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 3n59_1_D DATA FIRST_RESID 2 DATA SEQUENCE ELIVNVINGP NLGRLGRXXX XXYGGTTHDE LVALIEREAA ELGLKAVVRQ DATA SEQUENCE SDSEAQLLDW IHQAADAAEP VILNAGGLTH TSVALRDACA ELSAPLIEVH DATA SEQUENCE ISNVHAREEF RRHSYLSPIA TGVIVGLGIQ GYLLALRYLA EHV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.002 0.000 1.382 2 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 2 E CB 0.000 nan 29.700 nan 0.000 0.812 3 L N 1.459 122.681 121.223 -0.002 0.000 2.433 3 L HA 0.759 5.099 4.340 -0.000 0.000 0.284 3 L C 0.615 177.485 176.870 0.001 0.000 1.120 3 L CA -0.162 54.679 54.840 0.001 0.000 0.879 3 L CB -1.214 40.846 42.059 0.002 0.000 1.232 3 L HN 0.523 nan 8.230 nan 0.000 0.454 4 I N 3.463 124.034 120.570 0.001 0.000 2.395 4 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 4 I C -0.104 176.014 176.117 0.001 0.000 1.023 4 I CA -0.553 60.744 61.300 -0.004 0.000 1.350 4 I CB 1.510 39.506 38.000 -0.007 0.000 1.409 4 I HN 0.432 nan 8.210 nan 0.000 0.507 5 V N 6.585 126.496 119.914 -0.004 0.000 2.444 5 V HA 0.296 4.416 4.120 -0.000 0.000 0.294 5 V C -0.143 175.942 176.094 -0.016 0.000 1.022 5 V CA -0.889 61.413 62.300 0.003 0.000 0.850 5 V CB 1.684 33.517 31.823 0.017 0.000 0.992 5 V HN 0.634 nan 8.190 nan 0.000 0.426 6 N N 3.430 122.120 118.700 -0.015 0.000 2.422 6 N HA 0.365 5.105 4.740 -0.000 0.000 0.264 6 N C -0.745 174.750 175.510 -0.025 0.000 1.063 6 N CA -0.164 52.859 53.050 -0.044 0.000 0.959 6 N CB 2.226 40.688 38.487 -0.042 0.000 1.087 6 N HN 0.381 nan 8.380 nan 0.000 0.483 7 V N 4.650 124.535 119.914 -0.047 0.000 2.328 7 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 7 V C 0.274 176.353 176.094 -0.025 0.000 1.021 7 V CA -0.565 61.735 62.300 0.000 0.000 0.838 7 V CB 0.644 32.467 31.823 0.000 0.000 0.999 7 V HN 0.470 nan 8.190 nan 0.000 0.447 8 I N 5.124 125.716 120.570 0.036 0.000 2.389 8 I HA 0.462 4.632 4.170 -0.000 0.000 0.288 8 I C -0.272 175.926 176.117 0.134 0.000 0.999 8 I CA -0.357 60.980 61.300 0.062 0.000 1.129 8 I CB 1.550 39.618 38.000 0.113 0.000 1.288 8 I HN 0.463 nan 8.210 nan 0.000 0.444 9 N N 4.432 123.230 118.700 0.164 0.000 2.400 9 N HA 0.455 5.195 4.740 -0.000 0.000 0.288 9 N C 0.131 175.733 175.510 0.153 0.000 1.024 9 N CA -0.182 52.979 53.050 0.184 0.000 0.894 9 N CB 2.349 40.993 38.487 0.261 0.000 1.173 9 N HN 0.762 nan 8.380 nan 0.000 0.487 10 G N 1.592 110.456 108.800 0.107 0.000 2.509 10 G HA2 0.348 4.308 3.960 -0.000 0.000 0.269 10 G HA3 0.348 4.308 3.960 -0.000 0.000 0.269 10 G C -2.535 172.398 174.900 0.055 0.000 1.416 10 G CA -1.001 44.144 45.100 0.074 0.000 1.052 10 G HN 0.293 nan 8.290 nan 0.000 0.542 11 P HA 0.101 nan 4.420 nan 0.000 0.265 11 P C -0.014 177.310 177.300 0.041 0.000 1.187 11 P CA 0.649 63.767 63.100 0.029 0.000 0.766 11 P CB 0.287 32.004 31.700 0.027 0.000 0.820 12 N N -0.121 118.596 118.700 0.028 0.000 2.972 12 N HA -0.213 4.527 4.740 -0.000 0.000 0.225 12 N C 0.526 176.064 175.510 0.046 0.000 0.883 12 N CA 0.450 53.521 53.050 0.037 0.000 1.010 12 N CB -1.917 36.602 38.487 0.054 0.000 1.052 12 N HN 0.304 nan 8.380 nan 0.000 0.598 13 L N 0.108 121.359 121.223 0.048 0.000 2.395 13 L HA 0.109 4.449 4.340 -0.000 0.000 0.218 13 L C 2.433 179.331 176.870 0.047 0.000 1.130 13 L CA 1.109 56.004 54.840 0.092 0.000 0.826 13 L CB -0.131 42.018 42.059 0.150 0.000 0.941 13 L HN 0.414 nan 8.230 nan 0.000 0.451 14 G N -0.539 108.199 108.800 -0.102 0.000 2.598 14 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.215 14 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.215 14 G C 1.486 176.374 174.900 -0.020 0.000 1.131 14 G CA 0.012 45.004 45.100 -0.180 0.000 0.785 14 G HN 0.162 nan 8.290 nan 0.000 0.539 15 R N -0.153 120.358 120.500 0.018 0.000 2.388 15 R HA 0.262 4.602 4.340 -0.000 0.000 0.247 15 R C 0.281 176.613 176.300 0.053 0.000 0.931 15 R CA -0.390 55.730 56.100 0.033 0.000 1.082 15 R CB -0.218 30.099 30.300 0.029 0.000 1.135 15 R HN 0.302 nan 8.270 nan 0.000 0.525 16 L N 0.693 121.964 121.223 0.079 0.000 2.499 16 L HA 0.050 4.390 4.340 -0.000 0.000 0.273 16 L C 1.225 178.129 176.870 0.057 0.000 1.195 16 L CA 0.928 55.815 54.840 0.078 0.000 0.882 16 L CB 0.412 42.530 42.059 0.097 0.000 1.133 16 L HN 0.500 nan 8.230 nan 0.000 0.483 17 G N 2.572 111.399 108.800 0.045 0.000 2.132 17 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.234 17 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.234 17 G C 0.058 174.975 174.900 0.029 0.000 0.989 17 G CA 0.305 45.425 45.100 0.033 0.000 0.676 17 G HN 0.807 nan 8.290 nan 0.000 0.522 25 G N -0.350 108.469 108.800 0.032 0.000 2.510 25 G HA2 0.499 4.459 3.960 -0.000 0.000 0.280 25 G HA3 0.499 4.459 3.960 -0.000 0.000 0.280 25 G C 1.178 176.093 174.900 0.026 0.000 1.386 25 G CA -0.102 45.017 45.100 0.032 0.000 1.047 25 G HN 1.525 nan 8.290 nan 0.000 0.527 26 G N -2.144 106.670 108.800 0.024 0.000 2.512 26 G HA2 0.219 4.179 3.960 -0.000 0.000 0.193 26 G HA3 0.219 4.179 3.960 -0.000 0.000 0.193 26 G C 0.411 175.319 174.900 0.014 0.000 1.278 26 G CA 0.306 45.417 45.100 0.018 0.000 0.722 26 G HN 0.696 nan 8.290 nan 0.000 0.925 27 T N 2.816 117.378 114.554 0.012 0.000 2.779 27 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 27 T C 0.847 175.550 174.700 0.005 0.000 0.938 27 T CA 0.285 62.386 62.100 0.000 0.000 1.119 27 T CB 1.182 70.043 68.868 -0.011 0.000 0.891 27 T HN 0.416 nan 8.240 nan 0.000 0.526 28 T N 0.351 114.907 114.554 0.004 0.000 2.788 28 T HA 0.120 4.470 4.350 -0.000 0.000 0.287 28 T C 1.292 176.002 174.700 0.016 0.000 1.007 28 T CA -0.609 61.506 62.100 0.025 0.000 1.005 28 T CB 0.674 69.558 68.868 0.027 0.000 1.012 28 T HN 0.674 nan 8.240 nan 0.000 0.530 29 H N 0.279 119.330 119.070 -0.032 0.000 2.357 29 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 29 H C 1.387 176.675 175.328 -0.066 0.000 1.082 29 H CA 2.031 58.046 56.048 -0.055 0.000 1.342 29 H CB -0.135 29.605 29.762 -0.038 0.000 1.389 29 H HN 0.679 nan 8.280 nan 0.000 0.511 30 D N 0.721 121.158 120.400 0.063 0.000 2.123 30 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 30 D C 2.111 178.373 176.300 -0.064 0.000 0.992 30 D CA 1.026 55.031 54.000 0.008 0.000 0.833 30 D CB -0.180 40.636 40.800 0.027 0.000 0.954 30 D HN 0.582 nan 8.370 nan 0.000 0.455 31 E N -0.082 120.082 120.200 -0.061 0.000 2.110 31 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 31 E C 2.057 178.582 176.600 -0.125 0.000 0.988 31 E CA 0.256 56.613 56.400 -0.072 0.000 0.804 31 E CB -0.031 29.641 29.700 -0.046 0.000 0.745 31 E HN 0.107 nan 8.360 nan 0.000 0.458 32 L N 0.601 121.704 121.223 -0.199 0.000 2.027 32 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 32 L C 2.165 178.836 176.870 -0.332 0.000 1.074 32 L CA 1.372 56.031 54.840 -0.301 0.000 0.745 32 L CB -0.426 41.365 42.059 -0.446 0.000 0.898 32 L HN -0.064 nan 8.230 nan 0.000 0.433 33 V N 0.452 120.152 119.914 -0.356 0.000 2.231 33 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 33 V C 2.840 178.836 176.094 -0.162 0.000 1.054 33 V CA 1.976 64.117 62.300 -0.264 0.000 1.015 33 V CB -1.562 30.153 31.823 -0.179 0.000 0.638 33 V HN 0.628 nan 8.190 nan 0.000 0.444 34 A N -0.607 122.140 122.820 -0.121 0.000 1.940 34 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 34 A C 2.269 179.806 177.584 -0.079 0.000 1.176 34 A CA 1.816 53.804 52.037 -0.082 0.000 0.631 34 A CB -0.534 18.430 19.000 -0.061 0.000 0.814 34 A HN 0.435 nan 8.150 nan 0.000 0.446 35 L N -0.286 120.879 121.223 -0.096 0.000 2.056 35 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 35 L C 2.336 179.161 176.870 -0.074 0.000 1.078 35 L CA 1.850 56.643 54.840 -0.078 0.000 0.749 35 L CB -0.646 41.362 42.059 -0.084 0.000 0.901 35 L HN 0.450 nan 8.230 nan 0.000 0.433 36 I N -0.070 120.435 120.570 -0.109 0.000 2.202 36 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 36 I C 2.429 178.510 176.117 -0.060 0.000 1.091 36 I CA 1.112 62.360 61.300 -0.087 0.000 1.368 36 I CB -0.202 37.715 38.000 -0.138 0.000 1.058 36 I HN 0.288 nan 8.210 nan 0.000 0.410 37 E N 0.664 120.822 120.200 -0.070 0.000 2.070 37 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 37 E C 2.372 178.951 176.600 -0.036 0.000 1.004 37 E CA 1.317 57.685 56.400 -0.052 0.000 0.805 37 E CB -0.097 29.569 29.700 -0.056 0.000 0.744 37 E HN 0.417 nan 8.360 nan 0.000 0.451 38 R N 0.414 120.893 120.500 -0.035 0.000 2.075 38 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 38 R C 2.351 178.641 176.300 -0.017 0.000 1.126 38 R CA 1.309 57.394 56.100 -0.024 0.000 0.963 38 R CB -0.175 30.110 30.300 -0.024 0.000 0.858 38 R HN 0.068 nan 8.270 nan 0.000 0.435 39 E N 0.891 121.081 120.200 -0.016 0.000 2.110 39 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 39 E C 1.791 178.391 176.600 -0.000 0.000 0.988 39 E CA 1.438 57.836 56.400 -0.005 0.000 0.804 39 E CB -0.070 29.631 29.700 0.001 0.000 0.745 39 E HN 0.337 nan 8.360 nan 0.000 0.458 40 A N 0.643 123.460 122.820 -0.005 0.000 1.898 40 A HA -0.018 4.301 4.320 -0.000 0.000 0.216 40 A C 2.420 180.001 177.584 -0.004 0.000 1.181 40 A CA 1.820 53.856 52.037 -0.001 0.000 0.620 40 A CB -0.944 18.051 19.000 -0.007 0.000 0.819 40 A HN 0.372 nan 8.150 nan 0.000 0.442 41 A N -0.569 122.245 122.820 -0.009 0.000 1.933 41 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 41 A C 2.067 179.648 177.584 -0.006 0.000 1.175 41 A CA 2.082 54.114 52.037 -0.009 0.000 0.628 41 A CB -0.753 18.239 19.000 -0.013 0.000 0.814 41 A HN 0.550 nan 8.150 nan 0.000 0.444 42 E N -0.434 119.763 120.200 -0.005 0.000 2.268 42 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 42 E C 1.426 178.026 176.600 -0.001 0.000 0.995 42 E CA 1.121 57.519 56.400 -0.003 0.000 0.836 42 E CB -0.436 29.263 29.700 -0.001 0.000 0.763 42 E HN 0.680 nan 8.360 nan 0.000 0.491 43 L N -0.853 120.371 121.223 0.001 0.000 2.667 43 L HA 0.422 4.762 4.340 -0.000 0.000 0.232 43 L C 1.739 178.608 176.870 -0.001 0.000 1.138 43 L CA 0.395 55.236 54.840 0.002 0.000 0.921 43 L CB 0.400 42.465 42.059 0.010 0.000 1.180 43 L HN 0.465 nan 8.230 nan 0.000 0.487 44 G N 0.722 109.521 108.800 -0.003 0.000 2.147 44 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 44 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 44 G C -0.062 174.836 174.900 -0.004 0.000 1.005 44 G CA 0.100 45.198 45.100 -0.005 0.000 0.713 44 G HN 0.247 nan 8.290 nan 0.000 0.515 45 L N -1.018 120.204 121.223 -0.002 0.000 2.319 45 L HA 0.715 5.055 4.340 -0.000 0.000 0.267 45 L C 0.368 177.234 176.870 -0.006 0.000 1.011 45 L CA -1.147 53.693 54.840 -0.001 0.000 0.818 45 L CB 2.040 44.103 42.059 0.006 0.000 1.316 45 L HN 0.079 nan 8.230 nan 0.000 0.432 46 K N 1.479 121.874 120.400 -0.009 0.000 2.339 46 K HA 0.692 5.012 4.320 -0.000 0.000 0.264 46 K C -1.010 175.577 176.600 -0.022 0.000 0.986 46 K CA -0.455 55.823 56.287 -0.016 0.000 0.866 46 K CB 1.613 34.103 32.500 -0.017 0.000 1.103 46 K HN 0.697 nan 8.250 nan 0.000 0.441 47 A N 3.746 126.548 122.820 -0.030 0.000 2.274 47 A HA 0.425 4.744 4.320 -0.000 0.000 0.309 47 A C -0.728 176.818 177.584 -0.062 0.000 1.226 47 A CA -0.660 51.352 52.037 -0.040 0.000 0.853 47 A CB 0.961 19.937 19.000 -0.040 0.000 1.146 47 A HN 0.484 nan 8.150 nan 0.000 0.518 48 V N 4.409 124.276 119.914 -0.078 0.000 2.311 48 V HA 0.273 4.393 4.120 -0.000 0.000 0.275 48 V C -0.210 175.792 176.094 -0.154 0.000 1.022 48 V CA -0.392 61.837 62.300 -0.117 0.000 0.830 48 V CB 1.004 32.749 31.823 -0.131 0.000 1.012 48 V HN 0.601 nan 8.190 nan 0.000 0.452 49 V N 6.497 126.320 119.914 -0.152 0.000 2.370 49 V HA 0.575 4.695 4.120 -0.000 0.000 0.279 49 V C 0.181 176.165 176.094 -0.184 0.000 1.029 49 V CA -0.582 61.625 62.300 -0.156 0.000 0.870 49 V CB 1.293 33.024 31.823 -0.152 0.000 0.984 49 V HN 0.822 nan 8.190 nan 0.000 0.451 50 R N 3.077 123.427 120.500 -0.249 0.000 2.744 50 R HA 0.638 4.978 4.340 -0.000 0.000 0.279 50 R C -1.129 175.094 176.300 -0.129 0.000 0.977 50 R CA -0.747 55.113 56.100 -0.401 0.000 0.906 50 R CB 2.391 31.953 30.300 -1.230 0.000 1.197 50 R HN 0.622 nan 8.270 nan 0.000 0.463 51 Q N 1.451 121.261 119.800 0.017 0.000 2.331 51 Q HA 0.506 4.846 4.340 -0.000 0.000 0.272 51 Q C -1.732 174.432 176.000 0.272 0.000 1.062 51 Q CA -0.283 55.582 55.803 0.102 0.000 0.806 51 Q CB 2.588 31.147 28.738 -0.298 0.000 1.312 51 Q HN 0.606 nan 8.270 nan 0.000 0.431 52 S N 2.154 117.999 115.700 0.241 0.000 2.537 52 S HA 0.363 4.833 4.470 -0.000 0.000 0.270 52 S C -0.853 173.764 174.600 0.028 0.000 1.142 52 S CA -0.457 57.808 58.200 0.109 0.000 0.870 52 S CB 1.076 64.268 63.200 -0.014 0.000 1.112 52 S HN 0.586 nan 8.310 nan 0.000 0.466 53 D N 1.643 122.037 120.400 -0.010 0.000 2.339 53 D HA 0.148 4.788 4.640 -0.000 0.000 0.217 53 D C 0.268 176.545 176.300 -0.037 0.000 1.050 53 D CA 0.458 54.449 54.000 -0.015 0.000 0.856 53 D CB 0.538 41.330 40.800 -0.014 0.000 0.922 53 D HN 0.313 nan 8.370 nan 0.000 0.518 54 S N 0.569 116.226 115.700 -0.071 0.000 2.422 54 S HA 0.074 4.544 4.470 -0.000 0.000 0.298 54 S C 1.133 175.658 174.600 -0.126 0.000 1.118 54 S CA -0.597 57.542 58.200 -0.101 0.000 1.083 54 S CB 1.612 64.732 63.200 -0.133 0.000 0.971 54 S HN 0.045 nan 8.310 nan 0.000 0.478 55 E N 4.448 124.592 120.200 -0.093 0.000 2.085 55 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 55 E C 1.974 178.492 176.600 -0.136 0.000 0.994 55 E CA 1.384 57.727 56.400 -0.094 0.000 0.801 55 E CB -0.244 29.417 29.700 -0.064 0.000 0.743 55 E HN 0.873 nan 8.360 nan 0.000 0.453 56 A N 0.681 123.418 122.820 -0.137 0.000 1.940 56 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 56 A C 2.083 179.516 177.584 -0.252 0.000 1.176 56 A CA 1.885 53.831 52.037 -0.152 0.000 0.631 56 A CB -0.570 18.361 19.000 -0.116 0.000 0.814 56 A HN 0.311 nan 8.150 nan 0.000 0.446 57 Q N -0.035 119.554 119.800 -0.352 0.000 2.083 57 Q HA -0.001 4.339 4.340 -0.000 0.000 0.198 57 Q C 1.829 177.338 176.000 -0.817 0.000 0.969 57 Q CA 1.521 56.929 55.803 -0.658 0.000 0.838 57 Q CB -0.474 27.821 28.738 -0.739 0.000 0.900 57 Q HN 0.656 nan 8.270 nan 0.000 0.436 58 L N -0.240 120.711 121.223 -0.454 0.000 2.046 58 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 58 L C 2.331 179.096 176.870 -0.175 0.000 1.077 58 L CA 0.919 55.657 54.840 -0.170 0.000 0.747 58 L CB -0.616 41.420 42.059 -0.039 0.000 0.896 58 L HN 0.256 nan 8.230 nan 0.000 0.432 59 L N -0.196 120.869 121.223 -0.264 0.000 2.046 59 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 59 L C 2.282 178.743 176.870 -0.682 0.000 1.077 59 L CA 1.478 56.065 54.840 -0.422 0.000 0.747 59 L CB -0.591 41.295 42.059 -0.288 0.000 0.896 59 L HN 0.308 nan 8.230 nan 0.000 0.432 60 D N -0.536 119.630 120.400 -0.390 0.000 2.097 60 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 60 D C 2.016 178.285 176.300 -0.051 0.000 0.989 60 D CA 1.318 55.199 54.000 -0.197 0.000 0.827 60 D CB -0.028 40.630 40.800 -0.237 0.000 0.966 60 D HN 0.186 nan 8.370 nan 0.000 0.456 61 W N 0.596 121.842 121.300 -0.090 0.000 2.363 61 W HA -0.051 4.608 4.660 -0.000 0.000 0.296 61 W C 2.146 178.630 176.519 -0.057 0.000 1.212 61 W CA 0.128 57.443 57.345 -0.050 0.000 1.260 61 W CB -0.822 28.615 29.460 -0.038 0.000 1.131 61 W HN 0.133 nan 8.180 nan 0.000 0.530 62 I N -0.517 120.104 120.570 0.086 0.000 2.252 62 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 62 I C 2.043 178.195 176.117 0.057 0.000 1.102 62 I CA 1.541 62.853 61.300 0.020 0.000 1.385 62 I CB -1.533 36.430 38.000 -0.063 0.000 1.064 62 I HN 0.142 nan 8.210 nan 0.000 0.414 63 H N 0.426 119.540 119.070 0.072 0.000 2.319 63 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 63 H C 2.296 177.660 175.328 0.060 0.000 1.092 63 H CA 1.283 57.361 56.048 0.051 0.000 1.302 63 H CB -0.007 29.774 29.762 0.031 0.000 1.373 63 H HN 0.396 nan 8.280 nan 0.000 0.497 64 Q N 0.271 120.195 119.800 0.206 0.000 2.124 64 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 64 Q C 2.594 178.660 176.000 0.110 0.000 0.977 64 Q CA 0.983 56.875 55.803 0.149 0.000 0.850 64 Q CB 0.019 28.856 28.738 0.164 0.000 0.901 64 Q HN 0.489 nan 8.270 nan 0.000 0.429 65 A N 0.844 123.729 122.820 0.108 0.000 1.969 65 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 65 A C 2.234 179.861 177.584 0.071 0.000 1.169 65 A CA 1.455 53.537 52.037 0.076 0.000 0.635 65 A CB -0.631 18.410 19.000 0.068 0.000 0.810 65 A HN 0.389 nan 8.150 nan 0.000 0.445 66 A N -0.050 122.822 122.820 0.087 0.000 1.897 66 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 66 A C 1.749 179.371 177.584 0.063 0.000 1.181 66 A CA 1.722 53.806 52.037 0.077 0.000 0.620 66 A CB -0.450 18.608 19.000 0.096 0.000 0.821 66 A HN 0.421 nan 8.150 nan 0.000 0.443 67 D N 0.056 120.497 120.400 0.068 0.000 2.144 67 D HA 0.008 4.648 4.640 -0.000 0.000 0.200 67 D C 1.951 178.277 176.300 0.042 0.000 0.978 67 D CA 1.478 55.508 54.000 0.051 0.000 0.833 67 D CB -0.236 40.596 40.800 0.053 0.000 0.961 67 D HN 0.426 nan 8.370 nan 0.000 0.470 68 A N 0.089 122.937 122.820 0.046 0.000 2.218 68 A HA 0.466 4.786 4.320 -0.000 0.000 0.209 68 A C 1.248 178.852 177.584 0.033 0.000 1.168 68 A CA 0.926 52.985 52.037 0.036 0.000 0.804 68 A CB -0.078 18.943 19.000 0.036 0.000 0.834 68 A HN 0.206 nan 8.150 nan 0.000 0.482 69 A N -0.045 122.797 122.820 0.038 0.000 2.739 69 A HA -0.179 4.141 4.320 -0.000 0.000 0.296 69 A C -0.076 177.529 177.584 0.034 0.000 1.488 69 A CA 1.232 53.291 52.037 0.036 0.000 0.746 69 A CB -2.289 16.730 19.000 0.031 0.000 1.047 69 A HN 0.671 nan 8.150 nan 0.000 0.477 70 E N -0.020 120.201 120.200 0.035 0.000 2.214 70 E HA 0.531 4.881 4.350 -0.000 0.000 0.274 70 E C -2.498 174.123 176.600 0.036 0.000 0.977 70 E CA -2.302 54.116 56.400 0.031 0.000 0.827 70 E CB 0.945 30.659 29.700 0.023 0.000 1.130 70 E HN 0.358 nan 8.360 nan 0.000 0.394 71 P HA 0.050 nan 4.420 nan 0.000 0.272 71 P C -1.000 176.322 177.300 0.036 0.000 1.230 71 P CA -0.210 62.918 63.100 0.046 0.000 0.788 71 P CB 0.595 32.331 31.700 0.060 0.000 0.949 72 V N 3.515 123.450 119.914 0.035 0.000 2.577 72 V HA 0.354 4.474 4.120 -0.000 0.000 0.303 72 V C 0.005 176.111 176.094 0.020 0.000 1.042 72 V CA -0.442 61.874 62.300 0.027 0.000 0.872 72 V CB 1.681 33.521 31.823 0.029 0.000 0.998 72 V HN 0.370 nan 8.190 nan 0.000 0.423 73 I N 5.836 126.422 120.570 0.027 0.000 2.307 73 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 73 I C -0.739 175.394 176.117 0.027 0.000 1.021 73 I CA -0.420 60.892 61.300 0.020 0.000 1.224 73 I CB 1.386 39.423 38.000 0.062 0.000 1.376 73 I HN 0.368 nan 8.210 nan 0.000 0.470 74 L N 7.908 129.117 121.223 -0.024 0.000 2.325 74 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 74 L C -0.609 176.200 176.870 -0.103 0.000 1.004 74 L CA -0.113 54.713 54.840 -0.023 0.000 0.823 74 L CB 1.229 43.274 42.059 -0.022 0.000 1.236 74 L HN 0.442 nan 8.230 nan 0.000 0.415 75 N N 3.834 122.504 118.700 -0.051 0.000 2.558 75 N HA 0.436 5.176 4.740 -0.000 0.000 0.242 75 N C 0.101 175.577 175.510 -0.057 0.000 0.979 75 N CA 0.134 53.103 53.050 -0.135 0.000 0.931 75 N CB 1.834 40.299 38.487 -0.038 0.000 1.122 75 N HN 0.722 nan 8.380 nan 0.000 0.508 76 A N 2.286 125.038 122.820 -0.113 0.000 2.251 76 A HA 0.445 4.764 4.320 -0.000 0.000 0.209 76 A C 1.346 178.917 177.584 -0.021 0.000 1.187 76 A CA 0.539 52.549 52.037 -0.046 0.000 0.823 76 A CB -0.777 18.188 19.000 -0.058 0.000 0.846 76 A HN 0.909 nan 8.150 nan 0.000 0.486 77 G N -0.385 108.406 108.800 -0.014 0.000 2.611 77 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.301 77 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.301 77 G C 1.315 176.255 174.900 0.066 0.000 1.233 77 G CA 0.295 45.428 45.100 0.056 0.000 0.993 77 G HN 1.274 nan 8.290 nan 0.000 0.553 78 G N -0.295 108.572 108.800 0.111 0.000 2.509 78 G HA2 0.189 4.149 3.960 -0.000 0.000 0.218 78 G HA3 0.189 4.149 3.960 -0.000 0.000 0.218 78 G C 1.850 176.811 174.900 0.102 0.000 1.124 78 G CA 1.205 46.415 45.100 0.183 0.000 0.776 78 G HN 0.709 nan 8.290 nan 0.000 0.547 79 L N 0.636 121.876 121.223 0.028 0.000 2.275 79 L HA -0.062 4.278 4.340 -0.000 0.000 0.215 79 L C 3.010 179.866 176.870 -0.023 0.000 1.119 79 L CA 1.006 55.854 54.840 0.013 0.000 0.790 79 L CB -0.726 41.333 42.059 0.000 0.000 0.919 79 L HN 0.135 nan 8.230 nan 0.000 0.443 80 T N -1.283 113.178 114.554 -0.155 0.000 2.685 80 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 80 T C 1.565 176.147 174.700 -0.197 0.000 1.034 80 T CA 1.577 63.526 62.100 -0.253 0.000 1.149 80 T CB -0.332 68.281 68.868 -0.426 0.000 0.860 80 T HN 0.471 nan 8.240 nan 0.000 0.449 81 H N 0.038 119.214 119.070 0.177 0.000 2.553 81 H HA 0.223 4.779 4.556 -0.000 0.000 0.265 81 H C 2.304 177.855 175.328 0.371 0.000 0.964 81 H CA 1.453 57.620 56.048 0.198 0.000 1.156 81 H CB -0.005 29.882 29.762 0.209 0.000 1.411 81 H HN 0.576 nan 8.280 nan 0.000 0.558 82 T N -3.204 111.581 114.554 0.384 0.000 2.964 82 T HA 0.093 4.443 4.350 -0.000 0.000 0.250 82 T C 1.006 175.761 174.700 0.091 0.000 0.982 82 T CA -0.175 62.100 62.100 0.292 0.000 0.959 82 T CB 0.049 69.013 68.868 0.161 0.000 1.141 82 T HN 0.043 nan 8.240 nan 0.000 0.494 83 S N 1.319 117.039 115.700 0.032 0.000 2.404 83 S HA 0.469 4.939 4.470 -0.000 0.000 0.309 83 S C 1.097 175.546 174.600 -0.251 0.000 1.076 83 S CA -0.636 57.504 58.200 -0.101 0.000 1.095 83 S CB 0.725 63.898 63.200 -0.045 0.000 0.972 83 S HN 0.241 nan 8.310 nan 0.000 0.484 84 V N 5.782 125.461 119.914 -0.391 0.000 2.548 84 V HA -0.065 4.055 4.120 -0.000 0.000 0.249 84 V C 2.654 178.652 176.094 -0.159 0.000 1.055 84 V CA 1.922 63.997 62.300 -0.376 0.000 1.065 84 V CB -1.147 30.455 31.823 -0.369 0.000 0.681 84 V HN 0.920 nan 8.190 nan 0.000 0.462 85 A N 0.099 122.850 122.820 -0.115 0.000 1.883 85 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 85 A C 2.172 179.734 177.584 -0.037 0.000 1.186 85 A CA 2.208 54.211 52.037 -0.057 0.000 0.624 85 A CB -0.589 18.383 19.000 -0.047 0.000 0.822 85 A HN 0.437 nan 8.150 nan 0.000 0.444 86 L N -0.161 121.032 121.223 -0.050 0.000 2.056 86 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 86 L C 2.521 179.382 176.870 -0.015 0.000 1.078 86 L CA 2.298 57.116 54.840 -0.036 0.000 0.749 86 L CB -0.607 41.432 42.059 -0.033 0.000 0.901 86 L HN 0.508 nan 8.230 nan 0.000 0.433 87 R N -0.577 119.915 120.500 -0.013 0.000 2.091 87 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 87 R C 1.781 178.092 176.300 0.019 0.000 1.136 87 R CA 2.040 58.149 56.100 0.015 0.000 0.959 87 R CB -0.397 29.923 30.300 0.034 0.000 0.856 87 R HN 0.392 nan 8.270 nan 0.000 0.437 88 D N 0.233 120.637 120.400 0.008 0.000 2.144 88 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 88 D C 1.733 178.064 176.300 0.051 0.000 0.978 88 D CA 1.474 55.488 54.000 0.024 0.000 0.833 88 D CB -0.225 40.583 40.800 0.013 0.000 0.961 88 D HN 0.410 nan 8.370 nan 0.000 0.470 89 A N 0.175 123.032 122.820 0.062 0.000 1.898 89 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 89 A C 2.440 180.069 177.584 0.075 0.000 1.181 89 A CA 1.069 53.169 52.037 0.106 0.000 0.620 89 A CB -0.848 18.172 19.000 0.033 0.000 0.819 89 A HN 0.340 nan 8.150 nan 0.000 0.442 90 C N -0.865 118.458 119.300 0.038 0.000 2.432 90 C HA 0.138 4.598 4.460 -0.000 0.000 0.280 90 C C 3.164 178.178 174.990 0.040 0.000 1.353 90 C CA 0.482 59.521 59.018 0.034 0.000 1.766 90 C CB -1.305 26.447 27.740 0.020 0.000 1.924 90 C HN 0.689 nan 8.230 nan 0.000 0.509 91 A N 0.145 122.991 122.820 0.042 0.000 2.067 91 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 91 A C 2.043 179.653 177.584 0.043 0.000 1.158 91 A CA 1.250 53.311 52.037 0.040 0.000 0.661 91 A CB -0.474 18.549 19.000 0.038 0.000 0.801 91 A HN 0.704 nan 8.150 nan 0.000 0.452 92 E N -0.534 119.699 120.200 0.055 0.000 2.347 92 E HA 0.029 4.379 4.350 -0.000 0.000 0.196 92 E C -0.274 176.358 176.600 0.053 0.000 1.008 92 E CA -0.186 56.248 56.400 0.056 0.000 0.852 92 E CB -0.126 29.620 29.700 0.077 0.000 0.783 92 E HN 0.595 nan 8.360 nan 0.000 0.505 93 L N 1.287 122.541 121.223 0.053 0.000 2.455 93 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 93 L C 1.545 178.440 176.870 0.042 0.000 1.174 93 L CA -0.214 54.656 54.840 0.049 0.000 0.869 93 L CB 1.001 43.087 42.059 0.045 0.000 1.130 93 L HN 0.058 nan 8.230 nan 0.000 0.474 94 S N 1.478 117.203 115.700 0.041 0.000 2.502 94 S HA 0.195 4.665 4.470 -0.000 0.000 0.228 94 S C 0.899 175.524 174.600 0.043 0.000 1.061 94 S CA 0.112 58.335 58.200 0.039 0.000 0.935 94 S CB 0.207 63.428 63.200 0.035 0.000 0.809 94 S HN 0.638 nan 8.310 nan 0.000 0.510 95 A N 3.104 125.951 122.820 0.045 0.000 2.346 95 A HA 0.613 4.933 4.320 -0.000 0.000 0.252 95 A C -2.471 175.147 177.584 0.057 0.000 1.089 95 A CA -1.339 50.729 52.037 0.051 0.000 0.797 95 A CB -0.764 18.265 19.000 0.048 0.000 1.047 95 A HN 0.324 nan 8.150 nan 0.000 0.494 96 P HA 0.293 nan 4.420 nan 0.000 0.267 96 P C -0.938 176.393 177.300 0.051 0.000 1.200 96 P CA 0.046 63.196 63.100 0.083 0.000 0.772 96 P CB 0.345 32.143 31.700 0.163 0.000 0.855 97 L N 3.865 125.099 121.223 0.017 0.000 2.376 97 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 97 L C -1.440 175.398 176.870 -0.053 0.000 0.987 97 L CA -0.361 54.475 54.840 -0.006 0.000 0.828 97 L CB 1.005 43.063 42.059 -0.002 0.000 1.249 97 L HN 0.127 nan 8.230 nan 0.000 0.409 98 I N 3.863 124.394 120.570 -0.064 0.000 2.362 98 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 98 I C 0.090 176.140 176.117 -0.111 0.000 0.994 98 I CA -0.418 60.812 61.300 -0.117 0.000 1.158 98 I CB 1.402 39.319 38.000 -0.138 0.000 1.315 98 I HN 0.722 nan 8.210 nan 0.000 0.451 99 E N 5.281 125.410 120.200 -0.117 0.000 2.283 99 E HA 0.515 4.865 4.350 -0.000 0.000 0.278 99 E C -1.417 175.071 176.600 -0.187 0.000 1.027 99 E CA -0.393 55.926 56.400 -0.136 0.000 0.843 99 E CB 1.531 31.186 29.700 -0.074 0.000 1.062 99 E HN 0.410 nan 8.360 nan 0.000 0.401 100 V N 5.362 125.085 119.914 -0.319 0.000 2.588 100 V HA 0.314 4.434 4.120 -0.000 0.000 0.304 100 V C -0.728 175.046 176.094 -0.532 0.000 1.042 100 V CA -0.786 61.278 62.300 -0.393 0.000 0.877 100 V CB 1.810 33.266 31.823 -0.613 0.000 0.996 100 V HN 0.700 nan 8.190 nan 0.000 0.425 101 H N 4.396 123.365 119.070 -0.167 0.000 2.589 101 H HA 0.494 5.049 4.556 -0.000 0.000 0.351 101 H C 0.600 175.875 175.328 -0.087 0.000 1.074 101 H CA -0.493 55.495 56.048 -0.099 0.000 1.203 101 H CB 2.748 32.474 29.762 -0.060 0.000 1.558 101 H HN 0.490 nan 8.280 nan 0.000 0.522 102 I N 1.241 121.848 120.570 0.061 0.000 2.163 102 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 102 I C 1.369 177.524 176.117 0.063 0.000 1.081 102 I CA 0.953 62.290 61.300 0.062 0.000 1.353 102 I CB 0.037 38.103 38.000 0.109 0.000 1.054 102 I HN 0.424 nan 8.210 nan 0.000 0.407 103 S N 1.021 116.764 115.700 0.072 0.000 2.632 103 S HA 0.132 4.602 4.470 -0.000 0.000 0.267 103 S C 0.157 174.769 174.600 0.021 0.000 1.276 103 S CA -0.740 57.484 58.200 0.041 0.000 0.998 103 S CB 0.993 64.212 63.200 0.031 0.000 0.953 103 S HN 0.224 nan 8.310 nan 0.000 0.547 104 N N 1.420 120.123 118.700 0.003 0.000 2.400 104 N HA 0.020 4.760 4.740 -0.000 0.000 0.267 104 N C 0.681 176.149 175.510 -0.071 0.000 1.208 104 N CA -0.041 53.005 53.050 -0.007 0.000 0.951 104 N CB 0.546 39.042 38.487 0.015 0.000 1.227 104 N HN 0.552 nan 8.380 nan 0.000 0.488 105 V N 4.655 124.464 119.914 -0.174 0.000 3.078 105 V HA -0.110 4.009 4.120 -0.000 0.000 0.265 105 V C 1.306 177.149 176.094 -0.420 0.000 1.122 105 V CA 1.372 63.466 62.300 -0.344 0.000 1.141 105 V CB -0.718 30.766 31.823 -0.565 0.000 0.735 105 V HN 0.698 nan 8.190 nan 0.000 0.498 106 H N -1.023 117.969 119.070 -0.129 0.000 2.575 106 H HA 0.335 4.891 4.556 -0.000 0.000 0.267 106 H C 1.899 177.167 175.328 -0.101 0.000 0.966 106 H CA 0.850 56.830 56.048 -0.114 0.000 1.165 106 H CB 0.426 30.136 29.762 -0.087 0.000 1.433 106 H HN 0.510 nan 8.280 nan 0.000 0.544 107 A N 0.667 123.481 122.820 -0.010 0.000 2.308 107 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 107 A C 1.580 179.122 177.584 -0.069 0.000 1.216 107 A CA -0.153 51.867 52.037 -0.028 0.000 0.864 107 A CB 0.325 19.315 19.000 -0.015 0.000 0.902 107 A HN 0.096 nan 8.150 nan 0.000 0.499 108 R N 0.028 120.453 120.500 -0.124 0.000 2.884 108 R HA 0.405 4.745 4.340 -0.000 0.000 0.199 108 R C -0.597 175.563 176.300 -0.234 0.000 1.508 108 R CA -0.720 55.279 56.100 -0.169 0.000 0.952 108 R CB -0.159 30.021 30.300 -0.199 0.000 2.325 108 R HN 0.261 nan 8.270 nan 0.000 0.514 109 E N 1.449 121.424 120.200 -0.376 0.000 2.390 109 E HA -0.017 4.332 4.350 -0.000 0.000 0.261 109 E C 0.793 177.067 176.600 -0.543 0.000 1.076 109 E CA -0.026 56.083 56.400 -0.485 0.000 0.905 109 E CB 0.574 29.814 29.700 -0.766 0.000 0.984 109 E HN 0.322 nan 8.360 nan 0.000 0.427 110 E N 1.160 121.158 120.200 -0.338 0.000 2.110 110 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 110 E C 1.741 178.222 176.600 -0.197 0.000 0.988 110 E CA 0.972 57.254 56.400 -0.198 0.000 0.804 110 E CB -0.168 29.494 29.700 -0.063 0.000 0.745 110 E HN 0.642 nan 8.360 nan 0.000 0.458 111 F N 0.102 119.983 119.950 -0.115 0.000 2.365 111 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 111 F C 1.922 177.548 175.800 -0.290 0.000 1.090 111 F CA 0.587 58.505 58.000 -0.137 0.000 1.408 111 F CB -0.552 38.383 39.000 -0.108 0.000 1.060 111 F HN -0.183 nan 8.300 nan 0.000 0.534 112 R N 0.621 120.698 120.500 -0.705 0.000 2.276 112 R HA 0.117 4.457 4.340 -0.000 0.000 0.203 112 R C 1.718 177.771 176.300 -0.412 0.000 1.017 112 R CA 0.388 56.005 56.100 -0.804 0.000 1.010 112 R CB -0.230 29.622 30.300 -0.747 0.000 0.900 112 R HN 0.368 nan 8.270 nan 0.000 0.469 113 R N -0.284 120.051 120.500 -0.275 0.000 2.297 113 R HA 0.040 4.380 4.340 -0.000 0.000 0.197 113 R C 0.537 176.846 176.300 0.016 0.000 0.943 113 R CA 0.252 56.253 56.100 -0.165 0.000 1.038 113 R CB 0.070 30.358 30.300 -0.021 0.000 0.957 113 R HN 0.229 nan 8.270 nan 0.000 0.484 114 H N 0.244 119.286 119.070 -0.047 0.000 2.457 114 H HA 0.301 4.857 4.556 -0.000 0.000 0.335 114 H C -1.256 174.095 175.328 0.038 0.000 1.115 114 H CA -0.155 55.874 56.048 -0.031 0.000 1.219 114 H CB 1.859 31.570 29.762 -0.085 0.000 1.471 114 H HN -0.113 nan 8.280 nan 0.000 0.491 115 S N 4.266 119.550 115.700 -0.694 0.000 2.594 115 S HA 0.191 4.661 4.470 -0.000 0.000 0.296 115 S C -0.176 174.040 174.600 -0.640 0.000 1.124 115 S CA -0.625 57.289 58.200 -0.477 0.000 1.011 115 S CB 0.617 63.719 63.200 -0.163 0.000 1.016 115 S HN 0.598 nan 8.310 nan 0.000 0.485 116 Y N 3.682 123.785 120.300 -0.329 0.000 2.439 116 Y HA 0.134 4.684 4.550 -0.000 0.000 0.292 116 Y C 1.739 177.590 175.900 -0.081 0.000 1.130 116 Y CA 0.992 59.008 58.100 -0.141 0.000 1.254 116 Y CB -0.058 38.388 38.460 -0.024 0.000 1.000 116 Y HN 0.607 nan 8.280 nan 0.000 0.554 117 L N -1.970 119.282 121.223 0.047 0.000 2.162 117 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 117 L C 2.363 179.236 176.870 0.005 0.000 1.086 117 L CA 0.690 55.546 54.840 0.027 0.000 0.778 117 L CB -0.545 41.515 42.059 0.003 0.000 0.928 117 L HN 0.005 nan 8.230 nan 0.000 0.446 118 S N 0.481 116.170 115.700 -0.018 0.000 2.365 118 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 118 S C -0.381 174.215 174.600 -0.006 0.000 1.039 118 S CA 1.693 59.884 58.200 -0.014 0.000 1.033 118 S CB -1.165 62.024 63.200 -0.018 0.000 0.887 118 S HN 0.293 nan 8.310 nan 0.000 0.447 119 P HA -0.046 nan 4.420 nan 0.000 0.219 119 P C 1.167 178.479 177.300 0.021 0.000 1.146 119 P CA 0.862 63.973 63.100 0.018 0.000 0.808 119 P CB -0.203 31.521 31.700 0.039 0.000 0.779 120 I N -5.493 115.090 120.570 0.023 0.000 3.968 120 I HA 0.358 4.528 4.170 -0.000 0.000 0.328 120 I C 0.880 177.003 176.117 0.009 0.000 1.290 120 I CA -0.746 60.568 61.300 0.022 0.000 1.163 120 I CB -0.910 37.110 38.000 0.034 0.000 1.024 120 I HN -0.268 nan 8.210 nan 0.000 0.413 121 A N 0.845 123.663 122.820 -0.004 0.000 2.332 121 A HA 0.500 4.820 4.320 -0.000 0.000 0.258 121 A C 1.373 178.936 177.584 -0.034 0.000 1.087 121 A CA 0.268 52.292 52.037 -0.022 0.000 0.802 121 A CB 0.052 19.030 19.000 -0.036 0.000 1.042 121 A HN 0.320 nan 8.150 nan 0.000 0.489 122 T N 0.588 115.110 114.554 -0.053 0.000 2.737 122 T HA 0.269 4.619 4.350 -0.000 0.000 0.265 122 T C 0.983 175.603 174.700 -0.133 0.000 1.038 122 T CA 1.562 63.618 62.100 -0.073 0.000 1.144 122 T CB -0.202 68.624 68.868 -0.071 0.000 0.866 122 T HN 1.194 nan 8.240 nan 0.000 0.434 123 G N -0.400 108.292 108.800 -0.181 0.000 2.684 123 G HA2 0.555 4.515 3.960 -0.000 0.000 0.290 123 G HA3 0.555 4.515 3.960 -0.000 0.000 0.290 123 G C -2.050 172.761 174.900 -0.148 0.000 1.425 123 G CA -0.595 44.388 45.100 -0.196 0.000 0.822 123 G HN 0.131 nan 8.290 nan 0.000 0.482 124 V N 0.650 120.497 119.914 -0.112 0.000 2.577 124 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 124 V C -0.490 175.570 176.094 -0.056 0.000 1.042 124 V CA -0.518 61.746 62.300 -0.060 0.000 0.872 124 V CB 1.511 33.334 31.823 0.001 0.000 0.998 124 V HN 0.635 nan 8.190 nan 0.000 0.423 125 I N 4.739 125.271 120.570 -0.062 0.000 2.362 125 I HA 0.634 4.804 4.170 -0.000 0.000 0.289 125 I C -0.724 175.390 176.117 -0.006 0.000 0.994 125 I CA -0.765 60.503 61.300 -0.053 0.000 1.158 125 I CB 1.952 39.895 38.000 -0.095 0.000 1.315 125 I HN 0.287 nan 8.210 nan 0.000 0.451 126 V N 4.599 124.529 119.914 0.026 0.000 2.709 126 V HA 0.625 4.745 4.120 -0.000 0.000 0.308 126 V C 0.736 176.853 176.094 0.038 0.000 1.062 126 V CA 0.040 62.378 62.300 0.063 0.000 0.901 126 V CB 1.713 33.585 31.823 0.083 0.000 1.003 126 V HN 1.014 nan 8.190 nan 0.000 0.425 127 G N 3.846 112.669 108.800 0.039 0.000 2.162 127 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 127 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 127 G C 0.370 175.283 174.900 0.021 0.000 0.976 127 G CA 0.503 45.620 45.100 0.028 0.000 0.655 127 G HN 0.682 nan 8.290 nan 0.000 0.533 128 L N 0.717 121.948 121.223 0.014 0.000 2.728 128 L HA 0.461 4.801 4.340 -0.000 0.000 0.235 128 L C 1.878 178.762 176.870 0.023 0.000 1.197 128 L CA 0.179 55.027 54.840 0.013 0.000 0.992 128 L CB -0.553 41.509 42.059 0.004 0.000 1.263 128 L HN 0.853 nan 8.230 nan 0.000 0.484 129 G N 1.078 109.897 108.800 0.032 0.000 2.564 129 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.273 129 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.273 129 G C 0.508 175.458 174.900 0.083 0.000 1.242 129 G CA 0.305 45.437 45.100 0.053 0.000 0.951 129 G HN 0.139 nan 8.290 nan 0.000 0.564 130 I N 1.068 121.704 120.570 0.109 0.000 2.830 130 I HA 0.005 4.175 4.170 -0.000 0.000 0.263 130 I C 2.695 178.930 176.117 0.196 0.000 1.230 130 I CA 2.194 63.606 61.300 0.186 0.000 1.480 130 I CB -0.107 37.954 38.000 0.102 0.000 1.095 130 I HN 0.602 nan 8.210 nan 0.000 0.455 131 Q N -0.165 119.698 119.800 0.104 0.000 2.369 131 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 131 Q C 2.186 178.226 176.000 0.067 0.000 0.963 131 Q CA 1.015 56.866 55.803 0.080 0.000 0.894 131 Q CB -0.225 28.541 28.738 0.047 0.000 0.965 131 Q HN 0.608 nan 8.270 nan 0.000 0.475 132 G N -0.095 108.721 108.800 0.026 0.000 2.469 132 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 132 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 132 G C 0.833 175.673 174.900 -0.099 0.000 1.136 132 G CA 0.922 45.980 45.100 -0.071 0.000 0.759 132 G HN 0.414 nan 8.290 nan 0.000 0.562 133 Y N 0.437 120.727 120.300 -0.017 0.000 2.200 133 Y HA 0.023 4.573 4.550 -0.000 0.000 0.290 133 Y C 2.793 178.686 175.900 -0.011 0.000 1.137 133 Y CA 0.879 58.965 58.100 -0.023 0.000 1.163 133 Y CB -0.202 38.236 38.460 -0.037 0.000 0.988 133 Y HN 0.088 nan 8.280 nan 0.000 0.518 134 L N -0.827 120.489 121.223 0.155 0.000 2.109 134 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 134 L C 2.062 178.975 176.870 0.071 0.000 1.086 134 L CA 0.972 55.867 54.840 0.091 0.000 0.760 134 L CB -0.662 41.437 42.059 0.067 0.000 0.910 134 L HN 0.258 nan 8.230 nan 0.000 0.437 135 L N -0.117 121.141 121.223 0.058 0.000 2.141 135 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 135 L C 2.895 179.807 176.870 0.070 0.000 1.094 135 L CA 0.867 55.740 54.840 0.054 0.000 0.763 135 L CB -0.747 41.332 42.059 0.033 0.000 0.908 135 L HN 0.206 nan 8.230 nan 0.000 0.437 136 A N 0.396 123.242 122.820 0.045 0.000 1.902 136 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 136 A C 2.278 179.930 177.584 0.115 0.000 1.181 136 A CA 1.319 53.384 52.037 0.047 0.000 0.623 136 A CB -0.657 18.336 19.000 -0.012 0.000 0.818 136 A HN 0.338 nan 8.150 nan 0.000 0.443 137 L N -1.217 120.064 121.223 0.097 0.000 2.079 137 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 137 L C 2.810 179.739 176.870 0.098 0.000 1.081 137 L CA 1.767 56.662 54.840 0.091 0.000 0.752 137 L CB -0.379 41.720 42.059 0.066 0.000 0.896 137 L HN 0.429 nan 8.230 nan 0.000 0.433 138 R N -1.053 119.508 120.500 0.101 0.000 2.115 138 R HA -0.215 4.125 4.340 -0.000 0.000 0.230 138 R C 2.404 178.782 176.300 0.131 0.000 1.111 138 R CA 1.244 57.400 56.100 0.093 0.000 0.976 138 R CB -0.289 30.058 30.300 0.080 0.000 0.870 138 R HN 0.296 nan 8.270 nan 0.000 0.445 139 Y N 0.975 121.307 120.300 0.053 0.000 2.145 139 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 139 Y C 1.681 177.668 175.900 0.146 0.000 1.145 139 Y CA 1.733 59.879 58.100 0.076 0.000 1.148 139 Y CB -0.164 38.278 38.460 -0.030 0.000 0.981 139 Y HN 0.018 nan 8.280 nan 0.000 0.507 140 L N -0.240 121.081 121.223 0.162 0.000 2.201 140 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 140 L C 2.750 179.637 176.870 0.027 0.000 1.105 140 L CA 0.863 55.755 54.840 0.087 0.000 0.775 140 L CB -0.892 41.245 42.059 0.130 0.000 0.913 140 L HN 0.340 nan 8.230 nan 0.000 0.440 141 A N -0.037 122.800 122.820 0.028 0.000 1.972 141 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 141 A C 2.115 179.673 177.584 -0.043 0.000 1.169 141 A CA 1.611 53.648 52.037 0.000 0.000 0.635 141 A CB -0.276 18.730 19.000 0.011 0.000 0.810 141 A HN 0.334 nan 8.150 nan 0.000 0.446 142 E N -1.099 119.062 120.200 -0.065 0.000 2.442 142 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 142 E C -0.415 175.930 176.600 -0.425 0.000 1.030 142 E CA 0.339 56.620 56.400 -0.197 0.000 0.869 142 E CB 0.082 29.668 29.700 -0.190 0.000 0.857 142 E HN 0.757 nan 8.360 nan 0.000 0.505 143 H N -1.005 117.902 119.070 -0.272 0.000 2.348 143 H HA 0.305 4.861 4.556 -0.000 0.000 0.232 143 H C -0.776 174.476 175.328 -0.128 0.000 1.419 143 H CA -0.489 55.406 56.048 -0.254 0.000 1.416 143 H CB 0.284 29.764 29.762 -0.470 0.000 1.510 143 H HN -0.143 nan 8.280 nan 0.000 0.507 144 V N 0.000 119.893 119.914 -0.035 0.000 2.409 144 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 144 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 144 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556