62.178 62.300 -0.270 0.000 0.967 40 V CB 0.138 31.804 31.823 -0.263 0.000 1.036 40 V HN 0.989 nan 8.190 nan 0.000 0.481 41 G N 4.152 112.921 108.800 -0.051 0.000 2.606 41 G HA2 0.293 3.973 3.960 -0.467 0.000 0.252 41 G HA3 0.293 3.973 3.960 -0.467 0.000 0.252 41 G C -0.086 174.752 174.900 -0.103 0.000 1.206 41 G CA -0.462 44.702 45.100 0.107 0.000 0.861 41 G HN 0.570 nan 8.290 nan 0.000 0.561 42 Q N 0.005 119.747 119.800 -0.097 0.000 2.421 42 Q HA 0.030 4.090 4.340 -0.467 0.000 0.255 42 Q C -0.075 175.523 176.000 -0.670 0.000 1.013 42 Q CA -0.252 55.372 55.803 -0.298 0.000 0.895 42 Q CB 0.828 29.460 28.738 -0.177 0.000 1.271 42 Q HN 0.545 nan 8.270 nan 0.000 0.460 43 N N 2.061 120.458 118.700 -0.506 0.000 2.406 43 N HA 0.010 4.470 4.740 -0.467 0.000 0.251 43 N C -1.135 174.078 175.510 -0.495 0.000 1.069 43 N CA -0.026 52.733 53.050 -0.484 0.000 0.947 43 N CB 0.328 38.646 38.487 -0.281 0.000 1.111 43 N HN 0.284 nan 8.380 nan 0.000 0.497 44 H N 3.145 122.064 119.070 -0.253 0.000 2.911 44 H HA 0.182 4.464 4.556 -0.457 0.000 0.273 44 H C 0.012 175.221 175.328 -0.197 0.000 1.157 44 H CA -0.069 55.812 56.048 -0.278 0.000 1.402 44 H CB 0.344 29.694 29.762 -0.686 0.000 1.463 44 H HN 0.298 nan 8.280 nan 0.000 0.475 45 K N 1.533 121.911 120.400 -0.037 0.000 2.143 45 K HA 0.178 4.218 4.320 -0.467 0.000 0.272 45 K C 0.646 177.227 176.600 -0.031 0.000 1.001 45 K CA -0.478 55.783 56.287 -0.044 0.000 0.915 45 K CB 1.632 34.126 32.500 -0.009 0.000 1.047 45 K HN 0.378 nan 8.250 nan 0.000 0.458 46 S N 1.793 117.431 115.700 -0.104 0.000 2.572 46 S HA 0.039 4.229 4.470 -0.467 0.000 0.279 46 S C 0.930 175.572 174.600 0.070 0.000 1.341 46 S CA -0.500 57.620 58.200 -0.134 0.000 1.043 46 S CB 0.206 63.327 63.200 -0.132 0.000 0.887 46 S HN 0.435 nan 8.310 nan 0.000 0.516 47 F N 2.924 122.833 119.950 -0.068 0.000 2.365 47 F HA 0.148 4.396 4.527 -0.464 0.000 0.300 47 F C 1.077 176.753 175.800 -0.206 0.000 1.090 47 F CA 0.026 57.975 58.000 -0.086 0.000 1.408 47 F CB -1.133 37.876 39.000 0.015 0.000 1.060 47 F HN 0.568 nan 8.300 nan 0.000 0.534 48 I N -3.206 117.299 120.570 -0.109 0.000 3.237 48 I HA 0.664 4.554 4.170 -0.467 0.000 0.308 48 I C 0.412 176.534 176.117 0.009 0.000 1.093 48 I CA -0.829 60.345 61.300 -0.210 0.000 1.001 48 I CB 1.778 39.426 38.000 -0.586 0.000 1.245 48 I HN -0.130 nan 8.210 nan 0.000 0.485 49 T N -2.183 112.310 114.554 -0.101 0.000 2.819 49 T HA 0.700 4.770 4.350 -0.467 0.000 0.271 49 T C 0.787 175.296 174.700 -0.318 0.000 0.986 49 T CA -0.300 61.762 62.100 -0.064 0.000 0.989 49 T CB 0.889 69.729 68.868 -0.046 0.000 1.396 49 T HN 1.882 nan 8.240 nan 0.000 0.597 50 G N -0.304 108.362 108.800 -0.222 0.000 2.141 50 G HA2 -0.136 3.544 3.960 -0.467 0.000 0.231 50 G HA3 -0.136 3.544 3.960 -0.467 0.000 0.231 50 G C -0.177 174.518 174.900 -0.341 0.000 0.984 50 G CA -0.187 44.743 45.100 -0.284 0.000 0.660 50 G HN 0.645 nan 8.290 nan 0.000 0.525 51 F N 1.114 121.025 119.950 -0.064 0.000 2.370 51 F HA 0.609 4.859 4.527 -0.462 0.000 0.324 51 F C 1.165 176.858 175.800 -0.178 0.000 1.116 51 F CA -0.031 57.904 58.000 -0.108 0.000 1.123 51 F CB 1.160 40.123 39.000 -0.062 0.000 1.238 51 F HN -0.080 nan 8.300 nan 0.000 0.536 52 T N 4.291 118.774 114.554 -0.119 0.000 2.744 52 T HA 0.281 4.351 4.350 -0.467 0.000 0.291 52 T C -2.539 172.074 174.700 -0.145 0.000 0.957 52 T CA -1.340 60.619 62.100 -0.234 0.000 1.002 52 T CB 0.921 69.474 68.868 -0.525 0.000 0.919 52 T HN 0.228 nan 8.240 nan 0.000 0.468 53 P HA 0.341 nan 4.420 nan 0.000 0.275 53 P C -1.084 176.193 177.300 -0.037 0.000 1.227 53 P CA -0.365 62.705 63.100 -0.050 0.000 0.781 53 P CB 0.941 32.608 31.700 -0.055 0.000 0.906 54 V N 3.745 123.598 119.914 -0.103 0.000 2.623 54 V HA 0.367 4.207 4.120 -0.467 0.000 0.304 54 V C 0.095 176.040 176.094 -0.247 0.000 1.054 54 V CA -0.574 61.617 62.300 -0.183 0.000 0.882 54 V CB 2.019 33.569 31.823 -0.455 0.000 1.002 54 V HN 0.527 nan 8.190 nan 0.000 0.424 55 K N 5.244 125.531 120.400 -0.188 0.000 2.307 55 K HA 0.659 4.699 4.320 -0.467 0.000 0.263 55 K C -1.294 175.178 176.600 -0.214 0.000 0.973 55 K CA -0.602 55.555 56.287 -0.216 0.000 0.846 55 K CB 1.331 33.738 32.500 -0.155 0.000 1.100 55 K HN 0.686 nan 8.250 nan 0.000 0.438 56 I N 3.560 123.928 120.570 -0.336 0.000 2.337 56 I HA 0.121 4.011 4.170 -0.467 0.000 0.285 56 I C -0.494 175.392 176.117 -0.386 0.000 1.041 56 I CA -0.478 60.559 61.300 -0.439 0.000 1.199 56 I CB 1.708 39.297 38.000 -0.684 0.000 1.370 56 I HN 0.469 nan 8.210 nan 0.000 0.470 57 S N 7.433 122.994 115.700 -0.232 0.000 2.404 57 S HA 0.487 4.677 4.470 -0.467 0.000 0.309 57 S C 0.033 174.577 174.600 -0.093 0.000 1.076 57 S CA -0.596 57.514 58.200 -0.151 0.000 1.095 57 S CB 0.366 63.520 63.200 -0.076 0.000 0.972 57 S HN 0.369 nan 8.310 nan 0.000 0.484 58 L N 2.324 123.489 121.223 -0.097 0.000 2.395 58 L HA 0.324 4.384 4.340 -0.467 0.000 0.269 58 L C 0.694 177.623 176.870 0.097 0.000 1.133 58 L CA -0.670 54.178 54.840 0.013 0.000 0.812 58 L CB 0.421 42.501 42.059 0.036 0.000 1.125 58 L HN 0.442 nan 8.230 nan 0.000 0.452 59 D N 2.194 122.668 120.400 0.123 0.000 2.688 59 D HA 0.041 4.401 4.640 -0.467 0.000 0.228 59 D C -0.254 176.147 176.300 0.169 0.000 1.116 59 D CA -0.279 53.796 54.000 0.124 0.000 1.023 59 D CB -0.435 40.418 40.800 0.089 0.000 1.100 59 D HN 0.211 nan 8.370 nan 0.000 0.487 60 F N 2.265 122.246 119.950 0.051 0.000 2.529 60 F HA 0.261 4.507 4.527 -0.468 0.000 0.365 60 F C -1.113 174.727 175.800 0.068 0.000 1.102 60 F CA -1.438 56.606 58.000 0.074 0.000 1.271 60 F CB 0.990 40.025 39.000 0.058 0.000 1.120 60 F HN 0.168 nan 8.300 nan 0.000 0.579 61 P HA 0.064 nan 4.420 nan 0.000 0.261 61 P C 0.874 178.071 177.300 -0.173 0.000 1.268 61 P CA 0.366 62.944 63.100 -0.869 0.000 0.833 61 P CB 0.328 31.313 31.700 -1.191 0.000 1.231 62 S N 0.298 115.968 115.700 -0.049 0.000 2.370 62 S HA -0.137 4.053 4.470 -0.467 0.000 0.226 62 S C 1.016 175.687 174.600 0.119 0.000 1.033 62 S CA 0.974 59.205 58.200 0.051 0.000 1.011 62 S CB -0.334 62.886 63.200 0.033 0.000 0.852 62 S HN 0.392 nan 8.310 nan 0.000 0.457 63 E N 0.385 120.651 120.200 0.110 0.000 2.191 63 E HA 0.467 4.537 4.350 -0.467 0.000 0.278 63 E C -1.394 175.313 176.600 0.178 0.000 0.972 63 E CA -0.775 55.660 56.400 0.058 0.000 0.804 63 E CB 0.826 30.578 29.700 0.086 0.000 1.110 63 E HN 0.430 nan 8.360 nan 0.000 0.394 64 Y N 1.070 121.457 120.300 0.146 0.000 2.581 64 Y HA 0.466 4.735 4.550 -0.469 0.000 0.337 64 Y C -0.948 175.066 175.900 0.190 0.000 1.108 64 Y CA -1.285 56.920 58.100 0.175 0.000 1.033 64 Y CB 0.394 38.949 38.460 0.158 0.000 1.318 64 Y HN 0.304 nan 8.280 nan 0.000 0.459 65 I N 3.221 124.002 120.570 0.351 0.000 2.588 65 I HA 0.107 3.997 4.170 -0.467 0.000 0.283 65 I C 0.693 177.013 176.117 0.340 0.000 1.119 65 I CA 0.429 61.925 61.300 0.327 0.000 1.419 65 I CB 0.887 39.140 38.000 0.422 0.000 1.394 65 I HN 0.851 nan 8.210 nan 0.000 0.562 66 M N 4.034 123.778 119.600 0.239 0.000 2.304 66 M HA 0.258 4.458 4.480 -0.467 0.000 0.281 66 M C 0.105 176.513 176.300 0.179 0.000 1.014 66 M CA 0.362 55.791 55.300 0.215 0.000 1.054 66 M CB 0.727 33.406 32.600 0.131 0.000 1.551 66 M HN 0.564 nan 8.290 nan 0.000 0.548 67 E N 0.480 120.791 120.200 0.186 0.000 2.381 67 E HA 0.387 4.457 4.350 -0.467 0.000 0.286 67 E C -1.844 174.838 176.600 0.137 0.000 0.960 67 E CA -0.409 56.075 56.400 0.141 0.000 0.793 67 E CB 2.607 32.357 29.700 0.082 0.000 1.225 67 E HN -0.125 nan 8.360 nan 0.000 0.420 68 V N 3.186 123.167 119.914 0.111 0.000 2.487 68 V HA 0.622 4.462 4.120 -0.467 0.000 0.298 68 V C -0.302 175.784 176.094 -0.014 0.000 1.028 68 V CA -0.366 61.938 62.300 0.006 0.000 0.860 68 V CB 1.432 33.353 31.823 0.163 0.000 0.991 68 V HN 0.739 nan 8.190 nan 0.000 0.427 69 S N 2.872 118.439 115.700 -0.221 0.000 2.697 69 S HA 1.046 5.236 4.470 -0.467 0.000 0.289 69 S C -0.258 173.845 174.600 -0.827 0.000 1.149 69 S CA -0.126 57.770 58.200 -0.507 0.000 0.850 69 S CB 2.474 65.454 63.200 -0.366 0.000 1.151 69 S HN 1.507 nan 8.310 nan 0.000 0.491 70 G N -0.529 107.404 108.800 -1.444 0.000 2.348 70 G HA2 0.513 4.193 3.960 -0.467 0.000 0.296 70 G HA3 0.513 4.193 3.960 -0.467 0.000 0.296 70 G C -2.610 171.735 174.900 -0.924 0.000 1.258 70 G CA -0.667 43.871 45.100 -0.938 0.000 0.868 70 G HN 0.685 nan 8.290 nan 0.000 0.488 71 Y N -0.057 120.194 120.300 -0.081 0.000 2.492 71 Y HA 0.663 4.935 4.550 -0.464 0.000 0.346 71 Y C 0.420 176.483 175.900 0.270 0.000 0.997 71 Y CA -0.376 57.787 58.100 0.104 0.000 1.025 71 Y CB 2.702 41.177 38.460 0.025 0.000 1.263 71 Y HN 0.756 nan 8.280 nan 0.000 0.454 72 T N -0.527 114.267 114.554 0.400 0.000 2.885 72 T HA 0.973 5.043 4.350 -0.467 0.000 0.285 72 T C -0.068 174.758 174.700 0.210 0.000 1.019 72 T CA -0.528 61.746 62.100 0.291 0.000 1.010 72 T CB 1.954 70.962 68.868 0.232 0.000 1.022 72 T HN 1.114 nan 8.240 nan 0.000 0.466 73 G N 1.227 110.121 108.800 0.157 0.000 2.349 73 G HA2 0.371 4.051 3.960 -0.467 0.000 0.294 73 G HA3 0.371 4.051 3.960 -0.467 0.000 0.294 73 G C -1.770 173.177 174.900 0.079 0.000 1.380 73 G CA -1.064 44.100 45.100 0.107 0.000 0.811 73 G HN 0.749 nan 8.290 nan 0.000 0.519 74 N N -0.353 118.377 118.700 0.051 0.000 2.472 74 N HA 0.499 4.959 4.740 -0.467 0.000 0.277 74 N C -0.808 174.696 175.510 -0.010 0.000 1.081 74 N CA 0.033 53.107 53.050 0.040 0.000 0.973 74 N CB 2.000 40.504 38.487 0.028 0.000 1.105 74 N HN 0.276 nan 8.380 nan 0.000 0.470 75 V N 1.419 121.320 119.914 -0.023 0.000 2.569 75 V HA 0.136 3.976 4.120 -0.467 0.000 0.301 75 V C 0.410 176.533 176.094 0.049 0.000 1.044 75 V CA -0.698 61.505 62.300 -0.162 0.000 0.874 75 V CB 1.527 32.976 31.823 -0.623 0.000 1.002 75 V HN 0.831 nan 8.190 nan 0.000 0.424 76 S N 3.746 119.504 115.700 0.096 0.000 3.477 76 S HA -0.225 3.965 4.470 -0.467 0.000 0.357 76 S C 1.447 176.127 174.600 0.133 0.000 1.083 76 S CA 1.692 60.028 58.200 0.227 0.000 1.042 76 S CB -1.192 62.310 63.200 0.503 0.000 0.911 76 S HN 2.287 nan 8.310 nan 0.000 0.490 77 G N -1.519 107.288 108.800 0.011 0.000 2.176 77 G HA2 -0.324 3.356 3.960 -0.467 0.000 0.253 77 G HA3 -0.324 3.356 3.960 -0.467 0.000 0.253 77 G C -0.223 174.514 174.900 -0.270 0.000 0.979 77 G CA 0.376 45.380 45.100 -0.160 0.000 0.641 77 G HN 0.692 nan 8.290 nan 0.000 0.530 78 Y N -0.319 120.059 120.300 0.130 0.000 2.360 78 Y HA 0.565 4.834 4.550 -0.468 0.000 0.337 78 Y C 0.653 176.630 175.900 0.128 0.000 1.039 78 Y CA -1.016 57.177 58.100 0.155 0.000 1.109 78 Y CB 2.068 40.686 38.460 0.263 0.000 1.201 78 Y HN 0.021 nan 8.280 nan 0.000 0.458 79 V N 5.755 125.820 119.914 0.252 0.000 2.405 79 V HA 0.329 4.169 4.120 -0.467 0.000 0.264 79 V C 0.105 176.338 176.094 0.232 0.000 1.048 79 V CA -0.242 62.170 62.300 0.187 0.000 0.966 79 V CB -0.202 31.702 31.823 0.135 0.000 1.015 79 V HN 0.648 nan 8.190 nan 0.000 0.477 80 V N 3.717 123.759 119.914 0.214 0.000 3.119 80 V HA 0.656 4.496 4.120 -0.467 0.000 0.311 80 V C -0.330 175.892 176.094 0.213 0.000 1.259 80 V CA -0.921 61.520 62.300 0.234 0.000 1.067 80 V CB 2.224 34.220 31.823 0.288 0.000 1.123 80 V HN 0.237 nan 8.190 nan 0.000 0.463 81 V N 2.154 122.206 119.914 0.231 0.000 2.339 81 V HA 0.387 4.227 4.120 -0.467 0.000 0.261 81 V C 1.408 177.630 176.094 0.215 0.000 1.058 81 V CA -0.099 62.357 62.300 0.260 0.000 0.897 81 V CB 0.070 32.045 31.823 0.255 0.000 1.052 81 V HN 0.872 nan 8.190 nan 0.000 0.480 82 R N 2.221 122.844 120.500 0.206 0.000 2.161 82 R HA 0.134 4.194 4.340 -0.467 0.000 0.213 82 R C 0.794 177.189 176.300 0.158 0.000 1.055 82 R CA 0.510 56.693 56.100 0.140 0.000 0.996 82 R CB 0.330 30.685 30.300 0.092 0.000 0.901 82 R HN 0.576 nan 8.270 nan 0.000 0.456 83 S N -0.244 115.578 115.700 0.204 0.000 2.550 83 S HA 0.575 4.765 4.470 -0.467 0.000 0.270 83 S C -1.666 173.017 174.600 0.138 0.000 1.145 83 S CA -0.793 57.501 58.200 0.157 0.000 0.852 83 S CB 1.280 64.561 63.200 0.136 0.000 1.119 83 S HN 0.057 nan 8.310 nan 0.000 0.465 84 L N 2.180 123.457 121.223 0.091 0.000 2.409 84 L HA 0.687 4.747 4.340 -0.467 0.000 0.262 84 L C -0.935 175.934 176.870 -0.002 0.000 0.992 84 L CA -0.622 54.225 54.840 0.012 0.000 0.817 84 L CB 2.771 44.872 42.059 0.069 0.000 1.350 84 L HN 0.679 nan 8.230 nan 0.000 0.411 85 T N 1.570 116.025 114.554 -0.165 0.000 2.971 85 T HA 0.573 4.643 4.350 -0.467 0.000 0.304 85 T C -1.146 173.483 174.700 -0.119 0.000 1.038 85 T CA -0.373 61.685 62.100 -0.070 0.000 1.007 85 T CB 1.097 69.903 68.868 -0.104 0.000 1.055 85 T HN 0.129 nan 8.240 nan 0.000 0.451 86 F N 2.689 122.767 119.950 0.213 0.000 2.403 86 F HA 0.496 4.739 4.527 -0.474 0.000 0.355 86 F C 0.437 176.408 175.800 0.284 0.000 1.119 86 F CA -0.943 57.211 58.000 0.257 0.000 1.007 86 F CB 1.461 40.619 39.000 0.263 0.000 1.194 86 F HN 0.225 nan 8.300 nan 0.000 0.443 87 K N 2.970 123.569 120.400 0.332 0.000 2.213 87 K HA 0.546 4.586 4.320 -0.467 0.000 0.270 87 K C -0.116 176.623 176.600 0.233 0.000 1.002 87 K CA -0.334 56.093 56.287 0.233 0.000 0.868 87 K CB 1.168 33.736 32.500 0.114 0.000 1.093 87 K HN 0.753 nan 8.250 nan 0.000 0.454 88 T N -0.173 114.504 114.554 0.206 0.000 2.919 88 T HA 0.177 4.247 4.350 -0.467 0.000 0.282 88 T C 1.070 175.749 174.700 -0.034 0.000 1.020 88 T CA -0.770 61.388 62.100 0.096 0.000 0.994 88 T CB 0.838 69.797 68.868 0.152 0.000 1.180 88 T HN 0.679 nan 8.240 nan 0.000 0.566 89 N N -0.011 118.563 118.700 -0.209 0.000 2.571 89 N HA -0.029 4.431 4.740 -0.467 0.000 0.189 89 N C 0.867 176.314 175.510 -0.104 0.000 1.154 89 N CA 0.493 53.420 53.050 -0.204 0.000 0.907 89 N CB -0.152 38.087 38.487 -0.414 0.000 0.977 89 N HN 0.688 nan 8.380 nan 0.000 0.449 90 K N -0.731 119.632 120.400 -0.061 0.000 2.443 90 K HA 0.252 4.292 4.320 -0.467 0.000 0.200 90 K C 0.070 176.643 176.600 -0.044 0.000 1.278 90 K CA 0.326 56.594 56.287 -0.032 0.000 0.925 90 K CB 0.964 33.461 32.500 -0.005 0.000 1.225 90 K HN 0.008 nan 8.250 nan 0.000 0.514 91 K N 0.323 120.693 120.400 -0.050 0.000 2.522 91 K HA 0.349 4.389 4.320 -0.467 0.000 0.275 91 K C -1.299 175.180 176.600 -0.202 0.000 1.006 91 K CA -0.651 55.516 56.287 -0.200 0.000 0.890 91 K CB 2.406 34.643 32.500 -0.438 0.000 1.475 91 K HN -0.239 nan 8.250 nan 0.000 0.441 92 T N 1.544 115.928 114.554 -0.283 0.000 2.779 92 T HA 0.436 4.506 4.350 -0.467 0.000 0.280 92 T C -1.416 173.134 174.700 -0.251 0.000 0.987 92 T CA -0.487 61.535 62.100 -0.130 0.000 0.966 92 T CB 0.174 68.995 68.868 -0.078 0.000 0.933 92 T HN 0.265 nan 8.240 nan 0.000 0.442 93 Y N 1.910 122.278 120.300 0.113 0.000 2.334 93 Y HA 0.632 4.903 4.550 -0.465 0.000 0.336 93 Y C 0.924 176.806 175.900 -0.030 0.000 0.960 93 Y CA -0.222 57.973 58.100 0.160 0.000 1.164 93 Y CB 1.501 40.159 38.460 0.329 0.000 1.155 93 Y HN 1.067 nan 8.280 nan 0.000 0.478 94 G N 3.434 112.002 108.800 -0.388 0.000 2.373 94 G HA2 -0.033 3.647 3.960 -0.467 0.000 0.634 94 G HA3 -0.033 3.647 3.960 -0.467 0.000 0.634 94 G C -3.078 171.551 174.900 -0.453 0.000 1.267 94 G CA -1.416 43.111 45.100 -0.955 0.000 1.008 94 G HN 0.457 nan 8.290 nan 0.000 0.497 95 P HA 0.473 nan 4.420 nan 0.000 0.271 95 P C -1.450 175.466 177.300 -0.640 0.000 1.218 95 P CA 0.097 62.952 63.100 -0.408 0.000 0.780 95 P CB 0.410 31.999 31.700 -0.186 0.000 0.901 96 Y N 0.707 120.867 120.300 -0.232 0.000 2.334 96 Y HA 0.553 4.822 4.550 -0.469 0.000 0.336 96 Y C 1.217 176.827 175.900 -0.484 0.000 0.960 96 Y CA 0.193 57.901 58.100 -0.654 0.000 1.164 96 Y CB 1.294 39.462 38.460 -0.487 0.000 1.155 96 Y HN 0.904 nan 8.280 nan 0.000 0.478 97 G N 0.397 108.950 108.800 -0.411 0.000 2.662 97 G HA2 0.042 3.722 3.960 -0.467 0.000 0.686 97 G HA3 0.042 3.722 3.960 -0.467 0.000 0.686 97 G C -0.944 173.945 174.900 -0.018 0.000 1.271 97 G CA -0.834 44.285 45.100 0.031 0.000 0.816 97 G HN 1.122 nan 8.290 nan 0.000 0.608 98 V N -1.275 118.644 119.914 0.010 0.000 2.572 98 V HA 0.627 4.467 4.120 -0.467 0.000 0.291 98 V C 1.261 177.234 176.094 -0.201 0.000 1.039 98 V CA 0.638 62.891 62.300 -0.078 0.000 1.055 98 V CB 0.945 32.731 31.823 -0.063 0.000 0.969 98 V HN 1.920 nan 8.190 nan 0.000 0.482 99 T N 1.966 116.313 114.554 -0.346 0.000 4.313 99 T HA 0.466 4.536 4.350 -0.467 0.000 0.272 99 T C 0.319 174.393 174.700 -1.045 0.000 1.298 99 T CA -0.161 61.425 62.100 -0.857 0.000 1.124 99 T CB -0.906 67.602 68.868 -0.601 0.000 1.352 99 T HN 0.807 nan 8.240 nan 0.000 1.013 100 S N 0.579 115.858 115.700 -0.701 0.000 2.569 100 S HA 0.929 5.119 4.470 -0.467 0.000 0.280 100 S C 0.498 175.055 174.600 -0.072 0.000 1.111 100 S CA -0.149 57.845 58.200 -0.342 0.000 0.887 100 S CB 1.941 65.045 63.200 -0.161 0.000 1.095 100 S HN 1.214 nan 8.310 nan 0.000 0.476 101 G N 1.073 109.918 108.800 0.075 0.000 2.378 101 G HA2 -0.052 3.628 3.960 -0.467 0.000 0.198 101 G HA3 -0.052 3.628 3.960 -0.467 0.000 0.198 101 G C -0.835 174.227 174.900 0.269 0.000 1.223 101 G CA -0.620 44.583 45.100 0.172 0.000 1.088 101 G HN 0.801 nan 8.290 nan 0.000 0.530 102 T N 4.566 119.261 114.554 0.235 0.000 2.743 102 T HA 0.603 4.673 4.350 -0.467 0.000 0.293 102 T C -1.875 172.896 174.700 0.119 0.000 0.945 102 T CA -0.250 61.952 62.100 0.171 0.000 1.030 102 T CB 1.715 70.656 68.868 0.122 0.000 0.912 102 T HN 0.589 nan 8.240 nan 0.000 0.483 103 P HA 0.446 nan 4.420 nan 0.000 0.274 103 P C -0.984 176.230 177.300 -0.144 0.000 1.246 103 P CA -0.481 62.362 63.100 -0.429 0.000 0.795 103 P CB 0.591 32.011 31.700 -0.468 0.000 1.006 104 F N -1.118 118.654 119.950 -0.297 0.000 2.665 104 F HA 0.634 4.890 4.527 -0.450 0.000 0.308 104 F C -1.695 174.020 175.800 -0.142 0.000 1.112 104 F CA -1.010 56.895 58.000 -0.158 0.000 0.972 104 F CB 1.647 40.590 39.000 -0.095 0.000 1.295 104 F HN 0.384 nan 8.300 nan 0.000 0.440 105 N N 2.741 121.493 118.700 0.087 0.000 2.431 105 N HA 0.475 4.935 4.740 -0.467 0.000 0.275 105 N C -2.549 173.028 175.510 0.111 0.000 1.091 105 N CA -0.589 52.466 53.050 0.009 0.000 0.922 105 N CB 2.258 40.684 38.487 -0.102 0.000 1.666 105 N HN 0.985 nan 8.380 nan 0.000 0.484 106 L N 1.706 123.003 121.223 0.123 0.000 2.408 106 L HA 0.582 4.642 4.340 -0.467 0.000 0.257 106 L C -2.826 174.098 176.870 0.090 0.000 1.053 106 L CA -1.328 53.576 54.840 0.107 0.000 0.922 106 L CB 1.106 43.245 42.059 0.134 0.000 1.261 106 L HN 0.431 nan 8.230 nan 0.000 0.458 107 P HA 0.410 nan 4.420 nan 0.000 0.282 107 P C -0.879 176.467 177.300 0.078 0.000 1.249 107 P CA -0.075 63.066 63.100 0.069 0.000 0.806 107 P CB 1.206 32.934 31.700 0.046 0.000 0.984 108 I N 2.152 122.783 120.570 0.101 0.000 2.389 108 I HA 0.239 4.129 4.170 -0.467 0.000 0.288 108 I C 1.247 177.425 176.117 0.102 0.000 0.999 108 I CA -0.242 61.120 61.300 0.102 0.000 1.129 108 I CB 1.916 39.997 38.000 0.135 0.000 1.288 108 I HN 0.382 nan 8.210 nan 0.000 0.444 109 E N 3.898 124.143 120.200 0.075 0.000 2.086 109 E HA 0.054 4.124 4.350 -0.467 0.000 0.190 109 E C 0.447 177.089 176.600 0.071 0.000 0.975 109 E CA 0.565 57.006 56.400 0.069 0.000 0.813 109 E CB 0.453 30.181 29.700 0.047 0.000 0.768 109 E HN 0.556 nan 8.360 nan 0.000 0.457 110 N N -0.773 117.960 118.700 0.056 0.000 2.336 110 N HA 0.370 4.830 4.740 -0.467 0.000 0.290 110 N C -0.847 174.681 175.510 0.030 0.000 1.058 110 N CA 0.307 53.380 53.050 0.038 0.000 0.865 110 N CB 1.907 40.408 38.487 0.023 0.000 1.581 110 N HN 0.223 nan 8.380 nan 0.000 0.480 111 G N 1.217 110.022 108.800 0.008 0.000 2.408 111 G HA2 0.075 3.755 3.960 -0.467 0.000 0.682 111 G HA3 0.075 3.755 3.960 -0.467 0.000 0.682 111 G C -2.399 172.514 174.900 0.021 0.000 1.303 111 G CA -0.884 44.221 45.100 0.009 0.000 0.966 111 G HN 0.425 nan 8.290 nan 0.000 0.560 112 L N -0.331 120.919 121.223 0.045 0.000 2.409 112 L HA 0.696 4.756 4.340 -0.467 0.000 0.262 112 L C 0.337 177.284 176.870 0.128 0.000 0.992 112 L CA -1.018 53.878 54.840 0.092 0.000 0.817 112 L CB 1.750 43.852 42.059 0.071 0.000 1.350 112 L HN 0.689 nan 8.230 nan 0.000 0.411 113 I N 2.377 123.054 120.570 0.177 0.000 2.441 113 I HA 0.223 4.113 4.170 -0.467 0.000 0.287 113 I C 0.903 177.133 176.117 0.187 0.000 1.049 113 I CA -0.073 61.315 61.300 0.147 0.000 1.381 113 I CB 1.103 39.203 38.000 0.167 0.000 1.409 113 I HN 0.470 nan 8.210 nan 0.000 0.523 114 V N 2.254 122.272 119.914 0.173 0.000 3.330 114 V HA 0.702 4.542 4.120 -0.467 0.000 0.309 114 V C 0.306 176.550 176.094 0.250 0.000 1.481 114 V CA 0.099 62.538 62.300 0.232 0.000 1.068 114 V CB -0.044 31.870 31.823 0.152 0.000 0.935 114 V HN 0.841 nan 8.190 nan 0.000 0.453 115 G N -0.310 108.631 108.800 0.235 0.000 2.489 115 G HA2 0.615 4.295 3.960 -0.467 0.000 0.291 115 G HA3 0.615 4.295 3.960 -0.467 0.000 0.291 115 G C -2.005 173.075 174.900 0.300 0.000 1.487 115 G CA -0.597 44.675 45.100 0.288 0.000 0.795 115 G HN 0.090 nan 8.290 nan 0.000 0.513 116 F N 0.225 120.613 119.950 0.729 0.000 2.588 116 F HA 0.741 5.001 4.527 -0.446 0.000 0.310 116 F C 0.259 176.425 175.800 0.611 0.000 1.082 116 F CA -0.685 57.745 58.000 0.716 0.000 0.929 116 F CB 3.078 42.591 39.000 0.856 0.000 1.254 116 F HN 0.691 nan 8.300 nan 0.000 0.455 117 K N 0.882 121.557 120.400 0.458 0.000 2.533 117 K HA 0.984 5.024 4.320 -0.467 0.000 0.272 117 K C -0.835 175.400 176.600 -0.609 0.000 0.985 117 K CA -1.062 55.147 56.287 -0.131 0.000 0.876 117 K CB 2.747 35.281 32.500 0.056 0.000 1.452 117 K HN 0.847 nan 8.250 nan 0.000 0.439 118 G N -0.097 107.895 108.800 -1.347 0.000 2.441 118 G HA2 0.376 4.056 3.960 -0.467 0.000 0.225 118 G HA3 0.376 4.056 3.960 -0.467 0.000 0.225 118 G C -1.654 172.668 174.900 -0.963 0.000 1.200 118 G CA -0.168 44.385 45.100 -0.911 0.000 0.947 118 G HN 0.714 nan 8.290 nan 0.000 0.484 119 S N -0.816 114.409 115.700 -0.790 0.000 2.543 119 S HA 0.696 4.886 4.470 -0.467 0.000 0.273 119 S C -1.540 172.927 174.600 -0.222 0.000 1.152 119 S CA -0.646 57.257 58.200 -0.495 0.000 0.910 119 S CB 0.950 63.644 63.200 -0.843 0.000 1.105 119 S HN 0.738 nan 8.310 nan 0.000 0.465 120 I N 4.190 124.717 120.570 -0.071 0.000 2.499 120 I HA 0.516 4.406 4.170 -0.467 0.000 0.288 120 I C 0.851 176.678 176.117 -0.483 0.000 1.048 120 I CA -0.748 60.451 61.300 -0.169 0.000 1.062 120 I CB 1.909 39.859 38.000 -0.083 0.000 1.238 120 I HN 0.792 nan 8.210 nan 0.000 0.426 121 G N 3.589 112.016 108.800 -0.622 0.000 2.930 121 G HA2 0.071 3.751 3.960 -0.467 0.000 0.209 121 G HA3 0.071 3.751 3.960 -0.467 0.000 0.209 121 G C 0.426 174.738 174.900 -0.979 0.000 2.018 121 G CA 0.412 44.808 45.100 -1.173 0.000 0.751 121 G HN 0.421 nan 8.290 nan 0.000 0.770 122 Y N -0.449 119.315 120.300 -0.894 0.000 2.337 122 Y HA 0.229 4.498 4.550 -0.468 0.000 0.293 122 Y C 0.814 176.092 175.900 -1.036 0.000 1.123 122 Y CA -0.361 57.127 58.100 -1.020 0.000 1.201 122 Y CB 0.143 37.594 38.460 -1.682 0.000 1.011 122 Y HN 0.176 nan 8.280 nan 0.000 0.545 123 W N -1.624 119.714 121.300 0.062 0.000 3.040 123 W HA 0.365 4.742 4.660 -0.471 0.000 0.344 123 W C -0.990 175.499 176.519 -0.051 0.000 1.201 123 W CA -1.840 55.531 57.345 0.043 0.000 1.119 123 W CB 0.620 30.165 29.460 0.142 0.000 1.478 123 W HN -0.457 nan 8.180 nan 0.000 0.586 124 L N 2.879 124.223 121.223 0.201 0.000 2.530 124 L HA 0.054 4.114 4.340 -0.467 0.000 0.273 124 L C 0.976 177.920 176.870 0.124 0.000 1.141 124 L CA 1.042 55.933 54.840 0.085 0.000 0.905 124 L CB -0.162 41.922 42.059 0.043 0.000 1.202 124 L HN 0.249 nan 8.230 nan 0.000 0.473 125 D N 4.295 124.707 120.400 0.020 0.000 2.120 125 D HA -0.038 4.322 4.640 -0.467 0.000 0.202 125 D C -0.349 176.065 176.300 0.190 0.000 0.972 125 D CA 1.718 55.773 54.000 0.093 0.000 0.837 125 D CB 0.117 40.923 40.800 0.011 0.000 0.989 125 D HN 0.622 nan 8.370 nan 0.000 0.469 126 Y N -1.315 119.050 120.300 0.109 0.000 2.677 126 Y HA 0.492 4.750 4.550 -0.487 0.000 0.334 126 Y C -1.411 174.581 175.900 0.152 0.000 1.196 126 Y CA -2.028 56.127 58.100 0.093 0.000 1.059 126 Y CB 0.634 39.086 38.460 -0.014 0.000 1.315 126 Y HN -0.130 nan 8.280 nan 0.000 0.455 127 F N -1.103 118.892 119.950 0.075 0.000 2.693 127 F HA 0.904 5.166 4.527 -0.441 0.000 0.309 127 F C -1.561 174.235 175.800 -0.006 0.000 1.129 127 F CA -1.205 56.787 58.000 -0.013 0.000 0.948 127 F CB 1.547 40.530 39.000 -0.030 0.000 1.315 127 F HN 0.600 nan 8.300 nan 0.000 0.447 128 S N 1.850 117.465 115.700 -0.142 0.000 2.667 128 S HA 0.842 5.032 4.470 -0.467 0.000 0.292 128 S C -1.163 173.397 174.600 -0.068 0.000 1.126 128 S CA -0.970 57.059 58.200 -0.285 0.000 0.881 128 S CB 2.020 65.079 63.200 -0.235 0.000 1.132 128 S HN 0.696 nan 8.310 nan 0.000 0.492 129 M N 1.756 121.261 119.600 -0.158 0.000 2.393 129 M HA 0.435 4.635 4.480 -0.467 0.000 0.299 129 M C -1.826 174.399 176.300 -0.125 0.000 1.103 129 M CA -0.476 54.764 55.300 -0.101 0.000 0.910 129 M CB 1.724 34.270 32.600 -0.089 0.000 1.659 129 M HN 0.604 nan 8.290 nan 0.000 0.445 130 Y N 3.187 123.425 120.300 -0.104 0.000 2.335 130 Y HA 0.486 4.991 4.550 -0.074 0.000 0.331 130 Y C -0.201 175.671 175.900 -0.046 0.000 1.094 130 Y CA 0.015 58.080 58.100 -0.059 0.000 1.253 130 Y CB 0.603 39.042 38.460 -0.034 0.000 1.203 130 Y HN 0.463 nan 8.280 nan 0.000 0.508 131 L N 2.826 124.099 121.223 0.084 0.000 2.362 131 L HA 0.733 4.793 4.340 -0.467 0.000 0.271 131 L C -0.218 176.690 176.870 0.064 0.000 1.002 131 L CA -0.688 54.190 54.840 0.063 0.000 0.818 131 L CB 2.116 44.190 42.059 0.024 0.000 1.298 131 L HN 0.639 nan 8.230 nan 0.000 0.420 132 S N 1.645 117.381 115.700 0.060 0.000 2.588 132 S HA 0.656 4.846 4.470 -0.467 0.000 0.269 132 S C -0.985 173.632 174.600 0.028 0.000 1.157 132 S CA -0.647 57.578 58.200 0.041 0.000 0.824 132 S CB 1.301 64.529 63.200 0.046 0.000 1.126 132 S HN 0.474 nan 8.310 nan 0.000 0.464 133 L N 0.000 121.231 121.223 0.014 0.000 2.949 133 L HA 0.000 4.060 4.340 -0.467 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