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 3dll_1_J DATA FIRST_RESID 6 DATA SEQUENCE KRTKFRKQFR GRMTGDAKGG DYVAFGDYGL IAMEPAWIKS NQIEACRIVM DATA SEQUENCE SRHFRRGGKI YIRIFPDKPV TKKPAETRMG KGKGAVEYWV SVVKPGRVMF DATA SEQUENCE EVAGVTEEQA KEAFRLAGHK LPIQTKMVKR EVYDEA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.192 176.600 -0.679 0.000 0.988 6 K CA 0.000 56.011 56.287 -0.461 0.000 0.838 6 K CB 0.000 32.349 32.500 -0.251 0.000 1.064 7 R N 0.837 121.010 120.500 -0.544 0.000 2.827 7 R HA 0.153 4.493 4.340 0.000 0.000 0.269 7 R C 0.687 176.705 176.300 -0.470 0.000 1.048 7 R CA 0.008 55.577 56.100 -0.886 0.000 1.173 7 R CB -0.288 29.291 30.300 -1.202 0.000 1.070 7 R HN 0.743 nan 8.270 nan 0.000 0.498 8 T N -1.722 112.613 114.554 -0.364 0.000 3.133 8 T HA 0.204 4.554 4.350 0.000 0.000 0.329 8 T C 0.650 175.303 174.700 -0.078 0.000 1.248 8 T CA -0.273 61.844 62.100 0.028 0.000 0.933 8 T CB 0.430 69.307 68.868 0.016 0.000 1.943 8 T HN 0.545 nan 8.240 nan 0.000 0.572 9 K N -1.372 119.031 120.400 0.005 0.000 2.387 9 K HA 0.395 4.715 4.320 0.000 0.000 0.197 9 K C -0.575 176.179 176.600 0.256 0.000 1.127 9 K CA 0.038 56.373 56.287 0.080 0.000 0.950 9 K CB 0.537 33.082 32.500 0.076 0.000 1.017 9 K HN 0.423 nan 8.250 nan 0.000 0.519 10 F N -0.811 119.108 119.950 -0.051 0.000 2.770 10 F HA 0.327 4.854 4.527 0.000 0.000 0.313 10 F C 0.118 175.911 175.800 -0.012 0.000 1.154 10 F CA -0.843 57.143 58.000 -0.024 0.000 0.923 10 F CB 1.670 40.658 39.000 -0.020 0.000 1.301 10 F HN -0.321 nan 8.300 nan 0.000 0.449 11 R N 1.064 121.604 120.500 0.067 0.000 5.157 11 R HA 0.170 4.510 4.340 0.000 0.000 0.038 11 R C 0.108 176.424 176.300 0.026 0.000 0.793 11 R CA 0.891 57.029 56.100 0.065 0.000 1.875 11 R CB 0.128 30.456 30.300 0.047 0.000 1.170 11 R HN 0.750 nan 8.270 nan 0.000 0.436 12 K N -1.631 118.743 120.400 -0.044 0.000 3.130 12 K HA 0.215 4.535 4.320 0.000 0.000 0.201 12 K C 0.320 176.826 176.600 -0.156 0.000 1.981 12 K CA 0.776 57.032 56.287 -0.051 0.000 1.473 12 K CB 0.833 33.335 32.500 0.003 0.000 2.283 12 K HN 0.176 nan 8.250 nan 0.000 0.609 13 Q N -2.388 117.284 119.800 -0.214 0.000 7.951 13 Q HA -0.019 4.322 4.340 0.000 0.000 0.369 13 Q C -0.908 174.642 176.000 -0.750 0.000 0.944 13 Q CA 0.452 55.913 55.803 -0.570 0.000 0.540 13 Q CB -0.127 28.067 28.738 -0.908 0.000 0.156 13 Q HN 0.111 nan 8.270 nan 0.000 0.899 14 F N -0.521 119.406 119.950 -0.038 0.000 2.782 14 F HA 0.716 5.243 4.527 0.000 0.000 0.366 14 F C 0.729 176.492 175.800 -0.062 0.000 1.171 14 F CA -0.586 57.374 58.000 -0.066 0.000 1.064 14 F CB 1.110 40.079 39.000 -0.052 0.000 1.449 14 F HN -0.143 nan 8.300 nan 0.000 0.520 15 R N -1.263 119.335 120.500 0.164 0.000 3.780 15 R HA 0.711 5.051 4.340 0.000 0.000 0.170 15 R C -0.753 175.550 176.300 0.005 0.000 0.814 15 R CA -0.479 55.641 56.100 0.034 0.000 0.602 15 R CB 1.229 31.496 30.300 -0.056 0.000 1.379 15 R HN 0.864 nan 8.270 nan 0.000 0.356 16 G N -0.116 108.657 108.800 -0.044 0.000 2.604 16 G HA2 0.465 4.425 3.960 0.000 0.000 0.242 16 G HA3 0.465 4.425 3.960 0.000 0.000 0.242 16 G C -1.839 173.044 174.900 -0.029 0.000 1.208 16 G CA -0.623 44.467 45.100 -0.016 0.000 0.912 16 G HN 0.568 nan 8.290 nan 0.000 0.502 17 R N -1.796 118.715 120.500 0.019 0.000 2.680 17 R HA 0.856 5.196 4.340 0.000 0.000 0.269 17 R C -1.195 175.138 176.300 0.055 0.000 1.026 17 R CA -0.896 55.243 56.100 0.065 0.000 0.889 17 R CB 1.682 32.104 30.300 0.203 0.000 1.241 17 R HN 0.731 nan 8.270 nan 0.000 0.463 18 M N 0.532 120.173 119.600 0.068 0.000 3.070 18 M HA 0.200 4.680 4.480 0.000 0.000 0.244 18 M C -1.858 174.476 176.300 0.057 0.000 0.841 18 M CA -0.399 54.933 55.300 0.053 0.000 0.809 18 M CB 2.954 35.568 32.600 0.023 0.000 1.604 18 M HN 0.932 nan 8.290 nan 0.000 0.582 19 T N 0.821 115.408 114.554 0.054 0.000 3.097 19 T HA 0.803 5.153 4.350 0.000 0.000 0.332 19 T C -0.913 173.810 174.700 0.039 0.000 1.269 19 T CA -0.437 61.696 62.100 0.054 0.000 1.076 19 T CB 2.219 71.138 68.868 0.085 0.000 1.209 19 T HN 1.015 nan 8.240 nan 0.000 0.474 20 G N 1.816 110.635 108.800 0.032 0.000 2.556 20 G HA2 0.511 4.471 3.960 0.000 0.000 0.294 20 G HA3 0.511 4.471 3.960 0.000 0.000 0.294 20 G C -1.214 173.700 174.900 0.023 0.000 1.516 20 G CA -0.626 44.490 45.100 0.026 0.000 0.824 20 G HN 1.015 nan 8.290 nan 0.000 0.535 21 D N 0.019 120.433 120.400 0.024 0.000 3.888 21 D HA 0.097 4.737 4.640 0.000 0.000 0.110 21 D C 0.626 176.941 176.300 0.025 0.000 0.927 21 D CA 0.944 54.959 54.000 0.026 0.000 0.508 21 D CB 0.356 41.171 40.800 0.025 0.000 1.015 21 D HN 1.376 nan 8.370 nan 0.000 0.499 22 A N 3.115 125.953 122.820 0.030 0.000 2.483 22 A HA 0.229 4.549 4.320 0.000 0.000 0.238 22 A C 1.138 178.741 177.584 0.033 0.000 1.070 22 A CA 0.687 52.741 52.037 0.027 0.000 0.770 22 A CB 0.752 19.771 19.000 0.032 0.000 1.008 22 A HN 0.824 nan 8.150 nan 0.000 0.497 23 K N 1.582 121.996 120.400 0.024 0.000 2.639 23 K HA 0.240 4.560 4.320 0.000 0.000 0.242 23 K C 1.361 177.978 176.600 0.028 0.000 1.386 23 K CA 0.434 56.736 56.287 0.025 0.000 0.780 23 K CB -0.053 32.455 32.500 0.014 0.000 1.790 23 K HN 0.717 nan 8.250 nan 0.000 0.369 24 G N 1.049 109.859 108.800 0.017 0.000 3.229 24 G HA2 0.110 4.070 3.960 0.000 0.000 0.214 24 G HA3 0.110 4.070 3.960 0.000 0.000 0.214 24 G C 0.183 175.096 174.900 0.021 0.000 1.256 24 G CA 0.174 45.285 45.100 0.018 0.000 1.042 24 G HN 0.341 nan 8.290 nan 0.000 0.497 25 G N 0.098 108.916 108.800 0.030 0.000 2.857 25 G HA2 0.357 4.318 3.960 0.000 0.000 0.326 25 G HA3 0.357 4.318 3.960 0.000 0.000 0.326 25 G C -0.069 174.876 174.900 0.075 0.000 0.950 25 G CA -0.420 44.693 45.100 0.021 0.000 1.400 25 G HN 0.192 nan 8.290 nan 0.000 0.473 26 D N 0.588 121.031 120.400 0.072 0.000 2.223 26 D HA 0.192 4.832 4.640 0.000 0.000 0.250 26 D C -0.390 176.020 176.300 0.182 0.000 1.287 26 D CA 0.422 54.499 54.000 0.128 0.000 0.977 26 D CB 0.710 41.563 40.800 0.087 0.000 1.177 26 D HN 0.223 nan 8.370 nan 0.000 0.536 27 Y N -1.482 118.797 120.300 -0.036 0.000 2.857 27 Y HA 0.179 4.730 4.550 0.000 0.000 0.318 27 Y C -0.203 175.667 175.900 -0.051 0.000 1.313 27 Y CA -0.848 57.228 58.100 -0.039 0.000 1.117 27 Y CB 0.686 39.107 38.460 -0.065 0.000 1.344 27 Y HN 0.005 nan 8.280 nan 0.000 0.525 28 V N 1.926 121.915 119.914 0.125 0.000 3.064 28 V HA 0.125 4.245 4.120 0.000 0.000 0.276 28 V C 0.069 176.140 176.094 -0.039 0.000 1.021 28 V CA 0.873 63.193 62.300 0.033 0.000 1.188 28 V CB -2.434 29.391 31.823 0.004 0.000 0.777 28 V HN 0.675 nan 8.190 nan 0.000 0.433 29 A N 3.462 126.287 122.820 0.008 0.000 2.539 29 A HA 0.868 5.188 4.320 0.000 0.000 0.296 29 A C -0.052 177.535 177.584 0.006 0.000 1.073 29 A CA -0.280 51.721 52.037 -0.060 0.000 0.700 29 A CB 1.012 19.994 19.000 -0.030 0.000 1.296 29 A HN 0.791 nan 8.150 nan 0.000 0.405 30 F N -0.386 119.396 119.950 -0.279 0.000 2.563 30 F HA -0.313 4.214 4.527 0.000 0.000 0.667 30 F C 1.352 176.858 175.800 -0.491 0.000 0.490 30 F CA 2.336 60.005 58.000 -0.551 0.000 0.776 30 F CB -1.408 36.919 39.000 -1.122 0.000 1.646 30 F HN 1.178 nan 8.300 nan 0.000 0.262 31 G N -1.451 107.268 108.800 -0.136 0.000 3.209 31 G HA2 0.542 4.502 3.960 0.000 0.000 0.236 31 G HA3 0.542 4.502 3.960 0.000 0.000 0.236 31 G C -0.354 174.567 174.900 0.034 0.000 1.329 31 G CA 0.380 45.517 45.100 0.062 0.000 1.015 31 G HN 0.083 nan 8.290 nan 0.000 0.571 32 D N -1.993 118.426 120.400 0.032 0.000 2.422 32 D HA 0.208 4.848 4.640 0.000 0.000 0.218 32 D C -0.570 175.586 176.300 -0.239 0.000 1.047 32 D CA 0.610 54.524 54.000 -0.144 0.000 0.885 32 D CB 0.429 41.070 40.800 -0.265 0.000 1.035 32 D HN 0.197 nan 8.370 nan 0.000 0.502 33 Y N -0.080 120.285 120.300 0.107 0.000 2.468 33 Y HA 0.688 5.238 4.550 0.000 0.000 0.342 33 Y C 0.690 176.751 175.900 0.268 0.000 1.021 33 Y CA -1.042 57.120 58.100 0.103 0.000 1.079 33 Y CB 2.405 40.822 38.460 -0.070 0.000 1.226 33 Y HN -0.171 nan 8.280 nan 0.000 0.460 34 G N 1.476 110.620 108.800 0.574 0.000 2.690 34 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 34 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 34 G C -2.539 172.706 174.900 0.576 0.000 1.403 34 G CA -0.748 44.711 45.100 0.599 0.000 0.864 34 G HN 0.466 nan 8.290 nan 0.000 0.480 35 L N 0.337 121.619 121.223 0.098 0.000 2.346 35 L HA 0.822 5.162 4.340 0.000 0.000 0.274 35 L C -0.770 176.005 176.870 -0.159 0.000 1.007 35 L CA -0.934 53.743 54.840 -0.273 0.000 0.818 35 L CB 1.600 43.154 42.059 -0.840 0.000 1.284 35 L HN 0.459 nan 8.230 nan 0.000 0.424 36 I N 3.936 124.425 120.570 -0.135 0.000 2.533 36 I HA 0.572 4.742 4.170 0.000 0.000 0.290 36 I C 0.034 176.086 176.117 -0.108 0.000 1.056 36 I CA -0.938 60.267 61.300 -0.159 0.000 1.057 36 I CB 2.045 39.920 38.000 -0.208 0.000 1.240 36 I HN 0.800 nan 8.210 nan 0.000 0.423 37 A N 6.078 128.830 122.820 -0.113 0.000 2.425 37 A HA 0.542 4.862 4.320 0.000 0.000 0.242 37 A C 0.283 177.844 177.584 -0.038 0.000 1.077 37 A CA 0.328 52.325 52.037 -0.067 0.000 0.781 37 A CB 0.324 19.284 19.000 -0.067 0.000 1.020 37 A HN 0.885 nan 8.150 nan 0.000 0.494 38 M N 0.135 119.725 119.600 -0.016 0.000 2.541 38 M HA 0.173 4.653 4.480 0.000 0.000 0.429 38 M C -0.721 175.583 176.300 0.007 0.000 1.133 38 M CA 0.370 55.671 55.300 0.001 0.000 0.902 38 M CB 0.663 33.266 32.600 0.005 0.000 1.712 38 M HN 0.785 nan 8.290 nan 0.000 0.577 39 E N 0.602 120.806 120.200 0.007 0.000 2.340 39 E HA 0.365 4.715 4.350 0.000 0.000 0.273 39 E C -2.551 174.064 176.600 0.024 0.000 0.891 39 E CA -1.950 54.458 56.400 0.014 0.000 0.757 39 E CB 2.115 31.820 29.700 0.008 0.000 1.231 39 E HN -0.189 nan 8.360 nan 0.000 0.439 40 P HA 0.184 nan 4.420 nan 0.000 0.220 40 P C -1.130 176.230 177.300 0.099 0.000 1.793 40 P CA 0.148 63.284 63.100 0.060 0.000 0.917 40 P CB 0.088 31.823 31.700 0.058 0.000 1.755 41 A N -0.051 122.826 122.820 0.094 0.000 2.330 41 A HA 0.667 4.987 4.320 0.000 0.000 0.329 41 A C -0.595 177.136 177.584 0.245 0.000 1.135 41 A CA -0.643 51.471 52.037 0.129 0.000 0.817 41 A CB 0.700 19.718 19.000 0.030 0.000 1.269 41 A HN 0.040 nan 8.150 nan 0.000 0.469 42 W N 0.253 121.551 121.300 -0.004 0.000 2.112 42 W HA 0.479 5.139 4.660 0.000 0.000 0.349 42 W C -0.017 176.493 176.519 -0.014 0.000 1.289 42 W CA -0.710 56.626 57.345 -0.015 0.000 1.256 42 W CB -0.151 29.293 29.460 -0.026 0.000 1.148 42 W HN 0.250 nan 8.180 nan 0.000 0.590 43 I N 2.671 123.378 120.570 0.230 0.000 2.468 43 I HA 0.091 4.261 4.170 0.000 0.000 0.284 43 I C 0.181 176.357 176.117 0.099 0.000 1.038 43 I CA -1.387 59.991 61.300 0.131 0.000 1.083 43 I CB 1.289 39.335 38.000 0.076 0.000 1.223 43 I HN 0.154 nan 8.210 nan 0.000 0.443 44 K N 2.741 123.199 120.400 0.097 0.000 2.323 44 K HA -0.018 4.302 4.320 0.000 0.000 0.259 44 K C 1.379 178.005 176.600 0.044 0.000 0.993 44 K CA 0.250 56.570 56.287 0.055 0.000 0.866 44 K CB 0.402 32.986 32.500 0.139 0.000 0.997 44 K HN 0.695 nan 8.250 nan 0.000 0.524 45 S N 0.866 116.589 115.700 0.038 0.000 2.341 45 S HA -0.213 4.257 4.470 0.000 0.000 0.204 45 S C 1.535 176.151 174.600 0.027 0.000 1.038 45 S CA 1.090 59.293 58.200 0.004 0.000 1.013 45 S CB -1.194 62.015 63.200 0.015 0.000 0.994 45 S HN 0.717 nan 8.310 nan 0.000 0.430 46 N N 2.680 121.412 118.700 0.053 0.000 2.200 46 N HA -0.372 4.368 4.740 0.000 0.000 0.199 46 N C 1.627 177.165 175.510 0.046 0.000 0.987 46 N CA 2.188 55.268 53.050 0.050 0.000 0.908 46 N CB -0.997 37.535 38.487 0.074 0.000 1.035 46 N HN 0.712 nan 8.380 nan 0.000 0.481 47 Q N -0.381 119.457 119.800 0.064 0.000 2.291 47 Q HA -0.008 4.332 4.340 0.000 0.000 0.206 47 Q C 1.875 177.917 176.000 0.069 0.000 0.976 47 Q CA 1.208 57.050 55.803 0.064 0.000 0.875 47 Q CB -0.117 28.669 28.738 0.080 0.000 0.927 47 Q HN 0.634 nan 8.270 nan 0.000 0.450 48 I N 0.380 120.992 120.570 0.070 0.000 2.385 48 I HA -0.141 4.029 4.170 0.000 0.000 0.244 48 I C 1.928 178.070 176.117 0.043 0.000 1.089 48 I CA 0.429 61.787 61.300 0.098 0.000 1.410 48 I CB -0.100 37.943 38.000 0.071 0.000 1.117 48 I HN 0.036 nan 8.210 nan 0.000 0.429 49 E N 1.314 121.520 120.200 0.011 0.000 2.333 49 E HA -0.217 4.133 4.350 0.000 0.000 0.200 49 E C 1.920 178.514 176.600 -0.009 0.000 1.010 49 E CA 1.333 57.728 56.400 -0.008 0.000 0.841 49 E CB -0.123 29.569 29.700 -0.014 0.000 0.757 49 E HN 0.552 nan 8.360 nan 0.000 0.508 50 A N 0.065 122.883 122.820 -0.003 0.000 1.920 50 A HA -0.019 4.301 4.320 0.000 0.000 0.209 50 A C 2.488 180.042 177.584 -0.051 0.000 1.229 50 A CA 0.357 52.384 52.037 -0.018 0.000 0.671 50 A CB -0.642 18.356 19.000 -0.003 0.000 0.886 50 A HN 0.303 nan 8.150 nan 0.000 0.461 51 C N -0.493 118.774 119.300 -0.055 0.000 2.413 51 C HA -0.095 4.365 4.460 0.000 0.000 0.276 51 C C 2.837 177.704 174.990 -0.204 0.000 1.236 51 C CA 1.368 60.285 59.018 -0.168 0.000 1.735 51 C CB -1.113 26.491 27.740 -0.227 0.000 2.031 51 C HN 0.635 nan 8.230 nan 0.000 0.474 52 R N 1.204 121.637 120.500 -0.112 0.000 2.113 52 R HA -0.153 4.187 4.340 0.000 0.000 0.231 52 R C 2.047 178.285 176.300 -0.102 0.000 1.129 52 R CA 2.174 58.220 56.100 -0.090 0.000 0.915 52 R CB -0.850 29.436 30.300 -0.023 0.000 0.837 52 R HN 0.426 nan 8.270 nan 0.000 0.430 53 I N 1.489 122.016 120.570 -0.072 0.000 2.229 53 I HA -0.303 3.867 4.170 0.000 0.000 0.250 53 I C 2.583 178.648 176.117 -0.086 0.000 1.096 53 I CA 1.283 62.546 61.300 -0.062 0.000 1.358 53 I CB -1.325 36.648 38.000 -0.044 0.000 1.047 53 I HN 0.076 nan 8.210 nan 0.000 0.422 54 V N 1.072 120.916 119.914 -0.116 0.000 2.231 54 V HA -0.356 3.764 4.120 0.000 0.000 0.239 54 V C 2.579 178.562 176.094 -0.185 0.000 1.035 54 V CA 2.316 64.530 62.300 -0.144 0.000 0.989 54 V CB -0.832 30.881 31.823 -0.182 0.000 0.636 54 V HN 0.288 nan 8.190 nan 0.000 0.457 55 M N 0.289 119.733 119.600 -0.260 0.000 2.405 55 M HA -0.312 4.168 4.480 0.000 0.000 0.256 55 M C 2.395 178.480 176.300 -0.358 0.000 1.067 55 M CA 2.574 57.645 55.300 -0.381 0.000 1.073 55 M CB -0.940 31.477 32.600 -0.303 0.000 1.273 55 M HN 0.496 nan 8.290 nan 0.000 0.443 56 S N -0.010 115.580 115.700 -0.184 0.000 2.504 56 S HA -0.279 4.191 4.470 0.000 0.000 0.276 56 S C 1.717 176.286 174.600 -0.052 0.000 1.065 56 S CA 2.293 60.446 58.200 -0.080 0.000 1.500 56 S CB -0.391 62.781 63.200 -0.046 0.000 1.295 56 S HN 0.406 nan 8.310 nan 0.000 0.432 57 R N -0.282 120.200 120.500 -0.031 0.000 2.259 57 R HA -0.299 4.041 4.340 0.000 0.000 0.247 57 R C 2.195 178.515 176.300 0.034 0.000 1.114 57 R CA 2.416 58.518 56.100 0.003 0.000 0.926 57 R CB -1.571 28.729 30.300 -0.001 0.000 0.937 57 R HN 0.711 nan 8.270 nan 0.000 0.434 58 H N -0.339 118.655 119.070 -0.127 0.000 2.407 58 H HA -0.145 4.411 4.556 0.000 0.000 0.293 58 H C 0.941 176.349 175.328 0.134 0.000 1.122 58 H CA 1.914 57.899 56.048 -0.105 0.000 1.232 58 H CB -0.244 29.325 29.762 -0.322 0.000 1.361 58 H HN 0.257 nan 8.280 nan 0.000 0.498 59 F N 0.051 120.015 119.950 0.024 0.000 2.916 59 F HA 0.138 4.665 4.527 0.000 0.000 0.294 59 F C 1.261 177.044 175.800 -0.028 0.000 1.189 59 F CA -0.938 57.046 58.000 -0.027 0.000 1.369 59 F CB 0.222 39.232 39.000 0.016 0.000 0.961 59 F HN -0.034 nan 8.300 nan 0.000 0.508 60 R N 0.865 121.446 120.500 0.134 0.000 2.724 60 R HA -0.308 4.032 4.340 0.000 0.000 0.397 60 R C 0.510 176.853 176.300 0.072 0.000 0.893 60 R CA 1.865 58.006 56.100 0.069 0.000 0.277 60 R CB -0.684 29.636 30.300 0.033 0.000 0.596 60 R HN 0.328 nan 8.270 nan 0.000 0.234 61 R N -0.783 119.750 120.500 0.054 0.000 2.598 61 R HA 0.463 4.803 4.340 0.000 0.000 0.279 61 R C 0.736 177.064 176.300 0.048 0.000 0.984 61 R CA 0.315 56.440 56.100 0.042 0.000 0.999 61 R CB 1.689 32.001 30.300 0.019 0.000 1.114 61 R HN 0.664 nan 8.270 nan 0.000 0.493 62 G N -0.107 108.720 108.800 0.044 0.000 3.753 62 G HA2 -0.157 3.804 3.960 0.000 0.000 0.196 62 G HA3 -0.157 3.804 3.960 0.000 0.000 0.196 62 G C 0.631 175.559 174.900 0.046 0.000 1.538 62 G CA 0.105 45.228 45.100 0.037 0.000 1.040 62 G HN 1.051 nan 8.290 nan 0.000 0.427 63 G N 0.576 109.426 108.800 0.083 0.000 2.233 63 G HA2 -0.237 3.723 3.960 0.000 0.000 0.270 63 G HA3 -0.237 3.723 3.960 0.000 0.000 0.270 63 G C 0.506 175.402 174.900 -0.008 0.000 1.011 63 G CA 1.570 46.698 45.100 0.047 0.000 0.762 63 G HN 1.517 nan 8.290 nan 0.000 0.511 64 K N 0.066 120.485 120.400 0.032 0.000 3.322 64 K HA 0.459 4.779 4.320 0.000 0.000 0.291 64 K C 0.640 177.189 176.600 -0.086 0.000 1.131 64 K CA 0.080 56.332 56.287 -0.058 0.000 1.185 64 K CB -0.241 32.303 32.500 0.073 0.000 1.338 64 K HN 0.491 nan 8.250 nan 0.000 0.380 65 I N 0.214 120.706 120.570 -0.130 0.000 2.428 65 I HA 0.136 4.306 4.170 0.000 0.000 0.289 65 I C -0.232 175.731 176.117 -0.257 0.000 1.019 65 I CA -0.649 60.628 61.300 -0.037 0.000 1.351 65 I CB 0.397 38.402 38.000 0.009 0.000 1.412 65 I HN 0.147 nan 8.210 nan 0.000 0.513 66 Y N 5.921 126.318 120.300 0.161 0.000 2.919 66 Y HA 0.479 5.029 4.550 0.000 0.000 0.341 66 Y C -0.057 175.885 175.900 0.069 0.000 1.045 66 Y CA -0.529 57.609 58.100 0.065 0.000 1.218 66 Y CB 0.621 39.111 38.460 0.050 0.000 1.137 66 Y HN 0.414 nan 8.280 nan 0.000 0.577 67 I N 4.654 125.311 120.570 0.144 0.000 2.372 67 I HA 0.102 4.272 4.170 0.000 0.000 0.298 67 I C 0.876 177.006 176.117 0.021 0.000 1.137 67 I CA 0.197 61.568 61.300 0.119 0.000 1.314 67 I CB 0.207 38.271 38.000 0.106 0.000 1.444 67 I HN 0.527 nan 8.210 nan 0.000 0.541 68 R N 7.606 128.080 120.500 -0.043 0.000 2.721 68 R HA 0.260 4.600 4.340 0.000 0.000 0.296 68 R C 0.310 176.565 176.300 -0.076 0.000 1.174 68 R CA -0.043 56.011 56.100 -0.076 0.000 1.129 68 R CB -0.361 29.884 30.300 -0.092 0.000 1.316 68 R HN 0.760 nan 8.270 nan 0.000 0.571 69 I N -3.432 117.102 120.570 -0.060 0.000 3.007 69 I HA 0.363 4.533 4.170 0.000 0.000 0.333 69 I C -0.391 175.767 176.117 0.069 0.000 1.489 69 I CA -1.116 60.160 61.300 -0.040 0.000 0.906 69 I CB 0.202 38.113 38.000 -0.148 0.000 1.702 69 I HN -0.037 nan 8.210 nan 0.000 0.548 70 F N 4.135 124.045 119.950 -0.067 0.000 2.604 70 F HA 0.165 4.692 4.527 0.000 0.000 0.390 70 F C -1.836 173.934 175.800 -0.051 0.000 1.053 70 F CA -1.031 56.936 58.000 -0.056 0.000 1.256 70 F CB 0.451 39.414 39.000 -0.061 0.000 0.996 70 F HN 0.120 nan 8.300 nan 0.000 0.564 71 P HA -0.021 nan 4.420 nan 0.000 0.259 71 P C -1.171 176.372 177.300 0.405 0.000 1.211 71 P CA 0.546 63.709 63.100 0.105 0.000 0.810 71 P CB 0.379 31.995 31.700 -0.140 0.000 0.815 72 D N 3.072 123.655 120.400 0.306 0.000 3.008 72 D HA 0.201 4.842 4.640 0.000 0.000 0.312 72 D C -0.338 176.068 176.300 0.178 0.000 1.361 72 D CA -0.334 53.814 54.000 0.245 0.000 0.858 72 D CB -0.233 40.621 40.800 0.090 0.000 1.098 72 D HN 0.037 nan 8.370 nan 0.000 0.482 73 K N 0.997 121.572 120.400 0.293 0.000 2.579 73 K HA 0.296 4.616 4.320 0.000 0.000 0.257 73 K C -3.150 173.389 176.600 -0.103 0.000 0.950 73 K CA -1.528 54.799 56.287 0.066 0.000 0.862 73 K CB 2.008 34.392 32.500 -0.194 0.000 1.317 73 K HN -0.103 nan 8.250 nan 0.000 0.436 74 P HA 0.233 nan 4.420 nan 0.000 0.296 74 P C -0.692 176.435 177.300 -0.287 0.000 1.306 74 P CA -0.519 62.202 63.100 -0.631 0.000 0.818 74 P CB 1.676 33.074 31.700 -0.502 0.000 0.969 75 V N 2.617 122.400 119.914 -0.218 0.000 3.204 75 V HA 0.731 4.851 4.120 0.000 0.000 0.316 75 V C 0.906 177.085 176.094 0.142 0.000 1.160 75 V CA -0.455 61.916 62.300 0.118 0.000 1.044 75 V CB 1.583 33.670 31.823 0.440 0.000 1.136 75 V HN 0.806 nan 8.190 nan 0.000 0.455 76 T N -1.057 113.603 114.554 0.176 0.000 2.654 76 T HA 0.885 5.235 4.350 0.000 0.000 0.289 76 T C -0.832 173.894 174.700 0.044 0.000 1.062 76 T CA -0.748 61.412 62.100 0.101 0.000 1.041 76 T CB 2.450 71.359 68.868 0.068 0.000 1.417 76 T HN 0.712 nan 8.240 nan 0.000 0.510 77 K N -0.397 120.011 120.400 0.012 0.000 2.499 77 K HA 0.566 4.886 4.320 0.000 0.000 0.284 77 K C -1.980 174.608 176.600 -0.020 0.000 1.039 77 K CA -0.832 55.444 56.287 -0.018 0.000 0.873 77 K CB 1.568 34.042 32.500 -0.042 0.000 1.545 77 K HN 1.041 nan 8.250 nan 0.000 0.402 78 K N 0.250 120.633 120.400 -0.028 0.000 2.267 78 K HA 0.642 4.962 4.320 0.000 0.000 0.246 78 K C -2.341 174.246 176.600 -0.022 0.000 0.954 78 K CA -1.847 54.426 56.287 -0.024 0.000 0.824 78 K CB 1.730 34.214 32.500 -0.027 0.000 1.167 78 K HN 0.158 nan 8.250 nan 0.000 0.431 79 P HA 0.132 nan 4.420 nan 0.000 0.225 79 P C -0.457 176.833 177.300 -0.017 0.000 1.768 79 P CA 0.402 63.494 63.100 -0.014 0.000 0.943 79 P CB 0.161 31.855 31.700 -0.010 0.000 1.936 80 A N -0.030 122.777 122.820 -0.022 0.000 4.029 80 A HA -0.249 4.071 4.320 0.000 0.000 0.268 80 A C 0.785 178.357 177.584 -0.021 0.000 0.943 80 A CA 1.941 53.965 52.037 -0.023 0.000 1.137 80 A CB -1.636 17.352 19.000 -0.019 0.000 1.074 80 A HN 0.481 nan 8.150 nan 0.000 0.854 81 E N -2.894 117.294 120.200 -0.019 0.000 2.185 81 E HA 0.494 4.844 4.350 0.000 0.000 0.249 81 E C 0.132 176.721 176.600 -0.017 0.000 1.408 81 E CA 1.333 57.722 56.400 -0.018 0.000 0.937 81 E CB -0.761 28.930 29.700 -0.016 0.000 1.581 81 E HN 2.308 nan 8.360 nan 0.000 0.498 82 T N -1.283 113.261 114.554 -0.016 0.000 0.546 82 T HA -0.195 4.155 4.350 0.000 0.000 0.774 82 T C 0.436 175.125 174.700 -0.018 0.000 0.992 82 T CA 1.709 63.799 62.100 -0.016 0.000 4.076 82 T CB -1.176 67.683 68.868 -0.015 0.000 2.303 82 T HN 1.282 nan 8.240 nan 0.000 0.398 83 R N -1.103 119.386 120.500 -0.018 0.000 1.964 83 R HA 0.288 4.629 4.340 0.000 0.000 0.068 83 R C 0.926 177.213 176.300 -0.020 0.000 0.690 83 R CA 0.727 56.815 56.100 -0.021 0.000 2.117 83 R CB -0.621 29.668 30.300 -0.019 0.000 1.033 83 R HN 0.782 nan 8.270 nan 0.000 0.513 84 M N 1.259 120.849 119.600 -0.017 0.000 3.520 84 M HA 0.318 4.798 4.480 0.000 0.000 0.188 84 M C -0.269 176.022 176.300 -0.016 0.000 1.400 84 M CA 0.693 55.984 55.300 -0.015 0.000 1.553 84 M CB -0.195 32.398 32.600 -0.012 0.000 1.333 84 M HN 0.360 nan 8.290 nan 0.000 0.452 85 G N 0.629 109.417 108.800 -0.020 0.000 2.600 85 G HA2 0.495 4.455 3.960 0.000 0.000 0.293 85 G HA3 0.495 4.455 3.960 0.000 0.000 0.293 85 G C -1.984 172.897 174.900 -0.032 0.000 1.408 85 G CA -0.965 44.121 45.100 -0.022 0.000 0.782 85 G HN 0.400 nan 8.290 nan 0.000 0.482 86 K N -0.541 119.836 120.400 -0.039 0.000 2.259 86 K HA 0.664 4.984 4.320 0.000 0.000 0.252 86 K C 0.445 176.990 176.600 -0.092 0.000 0.936 86 K CA -0.424 55.828 56.287 -0.059 0.000 0.810 86 K CB 2.086 34.553 32.500 -0.055 0.000 1.143 86 K HN 1.232 nan 8.250 nan 0.000 0.427 87 G N 2.982 111.706 108.800 -0.126 0.000 2.939 87 G HA2 -0.219 3.741 3.960 0.000 0.000 0.321 87 G HA3 -0.219 3.741 3.960 0.000 0.000 0.321 87 G C -0.802 173.944 174.900 -0.256 0.000 0.238 87 G CA 0.447 45.424 45.100 -0.205 0.000 1.216 87 G HN 0.707 nan 8.290 nan 0.000 0.236 88 K N 1.000 121.294 120.400 -0.175 0.000 1.944 88 K HA 0.760 5.080 4.320 0.000 0.000 0.252 88 K C 1.072 177.681 176.600 0.015 0.000 0.834 88 K CA -0.600 55.647 56.287 -0.068 0.000 0.691 88 K CB 0.860 33.356 32.500 -0.006 0.000 1.738 88 K HN 1.299 nan 8.250 nan 0.000 0.540 89 G N 0.359 109.206 108.800 0.078 0.000 2.141 89 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 89 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 89 G C 0.757 175.724 174.900 0.113 0.000 0.982 89 G CA 0.913 46.056 45.100 0.072 0.000 0.662 89 G HN 0.793 nan 8.290 nan 0.000 0.527 90 A N -0.245 122.706 122.820 0.219 0.000 2.714 90 A HA -0.217 4.103 4.320 0.000 0.000 0.243 90 A C 2.207 179.728 177.584 -0.105 0.000 1.409 90 A CA 3.394 55.496 52.037 0.107 0.000 1.062 90 A CB -1.239 17.758 19.000 -0.004 0.000 0.547 90 A HN 1.475 nan 8.150 nan 0.000 0.459 91 V N 1.028 120.879 119.914 -0.104 0.000 3.377 91 V HA -0.026 4.094 4.120 0.000 0.000 0.290 91 V C 1.740 177.815 176.094 -0.031 0.000 1.188 91 V CA 1.726 63.958 62.300 -0.114 0.000 1.265 91 V CB -1.655 30.212 31.823 0.074 0.000 1.011 91 V HN 0.751 nan 8.190 nan 0.000 0.440 92 E N 1.744 121.930 120.200 -0.024 0.000 2.038 92 E HA -0.112 4.238 4.350 0.000 0.000 0.195 92 E C 0.495 177.196 176.600 0.169 0.000 1.000 92 E CA 1.731 58.152 56.400 0.034 0.000 0.803 92 E CB 0.084 29.798 29.700 0.023 0.000 0.750 92 E HN 0.811 nan 8.360 nan 0.000 0.448 93 Y N -4.860 115.355 120.300 -0.141 0.000 2.786 93 Y HA 0.323 4.873 4.550 0.000 0.000 0.365 93 Y C -1.401 174.414 175.900 -0.142 0.000 1.171 93 Y CA -1.814 56.258 58.100 -0.047 0.000 1.214 93 Y CB 0.090 38.580 38.460 0.050 0.000 1.411 93 Y HN -0.115 nan 8.280 nan 0.000 0.485 94 W N 3.708 124.928 121.300 -0.133 0.000 2.516 94 W HA 0.655 5.315 4.660 0.000 0.000 0.343 94 W C -0.365 175.960 176.519 -0.324 0.000 1.094 94 W CA -0.351 56.866 57.345 -0.213 0.000 1.250 94 W CB 1.991 31.384 29.460 -0.113 0.000 1.308 94 W HN 0.713 nan 8.180 nan 0.000 0.588 95 V N -0.588 119.313 119.914 -0.022 0.000 3.181 95 V HA 0.789 4.909 4.120 0.000 0.000 0.307 95 V C -1.263 174.837 176.094 0.009 0.000 1.310 95 V CA -0.833 61.446 62.300 -0.035 0.000 1.067 95 V CB 1.700 33.521 31.823 -0.003 0.000 1.081 95 V HN 0.413 nan 8.190 nan 0.000 0.453 96 S N 0.746 116.449 115.700 0.005 0.000 2.706 96 S HA 0.507 4.977 4.470 0.000 0.000 0.270 96 S C -0.773 173.811 174.600 -0.026 0.000 1.163 96 S CA -0.062 58.133 58.200 -0.009 0.000 1.042 96 S CB 0.947 64.179 63.200 0.053 0.000 1.079 96 S HN 2.218 nan 8.310 nan 0.000 0.474 97 V N 3.906 123.752 119.914 -0.113 0.000 2.584 97 V HA 0.395 4.515 4.120 0.000 0.000 0.303 97 V C 0.345 176.432 176.094 -0.011 0.000 1.035 97 V CA 0.152 62.404 62.300 -0.081 0.000 1.172 97 V CB -0.100 31.621 31.823 -0.170 0.000 0.896 97 V HN 0.501 nan 8.190 nan 0.000 0.486 98 V N 3.932 123.869 119.914 0.038 0.000 3.267 98 V HA 0.883 5.004 4.120 0.000 0.000 0.317 98 V C 0.076 176.184 176.094 0.024 0.000 1.131 98 V CA -0.843 61.464 62.300 0.011 0.000 1.031 98 V CB 2.027 33.851 31.823 0.002 0.000 1.159 98 V HN 1.133 nan 8.190 nan 0.000 0.454 99 K N 0.878 121.282 120.400 0.005 0.000 2.589 99 K HA 0.443 4.763 4.320 0.000 0.000 0.265 99 K C -3.163 173.440 176.600 0.004 0.000 0.935 99 K CA -1.625 54.671 56.287 0.016 0.000 0.850 99 K CB 1.913 34.424 32.500 0.018 0.000 1.372 99 K HN 0.248 nan 8.250 nan 0.000 0.420 100 P HA -0.050 nan 4.420 nan 0.000 0.262 100 P C 0.494 177.807 177.300 0.022 0.000 1.151 100 P CA 2.211 65.319 63.100 0.014 0.000 0.757 100 P CB 0.434 32.150 31.700 0.027 0.000 0.754 101 G N 2.572 111.377 108.800 0.009 0.000 2.729 101 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 101 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 101 G C 0.417 175.250 174.900 -0.112 0.000 1.252 101 G CA 0.103 45.218 45.100 0.027 0.000 0.751 101 G HN 0.759 nan 8.290 nan 0.000 0.527 102 R N 1.551 122.008 120.500 -0.071 0.000 2.584 102 R HA 0.257 4.597 4.340 0.000 0.000 0.315 102 R C 0.365 176.541 176.300 -0.205 0.000 0.863 102 R CA 0.664 56.698 56.100 -0.110 0.000 1.139 102 R CB -0.066 30.189 30.300 -0.075 0.000 0.880 102 R HN 0.499 nan 8.270 nan 0.000 0.413 103 V N 8.125 127.887 119.914 -0.253 0.000 2.470 103 V HA -0.015 4.105 4.120 0.000 0.000 0.276 103 V C 1.434 177.375 176.094 -0.255 0.000 1.040 103 V CA 0.285 62.420 62.300 -0.275 0.000 1.008 103 V CB 0.929 32.605 31.823 -0.244 0.000 0.990 103 V HN 0.945 nan 8.190 nan 0.000 0.477 104 M N 4.730 124.118 119.600 -0.353 0.000 2.240 104 M HA 0.267 4.747 4.480 0.000 0.000 0.257 104 M C -0.048 175.798 176.300 -0.757 0.000 1.107 104 M CA 1.514 56.416 55.300 -0.663 0.000 1.169 104 M CB 0.386 32.413 32.600 -0.955 0.000 1.307 104 M HN 0.488 nan 8.290 nan 0.000 0.447 105 F N 1.279 121.175 119.950 -0.089 0.000 2.572 105 F HA 0.530 5.057 4.527 0.000 0.000 0.342 105 F C -0.632 175.274 175.800 0.176 0.000 1.064 105 F CA -0.873 57.130 58.000 0.005 0.000 1.008 105 F CB 1.277 40.212 39.000 -0.110 0.000 1.303 105 F HN 0.115 nan 8.300 nan 0.000 0.492 106 E N -0.233 120.326 120.200 0.598 0.000 3.337 106 E HA 0.444 4.794 4.350 0.000 0.000 0.344 106 E C -2.027 174.926 176.600 0.589 0.000 1.073 106 E CA -0.827 55.924 56.400 0.585 0.000 0.873 106 E CB -0.167 29.757 29.700 0.374 0.000 1.231 106 E HN 0.512 nan 8.360 nan 0.000 0.474 107 V N -0.730 119.503 119.914 0.531 0.000 2.914 107 V HA 1.058 5.178 4.120 0.000 0.000 0.314 107 V C 0.056 176.391 176.094 0.401 0.000 1.084 107 V CA -0.486 62.106 62.300 0.488 0.000 0.963 107 V CB 1.613 33.738 31.823 0.503 0.000 1.025 107 V HN 1.140 nan 8.190 nan 0.000 0.432 108 A N 1.122 124.155 122.820 0.356 0.000 2.346 108 A HA 0.951 5.271 4.320 0.000 0.000 0.313 108 A C 1.113 178.760 177.584 0.105 0.000 1.140 108 A CA -0.020 52.163 52.037 0.243 0.000 0.826 108 A CB 1.029 20.221 19.000 0.320 0.000 1.332 108 A HN 2.677 nan 8.150 nan 0.000 0.457 109 G N -1.310 107.522 108.800 0.053 0.000 2.498 109 G HA2 -0.155 3.805 3.960 0.000 0.000 0.229 109 G HA3 -0.155 3.805 3.960 0.000 0.000 0.229 109 G C 0.745 175.581 174.900 -0.106 0.000 1.156 109 G CA 0.935 46.019 45.100 -0.027 0.000 0.680 109 G HN 2.245 nan 8.290 nan 0.000 0.512 110 V N 0.650 120.445 119.914 -0.197 0.000 2.953 110 V HA 0.782 4.902 4.120 0.000 0.000 0.304 110 V C 0.791 176.851 176.094 -0.057 0.000 1.073 110 V CA 0.289 62.407 62.300 -0.303 0.000 1.064 110 V CB 1.100 32.475 31.823 -0.748 0.000 1.047 110 V HN 1.211 nan 8.190 nan 0.000 0.478 111 T N -1.118 113.399 114.554 -0.062 0.000 2.927 111 T HA 0.416 4.766 4.350 0.000 0.000 0.281 111 T C 0.748 175.433 174.700 -0.026 0.000 0.998 111 T CA 0.361 62.483 62.100 0.038 0.000 1.019 111 T CB 1.685 70.557 68.868 0.007 0.000 1.061 111 T HN 1.018 nan 8.240 nan 0.000 0.518 112 E N 1.232 121.436 120.200 0.006 0.000 2.358 112 E HA -0.356 3.994 4.350 0.000 0.000 0.250 112 E C 1.724 178.156 176.600 -0.280 0.000 0.987 112 E CA 2.652 58.919 56.400 -0.223 0.000 1.029 112 E CB -0.810 28.875 29.700 -0.024 0.000 0.979 112 E HN 0.930 nan 8.360 nan 0.000 0.533 113 E N -0.537 119.592 120.200 -0.119 0.000 2.150 113 E HA -0.124 4.226 4.350 0.000 0.000 0.193 113 E C 1.833 178.427 176.600 -0.010 0.000 0.985 113 E CA 1.203 57.561 56.400 -0.070 0.000 0.814 113 E CB -0.304 29.385 29.700 -0.018 0.000 0.752 113 E HN 0.309 nan 8.360 nan 0.000 0.466 114 Q N -0.765 119.030 119.800 -0.009 0.000 2.576 114 Q HA -0.061 4.279 4.340 0.000 0.000 0.218 114 Q C 0.634 176.754 176.000 0.200 0.000 0.983 114 Q CA 1.094 56.929 55.803 0.052 0.000 0.920 114 Q CB 0.274 28.982 28.738 -0.050 0.000 0.973 114 Q HN 0.430 nan 8.270 nan 0.000 0.528 115 A N -1.464 121.412 122.820 0.093 0.000 2.189 115 A HA 0.046 4.366 4.320 0.000 0.000 0.177 115 A C 1.578 179.047 177.584 -0.193 0.000 1.745 115 A CA -0.085 52.036 52.037 0.139 0.000 1.284 115 A CB 0.078 19.099 19.000 0.036 0.000 1.508 115 A HN -0.011 nan 8.150 nan 0.000 0.440 116 K N 0.722 120.956 120.400 -0.276 0.000 2.366 116 K HA -0.195 4.125 4.320 0.000 0.000 0.202 116 K C 1.449 178.003 176.600 -0.078 0.000 1.045 116 K CA 1.929 58.065 56.287 -0.252 0.000 0.934 116 K CB 0.117 32.508 32.500 -0.182 0.000 0.746 116 K HN 0.542 nan 8.250 nan 0.000 0.470 117 E N -0.540 119.638 120.200 -0.037 0.000 2.162 117 E HA 0.153 4.503 4.350 0.000 0.000 0.193 117 E C 1.374 177.876 176.600 -0.164 0.000 0.953 117 E CA 0.981 57.355 56.400 -0.043 0.000 0.849 117 E CB -0.210 29.499 29.700 0.015 0.000 0.810 117 E HN 0.143 nan 8.360 nan 0.000 0.470 118 A N -0.272 122.418 122.820 -0.216 0.000 2.272 118 A HA -0.065 4.255 4.320 0.000 0.000 0.213 118 A C 1.722 179.277 177.584 -0.048 0.000 1.183 118 A CA 0.786 52.609 52.037 -0.357 0.000 0.719 118 A CB -0.855 17.945 19.000 -0.332 0.000 0.771 118 A HN 0.407 nan 8.150 nan 0.000 0.484 119 F N -1.813 118.023 119.950 -0.190 0.000 2.387 119 F HA 0.066 4.593 4.527 0.000 0.000 0.278 119 F C 2.476 178.183 175.800 -0.155 0.000 1.010 119 F CA -0.005 57.904 58.000 -0.151 0.000 1.236 119 F CB -0.124 38.836 39.000 -0.068 0.000 1.137 119 F HN 0.090 nan 8.300 nan 0.000 0.604 120 R N 0.928 121.486 120.500 0.097 0.000 2.273 120 R HA -0.299 4.041 4.340 0.000 0.000 0.229 120 R C 2.021 178.324 176.300 0.004 0.000 1.104 120 R CA 2.390 58.496 56.100 0.012 0.000 0.870 120 R CB -1.161 29.169 30.300 0.050 0.000 0.894 120 R HN 0.268 nan 8.270 nan 0.000 0.421 121 L N -0.396 120.843 121.223 0.027 0.000 1.957 121 L HA -0.306 4.034 4.340 0.000 0.000 0.228 121 L C 2.586 179.420 176.870 -0.060 0.000 1.086 121 L CA 1.758 56.607 54.840 0.014 0.000 0.796 121 L CB -0.723 41.259 42.059 -0.129 0.000 0.900 121 L HN 0.468 nan 8.230 nan 0.000 0.439 122 A N -0.304 122.413 122.820 -0.173 0.000 2.204 122 A HA -0.193 4.127 4.320 0.000 0.000 0.220 122 A C 2.186 179.611 177.584 -0.265 0.000 1.165 122 A CA 1.920 53.780 52.037 -0.295 0.000 0.671 122 A CB -1.123 17.587 19.000 -0.483 0.000 0.792 122 A HN 0.633 nan 8.150 nan 0.000 0.473 123 G N -2.316 106.378 108.800 -0.175 0.000 2.510 123 G HA2 -0.008 3.952 3.960 0.000 0.000 0.212 123 G HA3 -0.008 3.952 3.960 0.000 0.000 0.212 123 G C 1.171 176.001 174.900 -0.117 0.000 1.151 123 G CA 0.623 45.630 45.100 -0.156 0.000 0.817 123 G HN 0.707 nan 8.290 nan 0.000 0.534 124 H N 0.180 119.209 119.070 -0.068 0.000 2.568 124 H HA 0.092 4.648 4.556 0.000 0.000 0.281 124 H C 1.284 176.586 175.328 -0.043 0.000 1.028 124 H CA 0.710 56.729 56.048 -0.048 0.000 1.199 124 H CB 0.473 30.205 29.762 -0.051 0.000 1.352 124 H HN 0.092 nan 8.280 nan 0.000 0.605 125 K N 0.395 120.819 120.400 0.040 0.000 2.478 125 K HA 0.224 4.544 4.320 0.000 0.000 0.205 125 K C -0.582 176.032 176.600 0.023 0.000 1.033 125 K CA 0.037 56.336 56.287 0.021 0.000 1.091 125 K CB 0.997 33.491 32.500 -0.009 0.000 0.844 125 K HN 0.221 nan 8.250 nan 0.000 0.507 126 L N 1.814 123.049 121.223 0.019 0.000 2.282 126 L HA 0.276 4.616 4.340 0.000 0.000 0.288 126 L C -1.479 175.406 176.870 0.025 0.000 1.033 126 L CA -1.999 52.862 54.840 0.035 0.000 0.807 126 L CB 1.576 43.659 42.059 0.040 0.000 1.209 126 L HN -0.212 nan 8.230 nan 0.000 0.423 127 P HA -0.170 nan 4.420 nan 0.000 0.223 127 P C 0.123 177.428 177.300 0.008 0.000 1.140 127 P CA 1.209 64.321 63.100 0.020 0.000 0.783 127 P CB 0.015 31.732 31.700 0.029 0.000 0.759 128 I N -4.940 115.635 120.570 0.009 0.000 3.971 128 I HA 0.428 4.598 4.170 0.000 0.000 0.253 128 I C -0.569 175.540 176.117 -0.013 0.000 1.103 128 I CA -1.204 60.095 61.300 -0.001 0.000 1.343 128 I CB 0.296 38.298 38.000 0.003 0.000 1.364 128 I HN -0.326 nan 8.210 nan 0.000 0.444 129 Q N 0.076 119.865 119.800 -0.017 0.000 2.378 129 Q HA 0.687 5.027 4.340 0.000 0.000 0.276 129 Q C -0.673 175.309 176.000 -0.030 0.000 1.083 129 Q CA -0.635 55.150 55.803 -0.030 0.000 0.856 129 Q CB 2.396 31.122 28.738 -0.022 0.000 1.383 129 Q HN 0.876 nan 8.270 nan 0.000 0.458 130 T N -2.506 112.024 114.554 -0.040 0.000 2.647 130 T HA 0.690 5.040 4.350 0.000 0.000 0.295 130 T C -1.561 173.124 174.700 -0.025 0.000 1.126 130 T CA -0.945 61.130 62.100 -0.041 0.000 1.040 130 T CB 1.658 70.486 68.868 -0.066 0.000 1.472 130 T HN 0.688 nan 8.240 nan 0.000 0.500 131 K N -0.361 120.027 120.400 -0.020 0.000 2.509 131 K HA 0.766 5.086 4.320 0.000 0.000 0.266 131 K C -1.310 175.329 176.600 0.064 0.000 0.987 131 K CA -1.135 55.168 56.287 0.027 0.000 0.868 131 K CB 2.513 35.038 32.500 0.041 0.000 1.421 131 K HN 0.783 nan 8.250 nan 0.000 0.444 132 M N 2.031 121.723 119.600 0.153 0.000 2.602 132 M HA 0.536 5.016 4.480 0.000 0.000 0.312 132 M C -1.239 175.213 176.300 0.253 0.000 1.181 132 M CA -0.654 54.830 55.300 0.307 0.000 0.910 132 M CB 2.178 35.011 32.600 0.387 0.000 1.723 132 M HN 0.740 nan 8.290 nan 0.000 0.459 133 V N -0.273 119.830 119.914 0.315 0.000 3.096 133 V HA 0.713 4.833 4.120 0.000 0.000 0.310 133 V C -1.150 175.123 176.094 0.298 0.000 1.438 133 V CA -0.876 61.580 62.300 0.260 0.000 1.042 133 V CB 1.640 33.597 31.823 0.224 0.000 1.069 133 V HN 0.916 nan 8.190 nan 0.000 0.470 134 K N 0.182 120.705 120.400 0.204 0.000 2.750 134 K HA 0.659 4.979 4.320 0.000 0.000 0.272 134 K C 0.370 177.003 176.600 0.055 0.000 0.975 134 K CA -0.677 55.675 56.287 0.108 0.000 1.410 134 K CB 0.645 33.196 32.500 0.085 0.000 3.286 134 K HN 0.678 nan 8.250 nan 0.000 1.039 135 R N 0.163 120.675 120.500 0.020 0.000 2.647 135 R HA 0.118 4.458 4.340 0.000 0.000 0.124 135 R C -0.374 175.913 176.300 -0.021 0.000 1.294 135 R CA -0.393 55.702 56.100 -0.009 0.000 1.060 135 R CB -0.061 30.250 30.300 0.019 0.000 1.282 135 R HN 0.603 nan 8.270 nan 0.000 0.430 136 E N -0.320 119.897 120.200 0.028 0.000 3.070 136 E HA -0.131 4.219 4.350 0.000 0.000 0.285 136 E C -1.755 174.721 176.600 -0.207 0.000 0.972 136 E CA 0.413 56.924 56.400 0.186 0.000 0.915 136 E CB -1.246 28.537 29.700 0.139 0.000 1.466 136 E HN 0.191 nan 8.360 nan 0.000 0.432 137 V N 1.402 120.785 119.914 -0.886 0.000 2.384 137 V HA 0.483 4.603 4.120 0.000 0.000 0.287 137 V C 0.093 175.380 176.094 -1.345 0.000 1.020 137 V CA -0.163 61.692 62.300 -0.741 0.000 0.850 137 V CB 1.039 32.665 31.823 -0.328 0.000 0.987 137 V HN 0.253 nan 8.190 nan 0.000 0.436 138 Y N 0.360 120.644 120.300 -0.026 0.000 2.890 138 Y HA 0.186 4.736 4.550 0.000 0.000 0.266 138 Y C 1.378 177.261 175.900 -0.029 0.000 1.090 138 Y CA -0.877 57.205 58.100 -0.029 0.000 1.258 138 Y CB -0.147 38.293 38.460 -0.034 0.000 1.346 138 Y HN 0.528 nan 8.280 nan 0.000 0.578 139 D N 1.703 122.115 120.400 0.021 0.000 2.723 139 D HA -0.228 4.412 4.640 0.000 0.000 0.208 139 D C 0.673 176.989 176.300 0.027 0.000 1.050 139 D CA 1.987 55.996 54.000 0.015 0.000 0.893 139 D CB 0.081 40.873 40.800 -0.013 0.000 1.062 139 D HN 0.475 nan 8.370 nan 0.000 0.478 140 E N -0.383 119.827 120.200 0.017 0.000 2.254 140 E HA 0.669 5.020 4.350 0.000 0.000 0.258 140 E C -0.455 176.154 176.600 0.015 0.000 1.033 140 E CA -0.746 55.663 56.400 0.014 0.000 0.893 140 E CB 2.125 31.829 29.700 0.007 0.000 1.204 140 E HN 0.242 nan 8.360 nan 0.000 0.425 141 A N 0.000 122.823 122.820 0.005 0.000 2.254 141 A HA 0.000 4.320 4.320 0.000 0.000 0.244 141 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 141 A CB 0.000 19.007 19.000 0.012 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486