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 1grw_1_C DATA FIRST_RESID 3 DATA SEQUENCE SVPPGDIQTQ PGTKIVFNAP YDDKHTYHIK VINSSARRIG YGIKTTNMKR DATA SEQUENCE LGVDPPCGVL DPKEAVLLAV SCDAFAFGQE DTNNDRITVE WTNTPDGAAK DATA SEQUENCE QFRREWFQGD GMVRRKNLPI EYNP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.588 174.600 -0.019 0.000 1.055 3 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 3 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 4 V N -0.131 119.770 119.914 -0.022 0.000 2.769 4 V HA 0.850 4.979 4.120 0.014 0.000 0.312 4 V C -2.731 173.349 176.094 -0.023 0.000 1.061 4 V CA -2.494 59.795 62.300 -0.018 0.000 0.931 4 V CB 0.744 32.561 31.823 -0.009 0.000 1.010 4 V HN 0.686 nan 8.190 nan 0.000 0.433 5 P HA 0.302 nan 4.420 nan 0.000 0.269 5 P C -2.684 174.604 177.300 -0.021 0.000 1.217 5 P CA -0.693 62.382 63.100 -0.042 0.000 0.783 5 P CB -0.416 31.260 31.700 -0.040 0.000 0.898 6 P HA 0.174 nan 4.420 nan 0.000 0.275 6 P C 0.372 177.743 177.300 0.119 0.000 1.228 6 P CA -0.005 63.119 63.100 0.040 0.000 0.786 6 P CB 0.519 32.172 31.700 -0.078 0.000 0.927 7 G N 0.962 109.889 108.800 0.211 0.000 2.588 7 G HA2 0.162 4.131 3.960 0.014 0.000 0.278 7 G HA3 0.162 4.131 3.960 0.014 0.000 0.278 7 G C -0.513 174.607 174.900 0.367 0.000 1.307 7 G CA -0.173 45.051 45.100 0.206 0.000 1.016 7 G HN 0.413 nan 8.290 nan 0.000 0.503 8 D N -1.014 119.536 120.400 0.249 0.000 2.340 8 D HA 0.441 5.090 4.640 0.014 0.000 0.251 8 D C 0.552 176.893 176.300 0.067 0.000 1.080 8 D CA -0.363 53.808 54.000 0.286 0.000 0.971 8 D CB 1.368 42.275 40.800 0.178 0.000 1.137 8 D HN 0.370 nan 8.370 nan 0.000 0.475 9 I N -1.859 118.627 120.570 -0.139 0.000 3.023 9 I HA 0.538 4.717 4.170 0.014 0.000 0.312 9 I C -0.742 175.254 176.117 -0.201 0.000 1.056 9 I CA -0.916 60.176 61.300 -0.346 0.000 1.033 9 I CB 1.735 39.246 38.000 -0.814 0.000 1.233 9 I HN 0.119 nan 8.210 nan 0.000 0.462 10 Q N 1.725 121.417 119.800 -0.180 0.000 2.342 10 Q HA 0.542 4.890 4.340 0.014 0.000 0.267 10 Q C -0.816 175.105 176.000 -0.132 0.000 1.038 10 Q CA -0.767 54.968 55.803 -0.114 0.000 0.832 10 Q CB 2.459 31.153 28.738 -0.073 0.000 1.323 10 Q HN 0.837 nan 8.270 nan 0.000 0.448 11 T N -0.802 113.693 114.554 -0.098 0.000 2.932 11 T HA 0.598 4.956 4.350 0.014 0.000 0.289 11 T C -0.543 174.128 174.700 -0.048 0.000 1.039 11 T CA -0.923 61.125 62.100 -0.086 0.000 1.024 11 T CB 1.500 70.321 68.868 -0.078 0.000 1.090 11 T HN 0.489 nan 8.240 nan 0.000 0.496 12 Q N 1.727 121.506 119.800 -0.035 0.000 2.290 12 Q HA 0.407 4.755 4.340 0.014 0.000 0.269 12 Q C -2.711 173.294 176.000 0.009 0.000 1.016 12 Q CA -2.122 53.675 55.803 -0.010 0.000 0.754 12 Q CB 2.509 31.244 28.738 -0.006 0.000 1.247 12 Q HN 0.517 nan 8.270 nan 0.000 0.451 13 P HA 0.008 nan 4.420 nan 0.000 0.272 13 P C 0.411 177.703 177.300 -0.012 0.000 1.230 13 P CA 0.043 63.145 63.100 0.003 0.000 0.788 13 P CB 0.765 32.466 31.700 0.002 0.000 0.949 14 G N 0.034 108.826 108.800 -0.013 0.000 2.777 14 G HA2 -0.034 3.935 3.960 0.014 0.000 0.211 14 G HA3 -0.034 3.935 3.960 0.014 0.000 0.211 14 G C 0.882 175.774 174.900 -0.013 0.000 1.149 14 G CA 0.566 45.657 45.100 -0.015 0.000 0.785 14 G HN 0.498 nan 8.290 nan 0.000 0.536 15 T N -1.016 113.529 114.554 -0.016 0.000 2.980 15 T HA 0.244 4.603 4.350 0.014 0.000 0.252 15 T C 0.287 174.969 174.700 -0.031 0.000 0.962 15 T CA 0.459 62.548 62.100 -0.017 0.000 0.932 15 T CB 0.703 69.563 68.868 -0.014 0.000 1.188 15 T HN 0.593 nan 8.240 nan 0.000 0.500 16 K N 0.168 120.541 120.400 -0.045 0.000 2.809 16 K HA 0.569 4.897 4.320 0.014 0.000 0.293 16 K C -2.097 174.444 176.600 -0.099 0.000 1.061 16 K CA -0.992 55.247 56.287 -0.081 0.000 0.837 16 K CB 0.930 33.381 32.500 -0.082 0.000 1.524 16 K HN 0.082 nan 8.250 nan 0.000 0.370 17 I N 1.529 121.992 120.570 -0.178 0.000 2.569 17 I HA 0.427 4.606 4.170 0.014 0.000 0.290 17 I C -1.592 174.311 176.117 -0.357 0.000 1.088 17 I CA -1.106 60.074 61.300 -0.199 0.000 1.047 17 I CB 2.120 40.031 38.000 -0.149 0.000 1.237 17 I HN 0.498 nan 8.210 nan 0.000 0.421 18 V N 7.459 127.243 119.914 -0.217 0.000 2.398 18 V HA 0.414 4.543 4.120 0.014 0.000 0.286 18 V C -0.598 175.417 176.094 -0.131 0.000 1.026 18 V CA -0.447 61.717 62.300 -0.227 0.000 0.868 18 V CB 1.271 33.055 31.823 -0.065 0.000 0.982 18 V HN 0.398 nan 8.190 nan 0.000 0.443 19 F N 3.566 123.269 119.950 -0.413 0.000 2.405 19 F HA 0.462 4.996 4.527 0.013 0.000 0.355 19 F C 0.737 176.624 175.800 0.144 0.000 1.121 19 F CA -1.559 56.264 58.000 -0.294 0.000 1.112 19 F CB 0.666 39.483 39.000 -0.304 0.000 1.126 19 F HN 0.453 nan 8.300 nan 0.000 0.481 20 N N 2.067 120.991 118.700 0.373 0.000 2.499 20 N HA 0.438 5.186 4.740 0.014 0.000 0.281 20 N C 0.034 175.467 175.510 -0.128 0.000 1.098 20 N CA -0.288 52.849 53.050 0.145 0.000 0.979 20 N CB 1.926 40.450 38.487 0.062 0.000 1.121 20 N HN 0.634 nan 8.380 nan 0.000 0.466 21 A N 2.947 125.496 122.820 -0.452 0.000 2.386 21 A HA 0.390 4.718 4.320 0.014 0.000 0.246 21 A C -1.859 175.412 177.584 -0.522 0.000 1.089 21 A CA -0.721 50.689 52.037 -1.046 0.000 0.790 21 A CB -0.562 17.923 19.000 -0.858 0.000 1.042 21 A HN 0.466 nan 8.150 nan 0.000 0.497 22 P HA 0.308 nan 4.420 nan 0.000 0.274 22 P C -1.020 175.979 177.300 -0.501 0.000 1.246 22 P CA 0.183 62.983 63.100 -0.499 0.000 0.795 22 P CB 0.130 31.709 31.700 -0.201 0.000 1.006 23 Y N -0.748 119.540 120.300 -0.019 0.000 2.736 23 Y HA 0.194 4.752 4.550 0.013 0.000 0.293 23 Y C 0.211 176.094 175.900 -0.029 0.000 1.062 23 Y CA -0.244 57.855 58.100 -0.002 0.000 1.247 23 Y CB -0.607 37.552 38.460 -0.502 0.000 1.200 23 Y HN 0.274 nan 8.280 nan 0.000 0.552 24 D N -1.402 119.080 120.400 0.138 0.000 2.340 24 D HA 0.082 4.731 4.640 0.014 0.000 0.217 24 D C -0.066 176.254 176.300 0.033 0.000 1.081 24 D CA 0.378 54.415 54.000 0.063 0.000 0.842 24 D CB 0.586 41.404 40.800 0.030 0.000 0.934 24 D HN 0.106 nan 8.370 nan 0.000 0.511 25 D N 0.122 120.510 120.400 -0.020 0.000 2.592 25 D HA 0.158 4.807 4.640 0.014 0.000 0.263 25 D C -0.637 175.345 176.300 -0.531 0.000 1.132 25 D CA -0.728 53.122 54.000 -0.249 0.000 0.996 25 D CB 1.472 42.122 40.800 -0.251 0.000 1.442 25 D HN -0.179 nan 8.370 nan 0.000 0.486 26 K N 0.940 121.082 120.400 -0.430 0.000 2.258 26 K HA 0.195 4.523 4.320 0.014 0.000 0.284 26 K C -0.917 175.381 176.600 -0.505 0.000 1.051 26 K CA -0.264 55.829 56.287 -0.322 0.000 0.923 26 K CB 0.393 32.817 32.500 -0.128 0.000 1.046 26 K HN 0.355 nan 8.250 nan 0.000 0.474 27 H N 2.266 121.347 119.070 0.019 0.000 2.495 27 H HA 0.242 4.806 4.556 0.013 0.000 0.348 27 H C -0.690 174.538 175.328 -0.167 0.000 1.113 27 H CA -0.633 55.356 56.048 -0.097 0.000 1.195 27 H CB 2.110 31.828 29.762 -0.075 0.000 1.521 27 H HN 0.514 nan 8.280 nan 0.000 0.509 28 T N 4.113 118.578 114.554 -0.149 0.000 2.772 28 T HA 0.340 4.698 4.350 0.014 0.000 0.288 28 T C -0.357 174.130 174.700 -0.355 0.000 0.994 28 T CA -0.477 61.510 62.100 -0.188 0.000 0.951 28 T CB 0.138 68.933 68.868 -0.123 0.000 0.933 28 T HN 0.296 nan 8.240 nan 0.000 0.447 29 Y N 1.298 121.447 120.300 -0.252 0.000 2.568 29 Y HA 0.560 5.117 4.550 0.013 0.000 0.327 29 Y C 0.556 176.253 175.900 -0.338 0.000 1.163 29 Y CA -0.846 57.164 58.100 -0.150 0.000 1.219 29 Y CB 1.267 39.703 38.460 -0.040 0.000 1.308 29 Y HN 0.639 nan 8.280 nan 0.000 0.503 30 H N 0.615 119.804 119.070 0.198 0.000 2.637 30 H HA 0.609 5.173 4.556 0.014 0.000 0.363 30 H C -1.160 174.229 175.328 0.101 0.000 1.131 30 H CA -0.577 55.537 56.048 0.111 0.000 1.183 30 H CB 1.569 31.364 29.762 0.055 0.000 1.637 30 H HN 0.403 nan 8.280 nan 0.000 0.531 31 I N 2.202 122.858 120.570 0.143 0.000 2.466 31 I HA 0.246 4.425 4.170 0.014 0.000 0.289 31 I C -0.536 175.601 176.117 0.034 0.000 1.026 31 I CA -0.759 60.586 61.300 0.074 0.000 1.078 31 I CB 1.814 39.833 38.000 0.032 0.000 1.249 31 I HN 0.344 nan 8.210 nan 0.000 0.429 32 K N 5.818 126.224 120.400 0.010 0.000 2.234 32 K HA 0.553 4.881 4.320 0.014 0.000 0.277 32 K C -1.280 175.270 176.600 -0.083 0.000 1.038 32 K CA -0.425 55.846 56.287 -0.027 0.000 0.888 32 K CB 1.263 33.752 32.500 -0.017 0.000 1.091 32 K HN 0.382 nan 8.250 nan 0.000 0.467 33 V N 6.852 126.684 119.914 -0.137 0.000 2.370 33 V HA 0.380 4.509 4.120 0.014 0.000 0.283 33 V C -0.198 175.777 176.094 -0.199 0.000 1.023 33 V CA -0.714 61.456 62.300 -0.218 0.000 0.857 33 V CB 1.119 32.730 31.823 -0.354 0.000 0.985 33 V HN 0.691 nan 8.190 nan 0.000 0.443 34 I N 4.222 124.681 120.570 -0.184 0.000 2.378 34 I HA 0.375 4.554 4.170 0.014 0.000 0.291 34 I C 0.097 176.111 176.117 -0.172 0.000 0.992 34 I CA -0.550 60.666 61.300 -0.140 0.000 1.154 34 I CB 1.726 39.669 38.000 -0.095 0.000 1.315 34 I HN 0.486 nan 8.210 nan 0.000 0.448 35 N N 3.985 122.607 118.700 -0.130 0.000 2.555 35 N HA 0.099 4.848 4.740 0.014 0.000 0.244 35 N C 0.490 175.961 175.510 -0.066 0.000 1.114 35 N CA 0.044 53.023 53.050 -0.118 0.000 0.963 35 N CB 0.645 39.101 38.487 -0.052 0.000 1.276 35 N HN 0.524 nan 8.380 nan 0.000 0.510 36 S N 0.357 116.016 115.700 -0.068 0.000 2.527 36 S HA -0.047 4.431 4.470 0.014 0.000 0.222 36 S C 1.045 175.644 174.600 -0.002 0.000 0.985 36 S CA -0.133 58.049 58.200 -0.030 0.000 0.921 36 S CB -0.296 62.888 63.200 -0.028 0.000 0.772 36 S HN 0.711 nan 8.310 nan 0.000 0.529 37 S N 1.637 117.344 115.700 0.012 0.000 2.606 37 S HA 0.540 5.019 4.470 0.014 0.000 0.257 37 S C 1.012 175.632 174.600 0.032 0.000 1.327 37 S CA -0.213 58.013 58.200 0.043 0.000 0.984 37 S CB 0.801 64.053 63.200 0.086 0.000 0.941 37 S HN 0.279 nan 8.310 nan 0.000 0.576 38 A N 0.452 123.293 122.820 0.035 0.000 2.275 38 A HA 0.335 4.664 4.320 0.014 0.000 0.212 38 A C 0.858 178.457 177.584 0.025 0.000 1.201 38 A CA -0.348 51.704 52.037 0.025 0.000 0.843 38 A CB -0.216 18.796 19.000 0.020 0.000 0.873 38 A HN 0.757 nan 8.150 nan 0.000 0.492 39 R N -0.672 119.849 120.500 0.036 0.000 2.854 39 R HA 0.466 4.815 4.340 0.014 0.000 0.271 39 R C -0.240 176.086 176.300 0.044 0.000 0.994 39 R CA -0.967 55.151 56.100 0.030 0.000 0.945 39 R CB 1.500 31.814 30.300 0.023 0.000 1.194 39 R HN 0.288 nan 8.270 nan 0.000 0.476 40 R N 2.952 123.469 120.500 0.028 0.000 2.449 40 R HA 0.143 4.491 4.340 0.014 0.000 0.296 40 R C -0.223 176.108 176.300 0.052 0.000 1.047 40 R CA 0.138 56.261 56.100 0.039 0.000 1.018 40 R CB 0.075 30.378 30.300 0.006 0.000 0.962 40 R HN 0.600 nan 8.270 nan 0.000 0.428 41 I N 0.501 121.152 120.570 0.135 0.000 2.846 41 I HA 0.727 4.906 4.170 0.014 0.000 0.307 41 I C -0.127 176.196 176.117 0.342 0.000 1.053 41 I CA -1.240 60.201 61.300 0.234 0.000 1.050 41 I CB 2.378 40.590 38.000 0.353 0.000 1.239 41 I HN 0.600 nan 8.210 nan 0.000 0.439 42 G N 2.689 111.777 108.800 0.480 0.000 2.452 42 G HA2 0.648 4.617 3.960 0.014 0.000 0.324 42 G HA3 0.648 4.617 3.960 0.014 0.000 0.324 42 G C -1.543 173.876 174.900 0.865 0.000 1.214 42 G CA -0.572 44.968 45.100 0.733 0.000 0.947 42 G HN 0.809 nan 8.290 nan 0.000 0.478 43 Y N -0.278 120.412 120.300 0.649 0.000 2.545 43 Y HA 0.846 5.401 4.550 0.008 0.000 0.348 43 Y C 0.072 176.049 175.900 0.128 0.000 1.002 43 Y CA -1.736 56.679 58.100 0.525 0.000 1.039 43 Y CB 1.762 40.400 38.460 0.298 0.000 1.271 43 Y HN 0.751 nan 8.280 nan 0.000 0.467 44 G N 2.712 111.800 108.800 0.480 0.000 2.524 44 G HA2 0.692 4.660 3.960 0.014 0.000 0.310 44 G HA3 0.692 4.660 3.960 0.014 0.000 0.310 44 G C -1.790 173.296 174.900 0.309 0.000 1.279 44 G CA -1.043 44.154 45.100 0.162 0.000 0.974 44 G HN 0.589 nan 8.290 nan 0.000 0.484 45 I N 0.587 121.263 120.570 0.175 0.000 2.509 45 I HA 0.516 4.695 4.170 0.014 0.000 0.293 45 I C -0.304 175.876 176.117 0.105 0.000 1.020 45 I CA -0.847 60.548 61.300 0.158 0.000 1.088 45 I CB 1.896 39.974 38.000 0.130 0.000 1.267 45 I HN 0.439 nan 8.210 nan 0.000 0.430 46 K N 3.073 123.533 120.400 0.100 0.000 2.443 46 K HA 0.763 5.091 4.320 0.014 0.000 0.251 46 K C -0.431 176.202 176.600 0.055 0.000 0.972 46 K CA -0.771 55.559 56.287 0.072 0.000 0.833 46 K CB 2.925 35.471 32.500 0.076 0.000 1.317 46 K HN 0.770 nan 8.250 nan 0.000 0.441 47 T N -3.097 111.482 114.554 0.041 0.000 2.887 47 T HA 0.252 4.610 4.350 0.014 0.000 0.292 47 T C 0.786 175.498 174.700 0.020 0.000 1.087 47 T CA -0.698 61.420 62.100 0.030 0.000 1.009 47 T CB 1.429 70.318 68.868 0.035 0.000 1.203 47 T HN 0.628 nan 8.240 nan 0.000 0.518 48 T N -1.299 113.260 114.554 0.008 0.000 3.129 48 T HA 0.242 4.601 4.350 0.014 0.000 0.251 48 T C 0.494 175.188 174.700 -0.010 0.000 1.117 48 T CA -0.194 61.905 62.100 -0.002 0.000 1.034 48 T CB -0.376 68.485 68.868 -0.011 0.000 0.968 48 T HN 0.618 nan 8.240 nan 0.000 0.526 49 N N 0.619 119.317 118.700 -0.005 0.000 2.675 49 N HA 0.339 5.087 4.740 0.014 0.000 0.254 49 N C 0.480 175.989 175.510 -0.002 0.000 1.224 49 N CA -0.183 52.856 53.050 -0.017 0.000 0.777 49 N CB 1.088 39.551 38.487 -0.040 0.000 1.256 49 N HN 0.214 nan 8.380 nan 0.000 0.531 50 M N 0.749 120.350 119.600 0.002 0.000 2.374 50 M HA -0.059 4.429 4.480 0.014 0.000 0.264 50 M C 1.676 177.981 176.300 0.007 0.000 1.067 50 M CA 1.093 56.398 55.300 0.009 0.000 1.103 50 M CB 0.118 32.724 32.600 0.009 0.000 1.402 50 M HN 0.223 nan 8.290 nan 0.000 0.444 51 K N 0.328 120.728 120.400 -0.000 0.000 2.001 51 K HA -0.112 4.217 4.320 0.014 0.000 0.208 51 K C 2.173 178.778 176.600 0.008 0.000 1.048 51 K CA 1.176 57.464 56.287 0.002 0.000 0.932 51 K CB -0.292 32.205 32.500 -0.004 0.000 0.715 51 K HN 0.353 nan 8.250 nan 0.000 0.437 52 R N 0.819 121.314 120.500 -0.007 0.000 2.112 52 R HA 0.078 4.427 4.340 0.014 0.000 0.216 52 R C 0.576 176.896 176.300 0.035 0.000 1.080 52 R CA 0.276 56.373 56.100 -0.004 0.000 0.996 52 R CB 0.210 30.449 30.300 -0.103 0.000 0.902 52 R HN 0.009 nan 8.270 nan 0.000 0.449 53 L N 0.060 121.307 121.223 0.040 0.000 2.344 53 L HA 0.639 4.987 4.340 0.014 0.000 0.272 53 L C 0.020 176.921 176.870 0.052 0.000 1.035 53 L CA -0.864 54.020 54.840 0.074 0.000 0.807 53 L CB 1.985 44.101 42.059 0.095 0.000 1.237 53 L HN 0.147 nan 8.230 nan 0.000 0.442 54 G N 0.572 109.405 108.800 0.055 0.000 2.755 54 G HA2 0.584 4.553 3.960 0.014 0.000 0.297 54 G HA3 0.584 4.553 3.960 0.014 0.000 0.297 54 G C -1.843 173.079 174.900 0.037 0.000 1.441 54 G CA -0.355 44.767 45.100 0.037 0.000 0.964 54 G HN 0.302 nan 8.290 nan 0.000 0.540 55 V N 1.346 121.280 119.914 0.032 0.000 2.604 55 V HA 0.702 4.830 4.120 0.014 0.000 0.305 55 V C -1.277 174.833 176.094 0.027 0.000 1.043 55 V CA -0.893 61.426 62.300 0.032 0.000 0.888 55 V CB 2.183 34.033 31.823 0.045 0.000 0.995 55 V HN 0.713 nan 8.190 nan 0.000 0.429 56 D N 4.149 124.564 120.400 0.026 0.000 2.936 56 D HA 0.428 5.077 4.640 0.014 0.000 0.238 56 D C -2.780 173.553 176.300 0.054 0.000 1.248 56 D CA -0.931 53.089 54.000 0.033 0.000 0.903 56 D CB 3.072 43.887 40.800 0.025 0.000 1.544 56 D HN 0.308 nan 8.370 nan 0.000 0.543 57 P HA 0.231 nan 4.420 nan 0.000 0.274 57 P C -2.121 175.222 177.300 0.072 0.000 1.231 57 P CA -1.147 61.991 63.100 0.063 0.000 0.790 57 P CB 1.284 33.035 31.700 0.085 0.000 0.951 58 P HA 0.064 nan 4.420 nan 0.000 0.240 58 P C 0.143 177.379 177.300 -0.106 0.000 1.190 58 P CA 0.497 63.587 63.100 -0.017 0.000 0.781 58 P CB 0.024 31.693 31.700 -0.051 0.000 0.931 59 C N -3.512 115.635 119.300 -0.256 0.000 3.303 59 C HA 0.911 5.379 4.460 0.014 0.000 0.340 59 C C -0.198 174.240 174.990 -0.921 0.000 1.274 59 C CA -0.132 58.411 59.018 -0.792 0.000 1.234 59 C CB 1.526 28.522 27.740 -1.242 0.000 1.532 59 C HN 0.398 nan 8.230 nan 0.000 0.483 60 G N 0.051 107.931 108.800 -1.534 0.000 2.427 60 G HA2 0.677 4.646 3.960 0.014 0.000 0.306 60 G HA3 0.677 4.646 3.960 0.014 0.000 0.306 60 G C -2.093 172.559 174.900 -0.414 0.000 1.280 60 G CA 0.069 44.696 45.100 -0.789 0.000 0.837 60 G HN 1.690 nan 8.290 nan 0.000 0.482 61 V N 0.270 120.222 119.914 0.064 0.000 2.709 61 V HA 0.691 4.820 4.120 0.014 0.000 0.308 61 V C -1.111 175.163 176.094 0.299 0.000 1.062 61 V CA -0.746 61.721 62.300 0.277 0.000 0.901 61 V CB 1.655 33.659 31.823 0.301 0.000 1.003 61 V HN 0.609 nan 8.190 nan 0.000 0.425 62 L N 3.554 124.959 121.223 0.303 0.000 2.362 62 L HA 0.612 4.960 4.340 0.014 0.000 0.275 62 L C 0.065 177.013 176.870 0.130 0.000 0.998 62 L CA -0.223 54.738 54.840 0.201 0.000 0.820 62 L CB 1.595 43.754 42.059 0.167 0.000 1.270 62 L HN 0.596 nan 8.230 nan 0.000 0.415 63 D N 3.843 124.299 120.400 0.093 0.000 2.377 63 D HA 0.250 4.898 4.640 0.014 0.000 0.245 63 D C -2.257 174.071 176.300 0.046 0.000 1.196 63 D CA -1.166 52.872 54.000 0.064 0.000 0.962 63 D CB 0.694 41.525 40.800 0.051 0.000 1.127 63 D HN 0.231 nan 8.370 nan 0.000 0.471 64 P HA 0.020 nan 4.420 nan 0.000 0.264 64 P C -0.117 177.191 177.300 0.014 0.000 1.193 64 P CA 0.455 63.569 63.100 0.023 0.000 0.763 64 P CB 0.390 32.102 31.700 0.021 0.000 0.810 65 K N -0.952 119.450 120.400 0.003 0.000 3.547 65 K HA -0.243 4.085 4.320 0.014 0.000 0.309 65 K C 0.386 176.983 176.600 -0.005 0.000 1.324 65 K CA 1.015 57.300 56.287 -0.004 0.000 0.988 65 K CB -1.116 31.384 32.500 0.001 0.000 1.261 65 K HN 0.595 nan 8.250 nan 0.000 0.444 66 E N 0.519 120.721 120.200 0.003 0.000 2.301 66 E HA 0.501 4.859 4.350 0.014 0.000 0.275 66 E C -0.575 176.020 176.600 -0.009 0.000 1.030 66 E CA 0.060 56.465 56.400 0.009 0.000 0.852 66 E CB 0.987 30.708 29.700 0.035 0.000 1.060 66 E HN 0.309 nan 8.360 nan 0.000 0.401 67 A N 3.297 126.112 122.820 -0.010 0.000 2.386 67 A HA 0.701 5.030 4.320 0.014 0.000 0.308 67 A C -1.368 176.205 177.584 -0.018 0.000 1.128 67 A CA -0.703 51.313 52.037 -0.035 0.000 0.789 67 A CB 2.090 21.066 19.000 -0.040 0.000 1.325 67 A HN 0.457 nan 8.150 nan 0.000 0.437 68 V N 0.881 120.765 119.914 -0.050 0.000 2.888 68 V HA 0.638 4.766 4.120 0.014 0.000 0.309 68 V C -1.805 174.267 176.094 -0.036 0.000 1.114 68 V CA -0.610 61.675 62.300 -0.025 0.000 0.940 68 V CB 1.818 33.634 31.823 -0.011 0.000 1.021 68 V HN 0.984 nan 8.190 nan 0.000 0.426 69 L N 6.929 128.161 121.223 0.014 0.000 2.276 69 L HA 0.613 4.962 4.340 0.014 0.000 0.286 69 L C -0.710 176.215 176.870 0.091 0.000 1.024 69 L CA 0.146 55.015 54.840 0.048 0.000 0.826 69 L CB 1.065 43.158 42.059 0.056 0.000 1.211 69 L HN 0.617 nan 8.230 nan 0.000 0.422 70 L N 4.476 125.740 121.223 0.067 0.000 2.357 70 L HA 0.696 5.044 4.340 0.014 0.000 0.273 70 L C 0.335 177.236 176.870 0.051 0.000 1.080 70 L CA -0.671 54.205 54.840 0.060 0.000 0.803 70 L CB 1.395 43.462 42.059 0.012 0.000 1.174 70 L HN 0.725 nan 8.230 nan 0.000 0.443 71 A N 2.971 125.787 122.820 -0.006 0.000 2.258 71 A HA 0.616 4.944 4.320 0.014 0.000 0.316 71 A C -0.557 176.959 177.584 -0.113 0.000 1.279 71 A CA -0.448 51.474 52.037 -0.193 0.000 0.876 71 A CB 0.817 19.747 19.000 -0.117 0.000 1.170 71 A HN 0.406 nan 8.150 nan 0.000 0.520 72 V N 3.145 122.988 119.914 -0.118 0.000 2.328 72 V HA 0.331 4.459 4.120 0.014 0.000 0.278 72 V C 0.301 176.402 176.094 0.012 0.000 1.021 72 V CA -0.299 62.013 62.300 0.020 0.000 0.838 72 V CB 1.062 32.965 31.823 0.132 0.000 0.999 72 V HN 0.852 nan 8.190 nan 0.000 0.447 73 S N 3.313 119.021 115.700 0.014 0.000 2.508 73 S HA 0.398 4.876 4.470 0.014 0.000 0.284 73 S C -0.289 174.336 174.600 0.041 0.000 1.192 73 S CA -0.414 57.789 58.200 0.004 0.000 1.070 73 S CB 1.305 64.506 63.200 0.002 0.000 1.004 73 S HN 0.858 nan 8.310 nan 0.000 0.493 74 C N 4.313 123.629 119.300 0.028 0.000 2.335 74 C HA 0.363 4.831 4.460 0.014 0.000 0.318 74 C C -0.220 174.863 174.990 0.155 0.000 1.150 74 C CA -1.022 58.056 59.018 0.101 0.000 1.466 74 C CB -1.239 26.514 27.740 0.021 0.000 2.024 74 C HN 0.816 nan 8.230 nan 0.000 0.429 75 D N 3.076 123.561 120.400 0.141 0.000 2.378 75 D HA 0.287 4.936 4.640 0.014 0.000 0.238 75 D C 0.546 177.032 176.300 0.311 0.000 1.180 75 D CA 0.607 54.694 54.000 0.145 0.000 0.895 75 D CB 1.032 41.897 40.800 0.109 0.000 1.192 75 D HN 0.824 nan 8.370 nan 0.000 0.438 76 A N 1.281 124.227 122.820 0.210 0.000 2.520 76 A HA 0.400 4.729 4.320 0.014 0.000 0.245 76 A C -0.372 177.418 177.584 0.342 0.000 1.072 76 A CA 0.204 52.379 52.037 0.230 0.000 0.761 76 A CB -0.622 18.430 19.000 0.088 0.000 1.004 76 A HN 0.455 nan 8.150 nan 0.000 0.499 77 F N -0.513 119.528 119.950 0.151 0.000 2.654 77 F HA 0.692 5.227 4.527 0.014 0.000 0.308 77 F C -0.096 175.788 175.800 0.139 0.000 1.108 77 F CA -1.102 56.959 58.000 0.101 0.000 0.957 77 F CB 1.253 40.284 39.000 0.051 0.000 1.309 77 F HN 0.669 nan 8.300 nan 0.000 0.446 78 A N 3.171 126.061 122.820 0.117 0.000 2.457 78 A HA 0.402 4.730 4.320 0.014 0.000 0.298 78 A C -0.605 177.051 177.584 0.120 0.000 1.288 78 A CA -0.267 51.806 52.037 0.059 0.000 0.956 78 A CB -1.033 18.012 19.000 0.075 0.000 1.135 78 A HN 0.728 nan 8.150 nan 0.000 0.535 79 F N 3.036 122.899 119.950 -0.144 0.000 2.595 79 F HA 0.377 4.912 4.527 0.014 0.000 0.359 79 F C 1.467 177.291 175.800 0.040 0.000 1.147 79 F CA 1.675 59.668 58.000 -0.012 0.000 1.341 79 F CB 0.567 39.583 39.000 0.026 0.000 1.104 79 F HN 1.050 nan 8.300 nan 0.000 0.603 80 G N 3.127 111.561 108.800 -0.610 0.000 2.990 80 G HA2 -0.444 3.524 3.960 0.014 0.000 0.225 80 G HA3 -0.444 3.524 3.960 0.014 0.000 0.225 80 G C 1.270 176.065 174.900 -0.175 0.000 1.304 80 G CA 0.641 45.525 45.100 -0.360 0.000 0.816 80 G HN 0.740 nan 8.290 nan 0.000 0.528 81 Q N 1.166 120.925 119.800 -0.068 0.000 2.124 81 Q HA -0.008 4.340 4.340 0.014 0.000 0.202 81 Q C 0.852 176.822 176.000 -0.051 0.000 0.977 81 Q CA 1.653 57.438 55.803 -0.030 0.000 0.850 81 Q CB -0.046 28.703 28.738 0.018 0.000 0.901 81 Q HN 0.751 nan 8.270 nan 0.000 0.429 82 E N 0.820 120.984 120.200 -0.059 0.000 2.212 82 E HA 0.127 4.486 4.350 0.014 0.000 0.270 82 E C -1.152 175.326 176.600 -0.203 0.000 0.956 82 E CA -0.717 55.629 56.400 -0.090 0.000 0.825 82 E CB 0.992 30.680 29.700 -0.021 0.000 1.167 82 E HN 0.062 nan 8.360 nan 0.000 0.400 83 D N 1.542 121.832 120.400 -0.184 0.000 2.401 83 D HA -0.006 4.643 4.640 0.014 0.000 0.254 83 D C 0.215 176.343 176.300 -0.287 0.000 1.192 83 D CA 0.384 54.263 54.000 -0.202 0.000 0.885 83 D CB 0.733 41.451 40.800 -0.138 0.000 1.147 83 D HN 0.529 nan 8.370 nan 0.000 0.478 84 T N 0.387 114.735 114.554 -0.343 0.000 3.091 84 T HA 0.070 4.429 4.350 0.014 0.000 0.277 84 T C 1.064 175.648 174.700 -0.193 0.000 0.996 84 T CA -0.530 61.289 62.100 -0.468 0.000 0.897 84 T CB 0.031 68.409 68.868 -0.816 0.000 1.109 84 T HN 0.160 nan 8.240 nan 0.000 0.534 85 N N 2.363 120.991 118.700 -0.120 0.000 2.398 85 N HA 0.098 4.847 4.740 0.014 0.000 0.188 85 N C -0.253 175.246 175.510 -0.019 0.000 1.122 85 N CA 0.022 53.052 53.050 -0.034 0.000 0.866 85 N CB -0.043 38.421 38.487 -0.040 0.000 0.970 85 N HN 0.350 nan 8.380 nan 0.000 0.462 86 N N 0.788 119.468 118.700 -0.035 0.000 2.646 86 N HA 0.123 4.872 4.740 0.014 0.000 0.303 86 N C -1.485 174.012 175.510 -0.021 0.000 1.921 86 N CA -0.290 52.745 53.050 -0.026 0.000 0.872 86 N CB 0.707 39.173 38.487 -0.035 0.000 1.327 86 N HN 0.000 nan 8.380 nan 0.000 0.492 87 D N 1.358 121.760 120.400 0.003 0.000 2.256 87 D HA 0.463 5.111 4.640 0.014 0.000 0.246 87 D C 0.353 176.623 176.300 -0.050 0.000 1.042 87 D CA -0.117 53.879 54.000 -0.006 0.000 0.841 87 D CB 1.897 42.734 40.800 0.062 0.000 1.223 87 D HN 0.294 nan 8.370 nan 0.000 0.470 88 R N 0.700 121.171 120.500 -0.049 0.000 2.663 88 R HA 0.656 5.004 4.340 0.014 0.000 0.267 88 R C -1.322 174.960 176.300 -0.030 0.000 1.038 88 R CA -0.842 55.225 56.100 -0.056 0.000 0.886 88 R CB 0.984 31.265 30.300 -0.033 0.000 1.249 88 R HN 0.234 nan 8.270 nan 0.000 0.463 89 I N 1.272 121.824 120.570 -0.029 0.000 2.441 89 I HA 0.386 4.564 4.170 0.014 0.000 0.295 89 I C -0.526 175.608 176.117 0.027 0.000 0.994 89 I CA -0.674 60.630 61.300 0.005 0.000 1.144 89 I CB 2.573 40.574 38.000 0.001 0.000 1.314 89 I HN 0.630 nan 8.210 nan 0.000 0.445 90 T N 5.214 119.802 114.554 0.055 0.000 2.841 90 T HA 0.443 4.802 4.350 0.014 0.000 0.285 90 T C -0.498 174.282 174.700 0.132 0.000 0.991 90 T CA -0.491 61.660 62.100 0.084 0.000 0.966 90 T CB 1.705 70.619 68.868 0.077 0.000 0.962 90 T HN 0.128 nan 8.240 nan 0.000 0.438 91 V N 3.684 123.703 119.914 0.174 0.000 2.370 91 V HA 0.425 4.554 4.120 0.014 0.000 0.279 91 V C 0.149 176.500 176.094 0.429 0.000 1.029 91 V CA -0.604 61.850 62.300 0.257 0.000 0.870 91 V CB 1.269 33.190 31.823 0.164 0.000 0.984 91 V HN 0.833 nan 8.190 nan 0.000 0.451 92 E N 3.999 124.472 120.200 0.454 0.000 2.212 92 E HA 0.673 5.032 4.350 0.014 0.000 0.268 92 E C -1.340 175.633 176.600 0.622 0.000 0.902 92 E CA -0.654 55.955 56.400 0.349 0.000 0.779 92 E CB 2.267 32.059 29.700 0.154 0.000 1.172 92 E HN 0.742 nan 8.360 nan 0.000 0.409 93 W N 0.803 122.145 121.300 0.070 0.000 3.137 93 W HA 0.659 5.330 4.660 0.019 0.000 0.324 93 W C -1.363 175.213 176.519 0.095 0.000 1.253 93 W CA -0.765 56.729 57.345 0.249 0.000 1.183 93 W CB 1.171 30.797 29.460 0.277 0.000 1.424 93 W HN 0.349 nan 8.180 nan 0.000 0.566 94 T N 1.552 116.356 114.554 0.417 0.000 2.868 94 T HA 0.337 4.695 4.350 0.014 0.000 0.306 94 T C -1.119 173.713 174.700 0.220 0.000 1.224 94 T CA -0.714 61.494 62.100 0.180 0.000 1.012 94 T CB 1.010 69.969 68.868 0.152 0.000 1.221 94 T HN 0.550 nan 8.240 nan 0.000 0.499 95 N N 2.528 121.279 118.700 0.085 0.000 2.454 95 N HA 0.174 4.922 4.740 0.014 0.000 0.254 95 N C 0.355 175.754 175.510 -0.185 0.000 1.228 95 N CA 0.249 53.301 53.050 0.004 0.000 0.900 95 N CB 1.051 39.525 38.487 -0.022 0.000 1.089 95 N HN 0.795 nan 8.380 nan 0.000 0.449 96 T N -0.394 113.968 114.554 -0.320 0.000 2.899 96 T HA 0.414 4.772 4.350 0.014 0.000 0.295 96 T C -2.248 172.130 174.700 -0.538 0.000 1.033 96 T CA -1.312 60.319 62.100 -0.781 0.000 1.084 96 T CB 0.854 69.238 68.868 -0.806 0.000 0.979 96 T HN 0.254 nan 8.240 nan 0.000 0.532 97 P HA 0.279 nan 4.420 nan 0.000 0.274 97 P C -0.303 176.882 177.300 -0.191 0.000 1.246 97 P CA -0.547 62.368 63.100 -0.309 0.000 0.795 97 P CB 0.362 31.921 31.700 -0.235 0.000 1.006 98 D N -0.296 120.040 120.400 -0.107 0.000 2.449 98 D HA 0.168 4.816 4.640 0.014 0.000 0.236 98 D C 1.582 177.861 176.300 -0.035 0.000 1.149 98 D CA 1.872 55.835 54.000 -0.060 0.000 0.878 98 D CB 0.366 41.143 40.800 -0.038 0.000 1.198 98 D HN 0.689 nan 8.370 nan 0.000 0.446 99 G N 1.807 110.596 108.800 -0.019 0.000 2.990 99 G HA2 -0.324 3.645 3.960 0.014 0.000 0.225 99 G HA3 -0.324 3.645 3.960 0.014 0.000 0.225 99 G C 0.555 175.465 174.900 0.018 0.000 1.304 99 G CA 0.749 45.851 45.100 0.003 0.000 0.816 99 G HN 1.121 nan 8.290 nan 0.000 0.528 100 A N 1.074 123.910 122.820 0.026 0.000 2.545 100 A HA 0.400 4.728 4.320 0.014 0.000 0.251 100 A C 1.283 178.924 177.584 0.094 0.000 1.021 100 A CA 1.696 53.778 52.037 0.075 0.000 0.970 100 A CB -0.398 18.609 19.000 0.012 0.000 0.842 100 A HN 2.419 nan 8.150 nan 0.000 0.430 101 A N 2.464 125.370 122.820 0.145 0.000 2.280 101 A HA 0.523 4.851 4.320 0.014 0.000 0.268 101 A C 0.899 178.593 177.584 0.183 0.000 1.111 101 A CA -0.008 52.104 52.037 0.126 0.000 0.814 101 A CB 0.278 19.337 19.000 0.098 0.000 1.093 101 A HN 0.834 nan 8.150 nan 0.000 0.498 102 K N 0.394 120.880 120.400 0.144 0.000 2.997 102 K HA 0.171 4.499 4.320 0.014 0.000 0.249 102 K C -0.415 176.275 176.600 0.148 0.000 1.284 102 K CA 0.143 56.528 56.287 0.164 0.000 1.245 102 K CB -0.212 32.355 32.500 0.112 0.000 1.670 102 K HN 0.649 nan 8.250 nan 0.000 0.385 103 Q N 1.838 121.735 119.800 0.161 0.000 2.295 103 Q HA 0.151 4.499 4.340 0.014 0.000 0.259 103 Q C -1.153 174.802 176.000 -0.075 0.000 0.966 103 Q CA -0.723 55.113 55.803 0.054 0.000 0.763 103 Q CB 0.791 29.531 28.738 0.003 0.000 1.283 103 Q HN 0.223 nan 8.270 nan 0.000 0.445 104 F N 3.089 122.886 119.950 -0.253 0.000 2.646 104 F HA 0.108 4.641 4.527 0.010 0.000 0.363 104 F C -0.301 175.004 175.800 -0.826 0.000 1.143 104 F CA 0.976 58.639 58.000 -0.563 0.000 1.356 104 F CB 0.525 39.276 39.000 -0.414 0.000 1.055 104 F HN 0.537 nan 8.300 nan 0.000 0.606 105 R N 5.637 124.803 120.500 -2.223 0.000 2.502 105 R HA 0.228 4.577 4.340 0.014 0.000 0.298 105 R C 0.768 176.023 176.300 -1.741 0.000 1.018 105 R CA -0.828 54.214 56.100 -1.763 0.000 0.899 105 R CB 1.707 30.816 30.300 -1.986 0.000 1.181 105 R HN 0.756 nan 8.270 nan 0.000 0.444 106 R N 1.144 121.139 120.500 -0.840 0.000 2.249 106 R HA -0.167 4.182 4.340 0.014 0.000 0.230 106 R C 0.596 176.687 176.300 -0.349 0.000 1.121 106 R CA 1.384 57.218 56.100 -0.443 0.000 0.997 106 R CB 0.230 30.448 30.300 -0.136 0.000 0.867 106 R HN 0.508 nan 8.270 nan 0.000 0.465 107 E N -0.626 119.350 120.200 -0.373 0.000 2.204 107 E HA -0.160 4.198 4.350 0.014 0.000 0.194 107 E C 1.344 177.972 176.600 0.047 0.000 0.989 107 E CA 0.718 57.029 56.400 -0.149 0.000 0.824 107 E CB -0.169 29.445 29.700 -0.143 0.000 0.756 107 E HN 0.351 nan 8.360 nan 0.000 0.477 108 W N -0.420 120.766 121.300 -0.189 0.000 2.392 108 W HA -0.034 4.633 4.660 0.011 0.000 0.279 108 W C 1.144 177.809 176.519 0.243 0.000 1.225 108 W CA 0.482 57.801 57.345 -0.042 0.000 1.233 108 W CB -0.685 28.681 29.460 -0.157 0.000 1.122 108 W HN 0.092 nan 8.180 nan 0.000 0.561 109 F N -0.054 119.987 119.950 0.151 0.000 2.776 109 F HA 0.042 4.576 4.527 0.012 0.000 0.300 109 F C 2.019 177.861 175.800 0.070 0.000 1.116 109 F CA 0.324 58.395 58.000 0.119 0.000 1.375 109 F CB -1.031 38.056 39.000 0.145 0.000 1.109 109 F HN 0.030 nan 8.300 nan 0.000 0.585 110 Q N -0.373 119.566 119.800 0.233 0.000 2.304 110 Q HA 0.192 4.540 4.340 0.014 0.000 0.204 110 Q C 1.719 177.777 176.000 0.097 0.000 0.936 110 Q CA 0.463 56.345 55.803 0.132 0.000 0.878 110 Q CB -0.190 28.598 28.738 0.083 0.000 0.983 110 Q HN 0.286 nan 8.270 nan 0.000 0.516 111 G N 0.906 109.770 108.800 0.106 0.000 2.683 111 G HA2 0.001 3.970 3.960 0.014 0.000 0.260 111 G HA3 0.001 3.970 3.960 0.014 0.000 0.260 111 G C -0.595 174.342 174.900 0.061 0.000 1.238 111 G CA -0.550 44.596 45.100 0.077 0.000 0.934 111 G HN 0.034 nan 8.290 nan 0.000 0.534 112 D N -0.036 120.387 120.400 0.039 0.000 2.488 112 D HA 0.455 5.103 4.640 0.014 0.000 0.238 112 D C 0.891 177.201 176.300 0.017 0.000 1.138 112 D CA 1.900 55.913 54.000 0.021 0.000 0.873 112 D CB 0.966 41.773 40.800 0.012 0.000 1.183 112 D HN 0.843 nan 8.370 nan 0.000 0.458 113 G N 0.633 109.434 108.800 0.002 0.000 2.302 113 G HA2 0.133 4.101 3.960 0.014 0.000 0.264 113 G HA3 0.133 4.101 3.960 0.014 0.000 0.264 113 G C -1.276 173.601 174.900 -0.038 0.000 1.335 113 G CA -0.904 44.187 45.100 -0.014 0.000 0.982 113 G HN 0.400 nan 8.290 nan 0.000 0.473 114 M N 0.380 119.943 119.600 -0.061 0.000 2.321 114 M HA 0.622 5.111 4.480 0.014 0.000 0.315 114 M C -0.589 175.601 176.300 -0.183 0.000 1.052 114 M CA -0.754 54.479 55.300 -0.111 0.000 0.936 114 M CB 2.384 34.917 32.600 -0.112 0.000 1.639 114 M HN 0.383 nan 8.290 nan 0.000 0.433 115 V N 3.748 123.512 119.914 -0.250 0.000 2.417 115 V HA 0.545 4.674 4.120 0.014 0.000 0.291 115 V C -0.268 175.545 176.094 -0.470 0.000 1.024 115 V CA -0.704 61.351 62.300 -0.408 0.000 0.861 115 V CB 1.805 33.337 31.823 -0.484 0.000 0.985 115 V HN 0.762 nan 8.190 nan 0.000 0.436 116 R N 2.895 122.954 120.500 -0.736 0.000 2.604 116 R HA 0.768 5.116 4.340 0.014 0.000 0.287 116 R C -0.694 175.031 176.300 -0.959 0.000 0.970 116 R CA -0.883 54.645 56.100 -0.953 0.000 0.946 116 R CB 1.670 31.114 30.300 -1.425 0.000 1.127 116 R HN 0.697 nan 8.270 nan 0.000 0.473 117 R N 1.696 121.867 120.500 -0.549 0.000 2.628 117 R HA 0.318 4.667 4.340 0.014 0.000 0.288 117 R C -1.672 174.680 176.300 0.085 0.000 0.980 117 R CA -0.651 55.358 56.100 -0.152 0.000 0.891 117 R CB 1.441 31.682 30.300 -0.099 0.000 1.188 117 R HN 0.437 nan 8.270 nan 0.000 0.450 118 K N 3.254 123.839 120.400 0.308 0.000 2.507 118 K HA 0.399 4.728 4.320 0.014 0.000 0.252 118 K C -1.186 175.499 176.600 0.141 0.000 0.943 118 K CA -0.730 55.709 56.287 0.253 0.000 0.808 118 K CB 1.072 33.767 32.500 0.325 0.000 1.142 118 K HN 0.639 nan 8.250 nan 0.000 0.426 119 N N 4.160 122.907 118.700 0.079 0.000 2.498 119 N HA 0.331 5.079 4.740 0.014 0.000 0.287 119 N C -0.844 174.677 175.510 0.019 0.000 1.097 119 N CA -0.240 52.835 53.050 0.042 0.000 0.973 119 N CB 1.283 39.782 38.487 0.020 0.000 1.153 119 N HN 0.477 nan 8.380 nan 0.000 0.472 120 L N 3.718 124.940 121.223 -0.002 0.000 2.417 120 L HA 0.352 4.700 4.340 0.014 0.000 0.259 120 L C -2.344 174.483 176.870 -0.072 0.000 1.023 120 L CA -1.800 53.020 54.840 -0.033 0.000 0.901 120 L CB 1.860 43.898 42.059 -0.036 0.000 1.227 120 L HN 0.188 nan 8.230 nan 0.000 0.454 121 P HA 0.042 nan 4.420 nan 0.000 0.266 121 P C -0.516 176.666 177.300 -0.196 0.000 1.195 121 P CA 0.013 63.052 63.100 -0.102 0.000 0.768 121 P CB 0.630 32.286 31.700 -0.073 0.000 0.838 122 I N 2.728 123.139 120.570 -0.265 0.000 2.325 122 I HA 0.260 4.438 4.170 0.014 0.000 0.291 122 I C 0.839 176.697 176.117 -0.432 0.000 1.019 122 I CA -0.116 60.861 61.300 -0.539 0.000 1.302 122 I CB 0.213 37.785 38.000 -0.712 0.000 1.401 122 I HN 0.400 nan 8.210 nan 0.000 0.485 123 E N 6.198 126.101 120.200 -0.495 0.000 2.158 123 E HA 0.358 4.717 4.350 0.014 0.000 0.271 123 E C -1.595 174.827 176.600 -0.297 0.000 0.911 123 E CA -0.618 55.639 56.400 -0.239 0.000 0.767 123 E CB 1.317 30.939 29.700 -0.130 0.000 1.120 123 E HN 0.356 nan 8.360 nan 0.000 0.405 124 Y N 3.029 123.348 120.300 0.033 0.000 2.326 124 Y HA 0.211 4.770 4.550 0.015 0.000 0.337 124 Y C 0.275 176.290 175.900 0.191 0.000 1.023 124 Y CA -0.690 57.523 58.100 0.188 0.000 1.143 124 Y CB 0.994 39.652 38.460 0.330 0.000 1.183 124 Y HN 0.453 nan 8.280 nan 0.000 0.485 125 N N 5.998 124.877 118.700 0.298 0.000 2.564 125 N HA 0.349 5.098 4.740 0.014 0.000 0.248 125 N C -3.011 172.552 175.510 0.090 0.000 0.986 125 N CA -2.094 51.049 53.050 0.155 0.000 0.921 125 N CB 1.281 39.823 38.487 0.091 0.000 1.136 125 N HN 0.203 nan 8.380 nan 0.000 0.509 126 P HA 0.000 nan 4.420 nan 0.000 0.216 126 P CA 0.000 62.974 63.100 -0.210 0.000 0.800 126 P CB 0.000 31.420 31.700 -0.467 0.000 0.726