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 1m26_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 3.944 3.960 -0.027 0.000 0.244 1 G C 0.000 174.921 174.900 0.036 0.000 0.946 1 G CA 0.000 45.010 45.100 -0.150 0.000 0.502 2 K N 0.461 120.856 120.400 -0.009 0.000 2.307 2 K HA 0.680 4.984 4.320 -0.027 0.000 0.263 2 K C 0.229 176.871 176.600 0.070 0.000 0.973 2 K CA -0.349 56.003 56.287 0.107 0.000 0.846 2 K CB 1.331 33.954 32.500 0.205 0.000 1.100 2 K HN 0.823 nan 8.250 nan 0.000 0.438 3 A N 3.932 126.792 122.820 0.066 0.000 2.407 3 A HA 0.443 4.747 4.320 -0.027 0.000 0.248 3 A C -0.542 177.117 177.584 0.124 0.000 1.082 3 A CA -0.213 51.837 52.037 0.023 0.000 0.785 3 A CB -0.154 18.869 19.000 0.038 0.000 1.020 3 A HN 0.707 nan 8.150 nan 0.000 0.489 4 F N -0.545 119.357 119.950 -0.080 0.000 2.613 4 F HA 0.770 5.279 4.527 -0.030 0.000 0.310 4 F C -1.092 174.701 175.800 -0.012 0.000 1.085 4 F CA -1.306 56.633 58.000 -0.101 0.000 0.945 4 F CB 2.007 40.707 39.000 -0.500 0.000 1.298 4 F HN 0.387 nan 8.300 nan 0.000 0.455 5 D N 1.822 122.355 120.400 0.222 0.000 2.365 5 D HA 0.205 4.829 4.640 -0.027 0.000 0.235 5 D C -0.413 176.087 176.300 0.334 0.000 1.368 5 D CA -0.221 53.902 54.000 0.205 0.000 1.001 5 D CB 1.130 42.018 40.800 0.147 0.000 1.364 5 D HN 0.604 nan 8.370 nan 0.000 0.577 6 D N 2.062 122.741 120.400 0.466 0.000 2.183 6 D HA 0.175 4.799 4.640 -0.027 0.000 0.203 6 D C 1.368 177.766 176.300 0.163 0.000 0.969 6 D CA 1.591 55.872 54.000 0.467 0.000 0.842 6 D CB 0.100 41.315 40.800 0.690 0.000 0.957 6 D HN 0.753 nan 8.370 nan 0.000 0.484 7 G N 0.029 108.735 108.800 -0.158 0.000 2.627 7 G HA2 0.117 4.060 3.960 -0.027 0.000 0.214 7 G HA3 0.117 4.060 3.960 -0.027 0.000 0.214 7 G C -0.599 173.627 174.900 -1.123 0.000 1.331 7 G CA -0.292 44.406 45.100 -0.669 0.000 0.891 7 G HN 0.513 nan 8.290 nan 0.000 0.539 8 A N -0.727 121.443 122.820 -1.084 0.000 2.312 8 A HA 0.953 5.256 4.320 -0.027 0.000 0.326 8 A C -0.481 176.528 177.584 -0.958 0.000 1.172 8 A CA -0.150 51.406 52.037 -0.802 0.000 0.821 8 A CB 0.828 19.567 19.000 -0.435 0.000 1.166 8 A HN 1.254 nan 8.150 nan 0.000 0.493 9 F N -0.445 119.279 119.950 -0.375 0.000 2.900 9 F HA 0.473 4.994 4.527 -0.009 0.000 0.375 9 F C 1.617 177.352 175.800 -0.108 0.000 1.258 9 F CA -0.195 57.630 58.000 -0.292 0.000 1.094 9 F CB 0.918 39.676 39.000 -0.404 0.000 1.505 9 F HN 0.449 nan 8.300 nan 0.000 0.510 10 T N -0.543 114.123 114.554 0.186 0.000 3.054 10 T HA 0.471 4.805 4.350 -0.027 0.000 0.259 10 T C 0.384 175.205 174.700 0.201 0.000 1.092 10 T CA 0.830 63.019 62.100 0.147 0.000 1.121 10 T CB 0.072 69.023 68.868 0.138 0.000 0.912 10 T HN 0.835 nan 8.240 nan 0.000 0.489 11 G N 0.233 109.164 108.800 0.218 0.000 2.321 11 G HA2 0.509 4.452 3.960 -0.027 0.000 0.296 11 G HA3 0.509 4.452 3.960 -0.027 0.000 0.296 11 G C -2.188 172.814 174.900 0.169 0.000 1.287 11 G CA -1.008 44.239 45.100 0.245 0.000 0.846 11 G HN 0.198 nan 8.290 nan 0.000 0.508 12 I N 0.335 120.981 120.570 0.126 0.000 2.465 12 I HA 0.458 4.612 4.170 -0.027 0.000 0.291 12 I C 0.948 176.988 176.117 -0.127 0.000 1.014 12 I CA -0.754 60.545 61.300 -0.001 0.000 1.093 12 I CB 2.523 40.589 38.000 0.110 0.000 1.267 12 I HN 0.601 nan 8.210 nan 0.000 0.431 13 R N 2.607 122.941 120.500 -0.277 0.000 2.167 13 R HA 0.256 4.580 4.340 -0.027 0.000 0.201 13 R C 0.170 176.360 176.300 -0.183 0.000 1.024 13 R CA 0.322 56.281 56.100 -0.235 0.000 1.053 13 R CB 0.785 30.894 30.300 -0.317 0.000 0.987 13 R HN 0.610 nan 8.270 nan 0.000 0.493 14 E N 0.305 120.339 120.200 -0.277 0.000 2.375 14 E HA 0.340 4.674 4.350 -0.027 0.000 0.280 14 E C -1.591 174.747 176.600 -0.436 0.000 0.972 14 E CA -0.502 55.710 56.400 -0.313 0.000 0.782 14 E CB 1.842 31.384 29.700 -0.264 0.000 1.229 14 E HN -0.051 nan 8.360 nan 0.000 0.439 15 I N 3.086 123.362 120.570 -0.491 0.000 2.466 15 I HA 0.371 4.524 4.170 -0.027 0.000 0.289 15 I C -0.775 175.009 176.117 -0.556 0.000 1.026 15 I CA -0.889 60.029 61.300 -0.638 0.000 1.078 15 I CB 1.828 39.363 38.000 -0.775 0.000 1.249 15 I HN 0.339 nan 8.210 nan 0.000 0.429 16 N N 7.737 126.089 118.700 -0.579 0.000 2.443 16 N HA 0.590 5.314 4.740 -0.027 0.000 0.269 16 N C -1.188 174.068 175.510 -0.424 0.000 0.985 16 N CA -0.460 52.332 53.050 -0.429 0.000 0.921 16 N CB 2.443 40.717 38.487 -0.356 0.000 1.195 16 N HN 0.369 nan 8.380 nan 0.000 0.492 17 L N -0.441 120.602 121.223 -0.299 0.000 2.303 17 L HA 0.847 5.171 4.340 -0.027 0.000 0.256 17 L C 0.042 176.855 176.870 -0.096 0.000 1.034 17 L CA -0.910 53.836 54.840 -0.157 0.000 0.832 17 L CB 1.618 43.670 42.059 -0.012 0.000 1.403 17 L HN 0.389 nan 8.230 nan 0.000 0.419 18 S N -0.518 115.158 115.700 -0.041 0.000 2.595 18 S HA 0.929 5.382 4.470 -0.027 0.000 0.281 18 S C -1.107 173.562 174.600 0.114 0.000 1.117 18 S CA -0.392 57.814 58.200 0.010 0.000 0.873 18 S CB 1.685 64.852 63.200 -0.056 0.000 1.108 18 S HN 1.407 nan 8.310 nan 0.000 0.477 19 Y N -0.467 119.912 120.300 0.132 0.000 2.705 19 Y HA 0.741 5.275 4.550 -0.028 0.000 0.332 19 Y C -1.417 174.756 175.900 0.455 0.000 1.221 19 Y CA -1.134 57.125 58.100 0.265 0.000 1.059 19 Y CB 0.955 39.533 38.460 0.198 0.000 1.298 19 Y HN 0.872 nan 8.280 nan 0.000 0.459 20 N N 0.529 119.489 118.700 0.433 0.000 2.430 20 N HA 0.290 5.014 4.740 -0.027 0.000 0.290 20 N C -0.470 175.215 175.510 0.291 0.000 1.063 20 N CA -0.773 52.400 53.050 0.205 0.000 0.883 20 N CB 1.648 40.262 38.487 0.212 0.000 1.465 20 N HN 0.739 nan 8.380 nan 0.000 0.493 21 K N 1.170 121.716 120.400 0.244 0.000 2.589 21 K HA -0.105 4.199 4.320 -0.027 0.000 0.195 21 K C 0.183 176.855 176.600 0.120 0.000 1.040 21 K CA 1.086 57.522 56.287 0.249 0.000 0.950 21 K CB 0.178 32.806 32.500 0.212 0.000 0.781 21 K HN 0.651 nan 8.250 nan 0.000 0.486 22 E N -1.374 118.875 120.200 0.083 0.000 2.465 22 E HA -0.026 4.308 4.350 -0.027 0.000 0.209 22 E C 1.172 177.761 176.600 -0.019 0.000 0.951 22 E CA 0.575 56.990 56.400 0.025 0.000 0.997 22 E CB 0.888 30.596 29.700 0.014 0.000 1.025 22 E HN 0.307 nan 8.360 nan 0.000 0.500 23 T N -1.697 112.849 114.554 -0.012 0.000 3.257 23 T HA 0.708 5.042 4.350 -0.027 0.000 0.176 23 T C 0.605 175.173 174.700 -0.220 0.000 0.892 23 T CA 0.204 62.184 62.100 -0.200 0.000 1.147 23 T CB 0.402 69.119 68.868 -0.252 0.000 1.840 23 T HN 0.056 nan 8.240 nan 0.000 0.375 24 A N -0.170 122.570 122.820 -0.133 0.000 2.588 24 A HA 0.647 4.951 4.320 -0.027 0.000 0.309 24 A C -1.449 176.298 177.584 0.272 0.000 1.173 24 A CA -0.879 51.164 52.037 0.010 0.000 0.631 24 A CB 0.121 19.027 19.000 -0.157 0.000 1.364 24 A HN 0.495 nan 8.150 nan 0.000 0.526 25 I N 1.340 122.043 120.570 0.223 0.000 2.634 25 I HA 0.340 4.494 4.170 -0.027 0.000 0.284 25 I C 1.307 177.453 176.117 0.049 0.000 1.124 25 I CA 1.162 62.563 61.300 0.168 0.000 1.417 25 I CB 0.358 38.414 38.000 0.093 0.000 1.396 25 I HN 0.875 nan 8.210 nan 0.000 0.571 26 G N 5.838 114.428 108.800 -0.352 0.000 2.687 26 G HA2 0.079 4.023 3.960 -0.027 0.000 0.222 26 G HA3 0.079 4.023 3.960 -0.027 0.000 0.222 26 G C 0.081 174.673 174.900 -0.513 0.000 1.445 26 G CA -0.057 44.485 45.100 -0.931 0.000 0.836 26 G HN 0.564 nan 8.290 nan 0.000 0.598 27 D N -0.372 119.765 120.400 -0.439 0.000 2.294 27 D HA 0.535 5.159 4.640 -0.027 0.000 0.250 27 D C -1.599 174.667 176.300 -0.056 0.000 1.058 27 D CA 0.007 53.881 54.000 -0.211 0.000 0.950 27 D CB 2.489 43.176 40.800 -0.188 0.000 1.158 27 D HN 0.053 nan 8.370 nan 0.000 0.453 28 F N 0.995 120.788 119.950 -0.262 0.000 2.689 28 F HA 0.179 4.688 4.527 -0.029 0.000 0.332 28 F C -1.224 174.402 175.800 -0.290 0.000 1.209 28 F CA -0.476 57.361 58.000 -0.273 0.000 1.028 28 F CB 1.619 40.458 39.000 -0.268 0.000 1.291 28 F HN 0.152 nan 8.300 nan 0.000 0.500 29 Q N 5.446 124.799 119.800 -0.745 0.000 2.331 29 Q HA 0.759 5.083 4.340 -0.027 0.000 0.272 29 Q C -2.200 173.321 176.000 -0.799 0.000 1.062 29 Q CA -0.777 54.645 55.803 -0.635 0.000 0.806 29 Q CB 2.679 31.146 28.738 -0.452 0.000 1.312 29 Q HN 0.531 nan 8.270 nan 0.000 0.431 30 V N 3.049 122.557 119.914 -0.678 0.000 2.604 30 V HA 0.487 4.591 4.120 -0.027 0.000 0.305 30 V C -0.549 175.132 176.094 -0.688 0.000 1.043 30 V CA -0.807 61.016 62.300 -0.795 0.000 0.888 30 V CB 1.935 33.153 31.823 -1.008 0.000 0.995 30 V HN 0.638 nan 8.190 nan 0.000 0.429 31 V N 5.067 124.618 119.914 -0.604 0.000 2.328 31 V HA 0.417 4.521 4.120 -0.027 0.000 0.278 31 V C -0.624 175.192 176.094 -0.462 0.000 1.021 31 V CA -0.512 61.533 62.300 -0.425 0.000 0.838 31 V CB 0.532 32.167 31.823 -0.313 0.000 0.999 31 V HN 0.718 nan 8.190 nan 0.000 0.447 32 Y N 2.159 122.291 120.300 -0.281 0.000 2.392 32 Y HA 0.445 4.984 4.550 -0.017 0.000 0.323 32 Y C 0.492 176.232 175.900 -0.267 0.000 1.291 32 Y CA -0.561 57.352 58.100 -0.313 0.000 1.345 32 Y CB 0.901 38.978 38.460 -0.638 0.000 1.320 32 Y HN 0.626 nan 8.280 nan 0.000 0.518 33 D N 0.712 121.056 120.400 -0.094 0.000 2.168 33 D HA 0.407 5.031 4.640 -0.027 0.000 0.246 33 D C -1.761 174.570 176.300 0.052 0.000 1.050 33 D CA -0.440 53.439 54.000 -0.201 0.000 0.857 33 D CB 1.089 41.542 40.800 -0.578 0.000 1.169 33 D HN 0.332 nan 8.370 nan 0.000 0.453 34 L N 3.794 125.072 121.223 0.091 0.000 2.442 34 L HA 0.441 4.765 4.340 -0.027 0.000 0.261 34 L C -0.770 176.158 176.870 0.096 0.000 1.000 34 L CA -0.287 54.634 54.840 0.135 0.000 0.882 34 L CB 0.070 42.235 42.059 0.176 0.000 1.207 34 L HN 0.716 nan 8.230 nan 0.000 0.443 35 N N 3.927 122.681 118.700 0.091 0.000 2.725 35 N HA -0.186 4.538 4.740 -0.027 0.000 0.251 35 N C 0.940 176.510 175.510 0.100 0.000 1.031 35 N CA 0.876 53.977 53.050 0.084 0.000 0.720 35 N CB -1.029 37.491 38.487 0.055 0.000 0.930 35 N HN 1.209 nan 8.380 nan 0.000 0.543 36 G N -1.745 107.137 108.800 0.137 0.000 2.176 36 G HA2 -0.293 3.650 3.960 -0.027 0.000 0.253 36 G HA3 -0.293 3.650 3.960 -0.027 0.000 0.253 36 G C -0.009 174.960 174.900 0.116 0.000 0.979 36 G CA 0.382 45.578 45.100 0.160 0.000 0.641 36 G HN 0.808 nan 8.290 nan 0.000 0.530 37 S N 0.672 116.420 115.700 0.080 0.000 2.536 37 S HA 0.778 5.232 4.470 -0.027 0.000 0.298 37 S C -2.855 171.766 174.600 0.034 0.000 1.083 37 S CA -1.311 56.924 58.200 0.058 0.000 0.995 37 S CB 2.204 65.444 63.200 0.067 0.000 1.058 37 S HN 0.046 nan 8.310 nan 0.000 0.488 38 P HA 0.224 nan 4.420 nan 0.000 0.271 38 P C -1.713 175.610 177.300 0.039 0.000 1.216 38 P CA 0.014 63.096 63.100 -0.031 0.000 0.776 38 P CB 0.100 31.760 31.700 -0.066 0.000 0.881 39 Y N 2.723 122.967 120.300 -0.094 0.000 2.329 39 Y HA 0.393 4.931 4.550 -0.019 0.000 0.328 39 Y C -1.056 174.771 175.900 -0.122 0.000 0.992 39 Y CA -1.013 57.044 58.100 -0.072 0.000 1.151 39 Y CB 1.226 39.663 38.460 -0.038 0.000 1.150 39 Y HN 0.023 nan 8.280 nan 0.000 0.450 40 V N 7.056 126.639 119.914 -0.551 0.000 2.405 40 V HA 0.375 4.479 4.120 -0.027 0.000 0.264 40 V C 0.987 176.808 176.094 -0.455 0.000 1.048 40 V CA 0.122 62.170 62.300 -0.420 0.000 0.966 40 V CB 0.288 31.909 31.823 -0.338 0.000 1.015 40 V HN 0.977 nan 8.190 nan 0.000 0.477 41 G N 4.074 112.758 108.800 -0.193 0.000 2.634 41 G HA2 0.298 4.242 3.960 -0.027 0.000 0.255 41 G HA3 0.298 4.242 3.960 -0.027 0.000 0.255 41 G C -0.150 174.659 174.900 -0.151 0.000 1.205 41 G CA -0.511 44.589 45.100 0.000 0.000 0.884 41 G HN 0.702 nan 8.290 nan 0.000 0.549 42 Q N -0.305 119.424 119.800 -0.118 0.000 2.392 42 Q HA 0.033 4.357 4.340 -0.027 0.000 0.262 42 Q C -0.162 175.469 176.000 -0.615 0.000 1.003 42 Q CA -0.179 55.442 55.803 -0.304 0.000 0.888 42 Q CB 0.633 29.220 28.738 -0.253 0.000 1.260 42 Q HN 0.501 nan 8.270 nan 0.000 0.435 43 N N 1.865 120.272 118.700 -0.489 0.000 2.437 43 N HA 0.009 4.733 4.740 -0.027 0.000 0.243 43 N C -1.257 173.957 175.510 -0.493 0.000 1.041 43 N CA -0.156 52.612 53.050 -0.468 0.000 0.940 43 N CB 0.449 38.767 38.487 -0.282 0.000 1.133 43 N HN 0.407 nan 8.380 nan 0.000 0.506 44 H N 3.138 122.051 119.070 -0.262 0.000 3.015 44 H HA 0.176 4.714 4.556 -0.029 0.000 0.268 44 H C -0.019 175.178 175.328 -0.219 0.000 1.113 44 H CA 0.195 56.065 56.048 -0.297 0.000 1.479 44 H CB 0.379 29.739 29.762 -0.670 0.000 1.493 44 H HN 0.363 nan 8.280 nan 0.000 0.486 45 K N 1.495 121.854 120.400 -0.068 0.000 2.118 45 K HA 0.252 4.555 4.320 -0.027 0.000 0.254 45 K C 0.537 177.094 176.600 -0.071 0.000 0.961 45 K CA -0.685 55.561 56.287 -0.068 0.000 0.876 45 K CB 2.121 34.605 32.500 -0.028 0.000 1.077 45 K HN 0.404 nan 8.250 nan 0.000 0.440 46 S N 0.869 116.509 115.700 -0.100 0.000 2.584 46 S HA 0.062 4.516 4.470 -0.027 0.000 0.270 46 S C 0.786 175.437 174.600 0.085 0.000 1.346 46 S CA -0.385 57.740 58.200 -0.125 0.000 1.018 46 S CB 0.204 63.374 63.200 -0.050 0.000 0.899 46 S HN 0.442 nan 8.310 nan 0.000 0.542 47 F N 1.992 121.948 119.950 0.009 0.000 2.604 47 F HA 0.232 4.742 4.527 -0.028 0.000 0.298 47 F C 0.986 176.832 175.800 0.077 0.000 1.131 47 F CA -0.162 57.857 58.000 0.032 0.000 1.457 47 F CB -0.964 38.039 39.000 0.005 0.000 1.095 47 F HN 0.511 nan 8.300 nan 0.000 0.574 48 I N -2.960 117.772 120.570 0.270 0.000 3.170 48 I HA 0.743 4.897 4.170 -0.027 0.000 0.312 48 I C -0.008 176.224 176.117 0.192 0.000 1.085 48 I CA -0.833 60.555 61.300 0.147 0.000 0.999 48 I CB 2.134 40.126 38.000 -0.013 0.000 1.233 48 I HN -0.138 nan 8.210 nan 0.000 0.467 49 T N -2.159 112.419 114.554 0.040 0.000 2.831 49 T HA 0.763 5.096 4.350 -0.027 0.000 0.287 49 T C 0.414 174.986 174.700 -0.212 0.000 1.070 49 T CA -0.336 61.788 62.100 0.040 0.000 1.010 49 T CB 1.255 70.153 68.868 0.050 0.000 1.264 49 T HN 1.821 nan 8.240 nan 0.000 0.532 50 G N -0.156 108.544 108.800 -0.167 0.000 2.148 50 G HA2 -0.062 3.882 3.960 -0.027 0.000 0.157 50 G HA3 -0.062 3.882 3.960 -0.027 0.000 0.157 50 G C -0.326 174.386 174.900 -0.312 0.000 1.012 50 G CA -0.636 44.320 45.100 -0.241 0.000 0.677 50 G HN 0.635 nan 8.290 nan 0.000 0.506 51 F N 1.118 121.046 119.950 -0.037 0.000 2.370 51 F HA 0.641 5.153 4.527 -0.026 0.000 0.319 51 F C 1.148 176.858 175.800 -0.149 0.000 1.129 51 F CA -0.157 57.796 58.000 -0.078 0.000 1.109 51 F CB 1.204 40.186 39.000 -0.030 0.000 1.262 51 F HN -0.082 nan 8.300 nan 0.000 0.534 52 T N 4.219 118.725 114.554 -0.080 0.000 2.733 52 T HA 0.282 4.616 4.350 -0.027 0.000 0.294 52 T C -2.533 172.095 174.700 -0.120 0.000 0.956 52 T CA -1.282 60.697 62.100 -0.201 0.000 0.987 52 T CB 0.822 69.409 68.868 -0.469 0.000 0.920 52 T HN 0.214 nan 8.240 nan 0.000 0.470 53 P HA 0.421 nan 4.420 nan 0.000 0.279 53 P C -1.080 176.201 177.300 -0.032 0.000 1.239 53 P CA -0.427 62.651 63.100 -0.038 0.000 0.789 53 P CB 1.089 32.762 31.700 -0.045 0.000 0.933 54 V N 3.240 123.104 119.914 -0.084 0.000 2.709 54 V HA 0.412 4.516 4.120 -0.027 0.000 0.308 54 V C 0.050 176.022 176.094 -0.204 0.000 1.062 54 V CA -0.644 61.570 62.300 -0.144 0.000 0.901 54 V CB 2.244 33.852 31.823 -0.359 0.000 1.003 54 V HN 0.535 nan 8.190 nan 0.000 0.425 55 K N 4.682 124.988 120.400 -0.157 0.000 2.358 55 K HA 0.670 4.973 4.320 -0.027 0.000 0.260 55 K C -1.404 175.087 176.600 -0.181 0.000 0.956 55 K CA -0.579 55.597 56.287 -0.184 0.000 0.834 55 K CB 1.334 33.754 32.500 -0.133 0.000 1.102 55 K HN 0.683 nan 8.250 nan 0.000 0.431 56 I N 3.546 123.942 120.570 -0.290 0.000 2.371 56 I HA 0.142 4.296 4.170 -0.027 0.000 0.282 56 I C -0.570 175.331 176.117 -0.360 0.000 1.031 56 I CA -0.525 60.545 61.300 -0.383 0.000 1.180 56 I CB 1.758 39.401 38.000 -0.595 0.000 1.336 56 I HN 0.477 nan 8.210 nan 0.000 0.467 57 S N 7.373 122.937 115.700 -0.227 0.000 2.422 57 S HA 0.554 5.008 4.470 -0.027 0.000 0.308 57 S C -0.079 174.464 174.600 -0.096 0.000 1.097 57 S CA -0.612 57.499 58.200 -0.147 0.000 1.099 57 S CB 0.746 63.904 63.200 -0.071 0.000 0.976 57 S HN 0.362 nan 8.310 nan 0.000 0.471 58 L N 2.231 123.405 121.223 -0.081 0.000 2.357 58 L HA 0.398 4.721 4.340 -0.027 0.000 0.273 58 L C 0.448 177.381 176.870 0.105 0.000 1.080 58 L CA -0.788 54.066 54.840 0.023 0.000 0.803 58 L CB 0.592 42.678 42.059 0.045 0.000 1.174 58 L HN 0.469 nan 8.230 nan 0.000 0.443 59 D N 1.748 122.222 120.400 0.124 0.000 2.688 59 D HA 0.066 4.690 4.640 -0.027 0.000 0.228 59 D C -0.237 176.148 176.300 0.142 0.000 1.116 59 D CA -0.298 53.773 54.000 0.117 0.000 1.023 59 D CB -0.299 40.552 40.800 0.085 0.000 1.100 59 D HN 0.177 nan 8.370 nan 0.000 0.487 60 F N 2.134 122.114 119.950 0.050 0.000 2.563 60 F HA 0.208 4.719 4.527 -0.027 0.000 0.363 60 F C -1.408 174.429 175.800 0.061 0.000 1.123 60 F CA -1.666 56.373 58.000 0.066 0.000 1.307 60 F CB 0.972 39.999 39.000 0.046 0.000 1.115 60 F HN 0.223 nan 8.300 nan 0.000 0.592 61 P HA -0.062 nan 4.420 nan 0.000 0.226 61 P C 1.498 178.620 177.300 -0.297 0.000 1.161 61 P CA 1.407 63.940 63.100 -0.944 0.000 0.804 61 P CB 0.072 31.366 31.700 -0.676 0.000 0.829 62 S N -0.940 114.693 115.700 -0.111 0.000 2.402 62 S HA -0.111 4.343 4.470 -0.027 0.000 0.229 62 S C 0.932 175.618 174.600 0.142 0.000 1.021 62 S CA 0.443 58.663 58.200 0.034 0.000 0.974 62 S CB -0.680 62.533 63.200 0.021 0.000 0.800 62 S HN 0.216 nan 8.310 nan 0.000 0.484 63 E N 0.410 120.689 120.200 0.131 0.000 2.175 63 E HA 0.493 4.827 4.350 -0.027 0.000 0.278 63 E C -1.363 175.388 176.600 0.253 0.000 0.969 63 E CA -1.075 55.402 56.400 0.128 0.000 0.796 63 E CB 0.862 30.629 29.700 0.113 0.000 1.104 63 E HN 0.559 nan 8.360 nan 0.000 0.395 64 Y N 1.507 121.886 120.300 0.132 0.000 2.571 64 Y HA 0.473 5.007 4.550 -0.026 0.000 0.341 64 Y C -0.865 175.144 175.900 0.181 0.000 1.076 64 Y CA -1.405 56.793 58.100 0.163 0.000 1.029 64 Y CB 0.439 38.987 38.460 0.147 0.000 1.308 64 Y HN 0.312 nan 8.280 nan 0.000 0.461 65 I N 3.823 124.586 120.570 0.322 0.000 2.598 65 I HA 0.044 4.198 4.170 -0.027 0.000 0.284 65 I C 0.732 177.022 176.117 0.287 0.000 1.140 65 I CA 0.580 62.058 61.300 0.296 0.000 1.420 65 I CB 0.775 39.016 38.000 0.402 0.000 1.387 65 I HN 0.845 nan 8.210 nan 0.000 0.553 66 M N 4.201 123.909 119.600 0.180 0.000 2.491 66 M HA 0.241 4.705 4.480 -0.027 0.000 0.259 66 M C 0.342 176.736 176.300 0.156 0.000 1.163 66 M CA 0.451 55.849 55.300 0.163 0.000 1.109 66 M CB 0.551 33.188 32.600 0.062 0.000 1.353 66 M HN 0.579 nan 8.290 nan 0.000 0.500 67 E N 0.633 120.931 120.200 0.164 0.000 2.354 67 E HA 0.447 4.781 4.350 -0.027 0.000 0.283 67 E C -1.848 174.831 176.600 0.132 0.000 0.938 67 E CA -0.469 56.008 56.400 0.129 0.000 0.777 67 E CB 2.849 32.590 29.700 0.068 0.000 1.222 67 E HN -0.112 nan 8.360 nan 0.000 0.423 68 V N 3.145 123.126 119.914 0.112 0.000 2.487 68 V HA 0.603 4.706 4.120 -0.027 0.000 0.298 68 V C -0.384 175.682 176.094 -0.047 0.000 1.028 68 V CA -0.395 61.922 62.300 0.029 0.000 0.860 68 V CB 1.408 33.362 31.823 0.219 0.000 0.991 68 V HN 0.740 nan 8.190 nan 0.000 0.427 69 S N 2.876 118.423 115.700 -0.255 0.000 2.661 69 S HA 1.041 5.495 4.470 -0.027 0.000 0.285 69 S C -0.293 173.854 174.600 -0.755 0.000 1.138 69 S CA -0.105 57.778 58.200 -0.529 0.000 0.855 69 S CB 2.502 65.484 63.200 -0.363 0.000 1.136 69 S HN 1.506 nan 8.310 nan 0.000 0.484 70 G N -0.344 107.701 108.800 -1.259 0.000 2.341 70 G HA2 0.521 4.465 3.960 -0.027 0.000 0.299 70 G HA3 0.521 4.465 3.960 -0.027 0.000 0.299 70 G C -2.601 171.890 174.900 -0.682 0.000 1.274 70 G CA -0.658 43.998 45.100 -0.740 0.000 0.853 70 G HN 0.660 nan 8.290 nan 0.000 0.493 71 Y N -0.042 120.249 120.300 -0.014 0.000 2.492 71 Y HA 0.670 5.204 4.550 -0.027 0.000 0.346 71 Y C 0.398 176.468 175.900 0.284 0.000 0.997 71 Y CA -0.363 57.821 58.100 0.140 0.000 1.025 71 Y CB 2.777 41.262 38.460 0.042 0.000 1.263 71 Y HN 0.735 nan 8.280 nan 0.000 0.454 72 T N -0.490 114.305 114.554 0.401 0.000 2.856 72 T HA 0.956 5.290 4.350 -0.027 0.000 0.283 72 T C -0.115 174.710 174.700 0.209 0.000 1.008 72 T CA -0.572 61.695 62.100 0.279 0.000 0.997 72 T CB 1.880 70.870 68.868 0.205 0.000 0.992 72 T HN 1.025 nan 8.240 nan 0.000 0.454 73 G N 1.322 110.215 108.800 0.155 0.000 2.548 73 G HA2 0.421 4.365 3.960 -0.027 0.000 0.301 73 G HA3 0.421 4.365 3.960 -0.027 0.000 0.301 73 G C -1.714 173.236 174.900 0.084 0.000 1.349 73 G CA -0.930 44.236 45.100 0.109 0.000 0.792 73 G HN 0.815 nan 8.290 nan 0.000 0.481 74 N N -0.395 118.340 118.700 0.058 0.000 2.479 74 N HA 0.528 5.252 4.740 -0.027 0.000 0.285 74 N C -1.005 174.506 175.510 0.002 0.000 1.075 74 N CA -0.059 53.023 53.050 0.054 0.000 0.967 74 N CB 1.704 40.218 38.487 0.045 0.000 1.137 74 N HN 0.248 nan 8.380 nan 0.000 0.472 75 V N 2.253 122.171 119.914 0.006 0.000 2.482 75 V HA 0.204 4.308 4.120 -0.027 0.000 0.295 75 V C 0.384 176.529 176.094 0.085 0.000 1.026 75 V CA -0.682 61.542 62.300 -0.127 0.000 0.856 75 V CB 1.177 32.658 31.823 -0.570 0.000 1.001 75 V HN 0.871 nan 8.190 nan 0.000 0.424 76 S N 3.557 119.311 115.700 0.089 0.000 3.521 76 S HA -0.217 4.237 4.470 -0.027 0.000 0.328 76 S C 1.439 176.076 174.600 0.061 0.000 1.165 76 S CA 1.655 59.962 58.200 0.179 0.000 0.941 76 S CB -1.282 62.178 63.200 0.433 0.000 0.951 76 S HN 2.277 nan 8.310 nan 0.000 0.539 77 G N -1.518 107.275 108.800 -0.011 0.000 2.195 77 G HA2 -0.307 3.636 3.960 -0.027 0.000 0.246 77 G HA3 -0.307 3.636 3.960 -0.027 0.000 0.246 77 G C -0.238 174.544 174.900 -0.197 0.000 0.984 77 G CA 0.227 45.234 45.100 -0.154 0.000 0.633 77 G HN 0.687 nan 8.290 nan 0.000 0.525 78 Y N -0.019 120.395 120.300 0.190 0.000 2.360 78 Y HA 0.604 5.139 4.550 -0.026 0.000 0.337 78 Y C 0.641 176.638 175.900 0.161 0.000 1.039 78 Y CA -1.069 57.154 58.100 0.204 0.000 1.109 78 Y CB 2.025 40.676 38.460 0.319 0.000 1.201 78 Y HN 0.043 nan 8.280 nan 0.000 0.458 79 V N 5.219 125.312 119.914 0.299 0.000 2.455 79 V HA 0.469 4.573 4.120 -0.027 0.000 0.273 79 V C 0.002 176.238 176.094 0.238 0.000 1.045 79 V CA -0.359 62.066 62.300 0.208 0.000 0.976 79 V CB 0.390 32.305 31.823 0.153 0.000 0.993 79 V HN 0.650 nan 8.190 nan 0.000 0.475 80 V N 3.292 123.330 119.914 0.207 0.000 3.182 80 V HA 0.656 4.760 4.120 -0.027 0.000 0.308 80 V C -0.488 175.719 176.094 0.187 0.000 1.240 80 V CA -0.978 61.450 62.300 0.214 0.000 1.063 80 V CB 2.142 34.123 31.823 0.262 0.000 1.076 80 V HN 0.315 nan 8.190 nan 0.000 0.446 81 V N 2.372 122.404 119.914 0.197 0.000 2.372 81 V HA 0.376 4.480 4.120 -0.027 0.000 0.261 81 V C 1.395 177.600 176.094 0.185 0.000 1.055 81 V CA -0.064 62.373 62.300 0.227 0.000 0.930 81 V CB 0.080 32.035 31.823 0.220 0.000 1.031 81 V HN 0.901 nan 8.190 nan 0.000 0.479 82 R N 2.566 123.177 120.500 0.186 0.000 2.161 82 R HA 0.099 4.423 4.340 -0.027 0.000 0.213 82 R C 0.617 176.996 176.300 0.132 0.000 1.055 82 R CA 0.762 56.933 56.100 0.119 0.000 0.996 82 R CB 0.265 30.611 30.300 0.076 0.000 0.901 82 R HN 0.735 nan 8.270 nan 0.000 0.456 83 S N -0.253 115.555 115.700 0.180 0.000 2.556 83 S HA 0.597 5.051 4.470 -0.027 0.000 0.271 83 S C -1.304 173.363 174.600 0.112 0.000 1.135 83 S CA -1.024 57.254 58.200 0.130 0.000 0.858 83 S CB 2.227 65.499 63.200 0.120 0.000 1.114 83 S HN -0.055 nan 8.310 nan 0.000 0.468 84 L N 1.181 122.436 121.223 0.053 0.000 2.455 84 L HA 0.791 5.115 4.340 -0.027 0.000 0.264 84 L C -0.829 175.992 176.870 -0.082 0.000 0.968 84 L CA 0.130 54.942 54.840 -0.047 0.000 0.827 84 L CB 2.349 44.408 42.059 0.000 0.000 1.317 84 L HN 1.058 nan 8.230 nan 0.000 0.407 85 T N 3.498 117.891 114.554 -0.268 0.000 2.921 85 T HA 0.632 4.966 4.350 -0.027 0.000 0.297 85 T C -1.122 173.423 174.700 -0.257 0.000 1.013 85 T CA -0.200 61.802 62.100 -0.164 0.000 0.990 85 T CB 0.751 69.536 68.868 -0.138 0.000 1.023 85 T HN 0.114 nan 8.240 nan 0.000 0.447 86 F N 2.398 122.457 119.950 0.182 0.000 2.449 86 F HA 0.546 5.057 4.527 -0.028 0.000 0.342 86 F C 0.444 176.386 175.800 0.237 0.000 1.127 86 F CA -1.001 57.135 58.000 0.227 0.000 0.975 86 F CB 1.606 40.757 39.000 0.252 0.000 1.146 86 F HN 0.245 nan 8.300 nan 0.000 0.444 87 K N 2.851 123.432 120.400 0.302 0.000 2.307 87 K HA 0.528 4.832 4.320 -0.027 0.000 0.263 87 K C -0.241 176.475 176.600 0.193 0.000 0.973 87 K CA -0.378 56.028 56.287 0.198 0.000 0.846 87 K CB 1.115 33.667 32.500 0.087 0.000 1.100 87 K HN 0.811 nan 8.250 nan 0.000 0.438 88 T N -0.206 114.453 114.554 0.175 0.000 2.889 88 T HA 0.185 4.518 4.350 -0.027 0.000 0.278 88 T C 1.081 175.744 174.700 -0.061 0.000 0.995 88 T CA -0.747 61.395 62.100 0.070 0.000 0.966 88 T CB 0.792 69.754 68.868 0.156 0.000 1.237 88 T HN 0.660 nan 8.240 nan 0.000 0.591 89 N N -0.075 118.489 118.700 -0.227 0.000 2.571 89 N HA -0.015 4.709 4.740 -0.027 0.000 0.189 89 N C 0.893 176.343 175.510 -0.100 0.000 1.154 89 N CA 0.382 53.303 53.050 -0.216 0.000 0.907 89 N CB -0.095 38.154 38.487 -0.397 0.000 0.977 89 N HN 0.658 nan 8.380 nan 0.000 0.449 90 K N -0.886 119.482 120.400 -0.053 0.000 2.380 90 K HA 0.161 4.465 4.320 -0.027 0.000 0.200 90 K C -0.217 176.354 176.600 -0.048 0.000 1.201 90 K CA 0.384 56.655 56.287 -0.026 0.000 0.916 90 K CB 0.479 32.985 32.500 0.011 0.000 1.187 90 K HN 0.003 nan 8.250 nan 0.000 0.498 91 K N 0.180 120.541 120.400 -0.065 0.000 2.533 91 K HA 0.334 4.638 4.320 -0.027 0.000 0.284 91 K C -0.998 175.471 176.600 -0.219 0.000 1.025 91 K CA -0.651 55.516 56.287 -0.200 0.000 0.900 91 K CB 0.968 33.230 32.500 -0.397 0.000 1.519 91 K HN -0.256 nan 8.250 nan 0.000 0.432 92 T N 1.641 116.024 114.554 -0.284 0.000 2.770 92 T HA 0.499 4.833 4.350 -0.027 0.000 0.283 92 T C -1.038 173.497 174.700 -0.275 0.000 0.988 92 T CA -0.413 61.593 62.100 -0.157 0.000 0.957 92 T CB -0.026 68.786 68.868 -0.092 0.000 0.930 92 T HN 0.246 nan 8.240 nan 0.000 0.443 93 Y N 2.153 122.506 120.300 0.089 0.000 2.385 93 Y HA 0.622 5.156 4.550 -0.026 0.000 0.341 93 Y C 0.987 176.861 175.900 -0.044 0.000 0.965 93 Y CA -0.169 58.000 58.100 0.115 0.000 1.180 93 Y CB 1.280 39.912 38.460 0.287 0.000 1.139 93 Y HN 1.038 nan 8.280 nan 0.000 0.502 94 G N 3.463 112.077 108.800 -0.309 0.000 2.353 94 G HA2 0.061 4.005 3.960 -0.027 0.000 0.424 94 G HA3 0.061 4.005 3.960 -0.027 0.000 0.424 94 G C -3.213 171.435 174.900 -0.419 0.000 1.320 94 G CA -1.452 43.219 45.100 -0.715 0.000 0.995 94 G HN 0.391 nan 8.290 nan 0.000 0.580 95 P HA 0.537 nan 4.420 nan 0.000 0.280 95 P C -1.495 175.474 177.300 -0.552 0.000 1.244 95 P CA -0.054 62.813 63.100 -0.388 0.000 0.784 95 P CB 0.598 32.187 31.700 -0.186 0.000 0.913 96 Y N 1.152 121.322 120.300 -0.217 0.000 2.341 96 Y HA 0.566 5.100 4.550 -0.027 0.000 0.337 96 Y C 1.377 176.997 175.900 -0.466 0.000 1.014 96 Y CA 0.558 58.308 58.100 -0.584 0.000 1.111 96 Y CB 1.606 39.761 38.460 -0.509 0.000 1.194 96 Y HN 0.923 nan 8.280 nan 0.000 0.462 97 G N 0.576 109.127 108.800 -0.415 0.000 2.416 97 G HA2 -0.067 3.877 3.960 -0.027 0.000 0.203 97 G HA3 -0.067 3.877 3.960 -0.027 0.000 0.203 97 G C -1.823 173.099 174.900 0.036 0.000 1.227 97 G CA -0.787 44.346 45.100 0.055 0.000 1.041 97 G HN 0.562 nan 8.290 nan 0.000 0.546 98 V N 1.465 121.398 119.914 0.032 0.000 2.347 98 V HA 0.528 4.632 4.120 -0.027 0.000 0.280 98 V C 1.112 177.124 176.094 -0.137 0.000 1.021 98 V CA 0.397 62.673 62.300 -0.039 0.000 0.847 98 V CB 1.110 32.920 31.823 -0.022 0.000 0.990 98 V HN 1.419 nan 8.190 nan 0.000 0.444 99 T N 0.632 115.030 114.554 -0.260 0.000 4.309 99 T HA 0.256 4.589 4.350 -0.027 0.000 0.242 99 T C 0.236 174.412 174.700 -0.872 0.000 1.142 99 T CA -0.125 61.589 62.100 -0.644 0.000 1.042 99 T CB -0.112 68.442 68.868 -0.523 0.000 1.366 99 T HN 0.545 nan 8.240 nan 0.000 0.942 100 S N 0.418 115.791 115.700 -0.545 0.000 2.536 100 S HA 0.830 5.284 4.470 -0.027 0.000 0.287 100 S C 0.318 174.890 174.600 -0.047 0.000 1.101 100 S CA 0.432 58.451 58.200 -0.301 0.000 0.950 100 S CB 1.196 64.308 63.200 -0.147 0.000 1.056 100 S HN 1.356 nan 8.310 nan 0.000 0.481 101 G N 2.064 110.915 108.800 0.085 0.000 2.301 101 G HA2 0.071 4.014 3.960 -0.027 0.000 0.194 101 G HA3 0.071 4.014 3.960 -0.027 0.000 0.194 101 G C -0.276 174.805 174.900 0.301 0.000 1.266 101 G CA 0.006 45.222 45.100 0.193 0.000 1.210 101 G HN 1.754 nan 8.290 nan 0.000 0.524 102 T N 1.035 115.747 114.554 0.263 0.000 2.771 102 T HA 0.747 5.081 4.350 -0.027 0.000 0.281 102 T C -2.263 172.477 174.700 0.068 0.000 0.982 102 T CA -0.899 61.302 62.100 0.169 0.000 0.978 102 T CB 2.502 71.435 68.868 0.109 0.000 0.930 102 T HN 0.607 nan 8.240 nan 0.000 0.447 103 P HA 0.440 nan 4.420 nan 0.000 0.274 103 P C -0.938 176.271 177.300 -0.151 0.000 1.237 103 P CA -0.421 62.349 63.100 -0.550 0.000 0.793 103 P CB 0.446 31.766 31.700 -0.632 0.000 0.977 104 F N -0.994 118.792 119.950 -0.273 0.000 2.654 104 F HA 0.660 5.171 4.527 -0.027 0.000 0.308 104 F C -1.559 174.168 175.800 -0.121 0.000 1.108 104 F CA -0.988 56.927 58.000 -0.141 0.000 0.957 104 F CB 1.759 40.708 39.000 -0.084 0.000 1.309 104 F HN 0.404 nan 8.300 nan 0.000 0.446 105 N N 2.285 121.013 118.700 0.047 0.000 2.446 105 N HA 0.493 5.217 4.740 -0.027 0.000 0.272 105 N C -2.611 172.955 175.510 0.093 0.000 1.127 105 N CA -0.582 52.447 53.050 -0.035 0.000 0.896 105 N CB 2.281 40.695 38.487 -0.121 0.000 1.658 105 N HN 1.019 nan 8.380 nan 0.000 0.483 106 L N 1.631 122.919 121.223 0.109 0.000 2.417 106 L HA 0.604 4.928 4.340 -0.027 0.000 0.259 106 L C -2.864 174.062 176.870 0.092 0.000 1.023 106 L CA -1.240 53.664 54.840 0.107 0.000 0.901 106 L CB 1.457 43.601 42.059 0.142 0.000 1.227 106 L HN 0.437 nan 8.230 nan 0.000 0.454 107 P HA 0.469 nan 4.420 nan 0.000 0.286 107 P C -0.984 176.363 177.300 0.079 0.000 1.261 107 P CA -0.176 62.965 63.100 0.068 0.000 0.821 107 P CB 1.374 33.099 31.700 0.043 0.000 1.013 108 I N 2.026 122.657 120.570 0.100 0.000 2.418 108 I HA 0.251 4.405 4.170 -0.027 0.000 0.287 108 I C 1.185 177.366 176.117 0.106 0.000 1.008 108 I CA -0.285 61.079 61.300 0.106 0.000 1.104 108 I CB 2.052 40.138 38.000 0.143 0.000 1.264 108 I HN 0.342 nan 8.210 nan 0.000 0.438 109 E N 3.693 123.942 120.200 0.081 0.000 2.102 109 E HA 0.064 4.398 4.350 -0.027 0.000 0.190 109 E C 0.426 177.076 176.600 0.083 0.000 0.971 109 E CA 0.544 56.989 56.400 0.076 0.000 0.821 109 E CB 0.436 30.167 29.700 0.052 0.000 0.777 109 E HN 0.549 nan 8.360 nan 0.000 0.460 110 N N -0.590 118.151 118.700 0.069 0.000 2.336 110 N HA 0.370 5.093 4.740 -0.027 0.000 0.290 110 N C -0.900 174.638 175.510 0.047 0.000 1.058 110 N CA 0.212 53.294 53.050 0.053 0.000 0.865 110 N CB 1.946 40.453 38.487 0.034 0.000 1.581 110 N HN 0.198 nan 8.380 nan 0.000 0.480 111 G N 1.428 110.247 108.800 0.032 0.000 2.371 111 G HA2 0.080 4.023 3.960 -0.027 0.000 0.663 111 G HA3 0.080 4.023 3.960 -0.027 0.000 0.663 111 G C -2.023 172.904 174.900 0.045 0.000 1.311 111 G CA -0.900 44.217 45.100 0.029 0.000 0.985 111 G HN 0.485 nan 8.290 nan 0.000 0.566 112 L N -0.445 120.812 121.223 0.057 0.000 2.393 112 L HA 0.633 4.957 4.340 -0.027 0.000 0.260 112 L C 0.137 177.082 176.870 0.126 0.000 1.002 112 L CA -1.073 53.826 54.840 0.099 0.000 0.818 112 L CB 2.344 44.444 42.059 0.068 0.000 1.369 112 L HN 0.565 nan 8.230 nan 0.000 0.412 113 I N 2.377 123.048 120.570 0.168 0.000 2.396 113 I HA 0.088 4.241 4.170 -0.027 0.000 0.289 113 I C 0.788 176.997 176.117 0.153 0.000 1.056 113 I CA -0.149 61.229 61.300 0.129 0.000 1.365 113 I CB 1.257 39.342 38.000 0.143 0.000 1.407 113 I HN 0.438 nan 8.210 nan 0.000 0.509 114 V N 2.467 122.465 119.914 0.140 0.000 3.253 114 V HA 0.707 4.811 4.120 -0.027 0.000 0.320 114 V C 0.346 176.564 176.094 0.208 0.000 1.442 114 V CA 0.008 62.425 62.300 0.195 0.000 1.097 114 V CB -0.087 31.813 31.823 0.128 0.000 1.008 114 V HN 0.862 nan 8.190 nan 0.000 0.463 115 G N -0.274 108.627 108.800 0.168 0.000 2.387 115 G HA2 0.571 4.514 3.960 -0.027 0.000 0.294 115 G HA3 0.571 4.514 3.960 -0.027 0.000 0.294 115 G C -1.859 173.158 174.900 0.196 0.000 1.509 115 G CA -0.601 44.639 45.100 0.233 0.000 0.806 115 G HN 0.103 nan 8.290 nan 0.000 0.546 116 F N 0.169 120.521 119.950 0.670 0.000 2.588 116 F HA 0.797 5.308 4.527 -0.028 0.000 0.314 116 F C 0.308 176.436 175.800 0.547 0.000 1.069 116 F CA -0.722 57.687 58.000 0.682 0.000 0.931 116 F CB 3.087 42.589 39.000 0.836 0.000 1.260 116 F HN 0.713 nan 8.300 nan 0.000 0.465 117 K N 0.561 121.216 120.400 0.425 0.000 2.536 117 K HA 0.964 5.268 4.320 -0.027 0.000 0.269 117 K C -0.866 175.352 176.600 -0.638 0.000 0.965 117 K CA -1.004 55.154 56.287 -0.215 0.000 0.860 117 K CB 2.652 35.178 32.500 0.044 0.000 1.423 117 K HN 0.896 nan 8.250 nan 0.000 0.438 118 G N -0.038 107.962 108.800 -1.334 0.000 2.399 118 G HA2 0.373 4.317 3.960 -0.027 0.000 0.256 118 G HA3 0.373 4.317 3.960 -0.027 0.000 0.256 118 G C -1.669 172.616 174.900 -1.025 0.000 1.236 118 G CA -0.121 44.418 45.100 -0.934 0.000 0.914 118 G HN 0.790 nan 8.290 nan 0.000 0.482 119 S N -1.066 114.142 115.700 -0.820 0.000 2.533 119 S HA 0.755 5.209 4.470 -0.027 0.000 0.271 119 S C -1.631 172.825 174.600 -0.240 0.000 1.143 119 S CA -0.629 57.283 58.200 -0.479 0.000 0.891 119 S CB 1.216 63.962 63.200 -0.756 0.000 1.105 119 S HN 0.841 nan 8.310 nan 0.000 0.468 120 I N 3.488 123.965 120.570 -0.155 0.000 2.534 120 I HA 0.544 4.697 4.170 -0.027 0.000 0.288 120 I C 0.746 176.513 176.117 -0.583 0.000 1.077 120 I CA -0.698 60.447 61.300 -0.258 0.000 1.051 120 I CB 2.097 39.987 38.000 -0.183 0.000 1.234 120 I HN 0.805 nan 8.210 nan 0.000 0.425 121 G N 3.363 111.730 108.800 -0.721 0.000 2.887 121 G HA2 0.154 4.098 3.960 -0.027 0.000 0.210 121 G HA3 0.154 4.098 3.960 -0.027 0.000 0.210 121 G C 0.644 174.877 174.900 -1.111 0.000 1.964 121 G CA 0.193 44.471 45.100 -1.371 0.000 0.738 121 G HN 0.548 nan 8.290 nan 0.000 0.790 122 Y N -0.986 118.867 120.300 -0.744 0.000 2.263 122 Y HA 0.074 4.608 4.550 -0.026 0.000 0.292 122 Y C 0.995 176.272 175.900 -1.039 0.000 1.130 122 Y CA 0.319 57.851 58.100 -0.947 0.000 1.179 122 Y CB 0.257 37.778 38.460 -1.564 0.000 0.998 122 Y HN 0.133 nan 8.280 nan 0.000 0.532 123 W N -1.186 120.142 121.300 0.047 0.000 3.040 123 W HA 0.338 4.982 4.660 -0.027 0.000 0.344 123 W C -1.177 175.282 176.519 -0.099 0.000 1.201 123 W CA -1.786 55.563 57.345 0.007 0.000 1.119 123 W CB 0.504 30.037 29.460 0.120 0.000 1.478 123 W HN -0.452 nan 8.180 nan 0.000 0.586 124 L N 2.915 124.231 121.223 0.156 0.000 2.530 124 L HA 0.056 4.379 4.340 -0.027 0.000 0.273 124 L C 1.004 177.923 176.870 0.081 0.000 1.141 124 L CA 0.998 55.858 54.840 0.034 0.000 0.905 124 L CB -0.151 41.898 42.059 -0.017 0.000 1.202 124 L HN 0.241 nan 8.230 nan 0.000 0.473 125 D N 4.433 124.826 120.400 -0.012 0.000 2.091 125 D HA -0.052 4.572 4.640 -0.027 0.000 0.199 125 D C -0.296 176.102 176.300 0.163 0.000 0.980 125 D CA 1.827 55.860 54.000 0.055 0.000 0.831 125 D CB 0.040 40.822 40.800 -0.030 0.000 0.987 125 D HN 0.618 nan 8.370 nan 0.000 0.460 126 Y N -1.235 119.114 120.300 0.080 0.000 2.713 126 Y HA 0.490 5.023 4.550 -0.029 0.000 0.335 126 Y C -1.504 174.483 175.900 0.145 0.000 1.222 126 Y CA -2.081 56.061 58.100 0.071 0.000 1.061 126 Y CB 0.596 39.034 38.460 -0.036 0.000 1.314 126 Y HN -0.107 nan 8.280 nan 0.000 0.453 127 F N -1.039 118.971 119.950 0.099 0.000 2.693 127 F HA 0.912 5.422 4.527 -0.029 0.000 0.309 127 F C -1.541 174.288 175.800 0.048 0.000 1.129 127 F CA -1.218 56.794 58.000 0.020 0.000 0.948 127 F CB 1.605 40.589 39.000 -0.026 0.000 1.315 127 F HN 0.602 nan 8.300 nan 0.000 0.447 128 S N 1.658 117.335 115.700 -0.038 0.000 2.627 128 S HA 0.843 5.296 4.470 -0.027 0.000 0.283 128 S C -1.149 173.495 174.600 0.074 0.000 1.127 128 S CA -0.953 57.147 58.200 -0.168 0.000 0.863 128 S CB 2.026 65.133 63.200 -0.155 0.000 1.121 128 S HN 0.686 nan 8.310 nan 0.000 0.479 129 M N 1.720 121.301 119.600 -0.032 0.000 2.457 129 M HA 0.461 4.925 4.480 -0.027 0.000 0.300 129 M C -1.805 174.470 176.300 -0.042 0.000 1.141 129 M CA -0.528 54.773 55.300 0.003 0.000 0.901 129 M CB 1.689 34.288 32.600 -0.001 0.000 1.687 129 M HN 0.581 nan 8.290 nan 0.000 0.449 130 Y N 2.819 123.066 120.300 -0.088 0.000 2.316 130 Y HA 0.512 5.046 4.550 -0.028 0.000 0.331 130 Y C -0.275 175.602 175.900 -0.039 0.000 1.083 130 Y CA -0.116 57.955 58.100 -0.049 0.000 1.206 130 Y CB 0.670 39.111 38.460 -0.030 0.000 1.195 130 Y HN 0.462 nan 8.280 nan 0.000 0.497 131 L N 2.799 124.078 121.223 0.093 0.000 2.346 131 L HA 0.691 5.015 4.340 -0.027 0.000 0.274 131 L C -0.173 176.737 176.870 0.067 0.000 1.007 131 L CA -0.588 54.294 54.840 0.071 0.000 0.818 131 L CB 2.076 44.156 42.059 0.036 0.000 1.284 131 L HN 0.625 nan 8.230 nan 0.000 0.424 132 S N 1.745 117.483 115.700 0.063 0.000 2.615 132 S HA 0.689 5.142 4.470 -0.027 0.000 0.269 132 S C -1.000 173.619 174.600 0.032 0.000 1.161 132 S CA -0.578 57.648 58.200 0.045 0.000 0.817 132 S CB 1.439 64.668 63.200 0.048 0.000 1.131 132 S HN 0.447 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.234 121.223 0.018 0.000 2.949 133 L HA 0.000 4.324 4.340 -0.027 0.000 0.249 133 L CA 0.000 54.843 54.840 0.005 0.000 0.813 133 L CB 0.000 42.060 42.059 0.001 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502