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 1hnx_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.369 176.300 0.115 0.000 2.045 5 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 5 D CB 0.000 40.669 40.800 -0.218 0.000 0.688 6 F N 1.826 121.782 119.950 0.011 0.000 2.390 6 F HA 0.343 4.870 4.527 0.000 0.000 0.361 6 F C 0.940 176.748 175.800 0.013 0.000 1.124 6 F CA -0.670 57.339 58.000 0.014 0.000 1.149 6 F CB 1.589 40.601 39.000 0.019 0.000 1.160 6 F HN 0.088 nan 8.300 nan 0.000 0.501 7 E N 3.697 124.015 120.200 0.197 0.000 2.313 7 E HA 0.193 4.543 4.350 0.000 0.000 0.272 7 E C -0.897 175.743 176.600 0.065 0.000 1.038 7 E CA -0.511 55.950 56.400 0.102 0.000 0.863 7 E CB 1.101 30.842 29.700 0.069 0.000 1.060 7 E HN 0.607 nan 8.360 nan 0.000 0.402 8 E N 2.725 122.955 120.200 0.050 0.000 2.166 8 E HA 0.303 4.653 4.350 0.000 0.000 0.275 8 E C -1.054 175.558 176.600 0.020 0.000 0.941 8 E CA -0.628 55.790 56.400 0.031 0.000 0.784 8 E CB 1.649 31.372 29.700 0.038 0.000 1.115 8 E HN 0.261 nan 8.360 nan 0.000 0.399 9 K N 2.736 123.143 120.400 0.012 0.000 2.463 9 K HA 0.318 4.638 4.320 0.000 0.000 0.255 9 K C -0.734 175.875 176.600 0.016 0.000 0.942 9 K CA -0.767 55.526 56.287 0.010 0.000 0.814 9 K CB 1.777 34.279 32.500 0.004 0.000 1.122 9 K HN 0.280 nan 8.250 nan 0.000 0.425 10 M N 6.385 125.996 119.600 0.018 0.000 2.151 10 M HA 0.098 4.578 4.480 0.000 0.000 0.349 10 M C 0.484 176.800 176.300 0.025 0.000 1.284 10 M CA -0.263 55.052 55.300 0.026 0.000 1.173 10 M CB 0.107 32.719 32.600 0.020 0.000 1.469 10 M HN 0.709 nan 8.290 nan 0.000 0.439 11 I N 4.797 125.385 120.570 0.031 0.000 2.076 11 I HA -0.134 4.036 4.170 0.000 0.000 0.237 11 I C 0.871 177.004 176.117 0.027 0.000 1.059 11 I CA 1.251 62.563 61.300 0.020 0.000 1.317 11 I CB -0.450 37.555 38.000 0.008 0.000 1.037 11 I HN 0.609 nan 8.210 nan 0.000 0.398 12 L N 0.497 121.754 121.223 0.057 0.000 2.545 12 L HA 0.517 4.857 4.340 0.000 0.000 0.258 12 L C -1.170 175.772 176.870 0.120 0.000 0.942 12 L CA -0.862 54.018 54.840 0.068 0.000 0.855 12 L CB 1.705 43.793 42.059 0.048 0.000 1.374 12 L HN 0.200 nan 8.230 nan 0.000 0.411 13 I N 1.070 121.705 120.570 0.109 0.000 2.533 13 I HA 0.768 4.938 4.170 0.000 0.000 0.290 13 I C -0.560 175.650 176.117 0.155 0.000 1.056 13 I CA -0.732 60.652 61.300 0.140 0.000 1.057 13 I CB 2.278 40.334 38.000 0.092 0.000 1.240 13 I HN 0.901 nan 8.210 nan 0.000 0.423 14 R N 4.359 124.981 120.500 0.202 0.000 2.854 14 R HA 0.575 4.915 4.340 0.000 0.000 0.271 14 R C 0.010 176.443 176.300 0.221 0.000 0.996 14 R CA -1.022 55.187 56.100 0.182 0.000 0.961 14 R CB 2.104 32.494 30.300 0.151 0.000 1.182 14 R HN 0.668 nan 8.270 nan 0.000 0.479 15 R N 0.680 121.268 120.500 0.145 0.000 2.161 15 R HA -0.023 4.317 4.340 0.000 0.000 0.213 15 R C -0.347 175.861 176.300 -0.153 0.000 1.055 15 R CA 1.394 57.483 56.100 -0.019 0.000 0.996 15 R CB -0.313 29.990 30.300 0.005 0.000 0.901 15 R HN 0.945 nan 8.270 nan 0.000 0.456 16 T N -0.135 114.417 114.554 -0.005 0.000 0.545 16 T HA -0.209 4.141 4.350 0.000 0.000 0.773 16 T C -0.648 174.071 174.700 0.032 0.000 0.992 16 T CA 0.568 62.676 62.100 0.013 0.000 4.074 16 T CB -0.296 68.578 68.868 0.010 0.000 2.301 16 T HN 0.477 nan 8.240 nan 0.000 0.398 17 A N 5.413 128.262 122.820 0.049 0.000 2.350 17 A HA 0.957 5.277 4.320 0.000 0.000 0.318 17 A C 0.095 177.624 177.584 -0.092 0.000 1.132 17 A CA -0.639 51.383 52.037 -0.026 0.000 0.811 17 A CB 1.718 20.719 19.000 0.002 0.000 1.313 17 A HN 1.029 nan 8.150 nan 0.000 0.454 18 R N 0.811 121.202 120.500 -0.181 0.000 2.774 18 R HA 0.569 4.909 4.340 0.000 0.000 0.272 18 R C -1.724 174.479 176.300 -0.161 0.000 1.000 18 R CA -0.735 55.285 56.100 -0.134 0.000 0.906 18 R CB 1.461 31.693 30.300 -0.114 0.000 1.227 18 R HN 0.693 nan 8.270 nan 0.000 0.468 19 M N 2.114 121.650 119.600 -0.107 0.000 2.472 19 M HA 0.450 4.930 4.480 0.000 0.000 0.331 19 M C -0.515 175.735 176.300 -0.083 0.000 1.170 19 M CA -0.574 54.666 55.300 -0.100 0.000 1.009 19 M CB 1.725 34.285 32.600 -0.068 0.000 1.672 19 M HN 0.509 nan 8.290 nan 0.000 0.453 20 Q N 0.391 120.142 119.800 -0.083 0.000 2.511 20 Q HA 0.704 5.044 4.340 0.000 0.000 0.289 20 Q C -1.075 174.895 176.000 -0.051 0.000 1.021 20 Q CA -0.683 55.082 55.803 -0.063 0.000 0.785 20 Q CB 2.214 30.911 28.738 -0.069 0.000 1.472 20 Q HN 0.846 nan 8.270 nan 0.000 0.411 21 A N -0.216 122.582 122.820 -0.037 0.000 2.425 21 A HA 0.543 4.863 4.320 0.000 0.000 0.242 21 A C 1.128 178.693 177.584 -0.032 0.000 1.077 21 A CA 1.254 53.274 52.037 -0.029 0.000 0.781 21 A CB -0.305 18.682 19.000 -0.021 0.000 1.020 21 A HN 1.126 nan 8.150 nan 0.000 0.494 22 G N 0.276 109.060 108.800 -0.027 0.000 2.454 22 G HA2 0.288 4.248 3.960 0.000 0.000 0.225 22 G HA3 0.288 4.248 3.960 0.000 0.000 0.225 22 G C 1.332 176.212 174.900 -0.034 0.000 1.138 22 G CA 0.739 45.824 45.100 -0.025 0.000 0.667 22 G HN 2.940 nan 8.290 nan 0.000 0.512 23 G N -1.066 107.701 108.800 -0.056 0.000 2.341 23 G HA2 0.528 4.488 3.960 0.000 0.000 0.293 23 G HA3 0.528 4.488 3.960 0.000 0.000 0.293 23 G C -0.809 174.003 174.900 -0.147 0.000 1.298 23 G CA -0.113 44.941 45.100 -0.078 0.000 0.868 23 G HN 0.705 nan 8.290 nan 0.000 0.540 24 R N 0.080 120.454 120.500 -0.210 0.000 2.543 24 R HA 0.548 4.888 4.340 0.000 0.000 0.277 24 R C -0.198 175.693 176.300 -0.682 0.000 1.074 24 R CA -0.068 55.784 56.100 -0.413 0.000 1.076 24 R CB 0.732 30.772 30.300 -0.433 0.000 0.993 24 R HN 0.360 nan 8.270 nan 0.000 0.459 25 R N 3.235 123.314 120.500 -0.701 0.000 2.521 25 R HA 0.202 4.542 4.340 0.000 0.000 0.295 25 R C -0.768 175.204 176.300 -0.548 0.000 1.183 25 R CA -0.451 55.288 56.100 -0.602 0.000 0.957 25 R CB 0.900 31.041 30.300 -0.266 0.000 1.171 25 R HN 0.414 nan 8.270 nan 0.000 0.494 26 F N 1.570 121.449 119.950 -0.117 0.000 2.435 26 F HA 0.411 4.938 4.527 0.000 0.000 0.316 26 F C 1.066 176.693 175.800 -0.289 0.000 1.220 26 F CA -0.203 57.654 58.000 -0.238 0.000 1.241 26 F CB 0.443 39.252 39.000 -0.319 0.000 1.234 26 F HN 0.312 nan 8.300 nan 0.000 0.569 27 R N -0.275 120.058 120.500 -0.277 0.000 2.747 27 R HA 0.635 4.975 4.340 0.000 0.000 0.272 27 R C -2.371 173.538 176.300 -0.651 0.000 1.032 27 R CA -0.765 55.162 56.100 -0.287 0.000 0.896 27 R CB 1.311 31.551 30.300 -0.101 0.000 1.253 27 R HN 0.533 nan 8.270 nan 0.000 0.461 28 F N -0.453 119.521 119.950 0.039 0.000 2.578 28 F HA 0.597 5.124 4.527 0.000 0.000 0.311 28 F C 0.355 176.123 175.800 -0.053 0.000 1.094 28 F CA -0.640 57.366 58.000 0.011 0.000 0.923 28 F CB 2.789 41.789 39.000 -0.000 0.000 1.230 28 F HN 0.609 nan 8.300 nan 0.000 0.450 29 G N 1.061 109.951 108.800 0.149 0.000 2.416 29 G HA2 0.684 4.644 3.960 0.000 0.000 0.324 29 G HA3 0.684 4.644 3.960 0.000 0.000 0.324 29 G C -1.661 173.240 174.900 0.002 0.000 1.194 29 G CA -0.817 44.239 45.100 -0.073 0.000 0.922 29 G HN 0.854 nan 8.290 nan 0.000 0.467 30 A N 3.147 125.842 122.820 -0.209 0.000 2.332 30 A HA 0.660 4.980 4.320 0.000 0.000 0.300 30 A C -0.804 176.878 177.584 0.165 0.000 1.153 30 A CA -0.555 51.492 52.037 0.017 0.000 0.764 30 A CB 1.318 20.316 19.000 -0.003 0.000 1.174 30 A HN 0.683 nan 8.150 nan 0.000 0.467 31 L N 4.317 125.740 121.223 0.333 0.000 2.265 31 L HA 0.622 4.962 4.340 0.000 0.000 0.289 31 L C -1.255 175.713 176.870 0.163 0.000 1.033 31 L CA -0.327 54.731 54.840 0.363 0.000 0.814 31 L CB 1.211 43.397 42.059 0.211 0.000 1.203 31 L HN 0.480 nan 8.230 nan 0.000 0.423 32 V N 5.363 125.364 119.914 0.145 0.000 2.656 32 V HA 0.481 4.601 4.120 0.000 0.000 0.307 32 V C -0.203 175.921 176.094 0.050 0.000 1.051 32 V CA -0.608 61.741 62.300 0.082 0.000 0.893 32 V CB 2.671 34.540 31.823 0.077 0.000 0.999 32 V HN 0.462 nan 8.190 nan 0.000 0.426 33 V N 5.032 124.957 119.914 0.018 0.000 2.483 33 V HA 0.659 4.779 4.120 0.000 0.000 0.295 33 V C -0.504 175.567 176.094 -0.037 0.000 1.035 33 V CA -0.565 61.727 62.300 -0.014 0.000 0.896 33 V CB 1.934 33.746 31.823 -0.019 0.000 0.986 33 V HN 0.589 nan 8.190 nan 0.000 0.447 34 V N 3.022 122.879 119.914 -0.096 0.000 2.623 34 V HA 0.931 5.051 4.120 0.000 0.000 0.304 34 V C 0.317 176.247 176.094 -0.274 0.000 1.054 34 V CA -0.106 62.095 62.300 -0.165 0.000 0.882 34 V CB 1.556 33.241 31.823 -0.230 0.000 1.002 34 V HN 1.072 nan 8.190 nan 0.000 0.424 35 G N 2.188 110.881 108.800 -0.178 0.000 2.708 35 G HA2 0.654 4.614 3.960 0.000 0.000 0.289 35 G HA3 0.654 4.614 3.960 0.000 0.000 0.289 35 G C -0.755 174.191 174.900 0.077 0.000 1.416 35 G CA -0.120 44.902 45.100 -0.130 0.000 0.829 35 G HN 0.655 nan 8.290 nan 0.000 0.480 36 D N -1.782 118.714 120.400 0.160 0.000 2.513 36 D HA 0.066 4.706 4.640 0.000 0.000 0.222 36 D C 0.830 177.198 176.300 0.113 0.000 1.210 36 D CA -0.631 53.510 54.000 0.235 0.000 0.825 36 D CB 0.046 41.048 40.800 0.337 0.000 1.037 36 D HN 0.516 nan 8.370 nan 0.000 0.506 37 R N -0.525 120.017 120.500 0.069 0.000 3.502 37 R HA -0.232 4.108 4.340 0.000 0.000 0.266 37 R C -0.328 175.997 176.300 0.041 0.000 1.077 37 R CA 0.745 56.869 56.100 0.041 0.000 0.718 37 R CB -2.134 28.188 30.300 0.036 0.000 1.120 37 R HN 0.202 nan 8.270 nan 0.000 0.457 38 Q N -0.860 118.971 119.800 0.052 0.000 2.458 38 Q HA 0.277 4.617 4.340 0.000 0.000 0.332 38 Q C 0.493 176.518 176.000 0.042 0.000 0.825 38 Q CA 0.683 56.514 55.803 0.046 0.000 1.076 38 Q CB 1.363 30.137 28.738 0.059 0.000 1.394 38 Q HN 0.447 nan 8.270 nan 0.000 0.393 39 G N 1.287 110.103 108.800 0.025 0.000 2.203 39 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 39 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 39 G C -0.118 174.796 174.900 0.023 0.000 1.012 39 G CA 0.343 45.453 45.100 0.016 0.000 0.749 39 G HN 0.278 nan 8.290 nan 0.000 0.512 40 R N -0.471 120.050 120.500 0.035 0.000 2.467 40 R HA 0.520 4.860 4.340 0.000 0.000 0.299 40 R C -0.470 175.791 176.300 -0.064 0.000 1.120 40 R CA -0.512 55.608 56.100 0.033 0.000 0.940 40 R CB 2.041 32.438 30.300 0.162 0.000 1.161 40 R HN 0.225 nan 8.270 nan 0.000 0.506 41 V N -0.161 119.695 119.914 -0.097 0.000 2.914 41 V HA 0.890 5.010 4.120 0.000 0.000 0.314 41 V C 0.208 176.205 176.094 -0.163 0.000 1.084 41 V CA -1.130 61.081 62.300 -0.148 0.000 0.963 41 V CB 2.253 34.024 31.823 -0.086 0.000 1.025 41 V HN 0.789 nan 8.190 nan 0.000 0.432 42 G N 1.761 110.446 108.800 -0.191 0.000 2.740 42 G HA2 0.648 4.608 3.960 0.000 0.000 0.296 42 G HA3 0.648 4.608 3.960 0.000 0.000 0.296 42 G C -1.834 173.020 174.900 -0.076 0.000 1.439 42 G CA -0.575 44.441 45.100 -0.140 0.000 1.066 42 G HN 0.759 nan 8.290 nan 0.000 0.527 43 L N 1.945 123.159 121.223 -0.016 0.000 2.329 43 L HA 0.870 5.210 4.340 0.000 0.000 0.279 43 L C 0.305 177.242 176.870 0.111 0.000 1.014 43 L CA -0.702 54.167 54.840 0.049 0.000 0.814 43 L CB 1.904 44.015 42.059 0.087 0.000 1.257 43 L HN 0.684 nan 8.230 nan 0.000 0.424 44 G N 2.976 111.866 108.800 0.151 0.000 2.662 44 G HA2 0.492 4.452 3.960 0.000 0.000 0.302 44 G HA3 0.492 4.452 3.960 0.000 0.000 0.302 44 G C -2.102 172.991 174.900 0.321 0.000 1.389 44 G CA -0.310 44.925 45.100 0.225 0.000 0.998 44 G HN 0.355 nan 8.290 nan 0.000 0.502 45 F N 2.651 122.694 119.950 0.155 0.000 2.434 45 F HA 0.696 5.223 4.527 0.000 0.000 0.355 45 F C 0.295 176.207 175.800 0.186 0.000 1.115 45 F CA -1.142 56.939 58.000 0.134 0.000 1.010 45 F CB 1.665 40.732 39.000 0.112 0.000 1.234 45 F HN 0.603 nan 8.300 nan 0.000 0.439 46 G N 4.817 113.544 108.800 -0.122 0.000 2.461 46 G HA2 0.584 4.544 3.960 0.000 0.000 0.323 46 G HA3 0.584 4.544 3.960 0.000 0.000 0.323 46 G C -1.428 173.337 174.900 -0.226 0.000 1.229 46 G CA -0.796 44.313 45.100 0.017 0.000 0.941 46 G HN 0.452 nan 8.290 nan 0.000 0.477 47 K N 0.164 120.490 120.400 -0.123 0.000 2.156 47 K HA 0.895 5.215 4.320 0.000 0.000 0.250 47 K C -0.090 176.528 176.600 0.030 0.000 0.955 47 K CA -0.293 55.935 56.287 -0.098 0.000 0.855 47 K CB 2.368 34.816 32.500 -0.087 0.000 1.101 47 K HN 0.927 nan 8.250 nan 0.000 0.434 48 A N 1.202 124.068 122.820 0.077 0.000 2.569 48 A HA 0.363 4.683 4.320 0.000 0.000 0.292 48 A C -2.404 175.304 177.584 0.206 0.000 1.032 48 A CA -1.049 51.054 52.037 0.110 0.000 0.669 48 A CB 0.414 19.463 19.000 0.081 0.000 1.290 48 A HN 0.502 nan 8.150 nan 0.000 0.422 49 P HA -0.093 nan 4.420 nan 0.000 0.220 49 P C 0.107 177.660 177.300 0.420 0.000 1.144 49 P CA 1.438 64.688 63.100 0.249 0.000 0.800 49 P CB 0.230 32.017 31.700 0.144 0.000 0.772 50 E N -1.281 119.071 120.200 0.252 0.000 2.256 50 E HA 0.190 4.540 4.350 0.000 0.000 0.268 50 E C 1.052 177.540 176.600 -0.186 0.000 0.877 50 E CA -0.727 55.681 56.400 0.014 0.000 0.757 50 E CB 2.495 32.182 29.700 -0.022 0.000 1.183 50 E HN -0.337 nan 8.360 nan 0.000 0.418 51 V N 2.214 121.733 119.914 -0.659 0.000 2.277 51 V HA -0.268 3.852 4.120 0.000 0.000 0.253 51 V C -1.092 174.881 176.094 -0.201 0.000 1.067 51 V CA 2.017 64.021 62.300 -0.494 0.000 1.047 51 V CB -1.556 29.924 31.823 -0.572 0.000 0.649 51 V HN 0.604 nan 8.190 nan 0.000 0.447 52 P HA -0.145 nan 4.420 nan 0.000 0.210 52 P C 2.058 179.322 177.300 -0.060 0.000 1.185 52 P CA 1.542 64.585 63.100 -0.095 0.000 0.924 52 P CB -0.220 31.429 31.700 -0.085 0.000 0.786 53 L N -1.359 119.836 121.223 -0.046 0.000 2.137 53 L HA -0.255 4.085 4.340 0.000 0.000 0.213 53 L C 2.410 179.271 176.870 -0.015 0.000 1.085 53 L CA 1.830 56.654 54.840 -0.027 0.000 0.760 53 L CB -1.649 40.407 42.059 -0.006 0.000 0.893 53 L HN -0.020 nan 8.230 nan 0.000 0.434 54 A N 0.683 123.498 122.820 -0.007 0.000 1.841 54 A HA -0.176 4.144 4.320 0.000 0.000 0.216 54 A C 2.362 179.942 177.584 -0.007 0.000 1.199 54 A CA 2.329 54.370 52.037 0.005 0.000 0.621 54 A CB -1.035 17.979 19.000 0.023 0.000 0.835 54 A HN 0.191 nan 8.150 nan 0.000 0.445 55 V N -0.426 119.478 119.914 -0.016 0.000 2.332 55 V HA -0.306 3.814 4.120 0.000 0.000 0.248 55 V C 2.715 178.813 176.094 0.006 0.000 1.055 55 V CA 2.348 64.646 62.300 -0.002 0.000 1.038 55 V CB -1.039 30.776 31.823 -0.015 0.000 0.651 55 V HN 0.553 nan 8.190 nan 0.000 0.450 56 Q N 0.449 120.242 119.800 -0.012 0.000 2.002 56 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 56 Q C 2.331 178.326 176.000 -0.008 0.000 0.988 56 Q CA 2.037 57.830 55.803 -0.017 0.000 0.843 56 Q CB -0.535 28.177 28.738 -0.044 0.000 0.908 56 Q HN 0.596 nan 8.270 nan 0.000 0.420 57 K N -0.756 119.626 120.400 -0.029 0.000 2.103 57 K HA -0.156 4.164 4.320 0.000 0.000 0.207 57 K C 1.838 178.432 176.600 -0.011 0.000 1.048 57 K CA 1.126 57.369 56.287 -0.073 0.000 0.930 57 K CB -0.181 32.285 32.500 -0.056 0.000 0.716 57 K HN 0.237 nan 8.250 nan 0.000 0.444 58 A N 0.638 123.498 122.820 0.066 0.000 1.858 58 A HA -0.109 4.211 4.320 0.000 0.000 0.216 58 A C 2.353 180.011 177.584 0.124 0.000 1.190 58 A CA 2.016 54.130 52.037 0.130 0.000 0.617 58 A CB -1.286 17.765 19.000 0.086 0.000 0.827 58 A HN 0.516 nan 8.150 nan 0.000 0.443 59 G N -1.691 107.162 108.800 0.088 0.000 2.418 59 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 59 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 59 G C 1.543 176.518 174.900 0.126 0.000 1.158 59 G CA 1.350 46.504 45.100 0.089 0.000 0.771 59 G HN 0.545 nan 8.290 nan 0.000 0.545 60 Y N 0.913 121.185 120.300 -0.047 0.000 2.049 60 Y HA -0.205 4.345 4.550 0.000 0.000 0.277 60 Y C 2.609 178.499 175.900 -0.016 0.000 1.143 60 Y CA 1.310 59.359 58.100 -0.084 0.000 1.115 60 Y CB -0.860 37.462 38.460 -0.230 0.000 0.975 60 Y HN 0.258 nan 8.280 nan 0.000 0.487 61 Y N -0.009 120.222 120.300 -0.116 0.000 2.315 61 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 61 Y C 2.684 178.515 175.900 -0.114 0.000 1.154 61 Y CA 0.953 58.927 58.100 -0.209 0.000 1.229 61 Y CB -1.320 37.103 38.460 -0.061 0.000 0.980 61 Y HN 0.276 nan 8.280 nan 0.000 0.540 62 A N -0.222 122.665 122.820 0.111 0.000 1.897 62 A HA -0.163 4.157 4.320 0.000 0.000 0.215 62 A C 2.322 179.892 177.584 -0.023 0.000 1.181 62 A CA 1.436 53.502 52.037 0.047 0.000 0.620 62 A CB -0.587 18.438 19.000 0.042 0.000 0.821 62 A HN 0.352 nan 8.150 nan 0.000 0.443 63 R N 0.050 120.546 120.500 -0.005 0.000 2.127 63 R HA -0.088 4.252 4.340 0.000 0.000 0.238 63 R C 0.537 176.845 176.300 0.013 0.000 1.134 63 R CA 0.941 57.049 56.100 0.013 0.000 0.975 63 R CB -0.093 30.292 30.300 0.142 0.000 0.865 63 R HN 0.557 nan 8.270 nan 0.000 0.447 64 R N 0.519 120.999 120.500 -0.032 0.000 2.500 64 R HA 0.138 4.478 4.340 0.000 0.000 0.275 64 R C -0.317 175.963 176.300 -0.033 0.000 1.051 64 R CA -0.311 55.769 56.100 -0.035 0.000 1.088 64 R CB 0.291 30.533 30.300 -0.097 0.000 1.063 64 R HN 0.143 nan 8.270 nan 0.000 0.511 65 N N 0.639 119.321 118.700 -0.029 0.000 2.681 65 N HA -0.133 4.607 4.740 0.000 0.000 0.265 65 N C -1.229 174.251 175.510 -0.050 0.000 1.157 65 N CA 0.424 53.449 53.050 -0.041 0.000 0.674 65 N CB -0.172 38.285 38.487 -0.051 0.000 0.887 65 N HN 0.549 nan 8.380 nan 0.000 0.557 66 M N 0.757 120.333 119.600 -0.040 0.000 2.654 66 M HA 0.655 5.135 4.480 0.000 0.000 0.310 66 M C 0.065 176.341 176.300 -0.040 0.000 1.211 66 M CA -0.976 54.288 55.300 -0.059 0.000 0.947 66 M CB 1.762 34.342 32.600 -0.033 0.000 1.647 66 M HN 0.069 nan 8.290 nan 0.000 0.481 67 V N 0.789 120.676 119.914 -0.045 0.000 2.789 67 V HA 0.330 4.450 4.120 0.000 0.000 0.311 67 V C -0.745 175.340 176.094 -0.016 0.000 1.073 67 V CA -0.760 61.522 62.300 -0.029 0.000 0.921 67 V CB 2.226 34.027 31.823 -0.037 0.000 1.009 67 V HN 0.713 nan 8.190 nan 0.000 0.426 68 E N 2.439 122.635 120.200 -0.007 0.000 1.993 68 E HA 0.380 4.730 4.350 0.000 0.000 0.271 68 E C -0.593 176.002 176.600 -0.008 0.000 1.008 68 E CA -0.075 56.326 56.400 0.001 0.000 0.814 68 E CB 1.060 30.765 29.700 0.008 0.000 1.098 68 E HN 0.454 nan 8.360 nan 0.000 0.407 69 V N 6.038 125.946 119.914 -0.011 0.000 2.508 69 V HA 0.152 4.272 4.120 0.000 0.000 0.281 69 V C -1.845 174.237 176.094 -0.021 0.000 1.041 69 V CA -1.274 61.013 62.300 -0.021 0.000 1.016 69 V CB 1.101 32.911 31.823 -0.022 0.000 0.984 69 V HN 0.566 nan 8.190 nan 0.000 0.478 70 P HA 0.269 nan 4.420 nan 0.000 0.218 70 P C -0.070 177.207 177.300 -0.039 0.000 1.793 70 P CA -0.245 62.834 63.100 -0.035 0.000 0.941 70 P CB -0.095 31.575 31.700 -0.050 0.000 1.919 71 L N 0.789 121.996 121.223 -0.026 0.000 2.543 71 L HA -0.030 4.310 4.340 0.000 0.000 0.285 71 L C 0.835 177.693 176.870 -0.020 0.000 1.236 71 L CA 0.919 55.745 54.840 -0.023 0.000 0.871 71 L CB 0.001 42.053 42.059 -0.012 0.000 1.121 71 L HN 0.217 nan 8.230 nan 0.000 0.501 72 Q N 3.809 123.597 119.800 -0.021 0.000 2.444 72 Q HA 0.157 4.497 4.340 0.000 0.000 0.251 72 Q C -0.162 175.832 176.000 -0.010 0.000 0.939 72 Q CA -0.409 55.385 55.803 -0.015 0.000 0.740 72 Q CB 1.318 30.045 28.738 -0.019 0.000 1.308 72 Q HN 0.725 nan 8.270 nan 0.000 0.461 73 N N 1.675 120.371 118.700 -0.006 0.000 2.741 73 N HA -0.277 4.463 4.740 0.000 0.000 0.250 73 N C 0.526 176.034 175.510 -0.004 0.000 1.115 73 N CA 0.551 53.599 53.050 -0.003 0.000 0.724 73 N CB -0.477 38.009 38.487 -0.002 0.000 1.090 73 N HN 1.086 nan 8.380 nan 0.000 0.558 74 G N -2.068 106.728 108.800 -0.006 0.000 2.157 74 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 74 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 74 G C 0.095 174.989 174.900 -0.010 0.000 0.979 74 G CA 1.047 46.144 45.100 -0.006 0.000 0.650 74 G HN 0.649 nan 8.290 nan 0.000 0.529 75 T N -0.976 113.569 114.554 -0.015 0.000 2.604 75 T HA 0.748 5.098 4.350 0.000 0.000 0.267 75 T C -0.416 174.263 174.700 -0.035 0.000 0.923 75 T CA -0.383 61.705 62.100 -0.020 0.000 1.077 75 T CB 1.211 70.071 68.868 -0.014 0.000 1.392 75 T HN 0.369 nan 8.240 nan 0.000 0.531 76 I N 2.463 123.006 120.570 -0.045 0.000 2.460 76 I HA 0.349 4.519 4.170 0.000 0.000 0.298 76 I C -1.292 174.759 176.117 -0.110 0.000 0.989 76 I CA -2.596 58.652 61.300 -0.086 0.000 1.173 76 I CB 2.576 40.519 38.000 -0.094 0.000 1.338 76 I HN 0.529 nan 8.210 nan 0.000 0.456 77 P HA -0.155 nan 4.420 nan 0.000 0.220 77 P C -0.662 176.556 177.300 -0.135 0.000 1.144 77 P CA 1.619 64.610 63.100 -0.182 0.000 0.800 77 P CB -0.230 31.315 31.700 -0.258 0.000 0.772 78 H N -4.794 114.278 119.070 0.003 0.000 2.938 78 H HA 0.395 4.951 4.556 0.000 0.000 0.273 78 H C -1.126 174.204 175.328 0.003 0.000 1.380 78 H CA -1.407 54.643 56.048 0.003 0.000 1.314 78 H CB -0.539 29.225 29.762 0.003 0.000 1.880 78 H HN -0.262 nan 8.280 nan 0.000 0.489 79 E N 1.605 121.938 120.200 0.223 0.000 2.398 79 E HA 0.490 4.840 4.350 0.000 0.000 0.263 79 E C -0.038 176.682 176.600 0.200 0.000 1.046 79 E CA -0.200 56.288 56.400 0.147 0.000 0.908 79 E CB 0.667 30.414 29.700 0.078 0.000 0.963 79 E HN 0.770 nan 8.360 nan 0.000 0.431 80 I N -3.082 117.567 120.570 0.132 0.000 2.842 80 I HA 0.516 4.686 4.170 0.000 0.000 0.297 80 I C -1.247 174.909 176.117 0.065 0.000 1.380 80 I CA -0.879 60.488 61.300 0.112 0.000 1.018 80 I CB 2.313 40.412 38.000 0.165 0.000 1.311 80 I HN 0.417 nan 8.210 nan 0.000 0.439 81 E N 3.271 123.501 120.200 0.050 0.000 2.256 81 E HA 0.842 5.192 4.350 0.000 0.000 0.267 81 E C -1.550 175.077 176.600 0.044 0.000 0.892 81 E CA -1.181 55.243 56.400 0.040 0.000 0.775 81 E CB 3.041 32.760 29.700 0.031 0.000 1.207 81 E HN 0.504 nan 8.360 nan 0.000 0.420 82 V N 2.434 122.378 119.914 0.049 0.000 2.612 82 V HA 0.177 4.297 4.120 0.000 0.000 0.301 82 V C -0.967 175.178 176.094 0.084 0.000 1.059 82 V CA -0.762 61.577 62.300 0.065 0.000 0.886 82 V CB 1.938 33.803 31.823 0.070 0.000 1.007 82 V HN 0.649 nan 8.190 nan 0.000 0.426 83 E N 4.172 124.423 120.200 0.085 0.000 2.081 83 E HA 0.359 4.709 4.350 0.000 0.000 0.281 83 E C -1.302 175.384 176.600 0.144 0.000 0.986 83 E CA -0.380 56.073 56.400 0.089 0.000 0.796 83 E CB 1.643 31.368 29.700 0.042 0.000 1.085 83 E HN 0.530 nan 8.360 nan 0.000 0.398 84 F N 4.006 123.966 119.950 0.017 0.000 2.311 84 F HA 0.452 4.979 4.527 0.000 0.000 0.371 84 F C 0.665 176.477 175.800 0.021 0.000 1.083 84 F CA 0.223 58.240 58.000 0.027 0.000 1.113 84 F CB 0.208 39.242 39.000 0.057 0.000 1.349 84 F HN 0.675 nan 8.300 nan 0.000 0.470 85 G N 3.713 112.301 108.800 -0.352 0.000 2.498 85 G HA2 -0.215 3.745 3.960 0.000 0.000 0.251 85 G HA3 -0.215 3.745 3.960 0.000 0.000 0.251 85 G C 0.706 175.541 174.900 -0.108 0.000 1.170 85 G CA 0.034 44.955 45.100 -0.298 0.000 0.944 85 G HN 1.388 nan 8.290 nan 0.000 0.567 86 A N -0.176 122.603 122.820 -0.068 0.000 2.238 86 A HA 0.587 4.907 4.320 0.000 0.000 0.208 86 A C 1.342 178.929 177.584 0.005 0.000 1.177 86 A CA 1.812 53.832 52.037 -0.028 0.000 0.804 86 A CB -0.306 18.678 19.000 -0.025 0.000 0.823 86 A HN 1.564 nan 8.150 nan 0.000 0.482 87 S N 0.095 115.817 115.700 0.036 0.000 2.541 87 S HA 0.515 4.985 4.470 0.000 0.000 0.283 87 S C -0.237 174.410 174.600 0.078 0.000 1.196 87 S CA -0.575 57.665 58.200 0.066 0.000 1.062 87 S CB 1.481 64.747 63.200 0.110 0.000 1.009 87 S HN 0.422 nan 8.310 nan 0.000 0.502 88 K N 2.483 122.916 120.400 0.055 0.000 2.507 88 K HA 0.452 4.772 4.320 0.000 0.000 0.252 88 K C -1.537 175.088 176.600 0.041 0.000 0.943 88 K CA -0.571 55.746 56.287 0.051 0.000 0.808 88 K CB 0.896 33.416 32.500 0.033 0.000 1.142 88 K HN 0.435 nan 8.250 nan 0.000 0.426 89 I N 4.442 125.039 120.570 0.044 0.000 2.525 89 I HA 0.417 4.587 4.170 0.000 0.000 0.301 89 I C -0.990 175.144 176.117 0.028 0.000 0.992 89 I CA -1.028 60.290 61.300 0.029 0.000 1.162 89 I CB 1.967 39.981 38.000 0.024 0.000 1.332 89 I HN 0.384 nan 8.210 nan 0.000 0.458 90 V N 7.652 127.579 119.914 0.021 0.000 2.531 90 V HA 0.466 4.586 4.120 0.000 0.000 0.301 90 V C -0.374 175.731 176.094 0.020 0.000 1.034 90 V CA -0.616 61.697 62.300 0.023 0.000 0.865 90 V CB 2.099 33.934 31.823 0.019 0.000 0.995 90 V HN 0.445 nan 8.190 nan 0.000 0.424 91 L N 5.028 126.267 121.223 0.026 0.000 2.356 91 L HA 0.690 5.030 4.340 0.000 0.000 0.277 91 L C -0.428 176.460 176.870 0.029 0.000 0.996 91 L CA -0.508 54.345 54.840 0.021 0.000 0.822 91 L CB 1.939 44.008 42.059 0.017 0.000 1.256 91 L HN 0.548 nan 8.230 nan 0.000 0.413 92 K N 5.191 125.603 120.400 0.020 0.000 2.468 92 K HA 0.571 4.891 4.320 0.000 0.000 0.252 92 K C -2.766 173.842 176.600 0.014 0.000 0.932 92 K CA -1.607 54.695 56.287 0.025 0.000 0.794 92 K CB 3.008 35.522 32.500 0.022 0.000 1.241 92 K HN 0.163 nan 8.250 nan 0.000 0.428 93 P HA 0.290 nan 4.420 nan 0.000 0.276 93 P C -1.449 175.855 177.300 0.006 0.000 1.244 93 P CA -0.428 62.674 63.100 0.004 0.000 0.801 93 P CB 1.572 33.274 31.700 0.002 0.000 1.006 94 A N 0.804 123.625 122.820 0.002 0.000 2.572 94 A HA 0.678 4.998 4.320 0.000 0.000 0.295 94 A C -0.375 177.210 177.584 0.002 0.000 1.072 94 A CA -0.670 51.369 52.037 0.003 0.000 0.691 94 A CB 1.149 20.151 19.000 0.003 0.000 1.291 94 A HN 0.589 nan 8.150 nan 0.000 0.404 95 A N 1.541 124.363 122.820 0.003 0.000 2.409 95 A HA 0.605 4.925 4.320 0.000 0.000 0.246 95 A C -2.402 175.183 177.584 0.001 0.000 1.099 95 A CA -0.738 51.300 52.037 0.002 0.000 0.789 95 A CB -0.806 18.196 19.000 0.003 0.000 1.053 95 A HN 0.537 nan 8.150 nan 0.000 0.503 96 P HA 0.351 nan 4.420 nan 0.000 0.272 96 P C 0.872 178.173 177.300 0.001 0.000 1.230 96 P CA 1.476 64.576 63.100 0.001 0.000 0.788 96 P CB 0.652 32.353 31.700 0.001 0.000 0.949 97 G N 0.494 109.295 108.800 0.001 0.000 2.176 97 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 97 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 97 G C 1.057 175.958 174.900 0.001 0.000 0.979 97 G CA 0.703 45.803 45.100 0.001 0.000 0.641 97 G HN 0.498 nan 8.290 nan 0.000 0.530 98 T N -0.008 114.547 114.554 0.001 0.000 2.852 98 T HA 0.452 4.802 4.350 0.000 0.000 0.256 98 T C 1.825 176.526 174.700 0.001 0.000 1.038 98 T CA 2.240 64.341 62.100 0.001 0.000 1.141 98 T CB -0.239 68.630 68.868 0.001 0.000 0.869 98 T HN 2.194 nan 8.240 nan 0.000 0.439 99 G N 0.347 109.148 108.800 0.000 0.000 2.582 99 G HA2 -0.140 3.820 3.960 0.000 0.000 0.222 99 G HA3 -0.140 3.820 3.960 0.000 0.000 0.222 99 G C -0.767 174.132 174.900 -0.001 0.000 1.311 99 G CA -0.541 44.559 45.100 -0.000 0.000 0.915 99 G HN 0.456 nan 8.290 nan 0.000 0.528 100 V N 1.001 120.915 119.914 -0.001 0.000 2.257 100 V HA 0.451 4.571 4.120 0.000 0.000 0.269 100 V C 0.640 176.733 176.094 -0.002 0.000 1.040 100 V CA -0.339 61.960 62.300 -0.002 0.000 0.813 100 V CB 0.918 32.739 31.823 -0.003 0.000 1.065 100 V HN 0.578 nan 8.190 nan 0.000 0.457 101 I N 4.689 125.258 120.570 -0.001 0.000 2.276 101 I HA 0.684 4.854 4.170 0.000 0.000 0.290 101 I C 0.549 176.665 176.117 -0.001 0.000 1.109 101 I CA 0.244 61.543 61.300 -0.001 0.000 1.229 101 I CB 0.408 38.409 38.000 0.001 0.000 1.452 101 I HN 0.696 nan 8.210 nan 0.000 0.497 102 A N 4.210 127.028 122.820 -0.002 0.000 2.568 102 A HA 0.832 5.152 4.320 0.000 0.000 0.291 102 A C -0.282 177.300 177.584 -0.004 0.000 1.159 102 A CA -0.559 51.476 52.037 -0.003 0.000 0.679 102 A CB 0.747 19.743 19.000 -0.005 0.000 1.285 102 A HN 0.541 nan 8.150 nan 0.000 0.428 103 G N -1.040 107.757 108.800 -0.006 0.000 2.476 103 G HA2 0.572 4.532 3.960 0.000 0.000 0.269 103 G HA3 0.572 4.532 3.960 0.000 0.000 0.269 103 G C 1.098 175.992 174.900 -0.010 0.000 1.195 103 G CA 0.480 45.575 45.100 -0.007 0.000 0.843 103 G HN 1.819 nan 8.290 nan 0.000 0.545 104 A N 1.432 124.247 122.820 -0.009 0.000 1.971 104 A HA -0.122 4.198 4.320 0.000 0.000 0.222 104 A C 2.479 180.054 177.584 -0.014 0.000 1.182 104 A CA 2.221 54.253 52.037 -0.009 0.000 0.649 104 A CB -0.527 18.469 19.000 -0.007 0.000 0.818 104 A HN 0.578 nan 8.150 nan 0.000 0.458 105 V N 0.086 119.988 119.914 -0.020 0.000 2.229 105 V HA -0.139 3.981 4.120 0.000 0.000 0.243 105 V C 0.023 176.099 176.094 -0.030 0.000 1.042 105 V CA 2.297 64.578 62.300 -0.031 0.000 1.000 105 V CB -1.608 30.188 31.823 -0.045 0.000 0.637 105 V HN 0.354 nan 8.190 nan 0.000 0.446 106 P HA -0.211 nan 4.420 nan 0.000 0.217 106 P C 1.671 178.960 177.300 -0.019 0.000 1.151 106 P CA 1.703 64.789 63.100 -0.023 0.000 0.849 106 P CB -0.118 31.573 31.700 -0.016 0.000 0.787 107 R N 0.147 120.638 120.500 -0.015 0.000 2.147 107 R HA -0.219 4.121 4.340 0.000 0.000 0.225 107 R C 2.129 178.422 176.300 -0.013 0.000 1.120 107 R CA 2.329 58.422 56.100 -0.011 0.000 0.891 107 R CB -1.329 28.966 30.300 -0.008 0.000 0.822 107 R HN 0.036 nan 8.270 nan 0.000 0.433 108 A N 1.008 123.820 122.820 -0.012 0.000 1.923 108 A HA -0.281 4.039 4.320 0.000 0.000 0.222 108 A C 2.313 179.886 177.584 -0.017 0.000 1.258 108 A CA 2.408 54.438 52.037 -0.012 0.000 0.670 108 A CB -0.991 18.003 19.000 -0.011 0.000 0.834 108 A HN 0.541 nan 8.150 nan 0.000 0.470 109 I N -0.679 119.877 120.570 -0.023 0.000 2.076 109 I HA -0.299 3.871 4.170 0.000 0.000 0.237 109 I C 2.447 178.549 176.117 -0.025 0.000 1.059 109 I CA 1.656 62.940 61.300 -0.028 0.000 1.317 109 I CB -0.489 37.493 38.000 -0.031 0.000 1.037 109 I HN 0.322 nan 8.210 nan 0.000 0.398 110 L N 0.285 121.495 121.223 -0.021 0.000 2.129 110 L HA -0.258 4.082 4.340 0.000 0.000 0.212 110 L C 2.550 179.412 176.870 -0.013 0.000 1.087 110 L CA 1.432 56.261 54.840 -0.018 0.000 0.757 110 L CB -0.638 41.412 42.059 -0.015 0.000 0.896 110 L HN 0.369 nan 8.230 nan 0.000 0.434 111 E N 0.170 120.364 120.200 -0.011 0.000 2.005 111 E HA -0.164 4.186 4.350 0.000 0.000 0.191 111 E C 2.149 178.746 176.600 -0.004 0.000 0.987 111 E CA 0.934 57.331 56.400 -0.005 0.000 0.814 111 E CB -0.223 29.475 29.700 -0.003 0.000 0.772 111 E HN 0.442 nan 8.360 nan 0.000 0.453 112 L N 0.861 122.080 121.223 -0.007 0.000 2.549 112 L HA -0.084 4.256 4.340 0.000 0.000 0.230 112 L C 2.304 179.167 176.870 -0.012 0.000 1.162 112 L CA 0.391 55.228 54.840 -0.006 0.000 0.834 112 L CB -0.673 41.374 42.059 -0.020 0.000 0.947 112 L HN 0.118 nan 8.230 nan 0.000 0.452 113 A N 0.193 123.004 122.820 -0.016 0.000 2.168 113 A HA 0.205 4.525 4.320 0.000 0.000 0.215 113 A C 1.935 179.516 177.584 -0.005 0.000 1.152 113 A CA 0.973 52.999 52.037 -0.018 0.000 0.716 113 A CB -0.370 18.617 19.000 -0.022 0.000 0.794 113 A HN 0.547 nan 8.150 nan 0.000 0.465 114 G N -1.825 106.976 108.800 0.001 0.000 2.141 114 G HA2 -0.187 3.773 3.960 0.000 0.000 0.242 114 G HA3 -0.187 3.773 3.960 0.000 0.000 0.242 114 G C 0.197 175.097 174.900 0.001 0.000 0.982 114 G CA 0.125 45.229 45.100 0.008 0.000 0.662 114 G HN 0.750 nan 8.290 nan 0.000 0.527 115 V N -0.108 119.803 119.914 -0.005 0.000 2.881 115 V HA 0.692 4.812 4.120 0.000 0.000 0.303 115 V C 1.313 177.404 176.094 -0.005 0.000 1.070 115 V CA 1.126 63.421 62.300 -0.009 0.000 1.074 115 V CB 1.624 33.440 31.823 -0.013 0.000 1.012 115 V HN 0.345 nan 8.190 nan 0.000 0.482 116 T N 0.549 115.100 114.554 -0.005 0.000 3.186 116 T HA 0.189 4.539 4.350 0.000 0.000 0.292 116 T C -0.300 174.398 174.700 -0.003 0.000 0.915 116 T CA 0.018 62.116 62.100 -0.003 0.000 0.902 116 T CB -0.098 68.769 68.868 -0.001 0.000 1.192 116 T HN 0.802 nan 8.240 nan 0.000 0.563 117 D N 1.728 122.125 120.400 -0.005 0.000 2.354 117 D HA 0.379 5.019 4.640 0.000 0.000 0.230 117 D C -0.985 175.312 176.300 -0.005 0.000 1.361 117 D CA -0.145 53.852 54.000 -0.004 0.000 0.992 117 D CB 1.536 42.334 40.800 -0.003 0.000 1.409 117 D HN 0.429 nan 8.370 nan 0.000 0.573 118 I N -0.194 120.374 120.570 -0.004 0.000 2.913 118 I HA 0.435 4.605 4.170 0.000 0.000 0.302 118 I C -0.847 175.270 176.117 -0.000 0.000 1.246 118 I CA -1.033 60.265 61.300 -0.003 0.000 1.010 118 I CB 2.572 40.569 38.000 -0.006 0.000 1.259 118 I HN -0.007 nan 8.210 nan 0.000 0.434 119 L N 2.977 124.202 121.223 0.003 0.000 2.282 119 L HA 0.590 4.930 4.340 0.000 0.000 0.288 119 L C -0.099 176.774 176.870 0.005 0.000 1.033 119 L CA -0.118 54.724 54.840 0.004 0.000 0.807 119 L CB 1.804 43.867 42.059 0.007 0.000 1.209 119 L HN 0.675 nan 8.230 nan 0.000 0.423 120 T N 2.084 116.641 114.554 0.004 0.000 2.926 120 T HA 0.666 5.016 4.350 0.000 0.000 0.289 120 T C -1.114 173.589 174.700 0.005 0.000 1.054 120 T CA -0.676 61.427 62.100 0.004 0.000 1.015 120 T CB 1.978 70.847 68.868 0.001 0.000 1.167 120 T HN 0.329 nan 8.240 nan 0.000 0.526 121 K N 1.880 122.284 120.400 0.006 0.000 2.578 121 K HA 0.229 4.549 4.320 0.000 0.000 0.263 121 K C -1.616 174.989 176.600 0.008 0.000 0.973 121 K CA -0.199 56.092 56.287 0.007 0.000 0.909 121 K CB 1.088 33.593 32.500 0.008 0.000 1.326 121 K HN 0.561 nan 8.250 nan 0.000 0.440 122 E N 3.950 124.154 120.200 0.006 0.000 2.229 122 E HA 0.428 4.778 4.350 0.000 0.000 0.283 122 E C -0.546 176.059 176.600 0.009 0.000 1.030 122 E CA -0.485 55.920 56.400 0.007 0.000 0.836 122 E CB 0.923 30.625 29.700 0.002 0.000 1.068 122 E HN 0.385 nan 8.360 nan 0.000 0.401 123 L N 2.373 123.604 121.223 0.013 0.000 2.388 123 L HA 0.585 4.925 4.340 0.000 0.000 0.264 123 L C 0.594 177.472 176.870 0.013 0.000 0.998 123 L CA -0.534 54.313 54.840 0.012 0.000 0.817 123 L CB 1.889 43.955 42.059 0.012 0.000 1.338 123 L HN 0.870 nan 8.230 nan 0.000 0.414 124 G N 1.437 110.242 108.800 0.009 0.000 2.553 124 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 124 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 124 G C -0.044 174.860 174.900 0.007 0.000 1.277 124 G CA -0.014 45.090 45.100 0.007 0.000 0.910 124 G HN 0.790 nan 8.290 nan 0.000 0.576 125 S N 0.424 116.128 115.700 0.006 0.000 2.670 125 S HA 0.179 4.649 4.470 0.000 0.000 0.308 125 S C 1.402 176.006 174.600 0.008 0.000 1.232 125 S CA 0.829 59.032 58.200 0.005 0.000 1.126 125 S CB -0.063 63.139 63.200 0.003 0.000 0.897 125 S HN 0.620 nan 8.310 nan 0.000 0.508 126 R N 3.727 124.228 120.500 0.001 0.000 2.547 126 R HA 0.101 4.441 4.340 0.000 0.000 0.258 126 R C 0.470 176.763 176.300 -0.012 0.000 1.115 126 R CA -0.241 55.857 56.100 -0.003 0.000 1.152 126 R CB -0.308 29.990 30.300 -0.004 0.000 1.221 126 R HN 0.607 nan 8.270 nan 0.000 0.539 127 N N 2.586 121.279 118.700 -0.013 0.000 2.438 127 N HA -0.018 4.722 4.740 0.000 0.000 0.267 127 N C -1.486 173.988 175.510 -0.059 0.000 1.222 127 N CA -1.245 51.787 53.050 -0.031 0.000 0.930 127 N CB 1.210 39.679 38.487 -0.030 0.000 1.083 127 N HN -0.002 nan 8.380 nan 0.000 0.476 128 P HA -0.234 nan 4.420 nan 0.000 0.216 128 P C 1.657 178.841 177.300 -0.193 0.000 1.167 128 P CA 1.527 64.565 63.100 -0.103 0.000 0.914 128 P CB 0.209 31.861 31.700 -0.080 0.000 0.793 129 I N -0.462 119.949 120.570 -0.265 0.000 2.208 129 I HA -0.241 3.929 4.170 0.000 0.000 0.245 129 I C 2.302 178.133 176.117 -0.476 0.000 1.097 129 I CA 1.588 62.592 61.300 -0.493 0.000 1.363 129 I CB -0.853 36.790 38.000 -0.595 0.000 1.051 129 I HN -0.011 nan 8.210 nan 0.000 0.413 130 N N 0.708 119.310 118.700 -0.163 0.000 2.250 130 N HA -0.064 4.676 4.740 0.000 0.000 0.181 130 N C 1.889 177.424 175.510 0.041 0.000 1.017 130 N CA 1.000 54.114 53.050 0.106 0.000 0.866 130 N CB -0.045 38.582 38.487 0.233 0.000 0.985 130 N HN 0.222 nan 8.380 nan 0.000 0.429 131 I N 1.777 122.324 120.570 -0.039 0.000 2.226 131 I HA -0.182 3.988 4.170 0.000 0.000 0.245 131 I C 2.309 178.367 176.117 -0.098 0.000 1.100 131 I CA 0.588 61.867 61.300 -0.035 0.000 1.374 131 I CB -1.347 36.629 38.000 -0.039 0.000 1.057 131 I HN -0.007 nan 8.210 nan 0.000 0.413 132 A N 0.558 123.261 122.820 -0.194 0.000 1.842 132 A HA -0.282 4.038 4.320 0.000 0.000 0.217 132 A C 2.343 179.822 177.584 -0.174 0.000 1.206 132 A CA 1.892 53.800 52.037 -0.217 0.000 0.630 132 A CB -1.536 17.250 19.000 -0.357 0.000 0.839 132 A HN 0.468 nan 8.150 nan 0.000 0.447 133 Y N -0.304 119.767 120.300 -0.382 0.000 2.241 133 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 133 Y C 2.954 178.521 175.900 -0.554 0.000 1.166 133 Y CA 0.382 58.083 58.100 -0.665 0.000 1.203 133 Y CB -0.322 37.271 38.460 -1.446 0.000 0.977 133 Y HN 0.439 nan 8.280 nan 0.000 0.529 134 A N 0.215 122.926 122.820 -0.183 0.000 1.858 134 A HA -0.208 4.112 4.320 0.000 0.000 0.216 134 A C 2.232 179.805 177.584 -0.019 0.000 1.190 134 A CA 2.269 54.302 52.037 -0.007 0.000 0.617 134 A CB -1.277 17.771 19.000 0.080 0.000 0.827 134 A HN 0.375 nan 8.150 nan 0.000 0.443 135 T N 0.360 114.896 114.554 -0.031 0.000 2.580 135 T HA -0.229 4.121 4.350 0.000 0.000 0.265 135 T C 2.007 176.690 174.700 -0.028 0.000 1.063 135 T CA 1.923 64.009 62.100 -0.024 0.000 1.170 135 T CB -0.354 68.495 68.868 -0.031 0.000 0.863 135 T HN 0.290 nan 8.240 nan 0.000 0.418 136 M N 1.108 120.684 119.600 -0.039 0.000 2.113 136 M HA -0.148 4.332 4.480 0.000 0.000 0.255 136 M C 2.332 178.605 176.300 -0.045 0.000 1.073 136 M CA 1.639 56.914 55.300 -0.042 0.000 1.091 136 M CB -1.314 31.260 32.600 -0.043 0.000 1.309 136 M HN 0.209 nan 8.290 nan 0.000 0.407 137 E N -0.054 120.112 120.200 -0.055 0.000 2.038 137 E HA -0.140 4.210 4.350 0.000 0.000 0.195 137 E C 2.070 178.669 176.600 -0.001 0.000 1.000 137 E CA 1.649 58.032 56.400 -0.028 0.000 0.803 137 E CB -0.345 29.354 29.700 -0.002 0.000 0.750 137 E HN 0.490 nan 8.360 nan 0.000 0.448 138 A N 1.390 124.215 122.820 0.007 0.000 1.884 138 A HA -0.237 4.083 4.320 0.000 0.000 0.219 138 A C 2.500 180.089 177.584 0.009 0.000 1.197 138 A CA 1.952 54.000 52.037 0.019 0.000 0.637 138 A CB -1.045 17.966 19.000 0.018 0.000 0.827 138 A HN 0.272 nan 8.150 nan 0.000 0.450 139 L N -1.348 119.869 121.223 -0.009 0.000 1.990 139 L HA -0.268 4.072 4.340 0.000 0.000 0.213 139 L C 2.897 179.758 176.870 -0.015 0.000 1.072 139 L CA 1.895 56.723 54.840 -0.020 0.000 0.755 139 L CB -0.636 41.407 42.059 -0.027 0.000 0.889 139 L HN 0.392 nan 8.230 nan 0.000 0.432 140 R N -0.023 120.469 120.500 -0.013 0.000 2.113 140 R HA -0.245 4.095 4.340 0.000 0.000 0.244 140 R C 2.217 178.522 176.300 0.008 0.000 1.142 140 R CA 1.928 58.024 56.100 -0.008 0.000 0.953 140 R CB -0.437 29.856 30.300 -0.013 0.000 0.860 140 R HN 0.578 nan 8.270 nan 0.000 0.438 141 Q N 0.424 120.238 119.800 0.023 0.000 2.369 141 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 141 Q C 0.470 176.519 176.000 0.083 0.000 0.963 141 Q CA 0.114 55.947 55.803 0.050 0.000 0.894 141 Q CB 0.005 28.778 28.738 0.059 0.000 0.965 141 Q HN 0.334 nan 8.270 nan 0.000 0.475 142 L N 2.379 123.627 121.223 0.042 0.000 2.559 142 L HA -0.060 4.280 4.340 0.000 0.000 0.282 142 L C 0.360 177.244 176.870 0.023 0.000 1.232 142 L CA 0.526 55.351 54.840 -0.025 0.000 0.885 142 L CB 0.043 42.023 42.059 -0.132 0.000 1.131 142 L HN 0.080 nan 8.230 nan 0.000 0.498 143 R N 1.612 122.181 120.500 0.115 0.000 2.795 143 R HA 0.541 4.881 4.340 0.000 0.000 0.275 143 R C -0.696 175.660 176.300 0.094 0.000 0.981 143 R CA -0.782 55.395 56.100 0.130 0.000 0.917 143 R CB 1.962 32.370 30.300 0.180 0.000 1.202 143 R HN 0.453 nan 8.270 nan 0.000 0.469 144 T N 1.266 115.853 114.554 0.056 0.000 2.929 144 T HA 0.223 4.573 4.350 0.000 0.000 0.284 144 T C 1.295 176.029 174.700 0.056 0.000 1.014 144 T CA -0.656 61.469 62.100 0.042 0.000 1.051 144 T CB 1.919 70.797 68.868 0.017 0.000 1.028 144 T HN 0.422 nan 8.240 nan 0.000 0.485 145 K N 1.335 121.767 120.400 0.052 0.000 2.281 145 K HA -0.140 4.180 4.320 0.000 0.000 0.203 145 K C 2.134 178.751 176.600 0.029 0.000 1.046 145 K CA 1.223 57.536 56.287 0.043 0.000 0.938 145 K CB -0.272 32.248 32.500 0.035 0.000 0.737 145 K HN 0.654 nan 8.250 nan 0.000 0.458 146 A N 1.928 124.763 122.820 0.025 0.000 1.845 146 A HA -0.219 4.101 4.320 0.000 0.000 0.215 146 A C 1.668 179.264 177.584 0.020 0.000 1.195 146 A CA 1.998 54.045 52.037 0.018 0.000 0.616 146 A CB -0.687 18.322 19.000 0.015 0.000 0.832 146 A HN 0.390 nan 8.150 nan 0.000 0.443 147 D N 0.021 120.436 120.400 0.024 0.000 2.103 147 D HA -0.155 4.485 4.640 0.000 0.000 0.190 147 D C 2.137 178.452 176.300 0.025 0.000 0.997 147 D CA 1.894 55.909 54.000 0.025 0.000 0.833 147 D CB -0.882 39.937 40.800 0.032 0.000 0.961 147 D HN 0.225 nan 8.370 nan 0.000 0.447 148 V N 1.449 121.382 119.914 0.031 0.000 2.324 148 V HA -0.263 3.857 4.120 0.000 0.000 0.250 148 V C 2.531 178.634 176.094 0.015 0.000 1.060 148 V CA 2.061 64.375 62.300 0.023 0.000 1.042 148 V CB -0.664 31.174 31.823 0.025 0.000 0.650 148 V HN 0.262 nan 8.190 nan 0.000 0.450 149 E N 0.054 120.263 120.200 0.016 0.000 2.085 149 E HA -0.277 4.073 4.350 0.000 0.000 0.194 149 E C 2.523 179.129 176.600 0.010 0.000 0.994 149 E CA 1.181 57.588 56.400 0.012 0.000 0.801 149 E CB -0.069 29.638 29.700 0.012 0.000 0.743 149 E HN 0.322 nan 8.360 nan 0.000 0.453 150 R N 0.548 121.055 120.500 0.012 0.000 2.080 150 R HA -0.109 4.231 4.340 0.000 0.000 0.236 150 R C 2.561 178.866 176.300 0.009 0.000 1.137 150 R CA 1.150 57.256 56.100 0.010 0.000 0.943 150 R CB -0.952 29.355 30.300 0.011 0.000 0.846 150 R HN 0.344 nan 8.270 nan 0.000 0.431 151 L N 0.302 121.531 121.223 0.010 0.000 2.131 151 L HA -0.130 4.210 4.340 0.000 0.000 0.210 151 L C 1.781 178.654 176.870 0.005 0.000 1.092 151 L CA 1.322 56.166 54.840 0.008 0.000 0.759 151 L CB -0.287 41.777 42.059 0.008 0.000 0.903 151 L HN 0.125 nan 8.230 nan 0.000 0.435 152 R N -0.666 119.837 120.500 0.005 0.000 2.426 152 R HA 0.100 4.440 4.340 0.000 0.000 0.263 152 R C 1.004 177.306 176.300 0.003 0.000 0.961 152 R CA -0.242 55.860 56.100 0.003 0.000 1.086 152 R CB 0.177 30.478 30.300 0.002 0.000 1.186 152 R HN 0.204 nan 8.270 nan 0.000 0.537 153 K N 1.127 121.529 120.400 0.004 0.000 3.063 153 K HA 0.168 4.488 4.320 0.000 0.000 0.353 153 K C 0.980 177.582 176.600 0.003 0.000 1.008 153 K CA 0.967 57.257 56.287 0.004 0.000 1.228 153 K CB -0.349 32.153 32.500 0.005 0.000 1.165 153 K HN 0.236 nan 8.250 nan 0.000 0.495 154 G N 0.000 108.802 108.800 0.003 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.101 45.100 0.002 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925