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 2uy7_1_F DATA FIRST_RESID 8 DATA SEQUENCE QGKVTFNNTV VDAPcSISQK SADQSIDFGQ LSKSFLEAGG VSKPMDLDIE DATA SEQUENCE LVNcDITAFK GGNGAKKGTV KLAFTGPIVN GHSDELDTNG GTGTAIVVQG DATA SEQUENCE AGKNVVFDGS EGDANTLKDG ENVLHYTAVV KKSSAVGAAV TEGAFSAVAN DATA SEQUENCE FNLTYQ 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.981 176.000 -0.032 0.000 1.003 8 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 8 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 9 G N -0.167 108.607 108.800 -0.043 0.000 2.403 9 G HA2 0.437 4.397 3.960 0.000 0.000 0.216 9 G HA3 0.437 4.397 3.960 0.000 0.000 0.216 9 G C 0.848 175.709 174.900 -0.065 0.000 1.154 9 G CA 2.326 47.386 45.100 -0.066 0.000 0.784 9 G HN 1.651 nan 8.290 nan 0.000 0.538 10 K N -2.551 117.820 120.400 -0.048 0.000 2.315 10 K HA 0.775 5.095 4.320 0.000 0.000 0.264 10 K C 0.606 177.204 176.600 -0.003 0.000 0.928 10 K CA 0.199 56.467 56.287 -0.031 0.000 0.768 10 K CB 0.232 32.704 32.500 -0.047 0.000 1.477 10 K HN 0.762 nan 8.250 nan 0.000 0.363 11 V N -0.069 119.852 119.914 0.013 0.000 3.621 11 V HA 0.308 4.428 4.120 0.000 0.000 0.285 11 V C 1.243 177.363 176.094 0.043 0.000 1.346 11 V CA 2.383 64.696 62.300 0.023 0.000 1.104 11 V CB 0.243 32.077 31.823 0.018 0.000 0.913 11 V HN 0.853 nan 8.190 nan 0.000 0.432 12 T N -2.127 112.470 114.554 0.072 0.000 3.827 12 T HA 0.347 4.697 4.350 0.000 0.000 0.307 12 T C -0.483 174.360 174.700 0.237 0.000 0.930 12 T CA 0.423 62.592 62.100 0.114 0.000 1.171 12 T CB 0.641 69.567 68.868 0.096 0.000 1.092 12 T HN 0.447 nan 8.240 nan 0.000 0.489 13 F N 0.921 120.870 119.950 -0.002 0.000 2.799 13 F HA 0.601 5.128 4.527 -0.000 0.000 0.316 13 F C -2.173 173.626 175.800 -0.002 0.000 1.155 13 F CA -1.084 56.915 58.000 -0.002 0.000 0.916 13 F CB 1.455 40.454 39.000 -0.001 0.000 1.294 13 F HN -0.024 nan 8.300 nan 0.000 0.447 14 N N 2.007 120.467 118.700 -0.400 0.000 2.531 14 N HA 0.305 5.045 4.740 0.000 0.000 0.268 14 N C -0.530 174.895 175.510 -0.141 0.000 1.023 14 N CA -0.280 52.648 53.050 -0.203 0.000 0.896 14 N CB 0.676 39.029 38.487 -0.223 0.000 1.233 14 N HN 0.493 nan 8.380 nan 0.000 0.512 15 N N 1.392 120.106 118.700 0.023 0.000 2.551 15 N HA -0.052 4.688 4.740 0.000 0.000 0.199 15 N C -0.145 175.372 175.510 0.011 0.000 1.277 15 N CA 0.683 53.771 53.050 0.063 0.000 0.870 15 N CB 0.315 38.851 38.487 0.082 0.000 1.028 15 N HN 0.517 nan 8.380 nan 0.000 0.452 16 T N -0.827 113.706 114.554 -0.035 0.000 4.041 16 T HA 0.069 4.419 4.350 0.000 0.000 0.316 16 T C -0.259 174.402 174.700 -0.065 0.000 0.919 16 T CA -0.271 61.808 62.100 -0.035 0.000 0.994 16 T CB -0.468 68.388 68.868 -0.021 0.000 1.154 16 T HN -0.254 nan 8.240 nan 0.000 0.475 17 V N 3.087 122.934 119.914 -0.112 0.000 2.877 17 V HA -0.018 4.102 4.120 0.000 0.000 0.294 17 V C 1.365 177.409 176.094 -0.084 0.000 1.280 17 V CA 0.815 63.032 62.300 -0.137 0.000 1.372 17 V CB -0.055 31.654 31.823 -0.189 0.000 0.867 17 V HN 0.544 nan 8.190 nan 0.000 0.513 18 V N 3.195 123.061 119.914 -0.080 0.000 2.953 18 V HA 0.474 4.594 4.120 0.000 0.000 0.304 18 V C 0.254 176.317 176.094 -0.050 0.000 1.073 18 V CA -0.882 61.383 62.300 -0.058 0.000 1.064 18 V CB 1.467 33.253 31.823 -0.062 0.000 1.047 18 V HN 0.948 nan 8.190 nan 0.000 0.478 19 D N 2.365 122.744 120.400 -0.034 0.000 2.312 19 D HA 0.578 5.218 4.640 0.000 0.000 0.248 19 D C -0.084 176.193 176.300 -0.037 0.000 1.086 19 D CA -0.105 53.883 54.000 -0.020 0.000 0.948 19 D CB 1.929 42.733 40.800 0.006 0.000 1.162 19 D HN 1.024 nan 8.370 nan 0.000 0.446 20 A N 1.394 124.199 122.820 -0.026 0.000 2.299 20 A HA 0.692 5.012 4.320 0.000 0.000 0.332 20 A C -2.501 175.047 177.584 -0.060 0.000 1.131 20 A CA -1.337 50.665 52.037 -0.058 0.000 0.844 20 A CB 0.612 19.588 19.000 -0.040 0.000 1.251 20 A HN 0.511 nan 8.150 nan 0.000 0.486 21 P HA 0.394 nan 4.420 nan 0.000 0.274 21 P C -0.562 176.787 177.300 0.082 0.000 1.256 21 P CA -0.483 62.462 63.100 -0.258 0.000 0.795 21 P CB 0.342 31.732 31.700 -0.516 0.000 1.038 22 c N -0.141 118.645 118.600 0.310 0.000 2.580 22 c HA 0.532 5.102 4.570 0.000 0.000 0.371 22 c C 0.905 175.105 174.090 0.184 0.000 1.308 22 c CA 0.138 56.631 56.329 0.273 0.000 2.428 22 c CB 0.302 43.046 42.510 0.390 0.000 2.529 22 c HN 0.533 nan 8.230 nan 0.000 0.657 23 S N 0.730 116.512 115.700 0.137 0.000 2.532 23 S HA 0.748 5.218 4.470 0.000 0.000 0.299 23 S C -0.677 173.981 174.600 0.096 0.000 1.105 23 S CA -0.665 57.596 58.200 0.101 0.000 1.018 23 S CB 0.467 63.704 63.200 0.062 0.000 1.021 23 S HN 0.626 nan 8.310 nan 0.000 0.483 24 I N 2.219 122.847 120.570 0.097 0.000 2.707 24 I HA 0.941 5.111 4.170 0.000 0.000 0.309 24 I C -0.440 175.691 176.117 0.024 0.000 1.001 24 I CA -0.597 60.738 61.300 0.059 0.000 1.129 24 I CB 2.111 40.149 38.000 0.064 0.000 1.308 24 I HN 0.673 nan 8.210 nan 0.000 0.466 25 S N 2.384 118.082 115.700 -0.004 0.000 2.552 25 S HA 0.558 5.028 4.470 0.000 0.000 0.272 25 S C -1.108 173.477 174.600 -0.025 0.000 1.150 25 S CA -0.940 57.255 58.200 -0.009 0.000 0.849 25 S CB 1.868 65.067 63.200 -0.001 0.000 1.113 25 S HN 0.850 nan 8.310 nan 0.000 0.458 26 Q N 0.030 119.815 119.800 -0.025 0.000 2.892 26 Q HA 0.661 5.001 4.340 0.000 0.000 0.307 26 Q C 1.258 177.243 176.000 -0.025 0.000 1.039 26 Q CA -0.746 55.038 55.803 -0.031 0.000 0.792 26 Q CB 0.834 29.547 28.738 -0.042 0.000 1.504 26 Q HN 0.779 nan 8.270 nan 0.000 0.487 27 K N 0.379 120.762 120.400 -0.028 0.000 2.009 27 K HA -0.019 4.301 4.320 0.000 0.000 0.210 27 K C 1.208 177.792 176.600 -0.027 0.000 1.049 27 K CA 1.928 58.200 56.287 -0.025 0.000 0.929 27 K CB -1.496 30.988 32.500 -0.028 0.000 0.714 27 K HN 0.712 nan 8.250 nan 0.000 0.440 28 S N 0.142 115.821 115.700 -0.035 0.000 2.549 28 S HA 0.585 5.055 4.470 0.000 0.000 0.279 28 S C 1.498 176.083 174.600 -0.025 0.000 1.321 28 S CA 0.028 58.208 58.200 -0.034 0.000 1.054 28 S CB 0.650 63.823 63.200 -0.046 0.000 0.899 28 S HN 0.988 nan 8.310 nan 0.000 0.497 29 A N 1.885 124.693 122.820 -0.020 0.000 2.015 29 A HA 0.001 4.322 4.320 0.000 0.000 0.219 29 A C 1.436 179.014 177.584 -0.011 0.000 1.163 29 A CA 1.642 53.672 52.037 -0.013 0.000 0.646 29 A CB -0.333 18.661 19.000 -0.010 0.000 0.806 29 A HN 0.837 nan 8.150 nan 0.000 0.448 30 D N -0.548 119.842 120.400 -0.016 0.000 2.370 30 D HA 0.024 4.664 4.640 0.000 0.000 0.230 30 D C -0.053 176.240 176.300 -0.013 0.000 1.143 30 D CA -0.010 53.983 54.000 -0.012 0.000 0.834 30 D CB -1.009 39.781 40.800 -0.016 0.000 0.944 30 D HN 0.512 nan 8.370 nan 0.000 0.504 31 Q N -0.016 119.774 119.800 -0.016 0.000 2.423 31 Q HA -0.203 4.137 4.340 0.000 0.000 0.332 31 Q C -0.514 175.471 176.000 -0.026 0.000 1.355 31 Q CA 0.902 56.693 55.803 -0.019 0.000 0.947 31 Q CB -2.017 26.718 28.738 -0.004 0.000 1.189 31 Q HN 0.645 nan 8.270 nan 0.000 0.418 32 S N -0.426 115.248 115.700 -0.045 0.000 2.667 32 S HA 0.911 5.381 4.470 0.000 0.000 0.292 32 S C -0.261 174.271 174.600 -0.114 0.000 1.126 32 S CA -1.006 57.155 58.200 -0.065 0.000 0.881 32 S CB 2.402 65.566 63.200 -0.060 0.000 1.132 32 S HN 0.508 nan 8.310 nan 0.000 0.492 33 I N -1.162 119.297 120.570 -0.186 0.000 2.499 33 I HA 0.636 4.806 4.170 0.000 0.000 0.288 33 I C -1.666 174.187 176.117 -0.439 0.000 1.048 33 I CA -0.641 60.480 61.300 -0.299 0.000 1.062 33 I CB 1.881 39.661 38.000 -0.366 0.000 1.238 33 I HN 0.522 nan 8.210 nan 0.000 0.426 34 D N 4.778 124.978 120.400 -0.333 0.000 2.280 34 D HA 0.345 4.986 4.640 0.000 0.000 0.243 34 D C 0.062 176.196 176.300 -0.276 0.000 1.129 34 D CA -0.155 53.689 54.000 -0.261 0.000 0.848 34 D CB 0.796 41.516 40.800 -0.133 0.000 1.107 34 D HN 0.510 nan 8.370 nan 0.000 0.471 35 F N 2.354 122.293 119.950 -0.018 0.000 2.743 35 F HA 0.248 4.775 4.527 0.000 0.000 0.297 35 F C 1.903 177.723 175.800 0.033 0.000 1.131 35 F CA 0.570 58.596 58.000 0.043 0.000 1.426 35 F CB -0.047 39.041 39.000 0.147 0.000 1.116 35 F HN 0.622 nan 8.300 nan 0.000 0.583 36 G N 0.498 109.378 108.800 0.133 0.000 2.804 36 G HA2 -0.213 3.747 3.960 0.000 0.000 0.230 36 G HA3 -0.213 3.747 3.960 0.000 0.000 0.230 36 G C -0.707 174.256 174.900 0.105 0.000 1.386 36 G CA -1.027 44.121 45.100 0.080 0.000 0.875 36 G HN 0.037 nan 8.290 nan 0.000 0.557 37 Q N -0.530 119.314 119.800 0.072 0.000 2.332 37 Q HA 0.553 4.893 4.340 0.000 0.000 0.263 37 Q C 0.659 176.723 176.000 0.107 0.000 0.979 37 Q CA 0.314 56.167 55.803 0.082 0.000 0.885 37 Q CB 0.964 29.732 28.738 0.050 0.000 1.218 37 Q HN 0.515 nan 8.270 nan 0.000 0.405 38 L N 0.272 121.577 121.223 0.137 0.000 2.323 38 L HA 0.460 4.800 4.340 0.000 0.000 0.265 38 L C 0.246 177.190 176.870 0.123 0.000 1.012 38 L CA -0.935 53.991 54.840 0.144 0.000 0.820 38 L CB 1.981 44.151 42.059 0.184 0.000 1.334 38 L HN 0.459 nan 8.230 nan 0.000 0.427 39 S N 0.316 116.102 115.700 0.143 0.000 2.489 39 S HA 0.341 4.811 4.470 0.000 0.000 0.277 39 S C 0.832 175.515 174.600 0.138 0.000 1.230 39 S CA 0.176 58.457 58.200 0.136 0.000 1.053 39 S CB 1.429 64.721 63.200 0.152 0.000 0.955 39 S HN 0.676 nan 8.310 nan 0.000 0.488 40 K N 3.478 123.929 120.400 0.084 0.000 2.002 40 K HA -0.089 4.231 4.320 0.000 0.000 0.209 40 K C 2.457 179.083 176.600 0.043 0.000 1.048 40 K CA 2.239 58.554 56.287 0.047 0.000 0.930 40 K CB -1.785 30.733 32.500 0.031 0.000 0.714 40 K HN 0.983 nan 8.250 nan 0.000 0.438 41 S N 0.196 115.934 115.700 0.062 0.000 2.374 41 S HA -0.184 4.286 4.470 0.000 0.000 0.227 41 S C 2.011 176.662 174.600 0.085 0.000 1.037 41 S CA 1.519 59.754 58.200 0.059 0.000 1.024 41 S CB -0.695 62.545 63.200 0.067 0.000 0.861 41 S HN 0.556 nan 8.310 nan 0.000 0.456 42 F N 2.573 122.514 119.950 -0.014 0.000 2.102 42 F HA 0.081 4.608 4.527 0.000 0.000 0.298 42 F C 1.987 177.768 175.800 -0.030 0.000 1.105 42 F CA 1.039 59.029 58.000 -0.017 0.000 1.239 42 F CB -0.551 38.443 39.000 -0.010 0.000 0.991 42 F HN 0.132 nan 8.300 nan 0.000 0.474 43 L N -0.104 121.022 121.223 -0.160 0.000 2.093 43 L HA -0.164 4.176 4.340 0.000 0.000 0.208 43 L C 2.371 179.103 176.870 -0.230 0.000 1.085 43 L CA 1.580 56.255 54.840 -0.275 0.000 0.755 43 L CB -0.721 41.256 42.059 -0.137 0.000 0.904 43 L HN 0.119 nan 8.230 nan 0.000 0.435 44 E N 0.719 120.837 120.200 -0.136 0.000 2.204 44 E HA -0.170 4.180 4.350 0.000 0.000 0.195 44 E C 1.798 178.325 176.600 -0.123 0.000 0.990 44 E CA 1.157 57.491 56.400 -0.108 0.000 0.821 44 E CB -0.001 29.663 29.700 -0.060 0.000 0.750 44 E HN 0.373 nan 8.360 nan 0.000 0.477 45 A N -0.916 121.812 122.820 -0.152 0.000 2.278 45 A HA 0.439 4.759 4.320 0.000 0.000 0.212 45 A C 1.588 179.053 177.584 -0.198 0.000 1.213 45 A CA 0.707 52.660 52.037 -0.140 0.000 0.840 45 A CB -0.553 18.390 19.000 -0.094 0.000 0.866 45 A HN 0.416 nan 8.150 nan 0.000 0.489 46 G N -1.748 106.899 108.800 -0.255 0.000 2.175 46 G HA2 -0.043 3.917 3.960 0.000 0.000 0.244 46 G HA3 -0.043 3.917 3.960 0.000 0.000 0.244 46 G C 0.710 175.389 174.900 -0.368 0.000 0.982 46 G CA 0.109 45.058 45.100 -0.252 0.000 0.641 46 G HN 1.401 nan 8.290 nan 0.000 0.527 47 G N -0.688 107.696 108.800 -0.693 0.000 2.491 47 G HA2 0.562 4.522 3.960 0.000 0.000 0.242 47 G HA3 0.562 4.522 3.960 0.000 0.000 0.242 47 G C -0.038 174.500 174.900 -0.605 0.000 1.266 47 G CA 0.422 44.844 45.100 -1.130 0.000 0.844 47 G HN 1.054 nan 8.290 nan 0.000 0.571 48 V N 1.855 121.642 119.914 -0.212 0.000 2.448 48 V HA 0.375 4.495 4.120 0.000 0.000 0.295 48 V C 0.700 176.910 176.094 0.193 0.000 1.025 48 V CA -0.759 61.528 62.300 -0.022 0.000 0.859 48 V CB 1.170 32.988 31.823 -0.008 0.000 0.988 48 V HN 1.083 nan 8.190 nan 0.000 0.431 49 S N 3.432 119.234 115.700 0.170 0.000 2.572 49 S HA 0.437 4.907 4.470 0.000 0.000 0.267 49 S C 0.367 175.069 174.600 0.168 0.000 1.361 49 S CA 0.030 58.358 58.200 0.213 0.000 1.009 49 S CB 0.291 63.575 63.200 0.140 0.000 0.888 49 S HN 1.168 nan 8.310 nan 0.000 0.553 50 K N 2.026 122.516 120.400 0.150 0.000 2.412 50 K HA 0.355 4.675 4.320 0.000 0.000 0.281 50 K C -2.131 174.557 176.600 0.147 0.000 1.027 50 K CA -1.709 54.651 56.287 0.121 0.000 0.989 50 K CB -1.391 31.160 32.500 0.085 0.000 0.935 50 K HN 0.759 nan 8.250 nan 0.000 0.475 51 P HA 0.032 nan 4.420 nan 0.000 0.262 51 P C -0.688 176.689 177.300 0.128 0.000 1.182 51 P CA 0.043 63.225 63.100 0.137 0.000 0.761 51 P CB 0.443 32.207 31.700 0.107 0.000 0.795 52 M N 2.257 121.943 119.600 0.143 0.000 2.363 52 M HA 0.247 4.727 4.480 0.000 0.000 0.343 52 M C 0.044 176.352 176.300 0.014 0.000 1.165 52 M CA -0.559 54.775 55.300 0.056 0.000 1.046 52 M CB 0.819 33.395 32.600 -0.039 0.000 1.648 52 M HN 0.240 nan 8.290 nan 0.000 0.452 53 D N 2.406 122.803 120.400 -0.004 0.000 2.390 53 D HA 0.259 4.899 4.640 0.000 0.000 0.249 53 D C -0.514 175.738 176.300 -0.080 0.000 1.144 53 D CA 0.260 54.239 54.000 -0.035 0.000 0.880 53 D CB 0.788 41.612 40.800 0.040 0.000 1.182 53 D HN 0.407 nan 8.370 nan 0.000 0.451 54 L N 3.429 124.578 121.223 -0.123 0.000 2.445 54 L HA 0.278 4.618 4.340 0.000 0.000 0.252 54 L C -1.188 175.658 176.870 -0.041 0.000 1.105 54 L CA -0.619 54.180 54.840 -0.069 0.000 0.943 54 L CB 0.383 42.422 42.059 -0.034 0.000 1.277 54 L HN 0.271 nan 8.230 nan 0.000 0.465 55 D N 5.172 125.553 120.400 -0.032 0.000 2.198 55 D HA 0.412 5.052 4.640 0.000 0.000 0.245 55 D C -0.180 176.113 176.300 -0.012 0.000 1.079 55 D CA 0.012 54.017 54.000 0.008 0.000 0.854 55 D CB 2.637 43.460 40.800 0.039 0.000 1.148 55 D HN 0.370 nan 8.370 nan 0.000 0.456 56 I N 1.826 122.389 120.570 -0.011 0.000 2.382 56 I HA 0.119 4.289 4.170 0.000 0.000 0.285 56 I C 0.452 176.532 176.117 -0.062 0.000 1.007 56 I CA -0.628 60.620 61.300 -0.087 0.000 1.142 56 I CB 1.617 39.470 38.000 -0.244 0.000 1.289 56 I HN 0.201 nan 8.210 nan 0.000 0.453 57 E N 7.410 127.581 120.200 -0.047 0.000 2.289 57 E HA 0.388 4.738 4.350 0.000 0.000 0.278 57 E C -1.233 175.348 176.600 -0.032 0.000 1.032 57 E CA -0.558 55.821 56.400 -0.036 0.000 0.854 57 E CB 1.027 30.714 29.700 -0.021 0.000 1.046 57 E HN 0.541 nan 8.360 nan 0.000 0.409 58 L N 5.373 126.565 121.223 -0.052 0.000 2.262 58 L HA 0.373 4.713 4.340 0.000 0.000 0.288 58 L C -0.643 176.223 176.870 -0.007 0.000 1.035 58 L CA -0.860 53.958 54.840 -0.036 0.000 0.820 58 L CB 1.156 43.113 42.059 -0.170 0.000 1.204 58 L HN 0.372 nan 8.230 nan 0.000 0.424 59 V N 2.197 122.130 119.914 0.032 0.000 2.881 59 V HA 0.476 4.596 4.120 0.000 0.000 0.316 59 V C 0.475 176.602 176.094 0.055 0.000 1.070 59 V CA -0.657 61.663 62.300 0.034 0.000 0.976 59 V CB 1.673 33.512 31.823 0.027 0.000 1.038 59 V HN 0.890 nan 8.190 nan 0.000 0.446 60 N N -1.133 117.594 118.700 0.045 0.000 2.946 60 N HA -0.184 4.556 4.740 0.000 0.000 0.228 60 N C 0.112 175.661 175.510 0.066 0.000 0.873 60 N CA 1.616 54.694 53.050 0.046 0.000 1.029 60 N CB -1.373 37.138 38.487 0.039 0.000 1.047 60 N HN 1.037 nan 8.380 nan 0.000 0.612 61 c N -1.575 117.085 118.600 0.100 0.000 2.710 61 c HA 0.768 5.338 4.570 0.000 0.000 0.367 61 c C 0.249 174.425 174.090 0.142 0.000 1.315 61 c CA -1.217 55.201 56.329 0.149 0.000 1.764 61 c CB 1.733 44.404 42.510 0.269 0.000 2.182 61 c HN 0.312 nan 8.230 nan 0.000 0.491 62 D N 0.377 120.886 120.400 0.181 0.000 2.359 62 D HA 0.344 4.984 4.640 0.000 0.000 0.230 62 D C 1.193 177.642 176.300 0.249 0.000 1.118 62 D CA -0.879 53.216 54.000 0.159 0.000 0.844 62 D CB 0.426 41.301 40.800 0.125 0.000 1.059 62 D HN 0.610 nan 8.370 nan 0.000 0.493 63 I N 0.766 121.442 120.570 0.176 0.000 2.916 63 I HA -0.130 4.040 4.170 0.000 0.000 0.267 63 I C 1.316 177.591 176.117 0.264 0.000 1.263 63 I CA 0.432 61.847 61.300 0.192 0.000 1.471 63 I CB -0.553 37.445 38.000 -0.004 0.000 1.089 63 I HN 0.157 nan 8.210 nan 0.000 0.468 64 T N 1.722 116.383 114.554 0.179 0.000 2.833 64 T HA -0.069 4.281 4.350 0.000 0.000 0.269 64 T C 2.103 176.885 174.700 0.137 0.000 1.054 64 T CA 1.541 63.719 62.100 0.129 0.000 1.135 64 T CB -0.204 68.714 68.868 0.083 0.000 0.869 64 T HN 0.625 nan 8.240 nan 0.000 0.466 65 A N 0.455 123.372 122.820 0.162 0.000 2.121 65 A HA 0.160 4.480 4.320 0.000 0.000 0.218 65 A C 0.540 178.085 177.584 -0.064 0.000 1.154 65 A CA 0.637 52.695 52.037 0.033 0.000 0.679 65 A CB -0.554 18.442 19.000 -0.006 0.000 0.795 65 A HN 0.401 nan 8.150 nan 0.000 0.458 66 F N -0.066 119.885 119.950 0.003 0.000 2.375 66 F HA 0.492 5.019 4.527 0.000 0.000 0.333 66 F C 0.977 176.779 175.800 0.002 0.000 1.104 66 F CA -0.215 57.783 58.000 -0.003 0.000 1.149 66 F CB 0.833 39.845 39.000 0.020 0.000 1.190 66 F HN 0.116 nan 8.300 nan 0.000 0.533 67 K N 1.248 121.738 120.400 0.150 0.000 2.436 67 K HA 0.440 4.760 4.320 0.000 0.000 0.282 67 K C 0.985 177.651 176.600 0.111 0.000 1.044 67 K CA 0.214 56.556 56.287 0.093 0.000 1.028 67 K CB -0.733 31.803 32.500 0.060 0.000 0.919 67 K HN 1.415 nan 8.250 nan 0.000 0.474 68 G N 1.234 110.081 108.800 0.078 0.000 2.143 68 G HA2 -0.084 3.876 3.960 0.000 0.000 0.249 68 G HA3 -0.084 3.876 3.960 0.000 0.000 0.249 68 G C 0.694 175.632 174.900 0.064 0.000 0.981 68 G CA 0.409 45.545 45.100 0.060 0.000 0.665 68 G HN 1.764 nan 8.290 nan 0.000 0.528 69 G N -0.689 108.169 108.800 0.097 0.000 2.444 69 G HA2 0.572 4.532 3.960 0.000 0.000 0.303 69 G HA3 0.572 4.532 3.960 0.000 0.000 0.303 69 G C 0.824 175.760 174.900 0.060 0.000 1.032 69 G CA 1.471 46.624 45.100 0.088 0.000 1.137 69 G HN 2.020 nan 8.290 nan 0.000 0.430 70 N N 0.733 119.454 118.700 0.034 0.000 2.725 70 N HA 0.310 5.050 4.740 0.000 0.000 0.249 70 N C 1.413 176.940 175.510 0.027 0.000 1.103 70 N CA 1.266 54.332 53.050 0.026 0.000 0.707 70 N CB -1.406 37.098 38.487 0.029 0.000 1.043 70 N HN 2.706 nan 8.380 nan 0.000 0.553 71 G N -3.155 105.662 108.800 0.028 0.000 3.409 71 G HA2 0.601 4.562 3.960 0.000 0.000 0.686 71 G HA3 0.601 4.562 3.960 0.000 0.000 0.686 71 G C -0.214 174.705 174.900 0.032 0.000 1.017 71 G CA 0.857 45.973 45.100 0.025 0.000 0.854 71 G HN 2.580 nan 8.290 nan 0.000 0.508 72 A N 1.339 124.178 122.820 0.032 0.000 2.530 72 A HA 0.980 5.300 4.320 0.000 0.000 0.297 72 A C 0.316 177.915 177.584 0.026 0.000 1.059 72 A CA 0.525 52.582 52.037 0.033 0.000 0.782 72 A CB 0.471 19.502 19.000 0.051 0.000 1.301 72 A HN 2.266 nan 8.150 nan 0.000 0.394 73 K N 1.342 121.753 120.400 0.018 0.000 2.356 73 K HA 0.316 4.636 4.320 0.000 0.000 0.195 73 K C 0.677 177.282 176.600 0.008 0.000 1.037 73 K CA 1.694 57.988 56.287 0.012 0.000 1.014 73 K CB -0.171 32.334 32.500 0.009 0.000 0.815 73 K HN 1.043 nan 8.250 nan 0.000 0.507 74 K N -2.482 117.922 120.400 0.006 0.000 2.261 74 K HA 0.735 5.055 4.320 0.000 0.000 0.242 74 K C -0.063 176.528 176.600 -0.014 0.000 1.083 74 K CA -0.724 55.560 56.287 -0.006 0.000 0.880 74 K CB 1.884 34.377 32.500 -0.011 0.000 1.353 74 K HN 0.060 nan 8.250 nan 0.000 0.486 75 G N -0.761 108.015 108.800 -0.040 0.000 2.662 75 G HA2 0.414 4.374 3.960 0.000 0.000 0.302 75 G HA3 0.414 4.374 3.960 0.000 0.000 0.302 75 G C -0.810 174.021 174.900 -0.115 0.000 1.389 75 G CA -0.492 44.558 45.100 -0.083 0.000 0.998 75 G HN 0.496 nan 8.290 nan 0.000 0.502 76 T N 0.507 114.963 114.554 -0.163 0.000 3.044 76 T HA 0.360 4.710 4.350 0.000 0.000 0.260 76 T C -0.186 174.356 174.700 -0.263 0.000 1.019 76 T CA 0.228 62.235 62.100 -0.155 0.000 0.921 76 T CB 0.028 68.838 68.868 -0.097 0.000 1.053 76 T HN 0.292 nan 8.240 nan 0.000 0.533 77 V N 1.783 121.445 119.914 -0.420 0.000 2.623 77 V HA 0.717 4.837 4.120 0.000 0.000 0.304 77 V C -0.078 175.701 176.094 -0.526 0.000 1.054 77 V CA -1.323 60.577 62.300 -0.666 0.000 0.882 77 V CB 1.487 32.617 31.823 -1.155 0.000 1.002 77 V HN 0.241 nan 8.190 nan 0.000 0.424 78 K N 4.784 124.926 120.400 -0.429 0.000 2.138 78 K HA 0.908 5.228 4.320 0.000 0.000 0.263 78 K C -0.890 175.520 176.600 -0.317 0.000 0.965 78 K CA -0.480 55.634 56.287 -0.288 0.000 0.868 78 K CB 1.235 33.614 32.500 -0.200 0.000 1.083 78 K HN 0.694 nan 8.250 nan 0.000 0.443 79 L N 0.678 121.768 121.223 -0.222 0.000 2.331 79 L HA 0.911 5.251 4.340 0.000 0.000 0.275 79 L C 0.173 176.901 176.870 -0.238 0.000 1.022 79 L CA -1.306 53.361 54.840 -0.289 0.000 0.812 79 L CB 1.973 43.984 42.059 -0.080 0.000 1.257 79 L HN 0.923 nan 8.230 nan 0.000 0.435 80 A N 1.894 124.473 122.820 -0.401 0.000 2.582 80 A HA 0.731 5.051 4.320 0.000 0.000 0.297 80 A C -1.646 175.742 177.584 -0.326 0.000 1.059 80 A CA -0.445 51.461 52.037 -0.218 0.000 0.705 80 A CB 1.064 19.981 19.000 -0.138 0.000 1.279 80 A HN 0.443 nan 8.150 nan 0.000 0.404 81 F N 0.899 120.802 119.950 -0.078 0.000 2.450 81 F HA 0.762 5.289 4.527 0.000 0.000 0.332 81 F C 0.786 176.620 175.800 0.057 0.000 1.093 81 F CA 0.086 58.077 58.000 -0.015 0.000 1.003 81 F CB 2.752 41.638 39.000 -0.190 0.000 1.151 81 F HN 0.494 nan 8.300 nan 0.000 0.474 82 T N 0.996 115.765 114.554 0.359 0.000 2.909 82 T HA 0.826 5.176 4.350 0.000 0.000 0.299 82 T C -0.482 174.432 174.700 0.357 0.000 1.073 82 T CA -1.014 61.268 62.100 0.304 0.000 0.999 82 T CB 1.967 70.925 68.868 0.150 0.000 1.098 82 T HN 0.990 nan 8.240 nan 0.000 0.477 83 G N 2.120 111.085 108.800 0.276 0.000 2.387 83 G HA2 0.581 4.541 3.960 0.000 0.000 0.294 83 G HA3 0.581 4.541 3.960 0.000 0.000 0.294 83 G C -3.377 171.555 174.900 0.053 0.000 1.509 83 G CA -0.950 44.225 45.100 0.124 0.000 0.806 83 G HN 0.542 nan 8.290 nan 0.000 0.546 84 P HA 0.354 nan 4.420 nan 0.000 0.276 84 P C 0.084 177.358 177.300 -0.044 0.000 1.235 84 P CA -0.109 62.986 63.100 -0.008 0.000 0.772 84 P CB 1.301 32.993 31.700 -0.012 0.000 0.871 85 I N 1.988 122.560 120.570 0.002 0.000 3.076 85 I HA 0.428 4.598 4.170 0.000 0.000 0.313 85 I C -0.514 175.610 176.117 0.013 0.000 1.053 85 I CA -1.328 59.976 61.300 0.007 0.000 1.048 85 I CB 1.076 39.124 38.000 0.080 0.000 1.264 85 I HN -0.022 nan 8.210 nan 0.000 0.498 86 V N 3.223 123.157 119.914 0.033 0.000 2.583 86 V HA 0.142 4.262 4.120 0.000 0.000 0.287 86 V C 0.923 177.074 176.094 0.094 0.000 1.051 86 V CA -0.646 61.686 62.300 0.052 0.000 1.010 86 V CB 0.419 32.274 31.823 0.053 0.000 0.988 86 V HN 0.824 nan 8.190 nan 0.000 0.478 87 N N 3.385 122.123 118.700 0.064 0.000 2.236 87 N HA -0.054 4.686 4.740 0.000 0.000 0.274 87 N C 1.192 176.705 175.510 0.004 0.000 1.339 87 N CA 1.584 54.654 53.050 0.034 0.000 0.845 87 N CB 0.580 39.081 38.487 0.023 0.000 1.091 87 N HN 1.162 nan 8.380 nan 0.000 0.489 88 G N 3.066 111.810 108.800 -0.095 0.000 2.176 88 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 88 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 88 G C -0.307 174.215 174.900 -0.631 0.000 0.979 88 G CA 0.022 44.931 45.100 -0.318 0.000 0.641 88 G HN 0.829 nan 8.290 nan 0.000 0.530 89 H N 0.309 119.387 119.070 0.014 0.000 2.808 89 H HA 0.365 4.921 4.556 0.000 0.000 0.268 89 H C 1.250 176.608 175.328 0.049 0.000 1.306 89 H CA 0.194 56.255 56.048 0.023 0.000 1.565 89 H CB 0.902 30.668 29.762 0.008 0.000 1.632 89 H HN 0.351 nan 8.280 nan 0.000 0.525 90 S N 0.444 116.217 115.700 0.122 0.000 2.507 90 S HA -0.156 4.314 4.470 0.000 0.000 0.235 90 S C 1.137 175.878 174.600 0.236 0.000 0.988 90 S CA 1.045 59.336 58.200 0.152 0.000 0.944 90 S CB -0.015 63.246 63.200 0.103 0.000 0.762 90 S HN 0.591 nan 8.310 nan 0.000 0.526 91 D N 0.529 121.055 120.400 0.210 0.000 2.340 91 D HA 0.080 4.720 4.640 0.000 0.000 0.217 91 D C 0.001 176.458 176.300 0.260 0.000 1.081 91 D CA -0.096 54.044 54.000 0.232 0.000 0.842 91 D CB -0.250 40.627 40.800 0.128 0.000 0.934 91 D HN 0.486 nan 8.370 nan 0.000 0.511 92 E N 0.658 120.972 120.200 0.190 0.000 2.149 92 E HA 0.213 4.563 4.350 0.000 0.000 0.255 92 E C -1.015 175.545 176.600 -0.067 0.000 0.888 92 E CA -0.951 55.479 56.400 0.050 0.000 0.742 92 E CB 1.313 31.014 29.700 0.002 0.000 1.164 92 E HN 0.022 nan 8.360 nan 0.000 0.422 93 L N 3.961 125.022 121.223 -0.271 0.000 2.500 93 L HA 0.064 4.404 4.340 0.000 0.000 0.272 93 L C 0.094 176.811 176.870 -0.255 0.000 1.149 93 L CA 0.447 54.992 54.840 -0.492 0.000 0.897 93 L CB 0.222 41.760 42.059 -0.868 0.000 1.178 93 L HN 0.423 nan 8.230 nan 0.000 0.473 94 D N 2.388 122.683 120.400 -0.175 0.000 2.357 94 D HA 0.246 4.886 4.640 0.000 0.000 0.242 94 D C -0.325 175.915 176.300 -0.099 0.000 1.153 94 D CA 0.149 54.080 54.000 -0.115 0.000 0.918 94 D CB 1.005 41.764 40.800 -0.068 0.000 1.181 94 D HN 0.687 nan 8.370 nan 0.000 0.435 95 T N -0.026 114.482 114.554 -0.077 0.000 2.924 95 T HA 0.486 4.836 4.350 0.000 0.000 0.291 95 T C 0.072 174.785 174.700 0.022 0.000 1.045 95 T CA -1.118 60.975 62.100 -0.012 0.000 1.015 95 T CB 1.178 70.033 68.868 -0.022 0.000 1.103 95 T HN 0.250 nan 8.240 nan 0.000 0.496 96 N N -0.041 118.702 118.700 0.071 0.000 2.515 96 N HA 0.532 5.272 4.740 0.000 0.000 0.279 96 N C 1.214 176.779 175.510 0.091 0.000 1.164 96 N CA 0.501 53.588 53.050 0.062 0.000 0.982 96 N CB 1.303 39.824 38.487 0.056 0.000 1.170 96 N HN 1.223 nan 8.380 nan 0.000 0.474 97 G N -0.407 108.431 108.800 0.062 0.000 2.218 97 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 97 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 97 G C 0.560 175.489 174.900 0.048 0.000 0.994 97 G CA 0.351 45.493 45.100 0.070 0.000 0.637 97 G HN 1.148 nan 8.290 nan 0.000 0.505 98 G N 0.045 108.861 108.800 0.027 0.000 2.371 98 G HA2 0.067 4.027 3.960 0.000 0.000 0.299 98 G HA3 0.067 4.027 3.960 0.000 0.000 0.299 98 G C 1.006 175.908 174.900 0.002 0.000 1.014 98 G CA 1.783 46.886 45.100 0.005 0.000 1.097 98 G HN 2.179 nan 8.290 nan 0.000 0.512 99 T N -3.299 111.250 114.554 -0.008 0.000 3.040 99 T HA 0.457 4.807 4.350 0.000 0.000 0.250 99 T C 2.170 176.822 174.700 -0.080 0.000 1.058 99 T CA 1.262 63.350 62.100 -0.020 0.000 0.988 99 T CB 0.622 69.499 68.868 0.016 0.000 0.993 99 T HN 2.160 nan 8.240 nan 0.000 0.519 100 G N 1.802 110.545 108.800 -0.096 0.000 2.159 100 G HA2 -0.249 3.711 3.960 0.000 0.000 0.256 100 G HA3 -0.249 3.711 3.960 0.000 0.000 0.256 100 G C 0.256 175.048 174.900 -0.180 0.000 0.977 100 G CA 0.406 45.437 45.100 -0.115 0.000 0.652 100 G HN 1.135 nan 8.290 nan 0.000 0.531 101 T N -1.887 112.508 114.554 -0.265 0.000 2.881 101 T HA 0.924 5.274 4.350 0.000 0.000 0.278 101 T C 0.148 174.642 174.700 -0.344 0.000 0.982 101 T CA 0.465 62.332 62.100 -0.388 0.000 0.989 101 T CB 2.436 70.870 68.868 -0.724 0.000 1.058 101 T HN 1.863 nan 8.240 nan 0.000 0.529 102 A N 0.667 123.276 122.820 -0.351 0.000 2.594 102 A HA 0.786 5.106 4.320 0.000 0.000 0.291 102 A C -1.188 176.225 177.584 -0.284 0.000 1.105 102 A CA -1.119 50.757 52.037 -0.269 0.000 0.694 102 A CB 1.267 20.147 19.000 -0.199 0.000 1.291 102 A HN 0.886 nan 8.150 nan 0.000 0.410 103 I N 0.831 121.271 120.570 -0.217 0.000 2.465 103 I HA 0.500 4.670 4.170 0.000 0.000 0.291 103 I C -1.015 175.068 176.117 -0.057 0.000 1.014 103 I CA -0.966 60.236 61.300 -0.163 0.000 1.093 103 I CB 2.081 40.017 38.000 -0.107 0.000 1.267 103 I HN 0.302 nan 8.210 nan 0.000 0.431 104 V N 6.791 126.708 119.914 0.004 0.000 2.448 104 V HA 0.440 4.560 4.120 0.000 0.000 0.295 104 V C -0.188 175.975 176.094 0.114 0.000 1.025 104 V CA -0.683 61.668 62.300 0.086 0.000 0.859 104 V CB 2.159 34.003 31.823 0.035 0.000 0.988 104 V HN 0.396 nan 8.190 nan 0.000 0.431 105 V N 4.258 124.258 119.914 0.144 0.000 2.459 105 V HA 0.760 4.880 4.120 0.000 0.000 0.295 105 V C 0.312 176.419 176.094 0.021 0.000 1.029 105 V CA -0.286 62.050 62.300 0.061 0.000 0.874 105 V CB 1.536 33.333 31.823 -0.044 0.000 0.985 105 V HN 1.031 nan 8.190 nan 0.000 0.438 106 Q N 1.879 121.719 119.800 0.067 0.000 2.309 106 Q HA 0.798 5.138 4.340 0.000 0.000 0.264 106 Q C 0.037 176.118 176.000 0.135 0.000 1.008 106 Q CA -0.383 55.465 55.803 0.076 0.000 0.853 106 Q CB 2.162 30.939 28.738 0.065 0.000 1.314 106 Q HN 1.285 nan 8.270 nan 0.000 0.448 107 G N -0.538 108.326 108.800 0.108 0.000 2.782 107 G HA2 0.686 4.646 3.960 0.000 0.000 0.280 107 G HA3 0.686 4.646 3.960 0.000 0.000 0.280 107 G C 0.351 175.247 174.900 -0.007 0.000 1.526 107 G CA 0.315 45.427 45.100 0.019 0.000 1.083 107 G HN 2.198 nan 8.290 nan 0.000 0.552 108 A N 0.810 123.615 122.820 -0.025 0.000 2.869 108 A HA 0.275 4.595 4.320 0.000 0.000 0.280 108 A C 2.232 179.824 177.584 0.013 0.000 1.458 108 A CA 2.100 54.133 52.037 -0.006 0.000 0.776 108 A CB -1.265 17.728 19.000 -0.013 0.000 1.028 108 A HN 2.972 nan 8.150 nan 0.000 0.547 109 G N -2.700 106.115 108.800 0.024 0.000 2.729 109 G HA2 0.272 4.232 3.960 0.000 0.000 0.216 109 G HA3 0.272 4.232 3.960 0.000 0.000 0.216 109 G C 0.993 175.909 174.900 0.028 0.000 1.252 109 G CA 1.415 46.531 45.100 0.026 0.000 0.751 109 G HN 2.414 nan 8.290 nan 0.000 0.527 110 K N 0.926 121.342 120.400 0.028 0.000 2.168 110 K HA 0.652 4.972 4.320 0.000 0.000 0.258 110 K C 0.268 176.884 176.600 0.027 0.000 1.010 110 K CA 0.047 56.350 56.287 0.027 0.000 0.929 110 K CB 0.069 32.584 32.500 0.026 0.000 0.998 110 K HN 0.507 nan 8.250 nan 0.000 0.479 111 N N 0.387 119.098 118.700 0.019 0.000 2.529 111 N HA 0.236 4.976 4.740 0.000 0.000 0.278 111 N C -0.312 175.174 175.510 -0.040 0.000 1.146 111 N CA -0.555 52.499 53.050 0.006 0.000 0.980 111 N CB 1.375 39.876 38.487 0.024 0.000 1.124 111 N HN 0.395 nan 8.380 nan 0.000 0.458 112 V N 1.822 121.660 119.914 -0.127 0.000 2.715 112 V HA 0.141 4.261 4.120 0.000 0.000 0.299 112 V C 0.302 176.169 176.094 -0.378 0.000 1.054 112 V CA -0.406 61.706 62.300 -0.314 0.000 1.077 112 V CB 1.223 32.629 31.823 -0.695 0.000 0.972 112 V HN 0.285 nan 8.190 nan 0.000 0.484 113 V N 4.963 124.686 119.914 -0.318 0.000 2.435 113 V HA 0.369 4.489 4.120 0.000 0.000 0.290 113 V C -0.156 175.774 176.094 -0.273 0.000 1.030 113 V CA -0.337 61.852 62.300 -0.184 0.000 0.881 113 V CB 1.304 33.105 31.823 -0.037 0.000 0.983 113 V HN 0.736 nan 8.190 nan 0.000 0.445 114 F N 2.326 122.318 119.950 0.070 0.000 2.798 114 F HA 0.196 4.723 4.527 0.000 0.000 0.291 114 F C 1.205 177.051 175.800 0.076 0.000 1.174 114 F CA -0.561 57.496 58.000 0.096 0.000 1.392 114 F CB -0.168 38.879 39.000 0.078 0.000 0.966 114 F HN 0.692 nan 8.300 nan 0.000 0.509 115 D N -1.794 118.700 120.400 0.157 0.000 2.369 115 D HA 0.236 4.876 4.640 0.000 0.000 0.211 115 D C 1.836 178.182 176.300 0.077 0.000 1.077 115 D CA 0.622 54.688 54.000 0.110 0.000 0.842 115 D CB 0.305 41.150 40.800 0.074 0.000 0.947 115 D HN 0.252 nan 8.370 nan 0.000 0.509 116 G N 0.301 109.145 108.800 0.073 0.000 2.184 116 G HA2 -0.253 3.708 3.960 0.000 0.000 0.206 116 G HA3 -0.253 3.708 3.960 0.000 0.000 0.206 116 G C 0.289 175.197 174.900 0.013 0.000 0.995 116 G CA 0.010 45.133 45.100 0.039 0.000 0.651 116 G HN 0.726 nan 8.290 nan 0.000 0.511 117 S N 1.372 117.083 115.700 0.019 0.000 2.596 117 S HA 0.386 4.856 4.470 0.000 0.000 0.298 117 S C 0.861 175.461 174.600 -0.001 0.000 1.255 117 S CA 0.239 58.443 58.200 0.008 0.000 1.083 117 S CB 1.505 64.712 63.200 0.012 0.000 0.837 117 S HN 0.451 nan 8.310 nan 0.000 0.499 118 E N 2.273 122.463 120.200 -0.017 0.000 4.318 118 E HA 0.490 4.840 4.350 0.000 0.000 0.486 118 E C 0.931 177.521 176.600 -0.017 0.000 1.535 118 E CA 0.695 57.073 56.400 -0.037 0.000 3.006 118 E CB -0.328 29.342 29.700 -0.050 0.000 1.318 118 E HN 1.119 nan 8.360 nan 0.000 0.636 119 G N 0.105 108.887 108.800 -0.030 0.000 2.362 119 G HA2 -0.015 3.945 3.960 0.000 0.000 0.656 119 G HA3 -0.015 3.945 3.960 0.000 0.000 0.656 119 G C -1.446 173.447 174.900 -0.012 0.000 1.376 119 G CA -0.562 44.534 45.100 -0.007 0.000 0.971 119 G HN 0.321 nan 8.290 nan 0.000 0.636 120 D N -0.144 120.261 120.400 0.008 0.000 2.423 120 D HA 0.697 5.337 4.640 0.000 0.000 0.255 120 D C 1.104 177.461 176.300 0.095 0.000 1.174 120 D CA 0.843 54.853 54.000 0.017 0.000 1.008 120 D CB 1.142 41.950 40.800 0.013 0.000 1.101 120 D HN 0.822 nan 8.370 nan 0.000 0.516 121 A N 0.586 123.497 122.820 0.151 0.000 2.259 121 A HA 0.507 4.827 4.320 0.000 0.000 0.278 121 A C 0.525 178.191 177.584 0.136 0.000 1.107 121 A CA -0.188 51.983 52.037 0.224 0.000 0.828 121 A CB 0.270 19.491 19.000 0.369 0.000 1.111 121 A HN 0.834 nan 8.150 nan 0.000 0.498 122 N N -2.797 115.961 118.700 0.097 0.000 2.179 122 N HA -0.144 4.596 4.740 0.000 0.000 0.315 122 N C 0.382 175.890 175.510 -0.002 0.000 1.141 122 N CA 0.911 53.988 53.050 0.046 0.000 0.892 122 N CB -0.884 37.629 38.487 0.042 0.000 1.942 122 N HN 0.657 nan 8.380 nan 0.000 0.827 123 T N -0.230 114.296 114.554 -0.045 0.000 3.272 123 T HA 0.327 4.677 4.350 0.000 0.000 0.250 123 T C 0.393 175.030 174.700 -0.106 0.000 1.082 123 T CA -0.287 61.720 62.100 -0.155 0.000 0.968 123 T CB -0.240 68.338 68.868 -0.484 0.000 1.015 123 T HN 0.101 nan 8.240 nan 0.000 0.563 124 L N 2.449 123.648 121.223 -0.040 0.000 2.325 124 L HA 0.332 4.672 4.340 0.000 0.000 0.284 124 L C 0.185 177.035 176.870 -0.032 0.000 1.089 124 L CA -0.590 54.230 54.840 -0.033 0.000 0.836 124 L CB 0.283 42.332 42.059 -0.016 0.000 1.184 124 L HN 0.109 nan 8.230 nan 0.000 0.444 125 K N 4.320 124.699 120.400 -0.035 0.000 2.253 125 K HA 0.036 4.356 4.320 0.000 0.000 0.273 125 K C 0.172 176.752 176.600 -0.033 0.000 1.118 125 K CA 0.700 56.962 56.287 -0.042 0.000 1.100 125 K CB -0.763 31.711 32.500 -0.043 0.000 0.932 125 K HN 0.858 nan 8.250 nan 0.000 0.433 126 D N 2.471 122.853 120.400 -0.029 0.000 3.434 126 D HA 0.027 4.667 4.640 0.000 0.000 0.215 126 D C 1.219 177.509 176.300 -0.018 0.000 1.157 126 D CA 0.852 54.841 54.000 -0.019 0.000 0.785 126 D CB -0.409 40.380 40.800 -0.018 0.000 1.164 126 D HN 0.744 nan 8.370 nan 0.000 0.580 127 G N 1.375 110.167 108.800 -0.012 0.000 2.253 127 G HA2 -0.095 3.865 3.960 0.000 0.000 0.209 127 G HA3 -0.095 3.865 3.960 0.000 0.000 0.209 127 G C 0.388 175.280 174.900 -0.012 0.000 0.997 127 G CA 0.852 45.946 45.100 -0.010 0.000 0.640 127 G HN 1.380 nan 8.290 nan 0.000 0.496 128 E N -0.403 119.785 120.200 -0.019 0.000 2.458 128 E HA 0.598 4.948 4.350 0.000 0.000 0.250 128 E C 0.003 176.580 176.600 -0.038 0.000 0.883 128 E CA -0.452 55.934 56.400 -0.023 0.000 0.868 128 E CB 0.419 30.106 29.700 -0.022 0.000 1.593 128 E HN 0.172 nan 8.360 nan 0.000 0.410 129 N N 0.121 118.795 118.700 -0.044 0.000 2.380 129 N HA 0.147 4.887 4.740 0.000 0.000 0.255 129 N C -1.038 174.424 175.510 -0.080 0.000 1.158 129 N CA -0.236 52.769 53.050 -0.076 0.000 0.878 129 N CB 0.738 39.190 38.487 -0.059 0.000 1.138 129 N HN 0.186 nan 8.380 nan 0.000 0.509 130 V N 1.130 121.010 119.914 -0.057 0.000 2.487 130 V HA 0.383 4.503 4.120 0.000 0.000 0.298 130 V C 0.116 176.197 176.094 -0.022 0.000 1.028 130 V CA -0.852 61.428 62.300 -0.034 0.000 0.860 130 V CB 2.096 33.916 31.823 -0.004 0.000 0.991 130 V HN 0.180 nan 8.190 nan 0.000 0.427 131 L N 4.971 126.189 121.223 -0.008 0.000 2.290 131 L HA 0.452 4.792 4.340 0.000 0.000 0.284 131 L C 0.099 176.986 176.870 0.030 0.000 1.078 131 L CA -0.269 54.579 54.840 0.013 0.000 0.815 131 L CB 0.526 42.680 42.059 0.158 0.000 1.162 131 L HN 0.666 nan 8.230 nan 0.000 0.435 132 H N 4.343 123.303 119.070 -0.184 0.000 2.504 132 H HA 0.368 4.924 4.556 0.000 0.000 0.322 132 H C -1.523 173.629 175.328 -0.295 0.000 1.055 132 H CA -0.270 55.695 56.048 -0.139 0.000 1.231 132 H CB 0.873 30.574 29.762 -0.101 0.000 1.417 132 H HN 0.417 nan 8.280 nan 0.000 0.472 133 Y N 1.720 121.727 120.300 -0.488 0.000 2.662 133 Y HA 0.357 4.907 4.550 0.000 0.000 0.335 133 Y C 0.292 175.928 175.900 -0.439 0.000 1.066 133 Y CA -0.725 57.181 58.100 -0.324 0.000 1.116 133 Y CB 2.279 40.635 38.460 -0.175 0.000 1.308 133 Y HN 0.460 nan 8.280 nan 0.000 0.502 134 T N 1.262 115.810 114.554 -0.009 0.000 2.886 134 T HA 0.793 5.143 4.350 0.000 0.000 0.292 134 T C -1.292 173.455 174.700 0.078 0.000 1.012 134 T CA -0.678 61.426 62.100 0.006 0.000 0.982 134 T CB 1.172 70.073 68.868 0.054 0.000 1.018 134 T HN 0.733 nan 8.240 nan 0.000 0.451 135 A N 2.354 125.247 122.820 0.122 0.000 2.401 135 A HA 0.952 5.272 4.320 0.000 0.000 0.310 135 A C -0.606 177.161 177.584 0.304 0.000 1.075 135 A CA -0.757 51.408 52.037 0.214 0.000 0.746 135 A CB 1.234 20.406 19.000 0.287 0.000 1.277 135 A HN 1.045 nan 8.150 nan 0.000 0.425 136 V N -0.884 119.146 119.914 0.194 0.000 3.114 136 V HA 0.889 5.009 4.120 0.000 0.000 0.308 136 V C -0.804 175.197 176.094 -0.156 0.000 1.168 136 V CA -0.828 61.523 62.300 0.085 0.000 1.015 136 V CB 1.368 33.225 31.823 0.058 0.000 1.050 136 V HN 0.792 nan 8.190 nan 0.000 0.433 137 V N 2.713 122.455 119.914 -0.287 0.000 2.581 137 V HA 0.782 4.902 4.120 0.000 0.000 0.303 137 V C -0.055 175.885 176.094 -0.258 0.000 1.041 137 V CA -0.366 61.683 62.300 -0.417 0.000 0.907 137 V CB 1.529 32.986 31.823 -0.610 0.000 0.994 137 V HN 1.257 nan 8.190 nan 0.000 0.442 138 K N 2.475 122.708 120.400 -0.277 0.000 2.499 138 K HA 0.596 4.916 4.320 0.000 0.000 0.277 138 K C -1.006 175.442 176.600 -0.254 0.000 1.025 138 K CA -1.139 55.008 56.287 -0.233 0.000 0.900 138 K CB 2.182 34.569 32.500 -0.187 0.000 1.494 138 K HN 0.404 nan 8.250 nan 0.000 0.442 139 K N 1.025 121.289 120.400 -0.226 0.000 2.382 139 K HA 0.050 4.370 4.320 0.000 0.000 0.275 139 K C -0.223 176.259 176.600 -0.197 0.000 1.009 139 K CA -0.146 56.018 56.287 -0.205 0.000 0.970 139 K CB 0.983 33.378 32.500 -0.176 0.000 0.934 139 K HN 0.601 nan 8.250 nan 0.000 0.479 140 S N 1.938 117.528 115.700 -0.184 0.000 2.537 140 S HA -0.039 4.431 4.470 0.000 0.000 0.286 140 S C 0.526 175.022 174.600 -0.173 0.000 1.299 140 S CA -0.111 57.987 58.200 -0.171 0.000 1.067 140 S CB 0.173 63.293 63.200 -0.133 0.000 0.864 140 S HN 0.660 nan 8.310 nan 0.000 0.494 141 S N 4.027 119.581 115.700 -0.243 0.000 2.767 141 S HA 0.498 4.968 4.470 0.000 0.000 0.253 141 S C 0.326 174.808 174.600 -0.196 0.000 1.082 141 S CA -0.349 57.673 58.200 -0.298 0.000 1.148 141 S CB -0.466 62.403 63.200 -0.551 0.000 0.808 141 S HN 0.860 nan 8.310 nan 0.000 0.466 142 A N 0.886 123.655 122.820 -0.086 0.000 2.282 142 A HA 0.704 5.024 4.320 0.000 0.000 0.319 142 A C 0.143 177.722 177.584 -0.008 0.000 1.121 142 A CA -0.743 51.296 52.037 0.003 0.000 0.836 142 A CB 0.721 19.720 19.000 -0.002 0.000 1.146 142 A HN 0.442 nan 8.150 nan 0.000 0.494 143 V N 1.396 121.318 119.914 0.013 0.000 2.529 143 V HA 0.405 4.525 4.120 0.000 0.000 0.292 143 V C 1.590 177.677 176.094 -0.011 0.000 1.028 143 V CA 1.569 63.870 62.300 0.002 0.000 1.074 143 V CB -0.030 31.798 31.823 0.009 0.000 0.958 143 V HN 1.912 nan 8.190 nan 0.000 0.481 144 G N 3.898 112.686 108.800 -0.019 0.000 2.189 144 G HA2 -0.182 3.778 3.960 0.000 0.000 0.267 144 G HA3 -0.182 3.778 3.960 0.000 0.000 0.267 144 G C 0.517 175.399 174.900 -0.030 0.000 0.975 144 G CA 0.254 45.341 45.100 -0.022 0.000 0.644 144 G HN 1.596 nan 8.290 nan 0.000 0.537 145 A N -0.236 122.561 122.820 -0.039 0.000 2.531 145 A HA 0.672 4.992 4.320 0.000 0.000 0.236 145 A C 0.758 178.308 177.584 -0.057 0.000 1.062 145 A CA 1.426 53.432 52.037 -0.052 0.000 0.760 145 A CB 0.405 19.364 19.000 -0.069 0.000 0.995 145 A HN 2.208 nan 8.150 nan 0.000 0.501 146 A N 2.691 125.478 122.820 -0.055 0.000 2.375 146 A HA 0.571 4.891 4.320 0.000 0.000 0.295 146 A C -0.454 177.095 177.584 -0.059 0.000 1.066 146 A CA -0.497 51.508 52.037 -0.053 0.000 0.722 146 A CB 1.016 19.994 19.000 -0.037 0.000 1.206 146 A HN 1.115 nan 8.150 nan 0.000 0.435 147 V N 2.861 122.734 119.914 -0.069 0.000 2.585 147 V HA 0.459 4.579 4.120 0.000 0.000 0.296 147 V C 0.793 176.864 176.094 -0.038 0.000 1.035 147 V CA 0.932 63.189 62.300 -0.071 0.000 1.084 147 V CB 0.786 32.560 31.823 -0.081 0.000 0.953 147 V HN 1.077 nan 8.190 nan 0.000 0.483 148 T N 1.651 116.190 114.554 -0.025 0.000 2.912 148 T HA 0.510 4.860 4.350 0.000 0.000 0.299 148 T C -0.416 174.297 174.700 0.022 0.000 1.052 148 T CA -0.945 61.155 62.100 -0.001 0.000 0.996 148 T CB 1.906 70.774 68.868 -0.001 0.000 1.070 148 T HN 0.765 nan 8.240 nan 0.000 0.465 149 E N 1.613 121.831 120.200 0.030 0.000 2.468 149 E HA 0.429 4.779 4.350 0.000 0.000 0.263 149 E C 0.587 177.223 176.600 0.059 0.000 1.192 149 E CA 0.010 56.440 56.400 0.049 0.000 1.016 149 E CB -0.359 29.364 29.700 0.038 0.000 0.980 149 E HN 1.709 nan 8.360 nan 0.000 0.467 150 G N -0.960 107.884 108.800 0.074 0.000 2.406 150 G HA2 0.362 4.322 3.960 0.000 0.000 0.680 150 G HA3 0.362 4.322 3.960 0.000 0.000 0.680 150 G C -0.813 174.154 174.900 0.112 0.000 1.338 150 G CA -0.321 44.823 45.100 0.074 0.000 0.941 150 G HN 0.841 nan 8.290 nan 0.000 0.633 151 A N -0.064 122.798 122.820 0.070 0.000 2.351 151 A HA 0.987 5.307 4.320 0.000 0.000 0.257 151 A C -0.106 177.545 177.584 0.112 0.000 1.087 151 A CA 0.667 52.720 52.037 0.028 0.000 0.798 151 A CB 0.367 19.348 19.000 -0.031 0.000 1.033 151 A HN 2.169 nan 8.150 nan 0.000 0.488 152 F N -0.272 119.690 119.950 0.019 0.000 2.645 152 F HA 0.810 5.337 4.527 0.000 0.000 0.310 152 F C -0.306 175.514 175.800 0.034 0.000 1.102 152 F CA -0.399 57.607 58.000 0.011 0.000 0.952 152 F CB 1.357 40.349 39.000 -0.013 0.000 1.326 152 F HN 0.842 nan 8.300 nan 0.000 0.456 153 S N 1.235 117.070 115.700 0.224 0.000 2.588 153 S HA 0.980 5.450 4.470 0.000 0.000 0.269 153 S C -1.423 173.284 174.600 0.179 0.000 1.157 153 S CA -0.314 57.966 58.200 0.134 0.000 0.824 153 S CB 1.320 64.535 63.200 0.024 0.000 1.126 153 S HN 2.104 nan 8.310 nan 0.000 0.464 154 A N 0.513 123.420 122.820 0.144 0.000 2.594 154 A HA 0.806 5.126 4.320 0.000 0.000 0.295 154 A C -1.581 176.043 177.584 0.067 0.000 1.071 154 A CA -0.776 51.313 52.037 0.086 0.000 0.685 154 A CB 1.604 20.640 19.000 0.061 0.000 1.285 154 A HN 1.398 nan 8.150 nan 0.000 0.405 155 V N 0.804 120.743 119.914 0.042 0.000 2.531 155 V HA 0.747 4.867 4.120 0.000 0.000 0.301 155 V C 0.256 176.394 176.094 0.075 0.000 1.034 155 V CA -0.137 62.199 62.300 0.060 0.000 0.865 155 V CB 1.435 33.291 31.823 0.055 0.000 0.995 155 V HN 1.521 nan 8.190 nan 0.000 0.424 156 A N 3.765 126.666 122.820 0.136 0.000 2.330 156 A HA 0.762 5.082 4.320 0.000 0.000 0.327 156 A C -0.379 177.366 177.584 0.269 0.000 1.155 156 A CA -0.647 51.539 52.037 0.247 0.000 0.803 156 A CB 0.759 20.004 19.000 0.407 0.000 1.208 156 A HN 0.773 nan 8.150 nan 0.000 0.477 157 N N 0.721 119.577 118.700 0.260 0.000 2.422 157 N HA 0.400 5.140 4.740 0.000 0.000 0.264 157 N C -1.259 174.347 175.510 0.160 0.000 1.063 157 N CA 0.188 53.346 53.050 0.181 0.000 0.959 157 N CB 0.461 39.018 38.487 0.117 0.000 1.087 157 N HN 0.510 nan 8.380 nan 0.000 0.483 158 F N 3.809 123.704 119.950 -0.091 0.000 2.335 158 F HA 0.391 4.918 4.527 0.000 0.000 0.365 158 F C -0.468 175.197 175.800 -0.225 0.000 1.122 158 F CA -1.055 56.734 58.000 -0.351 0.000 1.151 158 F CB 0.027 38.863 39.000 -0.273 0.000 1.282 158 F HN 0.354 nan 8.300 nan 0.000 0.513 159 N N 7.937 126.297 118.700 -0.566 0.000 2.419 159 N HA 0.310 5.050 4.740 0.000 0.000 0.264 159 N C -1.023 174.147 175.510 -0.566 0.000 1.031 159 N CA -0.282 52.519 53.050 -0.415 0.000 0.951 159 N CB 2.047 40.392 38.487 -0.238 0.000 1.101 159 N HN 0.578 nan 8.380 nan 0.000 0.488 160 L N 2.158 123.150 121.223 -0.385 0.000 2.316 160 L HA 0.332 4.672 4.340 0.000 0.000 0.280 160 L C -0.054 176.682 176.870 -0.223 0.000 1.006 160 L CA -0.440 54.175 54.840 -0.374 0.000 0.836 160 L CB 1.398 43.336 42.059 -0.203 0.000 1.221 160 L HN 0.322 nan 8.230 nan 0.000 0.418 161 T N 1.900 116.260 114.554 -0.324 0.000 2.771 161 T HA 0.481 4.831 4.350 0.000 0.000 0.281 161 T C -0.830 173.683 174.700 -0.311 0.000 0.982 161 T CA -0.321 61.679 62.100 -0.167 0.000 0.978 161 T CB 0.689 69.476 68.868 -0.135 0.000 0.930 161 T HN 0.099 nan 8.240 nan 0.000 0.447 162 Y N 3.408 123.640 120.300 -0.114 0.000 2.342 162 Y HA 0.326 4.876 4.550 0.000 0.000 0.338 162 Y C 1.058 176.905 175.900 -0.088 0.000 0.965 162 Y CA -1.189 56.843 58.100 -0.113 0.000 1.159 162 Y CB 0.844 39.249 38.460 -0.091 0.000 1.157 162 Y HN 0.569 nan 8.280 nan 0.000 0.486 163 Q N 0.000 119.797 119.800 -0.006 0.000 2.315 163 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 163 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 163 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 163 Q HN 0.000 nan 8.270 nan 0.000 0.481