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 3ezn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKLVLIRHG ESTWNKENRF TGWVDVDLTE QGNREARQAG QLLKEAGYTF DATA SEQUENCE DIAYTSVLKR AIRTLWHVQD QMDLMYVPVV HSWRLNERHY GALSGLNKAE DATA SEQUENCE TAAKYGDEQV LVWRRSYDTP PPALEPGDER APYADPRYAK VPREQLPLTE DATA SEQUENCE CLKDTVARVL PLWNESIAPA VKAGKQVLIA AHGNSLRALI KYLDGISDAD DATA SEQUENCE IVGLNIPNGV PLVYELDESL TPIRHYYLGD QEAIAK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.058 176.300 -0.404 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.266 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 Y N 2.042 122.396 120.300 0.089 0.000 2.524 2 Y HA 0.633 5.185 4.550 0.004 0.000 0.344 2 Y C -0.152 175.826 175.900 0.130 0.000 1.012 2 Y CA -0.706 57.455 58.100 0.101 0.000 1.068 2 Y CB 1.784 40.310 38.460 0.110 0.000 1.249 2 Y HN 0.413 nan 8.280 nan 0.000 0.468 3 K N 2.187 122.775 120.400 0.314 0.000 2.221 3 K HA 0.607 4.929 4.320 0.004 0.000 0.258 3 K C -1.717 175.068 176.600 0.309 0.000 0.944 3 K CA -0.988 55.470 56.287 0.285 0.000 0.823 3 K CB 2.406 35.064 32.500 0.263 0.000 1.113 3 K HN 0.465 nan 8.250 nan 0.000 0.431 4 L N 2.844 124.244 121.223 0.295 0.000 2.362 4 L HA 0.437 4.779 4.340 0.004 0.000 0.275 4 L C -1.385 175.633 176.870 0.246 0.000 0.998 4 L CA -0.671 54.328 54.840 0.265 0.000 0.820 4 L CB 1.957 44.157 42.059 0.234 0.000 1.270 4 L HN 0.326 nan 8.230 nan 0.000 0.415 5 V N 6.044 126.096 119.914 0.229 0.000 2.459 5 V HA 0.548 4.671 4.120 0.004 0.000 0.295 5 V C -0.103 176.011 176.094 0.034 0.000 1.029 5 V CA -0.551 61.844 62.300 0.158 0.000 0.874 5 V CB 1.583 33.568 31.823 0.269 0.000 0.985 5 V HN 0.658 nan 8.190 nan 0.000 0.438 6 L N 5.326 126.568 121.223 0.031 0.000 2.333 6 L HA 0.750 5.092 4.340 0.004 0.000 0.269 6 L C -0.705 176.169 176.870 0.007 0.000 1.010 6 L CA -0.676 54.161 54.840 -0.004 0.000 0.818 6 L CB 2.245 44.299 42.059 -0.007 0.000 1.306 6 L HN 0.571 nan 8.230 nan 0.000 0.430 7 I N 1.466 122.025 120.570 -0.018 0.000 2.644 7 I HA 0.364 4.536 4.170 0.004 0.000 0.291 7 I C -0.822 175.270 176.117 -0.041 0.000 1.180 7 I CA -0.409 60.887 61.300 -0.007 0.000 1.040 7 I CB 2.163 40.155 38.000 -0.013 0.000 1.255 7 I HN 0.652 nan 8.210 nan 0.000 0.422 8 R N 5.258 125.728 120.500 -0.050 0.000 2.357 8 R HA 0.343 4.685 4.340 0.004 0.000 0.296 8 R C -0.640 175.556 176.300 -0.173 0.000 1.052 8 R CA -0.441 55.574 56.100 -0.142 0.000 0.988 8 R CB 0.605 30.820 30.300 -0.141 0.000 1.025 8 R HN 0.787 nan 8.270 nan 0.000 0.469 9 H N 1.341 120.341 119.070 -0.117 0.000 2.913 9 H HA 0.246 4.804 4.556 0.003 0.000 0.365 9 H C 0.476 175.777 175.328 -0.044 0.000 1.155 9 H CA 0.054 56.042 56.048 -0.101 0.000 1.417 9 H CB 0.380 30.040 29.762 -0.171 0.000 1.386 9 H HN 0.719 nan 8.280 nan 0.000 0.614 10 G N 0.396 109.286 108.800 0.150 0.000 2.508 10 G HA2 0.110 4.073 3.960 0.004 0.000 0.278 10 G HA3 0.110 4.073 3.960 0.004 0.000 0.278 10 G C -0.601 174.420 174.900 0.202 0.000 1.389 10 G CA -0.690 44.473 45.100 0.104 0.000 1.050 10 G HN 0.912 nan 8.290 nan 0.000 0.522 11 E N -0.382 119.885 120.200 0.111 0.000 2.417 11 E HA 0.228 4.580 4.350 0.004 0.000 0.261 11 E C 0.568 177.239 176.600 0.118 0.000 1.000 11 E CA -0.146 56.324 56.400 0.116 0.000 0.919 11 E CB 0.317 30.058 29.700 0.067 0.000 0.955 11 E HN 0.440 nan 8.360 nan 0.000 0.455 12 S N 2.426 118.211 115.700 0.141 0.000 2.672 12 S HA 0.117 4.589 4.470 0.004 0.000 0.276 12 S C 1.370 176.032 174.600 0.103 0.000 1.207 12 S CA -0.059 58.187 58.200 0.076 0.000 1.002 12 S CB 1.531 64.766 63.200 0.059 0.000 0.998 12 S HN 0.694 nan 8.310 nan 0.000 0.542 13 T N -1.055 113.545 114.554 0.075 0.000 2.665 13 T HA -0.176 4.176 4.350 0.004 0.000 0.268 13 T C 1.186 176.076 174.700 0.317 0.000 1.035 13 T CA 1.352 63.538 62.100 0.144 0.000 1.151 13 T CB -0.776 68.153 68.868 0.100 0.000 0.862 13 T HN 0.717 nan 8.240 nan 0.000 0.438 14 W N 2.599 123.913 121.300 0.023 0.000 2.467 14 W HA 0.253 4.915 4.660 0.003 0.000 0.275 14 W C 2.169 178.700 176.519 0.020 0.000 1.239 14 W CA -0.430 56.928 57.345 0.023 0.000 1.266 14 W CB -1.244 28.238 29.460 0.035 0.000 1.112 14 W HN 0.470 nan 8.180 nan 0.000 0.576 15 N N 0.368 119.220 118.700 0.255 0.000 2.069 15 N HA -0.226 4.516 4.740 0.004 0.000 0.191 15 N C 1.801 177.368 175.510 0.095 0.000 1.031 15 N CA 1.714 54.855 53.050 0.151 0.000 0.852 15 N CB -0.380 38.195 38.487 0.147 0.000 1.018 15 N HN 0.078 nan 8.380 nan 0.000 0.423 16 K N 1.422 121.887 120.400 0.108 0.000 2.009 16 K HA -0.163 4.160 4.320 0.004 0.000 0.210 16 K C 1.126 177.751 176.600 0.042 0.000 1.049 16 K CA 1.417 57.745 56.287 0.069 0.000 0.929 16 K CB 0.057 32.602 32.500 0.075 0.000 0.714 16 K HN 0.235 nan 8.250 nan 0.000 0.440 17 E N 0.540 120.771 120.200 0.053 0.000 2.526 17 E HA -0.082 4.271 4.350 0.004 0.000 0.198 17 E C -0.214 176.333 176.600 -0.088 0.000 1.091 17 E CA -0.066 56.321 56.400 -0.021 0.000 0.880 17 E CB -0.334 29.338 29.700 -0.046 0.000 0.873 17 E HN 0.371 nan 8.360 nan 0.000 0.527 18 N N 1.404 120.065 118.700 -0.066 0.000 2.721 18 N HA -0.225 4.518 4.740 0.004 0.000 0.249 18 N C -1.047 174.311 175.510 -0.253 0.000 1.072 18 N CA 0.138 53.108 53.050 -0.134 0.000 0.710 18 N CB -0.332 38.079 38.487 -0.126 0.000 0.993 18 N HN 0.183 nan 8.380 nan 0.000 0.547 19 R N 0.396 120.749 120.500 -0.244 0.000 2.393 19 R HA 0.295 4.637 4.340 0.004 0.000 0.310 19 R C -0.198 175.998 176.300 -0.174 0.000 0.968 19 R CA -0.629 55.256 56.100 -0.358 0.000 0.867 19 R CB 0.618 30.492 30.300 -0.709 0.000 1.124 19 R HN 0.026 nan 8.270 nan 0.000 0.450 20 F N 1.015 120.884 119.950 -0.135 0.000 2.607 20 F HA -0.065 4.465 4.527 0.005 0.000 0.374 20 F C 1.582 177.492 175.800 0.184 0.000 1.104 20 F CA 0.762 58.690 58.000 -0.120 0.000 1.296 20 F CB 0.437 39.078 39.000 -0.599 0.000 1.085 20 F HN 0.567 nan 8.300 nan 0.000 0.584 21 T N 0.876 115.784 114.554 0.591 0.000 3.205 21 T HA 0.380 4.732 4.350 0.004 0.000 0.238 21 T C 1.484 176.444 174.700 0.434 0.000 0.974 21 T CA 0.489 62.943 62.100 0.591 0.000 1.246 21 T CB -0.489 68.644 68.868 0.442 0.000 1.007 21 T HN 0.967 nan 8.240 nan 0.000 0.414 22 G N 1.063 110.112 108.800 0.415 0.000 2.591 22 G HA2 -0.277 3.685 3.960 0.004 0.000 0.298 22 G HA3 -0.277 3.685 3.960 0.004 0.000 0.298 22 G C 0.425 175.444 174.900 0.199 0.000 1.195 22 G CA 0.600 45.844 45.100 0.240 0.000 0.989 22 G HN 0.441 nan 8.290 nan 0.000 0.551 23 W N 1.249 122.402 121.300 -0.245 0.000 3.139 23 W HA 0.471 5.135 4.660 0.005 0.000 0.260 23 W C 1.330 177.778 176.519 -0.118 0.000 1.312 23 W CA 0.118 57.350 57.345 -0.189 0.000 1.606 23 W CB -0.713 28.619 29.460 -0.214 0.000 1.118 23 W HN 0.357 nan 8.180 nan 0.000 0.675 24 V N 2.026 121.985 119.914 0.075 0.000 2.540 24 V HA -0.137 3.985 4.120 0.004 0.000 0.297 24 V C 0.515 176.501 176.094 -0.181 0.000 1.024 24 V CA 0.150 62.414 62.300 -0.061 0.000 1.105 24 V CB 0.472 32.214 31.823 -0.136 0.000 0.938 24 V HN -0.145 nan 8.190 nan 0.000 0.482 25 D N 4.174 124.463 120.400 -0.185 0.000 2.845 25 D HA 0.221 4.863 4.640 0.004 0.000 0.235 25 D C 0.173 176.307 176.300 -0.276 0.000 1.158 25 D CA -0.188 53.697 54.000 -0.191 0.000 0.990 25 D CB 0.039 40.758 40.800 -0.135 0.000 1.094 25 D HN 0.498 nan 8.370 nan 0.000 0.486 26 V N -1.026 118.660 119.914 -0.381 0.000 3.083 26 V HA 0.469 4.591 4.120 0.004 0.000 0.306 26 V C 0.566 176.495 176.094 -0.275 0.000 1.077 26 V CA -0.771 61.269 62.300 -0.433 0.000 1.073 26 V CB 1.611 33.010 31.823 -0.705 0.000 1.081 26 V HN 0.027 nan 8.190 nan 0.000 0.474 27 D N 0.411 120.681 120.400 -0.217 0.000 2.440 27 D HA 0.491 5.133 4.640 0.004 0.000 0.258 27 D C -0.126 176.109 176.300 -0.108 0.000 1.092 27 D CA -0.587 53.320 54.000 -0.155 0.000 1.016 27 D CB 1.571 42.304 40.800 -0.112 0.000 1.141 27 D HN 0.668 nan 8.370 nan 0.000 0.552 28 L N 0.543 121.722 121.223 -0.073 0.000 2.464 28 L HA 0.190 4.532 4.340 0.004 0.000 0.264 28 L C 1.223 178.099 176.870 0.009 0.000 1.199 28 L CA -0.280 54.548 54.840 -0.018 0.000 0.818 28 L CB 0.658 42.726 42.059 0.016 0.000 1.102 28 L HN 0.482 nan 8.230 nan 0.000 0.473 29 T N -2.707 111.863 114.554 0.027 0.000 2.824 29 T HA 0.136 4.488 4.350 0.004 0.000 0.277 29 T C 0.967 175.682 174.700 0.026 0.000 0.975 29 T CA -0.805 61.314 62.100 0.031 0.000 0.966 29 T CB 1.276 70.167 68.868 0.039 0.000 1.054 29 T HN 0.475 nan 8.240 nan 0.000 0.533 30 E N 0.033 120.247 120.200 0.023 0.000 2.070 30 E HA -0.215 4.137 4.350 0.004 0.000 0.197 30 E C 2.111 178.709 176.600 -0.004 0.000 1.004 30 E CA 1.577 57.985 56.400 0.013 0.000 0.805 30 E CB -0.459 29.249 29.700 0.013 0.000 0.744 30 E HN 0.862 nan 8.360 nan 0.000 0.451 31 Q N -0.229 119.573 119.800 0.004 0.000 2.061 31 Q HA -0.148 4.194 4.340 0.004 0.000 0.204 31 Q C 2.112 178.107 176.000 -0.009 0.000 0.984 31 Q CA 1.935 57.737 55.803 -0.002 0.000 0.846 31 Q CB -0.414 28.329 28.738 0.009 0.000 0.902 31 Q HN 0.299 nan 8.270 nan 0.000 0.421 32 G N 0.887 109.692 108.800 0.009 0.000 2.418 32 G HA2 -0.288 3.675 3.960 0.004 0.000 0.217 32 G HA3 -0.288 3.675 3.960 0.004 0.000 0.217 32 G C 1.299 176.187 174.900 -0.020 0.000 1.158 32 G CA 0.812 45.924 45.100 0.020 0.000 0.771 32 G HN 0.346 nan 8.290 nan 0.000 0.545 33 N N 0.622 119.294 118.700 -0.046 0.000 2.061 33 N HA -0.148 4.594 4.740 0.004 0.000 0.193 33 N C 2.238 177.544 175.510 -0.340 0.000 1.030 33 N CA 1.462 54.385 53.050 -0.211 0.000 0.856 33 N CB -0.344 38.075 38.487 -0.113 0.000 1.023 33 N HN 0.467 nan 8.380 nan 0.000 0.424 34 R N 1.483 121.880 120.500 -0.171 0.000 2.092 34 R HA -0.042 4.300 4.340 0.004 0.000 0.231 34 R C 1.711 177.952 176.300 -0.099 0.000 1.119 34 R CA 1.180 57.199 56.100 -0.135 0.000 0.970 34 R CB -0.008 30.252 30.300 -0.067 0.000 0.864 34 R HN 0.261 nan 8.270 nan 0.000 0.440 35 E N 0.382 120.541 120.200 -0.068 0.000 2.077 35 E HA -0.191 4.161 4.350 0.004 0.000 0.193 35 E C 2.021 178.602 176.600 -0.032 0.000 0.989 35 E CA 1.349 57.727 56.400 -0.038 0.000 0.800 35 E CB -0.147 29.541 29.700 -0.019 0.000 0.746 35 E HN 0.518 nan 8.360 nan 0.000 0.452 36 A N 1.425 124.217 122.820 -0.046 0.000 1.883 36 A HA -0.214 4.108 4.320 0.004 0.000 0.217 36 A C 2.079 179.670 177.584 0.013 0.000 1.186 36 A CA 1.409 53.451 52.037 0.008 0.000 0.624 36 A CB -0.400 18.646 19.000 0.076 0.000 0.822 36 A HN 0.072 nan 8.150 nan 0.000 0.444 37 R N -1.332 119.114 120.500 -0.090 0.000 2.096 37 R HA -0.135 4.207 4.340 0.004 0.000 0.235 37 R C 2.847 179.153 176.300 0.011 0.000 1.127 37 R CA 1.716 57.798 56.100 -0.030 0.000 0.968 37 R CB -0.479 29.760 30.300 -0.102 0.000 0.861 37 R HN 0.730 nan 8.270 nan 0.000 0.440 38 Q N 0.427 120.222 119.800 -0.008 0.000 2.079 38 Q HA -0.004 4.338 4.340 0.004 0.000 0.200 38 Q C 2.119 178.133 176.000 0.023 0.000 0.974 38 Q CA 1.468 57.275 55.803 0.007 0.000 0.840 38 Q CB -0.645 28.090 28.738 -0.004 0.000 0.898 38 Q HN 0.522 nan 8.270 nan 0.000 0.430 39 A N 1.063 123.898 122.820 0.025 0.000 1.908 39 A HA 0.084 4.406 4.320 0.004 0.000 0.218 39 A C 2.718 180.339 177.584 0.061 0.000 1.181 39 A CA 2.071 54.131 52.037 0.038 0.000 0.627 39 A CB -1.218 17.805 19.000 0.037 0.000 0.818 39 A HN 0.808 nan 8.150 nan 0.000 0.445 40 G N -1.797 107.051 108.800 0.080 0.000 2.418 40 G HA2 -0.077 3.885 3.960 0.004 0.000 0.217 40 G HA3 -0.077 3.885 3.960 0.004 0.000 0.217 40 G C 1.703 176.657 174.900 0.090 0.000 1.158 40 G CA 1.986 47.149 45.100 0.106 0.000 0.771 40 G HN 0.852 nan 8.290 nan 0.000 0.545 41 Q N 0.189 120.030 119.800 0.068 0.000 2.123 41 Q HA 0.258 4.600 4.340 0.004 0.000 0.199 41 Q C 2.545 178.579 176.000 0.057 0.000 0.966 41 Q CA 1.206 57.045 55.803 0.059 0.000 0.845 41 Q CB -0.552 28.213 28.738 0.045 0.000 0.907 41 Q HN 0.503 nan 8.270 nan 0.000 0.439 42 L N -0.245 121.007 121.223 0.049 0.000 1.989 42 L HA -0.175 4.167 4.340 0.004 0.000 0.211 42 L C 2.709 179.608 176.870 0.048 0.000 1.071 42 L CA 1.591 56.458 54.840 0.044 0.000 0.749 42 L CB -0.282 41.795 42.059 0.030 0.000 0.890 42 L HN 0.453 nan 8.230 nan 0.000 0.431 43 L N -0.609 120.636 121.223 0.037 0.000 2.013 43 L HA -0.286 4.056 4.340 0.004 0.000 0.212 43 L C 2.648 179.593 176.870 0.125 0.000 1.073 43 L CA 1.327 56.190 54.840 0.037 0.000 0.753 43 L CB -0.485 41.631 42.059 0.096 0.000 0.890 43 L HN 0.206 nan 8.230 nan 0.000 0.432 44 K N 0.548 121.009 120.400 0.102 0.000 2.026 44 K HA -0.193 4.129 4.320 0.004 0.000 0.208 44 K C 1.924 178.577 176.600 0.090 0.000 1.048 44 K CA 1.643 57.984 56.287 0.090 0.000 0.929 44 K CB -0.173 32.374 32.500 0.078 0.000 0.713 44 K HN 0.275 nan 8.250 nan 0.000 0.439 45 E N -0.644 119.607 120.200 0.084 0.000 2.110 45 E HA -0.134 4.218 4.350 0.004 0.000 0.193 45 E C 1.667 178.326 176.600 0.098 0.000 0.988 45 E CA 1.074 57.519 56.400 0.076 0.000 0.804 45 E CB -0.166 29.571 29.700 0.062 0.000 0.745 45 E HN 0.436 nan 8.360 nan 0.000 0.458 46 A N 0.151 123.061 122.820 0.150 0.000 2.209 46 A HA 0.121 4.443 4.320 0.004 0.000 0.212 46 A C 1.764 179.473 177.584 0.208 0.000 1.158 46 A CA 0.975 53.147 52.037 0.224 0.000 0.742 46 A CB -0.488 18.728 19.000 0.359 0.000 0.790 46 A HN 0.368 nan 8.150 nan 0.000 0.472 47 G N -2.386 106.503 108.800 0.149 0.000 2.148 47 G HA2 -0.312 3.650 3.960 0.004 0.000 0.254 47 G HA3 -0.312 3.650 3.960 0.004 0.000 0.254 47 G C 0.043 174.933 174.900 -0.017 0.000 0.981 47 G CA 0.275 45.403 45.100 0.047 0.000 0.670 47 G HN 0.508 nan 8.290 nan 0.000 0.528 48 Y N 1.461 121.702 120.300 -0.098 0.000 2.597 48 Y HA 0.400 4.953 4.550 0.004 0.000 0.336 48 Y C 1.515 177.189 175.900 -0.375 0.000 1.216 48 Y CA 1.030 58.984 58.100 -0.243 0.000 1.463 48 Y CB 0.872 39.174 38.460 -0.264 0.000 1.303 48 Y HN 0.383 nan 8.280 nan 0.000 0.576 49 T N -0.531 113.781 114.554 -0.403 0.000 2.865 49 T HA 0.781 5.133 4.350 0.004 0.000 0.294 49 T C -1.265 173.020 174.700 -0.690 0.000 1.119 49 T CA -0.995 60.844 62.100 -0.436 0.000 1.007 49 T CB 1.597 70.380 68.868 -0.142 0.000 1.225 49 T HN 0.251 nan 8.240 nan 0.000 0.515 50 F N -0.060 119.934 119.950 0.072 0.000 2.588 50 F HA 0.498 5.027 4.527 0.004 0.000 0.310 50 F C 0.601 176.412 175.800 0.019 0.000 1.082 50 F CA -1.228 56.805 58.000 0.055 0.000 0.929 50 F CB 2.100 41.125 39.000 0.041 0.000 1.254 50 F HN 0.591 nan 8.300 nan 0.000 0.455 51 D N 1.090 121.627 120.400 0.228 0.000 2.355 51 D HA 0.217 4.859 4.640 0.004 0.000 0.206 51 D C 0.029 176.372 176.300 0.071 0.000 1.010 51 D CA 1.061 55.138 54.000 0.127 0.000 0.875 51 D CB 1.583 42.450 40.800 0.112 0.000 0.966 51 D HN 0.363 nan 8.370 nan 0.000 0.512 52 I N -0.256 120.357 120.570 0.072 0.000 2.908 52 I HA 0.480 4.652 4.170 0.004 0.000 0.300 52 I C -2.033 174.029 176.117 -0.093 0.000 1.385 52 I CA -0.748 60.523 61.300 -0.049 0.000 1.004 52 I CB 2.156 40.112 38.000 -0.073 0.000 1.309 52 I HN -0.174 nan 8.210 nan 0.000 0.449 53 A N 4.903 127.588 122.820 -0.225 0.000 2.413 53 A HA 0.817 5.139 4.320 0.004 0.000 0.307 53 A C -2.156 175.185 177.584 -0.404 0.000 1.087 53 A CA -0.318 51.577 52.037 -0.236 0.000 0.750 53 A CB 1.285 20.154 19.000 -0.219 0.000 1.296 53 A HN 0.626 nan 8.150 nan 0.000 0.423 54 Y N -0.081 120.114 120.300 -0.174 0.000 2.393 54 Y HA 0.688 5.240 4.550 0.004 0.000 0.341 54 Y C 0.780 176.582 175.900 -0.164 0.000 0.988 54 Y CA 0.046 58.047 58.100 -0.164 0.000 1.078 54 Y CB 2.691 41.081 38.460 -0.115 0.000 1.203 54 Y HN 0.800 nan 8.280 nan 0.000 0.453 55 T N 0.593 115.114 114.554 -0.055 0.000 2.778 55 T HA 0.506 4.858 4.350 0.004 0.000 0.293 55 T C -0.358 174.352 174.700 0.016 0.000 1.144 55 T CA -0.549 61.527 62.100 -0.041 0.000 1.010 55 T CB 0.815 69.625 68.868 -0.096 0.000 1.325 55 T HN 0.687 nan 8.240 nan 0.000 0.515 56 S N 0.017 115.750 115.700 0.054 0.000 2.646 56 S HA 0.345 4.817 4.470 0.004 0.000 0.273 56 S C 1.367 176.014 174.600 0.079 0.000 1.168 56 S CA 0.196 58.444 58.200 0.079 0.000 1.013 56 S CB 0.281 63.592 63.200 0.184 0.000 1.098 56 S HN 1.085 nan 8.310 nan 0.000 0.544 57 V N -1.710 118.219 119.914 0.025 0.000 3.596 57 V HA 0.437 4.559 4.120 0.004 0.000 0.289 57 V C 0.031 176.071 176.094 -0.091 0.000 1.336 57 V CA -0.143 62.136 62.300 -0.035 0.000 1.137 57 V CB -1.363 30.411 31.823 -0.081 0.000 0.966 57 V HN 0.572 nan 8.190 nan 0.000 0.428 58 L N 1.948 123.143 121.223 -0.047 0.000 2.275 58 L HA 0.445 4.787 4.340 0.004 0.000 0.288 58 L C 1.565 178.367 176.870 -0.114 0.000 1.046 58 L CA -0.536 54.262 54.840 -0.069 0.000 0.805 58 L CB 1.763 43.815 42.059 -0.011 0.000 1.193 58 L HN 0.247 nan 8.230 nan 0.000 0.426 59 K N 3.763 124.050 120.400 -0.189 0.000 2.283 59 K HA -0.140 4.182 4.320 0.004 0.000 0.202 59 K C 1.717 178.150 176.600 -0.279 0.000 1.048 59 K CA 0.973 57.095 56.287 -0.274 0.000 0.948 59 K CB -0.050 32.283 32.500 -0.278 0.000 0.742 59 K HN 0.645 nan 8.250 nan 0.000 0.458 60 R N 0.917 121.262 120.500 -0.258 0.000 2.096 60 R HA -0.029 4.314 4.340 0.004 0.000 0.235 60 R C 2.197 178.310 176.300 -0.313 0.000 1.127 60 R CA 1.273 57.178 56.100 -0.323 0.000 0.968 60 R CB -0.533 29.463 30.300 -0.507 0.000 0.861 60 R HN 0.218 nan 8.270 nan 0.000 0.440 61 A N 1.863 124.496 122.820 -0.311 0.000 1.872 61 A HA 0.028 4.350 4.320 0.004 0.000 0.214 61 A C 2.288 179.757 177.584 -0.192 0.000 1.187 61 A CA 1.010 52.897 52.037 -0.250 0.000 0.614 61 A CB -0.370 18.421 19.000 -0.349 0.000 0.826 61 A HN 0.271 nan 8.150 nan 0.000 0.442 62 I N -0.904 119.524 120.570 -0.238 0.000 2.179 62 I HA -0.255 3.917 4.170 0.004 0.000 0.242 62 I C 2.710 178.494 176.117 -0.556 0.000 1.088 62 I CA 1.640 62.731 61.300 -0.348 0.000 1.357 62 I CB -0.339 37.410 38.000 -0.419 0.000 1.051 62 I HN 0.317 nan 8.210 nan 0.000 0.409 63 R N 0.451 120.631 120.500 -0.534 0.000 2.105 63 R HA -0.163 4.179 4.340 0.004 0.000 0.239 63 R C 2.319 178.591 176.300 -0.048 0.000 1.135 63 R CA 2.027 57.900 56.100 -0.379 0.000 0.967 63 R CB -0.266 29.896 30.300 -0.230 0.000 0.861 63 R HN 0.306 nan 8.270 nan 0.000 0.442 64 T N 1.669 116.217 114.554 -0.010 0.000 2.684 64 T HA -0.180 4.173 4.350 0.004 0.000 0.267 64 T C 1.656 176.415 174.700 0.099 0.000 1.036 64 T CA 1.375 63.533 62.100 0.097 0.000 1.148 64 T CB -0.283 68.617 68.868 0.053 0.000 0.863 64 T HN 0.155 nan 8.240 nan 0.000 0.436 65 L N 0.085 121.320 121.223 0.020 0.000 2.012 65 L HA -0.086 4.256 4.340 0.004 0.000 0.210 65 L C 2.061 179.042 176.870 0.185 0.000 1.073 65 L CA 1.750 56.622 54.840 0.054 0.000 0.748 65 L CB -0.947 41.110 42.059 -0.002 0.000 0.891 65 L HN 0.325 nan 8.230 nan 0.000 0.431 66 W N -0.035 121.233 121.300 -0.054 0.000 2.318 66 W HA -0.223 4.440 4.660 0.004 0.000 0.313 66 W C 2.994 179.454 176.519 -0.099 0.000 1.221 66 W CA 1.709 58.993 57.345 -0.101 0.000 1.266 66 W CB -1.390 27.965 29.460 -0.175 0.000 1.150 66 W HN 0.360 nan 8.180 nan 0.000 0.496 67 H N -0.850 118.365 119.070 0.241 0.000 2.352 67 H HA -0.118 4.440 4.556 0.003 0.000 0.299 67 H C 2.267 177.659 175.328 0.107 0.000 1.097 67 H CA 2.183 58.315 56.048 0.141 0.000 1.311 67 H CB -0.888 28.936 29.762 0.104 0.000 1.377 67 H HN -0.045 nan 8.280 nan 0.000 0.504 68 V N 1.290 121.337 119.914 0.223 0.000 2.295 68 V HA -0.274 3.848 4.120 0.004 0.000 0.246 68 V C 2.496 178.676 176.094 0.142 0.000 1.049 68 V CA 1.797 64.193 62.300 0.160 0.000 1.024 68 V CB -0.531 31.365 31.823 0.122 0.000 0.648 68 V HN 0.419 nan 8.190 nan 0.000 0.447 69 Q N -0.623 119.248 119.800 0.119 0.000 2.096 69 Q HA -0.268 4.074 4.340 0.004 0.000 0.204 69 Q C 2.165 178.198 176.000 0.055 0.000 0.982 69 Q CA 1.906 57.751 55.803 0.070 0.000 0.850 69 Q CB -0.304 28.453 28.738 0.031 0.000 0.901 69 Q HN 0.635 nan 8.270 nan 0.000 0.422 70 D N 0.154 120.591 120.400 0.061 0.000 2.097 70 D HA -0.164 4.479 4.640 0.004 0.000 0.197 70 D C 1.902 178.249 176.300 0.077 0.000 0.984 70 D CA 1.129 55.159 54.000 0.050 0.000 0.826 70 D CB 0.134 40.961 40.800 0.046 0.000 0.973 70 D HN 0.094 nan 8.370 nan 0.000 0.460 71 Q N -0.503 119.361 119.800 0.106 0.000 2.167 71 Q HA -0.031 4.311 4.340 0.004 0.000 0.202 71 Q C 2.169 178.223 176.000 0.089 0.000 0.970 71 Q CA 0.768 56.629 55.803 0.097 0.000 0.855 71 Q CB -0.224 28.577 28.738 0.106 0.000 0.911 71 Q HN 0.492 nan 8.270 nan 0.000 0.438 72 M N -0.148 119.511 119.600 0.097 0.000 2.502 72 M HA 0.001 4.483 4.480 0.004 0.000 0.243 72 M C -0.240 176.111 176.300 0.085 0.000 1.130 72 M CA 0.157 55.514 55.300 0.096 0.000 1.055 72 M CB 0.295 32.972 32.600 0.128 0.000 1.457 72 M HN -0.029 nan 8.290 nan 0.000 0.488 73 D N 1.490 121.938 120.400 0.080 0.000 2.716 73 D HA -0.165 4.477 4.640 0.004 0.000 0.239 73 D C -0.596 175.773 176.300 0.114 0.000 1.125 73 D CA 0.611 54.671 54.000 0.100 0.000 0.681 73 D CB -1.126 39.740 40.800 0.111 0.000 1.070 73 D HN 0.389 nan 8.370 nan 0.000 0.432 74 L N 0.170 121.391 121.223 -0.002 0.000 3.168 74 L HA 0.325 4.667 4.340 0.004 0.000 0.277 74 L C 1.789 178.460 176.870 -0.330 0.000 1.308 74 L CA -0.370 54.316 54.840 -0.255 0.000 0.976 74 L CB 0.128 42.110 42.059 -0.129 0.000 1.383 74 L HN 0.106 nan 8.230 nan 0.000 0.572 75 M N -0.658 118.853 119.600 -0.148 0.000 2.562 75 M HA -0.084 4.398 4.480 0.004 0.000 0.257 75 M C 1.465 177.709 176.300 -0.093 0.000 1.099 75 M CA 1.563 56.802 55.300 -0.102 0.000 1.099 75 M CB -0.058 32.510 32.600 -0.053 0.000 1.427 75 M HN 0.470 nan 8.290 nan 0.000 0.489 76 Y N -1.062 119.233 120.300 -0.009 0.000 2.458 76 Y HA 0.417 4.969 4.550 0.004 0.000 0.256 76 Y C 0.592 176.493 175.900 0.002 0.000 1.159 76 Y CA -1.264 56.830 58.100 -0.010 0.000 1.261 76 Y CB -1.191 37.265 38.460 -0.007 0.000 1.119 76 Y HN -0.032 nan 8.280 nan 0.000 0.524 77 V N -0.447 119.211 119.914 -0.427 0.000 2.881 77 V HA 0.423 4.545 4.120 0.004 0.000 0.303 77 V C -2.441 173.599 176.094 -0.092 0.000 1.070 77 V CA -2.589 59.579 62.300 -0.220 0.000 1.074 77 V CB 0.482 32.154 31.823 -0.252 0.000 1.012 77 V HN -0.027 nan 8.190 nan 0.000 0.482 78 P HA 0.331 nan 4.420 nan 0.000 0.268 78 P C -0.776 176.427 177.300 -0.162 0.000 1.204 78 P CA 0.033 63.085 63.100 -0.080 0.000 0.768 78 P CB 0.801 32.455 31.700 -0.076 0.000 0.842 79 V N 4.414 124.223 119.914 -0.175 0.000 2.531 79 V HA 0.245 4.367 4.120 0.004 0.000 0.301 79 V C -0.017 175.826 176.094 -0.418 0.000 1.034 79 V CA -0.733 61.373 62.300 -0.323 0.000 0.865 79 V CB 2.365 34.020 31.823 -0.280 0.000 0.995 79 V HN 0.201 nan 8.190 nan 0.000 0.424 80 V N 4.759 124.332 119.914 -0.568 0.000 2.350 80 V HA 0.384 4.506 4.120 0.004 0.000 0.276 80 V C -0.482 175.381 176.094 -0.386 0.000 1.028 80 V CA -0.586 61.461 62.300 -0.422 0.000 0.860 80 V CB 0.989 32.497 31.823 -0.524 0.000 0.990 80 V HN 0.908 nan 8.190 nan 0.000 0.453 81 H N 2.340 121.381 119.070 -0.048 0.000 2.552 81 H HA 0.617 5.175 4.556 0.003 0.000 0.311 81 H C 0.096 175.435 175.328 0.018 0.000 1.071 81 H CA 0.047 56.084 56.048 -0.017 0.000 1.307 81 H CB 1.421 31.168 29.762 -0.025 0.000 1.416 81 H HN 0.612 nan 8.280 nan 0.000 0.464 82 S N 3.863 119.625 115.700 0.103 0.000 2.557 82 S HA 0.080 4.552 4.470 0.004 0.000 0.291 82 S C 0.819 175.424 174.600 0.008 0.000 1.116 82 S CA -1.027 57.203 58.200 0.050 0.000 0.992 82 S CB 0.616 63.785 63.200 -0.053 0.000 1.028 82 S HN 0.867 nan 8.310 nan 0.000 0.484 83 W N 5.567 126.881 121.300 0.023 0.000 2.387 83 W HA -0.105 4.556 4.660 0.002 0.000 0.272 83 W C 0.922 177.395 176.519 -0.076 0.000 1.224 83 W CA 0.592 57.912 57.345 -0.042 0.000 1.210 83 W CB -0.701 28.835 29.460 0.128 0.000 1.125 83 W HN 0.719 nan 8.180 nan 0.000 0.572 84 R N 0.924 120.869 120.500 -0.925 0.000 2.193 84 R HA -0.038 4.304 4.340 0.004 0.000 0.229 84 R C 2.080 178.174 176.300 -0.344 0.000 1.110 84 R CA 1.171 56.763 56.100 -0.847 0.000 0.988 84 R CB -0.391 29.409 30.300 -0.834 0.000 0.871 84 R HN 0.305 nan 8.270 nan 0.000 0.458 85 L N 0.767 121.871 121.223 -0.198 0.000 2.607 85 L HA 0.084 4.426 4.340 0.004 0.000 0.228 85 L C -0.075 176.786 176.870 -0.015 0.000 1.123 85 L CA -0.427 54.375 54.840 -0.064 0.000 0.890 85 L CB -0.175 41.885 42.059 0.002 0.000 1.103 85 L HN 0.047 nan 8.230 nan 0.000 0.468 86 N N 1.430 120.035 118.700 -0.159 0.000 2.345 86 N HA -0.071 4.671 4.740 0.004 0.000 0.243 86 N C 0.338 175.674 175.510 -0.291 0.000 1.246 86 N CA 0.234 53.050 53.050 -0.388 0.000 0.863 86 N CB 0.313 38.290 38.487 -0.849 0.000 1.096 86 N HN 0.053 nan 8.380 nan 0.000 0.446 87 E N 0.840 120.677 120.200 -0.606 0.000 2.459 87 E HA -0.132 4.220 4.350 0.004 0.000 0.264 87 E C -0.104 176.550 176.600 0.089 0.000 1.055 87 E CA -0.043 56.229 56.400 -0.212 0.000 0.957 87 E CB 0.450 30.014 29.700 -0.227 0.000 0.952 87 E HN 0.353 nan 8.360 nan 0.000 0.448 88 R N 2.783 123.315 120.500 0.053 0.000 2.537 88 R HA -0.087 4.256 4.340 0.004 0.000 0.281 88 R C -0.178 176.143 176.300 0.035 0.000 0.988 88 R CA -0.080 56.040 56.100 0.034 0.000 1.077 88 R CB 0.214 30.435 30.300 -0.132 0.000 0.932 88 R HN 0.586 nan 8.270 nan 0.000 0.409 89 H N 4.237 123.254 119.070 -0.088 0.000 2.899 89 H HA -0.055 4.503 4.556 0.004 0.000 0.303 89 H C -0.375 174.826 175.328 -0.211 0.000 1.042 89 H CA 0.489 56.344 56.048 -0.322 0.000 1.479 89 H CB 0.598 29.900 29.762 -0.767 0.000 1.493 89 H HN 0.643 nan 8.280 nan 0.000 0.534 90 Y N 3.876 124.098 120.300 -0.131 0.000 2.461 90 Y HA 0.097 4.649 4.550 0.003 0.000 0.277 90 Y C 1.722 177.551 175.900 -0.119 0.000 1.182 90 Y CA 0.527 58.570 58.100 -0.095 0.000 1.276 90 Y CB -0.036 38.380 38.460 -0.074 0.000 1.087 90 Y HN 1.071 nan 8.280 nan 0.000 0.519 91 G N 0.931 109.891 108.800 0.265 0.000 2.582 91 G HA2 -0.366 3.596 3.960 0.004 0.000 0.288 91 G HA3 -0.366 3.596 3.960 0.004 0.000 0.288 91 G C 1.358 176.239 174.900 -0.031 0.000 1.247 91 G CA 0.434 45.587 45.100 0.088 0.000 0.972 91 G HN 0.606 nan 8.290 nan 0.000 0.557 92 A N -0.582 122.149 122.820 -0.149 0.000 2.216 92 A HA 0.366 4.688 4.320 0.004 0.000 0.214 92 A C 2.496 179.939 177.584 -0.234 0.000 1.160 92 A CA 1.831 53.768 52.037 -0.166 0.000 0.725 92 A CB -0.341 18.542 19.000 -0.195 0.000 0.784 92 A HN 0.824 nan 8.150 nan 0.000 0.472 93 L N -0.089 120.920 121.223 -0.358 0.000 2.291 93 L HA -0.032 4.310 4.340 0.004 0.000 0.214 93 L C 0.722 177.445 176.870 -0.244 0.000 1.120 93 L CA -0.014 54.537 54.840 -0.482 0.000 0.799 93 L CB -0.510 40.930 42.059 -1.032 0.000 0.925 93 L HN 0.182 nan 8.230 nan 0.000 0.446 94 S N 0.652 116.300 115.700 -0.086 0.000 2.596 94 S HA 0.223 4.695 4.470 0.004 0.000 0.298 94 S C 1.249 175.914 174.600 0.109 0.000 1.255 94 S CA 0.675 58.938 58.200 0.105 0.000 1.083 94 S CB 0.561 63.839 63.200 0.131 0.000 0.837 94 S HN 0.615 nan 8.310 nan 0.000 0.499 95 G N 2.254 111.082 108.800 0.046 0.000 2.217 95 G HA2 -0.216 3.746 3.960 0.004 0.000 0.246 95 G HA3 -0.216 3.746 3.960 0.004 0.000 0.246 95 G C 0.047 174.711 174.900 -0.394 0.000 0.990 95 G CA -0.289 44.527 45.100 -0.474 0.000 0.627 95 G HN 0.589 nan 8.290 nan 0.000 0.522 96 L N 1.323 122.481 121.223 -0.110 0.000 2.397 96 L HA 0.290 4.632 4.340 0.004 0.000 0.271 96 L C 0.902 177.729 176.870 -0.071 0.000 1.148 96 L CA -0.745 54.080 54.840 -0.024 0.000 0.825 96 L CB 0.675 42.798 42.059 0.108 0.000 1.117 96 L HN 0.290 nan 8.230 nan 0.000 0.456 97 N N 2.471 121.100 118.700 -0.119 0.000 2.483 97 N HA -0.017 4.725 4.740 0.004 0.000 0.264 97 N C 0.599 176.017 175.510 -0.153 0.000 1.197 97 N CA 0.128 53.072 53.050 -0.176 0.000 0.927 97 N CB 1.096 39.507 38.487 -0.126 0.000 1.065 97 N HN 0.575 nan 8.380 nan 0.000 0.461 98 K N 2.898 123.070 120.400 -0.380 0.000 2.103 98 K HA -0.078 4.244 4.320 0.004 0.000 0.204 98 K C 1.715 178.263 176.600 -0.088 0.000 1.052 98 K CA 1.266 57.282 56.287 -0.452 0.000 0.945 98 K CB -0.070 31.968 32.500 -0.770 0.000 0.722 98 K HN 0.621 nan 8.250 nan 0.000 0.443 99 A N 2.144 124.912 122.820 -0.087 0.000 1.873 99 A HA -0.194 4.129 4.320 0.004 0.000 0.215 99 A C 1.979 179.572 177.584 0.014 0.000 1.186 99 A CA 1.394 53.415 52.037 -0.027 0.000 0.616 99 A CB -0.414 18.561 19.000 -0.041 0.000 0.823 99 A HN 0.277 nan 8.150 nan 0.000 0.442 100 E N -0.753 119.452 120.200 0.008 0.000 2.085 100 E HA -0.158 4.195 4.350 0.004 0.000 0.194 100 E C 2.054 178.713 176.600 0.099 0.000 0.994 100 E CA 1.679 58.098 56.400 0.032 0.000 0.801 100 E CB -0.364 29.345 29.700 0.014 0.000 0.743 100 E HN 0.614 nan 8.360 nan 0.000 0.453 101 T N 0.798 115.465 114.554 0.189 0.000 2.746 101 T HA -0.132 4.220 4.350 0.004 0.000 0.267 101 T C 1.975 176.890 174.700 0.359 0.000 1.039 101 T CA 1.173 63.495 62.100 0.370 0.000 1.142 101 T CB -0.168 69.011 68.868 0.518 0.000 0.866 101 T HN 0.256 nan 8.240 nan 0.000 0.444 102 A N 1.578 124.535 122.820 0.228 0.000 1.873 102 A HA 0.201 4.524 4.320 0.004 0.000 0.215 102 A C 2.691 180.327 177.584 0.087 0.000 1.186 102 A CA 1.773 53.903 52.037 0.155 0.000 0.616 102 A CB -1.243 17.816 19.000 0.099 0.000 0.823 102 A HN 0.485 nan 8.150 nan 0.000 0.442 103 A N -0.093 122.758 122.820 0.052 0.000 1.903 103 A HA -0.279 4.043 4.320 0.004 0.000 0.219 103 A C 2.154 179.715 177.584 -0.039 0.000 1.191 103 A CA 2.440 54.480 52.037 0.004 0.000 0.638 103 A CB -0.523 18.474 19.000 -0.004 0.000 0.823 103 A HN 0.582 nan 8.150 nan 0.000 0.451 104 K N -2.247 118.110 120.400 -0.072 0.000 2.031 104 K HA -0.092 4.230 4.320 0.004 0.000 0.205 104 K C 1.502 177.863 176.600 -0.400 0.000 1.049 104 K CA 1.619 57.731 56.287 -0.292 0.000 0.939 104 K CB -0.210 32.026 32.500 -0.440 0.000 0.717 104 K HN 0.557 nan 8.250 nan 0.000 0.438 105 Y N -0.413 119.919 120.300 0.052 0.000 2.458 105 Y HA 0.307 4.859 4.550 0.003 0.000 0.254 105 Y C 0.638 176.501 175.900 -0.063 0.000 1.120 105 Y CA 0.223 58.330 58.100 0.011 0.000 1.282 105 Y CB 1.171 39.661 38.460 0.050 0.000 1.109 105 Y HN 0.266 nan 8.280 nan 0.000 0.526 106 G N 0.568 109.406 108.800 0.063 0.000 2.692 106 G HA2 -0.222 3.740 3.960 0.004 0.000 0.686 106 G HA3 -0.222 3.740 3.960 0.004 0.000 0.686 106 G C -0.273 174.624 174.900 -0.005 0.000 1.243 106 G CA -0.273 44.833 45.100 0.010 0.000 0.782 106 G HN 0.128 nan 8.290 nan 0.000 0.625 107 D N 0.783 121.179 120.400 -0.007 0.000 2.117 107 D HA -0.031 4.611 4.640 0.004 0.000 0.197 107 D C 2.266 178.540 176.300 -0.043 0.000 0.987 107 D CA 1.760 55.757 54.000 -0.005 0.000 0.829 107 D CB -0.014 40.787 40.800 0.003 0.000 0.961 107 D HN 0.627 nan 8.370 nan 0.000 0.460 108 E N 0.465 120.627 120.200 -0.064 0.000 2.049 108 E HA -0.228 4.124 4.350 0.004 0.000 0.198 108 E C 1.972 178.461 176.600 -0.186 0.000 1.007 108 E CA 1.241 57.585 56.400 -0.093 0.000 0.809 108 E CB -0.216 29.435 29.700 -0.081 0.000 0.749 108 E HN 0.103 nan 8.360 nan 0.000 0.450 109 Q N 0.273 119.911 119.800 -0.270 0.000 2.050 109 Q HA -0.112 4.230 4.340 0.004 0.000 0.202 109 Q C 2.086 177.605 176.000 -0.803 0.000 0.980 109 Q CA 1.549 57.005 55.803 -0.578 0.000 0.840 109 Q CB -0.357 27.985 28.738 -0.660 0.000 0.898 109 Q HN 0.215 nan 8.270 nan 0.000 0.424 110 V N 0.805 120.446 119.914 -0.456 0.000 2.490 110 V HA -0.212 3.910 4.120 0.004 0.000 0.250 110 V C 2.267 178.353 176.094 -0.013 0.000 1.061 110 V CA 1.409 63.614 62.300 -0.158 0.000 1.064 110 V CB -0.793 31.096 31.823 0.110 0.000 0.670 110 V HN 0.434 nan 8.190 nan 0.000 0.461 111 L N 1.353 122.546 121.223 -0.050 0.000 2.013 111 L HA -0.173 4.169 4.340 0.004 0.000 0.212 111 L C 2.547 179.423 176.870 0.009 0.000 1.073 111 L CA 2.752 57.597 54.840 0.008 0.000 0.753 111 L CB -0.712 41.337 42.059 -0.017 0.000 0.890 111 L HN 0.316 nan 8.230 nan 0.000 0.432 112 V N -3.516 116.339 119.914 -0.098 0.000 2.343 112 V HA -0.223 3.899 4.120 0.004 0.000 0.247 112 V C 2.264 178.416 176.094 0.096 0.000 1.051 112 V CA 1.617 63.886 62.300 -0.050 0.000 1.036 112 V CB -1.616 30.125 31.823 -0.136 0.000 0.654 112 V HN 0.527 nan 8.190 nan 0.000 0.451 113 W N 1.232 122.544 121.300 0.019 0.000 2.342 113 W HA 0.004 4.665 4.660 0.001 0.000 0.297 113 W C 2.900 179.481 176.519 0.103 0.000 1.213 113 W CA 1.607 58.961 57.345 0.015 0.000 1.251 113 W CB -0.858 28.557 29.460 -0.074 0.000 1.136 113 W HN 0.264 nan 8.180 nan 0.000 0.526 114 R N -0.711 119.998 120.500 0.348 0.000 2.127 114 R HA 0.020 4.362 4.340 0.004 0.000 0.217 114 R C 2.167 178.596 176.300 0.215 0.000 1.074 114 R CA 0.941 57.244 56.100 0.339 0.000 0.991 114 R CB -0.106 30.395 30.300 0.334 0.000 0.895 114 R HN 0.056 nan 8.270 nan 0.000 0.450 115 R N -0.886 119.713 120.500 0.165 0.000 2.453 115 R HA 0.157 4.500 4.340 0.004 0.000 0.233 115 R C 0.110 176.486 176.300 0.125 0.000 0.895 115 R CA -0.060 56.118 56.100 0.131 0.000 1.028 115 R CB 1.036 31.401 30.300 0.107 0.000 1.255 115 R HN -0.086 nan 8.270 nan 0.000 0.571 116 S N 0.660 116.430 115.700 0.116 0.000 2.509 116 S HA -0.092 4.380 4.470 0.004 0.000 0.287 116 S C 0.846 175.519 174.600 0.121 0.000 1.248 116 S CA -0.267 57.999 58.200 0.110 0.000 1.089 116 S CB 0.261 63.515 63.200 0.090 0.000 0.900 116 S HN 0.312 nan 8.310 nan 0.000 0.496 117 Y N 4.614 124.932 120.300 0.030 0.000 2.207 117 Y HA -0.149 4.402 4.550 0.001 0.000 0.287 117 Y C 1.766 177.676 175.900 0.017 0.000 1.156 117 Y CA 2.454 60.566 58.100 0.020 0.000 1.182 117 Y CB 0.079 38.547 38.460 0.014 0.000 0.979 117 Y HN 0.838 nan 8.280 nan 0.000 0.521 118 D N -1.352 119.059 120.400 0.018 0.000 2.469 118 D HA 0.085 4.727 4.640 0.004 0.000 0.215 118 D C -0.374 175.908 176.300 -0.030 0.000 1.154 118 D CA 0.491 54.456 54.000 -0.058 0.000 0.832 118 D CB -0.714 40.116 40.800 0.050 0.000 1.008 118 D HN 0.229 nan 8.370 nan 0.000 0.506 119 T N -0.830 113.725 114.554 0.002 0.000 2.847 119 T HA 0.579 4.931 4.350 0.004 0.000 0.291 119 T C -2.957 171.767 174.700 0.040 0.000 0.998 119 T CA -1.625 60.490 62.100 0.026 0.000 0.967 119 T CB 2.671 71.575 68.868 0.058 0.000 0.954 119 T HN -0.168 nan 8.240 nan 0.000 0.441 120 P HA 0.465 nan 4.420 nan 0.000 0.278 120 P C -2.689 174.602 177.300 -0.015 0.000 1.258 120 P CA -1.811 61.275 63.100 -0.024 0.000 0.811 120 P CB -0.145 31.504 31.700 -0.085 0.000 1.063 121 P HA 0.172 nan 4.420 nan 0.000 0.271 121 P C -2.368 174.666 177.300 -0.442 0.000 1.238 121 P CA -1.029 61.805 63.100 -0.444 0.000 0.794 121 P CB -1.618 29.866 31.700 -0.360 0.000 0.959 122 P HA 0.106 nan 4.420 nan 0.000 0.268 122 P C -0.511 176.603 177.300 -0.311 0.000 1.205 122 P CA 0.317 63.165 63.100 -0.420 0.000 0.771 122 P CB 0.165 31.561 31.700 -0.506 0.000 0.858 123 A N 3.838 126.529 122.820 -0.215 0.000 2.351 123 A HA 0.336 4.659 4.320 0.004 0.000 0.257 123 A C 0.168 177.660 177.584 -0.154 0.000 1.087 123 A CA -0.516 51.409 52.037 -0.186 0.000 0.798 123 A CB -0.301 18.601 19.000 -0.163 0.000 1.033 123 A HN 0.521 nan 8.150 nan 0.000 0.488 124 L N 1.534 122.677 121.223 -0.133 0.000 2.483 124 L HA 0.089 4.432 4.340 0.004 0.000 0.276 124 L C 0.621 177.446 176.870 -0.075 0.000 1.213 124 L CA -0.404 54.385 54.840 -0.086 0.000 0.843 124 L CB 0.169 42.191 42.059 -0.061 0.000 1.107 124 L HN 0.637 nan 8.230 nan 0.000 0.487 125 E N 3.271 123.444 120.200 -0.046 0.000 2.437 125 E HA -0.015 4.338 4.350 0.004 0.000 0.263 125 E C -1.496 175.110 176.600 0.009 0.000 1.030 125 E CA -1.511 54.876 56.400 -0.022 0.000 0.934 125 E CB 0.234 29.927 29.700 -0.012 0.000 0.943 125 E HN 0.347 nan 8.360 nan 0.000 0.444 126 P HA -0.116 nan 4.420 nan 0.000 0.218 126 P C 1.023 178.397 177.300 0.124 0.000 1.148 126 P CA 1.367 64.536 63.100 0.114 0.000 0.822 126 P CB 0.213 31.944 31.700 0.052 0.000 0.784 127 G N -0.869 107.966 108.800 0.060 0.000 3.088 127 G HA2 -0.062 3.900 3.960 0.004 0.000 0.212 127 G HA3 -0.062 3.900 3.960 0.004 0.000 0.212 127 G C 0.364 175.292 174.900 0.047 0.000 1.173 127 G CA -0.126 45.006 45.100 0.053 0.000 0.779 127 G HN 0.203 nan 8.290 nan 0.000 0.540 128 D N 0.124 120.548 120.400 0.041 0.000 2.399 128 D HA 0.251 4.893 4.640 0.004 0.000 0.241 128 D C 1.585 177.910 176.300 0.041 0.000 1.133 128 D CA 0.587 54.605 54.000 0.030 0.000 0.890 128 D CB 1.094 41.903 40.800 0.016 0.000 1.201 128 D HN 0.250 nan 8.370 nan 0.000 0.432 129 E N 3.621 123.845 120.200 0.041 0.000 2.153 129 E HA -0.190 4.162 4.350 0.004 0.000 0.194 129 E C 2.013 178.645 176.600 0.053 0.000 0.988 129 E CA 1.170 57.599 56.400 0.048 0.000 0.811 129 E CB -0.441 29.287 29.700 0.047 0.000 0.746 129 E HN 0.590 nan 8.360 nan 0.000 0.466 130 R N -0.091 120.440 120.500 0.053 0.000 2.307 130 R HA 0.329 4.671 4.340 0.004 0.000 0.199 130 R C 1.391 177.717 176.300 0.044 0.000 1.000 130 R CA 0.254 56.392 56.100 0.062 0.000 1.023 130 R CB -0.145 30.198 30.300 0.072 0.000 0.908 130 R HN 0.411 nan 8.270 nan 0.000 0.473 131 A N 2.319 125.142 122.820 0.003 0.000 2.406 131 A HA 0.154 4.476 4.320 0.004 0.000 0.243 131 A C -1.504 175.989 177.584 -0.151 0.000 1.082 131 A CA -0.957 51.011 52.037 -0.115 0.000 0.786 131 A CB 0.059 19.008 19.000 -0.086 0.000 1.029 131 A HN 0.043 nan 8.150 nan 0.000 0.495 132 P HA 0.079 nan 4.420 nan 0.000 0.261 132 P C 0.079 177.353 177.300 -0.042 0.000 1.268 132 P CA 0.570 63.591 63.100 -0.131 0.000 0.833 132 P CB 0.062 31.588 31.700 -0.291 0.000 1.231 133 Y N 0.880 121.218 120.300 0.064 0.000 2.439 133 Y HA 0.124 4.676 4.550 0.003 0.000 0.292 133 Y C 2.519 178.449 175.900 0.050 0.000 1.130 133 Y CA 0.975 59.096 58.100 0.036 0.000 1.254 133 Y CB -1.101 37.354 38.460 -0.008 0.000 1.000 133 Y HN -0.002 nan 8.280 nan 0.000 0.554 134 A N -1.045 121.884 122.820 0.181 0.000 2.308 134 A HA 0.043 4.365 4.320 0.004 0.000 0.217 134 A C 0.318 177.948 177.584 0.077 0.000 1.216 134 A CA -0.091 52.013 52.037 0.112 0.000 0.864 134 A CB -0.167 18.886 19.000 0.088 0.000 0.902 134 A HN 0.133 nan 8.150 nan 0.000 0.499 135 D N 0.617 121.080 120.400 0.105 0.000 2.277 135 D HA 0.213 4.856 4.640 0.004 0.000 0.249 135 D C -1.657 174.603 176.300 -0.067 0.000 1.134 135 D CA -1.795 52.223 54.000 0.031 0.000 0.863 135 D CB 1.610 42.478 40.800 0.114 0.000 1.143 135 D HN 0.012 nan 8.370 nan 0.000 0.458 136 P HA -0.081 nan 4.420 nan 0.000 0.222 136 P C 1.060 178.226 177.300 -0.224 0.000 1.147 136 P CA 0.750 63.778 63.100 -0.121 0.000 0.790 136 P CB 0.337 31.979 31.700 -0.097 0.000 0.780 137 R N -1.191 119.049 120.500 -0.433 0.000 2.152 137 R HA -0.117 4.225 4.340 0.004 0.000 0.232 137 R C 1.163 177.062 176.300 -0.669 0.000 1.117 137 R CA 1.272 56.972 56.100 -0.668 0.000 0.981 137 R CB -0.540 29.106 30.300 -1.091 0.000 0.870 137 R HN 0.335 nan 8.270 nan 0.000 0.451 138 Y N -1.473 118.792 120.300 -0.058 0.000 2.584 138 Y HA 0.409 4.961 4.550 0.005 0.000 0.254 138 Y C 1.600 177.440 175.900 -0.101 0.000 1.177 138 Y CA -0.608 57.413 58.100 -0.130 0.000 1.216 138 Y CB -0.121 38.267 38.460 -0.120 0.000 1.172 138 Y HN -0.029 nan 8.280 nan 0.000 0.529 139 A N 1.121 123.942 122.820 0.002 0.000 1.986 139 A HA -0.214 4.108 4.320 0.004 0.000 0.220 139 A C 2.216 179.806 177.584 0.010 0.000 1.171 139 A CA 2.387 54.432 52.037 0.012 0.000 0.640 139 A CB -0.620 18.375 19.000 -0.008 0.000 0.811 139 A HN 0.379 nan 8.150 nan 0.000 0.451 140 K N -0.818 119.584 120.400 0.003 0.000 2.358 140 K HA 0.561 4.884 4.320 0.004 0.000 0.197 140 K C 0.301 176.900 176.600 -0.001 0.000 1.025 140 K CA 0.543 56.838 56.287 0.013 0.000 1.104 140 K CB -0.468 32.053 32.500 0.035 0.000 0.855 140 K HN 0.237 nan 8.250 nan 0.000 0.531 141 V N 3.205 123.078 119.914 -0.069 0.000 2.461 141 V HA 0.227 4.349 4.120 0.004 0.000 0.275 141 V C -2.409 173.630 176.094 -0.093 0.000 1.047 141 V CA -2.068 60.130 62.300 -0.169 0.000 0.955 141 V CB 1.306 32.781 31.823 -0.579 0.000 0.988 141 V HN 0.264 nan 8.190 nan 0.000 0.471 142 P HA 0.120 nan 4.420 nan 0.000 0.266 142 P C 0.578 177.860 177.300 -0.030 0.000 1.195 142 P CA -0.096 62.992 63.100 -0.019 0.000 0.768 142 P CB 0.555 32.259 31.700 0.006 0.000 0.838 143 R N 2.973 123.469 120.500 -0.006 0.000 2.127 143 R HA -0.183 4.160 4.340 0.004 0.000 0.238 143 R C 1.922 178.250 176.300 0.047 0.000 1.134 143 R CA 1.572 57.695 56.100 0.038 0.000 0.975 143 R CB -0.412 29.860 30.300 -0.046 0.000 0.865 143 R HN 0.584 nan 8.270 nan 0.000 0.447 144 E N 0.068 120.266 120.200 -0.003 0.000 2.427 144 E HA -0.173 4.179 4.350 0.004 0.000 0.196 144 E C 0.883 177.477 176.600 -0.011 0.000 1.028 144 E CA 0.945 57.341 56.400 -0.008 0.000 0.864 144 E CB 0.052 29.743 29.700 -0.015 0.000 0.813 144 E HN 0.495 nan 8.360 nan 0.000 0.514 145 Q N 0.426 120.213 119.800 -0.021 0.000 2.392 145 Q HA 0.253 4.595 4.340 0.004 0.000 0.203 145 Q C 0.444 176.387 176.000 -0.095 0.000 0.917 145 Q CA -0.050 55.747 55.803 -0.009 0.000 0.939 145 Q CB 0.534 29.298 28.738 0.043 0.000 1.063 145 Q HN 0.253 nan 8.270 nan 0.000 0.516 146 L N 4.055 125.180 121.223 -0.162 0.000 2.313 146 L HA 0.241 4.583 4.340 0.004 0.000 0.282 146 L C -1.956 174.693 176.870 -0.368 0.000 1.092 146 L CA -1.742 52.914 54.840 -0.306 0.000 0.831 146 L CB 0.268 42.145 42.059 -0.302 0.000 1.159 146 L HN -0.064 nan 8.230 nan 0.000 0.442 147 P HA 0.143 nan 4.420 nan 0.000 0.279 147 P C 0.130 176.829 177.300 -1.002 0.000 1.239 147 P CA -0.385 62.308 63.100 -0.679 0.000 0.789 147 P CB 1.575 32.838 31.700 -0.727 0.000 0.933 148 L N 0.513 121.270 121.223 -0.777 0.000 2.616 148 L HA 0.232 4.574 4.340 0.004 0.000 0.229 148 L C 1.130 177.532 176.870 -0.780 0.000 1.110 148 L CA 0.524 54.899 54.840 -0.776 0.000 0.884 148 L CB 0.301 42.148 42.059 -0.352 0.000 1.115 148 L HN 0.527 nan 8.230 nan 0.000 0.481 149 T N -0.572 113.553 114.554 -0.715 0.000 2.831 149 T HA 0.350 4.702 4.350 0.004 0.000 0.333 149 T C -1.869 172.648 174.700 -0.305 0.000 1.684 149 T CA -0.525 61.354 62.100 -0.369 0.000 1.049 149 T CB 1.801 70.536 68.868 -0.222 0.000 1.518 149 T HN 0.092 nan 8.240 nan 0.000 0.491 150 E N 0.773 120.870 120.200 -0.171 0.000 2.366 150 E HA 0.540 4.892 4.350 0.004 0.000 0.278 150 E C -0.637 175.886 176.600 -0.129 0.000 0.923 150 E CA -1.006 55.305 56.400 -0.148 0.000 0.761 150 E CB 1.785 31.419 29.700 -0.110 0.000 1.231 150 E HN 0.940 nan 8.360 nan 0.000 0.443 151 C N 0.296 119.514 119.300 -0.136 0.000 2.328 151 C HA 0.449 4.911 4.460 0.004 0.000 0.378 151 C C 1.753 176.622 174.990 -0.201 0.000 1.249 151 C CA -0.805 58.124 59.018 -0.148 0.000 2.204 151 C CB -0.026 27.619 27.740 -0.158 0.000 2.218 151 C HN 0.954 nan 8.230 nan 0.000 0.564 152 L N 1.321 122.408 121.223 -0.227 0.000 2.079 152 L HA -0.096 4.246 4.340 0.004 0.000 0.210 152 L C 2.682 179.291 176.870 -0.434 0.000 1.081 152 L CA 2.063 56.765 54.840 -0.230 0.000 0.752 152 L CB -0.983 41.041 42.059 -0.059 0.000 0.896 152 L HN 0.939 nan 8.230 nan 0.000 0.433 153 K N -0.586 119.258 120.400 -0.926 0.000 2.089 153 K HA -0.243 4.079 4.320 0.004 0.000 0.210 153 K C 1.718 178.146 176.600 -0.287 0.000 1.048 153 K CA 2.060 57.866 56.287 -0.802 0.000 0.926 153 K CB -0.226 31.815 32.500 -0.766 0.000 0.714 153 K HN 0.476 nan 8.250 nan 0.000 0.448 154 D N -0.299 119.968 120.400 -0.223 0.000 2.117 154 D HA -0.119 4.523 4.640 0.004 0.000 0.197 154 D C 1.855 178.116 176.300 -0.066 0.000 0.987 154 D CA 1.563 55.496 54.000 -0.112 0.000 0.829 154 D CB -0.385 40.354 40.800 -0.101 0.000 0.961 154 D HN 0.309 nan 8.370 nan 0.000 0.460 155 T N 1.251 115.759 114.554 -0.075 0.000 2.708 155 T HA -0.107 4.246 4.350 0.004 0.000 0.266 155 T C 2.368 177.044 174.700 -0.039 0.000 1.037 155 T CA 0.844 62.928 62.100 -0.026 0.000 1.146 155 T CB -0.449 68.405 68.868 -0.023 0.000 0.865 155 T HN -0.036 nan 8.240 nan 0.000 0.435 156 V N 1.973 121.861 119.914 -0.045 0.000 2.252 156 V HA -0.253 3.869 4.120 0.004 0.000 0.249 156 V C 2.934 179.001 176.094 -0.045 0.000 1.056 156 V CA 1.923 64.208 62.300 -0.025 0.000 1.022 156 V CB -1.324 30.534 31.823 0.058 0.000 0.641 156 V HN 0.568 nan 8.190 nan 0.000 0.445 157 A N 0.331 123.129 122.820 -0.035 0.000 1.940 157 A HA -0.275 4.047 4.320 0.004 0.000 0.219 157 A C 2.398 179.958 177.584 -0.041 0.000 1.176 157 A CA 2.216 54.236 52.037 -0.028 0.000 0.631 157 A CB -0.568 18.424 19.000 -0.013 0.000 0.814 157 A HN 0.641 nan 8.150 nan 0.000 0.446 158 R N -0.661 119.812 120.500 -0.044 0.000 2.119 158 R HA 0.017 4.359 4.340 0.004 0.000 0.222 158 R C 1.564 177.740 176.300 -0.207 0.000 1.088 158 R CA 1.464 57.511 56.100 -0.088 0.000 0.984 158 R CB -0.404 29.894 30.300 -0.002 0.000 0.884 158 R HN 0.210 nan 8.270 nan 0.000 0.447 159 V N 1.572 121.390 119.914 -0.160 0.000 2.379 159 V HA -0.163 3.959 4.120 0.004 0.000 0.245 159 V C 2.344 178.338 176.094 -0.167 0.000 1.044 159 V CA 1.426 63.620 62.300 -0.177 0.000 1.036 159 V CB -0.318 31.425 31.823 -0.133 0.000 0.664 159 V HN 0.315 nan 8.190 nan 0.000 0.453 160 L N -0.164 120.962 121.223 -0.162 0.000 2.141 160 L HA -0.075 4.267 4.340 0.004 0.000 0.209 160 L C -0.155 176.645 176.870 -0.115 0.000 1.094 160 L CA 1.256 55.980 54.840 -0.193 0.000 0.763 160 L CB -1.758 40.138 42.059 -0.271 0.000 0.908 160 L HN 0.376 nan 8.230 nan 0.000 0.437 161 P HA -0.183 nan 4.420 nan 0.000 0.218 161 P C 1.775 179.021 177.300 -0.091 0.000 1.149 161 P CA 1.028 64.082 63.100 -0.078 0.000 0.817 161 P CB 0.105 31.767 31.700 -0.062 0.000 0.785 162 L N -1.058 120.091 121.223 -0.124 0.000 2.093 162 L HA -0.082 4.260 4.340 0.004 0.000 0.208 162 L C 2.201 178.978 176.870 -0.155 0.000 1.085 162 L CA 1.629 56.386 54.840 -0.138 0.000 0.755 162 L CB -1.329 40.629 42.059 -0.167 0.000 0.904 162 L HN 0.071 nan 8.230 nan 0.000 0.435 163 W N 0.627 121.750 121.300 -0.295 0.000 2.355 163 W HA -0.262 4.400 4.660 0.004 0.000 0.309 163 W C 1.935 178.312 176.519 -0.236 0.000 1.206 163 W CA 2.169 59.328 57.345 -0.310 0.000 1.284 163 W CB -0.405 28.840 29.460 -0.359 0.000 1.145 163 W HN 0.348 nan 8.180 nan 0.000 0.502 164 N N -0.002 118.612 118.700 -0.143 0.000 2.250 164 N HA -0.144 4.598 4.740 0.004 0.000 0.181 164 N C 1.494 176.887 175.510 -0.195 0.000 1.017 164 N CA 1.442 54.394 53.050 -0.164 0.000 0.866 164 N CB -0.278 38.190 38.487 -0.033 0.000 0.985 164 N HN 0.225 nan 8.380 nan 0.000 0.429 165 E N -0.599 119.509 120.200 -0.153 0.000 2.318 165 E HA 0.046 4.398 4.350 0.004 0.000 0.193 165 E C 1.289 177.810 176.600 -0.132 0.000 0.998 165 E CA 0.433 56.765 56.400 -0.114 0.000 0.859 165 E CB 0.369 30.031 29.700 -0.062 0.000 0.812 165 E HN 0.130 nan 8.360 nan 0.000 0.492 166 S N -0.851 114.730 115.700 -0.199 0.000 3.448 166 S HA 0.122 4.594 4.470 0.004 0.000 0.254 166 S C 1.611 176.050 174.600 -0.268 0.000 1.102 166 S CA -0.298 57.821 58.200 -0.134 0.000 0.797 166 S CB -0.154 63.058 63.200 0.019 0.000 0.891 166 S HN 0.074 nan 8.310 nan 0.000 0.474 167 I N 2.705 122.936 120.570 -0.565 0.000 2.202 167 I HA -0.005 4.167 4.170 0.004 0.000 0.242 167 I C 2.872 178.472 176.117 -0.861 0.000 1.091 167 I CA 1.298 62.114 61.300 -0.807 0.000 1.368 167 I CB -0.511 36.935 38.000 -0.922 0.000 1.058 167 I HN 0.431 nan 8.210 nan 0.000 0.410 168 A N 1.433 123.512 122.820 -1.235 0.000 1.883 168 A HA -0.115 4.208 4.320 0.004 0.000 0.217 168 A C 0.100 177.344 177.584 -0.566 0.000 1.186 168 A CA 1.755 53.107 52.037 -1.141 0.000 0.624 168 A CB -1.964 16.349 19.000 -1.146 0.000 0.822 168 A HN 0.261 nan 8.150 nan 0.000 0.444 169 P HA -0.146 nan 4.420 nan 0.000 0.216 169 P C 1.740 178.924 177.300 -0.194 0.000 1.150 169 P CA 1.956 64.915 63.100 -0.236 0.000 0.837 169 P CB -0.135 31.464 31.700 -0.169 0.000 0.786 170 A N -0.608 122.097 122.820 -0.192 0.000 1.858 170 A HA -0.178 4.144 4.320 0.004 0.000 0.216 170 A C 2.359 179.859 177.584 -0.140 0.000 1.190 170 A CA 2.038 54.015 52.037 -0.101 0.000 0.617 170 A CB -1.715 17.295 19.000 0.018 0.000 0.827 170 A HN 0.028 nan 8.150 nan 0.000 0.443 171 V N 0.433 120.193 119.914 -0.257 0.000 2.295 171 V HA -0.240 3.882 4.120 0.004 0.000 0.246 171 V C 2.527 178.323 176.094 -0.496 0.000 1.049 171 V CA 2.189 64.289 62.300 -0.332 0.000 1.024 171 V CB -0.613 30.966 31.823 -0.406 0.000 0.648 171 V HN 0.410 nan 8.190 nan 0.000 0.447 172 K N 0.460 120.593 120.400 -0.446 0.000 2.147 172 K HA -0.008 4.314 4.320 0.004 0.000 0.205 172 K C 2.002 178.539 176.600 -0.104 0.000 1.049 172 K CA 1.408 57.498 56.287 -0.329 0.000 0.936 172 K CB -0.694 31.693 32.500 -0.188 0.000 0.722 172 K HN 0.493 nan 8.250 nan 0.000 0.446 173 A N 0.154 122.922 122.820 -0.086 0.000 2.235 173 A HA 0.211 4.533 4.320 0.004 0.000 0.208 173 A C 1.309 178.915 177.584 0.037 0.000 1.172 173 A CA 1.067 53.097 52.037 -0.011 0.000 0.786 173 A CB -0.446 18.542 19.000 -0.020 0.000 0.804 173 A HN 0.385 nan 8.150 nan 0.000 0.479 174 G N -0.818 108.023 108.800 0.068 0.000 2.157 174 G HA2 -0.222 3.740 3.960 0.004 0.000 0.248 174 G HA3 -0.222 3.740 3.960 0.004 0.000 0.248 174 G C 0.061 175.026 174.900 0.108 0.000 0.979 174 G CA 0.258 45.441 45.100 0.140 0.000 0.650 174 G HN 0.411 nan 8.290 nan 0.000 0.529 175 K N 0.790 121.232 120.400 0.069 0.000 2.298 175 K HA 0.323 4.646 4.320 0.004 0.000 0.280 175 K C 0.582 177.260 176.600 0.129 0.000 1.032 175 K CA -0.103 56.235 56.287 0.086 0.000 0.958 175 K CB 0.813 33.351 32.500 0.064 0.000 0.978 175 K HN 0.534 nan 8.250 nan 0.000 0.472 176 Q N 1.628 121.532 119.800 0.173 0.000 2.361 176 Q HA 0.243 4.585 4.340 0.004 0.000 0.250 176 Q C -0.488 175.732 176.000 0.366 0.000 1.023 176 Q CA -0.447 55.513 55.803 0.262 0.000 0.915 176 Q CB 1.060 29.924 28.738 0.210 0.000 1.238 176 Q HN 0.196 nan 8.270 nan 0.000 0.451 177 V N 4.030 124.133 119.914 0.316 0.000 2.427 177 V HA 0.323 4.445 4.120 0.004 0.000 0.286 177 V C -0.487 175.646 176.094 0.065 0.000 1.034 177 V CA -0.786 61.636 62.300 0.204 0.000 0.893 177 V CB 1.384 33.304 31.823 0.161 0.000 0.982 177 V HN 0.546 nan 8.190 nan 0.000 0.452 178 L N 6.737 127.790 121.223 -0.283 0.000 2.307 178 L HA 0.663 5.005 4.340 0.004 0.000 0.284 178 L C -0.607 176.147 176.870 -0.194 0.000 1.023 178 L CA 0.092 54.584 54.840 -0.579 0.000 0.810 178 L CB 1.352 42.650 42.059 -1.269 0.000 1.231 178 L HN 0.543 nan 8.230 nan 0.000 0.423 179 I N 5.285 125.784 120.570 -0.118 0.000 2.382 179 I HA 0.562 4.735 4.170 0.004 0.000 0.286 179 I C -0.280 175.793 176.117 -0.074 0.000 1.002 179 I CA -0.593 60.686 61.300 -0.035 0.000 1.135 179 I CB 1.722 39.715 38.000 -0.012 0.000 1.288 179 I HN 0.782 nan 8.210 nan 0.000 0.448 180 A N 5.564 128.339 122.820 -0.075 0.000 2.256 180 A HA 0.904 5.226 4.320 0.004 0.000 0.317 180 A C -0.081 177.449 177.584 -0.089 0.000 1.318 180 A CA -0.064 51.922 52.037 -0.084 0.000 0.894 180 A CB 0.741 19.689 19.000 -0.087 0.000 1.165 180 A HN 0.864 nan 8.150 nan 0.000 0.525 181 A N 2.477 125.233 122.820 -0.107 0.000 4.504 181 A HA 0.866 5.188 4.320 0.004 0.000 0.202 181 A C -0.535 176.899 177.584 -0.250 0.000 0.770 181 A CA -0.457 51.501 52.037 -0.131 0.000 0.714 181 A CB 0.701 19.716 19.000 0.025 0.000 1.741 181 A HN 0.798 nan 8.150 nan 0.000 0.888 182 H N -1.532 117.562 119.070 0.040 0.000 2.834 182 H HA 0.432 4.991 4.556 0.004 0.000 0.369 182 H C 1.300 176.615 175.328 -0.022 0.000 1.174 182 H CA -0.159 55.916 56.048 0.046 0.000 1.165 182 H CB 1.729 31.561 29.762 0.118 0.000 1.820 182 H HN 0.818 nan 8.280 nan 0.000 0.558 183 G N 0.651 109.500 108.800 0.082 0.000 2.491 183 G HA2 -0.293 3.670 3.960 0.004 0.000 0.218 183 G HA3 -0.293 3.670 3.960 0.004 0.000 0.218 183 G C 1.181 176.113 174.900 0.054 0.000 1.180 183 G CA 0.639 45.761 45.100 0.038 0.000 0.774 183 G HN 0.540 nan 8.290 nan 0.000 0.562 184 N N 0.677 119.419 118.700 0.070 0.000 2.300 184 N HA -0.081 4.661 4.740 0.004 0.000 0.179 184 N C 2.645 178.173 175.510 0.029 0.000 1.016 184 N CA 1.391 54.465 53.050 0.040 0.000 0.876 184 N CB -0.103 38.392 38.487 0.013 0.000 0.979 184 N HN 0.462 nan 8.380 nan 0.000 0.432 185 S N 0.931 116.661 115.700 0.049 0.000 2.387 185 S HA 0.047 4.519 4.470 0.004 0.000 0.226 185 S C 2.181 176.772 174.600 -0.015 0.000 1.026 185 S CA 0.401 58.612 58.200 0.018 0.000 0.972 185 S CB -0.533 62.694 63.200 0.045 0.000 0.814 185 S HN 0.167 nan 8.310 nan 0.000 0.477 186 L N 1.184 122.405 121.223 -0.004 0.000 2.027 186 L HA 0.007 4.349 4.340 0.004 0.000 0.206 186 L C 3.071 179.904 176.870 -0.063 0.000 1.074 186 L CA 1.456 56.269 54.840 -0.046 0.000 0.745 186 L CB -0.531 41.510 42.059 -0.029 0.000 0.898 186 L HN 0.312 nan 8.230 nan 0.000 0.433 187 R N 0.482 120.969 120.500 -0.021 0.000 2.119 187 R HA -0.245 4.097 4.340 0.004 0.000 0.246 187 R C 2.269 178.553 176.300 -0.027 0.000 1.146 187 R CA 1.766 57.858 56.100 -0.012 0.000 0.962 187 R CB -0.249 30.066 30.300 0.025 0.000 0.863 187 R HN 0.376 nan 8.270 nan 0.000 0.442 188 A N 0.710 123.515 122.820 -0.026 0.000 1.898 188 A HA -0.108 4.214 4.320 0.004 0.000 0.216 188 A C 2.197 179.728 177.584 -0.089 0.000 1.181 188 A CA 1.074 53.094 52.037 -0.028 0.000 0.620 188 A CB -0.447 18.533 19.000 -0.033 0.000 0.819 188 A HN 0.362 nan 8.150 nan 0.000 0.442 189 L N -0.630 120.500 121.223 -0.156 0.000 2.056 189 L HA -0.150 4.192 4.340 0.004 0.000 0.207 189 L C 2.488 179.176 176.870 -0.303 0.000 1.078 189 L CA 1.212 55.888 54.840 -0.274 0.000 0.749 189 L CB -0.407 41.459 42.059 -0.322 0.000 0.901 189 L HN 0.390 nan 8.230 nan 0.000 0.433 190 I N -0.178 120.226 120.570 -0.277 0.000 2.226 190 I HA -0.350 3.823 4.170 0.004 0.000 0.245 190 I C 2.654 178.657 176.117 -0.190 0.000 1.100 190 I CA 1.321 62.440 61.300 -0.301 0.000 1.374 190 I CB -0.311 37.566 38.000 -0.206 0.000 1.057 190 I HN 0.250 nan 8.210 nan 0.000 0.413 191 K N 0.450 120.784 120.400 -0.109 0.000 2.063 191 K HA -0.280 4.042 4.320 0.004 0.000 0.208 191 K C 2.370 178.926 176.600 -0.074 0.000 1.048 191 K CA 1.878 58.124 56.287 -0.068 0.000 0.928 191 K CB -0.292 32.200 32.500 -0.012 0.000 0.713 191 K HN 0.270 nan 8.250 nan 0.000 0.442 192 Y N 1.271 121.442 120.300 -0.215 0.000 2.133 192 Y HA -0.150 4.402 4.550 0.003 0.000 0.287 192 Y C 1.758 177.494 175.900 -0.275 0.000 1.134 192 Y CA 1.505 59.458 58.100 -0.245 0.000 1.133 192 Y CB -0.241 38.019 38.460 -0.333 0.000 0.987 192 Y HN -0.018 nan 8.280 nan 0.000 0.502 193 L N -0.166 120.796 121.223 -0.435 0.000 2.046 193 L HA -0.194 4.149 4.340 0.004 0.000 0.208 193 L C 1.409 178.107 176.870 -0.287 0.000 1.077 193 L CA 1.626 56.176 54.840 -0.483 0.000 0.747 193 L CB -0.451 41.290 42.059 -0.530 0.000 0.896 193 L HN 0.182 nan 8.230 nan 0.000 0.432 194 D N -0.212 120.075 120.400 -0.188 0.000 2.339 194 D HA 0.104 4.746 4.640 0.004 0.000 0.217 194 D C 1.202 177.444 176.300 -0.096 0.000 1.050 194 D CA 0.703 54.660 54.000 -0.072 0.000 0.856 194 D CB 0.403 41.199 40.800 -0.007 0.000 0.922 194 D HN 0.315 nan 8.370 nan 0.000 0.518 195 G N 1.796 110.502 108.800 -0.158 0.000 2.338 195 G HA2 -0.301 3.661 3.960 0.004 0.000 0.296 195 G HA3 -0.301 3.661 3.960 0.004 0.000 0.296 195 G C 0.327 175.174 174.900 -0.089 0.000 1.040 195 G CA -0.019 45.004 45.100 -0.129 0.000 1.004 195 G HN 0.354 nan 8.290 nan 0.000 0.509 196 I N 0.958 121.475 120.570 -0.088 0.000 2.581 196 I HA 0.313 4.485 4.170 0.004 0.000 0.288 196 I C 1.391 177.446 176.117 -0.104 0.000 1.047 196 I CA -0.087 61.168 61.300 -0.076 0.000 1.374 196 I CB 1.310 39.272 38.000 -0.064 0.000 1.423 196 I HN 0.435 nan 8.210 nan 0.000 0.549 197 S N 2.780 118.417 115.700 -0.105 0.000 2.592 197 S HA 0.096 4.568 4.470 0.004 0.000 0.271 197 S C 0.632 175.083 174.600 -0.247 0.000 1.326 197 S CA -0.704 57.409 58.200 -0.145 0.000 1.024 197 S CB 1.283 64.419 63.200 -0.107 0.000 0.921 197 S HN 0.579 nan 8.310 nan 0.000 0.527 198 D N 2.210 122.379 120.400 -0.385 0.000 2.157 198 D HA -0.196 4.446 4.640 0.004 0.000 0.191 198 D C 2.199 178.253 176.300 -0.409 0.000 1.004 198 D CA 2.283 55.840 54.000 -0.738 0.000 0.854 198 D CB -0.933 39.486 40.800 -0.636 0.000 0.936 198 D HN 0.750 nan 8.370 nan 0.000 0.446 199 A N 0.892 123.586 122.820 -0.210 0.000 1.865 199 A HA -0.200 4.122 4.320 0.004 0.000 0.217 199 A C 1.759 179.303 177.584 -0.067 0.000 1.191 199 A CA 2.100 54.078 52.037 -0.098 0.000 0.623 199 A CB -0.460 18.502 19.000 -0.063 0.000 0.826 199 A HN 0.104 nan 8.150 nan 0.000 0.444 200 D N -0.795 119.561 120.400 -0.073 0.000 2.234 200 D HA -0.028 4.615 4.640 0.004 0.000 0.205 200 D C 1.596 177.879 176.300 -0.027 0.000 0.962 200 D CA 0.573 54.550 54.000 -0.038 0.000 0.855 200 D CB -0.314 40.467 40.800 -0.033 0.000 0.951 200 D HN 0.389 nan 8.370 nan 0.000 0.500 201 I N 1.203 121.739 120.570 -0.056 0.000 2.394 201 I HA -0.195 3.977 4.170 0.004 0.000 0.251 201 I C 2.064 178.200 176.117 0.032 0.000 1.136 201 I CA 0.698 61.986 61.300 -0.020 0.000 1.425 201 I CB -0.144 37.831 38.000 -0.040 0.000 1.079 201 I HN -0.054 nan 8.210 nan 0.000 0.425 202 V N -1.356 118.587 119.914 0.049 0.000 2.913 202 V HA 0.032 4.154 4.120 0.004 0.000 0.260 202 V C 2.301 178.434 176.094 0.064 0.000 1.098 202 V CA 1.453 63.803 62.300 0.083 0.000 1.121 202 V CB -2.076 29.811 31.823 0.106 0.000 0.714 202 V HN 0.394 nan 8.190 nan 0.000 0.487 203 G N 0.605 109.432 108.800 0.045 0.000 2.464 203 G HA2 -0.041 3.922 3.960 0.004 0.000 0.217 203 G HA3 -0.041 3.922 3.960 0.004 0.000 0.217 203 G C 0.687 175.616 174.900 0.049 0.000 1.138 203 G CA 0.429 45.556 45.100 0.044 0.000 0.793 203 G HN 0.536 nan 8.290 nan 0.000 0.539 204 L N 2.194 123.445 121.223 0.047 0.000 2.500 204 L HA 0.266 4.608 4.340 0.004 0.000 0.272 204 L C -0.646 176.261 176.870 0.063 0.000 1.149 204 L CA -0.603 54.269 54.840 0.055 0.000 0.897 204 L CB 0.021 42.106 42.059 0.043 0.000 1.178 204 L HN -0.032 nan 8.230 nan 0.000 0.473 205 N N 5.875 124.616 118.700 0.068 0.000 2.443 205 N HA 0.472 5.214 4.740 0.004 0.000 0.295 205 N C -0.889 174.669 175.510 0.079 0.000 1.076 205 N CA -0.318 52.770 53.050 0.063 0.000 0.919 205 N CB 1.976 40.493 38.487 0.050 0.000 1.176 205 N HN 0.506 nan 8.380 nan 0.000 0.487 206 I N 2.601 123.211 120.570 0.065 0.000 2.406 206 I HA 0.297 4.469 4.170 0.004 0.000 0.290 206 I C -2.048 174.071 176.117 0.003 0.000 0.999 206 I CA -1.893 59.460 61.300 0.088 0.000 1.124 206 I CB 2.048 40.104 38.000 0.093 0.000 1.289 206 I HN 0.246 nan 8.210 nan 0.000 0.441 207 P HA 0.177 nan 4.420 nan 0.000 0.275 207 P C -1.131 176.105 177.300 -0.106 0.000 1.228 207 P CA -0.515 62.506 63.100 -0.131 0.000 0.786 207 P CB 0.501 32.040 31.700 -0.268 0.000 0.927 208 N N 0.797 119.440 118.700 -0.095 0.000 2.492 208 N HA 0.279 5.021 4.740 0.004 0.000 0.262 208 N C 1.463 176.931 175.510 -0.069 0.000 1.202 208 N CA 1.065 54.059 53.050 -0.092 0.000 0.926 208 N CB -0.458 37.987 38.487 -0.069 0.000 1.078 208 N HN 0.758 nan 8.380 nan 0.000 0.454 209 G N -0.018 108.751 108.800 -0.050 0.000 2.179 209 G HA2 -0.229 3.734 3.960 0.004 0.000 0.257 209 G HA3 -0.229 3.734 3.960 0.004 0.000 0.257 209 G C -0.481 174.408 174.900 -0.018 0.000 1.010 209 G CA 0.324 45.410 45.100 -0.023 0.000 0.736 209 G HN 0.459 nan 8.290 nan 0.000 0.513 210 V N 0.941 120.844 119.914 -0.017 0.000 2.407 210 V HA 0.456 4.578 4.120 0.004 0.000 0.291 210 V C -1.970 174.197 176.094 0.123 0.000 1.018 210 V CA -1.909 60.395 62.300 0.007 0.000 0.842 210 V CB 2.121 33.867 31.823 -0.129 0.000 0.996 210 V HN 0.094 nan 8.190 nan 0.000 0.426 211 P HA 0.191 nan 4.420 nan 0.000 0.267 211 P C -0.855 176.547 177.300 0.169 0.000 1.205 211 P CA -0.192 62.964 63.100 0.093 0.000 0.765 211 P CB 0.617 32.321 31.700 0.006 0.000 0.828 212 L N 5.864 127.151 121.223 0.107 0.000 2.316 212 L HA 0.365 4.708 4.340 0.004 0.000 0.280 212 L C -1.094 175.742 176.870 -0.057 0.000 1.006 212 L CA -0.537 54.286 54.840 -0.028 0.000 0.836 212 L CB 1.246 43.291 42.059 -0.023 0.000 1.221 212 L HN 0.025 nan 8.230 nan 0.000 0.418 213 V N 6.014 125.780 119.914 -0.247 0.000 2.407 213 V HA 0.360 4.482 4.120 0.004 0.000 0.278 213 V C -0.661 175.199 176.094 -0.390 0.000 1.037 213 V CA -0.395 61.730 62.300 -0.292 0.000 0.900 213 V CB 0.964 32.477 31.823 -0.517 0.000 0.983 213 V HN 0.594 nan 8.190 nan 0.000 0.459 214 Y N 2.479 122.680 120.300 -0.164 0.000 2.335 214 Y HA 0.408 4.960 4.550 0.004 0.000 0.338 214 Y C 0.608 176.524 175.900 0.027 0.000 0.977 214 Y CA -0.509 57.554 58.100 -0.062 0.000 1.114 214 Y CB 1.628 40.073 38.460 -0.025 0.000 1.182 214 Y HN 0.616 nan 8.280 nan 0.000 0.463 215 E N 5.050 125.316 120.200 0.110 0.000 2.167 215 E HA 0.429 4.781 4.350 0.004 0.000 0.284 215 E C -1.154 175.573 176.600 0.211 0.000 1.016 215 E CA -0.395 56.110 56.400 0.176 0.000 0.817 215 E CB 1.176 30.973 29.700 0.161 0.000 1.080 215 E HN 0.486 nan 8.360 nan 0.000 0.397 216 L N 2.902 124.280 121.223 0.258 0.000 2.346 216 L HA 0.354 4.696 4.340 0.004 0.000 0.274 216 L C 0.135 177.157 176.870 0.254 0.000 1.007 216 L CA -1.169 53.840 54.840 0.282 0.000 0.818 216 L CB 1.363 43.638 42.059 0.361 0.000 1.284 216 L HN 0.579 nan 8.230 nan 0.000 0.424 217 D N 0.663 121.182 120.400 0.198 0.000 2.440 217 D HA 0.004 4.646 4.640 0.004 0.000 0.269 217 D C 0.959 177.398 176.300 0.232 0.000 1.249 217 D CA -0.421 53.662 54.000 0.140 0.000 1.055 217 D CB 0.420 41.275 40.800 0.090 0.000 1.104 217 D HN 0.592 nan 8.370 nan 0.000 0.561 218 E N -0.394 119.895 120.200 0.148 0.000 2.267 218 E HA -0.148 4.204 4.350 0.004 0.000 0.197 218 E C 0.891 177.625 176.600 0.223 0.000 0.998 218 E CA 0.946 57.478 56.400 0.220 0.000 0.830 218 E CB -0.671 29.092 29.700 0.105 0.000 0.751 218 E HN 0.286 nan 8.360 nan 0.000 0.491 219 S N 0.412 116.212 115.700 0.168 0.000 2.577 219 S HA 0.299 4.771 4.470 0.004 0.000 0.219 219 S C 0.782 175.476 174.600 0.157 0.000 0.962 219 S CA -0.093 58.188 58.200 0.134 0.000 0.921 219 S CB -0.235 63.020 63.200 0.091 0.000 0.789 219 S HN 0.312 nan 8.310 nan 0.000 0.497 220 L N 1.077 122.429 121.223 0.214 0.000 4.040 220 L HA -0.176 4.166 4.340 0.004 0.000 0.410 220 L C -0.393 176.587 176.870 0.184 0.000 1.187 220 L CA 0.097 55.084 54.840 0.245 0.000 0.956 220 L CB -2.337 39.896 42.059 0.290 0.000 2.022 220 L HN 0.213 nan 8.230 nan 0.000 0.897 221 T N 0.304 114.939 114.554 0.135 0.000 2.799 221 T HA 0.435 4.787 4.350 0.004 0.000 0.286 221 T C -2.162 172.608 174.700 0.118 0.000 0.973 221 T CA -1.190 60.957 62.100 0.078 0.000 1.035 221 T CB 1.492 70.390 68.868 0.051 0.000 0.932 221 T HN -0.109 nan 8.240 nan 0.000 0.469 222 P HA 0.170 nan 4.420 nan 0.000 0.264 222 P C 0.274 177.645 177.300 0.118 0.000 1.193 222 P CA 0.105 63.318 63.100 0.187 0.000 0.763 222 P CB 0.444 32.304 31.700 0.267 0.000 0.810 223 I N 2.850 123.484 120.570 0.107 0.000 2.628 223 I HA 0.067 4.239 4.170 0.004 0.000 0.255 223 I C 1.246 177.389 176.117 0.043 0.000 1.119 223 I CA 0.894 62.234 61.300 0.067 0.000 1.448 223 I CB -0.027 38.013 38.000 0.067 0.000 1.133 223 I HN 0.446 nan 8.210 nan 0.000 0.438 224 R N 0.430 120.952 120.500 0.037 0.000 2.774 224 R HA 0.355 4.697 4.340 0.004 0.000 0.279 224 R C -1.370 174.833 176.300 -0.161 0.000 1.022 224 R CA -0.861 55.211 56.100 -0.047 0.000 0.855 224 R CB 0.959 31.250 30.300 -0.015 0.000 1.279 224 R HN 0.075 nan 8.270 nan 0.000 0.485 225 H N -0.626 118.223 119.070 -0.369 0.000 2.961 225 H HA 0.622 5.180 4.556 0.004 0.000 0.371 225 H C -1.541 173.557 175.328 -0.383 0.000 1.190 225 H CA -0.845 54.763 56.048 -0.732 0.000 1.138 225 H CB 2.144 30.991 29.762 -1.525 0.000 1.816 225 H HN 0.764 nan 8.280 nan 0.000 0.551 226 Y N -0.745 119.409 120.300 -0.243 0.000 2.592 226 Y HA 0.481 5.033 4.550 0.004 0.000 0.334 226 Y C -1.871 173.928 175.900 -0.168 0.000 1.136 226 Y CA -1.467 56.517 58.100 -0.195 0.000 1.042 226 Y CB 0.596 38.996 38.460 -0.100 0.000 1.325 226 Y HN 0.431 nan 8.280 nan 0.000 0.457 227 Y N 1.977 122.371 120.300 0.157 0.000 2.304 227 Y HA 0.527 5.079 4.550 0.003 0.000 0.327 227 Y C 0.207 176.198 175.900 0.152 0.000 1.209 227 Y CA -0.783 57.378 58.100 0.102 0.000 1.299 227 Y CB 0.855 39.360 38.460 0.076 0.000 1.249 227 Y HN 0.524 nan 8.280 nan 0.000 0.519 228 L N 1.836 123.220 121.223 0.270 0.000 2.360 228 L HA 0.717 5.059 4.340 0.004 0.000 0.271 228 L C 0.739 177.688 176.870 0.132 0.000 1.057 228 L CA -0.099 54.848 54.840 0.179 0.000 0.803 228 L CB 1.101 43.199 42.059 0.065 0.000 1.207 228 L HN 0.919 nan 8.230 nan 0.000 0.445 229 G N 1.767 110.627 108.800 0.100 0.000 2.418 229 G HA2 -0.213 3.750 3.960 0.004 0.000 0.206 229 G HA3 -0.213 3.750 3.960 0.004 0.000 0.206 229 G C -0.909 174.023 174.900 0.054 0.000 1.202 229 G CA -0.509 44.629 45.100 0.063 0.000 1.061 229 G HN 0.618 nan 8.290 nan 0.000 0.563 230 D N 1.934 122.353 120.400 0.032 0.000 2.416 230 D HA 0.520 5.162 4.640 0.004 0.000 0.240 230 D C 1.845 178.160 176.300 0.025 0.000 1.250 230 D CA 1.405 55.419 54.000 0.023 0.000 0.967 230 D CB 0.560 41.365 40.800 0.010 0.000 1.059 230 D HN 0.883 nan 8.370 nan 0.000 0.512 231 Q N 2.986 122.810 119.800 0.039 0.000 2.045 231 Q HA -0.288 4.055 4.340 0.004 0.000 0.206 231 Q C 2.152 178.168 176.000 0.027 0.000 0.991 231 Q CA 2.828 58.660 55.803 0.049 0.000 0.851 231 Q CB -1.450 27.318 28.738 0.051 0.000 0.911 231 Q HN 0.732 nan 8.270 nan 0.000 0.418 232 E N 0.341 120.552 120.200 0.018 0.000 2.070 232 E HA 0.020 4.372 4.350 0.004 0.000 0.197 232 E C 2.507 179.108 176.600 0.002 0.000 1.004 232 E CA 2.762 59.168 56.400 0.010 0.000 0.805 232 E CB -1.173 28.532 29.700 0.008 0.000 0.744 232 E HN 1.201 nan 8.360 nan 0.000 0.451 233 A N 0.421 123.239 122.820 -0.003 0.000 1.865 233 A HA -0.010 4.312 4.320 0.004 0.000 0.217 233 A C 2.549 180.115 177.584 -0.030 0.000 1.191 233 A CA 1.723 53.752 52.037 -0.013 0.000 0.623 233 A CB -0.522 18.470 19.000 -0.013 0.000 0.826 233 A HN 0.524 nan 8.150 nan 0.000 0.444 234 I N 0.034 120.580 120.570 -0.039 0.000 2.068 234 I HA -0.371 3.801 4.170 0.004 0.000 0.238 234 I C 2.983 179.063 176.117 -0.062 0.000 1.046 234 I CA 1.575 62.823 61.300 -0.088 0.000 1.306 234 I CB -0.542 37.396 38.000 -0.104 0.000 1.023 234 I HN 0.349 nan 8.210 nan 0.000 0.399 235 A N 0.508 123.320 122.820 -0.015 0.000 1.971 235 A HA -0.230 4.092 4.320 0.004 0.000 0.222 235 A C 1.804 179.385 177.584 -0.005 0.000 1.182 235 A CA 2.406 54.446 52.037 0.005 0.000 0.649 235 A CB -1.227 17.785 19.000 0.021 0.000 0.818 235 A HN 0.421 nan 8.150 nan 0.000 0.458 236 K N 0.000 120.393 120.400 -0.012 0.000 2.780 236 K HA 0.000 4.322 4.320 0.004 0.000 0.191 236 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 236 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 236 K HN 0.000 nan 8.250 nan 0.000 0.543