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 3ofz_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 L N 2.341 123.563 121.223 -0.001 0.000 2.642 3 L HA -0.041 4.299 4.340 0.000 0.000 0.236 3 L C 0.166 177.036 176.870 -0.001 0.000 1.169 3 L CA 1.941 56.781 54.840 -0.001 0.000 0.851 3 L CB -0.361 41.697 42.059 -0.001 0.000 0.968 3 L HN 0.398 nan 8.230 nan 0.000 0.453 4 N N -2.997 115.702 118.700 -0.001 0.000 2.387 4 N HA -0.018 4.722 4.740 0.000 0.000 0.259 4 N C 0.463 175.972 175.510 -0.001 0.000 1.369 4 N CA 0.351 53.400 53.050 -0.001 0.000 0.867 4 N CB 0.457 38.944 38.487 -0.001 0.000 1.341 4 N HN 0.001 nan 8.380 nan 0.000 0.495 5 T N -1.823 112.731 114.554 -0.001 0.000 3.332 5 T HA 0.325 4.675 4.350 0.000 0.000 0.304 5 T C -0.356 174.343 174.700 -0.001 0.000 0.971 5 T CA -0.410 61.690 62.100 -0.001 0.000 0.954 5 T CB -0.330 68.538 68.868 -0.001 0.000 1.175 5 T HN 0.055 nan 8.240 nan 0.000 0.519 6 L N 2.366 123.589 121.223 -0.001 0.000 2.295 6 L HA 0.793 5.133 4.340 0.000 0.000 0.285 6 L C 0.141 177.010 176.870 -0.001 0.000 1.035 6 L CA -0.671 54.169 54.840 -0.001 0.000 0.806 6 L CB 1.644 43.702 42.059 -0.001 0.000 1.214 6 L HN 0.176 nan 8.230 nan 0.000 0.426 7 S N 1.438 117.137 115.700 -0.001 0.000 2.648 7 S HA 0.855 5.325 4.470 0.000 0.000 0.305 7 S C -2.393 172.206 174.600 -0.001 0.000 1.094 7 S CA -1.173 57.026 58.200 -0.001 0.000 0.983 7 S CB 1.205 64.405 63.200 -0.001 0.000 1.101 7 S HN 0.588 nan 8.310 nan 0.000 0.514 8 P HA 0.525 nan 4.420 nan 0.000 0.284 8 P C -0.542 176.757 177.300 -0.001 0.000 1.258 8 P CA -0.476 62.623 63.100 -0.001 0.000 0.824 8 P CB 0.656 32.355 31.700 -0.001 0.000 1.038 9 A N 1.828 124.647 122.820 -0.001 0.000 2.616 9 A HA -0.048 4.272 4.320 0.000 0.000 0.234 9 A C 0.690 178.273 177.584 -0.001 0.000 1.024 9 A CA 0.189 52.226 52.037 -0.001 0.000 0.758 9 A CB -0.544 18.456 19.000 -0.001 0.000 0.939 9 A HN 0.655 nan 8.150 nan 0.000 0.510 10 E N 2.022 122.222 120.200 -0.001 0.000 2.493 10 E HA 0.335 4.685 4.350 0.000 0.000 0.255 10 E C 1.237 177.836 176.600 -0.001 0.000 0.999 10 E CA 1.301 57.701 56.400 -0.000 0.000 0.934 10 E CB -0.465 29.235 29.700 -0.000 0.000 0.940 10 E HN 1.865 nan 8.360 nan 0.000 0.473 11 G N 3.304 112.104 108.800 -0.001 0.000 2.162 11 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 11 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 11 G C 1.029 175.928 174.900 -0.001 0.000 0.976 11 G CA 1.134 46.233 45.100 -0.001 0.000 0.655 11 G HN 0.796 nan 8.290 nan 0.000 0.533 12 S N 0.029 115.728 115.700 -0.001 0.000 2.329 12 S HA 0.041 4.511 4.470 0.000 0.000 0.215 12 S C 1.405 176.005 174.600 -0.001 0.000 1.031 12 S CA 1.522 59.721 58.200 -0.001 0.000 0.985 12 S CB -0.079 63.120 63.200 -0.001 0.000 0.917 12 S HN 0.299 nan 8.310 nan 0.000 0.441 13 K N 3.073 123.472 120.400 -0.001 0.000 2.502 13 K HA 0.161 4.481 4.320 0.000 0.000 0.244 13 K C -0.041 176.559 176.600 -0.001 0.000 1.249 13 K CA -0.109 56.177 56.287 -0.001 0.000 1.193 13 K CB 0.004 32.503 32.500 -0.001 0.000 1.674 13 K HN 0.539 nan 8.250 nan 0.000 0.302 14 K N 0.761 121.160 120.400 -0.001 0.000 2.494 14 K HA 0.039 4.359 4.320 0.000 0.000 0.273 14 K C 0.907 177.506 176.600 -0.002 0.000 0.970 14 K CA 0.298 56.584 56.287 -0.001 0.000 0.963 14 K CB 0.592 33.091 32.500 -0.001 0.000 0.913 14 K HN 0.272 nan 8.250 nan 0.000 0.502 15 A N 2.941 125.760 122.820 -0.002 0.000 3.096 15 A HA 0.057 4.377 4.320 0.000 0.000 0.438 15 A C 0.900 178.483 177.584 -0.002 0.000 0.604 15 A CA 1.382 53.417 52.037 -0.002 0.000 1.731 15 A CB -1.442 17.557 19.000 -0.002 0.000 0.917 15 A HN 1.320 nan 8.150 nan 0.000 0.566 16 G N -1.827 106.971 108.800 -0.002 0.000 2.040 16 G HA2 0.366 4.326 3.960 0.000 0.000 0.195 16 G HA3 0.366 4.326 3.960 0.000 0.000 0.195 16 G C -0.662 174.236 174.900 -0.003 0.000 2.245 16 G CA -0.092 45.006 45.100 -0.003 0.000 0.911 16 G HN 0.676 nan 8.290 nan 0.000 0.566 17 K N 1.052 121.449 120.400 -0.004 0.000 2.548 17 K HA -0.023 4.297 4.320 0.000 0.000 0.277 17 K C 1.270 177.867 176.600 -0.005 0.000 1.001 17 K CA 0.700 56.985 56.287 -0.005 0.000 1.102 17 K CB 0.950 33.447 32.500 -0.005 0.000 0.848 17 K HN 0.593 nan 8.250 nan 0.000 0.487 18 R N 1.992 122.488 120.500 -0.006 0.000 2.107 18 R HA 0.249 4.589 4.340 0.000 0.000 0.195 18 R C 0.023 176.319 176.300 -0.008 0.000 1.214 18 R CA 0.169 56.265 56.100 -0.006 0.000 1.129 18 R CB 0.008 30.305 30.300 -0.005 0.000 1.045 18 R HN 0.714 nan 8.270 nan 0.000 0.489 19 L N -1.243 119.975 121.223 -0.008 0.000 0.585 19 L HA -0.201 4.139 4.340 0.000 0.000 0.356 19 L C 0.066 176.929 176.870 -0.012 0.000 1.004 19 L CA 0.421 55.254 54.840 -0.011 0.000 1.223 19 L CB -0.538 41.514 42.059 -0.012 0.000 0.012 19 L HN 0.576 nan 8.230 nan 0.000 0.091 20 G N 2.065 110.856 108.800 -0.015 0.000 2.221 20 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 20 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 20 G C 0.249 175.142 174.900 -0.010 0.000 1.041 20 G CA 0.602 45.693 45.100 -0.014 0.000 0.807 20 G HN 1.014 nan 8.290 nan 0.000 0.502 21 R N -0.106 120.389 120.500 -0.009 0.000 2.690 21 R HA 0.545 4.885 4.340 0.000 0.000 0.419 21 R C 0.944 177.241 176.300 -0.005 0.000 1.090 21 R CA 0.029 56.125 56.100 -0.006 0.000 1.064 21 R CB 0.066 30.363 30.300 -0.005 0.000 1.391 21 R HN 1.838 nan 8.270 nan 0.000 0.586 22 G N -0.108 108.689 108.800 -0.005 0.000 2.587 22 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 22 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 22 G C 0.759 175.658 174.900 -0.003 0.000 1.236 22 G CA -0.527 44.571 45.100 -0.003 0.000 0.820 22 G HN 0.094 nan 8.290 nan 0.000 0.645 23 I N 1.451 122.021 120.570 -0.001 0.000 2.113 23 I HA -0.085 4.085 4.170 0.000 0.000 0.238 23 I C 3.094 179.211 176.117 0.000 0.000 1.070 23 I CA 2.073 63.374 61.300 0.000 0.000 1.332 23 I CB -0.537 37.465 38.000 0.003 0.000 1.044 23 I HN 0.814 nan 8.210 nan 0.000 0.402 24 G N 0.581 109.382 108.800 0.001 0.000 2.507 24 G HA2 -0.378 3.582 3.960 0.000 0.000 0.221 24 G HA3 -0.378 3.582 3.960 0.000 0.000 0.221 24 G C 1.778 176.678 174.900 -0.001 0.000 1.119 24 G CA 1.393 46.493 45.100 0.000 0.000 0.751 24 G HN 0.524 nan 8.290 nan 0.000 0.574 25 S N -0.093 115.606 115.700 -0.002 0.000 2.374 25 S HA 0.168 4.638 4.470 0.000 0.000 0.227 25 S C 2.107 176.706 174.600 -0.003 0.000 1.037 25 S CA 2.028 60.227 58.200 -0.003 0.000 1.024 25 S CB -0.397 62.800 63.200 -0.004 0.000 0.861 25 S HN 1.777 nan 8.310 nan 0.000 0.456 26 G N 0.775 109.574 108.800 -0.003 0.000 3.349 26 G HA2 -0.165 3.795 3.960 0.000 0.000 0.202 26 G HA3 -0.165 3.795 3.960 0.000 0.000 0.202 26 G C -0.368 174.528 174.900 -0.006 0.000 1.588 26 G CA -0.243 44.855 45.100 -0.003 0.000 1.198 26 G HN 0.970 nan 8.290 nan 0.000 0.588 27 L N 2.393 123.610 121.223 -0.009 0.000 2.352 27 L HA 0.788 5.128 4.340 0.000 0.000 0.272 27 L C 0.690 177.550 176.870 -0.016 0.000 1.109 27 L CA -0.825 54.007 54.840 -0.014 0.000 0.952 27 L CB 0.124 42.175 42.059 -0.014 0.000 1.314 27 L HN 0.831 nan 8.230 nan 0.000 0.427 28 G N 1.192 109.981 108.800 -0.017 0.000 2.524 28 G HA2 0.566 4.526 3.960 0.000 0.000 0.310 28 G HA3 0.566 4.526 3.960 0.000 0.000 0.310 28 G C -0.831 174.054 174.900 -0.025 0.000 1.279 28 G CA -0.984 44.105 45.100 -0.017 0.000 0.974 28 G HN 0.670 nan 8.290 nan 0.000 0.484 29 K N 0.859 121.243 120.400 -0.027 0.000 7.156 29 K HA -0.267 4.053 4.320 0.000 0.000 0.723 29 K C 0.846 177.405 176.600 -0.068 0.000 2.501 29 K CA 1.743 58.007 56.287 -0.038 0.000 1.807 29 K CB -0.754 31.729 32.500 -0.028 0.000 1.947 29 K HN 2.459 nan 8.250 nan 0.000 0.300 30 T N 0.427 114.933 114.554 -0.080 0.000 10.012 30 T HA -0.257 4.093 4.350 0.000 0.000 0.364 30 T C 1.618 176.271 174.700 -0.078 0.000 1.801 30 T CA 2.363 64.394 62.100 -0.114 0.000 2.812 30 T CB -2.437 66.297 68.868 -0.224 0.000 2.543 30 T HN 2.500 nan 8.240 nan 0.000 1.030 31 G N 2.013 110.778 108.800 -0.057 0.000 2.421 31 G HA2 0.257 4.217 3.960 0.000 0.000 0.300 31 G HA3 0.257 4.217 3.960 0.000 0.000 0.300 31 G C 1.817 176.694 174.900 -0.038 0.000 0.974 31 G CA 0.828 45.904 45.100 -0.039 0.000 1.062 31 G HN 2.556 nan 8.290 nan 0.000 0.514 32 G N -0.497 108.275 108.800 -0.047 0.000 2.168 32 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 32 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 32 G C 1.089 175.968 174.900 -0.035 0.000 0.997 32 G CA 1.083 46.161 45.100 -0.036 0.000 0.708 32 G HN 1.590 nan 8.290 nan 0.000 0.520 33 R N 0.198 120.668 120.500 -0.049 0.000 2.359 33 R HA 0.464 4.804 4.340 0.000 0.000 0.231 33 R C 1.600 177.870 176.300 -0.050 0.000 0.913 33 R CA 0.686 56.763 56.100 -0.039 0.000 1.075 33 R CB -0.077 30.203 30.300 -0.033 0.000 1.087 33 R HN 1.535 nan 8.270 nan 0.000 0.515 34 G N 1.713 110.463 108.800 -0.083 0.000 2.527 34 G HA2 -0.349 3.611 3.960 0.000 0.000 0.268 34 G HA3 -0.349 3.611 3.960 0.000 0.000 0.268 34 G C -0.873 173.916 174.900 -0.185 0.000 1.175 34 G CA 0.223 45.270 45.100 -0.088 0.000 0.962 34 G HN 0.626 nan 8.290 nan 0.000 0.560 35 H N 1.214 120.288 119.070 0.006 0.000 2.953 35 H HA 0.544 5.100 4.556 0.000 0.000 0.290 35 H C 0.209 175.541 175.328 0.007 0.000 1.113 35 H CA -0.093 55.958 56.048 0.006 0.000 1.454 35 H CB 0.590 30.355 29.762 0.006 0.000 1.525 35 H HN 0.828 nan 8.280 nan 0.000 0.505 36 K N 1.186 121.662 120.400 0.126 0.000 1.501 36 K HA -0.071 4.249 4.320 0.000 0.000 0.829 36 K C 0.075 176.707 176.600 0.054 0.000 2.218 36 K CA 0.521 56.858 56.287 0.083 0.000 1.473 36 K CB -0.729 31.822 32.500 0.085 0.000 2.755 36 K HN 1.009 nan 8.250 nan 0.000 0.179 37 G N 0.088 108.911 108.800 0.040 0.000 2.699 37 G HA2 -0.236 3.724 3.960 0.000 0.000 0.686 37 G HA3 -0.236 3.724 3.960 0.000 0.000 0.686 37 G C 0.286 175.199 174.900 0.023 0.000 1.301 37 G CA 0.670 45.789 45.100 0.032 0.000 0.816 37 G HN 0.708 nan 8.290 nan 0.000 0.595 38 Q N -0.265 119.547 119.800 0.021 0.000 2.133 38 Q HA -0.194 4.146 4.340 0.000 0.000 0.208 38 Q C 2.487 178.493 176.000 0.010 0.000 0.991 38 Q CA 2.166 57.977 55.803 0.013 0.000 0.867 38 Q CB -0.158 28.588 28.738 0.013 0.000 0.911 38 Q HN 0.635 nan 8.270 nan 0.000 0.417 39 K N 0.290 120.700 120.400 0.016 0.000 2.228 39 K HA -0.032 4.288 4.320 0.000 0.000 0.202 39 K C 1.564 178.168 176.600 0.005 0.000 1.051 39 K CA 0.622 56.916 56.287 0.013 0.000 0.960 39 K CB 0.039 32.551 32.500 0.020 0.000 0.743 39 K HN 0.235 nan 8.250 nan 0.000 0.458 40 S N 0.700 116.403 115.700 0.005 0.000 2.618 40 S HA 0.094 4.564 4.470 0.000 0.000 0.254 40 S C -0.053 174.546 174.600 -0.003 0.000 1.284 40 S CA -0.522 57.675 58.200 -0.004 0.000 0.975 40 S CB 0.451 63.650 63.200 -0.002 0.000 1.022 40 S HN 0.237 nan 8.310 nan 0.000 0.571 41 R N -0.641 119.856 120.500 -0.005 0.000 1.385 41 R HA -0.101 4.239 4.340 0.000 0.000 0.414 41 R C -0.442 175.854 176.300 -0.007 0.000 1.295 41 R CA 0.660 56.757 56.100 -0.004 0.000 0.975 41 R CB -2.052 28.246 30.300 -0.002 0.000 3.046 41 R HN 0.973 nan 8.270 nan 0.000 0.499 42 S N 1.426 117.121 115.700 -0.008 0.000 2.546 42 S HA 0.307 4.777 4.470 0.000 0.000 0.290 42 S C 1.081 175.675 174.600 -0.010 0.000 1.262 42 S CA 1.305 59.500 58.200 -0.009 0.000 1.083 42 S CB 0.275 63.470 63.200 -0.008 0.000 0.859 42 S HN 1.563 nan 8.310 nan 0.000 0.495 43 G N 3.502 112.296 108.800 -0.011 0.000 2.540 43 G HA2 0.205 4.165 3.960 0.000 0.000 0.260 43 G HA3 0.205 4.165 3.960 0.000 0.000 0.260 43 G C 0.154 175.045 174.900 -0.016 0.000 0.993 43 G CA -0.148 44.944 45.100 -0.014 0.000 1.327 43 G HN 1.507 nan 8.290 nan 0.000 0.485 44 G N -0.497 108.294 108.800 -0.015 0.000 2.750 44 G HA2 0.994 4.954 3.960 0.000 0.000 0.298 44 G HA3 0.994 4.954 3.960 0.000 0.000 0.298 44 G C 0.202 175.095 174.900 -0.012 0.000 1.412 44 G CA 1.132 46.222 45.100 -0.016 0.000 1.078 44 G HN 2.415 nan 8.290 nan 0.000 0.573 45 G N -1.114 107.675 108.800 -0.018 0.000 2.350 45 G HA2 0.636 4.596 3.960 0.000 0.000 0.276 45 G HA3 0.636 4.596 3.960 0.000 0.000 0.276 45 G C -1.113 173.768 174.900 -0.032 0.000 1.313 45 G CA 0.788 45.883 45.100 -0.008 0.000 0.903 45 G HN 2.068 nan 8.290 nan 0.000 0.490 46 V N -2.196 117.710 119.914 -0.014 0.000 3.049 46 V HA 0.865 4.985 4.120 0.000 0.000 0.309 46 V C 0.301 176.387 176.094 -0.012 0.000 1.148 46 V CA -0.610 61.658 62.300 -0.053 0.000 0.990 46 V CB 1.487 33.327 31.823 0.029 0.000 1.039 46 V HN 1.573 nan 8.190 nan 0.000 0.430 47 R N 1.353 121.821 120.500 -0.054 0.000 2.758 47 R HA 0.282 4.622 4.340 0.000 0.000 0.263 47 R C -0.149 176.197 176.300 0.077 0.000 1.010 47 R CA -0.278 55.826 56.100 0.006 0.000 1.114 47 R CB 0.174 30.477 30.300 0.004 0.000 0.985 47 R HN 0.720 nan 8.270 nan 0.000 0.439 48 R N 0.956 121.477 120.500 0.035 0.000 2.570 48 R HA 0.201 4.541 4.340 0.000 0.000 0.277 48 R C 1.257 177.588 176.300 0.052 0.000 1.039 48 R CA 1.306 57.422 56.100 0.027 0.000 1.065 48 R CB 0.403 30.685 30.300 -0.029 0.000 0.964 48 R HN 0.965 nan 8.270 nan 0.000 0.428 49 G N 2.122 110.977 108.800 0.091 0.000 2.299 49 G HA2 -0.330 3.630 3.960 0.000 0.000 0.237 49 G HA3 -0.330 3.630 3.960 0.000 0.000 0.237 49 G C 0.137 175.207 174.900 0.282 0.000 1.027 49 G CA -0.167 45.034 45.100 0.169 0.000 0.619 49 G HN 0.564 nan 8.290 nan 0.000 0.513 50 F N 3.352 123.378 119.950 0.127 0.000 2.602 50 F HA 0.384 4.911 4.527 0.000 0.000 0.385 50 F C 1.283 177.127 175.800 0.074 0.000 1.063 50 F CA 1.159 59.221 58.000 0.103 0.000 1.233 50 F CB 0.535 39.576 39.000 0.068 0.000 1.067 50 F HN 0.353 nan 8.300 nan 0.000 0.564 51 E N 4.955 124.875 120.200 -0.466 0.000 3.846 51 E HA 0.483 4.833 4.350 0.000 0.000 0.216 51 E C 0.548 176.890 176.600 -0.431 0.000 1.092 51 E CA -0.224 55.997 56.400 -0.298 0.000 1.370 51 E CB 0.225 29.840 29.700 -0.140 0.000 1.227 51 E HN 0.941 nan 8.360 nan 0.000 0.442 52 G N 0.736 109.137 108.800 -0.666 0.000 2.584 52 G HA2 -0.345 3.615 3.960 0.000 0.000 0.229 52 G HA3 -0.345 3.615 3.960 0.000 0.000 0.229 52 G C 0.786 175.240 174.900 -0.743 0.000 1.320 52 G CA -0.343 44.502 45.100 -0.426 0.000 0.891 52 G HN 0.488 nan 8.290 nan 0.000 0.573 53 G N -0.329 108.317 108.800 -0.257 0.000 2.422 53 G HA2 0.145 4.105 3.960 0.000 0.000 0.218 53 G HA3 0.145 4.105 3.960 0.000 0.000 0.218 53 G C 0.950 175.729 174.900 -0.202 0.000 1.140 53 G CA 1.541 46.541 45.100 -0.167 0.000 0.775 53 G HN 0.998 nan 8.290 nan 0.000 0.545 54 Q N -0.263 119.419 119.800 -0.195 0.000 2.375 54 Q HA 0.002 4.342 4.340 0.000 0.000 0.344 54 Q C 0.289 176.189 176.000 -0.167 0.000 1.169 54 Q CA -0.197 55.516 55.803 -0.150 0.000 1.035 54 Q CB 0.211 28.869 28.738 -0.134 0.000 1.222 54 Q HN 0.281 nan 8.270 nan 0.000 0.412 55 M N 6.258 125.784 119.600 -0.123 0.000 2.227 55 M HA 0.242 4.722 4.480 0.000 0.000 0.349 55 M C -2.277 173.931 176.300 -0.153 0.000 1.443 55 M CA -1.362 53.859 55.300 -0.132 0.000 1.110 55 M CB 0.931 33.469 32.600 -0.103 0.000 1.773 55 M HN 0.326 nan 8.290 nan 0.000 0.463 56 P HA -0.032 nan 4.420 nan 0.000 0.269 56 P C 0.442 177.642 177.300 -0.168 0.000 1.209 56 P CA -0.219 62.768 63.100 -0.188 0.000 0.776 56 P CB 0.503 31.983 31.700 -0.367 0.000 0.876 57 L N 3.937 125.149 121.223 -0.017 0.000 2.079 57 L HA -0.180 4.160 4.340 0.000 0.000 0.210 57 L C 1.719 178.617 176.870 0.048 0.000 1.081 57 L CA 1.741 56.594 54.840 0.022 0.000 0.752 57 L CB -1.385 40.715 42.059 0.070 0.000 0.896 57 L HN 0.473 nan 8.230 nan 0.000 0.433 58 Y N -2.217 118.096 120.300 0.021 0.000 2.488 58 Y HA 0.242 4.792 4.550 0.000 0.000 0.319 58 Y C 1.626 177.546 175.900 0.035 0.000 1.212 58 Y CA -0.137 57.983 58.100 0.034 0.000 1.273 58 Y CB -0.430 38.053 38.460 0.037 0.000 1.074 58 Y HN 0.062 nan 8.280 nan 0.000 0.503 59 R N -0.176 120.130 120.500 -0.322 0.000 2.561 59 R HA 0.220 4.560 4.340 0.000 0.000 0.213 59 R C 1.800 178.025 176.300 -0.126 0.000 0.885 59 R CA 0.099 56.037 56.100 -0.270 0.000 1.002 59 R CB 0.011 30.062 30.300 -0.414 0.000 1.432 59 R HN 0.314 nan 8.270 nan 0.000 0.651 60 R N 0.790 121.225 120.500 -0.108 0.000 2.082 60 R HA -0.026 4.314 4.340 0.000 0.000 0.234 60 R C 0.439 176.724 176.300 -0.026 0.000 1.136 60 R CA 1.077 57.141 56.100 -0.059 0.000 0.935 60 R CB -0.363 29.908 30.300 -0.048 0.000 0.842 60 R HN -0.091 nan 8.270 nan 0.000 0.430 61 L N 2.031 123.252 121.223 -0.005 0.000 2.439 61 L HA 0.186 4.526 4.340 0.000 0.000 0.269 61 L C -1.930 174.968 176.870 0.047 0.000 1.179 61 L CA -1.996 52.857 54.840 0.021 0.000 0.828 61 L CB -0.594 41.487 42.059 0.038 0.000 1.106 61 L HN 0.039 nan 8.230 nan 0.000 0.467 62 P HA 0.363 nan 4.420 nan 0.000 0.278 62 P C -0.635 176.772 177.300 0.179 0.000 1.258 62 P CA -0.779 62.375 63.100 0.090 0.000 0.811 62 P CB 0.887 32.631 31.700 0.074 0.000 1.063 63 K N 0.481 120.984 120.400 0.172 0.000 2.102 63 K HA 0.464 4.784 4.320 0.000 0.000 0.244 63 K C 0.016 176.807 176.600 0.318 0.000 1.021 63 K CA -0.129 56.283 56.287 0.207 0.000 0.913 63 K CB 0.265 32.820 32.500 0.091 0.000 1.062 63 K HN 0.639 nan 8.250 nan 0.000 0.485 64 F N -3.291 116.688 119.950 0.049 0.000 2.965 64 F HA 0.283 4.810 4.527 0.000 0.000 0.321 64 F C 0.136 175.984 175.800 0.079 0.000 1.274 64 F CA -0.873 57.160 58.000 0.057 0.000 0.929 64 F CB -0.430 38.597 39.000 0.045 0.000 1.528 64 F HN 0.571 nan 8.300 nan 0.000 0.494 65 G N 1.256 109.876 108.800 -0.300 0.000 2.624 65 G HA2 0.440 4.400 3.960 0.000 0.000 0.217 65 G HA3 0.440 4.400 3.960 0.000 0.000 0.217 65 G C -0.912 174.032 174.900 0.073 0.000 1.506 65 G CA 0.195 45.132 45.100 -0.272 0.000 1.072 65 G HN 1.032 nan 8.290 nan 0.000 0.568 66 F N -1.039 118.844 119.950 -0.111 0.000 2.449 66 F HA 0.072 4.599 4.527 0.000 0.000 0.275 66 F C -0.990 174.779 175.800 -0.051 0.000 0.856 66 F CA -0.853 57.114 58.000 -0.055 0.000 0.955 66 F CB -0.813 38.171 39.000 -0.026 0.000 1.867 66 F HN 0.642 nan 8.300 nan 0.000 0.656 67 T N 4.936 119.467 114.554 -0.039 0.000 2.929 67 T HA 0.535 4.885 4.350 0.000 0.000 0.284 67 T C 0.686 175.267 174.700 -0.198 0.000 1.014 67 T CA 0.173 62.145 62.100 -0.214 0.000 1.051 67 T CB 1.867 70.689 68.868 -0.078 0.000 1.028 67 T HN 0.738 nan 8.240 nan 0.000 0.485 68 S N 1.053 116.621 115.700 -0.220 0.000 2.483 68 S HA 0.084 4.554 4.470 0.000 0.000 0.221 68 S C 1.550 176.151 174.600 0.002 0.000 1.030 68 S CA 0.582 58.697 58.200 -0.143 0.000 0.925 68 S CB -0.372 62.720 63.200 -0.180 0.000 0.795 68 S HN 0.769 nan 8.310 nan 0.000 0.511 69 R N -0.129 120.372 120.500 0.001 0.000 1.247 69 R HA -0.289 4.051 4.340 0.000 0.000 0.031 69 R C 1.641 177.969 176.300 0.046 0.000 0.958 69 R CA 2.113 58.231 56.100 0.030 0.000 1.979 69 R CB -1.729 28.604 30.300 0.055 0.000 0.185 69 R HN 0.452 nan 8.270 nan 0.000 0.728 70 K N 0.914 121.355 120.400 0.068 0.000 2.152 70 K HA -0.064 4.256 4.320 0.000 0.000 0.206 70 K C 2.056 178.715 176.600 0.097 0.000 1.048 70 K CA 1.710 58.066 56.287 0.114 0.000 0.933 70 K CB -0.171 32.395 32.500 0.109 0.000 0.721 70 K HN 0.429 nan 8.250 nan 0.000 0.447 71 A N 1.129 123.970 122.820 0.035 0.000 1.873 71 A HA -0.196 4.124 4.320 0.000 0.000 0.218 71 A C 2.373 179.972 177.584 0.025 0.000 1.193 71 A CA 2.143 54.188 52.037 0.013 0.000 0.629 71 A CB -1.135 17.842 19.000 -0.038 0.000 0.826 71 A HN 0.487 nan 8.150 nan 0.000 0.447 72 A N -0.049 122.780 122.820 0.015 0.000 2.076 72 A HA 0.003 4.323 4.320 0.000 0.000 0.220 72 A C 1.560 179.152 177.584 0.014 0.000 1.160 72 A CA 1.388 53.429 52.037 0.008 0.000 0.653 72 A CB -0.760 18.241 19.000 0.002 0.000 0.801 72 A HN 1.084 nan 8.150 nan 0.000 0.455 73 I N -2.079 118.512 120.570 0.035 0.000 3.399 73 I HA 0.327 4.497 4.170 0.000 0.000 0.345 73 I C -0.618 175.546 176.117 0.079 0.000 1.512 73 I CA -0.291 61.017 61.300 0.014 0.000 1.047 73 I CB 0.141 38.118 38.000 -0.038 0.000 1.552 73 I HN 0.044 nan 8.210 nan 0.000 0.494 74 T N -0.295 114.319 114.554 0.101 0.000 2.881 74 T HA 0.867 5.217 4.350 0.000 0.000 0.290 74 T C -0.458 174.285 174.700 0.071 0.000 1.000 74 T CA -0.630 61.555 62.100 0.142 0.000 0.978 74 T CB 2.394 71.362 68.868 0.165 0.000 0.997 74 T HN 0.376 nan 8.240 nan 0.000 0.443 75 A N 2.570 125.429 122.820 0.065 0.000 2.435 75 A HA 0.796 5.116 4.320 0.000 0.000 0.304 75 A C -0.271 177.334 177.584 0.035 0.000 1.064 75 A CA -1.090 50.968 52.037 0.036 0.000 0.727 75 A CB 1.264 20.276 19.000 0.021 0.000 1.284 75 A HN 0.999 nan 8.150 nan 0.000 0.415 76 E N 0.636 120.850 120.200 0.023 0.000 2.283 76 E HA 0.633 4.983 4.350 0.000 0.000 0.271 76 E C -1.424 175.185 176.600 0.015 0.000 1.031 76 E CA -0.562 55.849 56.400 0.019 0.000 0.868 76 E CB 1.234 30.942 29.700 0.013 0.000 1.094 76 E HN 0.300 nan 8.360 nan 0.000 0.401 77 I N 2.110 122.689 120.570 0.014 0.000 2.476 77 I HA 0.239 4.409 4.170 0.000 0.000 0.281 77 I C -0.106 176.017 176.117 0.009 0.000 1.040 77 I CA -0.543 60.763 61.300 0.011 0.000 1.094 77 I CB 1.466 39.474 38.000 0.012 0.000 1.219 77 I HN 0.440 nan 8.210 nan 0.000 0.450 78 R N 4.753 125.257 120.500 0.007 0.000 2.756 78 R HA 0.216 4.556 4.340 0.000 0.000 0.264 78 R C 0.950 177.253 176.300 0.005 0.000 1.026 78 R CA -0.398 55.705 56.100 0.005 0.000 1.121 78 R CB 0.576 30.878 30.300 0.004 0.000 0.999 78 R HN 0.582 nan 8.270 nan 0.000 0.449 79 L N 1.196 122.421 121.223 0.005 0.000 2.191 79 L HA -0.234 4.106 4.340 0.000 0.000 0.212 79 L C 2.382 179.255 176.870 0.003 0.000 1.103 79 L CA 1.535 56.378 54.840 0.004 0.000 0.769 79 L CB -0.661 41.400 42.059 0.004 0.000 0.908 79 L HN 0.799 nan 8.230 nan 0.000 0.438 80 S N -0.778 114.924 115.700 0.003 0.000 2.365 80 S HA -0.149 4.321 4.470 0.000 0.000 0.225 80 S C 0.885 175.486 174.600 0.002 0.000 1.039 80 S CA 0.936 59.138 58.200 0.002 0.000 1.033 80 S CB -0.652 62.549 63.200 0.002 0.000 0.887 80 S HN 0.410 nan 8.310 nan 0.000 0.447 81 D N 1.772 122.174 120.400 0.003 0.000 2.169 81 D HA 0.152 4.792 4.640 0.000 0.000 0.253 81 D C 1.649 177.951 176.300 0.003 0.000 1.257 81 D CA 0.552 54.554 54.000 0.002 0.000 0.976 81 D CB -0.015 40.786 40.800 0.003 0.000 1.195 81 D HN 0.404 nan 8.370 nan 0.000 0.534 82 L N -1.989 119.236 121.223 0.003 0.000 3.737 82 L HA -0.377 3.963 4.340 0.000 0.000 0.370 82 L C 1.284 178.155 176.870 0.003 0.000 0.709 82 L CA 1.820 56.662 54.840 0.004 0.000 2.983 82 L CB -1.424 40.638 42.059 0.005 0.000 0.704 82 L HN 0.418 nan 8.230 nan 0.000 0.728 83 A N 0.462 123.284 122.820 0.002 0.000 2.252 83 A HA 0.038 4.358 4.320 0.000 0.000 0.207 83 A C 1.402 178.987 177.584 0.001 0.000 1.194 83 A CA 1.155 53.194 52.037 0.002 0.000 0.809 83 A CB -0.410 18.592 19.000 0.002 0.000 0.814 83 A HN 0.756 nan 8.150 nan 0.000 0.482 84 K N -2.010 118.391 120.400 0.001 0.000 2.609 84 K HA 0.322 4.642 4.320 0.000 0.000 0.195 84 K C 0.447 177.047 176.600 0.000 0.000 1.144 84 K CA 0.147 56.435 56.287 0.001 0.000 1.084 84 K CB -0.065 32.435 32.500 0.000 0.000 0.877 84 K HN -0.043 nan 8.250 nan 0.000 0.540 85 V N 1.835 121.750 119.914 0.001 0.000 2.809 85 V HA -0.089 4.031 4.120 0.000 0.000 0.256 85 V C 0.225 176.319 176.094 -0.000 0.000 1.080 85 V CA 1.823 64.124 62.300 0.000 0.000 1.102 85 V CB -0.778 31.045 31.823 0.001 0.000 0.705 85 V HN 0.746 nan 8.190 nan 0.000 0.475 86 E N -0.275 119.925 120.200 0.000 0.000 5.234 86 E HA -0.020 4.330 4.350 0.000 0.000 0.170 86 E C -0.064 176.536 176.600 -0.000 0.000 1.556 86 E CA 0.532 56.932 56.400 -0.000 0.000 1.185 86 E CB -1.409 28.291 29.700 -0.001 0.000 1.023 86 E HN 1.249 nan 8.360 nan 0.000 0.337 87 G N 1.831 110.631 108.800 0.000 0.000 2.551 87 G HA2 0.250 4.210 3.960 0.000 0.000 0.604 87 G HA3 0.250 4.210 3.960 0.000 0.000 0.604 87 G C 0.885 175.786 174.900 0.001 0.000 1.116 87 G CA 0.352 45.452 45.100 0.001 0.000 1.285 87 G HN 1.228 nan 8.290 nan 0.000 0.586 88 G N 0.166 108.967 108.800 0.001 0.000 3.404 88 G HA2 -0.171 3.789 3.960 0.000 0.000 0.260 88 G HA3 -0.171 3.789 3.960 0.000 0.000 0.260 88 G C 1.320 176.222 174.900 0.003 0.000 1.060 88 G CA 1.892 46.993 45.100 0.002 0.000 0.752 88 G HN 1.920 nan 8.290 nan 0.000 0.717 89 V N 1.017 120.932 119.914 0.003 0.000 2.461 89 V HA 0.482 4.602 4.120 0.000 0.000 0.275 89 V C 0.146 176.243 176.094 0.004 0.000 1.047 89 V CA -0.667 61.635 62.300 0.004 0.000 0.955 89 V CB 1.594 33.419 31.823 0.004 0.000 0.988 89 V HN 0.137 nan 8.190 nan 0.000 0.471 90 V N 7.722 127.640 119.914 0.005 0.000 2.322 90 V HA 0.272 4.392 4.120 0.000 0.000 0.258 90 V C 0.437 176.535 176.094 0.007 0.000 1.074 90 V CA -0.356 61.947 62.300 0.006 0.000 0.909 90 V CB 0.685 32.513 31.823 0.007 0.000 1.090 90 V HN 0.877 nan 8.190 nan 0.000 0.486 91 D N 2.553 122.957 120.400 0.005 0.000 2.411 91 D HA 0.251 4.891 4.640 0.000 0.000 0.251 91 D C 1.277 177.581 176.300 0.007 0.000 1.201 91 D CA -0.342 53.662 54.000 0.006 0.000 0.996 91 D CB 1.527 42.328 40.800 0.002 0.000 1.101 91 D HN 0.287 nan 8.370 nan 0.000 0.504 92 L N 0.654 121.882 121.223 0.007 0.000 2.187 92 L HA -0.155 4.185 4.340 0.000 0.000 0.213 92 L C 1.588 178.454 176.870 -0.007 0.000 1.100 92 L CA 0.988 55.832 54.840 0.008 0.000 0.765 92 L CB -0.374 41.690 42.059 0.008 0.000 0.904 92 L HN 0.439 nan 8.230 nan 0.000 0.437 93 N N -3.419 115.275 118.700 -0.010 0.000 2.677 93 N HA 0.101 4.841 4.740 0.000 0.000 0.256 93 N C 0.825 176.330 175.510 -0.008 0.000 1.441 93 N CA 0.207 53.248 53.050 -0.015 0.000 0.902 93 N CB 0.797 39.272 38.487 -0.020 0.000 1.540 93 N HN -0.224 nan 8.380 nan 0.000 0.382 94 T N 0.199 114.748 114.554 -0.009 0.000 12.532 94 T HA -0.232 4.118 4.350 0.000 0.000 0.419 94 T C 1.339 176.036 174.700 -0.004 0.000 1.444 94 T CA 1.833 63.930 62.100 -0.005 0.000 2.384 94 T CB -1.585 67.281 68.868 -0.003 0.000 2.842 94 T HN 0.442 nan 8.240 nan 0.000 0.787 95 L N 1.073 122.295 121.223 -0.003 0.000 2.010 95 L HA -0.240 4.100 4.340 0.000 0.000 0.219 95 L C 2.649 179.516 176.870 -0.005 0.000 1.077 95 L CA 2.741 57.579 54.840 -0.002 0.000 0.773 95 L CB -0.497 41.562 42.059 0.000 0.000 0.892 95 L HN 0.433 nan 8.230 nan 0.000 0.436 96 K N -0.361 120.033 120.400 -0.009 0.000 2.044 96 K HA -0.248 4.072 4.320 0.000 0.000 0.210 96 K C 2.051 178.644 176.600 -0.011 0.000 1.049 96 K CA 1.661 57.941 56.287 -0.012 0.000 0.927 96 K CB -0.155 32.334 32.500 -0.018 0.000 0.713 96 K HN 0.353 nan 8.250 nan 0.000 0.443 97 A N 0.529 123.343 122.820 -0.009 0.000 1.972 97 A HA -0.048 4.272 4.320 0.000 0.000 0.219 97 A C 1.984 179.565 177.584 -0.006 0.000 1.169 97 A CA 1.738 53.771 52.037 -0.008 0.000 0.635 97 A CB -0.433 18.563 19.000 -0.007 0.000 0.810 97 A HN 0.427 nan 8.150 nan 0.000 0.446 98 A N -1.612 121.204 122.820 -0.005 0.000 2.370 98 A HA 0.370 4.690 4.320 0.000 0.000 0.238 98 A C 0.759 178.340 177.584 -0.004 0.000 1.289 98 A CA 0.538 52.572 52.037 -0.004 0.000 0.885 98 A CB -0.740 18.259 19.000 -0.003 0.000 0.961 98 A HN 0.598 nan 8.150 nan 0.000 0.499 99 N N -2.075 116.622 118.700 -0.005 0.000 2.800 99 N HA -0.218 4.522 4.740 0.000 0.000 0.250 99 N C 0.535 176.042 175.510 -0.004 0.000 1.078 99 N CA 1.235 54.282 53.050 -0.005 0.000 0.804 99 N CB -1.566 36.918 38.487 -0.005 0.000 1.135 99 N HN 0.825 nan 8.380 nan 0.000 0.565 100 I N -4.006 116.561 120.570 -0.004 0.000 3.728 100 I HA 0.312 4.482 4.170 0.000 0.000 0.307 100 I C 1.288 177.404 176.117 -0.002 0.000 1.276 100 I CA 0.494 61.793 61.300 -0.002 0.000 1.285 100 I CB 0.142 38.142 38.000 -0.000 0.000 1.038 100 I HN 0.122 nan 8.210 nan 0.000 0.445 101 I N 0.853 121.420 120.570 -0.005 0.000 3.632 101 I HA 0.654 4.824 4.170 0.000 0.000 0.246 101 I C 0.828 176.939 176.117 -0.010 0.000 1.125 101 I CA 0.622 61.918 61.300 -0.006 0.000 1.519 101 I CB 0.223 38.218 38.000 -0.008 0.000 1.555 101 I HN 0.337 nan 8.210 nan 0.000 0.452 102 G N 1.008 109.799 108.800 -0.015 0.000 3.313 102 G HA2 -0.044 3.916 3.960 0.000 0.000 0.659 102 G HA3 -0.044 3.916 3.960 0.000 0.000 0.659 102 G C 0.539 175.423 174.900 -0.027 0.000 1.286 102 G CA -0.171 44.918 45.100 -0.018 0.000 1.077 102 G HN 0.195 nan 8.290 nan 0.000 0.551 103 I N 0.747 121.301 120.570 -0.025 0.000 2.181 103 I HA -0.268 3.902 4.170 0.000 0.000 0.247 103 I C 2.586 178.678 176.117 -0.042 0.000 1.081 103 I CA 1.653 62.934 61.300 -0.031 0.000 1.340 103 I CB -0.017 37.968 38.000 -0.025 0.000 1.036 103 I HN 0.552 nan 8.210 nan 0.000 0.417 104 Q N 0.131 119.907 119.800 -0.041 0.000 2.488 104 Q HA 0.048 4.388 4.340 0.000 0.000 0.211 104 Q C 0.620 176.573 176.000 -0.078 0.000 0.967 104 Q CA 0.476 56.248 55.803 -0.052 0.000 0.926 104 Q CB 0.017 28.732 28.738 -0.038 0.000 0.992 104 Q HN 0.427 nan 8.270 nan 0.000 0.506 105 I N 1.256 121.778 120.570 -0.079 0.000 2.588 105 I HA -0.061 4.109 4.170 0.000 0.000 0.283 105 I C 1.271 177.265 176.117 -0.205 0.000 1.119 105 I CA 0.683 61.918 61.300 -0.109 0.000 1.419 105 I CB 0.709 38.670 38.000 -0.065 0.000 1.394 105 I HN 0.157 nan 8.210 nan 0.000 0.562 106 E N 3.941 123.913 120.200 -0.379 0.000 2.434 106 E HA 0.164 4.514 4.350 0.000 0.000 0.207 106 E C -0.821 175.249 176.600 -0.884 0.000 0.929 106 E CA 0.367 56.325 56.400 -0.736 0.000 1.001 106 E CB 0.709 29.733 29.700 -1.127 0.000 1.016 106 E HN 0.401 nan 8.360 nan 0.000 0.502 107 F N 0.226 120.175 119.950 -0.001 0.000 2.613 107 F HA 0.714 5.241 4.527 0.000 0.000 0.314 107 F C -0.445 175.354 175.800 -0.002 0.000 1.075 107 F CA -1.398 56.601 58.000 -0.001 0.000 0.945 107 F CB 1.897 40.897 39.000 -0.000 0.000 1.310 107 F HN -0.257 nan 8.300 nan 0.000 0.467 108 A N 1.538 124.481 122.820 0.205 0.000 2.565 108 A HA 0.707 5.027 4.320 0.000 0.000 0.298 108 A C -1.545 176.084 177.584 0.075 0.000 1.062 108 A CA -1.006 51.093 52.037 0.104 0.000 0.723 108 A CB 1.566 20.604 19.000 0.063 0.000 1.282 108 A HN 0.712 nan 8.150 nan 0.000 0.400 109 K N 1.299 121.728 120.400 0.049 0.000 2.267 109 K HA 0.613 4.933 4.320 0.000 0.000 0.246 109 K C 0.531 177.145 176.600 0.023 0.000 0.954 109 K CA -0.896 55.409 56.287 0.030 0.000 0.824 109 K CB 2.301 34.813 32.500 0.020 0.000 1.167 109 K HN 0.317 nan 8.250 nan 0.000 0.431 110 V N 1.540 121.465 119.914 0.018 0.000 2.249 110 V HA -0.047 4.073 4.120 0.000 0.000 0.239 110 V C 0.300 176.400 176.094 0.011 0.000 1.038 110 V CA 1.008 63.316 62.300 0.014 0.000 1.005 110 V CB -0.447 31.383 31.823 0.011 0.000 0.646 110 V HN 0.773 nan 8.190 nan 0.000 0.455 111 I N -1.291 119.284 120.570 0.008 0.000 8.029 111 I HA -0.149 4.021 4.170 0.000 0.000 0.261 111 I C -0.516 175.604 176.117 0.005 0.000 1.850 111 I CA 0.108 61.412 61.300 0.006 0.000 2.037 111 I CB -0.453 37.551 38.000 0.007 0.000 3.756 111 I HN 0.145 nan 8.210 nan 0.000 0.169 112 L N 6.185 127.411 121.223 0.004 0.000 2.433 112 L HA 0.472 4.812 4.340 0.000 0.000 0.284 112 L C 0.802 177.674 176.870 0.003 0.000 1.120 112 L CA 0.368 55.210 54.840 0.004 0.000 0.879 112 L CB 0.307 42.368 42.059 0.003 0.000 1.232 112 L HN 0.805 nan 8.230 nan 0.000 0.454 113 A N 4.170 126.992 122.820 0.003 0.000 3.105 113 A HA 0.555 4.875 4.320 0.000 0.000 0.297 113 A C 0.723 178.309 177.584 0.003 0.000 0.977 113 A CA 0.094 52.133 52.037 0.003 0.000 1.020 113 A CB -0.024 18.978 19.000 0.003 0.000 1.098 113 A HN 0.878 nan 8.150 nan 0.000 0.497 114 G N 0.853 109.655 108.800 0.003 0.000 2.909 114 G HA2 -0.037 3.923 3.960 0.000 0.000 0.385 114 G HA3 -0.037 3.923 3.960 0.000 0.000 0.385 114 G C 0.014 174.916 174.900 0.002 0.000 1.436 114 G CA 0.278 45.380 45.100 0.002 0.000 0.949 114 G HN 1.804 nan 8.290 nan 0.000 0.556 115 E N -3.695 116.506 120.200 0.002 0.000 2.937 115 E HA 0.006 4.356 4.350 0.000 0.000 0.152 115 E C -0.368 176.234 176.600 0.002 0.000 1.769 115 E CA 0.489 56.890 56.400 0.002 0.000 0.688 115 E CB -1.543 28.158 29.700 0.002 0.000 1.091 115 E HN 1.811 nan 8.360 nan 0.000 0.362 116 V N 2.441 122.356 119.914 0.002 0.000 2.532 116 V HA 0.386 4.506 4.120 0.000 0.000 0.294 116 V C 0.229 176.324 176.094 0.002 0.000 1.036 116 V CA 0.419 62.720 62.300 0.002 0.000 0.876 116 V CB 2.038 33.863 31.823 0.003 0.000 1.012 116 V HN 0.641 nan 8.190 nan 0.000 0.432 117 T N 2.780 117.335 114.554 0.002 0.000 3.391 117 T HA 0.137 4.487 4.350 0.000 0.000 0.233 117 T C 0.921 175.622 174.700 0.002 0.000 0.960 117 T CA 0.896 62.997 62.100 0.002 0.000 1.342 117 T CB -0.045 68.824 68.868 0.001 0.000 1.124 117 T HN 0.938 nan 8.240 nan 0.000 0.396 118 T N 3.379 117.934 114.554 0.002 0.000 2.923 118 T HA 0.109 4.459 4.350 0.000 0.000 0.304 118 T C -2.812 171.890 174.700 0.002 0.000 1.044 118 T CA -1.063 61.038 62.100 0.002 0.000 1.141 118 T CB -0.164 68.705 68.868 0.002 0.000 1.023 118 T HN -0.048 nan 8.240 nan 0.000 0.533 119 P HA 0.371 nan 4.420 nan 0.000 0.267 119 P C -0.780 176.522 177.300 0.003 0.000 1.209 119 P CA -0.391 62.711 63.100 0.002 0.000 0.763 119 P CB 0.678 32.379 31.700 0.002 0.000 0.816 120 V N 2.875 122.791 119.914 0.003 0.000 3.001 120 V HA 0.617 4.737 4.120 0.000 0.000 0.314 120 V C -0.020 176.076 176.094 0.004 0.000 1.099 120 V CA -0.427 61.875 62.300 0.004 0.000 0.989 120 V CB 2.542 34.367 31.823 0.004 0.000 1.040 120 V HN 0.483 nan 8.190 nan 0.000 0.434 121 T N 2.431 116.988 114.554 0.005 0.000 2.847 121 T HA 0.596 4.946 4.350 0.000 0.000 0.291 121 T C -1.372 173.332 174.700 0.006 0.000 0.998 121 T CA -0.354 61.749 62.100 0.005 0.000 0.967 121 T CB 1.146 70.016 68.868 0.005 0.000 0.954 121 T HN 0.768 nan 8.240 nan 0.000 0.441 122 V N 5.975 125.893 119.914 0.008 0.000 2.628 122 V HA 0.849 4.969 4.120 0.000 0.000 0.306 122 V C -0.699 175.402 176.094 0.012 0.000 1.045 122 V CA -0.940 61.366 62.300 0.010 0.000 0.905 122 V CB 1.698 33.528 31.823 0.011 0.000 0.997 122 V HN 0.988 nan 8.190 nan 0.000 0.436 123 R N 3.949 124.457 120.500 0.014 0.000 2.628 123 R HA 0.661 5.001 4.340 0.000 0.000 0.288 123 R C 0.808 177.122 176.300 0.022 0.000 0.980 123 R CA 0.425 56.535 56.100 0.016 0.000 0.891 123 R CB 1.784 32.091 30.300 0.013 0.000 1.188 123 R HN 1.614 nan 8.270 nan 0.000 0.450 124 G N 3.449 112.264 108.800 0.027 0.000 2.640 124 G HA2 -0.301 3.659 3.960 0.000 0.000 0.226 124 G HA3 -0.301 3.659 3.960 0.000 0.000 0.226 124 G C 0.105 175.036 174.900 0.051 0.000 1.222 124 G CA 0.298 45.421 45.100 0.039 0.000 0.729 124 G HN 0.453 nan 8.290 nan 0.000 0.516 125 L N 1.203 122.453 121.223 0.045 0.000 2.483 125 L HA 0.451 4.791 4.340 0.000 0.000 0.275 125 L C 1.390 178.284 176.870 0.040 0.000 1.220 125 L CA -0.512 54.359 54.840 0.052 0.000 0.833 125 L CB 0.266 42.348 42.059 0.039 0.000 1.102 125 L HN 0.402 nan 8.230 nan 0.000 0.490 126 R N 0.850 121.374 120.500 0.041 0.000 2.738 126 R HA 0.609 4.949 4.340 0.000 0.000 0.275 126 R C -0.947 175.364 176.300 0.017 0.000 1.121 126 R CA -0.267 55.845 56.100 0.021 0.000 1.207 126 R CB 1.152 31.459 30.300 0.012 0.000 1.141 126 R HN 0.452 nan 8.270 nan 0.000 0.571 127 V N 1.019 120.938 119.914 0.010 0.000 3.023 127 V HA 0.295 4.415 4.120 0.000 0.000 0.294 127 V C -0.796 175.301 176.094 0.005 0.000 1.324 127 V CA -0.296 62.009 62.300 0.009 0.000 0.979 127 V CB 2.045 33.873 31.823 0.009 0.000 1.093 127 V HN 1.047 nan 8.190 nan 0.000 0.434 128 T N 2.722 117.278 114.554 0.004 0.000 2.849 128 T HA 0.397 4.747 4.350 0.000 0.000 0.284 128 T C 1.082 175.783 174.700 0.002 0.000 1.004 128 T CA 0.154 62.256 62.100 0.002 0.000 1.021 128 T CB 1.194 70.064 68.868 0.003 0.000 1.013 128 T HN 0.821 nan 8.240 nan 0.000 0.527 129 K N 1.305 121.706 120.400 0.001 0.000 2.001 129 K HA -0.118 4.202 4.320 0.000 0.000 0.214 129 K C 2.527 179.128 176.600 0.002 0.000 1.050 129 K CA 1.781 58.069 56.287 0.001 0.000 0.934 129 K CB -1.136 31.365 32.500 0.001 0.000 0.718 129 K HN 0.829 nan 8.250 nan 0.000 0.443 130 G N 0.953 109.754 108.800 0.002 0.000 2.469 130 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 130 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 130 G C 1.600 176.502 174.900 0.003 0.000 1.136 130 G CA 1.254 46.356 45.100 0.002 0.000 0.759 130 G HN 0.410 nan 8.290 nan 0.000 0.562 131 A N 0.526 123.348 122.820 0.003 0.000 1.855 131 A HA 0.117 4.437 4.320 0.000 0.000 0.213 131 A C 2.281 179.868 177.584 0.004 0.000 1.195 131 A CA 1.695 53.735 52.037 0.004 0.000 0.610 131 A CB -0.549 18.454 19.000 0.005 0.000 0.837 131 A HN 0.328 nan 8.150 nan 0.000 0.444 132 R N -0.208 120.294 120.500 0.004 0.000 2.133 132 R HA -0.263 4.077 4.340 0.000 0.000 0.245 132 R C 2.264 178.566 176.300 0.003 0.000 1.137 132 R CA 2.168 58.270 56.100 0.004 0.000 0.947 132 R CB -0.564 29.738 30.300 0.003 0.000 0.865 132 R HN 0.459 nan 8.270 nan 0.000 0.437 133 A N 0.141 122.963 122.820 0.003 0.000 1.873 133 A HA -0.200 4.120 4.320 0.000 0.000 0.218 133 A C 2.377 179.962 177.584 0.002 0.000 1.193 133 A CA 2.209 54.247 52.037 0.002 0.000 0.629 133 A CB -1.063 17.938 19.000 0.002 0.000 0.826 133 A HN 0.621 nan 8.150 nan 0.000 0.447 134 A N -0.606 122.216 122.820 0.003 0.000 1.854 134 A HA 0.030 4.350 4.320 0.000 0.000 0.214 134 A C 2.029 179.615 177.584 0.003 0.000 1.192 134 A CA 1.421 53.459 52.037 0.003 0.000 0.611 134 A CB -0.689 18.312 19.000 0.003 0.000 0.832 134 A HN 0.412 nan 8.150 nan 0.000 0.442 135 I N 0.340 120.912 120.570 0.003 0.000 2.147 135 I HA -0.369 3.801 4.170 0.000 0.000 0.245 135 I C 2.480 178.599 176.117 0.003 0.000 1.059 135 I CA 2.249 63.551 61.300 0.004 0.000 1.320 135 I CB -0.330 37.673 38.000 0.005 0.000 1.021 135 I HN 0.455 nan 8.210 nan 0.000 0.415 136 E N -0.110 120.092 120.200 0.003 0.000 2.072 136 E HA -0.132 4.218 4.350 0.000 0.000 0.190 136 E C 2.288 178.889 176.600 0.002 0.000 0.982 136 E CA 1.053 57.455 56.400 0.003 0.000 0.803 136 E CB -0.292 29.410 29.700 0.003 0.000 0.755 136 E HN 0.544 nan 8.360 nan 0.000 0.453 137 A N 1.046 123.867 122.820 0.002 0.000 2.125 137 A HA -0.020 4.300 4.320 0.000 0.000 0.219 137 A C 1.961 179.546 177.584 0.002 0.000 1.156 137 A CA 1.362 53.400 52.037 0.002 0.000 0.671 137 A CB -0.216 18.785 19.000 0.002 0.000 0.794 137 A HN 0.222 nan 8.150 nan 0.000 0.459 138 A N -1.434 121.387 122.820 0.002 0.000 2.610 138 A HA 0.486 4.806 4.320 0.000 0.000 0.286 138 A C 1.288 178.873 177.584 0.002 0.000 1.306 138 A CA 0.641 52.679 52.037 0.002 0.000 0.942 138 A CB -1.030 17.971 19.000 0.002 0.000 1.112 138 A HN 1.803 nan 8.150 nan 0.000 0.527 139 G N -0.894 107.907 108.800 0.002 0.000 2.212 139 G HA2 0.054 4.014 3.960 0.000 0.000 0.255 139 G HA3 0.054 4.014 3.960 0.000 0.000 0.255 139 G C 0.476 175.377 174.900 0.003 0.000 1.062 139 G CA 0.141 45.242 45.100 0.002 0.000 0.815 139 G HN 1.379 nan 8.290 nan 0.000 0.497 140 G N -0.907 107.895 108.800 0.003 0.000 2.434 140 G HA2 0.697 4.657 3.960 0.000 0.000 0.330 140 G HA3 0.697 4.657 3.960 0.000 0.000 0.330 140 G C -0.494 174.409 174.900 0.004 0.000 1.155 140 G CA -0.565 44.537 45.100 0.003 0.000 0.917 140 G HN 0.418 nan 8.290 nan 0.000 0.493 141 K N 0.116 120.518 120.400 0.004 0.000 2.259 141 K HA 0.642 4.962 4.320 0.000 0.000 0.252 141 K C -0.811 175.793 176.600 0.006 0.000 0.936 141 K CA -0.847 55.443 56.287 0.005 0.000 0.810 141 K CB 1.364 33.867 32.500 0.004 0.000 1.143 141 K HN 0.287 nan 8.250 nan 0.000 0.427 142 I N 4.933 125.507 120.570 0.006 0.000 2.623 142 I HA 0.164 4.334 4.170 0.000 0.000 0.275 142 I C -0.074 176.047 176.117 0.008 0.000 1.108 142 I CA -0.587 60.718 61.300 0.007 0.000 1.120 142 I CB 0.992 38.996 38.000 0.007 0.000 1.249 142 I HN 0.604 nan 8.210 nan 0.000 0.500 143 E N 4.233 124.438 120.200 0.008 0.000 2.283 143 E HA 0.401 4.751 4.350 0.000 0.000 0.267 143 E C -0.524 176.083 176.600 0.012 0.000 1.045 143 E CA -0.782 55.623 56.400 0.009 0.000 0.884 143 E CB 1.303 31.008 29.700 0.008 0.000 1.106 143 E HN 0.510 nan 8.360 nan 0.000 0.408 144 E N 0.000 120.207 120.200 0.012 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.409 56.400 0.015 0.000 0.976 144 E CB 0.000 29.707 29.700 0.012 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440