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 3emj_1_J DATA FIRST_RESID 6 DATA SEQUENCE IKAKANNNEI NVIIEIPMNS GPIKYEFDKE SGALFVDRFM QTTMSYPCNY DATA SEQUENCE GFIPDTLSND GDPVDVLVVA HHPVVPGSVI KCRAIGVLMM EDESGLDEKI DATA SEQUENCE IAVPTSKLDI TFDHIKELDD LCEMLKKRIV HFFEHYKDLE KGKWVKVTGW DATA SEQUENCE GDKVKAETLI KEGIDRN 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.082 176.117 -0.058 0.000 1.063 6 I CA 0.000 61.258 61.300 -0.070 0.000 1.566 6 I CB 0.000 37.936 38.000 -0.107 0.000 1.214 7 K N 3.051 123.419 120.400 -0.053 0.000 2.118 7 K HA 0.620 4.941 4.320 0.002 0.000 0.264 7 K C 1.071 177.641 176.600 -0.051 0.000 1.000 7 K CA -0.197 56.065 56.287 -0.042 0.000 0.929 7 K CB 1.734 34.213 32.500 -0.034 0.000 1.021 7 K HN 0.723 nan 8.250 nan 0.000 0.463 8 A N 3.056 125.853 122.820 -0.038 0.000 1.927 8 A HA -0.185 4.136 4.320 0.002 0.000 0.220 8 A C 0.342 177.897 177.584 -0.048 0.000 1.185 8 A CA 1.533 53.546 52.037 -0.041 0.000 0.639 8 A CB -0.166 18.820 19.000 -0.023 0.000 0.820 8 A HN 0.605 nan 8.150 nan 0.000 0.451 9 K N -1.336 119.040 120.400 -0.040 0.000 2.316 9 K HA 0.644 4.965 4.320 0.002 0.000 0.251 9 K C -0.052 176.525 176.600 -0.038 0.000 0.934 9 K CA -0.001 56.263 56.287 -0.038 0.000 0.802 9 K CB 2.181 34.665 32.500 -0.028 0.000 1.171 9 K HN 0.264 nan 8.250 nan 0.000 0.426 10 A N 2.362 125.158 122.820 -0.039 0.000 3.538 10 A HA 0.392 4.714 4.320 0.002 0.000 0.174 10 A C -0.040 177.528 177.584 -0.027 0.000 1.733 10 A CA -0.514 51.502 52.037 -0.035 0.000 0.888 10 A CB 0.083 19.059 19.000 -0.040 0.000 1.804 10 A HN 0.730 nan 8.150 nan 0.000 0.626 11 N N -0.018 118.667 118.700 -0.024 0.000 2.408 11 N HA 0.188 4.929 4.740 0.002 0.000 0.260 11 N C -0.657 174.843 175.510 -0.017 0.000 1.242 11 N CA 0.193 53.232 53.050 -0.018 0.000 0.959 11 N CB 0.147 38.624 38.487 -0.015 0.000 1.201 11 N HN 0.595 nan 8.380 nan 0.000 0.511 12 N N 0.372 119.065 118.700 -0.013 0.000 2.721 12 N HA -0.252 4.489 4.740 0.002 0.000 0.249 12 N C -0.497 175.005 175.510 -0.013 0.000 1.072 12 N CA 0.641 53.684 53.050 -0.011 0.000 0.710 12 N CB -1.210 37.272 38.487 -0.009 0.000 0.993 12 N HN 0.778 nan 8.380 nan 0.000 0.547 13 N N -1.344 117.347 118.700 -0.015 0.000 2.782 13 N HA -0.215 4.526 4.740 0.002 0.000 0.251 13 N C -1.050 174.447 175.510 -0.023 0.000 1.101 13 N CA 0.993 54.033 53.050 -0.016 0.000 0.764 13 N CB -0.373 38.106 38.487 -0.012 0.000 1.122 13 N HN 0.591 nan 8.380 nan 0.000 0.561 14 E N 0.792 120.976 120.200 -0.027 0.000 2.349 14 E HA 0.451 4.802 4.350 0.002 0.000 0.262 14 E C 0.493 177.067 176.600 -0.044 0.000 1.088 14 E CA -0.113 56.265 56.400 -0.037 0.000 0.899 14 E CB 0.994 30.671 29.700 -0.038 0.000 1.044 14 E HN 0.371 nan 8.360 nan 0.000 0.420 15 I N -1.226 119.311 120.570 -0.055 0.000 2.530 15 I HA 0.441 4.612 4.170 0.002 0.000 0.297 15 I C -0.589 175.477 176.117 -0.085 0.000 1.011 15 I CA -1.166 60.095 61.300 -0.065 0.000 1.107 15 I CB 1.599 39.560 38.000 -0.063 0.000 1.285 15 I HN 0.154 nan 8.210 nan 0.000 0.436 16 N N 4.665 123.307 118.700 -0.096 0.000 2.430 16 N HA 0.335 5.076 4.740 0.002 0.000 0.265 16 N C -0.831 174.577 175.510 -0.170 0.000 1.100 16 N CA -0.219 52.755 53.050 -0.126 0.000 0.961 16 N CB 2.103 40.514 38.487 -0.126 0.000 1.075 16 N HN 0.443 nan 8.380 nan 0.000 0.478 17 V N 4.148 123.949 119.914 -0.188 0.000 2.357 17 V HA 0.389 4.511 4.120 0.002 0.000 0.284 17 V C 0.614 176.515 176.094 -0.323 0.000 1.018 17 V CA -0.773 61.374 62.300 -0.255 0.000 0.841 17 V CB 1.223 32.931 31.823 -0.192 0.000 0.991 17 V HN 0.460 nan 8.190 nan 0.000 0.437 18 I N 5.702 125.946 120.570 -0.544 0.000 2.379 18 I HA 0.235 4.406 4.170 0.002 0.000 0.290 18 I C -0.121 175.797 176.117 -0.331 0.000 1.063 18 I CA -0.308 60.675 61.300 -0.528 0.000 1.351 18 I CB 0.774 38.259 38.000 -0.858 0.000 1.410 18 I HN 0.364 nan 8.210 nan 0.000 0.505 19 I N 7.033 127.531 120.570 -0.120 0.000 2.452 19 I HA 0.064 4.235 4.170 0.002 0.000 0.287 19 I C 1.204 177.405 176.117 0.140 0.000 1.079 19 I CA 0.465 61.760 61.300 -0.009 0.000 1.387 19 I CB 0.624 38.615 38.000 -0.014 0.000 1.404 19 I HN 0.717 nan 8.210 nan 0.000 0.522 20 E N 5.370 125.673 120.200 0.171 0.000 2.201 20 E HA 0.256 4.607 4.350 0.002 0.000 0.193 20 E C -0.096 176.577 176.600 0.122 0.000 0.957 20 E CA 0.648 57.171 56.400 0.204 0.000 0.858 20 E CB 0.592 30.473 29.700 0.301 0.000 0.816 20 E HN 0.490 nan 8.360 nan 0.000 0.475 21 I N 2.095 122.722 120.570 0.094 0.000 2.478 21 I HA 0.289 4.460 4.170 0.002 0.000 0.287 21 I C -2.637 173.465 176.117 -0.024 0.000 1.042 21 I CA -2.670 58.630 61.300 0.001 0.000 1.067 21 I CB 2.153 39.970 38.000 -0.305 0.000 1.233 21 I HN -0.217 nan 8.210 nan 0.000 0.431 22 P HA 0.224 nan 4.420 nan 0.000 0.276 22 P C -0.526 176.793 177.300 0.032 0.000 1.244 22 P CA -0.698 62.420 63.100 0.029 0.000 0.801 22 P CB 0.562 32.288 31.700 0.044 0.000 1.006 23 M N 0.286 119.912 119.600 0.043 0.000 2.245 23 M HA 0.190 4.671 4.480 0.002 0.000 0.344 23 M C -0.121 176.208 176.300 0.048 0.000 1.170 23 M CA 0.432 55.757 55.300 0.043 0.000 1.135 23 M CB -0.333 32.290 32.600 0.038 0.000 1.574 23 M HN 0.255 nan 8.290 nan 0.000 0.452 24 N N 0.927 119.650 118.700 0.038 0.000 2.747 24 N HA -0.149 4.593 4.740 0.002 0.000 0.249 24 N C 0.086 175.635 175.510 0.066 0.000 1.107 24 N CA 1.277 54.354 53.050 0.046 0.000 0.707 24 N CB -1.691 36.823 38.487 0.044 0.000 1.054 24 N HN 0.949 nan 8.380 nan 0.000 0.555 25 S N -1.808 113.940 115.700 0.081 0.000 2.554 25 S HA 0.532 5.003 4.470 0.002 0.000 0.226 25 S C 1.162 175.820 174.600 0.097 0.000 0.980 25 S CA 0.638 58.892 58.200 0.089 0.000 0.939 25 S CB 1.207 64.464 63.200 0.096 0.000 0.832 25 S HN 1.061 nan 8.310 nan 0.000 0.486 26 G N 2.778 111.639 108.800 0.103 0.000 2.445 26 G HA2 -0.114 3.848 3.960 0.002 0.000 0.212 26 G HA3 -0.114 3.848 3.960 0.002 0.000 0.212 26 G C -2.481 172.489 174.900 0.116 0.000 1.217 26 G CA -0.173 44.987 45.100 0.101 0.000 1.002 26 G HN 0.246 nan 8.290 nan 0.000 0.574 27 P HA 0.298 nan 4.420 nan 0.000 0.257 27 P C 0.632 177.935 177.300 0.005 0.000 1.241 27 P CA 0.176 63.336 63.100 0.099 0.000 0.816 27 P CB 0.280 32.057 31.700 0.128 0.000 1.150 28 I N 1.453 121.954 120.570 -0.114 0.000 2.379 28 I HA 0.161 4.332 4.170 0.002 0.000 0.290 28 I C 0.780 176.644 176.117 -0.422 0.000 1.063 28 I CA -0.447 60.584 61.300 -0.448 0.000 1.351 28 I CB 0.112 37.666 38.000 -0.742 0.000 1.410 28 I HN -0.076 nan 8.210 nan 0.000 0.505 29 K N 7.624 127.813 120.400 -0.352 0.000 2.244 29 K HA 0.247 4.568 4.320 0.002 0.000 0.263 29 K C -0.989 175.463 176.600 -0.247 0.000 1.103 29 K CA -0.418 55.779 56.287 -0.150 0.000 0.966 29 K CB 0.244 32.762 32.500 0.031 0.000 1.429 29 K HN 0.276 nan 8.250 nan 0.000 0.434 30 Y N 1.816 122.075 120.300 -0.070 0.000 2.326 30 Y HA 0.168 4.719 4.550 0.002 0.000 0.333 30 Y C 0.378 176.262 175.900 -0.025 0.000 1.240 30 Y CA -0.088 57.960 58.100 -0.088 0.000 1.365 30 Y CB 0.995 39.369 38.460 -0.143 0.000 1.289 30 Y HN 0.549 nan 8.280 nan 0.000 0.548 31 E N 1.689 121.973 120.200 0.140 0.000 2.321 31 E HA 0.357 4.708 4.350 0.002 0.000 0.278 31 E C -1.886 174.754 176.600 0.065 0.000 0.902 31 E CA -0.740 55.730 56.400 0.117 0.000 0.758 31 E CB 0.992 30.757 29.700 0.108 0.000 1.213 31 E HN 0.428 nan 8.360 nan 0.000 0.426 32 F N 2.495 122.523 119.950 0.130 0.000 2.467 32 F HA 0.104 4.632 4.527 0.002 0.000 0.362 32 F C 0.815 176.644 175.800 0.049 0.000 1.090 32 F CA 0.048 58.121 58.000 0.121 0.000 1.202 32 F CB 0.640 39.729 39.000 0.149 0.000 1.113 32 F HN 0.395 nan 8.300 nan 0.000 0.541 33 D N 3.604 124.205 120.400 0.335 0.000 2.346 33 D HA 0.017 4.658 4.640 0.002 0.000 0.260 33 D C 0.908 177.288 176.300 0.134 0.000 1.252 33 D CA 0.063 54.160 54.000 0.162 0.000 0.895 33 D CB 0.906 41.823 40.800 0.195 0.000 1.097 33 D HN 0.285 nan 8.370 nan 0.000 0.489 34 K N 2.623 123.035 120.400 0.020 0.000 2.280 34 K HA -0.116 4.205 4.320 0.002 0.000 0.202 34 K C 1.547 178.152 176.600 0.008 0.000 1.047 34 K CA 0.814 57.089 56.287 -0.020 0.000 0.942 34 K CB 0.041 32.489 32.500 -0.086 0.000 0.739 34 K HN 0.553 nan 8.250 nan 0.000 0.457 35 E N -0.320 119.890 120.200 0.016 0.000 2.008 35 E HA -0.107 4.244 4.350 0.002 0.000 0.191 35 E C 1.378 178.010 176.600 0.053 0.000 0.986 35 E CA 1.636 58.050 56.400 0.023 0.000 0.807 35 E CB 0.062 29.770 29.700 0.013 0.000 0.766 35 E HN 0.305 nan 8.360 nan 0.000 0.450 36 S N -1.629 114.127 115.700 0.094 0.000 2.524 36 S HA 0.247 4.718 4.470 0.002 0.000 0.215 36 S C 1.510 176.193 174.600 0.139 0.000 0.986 36 S CA 0.395 58.665 58.200 0.116 0.000 0.911 36 S CB 0.886 64.182 63.200 0.161 0.000 0.805 36 S HN 0.541 nan 8.310 nan 0.000 0.501 37 G N 1.286 110.185 108.800 0.165 0.000 2.175 37 G HA2 -0.198 3.763 3.960 0.002 0.000 0.265 37 G HA3 -0.198 3.763 3.960 0.002 0.000 0.265 37 G C 0.335 175.447 174.900 0.353 0.000 0.979 37 G CA 0.138 45.359 45.100 0.201 0.000 0.663 37 G HN 1.319 nan 8.290 nan 0.000 0.533 38 A N -0.466 122.553 122.820 0.331 0.000 2.407 38 A HA 0.681 5.002 4.320 0.002 0.000 0.248 38 A C 0.336 178.094 177.584 0.289 0.000 1.082 38 A CA -0.064 52.135 52.037 0.270 0.000 0.785 38 A CB 0.765 19.855 19.000 0.150 0.000 1.020 38 A HN 1.320 nan 8.150 nan 0.000 0.489 39 L N 2.536 123.730 121.223 -0.048 0.000 2.283 39 L HA 0.524 4.865 4.340 0.002 0.000 0.287 39 L C -1.071 175.677 176.870 -0.203 0.000 1.073 39 L CA 0.292 54.870 54.840 -0.437 0.000 0.822 39 L CB -0.570 41.065 42.059 -0.707 0.000 1.186 39 L HN 0.523 nan 8.230 nan 0.000 0.436 40 F N 3.676 123.558 119.950 -0.114 0.000 2.425 40 F HA 0.449 4.977 4.527 0.002 0.000 0.331 40 F C 0.162 175.966 175.800 0.006 0.000 1.085 40 F CA -0.575 57.410 58.000 -0.025 0.000 1.028 40 F CB 1.702 40.693 39.000 -0.016 0.000 1.177 40 F HN 0.039 nan 8.300 nan 0.000 0.487 41 V N 3.219 123.209 119.914 0.128 0.000 2.439 41 V HA -0.021 4.100 4.120 0.002 0.000 0.271 41 V C 0.451 176.534 176.094 -0.018 0.000 1.040 41 V CA 0.095 62.339 62.300 -0.092 0.000 1.002 41 V CB 0.879 32.531 31.823 -0.286 0.000 1.000 41 V HN 0.811 nan 8.190 nan 0.000 0.477 42 D N 4.304 124.663 120.400 -0.068 0.000 2.084 42 D HA 0.003 4.644 4.640 0.002 0.000 0.199 42 D C 0.870 177.142 176.300 -0.046 0.000 0.981 42 D CA 1.334 55.320 54.000 -0.023 0.000 0.841 42 D CB 0.415 41.217 40.800 0.003 0.000 0.997 42 D HN 0.450 nan 8.370 nan 0.000 0.454 43 R N -0.574 119.861 120.500 -0.107 0.000 2.771 43 R HA 0.270 4.611 4.340 0.002 0.000 0.274 43 R C -1.124 175.064 176.300 -0.188 0.000 0.987 43 R CA -0.729 55.341 56.100 -0.050 0.000 0.908 43 R CB 0.948 31.246 30.300 -0.002 0.000 1.213 43 R HN 0.048 nan 8.270 nan 0.000 0.468 44 F N 2.173 122.102 119.950 -0.035 0.000 2.413 44 F HA 0.344 4.872 4.527 0.002 0.000 0.359 44 F C 1.118 176.909 175.800 -0.014 0.000 1.122 44 F CA -0.253 57.727 58.000 -0.033 0.000 1.160 44 F CB 0.647 39.631 39.000 -0.026 0.000 1.146 44 F HN 0.142 nan 8.300 nan 0.000 0.514 45 M N 3.511 123.188 119.600 0.129 0.000 2.217 45 M HA 0.090 4.572 4.480 0.002 0.000 0.354 45 M C 1.017 177.370 176.300 0.087 0.000 1.225 45 M CA -0.034 55.321 55.300 0.091 0.000 1.137 45 M CB 0.984 33.653 32.600 0.115 0.000 1.576 45 M HN 0.583 nan 8.290 nan 0.000 0.461 46 Q N 0.537 120.363 119.800 0.043 0.000 2.396 46 Q HA 0.075 4.416 4.340 0.002 0.000 0.209 46 Q C 0.898 176.912 176.000 0.023 0.000 0.906 46 Q CA 0.498 56.320 55.803 0.031 0.000 0.927 46 Q CB 0.180 28.923 28.738 0.008 0.000 1.069 46 Q HN 0.891 nan 8.270 nan 0.000 0.523 47 T N -1.148 113.417 114.554 0.019 0.000 2.770 47 T HA 0.167 4.518 4.350 0.002 0.000 0.281 47 T C 1.194 175.925 174.700 0.051 0.000 0.981 47 T CA 0.095 62.208 62.100 0.022 0.000 0.955 47 T CB 0.997 69.868 68.868 0.006 0.000 1.060 47 T HN 0.146 nan 8.240 nan 0.000 0.531 48 T N -1.352 113.234 114.554 0.054 0.000 3.188 48 T HA 0.309 4.660 4.350 0.002 0.000 0.250 48 T C 0.606 175.365 174.700 0.097 0.000 1.077 48 T CA -0.349 61.791 62.100 0.068 0.000 0.967 48 T CB -0.651 68.249 68.868 0.054 0.000 1.006 48 T HN 0.553 nan 8.240 nan 0.000 0.552 49 M N 2.775 122.449 119.600 0.124 0.000 2.188 49 M HA 0.412 4.893 4.480 0.002 0.000 0.357 49 M C -0.030 176.421 176.300 0.252 0.000 1.204 49 M CA -0.540 54.880 55.300 0.199 0.000 1.095 49 M CB 1.348 34.088 32.600 0.232 0.000 1.604 49 M HN 0.221 nan 8.290 nan 0.000 0.464 50 S N 1.282 117.090 115.700 0.179 0.000 2.681 50 S HA 0.575 5.046 4.470 0.002 0.000 0.299 50 S C -0.779 173.695 174.600 -0.209 0.000 1.113 50 S CA -0.989 57.284 58.200 0.123 0.000 1.013 50 S CB 0.656 63.916 63.200 0.099 0.000 1.076 50 S HN 0.448 nan 8.310 nan 0.000 0.534 51 Y N 2.544 122.557 120.300 -0.479 0.000 2.712 51 Y HA 0.151 4.702 4.550 0.002 0.000 0.333 51 Y C -1.120 174.426 175.900 -0.590 0.000 1.225 51 Y CA -1.142 56.383 58.100 -0.958 0.000 1.499 51 Y CB 0.086 38.211 38.460 -0.558 0.000 1.288 51 Y HN 0.529 nan 8.280 nan 0.000 0.575 52 P HA 0.053 nan 4.420 nan 0.000 0.241 52 P C -0.425 176.847 177.300 -0.048 0.000 1.191 52 P CA 0.700 63.675 63.100 -0.208 0.000 0.771 52 P CB 0.306 31.902 31.700 -0.173 0.000 0.929 53 C N -1.012 118.285 119.300 -0.005 0.000 3.288 53 C HA 0.330 4.791 4.460 0.002 0.000 0.318 53 C C -0.214 174.831 174.990 0.092 0.000 1.356 53 C CA -0.984 58.073 59.018 0.066 0.000 1.359 53 C CB 1.445 29.260 27.740 0.125 0.000 1.688 53 C HN 0.087 nan 8.230 nan 0.000 0.467 54 N N 1.067 119.807 118.700 0.067 0.000 2.492 54 N HA 0.244 4.985 4.740 0.002 0.000 0.262 54 N C -1.072 174.516 175.510 0.131 0.000 1.202 54 N CA 0.373 53.461 53.050 0.062 0.000 0.926 54 N CB 0.511 39.009 38.487 0.017 0.000 1.078 54 N HN 0.763 nan 8.380 nan 0.000 0.454 55 Y N 0.047 120.316 120.300 -0.052 0.000 2.477 55 Y HA 0.618 5.169 4.550 0.002 0.000 0.347 55 Y C 0.079 175.995 175.900 0.028 0.000 0.981 55 Y CA -0.417 57.678 58.100 -0.008 0.000 1.033 55 Y CB 1.347 39.769 38.460 -0.064 0.000 1.245 55 Y HN 0.605 nan 8.280 nan 0.000 0.455 56 G N 3.486 111.909 108.800 -0.628 0.000 2.635 56 G HA2 0.468 4.429 3.960 0.002 0.000 0.194 56 G HA3 0.468 4.429 3.960 0.002 0.000 0.194 56 G C -1.739 173.027 174.900 -0.222 0.000 1.198 56 G CA -0.217 44.691 45.100 -0.320 0.000 0.972 56 G HN 0.975 nan 8.290 nan 0.000 0.520 57 F N -1.395 118.421 119.950 -0.222 0.000 2.686 57 F HA 0.795 5.323 4.527 0.002 0.000 0.311 57 F C -1.326 174.407 175.800 -0.111 0.000 1.128 57 F CA -1.548 56.358 58.000 -0.157 0.000 0.946 57 F CB 1.232 40.170 39.000 -0.103 0.000 1.336 57 F HN 0.395 nan 8.300 nan 0.000 0.457 58 I N 3.681 124.255 120.570 0.007 0.000 2.304 58 I HA 0.341 4.512 4.170 0.002 0.000 0.291 58 I C -2.252 173.897 176.117 0.053 0.000 1.018 58 I CA -2.162 59.094 61.300 -0.073 0.000 1.260 58 I CB 1.318 39.300 38.000 -0.030 0.000 1.390 58 I HN 0.305 nan 8.210 nan 0.000 0.475 59 P HA -0.035 nan 4.420 nan 0.000 0.267 59 P C -0.052 177.274 177.300 0.043 0.000 1.200 59 P CA 0.362 63.495 63.100 0.054 0.000 0.772 59 P CB 0.699 32.350 31.700 -0.080 0.000 0.855 60 D N -0.736 119.703 120.400 0.066 0.000 3.017 60 D HA -0.116 4.525 4.640 0.002 0.000 0.220 60 D C -0.482 175.833 176.300 0.026 0.000 1.141 60 D CA 1.674 55.691 54.000 0.028 0.000 0.848 60 D CB -1.499 39.303 40.800 0.004 0.000 1.102 60 D HN 0.618 nan 8.370 nan 0.000 0.427 61 T N -2.633 111.948 114.554 0.046 0.000 2.926 61 T HA 0.738 5.089 4.350 0.002 0.000 0.289 61 T C -0.666 174.050 174.700 0.026 0.000 1.054 61 T CA -1.072 61.047 62.100 0.032 0.000 1.015 61 T CB 2.342 71.232 68.868 0.037 0.000 1.167 61 T HN 0.201 nan 8.240 nan 0.000 0.526 62 L N 1.160 122.391 121.223 0.014 0.000 2.528 62 L HA 0.624 4.965 4.340 0.002 0.000 0.267 62 L C -0.234 176.636 176.870 0.001 0.000 0.961 62 L CA -0.192 54.650 54.840 0.003 0.000 0.866 62 L CB 2.004 44.062 42.059 -0.002 0.000 1.248 62 L HN 0.933 nan 8.230 nan 0.000 0.404 63 S N 2.430 118.129 115.700 -0.002 0.000 2.645 63 S HA 0.319 4.790 4.470 0.002 0.000 0.266 63 S C 1.159 175.754 174.600 -0.008 0.000 1.258 63 S CA -0.532 57.666 58.200 -0.003 0.000 0.990 63 S CB 0.740 63.937 63.200 -0.004 0.000 0.967 63 S HN 0.726 nan 8.310 nan 0.000 0.556 64 N N 1.802 120.497 118.700 -0.009 0.000 2.244 64 N HA -0.133 4.608 4.740 0.002 0.000 0.183 64 N C 1.048 176.549 175.510 -0.015 0.000 1.016 64 N CA 1.322 54.365 53.050 -0.011 0.000 0.866 64 N CB -0.468 38.013 38.487 -0.010 0.000 0.980 64 N HN 0.704 nan 8.380 nan 0.000 0.430 65 D N -0.752 119.638 120.400 -0.017 0.000 2.392 65 D HA 0.024 4.665 4.640 0.002 0.000 0.228 65 D C 1.247 177.533 176.300 -0.024 0.000 1.003 65 D CA 0.949 54.936 54.000 -0.021 0.000 0.917 65 D CB -0.384 40.403 40.800 -0.022 0.000 0.890 65 D HN 0.245 nan 8.370 nan 0.000 0.532 66 G N -0.761 108.026 108.800 -0.022 0.000 2.175 66 G HA2 -0.225 3.737 3.960 0.002 0.000 0.244 66 G HA3 -0.225 3.737 3.960 0.002 0.000 0.244 66 G C -0.356 174.523 174.900 -0.035 0.000 0.982 66 G CA 0.185 45.270 45.100 -0.026 0.000 0.641 66 G HN 0.428 nan 8.290 nan 0.000 0.527 67 D N 0.769 121.147 120.400 -0.036 0.000 2.299 67 D HA 0.567 5.208 4.640 0.002 0.000 0.243 67 D C -2.309 173.966 176.300 -0.043 0.000 0.982 67 D CA -1.564 52.402 54.000 -0.057 0.000 0.924 67 D CB 1.534 42.297 40.800 -0.062 0.000 1.238 67 D HN -0.027 nan 8.370 nan 0.000 0.484 68 P HA -0.082 nan 4.420 nan 0.000 0.268 68 P C -0.207 177.117 177.300 0.041 0.000 1.189 68 P CA -0.081 63.026 63.100 0.011 0.000 0.771 68 P CB 0.430 32.150 31.700 0.033 0.000 0.822 69 V N 3.258 123.211 119.914 0.064 0.000 2.529 69 V HA 0.026 4.147 4.120 0.002 0.000 0.292 69 V C 0.663 176.800 176.094 0.072 0.000 1.028 69 V CA 0.448 62.777 62.300 0.049 0.000 1.074 69 V CB -0.198 31.644 31.823 0.031 0.000 0.958 69 V HN 0.644 nan 8.190 nan 0.000 0.481 70 D N 5.027 125.456 120.400 0.048 0.000 2.268 70 D HA 0.634 5.276 4.640 0.002 0.000 0.249 70 D C -0.613 175.669 176.300 -0.029 0.000 1.008 70 D CA -0.594 53.410 54.000 0.007 0.000 0.939 70 D CB 1.998 42.805 40.800 0.013 0.000 1.170 70 D HN 0.217 nan 8.370 nan 0.000 0.468 71 V N 0.184 120.010 119.914 -0.147 0.000 2.888 71 V HA 0.339 4.460 4.120 0.002 0.000 0.309 71 V C -0.461 175.616 176.094 -0.029 0.000 1.114 71 V CA -0.899 61.357 62.300 -0.072 0.000 0.940 71 V CB 1.871 33.642 31.823 -0.088 0.000 1.021 71 V HN 0.505 nan 8.190 nan 0.000 0.426 72 L N 3.923 125.213 121.223 0.111 0.000 2.276 72 L HA 0.571 4.912 4.340 0.002 0.000 0.286 72 L C -0.616 176.299 176.870 0.075 0.000 1.024 72 L CA -0.660 54.296 54.840 0.194 0.000 0.826 72 L CB 1.748 43.964 42.059 0.261 0.000 1.211 72 L HN 0.395 nan 8.230 nan 0.000 0.422 73 V N 4.694 124.626 119.914 0.031 0.000 2.364 73 V HA 0.185 4.306 4.120 0.002 0.000 0.272 73 V C 0.316 176.375 176.094 -0.059 0.000 1.036 73 V CA -0.622 61.645 62.300 -0.054 0.000 0.880 73 V CB 1.693 33.458 31.823 -0.098 0.000 0.991 73 V HN 0.387 nan 8.190 nan 0.000 0.460 74 V N 5.675 125.532 119.914 -0.095 0.000 2.415 74 V HA 0.611 4.732 4.120 0.002 0.000 0.267 74 V C 0.630 176.553 176.094 -0.285 0.000 1.042 74 V CA 0.241 62.488 62.300 -0.088 0.000 1.000 74 V CB 0.438 32.257 31.823 -0.007 0.000 1.015 74 V HN 0.991 nan 8.190 nan 0.000 0.478 75 A N 2.976 125.701 122.820 -0.160 0.000 2.485 75 A HA 0.684 5.005 4.320 0.002 0.000 0.292 75 A C 0.204 177.782 177.584 -0.010 0.000 1.147 75 A CA -0.600 51.328 52.037 -0.182 0.000 0.750 75 A CB 0.881 19.803 19.000 -0.130 0.000 1.331 75 A HN 0.862 nan 8.150 nan 0.000 0.419 76 H N -0.921 118.271 119.070 0.203 0.000 2.551 76 H HA 0.175 4.732 4.556 0.002 0.000 0.266 76 H C -0.375 174.673 175.328 -0.466 0.000 0.977 76 H CA 1.099 57.084 56.048 -0.105 0.000 1.163 76 H CB 0.071 29.730 29.762 -0.172 0.000 1.381 76 H HN 0.698 nan 8.280 nan 0.000 0.581 77 H N -1.143 118.034 119.070 0.179 0.000 2.996 77 H HA 0.218 4.775 4.556 0.002 0.000 0.368 77 H C -2.409 172.960 175.328 0.067 0.000 1.185 77 H CA -2.195 53.922 56.048 0.115 0.000 1.160 77 H CB 2.172 31.999 29.762 0.108 0.000 1.820 77 H HN -0.021 nan 8.280 nan 0.000 0.547 78 P HA 0.226 nan 4.420 nan 0.000 0.276 78 P C -0.859 176.494 177.300 0.088 0.000 1.261 78 P CA -0.395 62.767 63.100 0.104 0.000 0.800 78 P CB 1.564 33.318 31.700 0.090 0.000 1.066 79 V N 0.219 120.163 119.914 0.049 0.000 3.049 79 V HA 0.230 4.351 4.120 0.002 0.000 0.309 79 V C 0.068 176.168 176.094 0.010 0.000 1.148 79 V CA -1.050 61.266 62.300 0.026 0.000 0.990 79 V CB 2.559 34.390 31.823 0.014 0.000 1.039 79 V HN 0.516 nan 8.190 nan 0.000 0.430 80 V N 2.770 122.681 119.914 -0.005 0.000 2.843 80 V HA 0.425 4.546 4.120 0.002 0.000 0.305 80 V C -2.352 173.720 176.094 -0.037 0.000 1.065 80 V CA -1.436 60.849 62.300 -0.026 0.000 1.116 80 V CB 0.162 31.966 31.823 -0.032 0.000 0.968 80 V HN 0.754 nan 8.190 nan 0.000 0.487 81 P HA 0.285 nan 4.420 nan 0.000 0.265 81 P C 1.009 178.303 177.300 -0.010 0.000 1.193 81 P CA 1.715 64.750 63.100 -0.109 0.000 0.765 81 P CB 0.682 32.143 31.700 -0.399 0.000 0.823 82 G N 1.676 110.577 108.800 0.169 0.000 2.217 82 G HA2 -0.243 3.718 3.960 0.002 0.000 0.246 82 G HA3 -0.243 3.718 3.960 0.002 0.000 0.246 82 G C 0.409 175.353 174.900 0.074 0.000 0.990 82 G CA 0.267 45.551 45.100 0.306 0.000 0.627 82 G HN 0.816 nan 8.290 nan 0.000 0.522 83 S N -0.540 115.172 115.700 0.020 0.000 2.593 83 S HA 0.671 5.142 4.470 0.002 0.000 0.269 83 S C 0.066 174.625 174.600 -0.068 0.000 1.334 83 S CA 0.044 58.227 58.200 -0.028 0.000 1.015 83 S CB 2.304 65.489 63.200 -0.024 0.000 0.912 83 S HN 1.135 nan 8.310 nan 0.000 0.541 84 V N 2.288 122.150 119.914 -0.086 0.000 2.448 84 V HA 0.462 4.584 4.120 0.002 0.000 0.295 84 V C -0.318 175.715 176.094 -0.101 0.000 1.025 84 V CA -0.687 61.540 62.300 -0.122 0.000 0.859 84 V CB 1.110 32.853 31.823 -0.133 0.000 0.988 84 V HN 0.854 nan 8.190 nan 0.000 0.431 85 I N 4.180 124.681 120.570 -0.115 0.000 2.378 85 I HA 0.437 4.608 4.170 0.002 0.000 0.291 85 I C 0.047 176.098 176.117 -0.111 0.000 0.992 85 I CA -0.720 60.519 61.300 -0.102 0.000 1.154 85 I CB 1.624 39.559 38.000 -0.107 0.000 1.315 85 I HN 0.490 nan 8.210 nan 0.000 0.448 86 K N 5.228 125.573 120.400 -0.093 0.000 2.297 86 K HA 0.538 4.859 4.320 0.002 0.000 0.286 86 K C -0.964 175.578 176.600 -0.096 0.000 1.053 86 K CA -0.242 55.992 56.287 -0.088 0.000 0.940 86 K CB 0.857 33.318 32.500 -0.066 0.000 1.019 86 K HN 0.618 nan 8.250 nan 0.000 0.475 87 C N 1.392 120.633 119.300 -0.097 0.000 3.318 87 C HA 0.570 5.031 4.460 0.002 0.000 0.329 87 C C -1.035 173.906 174.990 -0.081 0.000 1.449 87 C CA -1.389 57.564 59.018 -0.108 0.000 1.397 87 C CB 1.644 29.305 27.740 -0.132 0.000 1.810 87 C HN 0.875 nan 8.230 nan 0.000 0.449 88 R N 0.755 121.206 120.500 -0.081 0.000 2.599 88 R HA 0.777 5.118 4.340 0.002 0.000 0.295 88 R C -0.709 175.559 176.300 -0.054 0.000 0.963 88 R CA -0.270 55.795 56.100 -0.057 0.000 0.883 88 R CB 1.282 31.558 30.300 -0.040 0.000 1.171 88 R HN 0.854 nan 8.270 nan 0.000 0.450 89 A N 3.716 126.514 122.820 -0.036 0.000 2.401 89 A HA 0.301 4.622 4.320 0.002 0.000 0.259 89 A C 0.845 178.422 177.584 -0.011 0.000 1.103 89 A CA -0.670 51.355 52.037 -0.020 0.000 0.789 89 A CB -0.046 18.947 19.000 -0.011 0.000 1.035 89 A HN 1.009 nan 8.150 nan 0.000 0.491 90 I N -0.076 120.493 120.570 -0.002 0.000 4.225 90 I HA 0.569 4.740 4.170 0.002 0.000 0.327 90 I C 0.281 176.409 176.117 0.019 0.000 1.422 90 I CA 0.391 61.692 61.300 0.001 0.000 1.150 90 I CB 0.098 38.091 38.000 -0.011 0.000 1.192 90 I HN 0.753 nan 8.210 nan 0.000 0.440 91 G N 0.887 109.713 108.800 0.043 0.000 2.316 91 G HA2 0.451 4.412 3.960 0.002 0.000 0.296 91 G HA3 0.451 4.412 3.960 0.002 0.000 0.296 91 G C -1.906 173.064 174.900 0.116 0.000 1.399 91 G CA -0.405 44.749 45.100 0.089 0.000 0.833 91 G HN -0.019 nan 8.290 nan 0.000 0.565 92 V N 0.180 120.194 119.914 0.167 0.000 2.656 92 V HA 0.706 4.827 4.120 0.002 0.000 0.307 92 V C -0.658 175.546 176.094 0.184 0.000 1.051 92 V CA -0.886 61.494 62.300 0.134 0.000 0.893 92 V CB 1.708 33.576 31.823 0.076 0.000 0.999 92 V HN 0.876 nan 8.190 nan 0.000 0.426 93 L N 5.009 126.244 121.223 0.019 0.000 2.272 93 L HA 0.689 5.030 4.340 0.002 0.000 0.289 93 L C -0.407 176.296 176.870 -0.278 0.000 1.032 93 L CA -0.049 54.625 54.840 -0.277 0.000 0.810 93 L CB 1.116 42.939 42.059 -0.393 0.000 1.205 93 L HN 0.700 nan 8.230 nan 0.000 0.422 94 M N 6.403 125.811 119.600 -0.320 0.000 2.205 94 M HA 0.602 5.083 4.480 0.002 0.000 0.344 94 M C -0.680 175.491 176.300 -0.215 0.000 1.085 94 M CA 0.225 55.401 55.300 -0.207 0.000 1.001 94 M CB 1.654 34.184 32.600 -0.117 0.000 1.626 94 M HN 0.572 nan 8.290 nan 0.000 0.442 95 M N 1.412 120.913 119.600 -0.164 0.000 2.631 95 M HA 0.522 5.004 4.480 0.002 0.000 0.288 95 M C -1.030 175.224 176.300 -0.078 0.000 1.260 95 M CA -0.736 54.487 55.300 -0.128 0.000 0.842 95 M CB 2.833 35.335 32.600 -0.162 0.000 1.743 95 M HN 0.533 nan 8.290 nan 0.000 0.461 96 E N 1.284 121.463 120.200 -0.035 0.000 2.234 96 E HA 0.377 4.728 4.350 0.002 0.000 0.266 96 E C -1.781 174.696 176.600 -0.205 0.000 0.877 96 E CA -0.604 55.769 56.400 -0.044 0.000 0.758 96 E CB 1.743 31.498 29.700 0.092 0.000 1.170 96 E HN 0.686 nan 8.360 nan 0.000 0.415 97 D N 2.373 122.496 120.400 -0.461 0.000 2.607 97 D HA 0.052 4.693 4.640 0.002 0.000 0.253 97 D C 0.977 176.397 176.300 -1.467 0.000 1.171 97 D CA -0.277 53.115 54.000 -1.012 0.000 1.084 97 D CB 0.049 40.500 40.800 -0.581 0.000 1.203 97 D HN 0.470 nan 8.370 nan 0.000 0.629 98 E N -0.219 119.170 120.200 -1.352 0.000 2.170 98 E HA -0.105 4.247 4.350 0.002 0.000 0.191 98 E C 1.376 177.812 176.600 -0.274 0.000 0.981 98 E CA 1.200 57.138 56.400 -0.772 0.000 0.830 98 E CB -0.453 28.938 29.700 -0.514 0.000 0.775 98 E HN 0.339 nan 8.360 nan 0.000 0.470 99 S N -0.191 115.335 115.700 -0.289 0.000 2.605 99 S HA 0.422 4.893 4.470 0.002 0.000 0.217 99 S C 0.836 175.367 174.600 -0.115 0.000 0.958 99 S CA 0.381 58.492 58.200 -0.148 0.000 0.919 99 S CB -0.032 63.091 63.200 -0.129 0.000 0.780 99 S HN 0.623 nan 8.310 nan 0.000 0.507 100 G N 0.598 109.315 108.800 -0.139 0.000 2.225 100 G HA2 0.063 4.025 3.960 0.002 0.000 0.203 100 G HA3 0.063 4.025 3.960 0.002 0.000 0.203 100 G C -1.373 173.474 174.900 -0.087 0.000 1.335 100 G CA -0.594 44.458 45.100 -0.080 0.000 1.183 100 G HN 0.395 nan 8.290 nan 0.000 0.488 101 L N 0.862 122.050 121.223 -0.058 0.000 2.360 101 L HA 0.739 5.080 4.340 0.002 0.000 0.271 101 L C -0.690 176.142 176.870 -0.064 0.000 1.057 101 L CA -0.571 54.237 54.840 -0.052 0.000 0.803 101 L CB 1.811 43.852 42.059 -0.029 0.000 1.207 101 L HN 0.694 nan 8.230 nan 0.000 0.445 102 D N 0.995 121.350 120.400 -0.074 0.000 2.966 102 D HA 0.349 4.990 4.640 0.002 0.000 0.222 102 D C -1.489 174.754 176.300 -0.095 0.000 1.292 102 D CA -0.369 53.585 54.000 -0.077 0.000 0.907 102 D CB 1.569 42.318 40.800 -0.086 0.000 1.621 102 D HN 0.433 nan 8.370 nan 0.000 0.557 103 E N 2.604 122.761 120.200 -0.071 0.000 2.248 103 E HA 0.530 4.881 4.350 0.002 0.000 0.267 103 E C -0.710 175.854 176.600 -0.060 0.000 0.877 103 E CA -1.192 55.161 56.400 -0.078 0.000 0.759 103 E CB 2.039 31.713 29.700 -0.043 0.000 1.182 103 E HN 0.096 nan 8.360 nan 0.000 0.418 104 K N 2.207 122.559 120.400 -0.080 0.000 2.397 104 K HA 0.435 4.756 4.320 0.002 0.000 0.253 104 K C -0.491 176.112 176.600 0.006 0.000 0.932 104 K CA -1.004 55.268 56.287 -0.024 0.000 0.795 104 K CB 1.892 34.375 32.500 -0.027 0.000 1.159 104 K HN 0.371 nan 8.250 nan 0.000 0.424 105 I N 2.813 123.398 120.570 0.024 0.000 2.634 105 I HA 0.026 4.197 4.170 0.002 0.000 0.284 105 I C 0.326 176.477 176.117 0.056 0.000 1.124 105 I CA -0.007 61.313 61.300 0.035 0.000 1.417 105 I CB 0.245 38.253 38.000 0.013 0.000 1.396 105 I HN 0.327 nan 8.210 nan 0.000 0.571 106 I N 5.874 126.492 120.570 0.080 0.000 2.336 106 I HA 0.646 4.817 4.170 0.002 0.000 0.292 106 I C 0.272 176.408 176.117 0.031 0.000 0.991 106 I CA -0.487 60.866 61.300 0.089 0.000 1.227 106 I CB 0.598 38.691 38.000 0.155 0.000 1.366 106 I HN 0.632 nan 8.210 nan 0.000 0.466 107 A N 6.340 129.155 122.820 -0.007 0.000 2.515 107 A HA 0.910 5.231 4.320 0.002 0.000 0.296 107 A C -0.733 176.773 177.584 -0.129 0.000 1.094 107 A CA -0.539 51.462 52.037 -0.061 0.000 0.718 107 A CB 2.184 21.141 19.000 -0.072 0.000 1.307 107 A HN 0.563 nan 8.150 nan 0.000 0.408 108 V N -2.188 117.614 119.914 -0.188 0.000 3.001 108 V HA 0.818 4.939 4.120 0.002 0.000 0.314 108 V C -3.113 172.746 176.094 -0.392 0.000 1.099 108 V CA -2.827 59.235 62.300 -0.395 0.000 0.989 108 V CB 1.508 33.128 31.823 -0.339 0.000 1.040 108 V HN 0.638 nan 8.190 nan 0.000 0.434 109 P HA 0.225 nan 4.420 nan 0.000 0.269 109 P C 0.127 177.324 177.300 -0.172 0.000 1.215 109 P CA 0.221 63.122 63.100 -0.331 0.000 0.780 109 P CB 0.234 31.728 31.700 -0.343 0.000 0.898 110 T N -1.437 113.063 114.554 -0.090 0.000 2.898 110 T HA 0.079 4.430 4.350 0.002 0.000 0.301 110 T C 1.189 175.898 174.700 0.014 0.000 1.049 110 T CA -0.149 61.932 62.100 -0.031 0.000 1.095 110 T CB 0.003 68.853 68.868 -0.030 0.000 0.976 110 T HN 0.163 nan 8.240 nan 0.000 0.539 111 S N 0.667 116.390 115.700 0.038 0.000 2.447 111 S HA -0.055 4.416 4.470 0.002 0.000 0.233 111 S C 1.852 176.488 174.600 0.059 0.000 1.006 111 S CA 0.875 59.118 58.200 0.071 0.000 0.957 111 S CB -0.368 62.871 63.200 0.065 0.000 0.773 111 S HN 0.844 nan 8.310 nan 0.000 0.507 112 K N 1.230 121.650 120.400 0.034 0.000 2.097 112 K HA 0.007 4.328 4.320 0.002 0.000 0.206 112 K C 1.702 178.321 176.600 0.032 0.000 1.049 112 K CA 0.989 57.292 56.287 0.027 0.000 0.933 112 K CB -0.107 32.399 32.500 0.011 0.000 0.717 112 K HN 0.320 nan 8.250 nan 0.000 0.442 113 L N -0.528 120.712 121.223 0.028 0.000 2.209 113 L HA 0.053 4.394 4.340 0.002 0.000 0.207 113 L C 0.351 177.270 176.870 0.082 0.000 1.094 113 L CA 0.480 55.341 54.840 0.034 0.000 0.790 113 L CB -0.018 42.043 42.059 0.003 0.000 0.932 113 L HN 0.192 nan 8.230 nan 0.000 0.447 114 D N -0.686 119.786 120.400 0.119 0.000 2.333 114 D HA 0.116 4.757 4.640 0.002 0.000 0.225 114 D C 0.113 176.564 176.300 0.251 0.000 1.345 114 D CA -0.183 53.949 54.000 0.220 0.000 0.971 114 D CB 1.401 42.413 40.800 0.354 0.000 1.451 114 D HN 0.002 nan 8.370 nan 0.000 0.561 115 I N 2.564 123.238 120.570 0.173 0.000 2.830 115 I HA -0.154 4.017 4.170 0.002 0.000 0.263 115 I C 1.933 178.144 176.117 0.156 0.000 1.230 115 I CA 1.519 62.902 61.300 0.139 0.000 1.480 115 I CB 0.328 38.383 38.000 0.092 0.000 1.095 115 I HN 0.472 nan 8.210 nan 0.000 0.455 116 T N -2.448 112.205 114.554 0.165 0.000 3.072 116 T HA -0.082 4.269 4.350 0.002 0.000 0.266 116 T C 1.133 175.809 174.700 -0.041 0.000 1.127 116 T CA 0.714 62.866 62.100 0.086 0.000 1.107 116 T CB -0.620 68.273 68.868 0.042 0.000 0.910 116 T HN 0.301 nan 8.240 nan 0.000 0.513 117 F N 1.105 121.097 119.950 0.069 0.000 2.732 117 F HA 0.335 4.863 4.527 0.002 0.000 0.303 117 F C 1.721 177.428 175.800 -0.156 0.000 1.110 117 F CA -0.718 57.222 58.000 -0.099 0.000 1.355 117 F CB -0.144 38.793 39.000 -0.106 0.000 1.081 117 F HN 0.177 nan 8.300 nan 0.000 0.565 118 D N -0.075 120.390 120.400 0.108 0.000 2.117 118 D HA -0.218 4.424 4.640 0.002 0.000 0.197 118 D C 2.013 178.339 176.300 0.043 0.000 0.987 118 D CA 1.428 55.483 54.000 0.092 0.000 0.829 118 D CB 0.004 40.874 40.800 0.117 0.000 0.961 118 D HN 0.536 nan 8.370 nan 0.000 0.460 119 H N -1.125 117.966 119.070 0.036 0.000 2.556 119 H HA 0.171 4.728 4.556 0.002 0.000 0.268 119 H C 0.176 175.520 175.328 0.026 0.000 0.996 119 H CA 0.053 56.112 56.048 0.019 0.000 1.157 119 H CB -0.338 29.422 29.762 -0.002 0.000 1.355 119 H HN 0.117 nan 8.280 nan 0.000 0.597 120 I N 2.199 122.497 120.570 -0.454 0.000 2.291 120 I HA 0.108 4.279 4.170 0.002 0.000 0.292 120 I C 0.387 176.456 176.117 -0.079 0.000 1.064 120 I CA -0.056 61.096 61.300 -0.246 0.000 1.269 120 I CB 1.247 39.117 38.000 -0.216 0.000 1.418 120 I HN 0.352 nan 8.210 nan 0.000 0.485 121 K N 4.156 124.531 120.400 -0.041 0.000 2.436 121 K HA 0.274 4.596 4.320 0.002 0.000 0.198 121 K C 0.225 176.815 176.600 -0.017 0.000 1.174 121 K CA 0.166 56.442 56.287 -0.019 0.000 0.951 121 K CB 1.112 33.609 32.500 -0.004 0.000 1.040 121 K HN 0.523 nan 8.250 nan 0.000 0.536 122 E N 0.389 120.574 120.200 -0.024 0.000 2.446 122 E HA 0.138 4.489 4.350 0.002 0.000 0.276 122 E C 0.493 177.060 176.600 -0.054 0.000 0.969 122 E CA -0.617 55.765 56.400 -0.030 0.000 0.800 122 E CB 1.347 31.031 29.700 -0.027 0.000 1.341 122 E HN -0.201 nan 8.360 nan 0.000 0.460 123 L N 1.265 122.438 121.223 -0.082 0.000 2.081 123 L HA -0.181 4.160 4.340 0.002 0.000 0.212 123 L C 1.382 178.145 176.870 -0.177 0.000 1.080 123 L CA 1.847 56.589 54.840 -0.165 0.000 0.754 123 L CB -0.750 41.149 42.059 -0.266 0.000 0.893 123 L HN 0.505 nan 8.230 nan 0.000 0.433 124 D N -0.526 119.795 120.400 -0.133 0.000 2.351 124 D HA -0.140 4.501 4.640 0.002 0.000 0.216 124 D C 1.473 177.735 176.300 -0.064 0.000 0.968 124 D CA 0.697 54.634 54.000 -0.105 0.000 0.899 124 D CB -0.036 40.722 40.800 -0.070 0.000 0.907 124 D HN 0.389 nan 8.370 nan 0.000 0.514 125 D N -0.452 119.916 120.400 -0.052 0.000 2.346 125 D HA 0.062 4.703 4.640 0.002 0.000 0.206 125 D C 0.928 177.225 176.300 -0.005 0.000 1.001 125 D CA 0.024 54.017 54.000 -0.011 0.000 0.871 125 D CB 0.776 41.569 40.800 -0.012 0.000 0.943 125 D HN 0.225 nan 8.370 nan 0.000 0.518 126 L N 0.602 121.803 121.223 -0.037 0.000 2.439 126 L HA 0.152 4.493 4.340 0.002 0.000 0.261 126 L C 0.789 177.650 176.870 -0.015 0.000 1.153 126 L CA -0.721 54.108 54.840 -0.019 0.000 0.808 126 L CB 1.249 43.285 42.059 -0.039 0.000 1.126 126 L HN 0.020 nan 8.230 nan 0.000 0.460 127 C N 1.907 121.215 119.300 0.012 0.000 2.523 127 C HA -0.061 4.400 4.460 0.002 0.000 0.406 127 C C 1.848 176.840 174.990 0.003 0.000 1.449 127 C CA -0.098 58.929 59.018 0.015 0.000 1.588 127 C CB -0.510 27.250 27.740 0.033 0.000 2.514 127 C HN 0.984 nan 8.230 nan 0.000 0.606 128 E N 3.170 123.369 120.200 -0.001 0.000 2.110 128 E HA -0.237 4.114 4.350 0.002 0.000 0.193 128 E C 1.845 178.464 176.600 0.030 0.000 0.988 128 E CA 1.514 57.912 56.400 -0.003 0.000 0.804 128 E CB -0.046 29.653 29.700 -0.001 0.000 0.745 128 E HN 0.895 nan 8.360 nan 0.000 0.458 129 M N 0.451 120.072 119.600 0.035 0.000 2.254 129 M HA -0.063 4.419 4.480 0.002 0.000 0.265 129 M C 1.956 178.297 176.300 0.069 0.000 1.066 129 M CA 0.870 56.199 55.300 0.048 0.000 1.123 129 M CB -0.182 32.438 32.600 0.033 0.000 1.388 129 M HN 0.259 nan 8.290 nan 0.000 0.425 130 L N 0.123 121.386 121.223 0.065 0.000 2.046 130 L HA -0.168 4.173 4.340 0.002 0.000 0.208 130 L C 1.984 178.934 176.870 0.133 0.000 1.077 130 L CA 1.952 56.844 54.840 0.087 0.000 0.747 130 L CB -0.704 41.401 42.059 0.076 0.000 0.896 130 L HN 0.268 nan 8.230 nan 0.000 0.432 131 K N -0.419 120.050 120.400 0.116 0.000 2.097 131 K HA -0.186 4.136 4.320 0.002 0.000 0.206 131 K C 2.068 178.860 176.600 0.319 0.000 1.049 131 K CA 1.816 58.223 56.287 0.200 0.000 0.933 131 K CB -0.105 32.392 32.500 -0.005 0.000 0.717 131 K HN 0.342 nan 8.250 nan 0.000 0.442 132 K N 0.369 120.902 120.400 0.222 0.000 2.167 132 K HA -0.091 4.230 4.320 0.002 0.000 0.203 132 K C 2.084 178.828 176.600 0.240 0.000 1.052 132 K CA 0.755 57.181 56.287 0.232 0.000 0.956 132 K CB 0.002 32.596 32.500 0.157 0.000 0.735 132 K HN 0.036 nan 8.250 nan 0.000 0.451 133 R N 1.347 121.961 120.500 0.190 0.000 2.096 133 R HA -0.071 4.271 4.340 0.002 0.000 0.235 133 R C 1.943 178.391 176.300 0.248 0.000 1.127 133 R CA 1.181 57.392 56.100 0.184 0.000 0.968 133 R CB -0.194 30.173 30.300 0.111 0.000 0.861 133 R HN 0.116 nan 8.270 nan 0.000 0.440 134 I N -0.084 120.647 120.570 0.267 0.000 2.202 134 I HA -0.243 3.928 4.170 0.002 0.000 0.242 134 I C 2.122 178.477 176.117 0.398 0.000 1.091 134 I CA 0.989 62.484 61.300 0.326 0.000 1.368 134 I CB -0.123 38.107 38.000 0.382 0.000 1.058 134 I HN 0.045 nan 8.210 nan 0.000 0.410 135 V N 0.342 120.460 119.914 0.339 0.000 2.427 135 V HA -0.306 3.815 4.120 0.002 0.000 0.248 135 V C 2.505 178.749 176.094 0.249 0.000 1.051 135 V CA 1.951 64.401 62.300 0.249 0.000 1.048 135 V CB -0.932 31.020 31.823 0.215 0.000 0.666 135 V HN 0.525 nan 8.190 nan 0.000 0.456 136 H N -0.846 118.352 119.070 0.213 0.000 2.387 136 H HA -0.220 4.337 4.556 0.002 0.000 0.299 136 H C 2.249 177.715 175.328 0.230 0.000 1.090 136 H CA 2.291 58.484 56.048 0.241 0.000 1.332 136 H CB -0.097 29.791 29.762 0.210 0.000 1.386 136 H HN 0.450 nan 8.280 nan 0.000 0.516 137 F N 0.593 120.572 119.950 0.049 0.000 2.084 137 F HA -0.169 4.359 4.527 0.002 0.000 0.296 137 F C 2.035 177.600 175.800 -0.391 0.000 1.111 137 F CA 1.369 59.232 58.000 -0.228 0.000 1.224 137 F CB -0.838 37.885 39.000 -0.462 0.000 0.991 137 F HN 0.009 nan 8.300 nan 0.000 0.471 138 F N 1.071 120.961 119.950 -0.100 0.000 2.216 138 F HA -0.119 4.409 4.527 0.002 0.000 0.300 138 F C 2.367 178.109 175.800 -0.098 0.000 1.085 138 F CA 1.684 59.575 58.000 -0.182 0.000 1.326 138 F CB -0.734 38.220 39.000 -0.076 0.000 1.027 138 F HN 0.064 nan 8.300 nan 0.000 0.497 139 E N -1.557 118.610 120.200 -0.056 0.000 2.358 139 E HA -0.119 4.232 4.350 0.002 0.000 0.195 139 E C 1.208 177.485 176.600 -0.539 0.000 1.010 139 E CA 0.670 56.911 56.400 -0.264 0.000 0.856 139 E CB -0.001 29.492 29.700 -0.345 0.000 0.795 139 E HN 0.499 nan 8.360 nan 0.000 0.504 140 H N -2.031 116.925 119.070 -0.191 0.000 3.440 140 H HA 0.006 4.563 4.556 0.002 0.000 0.259 140 H C 1.248 176.432 175.328 -0.240 0.000 1.120 140 H CA 0.181 56.092 56.048 -0.229 0.000 1.191 140 H CB 0.335 29.890 29.762 -0.346 0.000 1.537 140 H HN 0.279 nan 8.280 nan 0.000 0.547 141 Y N 1.368 121.358 120.300 -0.518 0.000 2.509 141 Y HA 0.177 4.728 4.550 0.002 0.000 0.293 141 Y C 1.251 176.925 175.900 -0.377 0.000 1.133 141 Y CA 0.390 58.105 58.100 -0.641 0.000 1.283 141 Y CB -0.100 37.458 38.460 -1.504 0.000 1.001 141 Y HN -0.176 nan 8.280 nan 0.000 0.555 142 K N 0.414 120.410 120.400 -0.673 0.000 2.397 142 K HA 0.030 4.351 4.320 0.002 0.000 0.202 142 K C 0.408 176.860 176.600 -0.248 0.000 1.022 142 K CA 0.141 56.092 56.287 -0.560 0.000 1.141 142 K CB 0.150 32.276 32.500 -0.623 0.000 0.857 142 K HN 0.215 nan 8.250 nan 0.000 0.514 143 D N 0.852 121.159 120.400 -0.155 0.000 2.310 143 D HA -0.084 4.558 4.640 0.002 0.000 0.212 143 D C 1.045 177.315 176.300 -0.050 0.000 0.965 143 D CA 0.963 54.929 54.000 -0.056 0.000 0.879 143 D CB 0.342 41.149 40.800 0.012 0.000 0.921 143 D HN 0.224 nan 8.370 nan 0.000 0.510 144 L N 0.178 121.357 121.223 -0.073 0.000 2.769 144 L HA 0.252 4.593 4.340 0.002 0.000 0.240 144 L C 0.442 177.278 176.870 -0.057 0.000 1.163 144 L CA -0.057 54.754 54.840 -0.049 0.000 0.962 144 L CB 0.497 42.533 42.059 -0.038 0.000 1.258 144 L HN -0.189 nan 8.230 nan 0.000 0.513 145 E N 1.364 121.515 120.200 -0.081 0.000 2.129 145 E HA 0.222 4.573 4.350 0.002 0.000 0.268 145 E C -0.548 176.019 176.600 -0.053 0.000 0.900 145 E CA -0.739 55.613 56.400 -0.080 0.000 0.755 145 E CB 1.306 30.927 29.700 -0.131 0.000 1.117 145 E HN -0.111 nan 8.360 nan 0.000 0.410 146 K N 1.654 122.034 120.400 -0.033 0.000 2.447 146 K HA 0.186 4.507 4.320 0.002 0.000 0.281 146 K C 0.736 177.331 176.600 -0.009 0.000 1.031 146 K CA 1.469 57.748 56.287 -0.014 0.000 1.019 146 K CB 0.655 33.149 32.500 -0.010 0.000 0.918 146 K HN 0.767 nan 8.250 nan 0.000 0.476 147 G N 2.431 111.243 108.800 0.020 0.000 2.194 147 G HA2 -0.198 3.763 3.960 0.002 0.000 0.236 147 G HA3 -0.198 3.763 3.960 0.002 0.000 0.236 147 G C -0.352 174.583 174.900 0.058 0.000 0.987 147 G CA -0.324 44.803 45.100 0.045 0.000 0.635 147 G HN 0.411 nan 8.290 nan 0.000 0.520 148 K N 0.661 121.071 120.400 0.016 0.000 2.182 148 K HA 0.669 4.990 4.320 0.002 0.000 0.262 148 K C 0.090 176.718 176.600 0.046 0.000 0.957 148 K CA -0.439 55.801 56.287 -0.079 0.000 0.842 148 K CB 1.705 34.111 32.500 -0.158 0.000 1.099 148 K HN 0.627 nan 8.250 nan 0.000 0.438 149 W N -0.178 121.064 121.300 -0.096 0.000 3.025 149 W HA 0.672 5.333 4.660 0.003 0.000 0.343 149 W C -1.648 174.823 176.519 -0.079 0.000 1.246 149 W CA -0.975 56.310 57.345 -0.100 0.000 1.178 149 W CB 0.498 29.908 29.460 -0.083 0.000 1.463 149 W HN 0.082 nan 8.180 nan 0.000 0.578 150 V N 2.072 122.105 119.914 0.200 0.000 2.817 150 V HA 0.366 4.488 4.120 0.002 0.000 0.303 150 V C -0.990 175.228 176.094 0.208 0.000 1.151 150 V CA -0.602 61.744 62.300 0.077 0.000 0.929 150 V CB 1.813 33.666 31.823 0.050 0.000 1.030 150 V HN 0.487 nan 8.190 nan 0.000 0.427 151 K N 3.048 123.578 120.400 0.215 0.000 2.426 151 K HA 0.667 4.988 4.320 0.002 0.000 0.254 151 K C -1.229 175.391 176.600 0.034 0.000 0.936 151 K CA -0.555 55.814 56.287 0.136 0.000 0.801 151 K CB 2.024 34.645 32.500 0.202 0.000 1.139 151 K HN 0.403 nan 8.250 nan 0.000 0.424 152 V N 4.868 124.766 119.914 -0.027 0.000 2.405 152 V HA 0.099 4.220 4.120 0.002 0.000 0.264 152 V C 1.206 177.242 176.094 -0.096 0.000 1.048 152 V CA 0.362 62.590 62.300 -0.121 0.000 0.966 152 V CB 0.670 32.381 31.823 -0.188 0.000 1.015 152 V HN 1.016 nan 8.190 nan 0.000 0.477 153 T N 1.277 115.771 114.554 -0.100 0.000 3.067 153 T HA 0.463 4.814 4.350 0.002 0.000 0.257 153 T C 0.796 175.458 174.700 -0.063 0.000 1.105 153 T CA 0.490 62.558 62.100 -0.054 0.000 1.104 153 T CB 0.399 69.251 68.868 -0.027 0.000 0.925 153 T HN 1.169 nan 8.240 nan 0.000 0.498 154 G N -0.368 108.336 108.800 -0.160 0.000 2.356 154 G HA2 0.381 4.342 3.960 0.002 0.000 0.288 154 G HA3 0.381 4.342 3.960 0.002 0.000 0.288 154 G C -2.259 172.485 174.900 -0.261 0.000 1.302 154 G CA -1.204 43.826 45.100 -0.117 0.000 0.887 154 G HN 0.274 nan 8.290 nan 0.000 0.521 155 W N -0.290 121.018 121.300 0.014 0.000 2.761 155 W HA 0.691 5.351 4.660 0.001 0.000 0.340 155 W C 0.504 177.027 176.519 0.008 0.000 1.072 155 W CA -0.101 57.251 57.345 0.010 0.000 1.215 155 W CB 2.289 31.759 29.460 0.016 0.000 1.420 155 W HN 0.906 nan 8.180 nan 0.000 0.519 156 G N 0.914 109.868 108.800 0.258 0.000 2.461 156 G HA2 0.505 4.466 3.960 0.002 0.000 0.329 156 G HA3 0.505 4.466 3.960 0.002 0.000 0.329 156 G C -0.858 174.124 174.900 0.137 0.000 1.170 156 G CA -0.603 44.589 45.100 0.152 0.000 0.935 156 G HN 0.468 nan 8.290 nan 0.000 0.492 157 D N -0.950 119.500 120.400 0.082 0.000 2.506 157 D HA 0.157 4.798 4.640 0.002 0.000 0.272 157 D C 1.345 177.669 176.300 0.041 0.000 1.214 157 D CA -0.785 53.245 54.000 0.051 0.000 1.067 157 D CB 1.091 41.911 40.800 0.033 0.000 1.117 157 D HN 0.355 nan 8.370 nan 0.000 0.578 158 K N -0.759 119.655 120.400 0.025 0.000 2.044 158 K HA -0.137 4.184 4.320 0.002 0.000 0.210 158 K C 1.875 178.486 176.600 0.017 0.000 1.049 158 K CA 1.342 57.640 56.287 0.017 0.000 0.927 158 K CB -0.250 32.255 32.500 0.008 0.000 0.713 158 K HN 0.301 nan 8.250 nan 0.000 0.443 159 V N 1.369 121.293 119.914 0.017 0.000 2.261 159 V HA -0.261 3.860 4.120 0.002 0.000 0.246 159 V C 2.277 178.381 176.094 0.017 0.000 1.047 159 V CA 1.981 64.290 62.300 0.014 0.000 1.015 159 V CB -0.533 31.298 31.823 0.013 0.000 0.642 159 V HN 0.349 nan 8.190 nan 0.000 0.446 160 K N 1.002 121.416 120.400 0.024 0.000 2.049 160 K HA -0.296 4.025 4.320 0.002 0.000 0.219 160 K C 2.056 178.671 176.600 0.024 0.000 1.056 160 K CA 2.388 58.692 56.287 0.027 0.000 0.946 160 K CB -1.152 31.373 32.500 0.041 0.000 0.723 160 K HN 0.434 nan 8.250 nan 0.000 0.453 161 A N 0.474 123.311 122.820 0.028 0.000 1.873 161 A HA -0.245 4.077 4.320 0.002 0.000 0.218 161 A C 2.095 179.686 177.584 0.012 0.000 1.193 161 A CA 2.251 54.301 52.037 0.022 0.000 0.629 161 A CB -0.756 18.258 19.000 0.024 0.000 0.826 161 A HN 0.584 nan 8.150 nan 0.000 0.447 162 E N -1.052 119.154 120.200 0.009 0.000 2.118 162 E HA -0.137 4.214 4.350 0.002 0.000 0.195 162 E C 2.114 178.717 176.600 0.004 0.000 0.992 162 E CA 1.613 58.015 56.400 0.004 0.000 0.804 162 E CB -0.335 29.366 29.700 0.003 0.000 0.741 162 E HN 0.622 nan 8.360 nan 0.000 0.458 163 T N 1.355 115.913 114.554 0.007 0.000 2.708 163 T HA -0.133 4.218 4.350 0.002 0.000 0.266 163 T C 1.913 176.616 174.700 0.005 0.000 1.037 163 T CA 0.852 62.956 62.100 0.006 0.000 1.146 163 T CB -0.215 68.658 68.868 0.009 0.000 0.865 163 T HN 0.089 nan 8.240 nan 0.000 0.435 164 L N 0.226 121.453 121.223 0.007 0.000 2.042 164 L HA -0.078 4.263 4.340 0.002 0.000 0.210 164 L C 2.464 179.336 176.870 0.004 0.000 1.076 164 L CA 1.319 56.162 54.840 0.006 0.000 0.749 164 L CB -0.568 41.496 42.059 0.008 0.000 0.893 164 L HN 0.294 nan 8.230 nan 0.000 0.432 165 I N -0.322 120.250 120.570 0.003 0.000 2.202 165 I HA -0.307 3.864 4.170 0.002 0.000 0.242 165 I C 2.639 178.756 176.117 -0.001 0.000 1.091 165 I CA 1.193 62.493 61.300 -0.000 0.000 1.368 165 I CB -0.271 37.726 38.000 -0.005 0.000 1.058 165 I HN 0.187 nan 8.210 nan 0.000 0.410 166 K N 1.362 121.761 120.400 -0.001 0.000 2.020 166 K HA -0.239 4.082 4.320 0.002 0.000 0.212 166 K C 1.989 178.589 176.600 -0.000 0.000 1.050 166 K CA 1.837 58.124 56.287 -0.001 0.000 0.929 166 K CB -0.065 32.435 32.500 -0.000 0.000 0.714 166 K HN 0.287 nan 8.250 nan 0.000 0.443 167 E N -1.023 119.178 120.200 0.001 0.000 2.085 167 E HA -0.157 4.194 4.350 0.002 0.000 0.194 167 E C 2.038 178.639 176.600 0.001 0.000 0.994 167 E CA 1.097 57.498 56.400 0.001 0.000 0.801 167 E CB -0.224 29.477 29.700 0.002 0.000 0.743 167 E HN 0.565 nan 8.360 nan 0.000 0.453 168 G N 1.174 109.976 108.800 0.003 0.000 2.422 168 G HA2 -0.226 3.736 3.960 0.002 0.000 0.218 168 G HA3 -0.226 3.736 3.960 0.002 0.000 0.218 168 G C 1.582 176.485 174.900 0.005 0.000 1.146 168 G CA 0.498 45.601 45.100 0.005 0.000 0.769 168 G HN 0.101 nan 8.290 nan 0.000 0.547 169 I N 0.971 121.542 120.570 0.003 0.000 2.090 169 I HA -0.142 4.029 4.170 0.002 0.000 0.236 169 I C 2.334 178.451 176.117 -0.000 0.000 1.064 169 I CA 1.383 62.684 61.300 0.001 0.000 1.324 169 I CB -0.229 37.770 38.000 -0.003 0.000 1.044 169 I HN 0.039 nan 8.210 nan 0.000 0.399 170 D N 0.357 120.756 120.400 -0.001 0.000 2.182 170 D HA -0.217 4.425 4.640 0.002 0.000 0.201 170 D C 2.155 178.455 176.300 -0.001 0.000 0.986 170 D CA 1.038 55.038 54.000 -0.001 0.000 0.847 170 D CB -0.370 40.429 40.800 -0.001 0.000 0.942 170 D HN 0.239 nan 8.370 nan 0.000 0.467 171 R N 0.200 120.699 120.500 -0.001 0.000 2.235 171 R HA -0.054 4.287 4.340 0.002 0.000 0.213 171 R C 0.802 177.101 176.300 -0.002 0.000 1.059 171 R CA 0.228 56.327 56.100 -0.002 0.000 0.997 171 R CB 0.150 30.449 30.300 -0.002 0.000 0.884 171 R HN 0.029 nan 8.270 nan 0.000 0.462 172 N N 0.000 118.700 118.700 -0.001 0.000 1.763 172 N HA 0.000 4.741 4.740 0.002 0.000 0.220 172 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 172 N CB 0.000 38.489 38.487 0.003 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667