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 2fr2_1_A DATA FIRST_RESID 4 DATA SEQUENCE DLAPALQALS PLLGSWAGRG AGKYPTIRPF EYLEEVVFAH VGKPFLTYTQ DATA SEQUENCE QTRAVADGKP LHSETGYLRV CRPGCVELVL AHPSGITEIE VGTYSVTGDV DATA SEQUENCE IELELSTRAD GSIGLAPTAK EVTALDRSYR IDGDELSYSL QMRAVGQPLQ DATA SEQUENCE DHLAAVLHRQ R 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.361 176.300 0.102 0.000 2.045 4 D CA 0.000 54.049 54.000 0.082 0.000 0.868 4 D CB 0.000 40.846 40.800 0.077 0.000 0.688 5 L N 2.621 123.834 121.223 -0.016 0.000 2.367 5 L HA 0.673 5.012 4.340 -0.001 0.000 0.275 5 L C 0.203 176.988 176.870 -0.142 0.000 1.129 5 L CA 0.030 54.731 54.840 -0.233 0.000 0.839 5 L CB 0.535 42.419 42.059 -0.292 0.000 1.133 5 L HN 0.328 nan 8.230 nan 0.000 0.453 6 A N 6.754 129.479 122.820 -0.157 0.000 2.511 6 A HA 0.307 4.626 4.320 -0.001 0.000 0.242 6 A C -1.529 176.007 177.584 -0.080 0.000 1.069 6 A CA -0.717 51.266 52.037 -0.090 0.000 0.763 6 A CB -0.420 18.529 19.000 -0.085 0.000 1.001 6 A HN 0.817 nan 8.150 nan 0.000 0.498 7 P HA -0.205 nan 4.420 nan 0.000 0.216 7 P C 1.559 178.846 177.300 -0.022 0.000 1.150 7 P CA 2.195 65.277 63.100 -0.031 0.000 0.843 7 P CB 0.149 31.840 31.700 -0.015 0.000 0.787 8 A N -1.004 121.808 122.820 -0.013 0.000 2.070 8 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 8 A C 1.925 179.513 177.584 0.007 0.000 1.159 8 A CA 1.180 53.225 52.037 0.013 0.000 0.656 8 A CB -1.365 17.651 19.000 0.028 0.000 0.800 8 A HN 0.185 nan 8.150 nan 0.000 0.453 9 L N -0.969 120.225 121.223 -0.048 0.000 2.592 9 L HA 0.012 4.351 4.340 -0.001 0.000 0.227 9 L C 2.289 179.096 176.870 -0.105 0.000 1.127 9 L CA 0.306 55.091 54.840 -0.092 0.000 0.884 9 L CB -0.088 41.880 42.059 -0.153 0.000 1.065 9 L HN 0.398 nan 8.230 nan 0.000 0.457 10 Q N 1.481 121.243 119.800 -0.064 0.000 2.096 10 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 10 Q C 2.262 178.229 176.000 -0.055 0.000 0.982 10 Q CA 2.299 58.067 55.803 -0.058 0.000 0.850 10 Q CB -0.143 28.577 28.738 -0.030 0.000 0.901 10 Q HN 0.439 nan 8.270 nan 0.000 0.422 11 A N -0.293 122.510 122.820 -0.028 0.000 2.019 11 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 11 A C 1.716 179.210 177.584 -0.150 0.000 1.164 11 A CA 1.181 53.203 52.037 -0.026 0.000 0.644 11 A CB -0.414 18.661 19.000 0.125 0.000 0.805 11 A HN 0.437 nan 8.150 nan 0.000 0.449 12 L N 0.515 121.593 121.223 -0.242 0.000 2.628 12 L HA 0.013 4.352 4.340 -0.001 0.000 0.229 12 L C 2.334 179.069 176.870 -0.224 0.000 1.137 12 L CA 0.636 55.279 54.840 -0.329 0.000 0.909 12 L CB -0.135 41.656 42.059 -0.447 0.000 1.137 12 L HN 0.547 nan 8.230 nan 0.000 0.470 13 S N 0.208 115.821 115.700 -0.144 0.000 2.400 13 S HA -0.075 4.395 4.470 -0.001 0.000 0.232 13 S C -0.525 174.049 174.600 -0.043 0.000 1.025 13 S CA 0.655 58.798 58.200 -0.096 0.000 0.993 13 S CB -1.384 61.770 63.200 -0.076 0.000 0.808 13 S HN 0.245 nan 8.310 nan 0.000 0.478 14 P HA 0.071 nan 4.420 nan 0.000 0.228 14 P C 0.957 178.342 177.300 0.143 0.000 1.151 14 P CA 0.483 63.614 63.100 0.052 0.000 0.770 14 P CB -0.132 31.596 31.700 0.045 0.000 0.786 15 L N -1.781 119.421 121.223 -0.035 0.000 2.217 15 L HA -0.045 4.295 4.340 -0.001 0.000 0.211 15 L C 1.112 178.135 176.870 0.255 0.000 1.107 15 L CA 0.794 55.571 54.840 -0.105 0.000 0.783 15 L CB -1.220 40.333 42.059 -0.843 0.000 0.919 15 L HN -0.029 nan 8.230 nan 0.000 0.442 16 L N -0.090 121.239 121.223 0.176 0.000 2.540 16 L HA 0.358 4.697 4.340 -0.001 0.000 0.276 16 L C 0.934 177.968 176.870 0.274 0.000 1.212 16 L CA 0.661 55.657 54.840 0.260 0.000 0.893 16 L CB -0.549 41.605 42.059 0.159 0.000 1.138 16 L HN 0.359 nan 8.230 nan 0.000 0.491 17 G N 2.294 111.276 108.800 0.303 0.000 2.298 17 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.309 17 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.309 17 G C -1.203 173.786 174.900 0.147 0.000 1.279 17 G CA -0.714 44.457 45.100 0.118 0.000 1.042 17 G HN 0.513 nan 8.290 nan 0.000 0.480 18 S N -0.525 115.128 115.700 -0.078 0.000 2.509 18 S HA 0.796 5.265 4.470 -0.001 0.000 0.297 18 S C -1.286 173.190 174.600 -0.207 0.000 1.118 18 S CA -0.223 57.978 58.200 0.001 0.000 1.074 18 S CB 1.212 64.408 63.200 -0.007 0.000 1.038 18 S HN 0.560 nan 8.310 nan 0.000 0.498 19 W N 0.851 122.221 121.300 0.117 0.000 2.915 19 W HA 0.731 5.391 4.660 -0.000 0.000 0.337 19 W C -0.384 176.204 176.519 0.115 0.000 1.102 19 W CA -0.603 56.822 57.345 0.134 0.000 1.224 19 W CB 1.613 31.184 29.460 0.185 0.000 1.416 19 W HN 0.749 nan 8.180 nan 0.000 0.503 20 A N 1.465 124.481 122.820 0.326 0.000 2.486 20 A HA 0.985 5.304 4.320 -0.001 0.000 0.300 20 A C -0.352 177.379 177.584 0.245 0.000 1.048 20 A CA -0.012 52.170 52.037 0.241 0.000 0.696 20 A CB 1.552 20.648 19.000 0.161 0.000 1.278 20 A HN 1.144 nan 8.150 nan 0.000 0.405 21 G N 0.278 109.198 108.800 0.200 0.000 2.512 21 G HA2 0.612 4.571 3.960 -0.001 0.000 0.186 21 G HA3 0.612 4.571 3.960 -0.001 0.000 0.186 21 G C -1.145 173.808 174.900 0.088 0.000 1.189 21 G CA -0.075 45.123 45.100 0.163 0.000 0.994 21 G HN 1.000 nan 8.290 nan 0.000 0.506 22 R N -0.837 119.659 120.500 -0.007 0.000 2.643 22 R HA 0.613 4.952 4.340 -0.001 0.000 0.269 22 R C -0.516 175.576 176.300 -0.346 0.000 1.037 22 R CA 0.145 56.158 56.100 -0.144 0.000 0.894 22 R CB 1.653 31.898 30.300 -0.092 0.000 1.238 22 R HN 1.333 nan 8.270 nan 0.000 0.459 23 G N 0.711 109.047 108.800 -0.774 0.000 2.870 23 G HA2 0.788 4.747 3.960 -0.001 0.000 0.299 23 G HA3 0.788 4.747 3.960 -0.001 0.000 0.299 23 G C -1.792 172.474 174.900 -1.056 0.000 1.324 23 G CA -0.226 44.308 45.100 -0.944 0.000 0.808 23 G HN 0.742 nan 8.290 nan 0.000 0.535 24 A N -1.777 120.604 122.820 -0.731 0.000 2.572 24 A HA 0.934 5.253 4.320 -0.001 0.000 0.295 24 A C -0.287 177.080 177.584 -0.362 0.000 1.072 24 A CA 0.067 51.815 52.037 -0.481 0.000 0.691 24 A CB 1.713 20.520 19.000 -0.323 0.000 1.291 24 A HN 2.029 nan 8.150 nan 0.000 0.404 25 G N 0.107 108.478 108.800 -0.715 0.000 2.563 25 G HA2 0.754 4.714 3.960 -0.001 0.000 0.302 25 G HA3 0.754 4.714 3.960 -0.001 0.000 0.302 25 G C -1.019 173.683 174.900 -0.331 0.000 1.301 25 G CA -0.519 44.147 45.100 -0.724 0.000 0.965 25 G HN 1.167 nan 8.290 nan 0.000 0.480 26 K N -0.677 119.752 120.400 0.049 0.000 2.575 26 K HA 0.732 5.051 4.320 -0.001 0.000 0.279 26 K C -2.325 174.580 176.600 0.510 0.000 0.969 26 K CA -1.119 55.312 56.287 0.239 0.000 0.868 26 K CB 2.353 34.921 32.500 0.112 0.000 1.457 26 K HN 0.504 nan 8.250 nan 0.000 0.426 27 Y N 0.094 120.513 120.300 0.198 0.000 2.620 27 Y HA 0.236 4.785 4.550 -0.002 0.000 0.331 27 Y C -2.483 173.459 175.900 0.070 0.000 1.173 27 Y CA -1.778 56.395 58.100 0.122 0.000 1.076 27 Y CB 2.291 40.790 38.460 0.065 0.000 1.336 27 Y HN 0.511 nan 8.280 nan 0.000 0.459 28 P HA -0.107 nan 4.420 nan 0.000 0.221 28 P C 0.838 178.125 177.300 -0.022 0.000 1.145 28 P CA 2.360 65.365 63.100 -0.160 0.000 0.795 28 P CB 0.164 31.703 31.700 -0.270 0.000 0.775 29 T N -4.037 110.559 114.554 0.071 0.000 3.069 29 T HA 0.312 4.661 4.350 -0.001 0.000 0.252 29 T C 0.700 175.468 174.700 0.112 0.000 1.053 29 T CA -0.358 61.799 62.100 0.096 0.000 0.964 29 T CB -0.738 68.209 68.868 0.132 0.000 1.005 29 T HN 0.128 nan 8.240 nan 0.000 0.532 30 I N -2.427 118.233 120.570 0.150 0.000 3.174 30 I HA 0.674 4.843 4.170 -0.001 0.000 0.313 30 I C -0.979 175.229 176.117 0.152 0.000 1.155 30 I CA -1.964 59.425 61.300 0.148 0.000 0.977 30 I CB 2.081 40.197 38.000 0.194 0.000 1.248 30 I HN -0.292 nan 8.210 nan 0.000 0.453 31 R N 1.728 122.313 120.500 0.142 0.000 2.441 31 R HA 0.459 4.798 4.340 -0.001 0.000 0.284 31 R C -2.424 174.026 176.300 0.249 0.000 1.070 31 R CA -1.452 54.738 56.100 0.150 0.000 1.047 31 R CB 0.005 30.373 30.300 0.113 0.000 1.016 31 R HN 0.405 nan 8.270 nan 0.000 0.477 32 P HA -0.013 nan 4.420 nan 0.000 0.269 32 P C -0.964 176.528 177.300 0.321 0.000 1.217 32 P CA 0.212 63.441 63.100 0.215 0.000 0.783 32 P CB 0.357 32.111 31.700 0.091 0.000 0.898 33 F N -2.087 117.912 119.950 0.081 0.000 2.711 33 F HA 0.681 5.207 4.527 -0.001 0.000 0.313 33 F C -0.919 174.942 175.800 0.101 0.000 1.141 33 F CA -1.104 56.949 58.000 0.089 0.000 0.941 33 F CB 1.512 40.575 39.000 0.106 0.000 1.349 33 F HN 0.193 nan 8.300 nan 0.000 0.464 34 E N 0.241 120.545 120.200 0.173 0.000 2.359 34 E HA 0.583 4.932 4.350 -0.001 0.000 0.266 34 E C -1.993 174.765 176.600 0.263 0.000 0.920 34 E CA -1.107 55.295 56.400 0.003 0.000 0.788 34 E CB 3.151 32.823 29.700 -0.047 0.000 1.279 34 E HN 0.694 nan 8.360 nan 0.000 0.438 35 Y N -1.496 118.846 120.300 0.070 0.000 2.581 35 Y HA 0.545 5.093 4.550 -0.002 0.000 0.337 35 Y C -1.627 174.325 175.900 0.087 0.000 1.108 35 Y CA -1.314 56.865 58.100 0.133 0.000 1.033 35 Y CB 0.726 39.318 38.460 0.219 0.000 1.318 35 Y HN 0.300 nan 8.280 nan 0.000 0.459 36 L N 2.387 123.769 121.223 0.266 0.000 2.379 36 L HA 0.610 4.949 4.340 -0.001 0.000 0.269 36 L C -0.312 176.751 176.870 0.322 0.000 1.084 36 L CA -0.627 54.330 54.840 0.195 0.000 0.802 36 L CB 1.788 43.930 42.059 0.137 0.000 1.175 36 L HN 0.850 nan 8.230 nan 0.000 0.448 37 E N 1.679 122.042 120.200 0.271 0.000 2.292 37 E HA 0.382 4.731 4.350 -0.001 0.000 0.272 37 E C -1.584 175.145 176.600 0.215 0.000 0.881 37 E CA -0.578 56.002 56.400 0.300 0.000 0.754 37 E CB 2.002 31.962 29.700 0.433 0.000 1.201 37 E HN 0.555 nan 8.360 nan 0.000 0.425 38 E N 2.289 122.586 120.200 0.161 0.000 2.234 38 E HA 0.471 4.820 4.350 -0.001 0.000 0.266 38 E C -1.346 175.304 176.600 0.084 0.000 0.877 38 E CA -0.914 55.565 56.400 0.131 0.000 0.758 38 E CB 2.633 32.379 29.700 0.078 0.000 1.170 38 E HN 0.189 nan 8.360 nan 0.000 0.415 39 V N 2.704 122.699 119.914 0.135 0.000 2.735 39 V HA 0.439 4.558 4.120 -0.001 0.000 0.310 39 V C -0.677 175.467 176.094 0.083 0.000 1.061 39 V CA -0.778 61.540 62.300 0.029 0.000 0.913 39 V CB 2.263 34.163 31.823 0.128 0.000 1.005 39 V HN 0.415 nan 8.190 nan 0.000 0.428 40 V N 4.269 124.119 119.914 -0.107 0.000 2.588 40 V HA 0.560 4.679 4.120 -0.001 0.000 0.304 40 V C -1.108 174.934 176.094 -0.085 0.000 1.042 40 V CA -0.569 61.740 62.300 0.016 0.000 0.877 40 V CB 1.783 33.601 31.823 -0.008 0.000 0.996 40 V HN 0.662 nan 8.190 nan 0.000 0.425 41 F N 2.975 123.077 119.950 0.253 0.000 2.458 41 F HA 0.871 5.398 4.527 -0.001 0.000 0.336 41 F C 0.504 176.412 175.800 0.180 0.000 1.114 41 F CA -0.117 58.019 58.000 0.226 0.000 0.987 41 F CB 1.986 41.123 39.000 0.227 0.000 1.130 41 F HN 0.671 nan 8.300 nan 0.000 0.458 42 A N 2.327 125.357 122.820 0.350 0.000 2.535 42 A HA 0.905 5.225 4.320 -0.001 0.000 0.296 42 A C -1.576 176.181 177.584 0.289 0.000 1.248 42 A CA -0.600 51.589 52.037 0.253 0.000 0.686 42 A CB 1.774 20.852 19.000 0.131 0.000 1.315 42 A HN 0.941 nan 8.150 nan 0.000 0.460 43 H N -3.443 115.669 119.070 0.070 0.000 2.981 43 H HA 0.601 5.157 4.556 -0.001 0.000 0.327 43 H C -0.710 174.584 175.328 -0.057 0.000 1.342 43 H CA -0.301 55.732 56.048 -0.025 0.000 1.123 43 H CB 1.444 31.154 29.762 -0.087 0.000 1.851 43 H HN 1.159 nan 8.280 nan 0.000 0.531 44 V N -1.650 118.139 119.914 -0.209 0.000 2.988 44 V HA 0.611 4.731 4.120 -0.001 0.000 0.356 44 V C 1.137 177.166 176.094 -0.109 0.000 1.380 44 V CA 0.233 62.419 62.300 -0.190 0.000 1.184 44 V CB -0.102 31.689 31.823 -0.052 0.000 1.204 44 V HN 1.663 nan 8.190 nan 0.000 0.530 45 G N 0.559 109.420 108.800 0.101 0.000 2.176 45 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.253 45 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.253 45 G C 0.183 175.055 174.900 -0.047 0.000 0.979 45 G CA 0.513 45.669 45.100 0.093 0.000 0.641 45 G HN 0.633 nan 8.290 nan 0.000 0.530 46 K N 0.031 120.297 120.400 -0.222 0.000 2.211 46 K HA 0.505 4.824 4.320 -0.001 0.000 0.237 46 K C -2.470 173.960 176.600 -0.284 0.000 1.002 46 K CA -2.026 54.110 56.287 -0.251 0.000 0.885 46 K CB 1.734 34.072 32.500 -0.270 0.000 1.136 46 K HN -0.168 nan 8.250 nan 0.000 0.448 47 P HA 0.052 nan 4.420 nan 0.000 0.249 47 P C -1.325 176.055 177.300 0.133 0.000 1.686 47 P CA 0.200 63.303 63.100 0.005 0.000 0.873 47 P CB -0.604 31.133 31.700 0.062 0.000 1.828 48 F N -2.262 117.724 119.950 0.059 0.000 2.631 48 F HA 0.550 5.076 4.527 -0.002 0.000 0.308 48 F C -1.434 174.457 175.800 0.153 0.000 1.097 48 F CA -1.910 56.147 58.000 0.095 0.000 0.952 48 F CB 0.956 40.014 39.000 0.097 0.000 1.307 48 F HN -0.378 nan 8.300 nan 0.000 0.450 49 L N 2.388 123.844 121.223 0.389 0.000 2.325 49 L HA 0.566 4.906 4.340 -0.001 0.000 0.279 49 L C 0.422 177.659 176.870 0.612 0.000 1.054 49 L CA -0.907 54.173 54.840 0.400 0.000 0.804 49 L CB 1.980 44.234 42.059 0.326 0.000 1.200 49 L HN 0.928 nan 8.230 nan 0.000 0.436 50 T N -0.827 114.046 114.554 0.532 0.000 2.910 50 T HA 0.382 4.731 4.350 -0.001 0.000 0.293 50 T C -0.819 174.031 174.700 0.250 0.000 1.015 50 T CA -0.387 61.944 62.100 0.386 0.000 1.094 50 T CB 1.167 70.217 68.868 0.303 0.000 0.968 50 T HN 0.465 nan 8.240 nan 0.000 0.521 51 Y N 1.619 121.833 120.300 -0.144 0.000 2.396 51 Y HA 0.528 5.078 4.550 0.000 0.000 0.332 51 Y C -0.818 174.878 175.900 -0.341 0.000 1.034 51 Y CA -0.688 57.210 58.100 -0.336 0.000 1.057 51 Y CB 1.811 40.063 38.460 -0.348 0.000 1.220 51 Y HN 1.150 nan 8.280 nan 0.000 0.440 52 T N 3.846 117.851 114.554 -0.916 0.000 2.893 52 T HA 0.508 4.857 4.350 -0.001 0.000 0.293 52 T C -1.438 172.716 174.700 -0.909 0.000 1.027 52 T CA -0.888 60.717 62.100 -0.825 0.000 0.988 52 T CB 2.158 70.774 68.868 -0.419 0.000 1.043 52 T HN 0.729 nan 8.240 nan 0.000 0.461 53 Q N 1.429 120.788 119.800 -0.734 0.000 2.347 53 Q HA 0.488 4.827 4.340 -0.001 0.000 0.271 53 Q C -1.825 174.027 176.000 -0.246 0.000 1.064 53 Q CA -0.674 54.874 55.803 -0.425 0.000 0.800 53 Q CB 2.660 31.194 28.738 -0.341 0.000 1.304 53 Q HN 0.800 nan 8.270 nan 0.000 0.438 54 Q N 1.447 121.176 119.800 -0.119 0.000 2.356 54 Q HA 0.533 4.872 4.340 -0.001 0.000 0.270 54 Q C -1.499 174.515 176.000 0.023 0.000 1.058 54 Q CA -0.326 55.434 55.803 -0.071 0.000 0.802 54 Q CB 2.105 30.805 28.738 -0.063 0.000 1.303 54 Q HN 0.733 nan 8.270 nan 0.000 0.444 55 T N 0.812 115.388 114.554 0.037 0.000 2.932 55 T HA 0.943 5.292 4.350 -0.001 0.000 0.289 55 T C -0.586 174.181 174.700 0.111 0.000 1.039 55 T CA -0.937 61.235 62.100 0.120 0.000 1.024 55 T CB 1.485 70.386 68.868 0.054 0.000 1.090 55 T HN 0.820 nan 8.240 nan 0.000 0.496 56 R N 0.258 120.862 120.500 0.173 0.000 2.734 56 R HA 0.760 5.099 4.340 -0.001 0.000 0.271 56 R C -0.912 175.496 176.300 0.180 0.000 1.021 56 R CA -1.291 54.890 56.100 0.134 0.000 0.893 56 R CB 1.168 31.522 30.300 0.090 0.000 1.244 56 R HN 0.831 nan 8.270 nan 0.000 0.464 57 A N 1.280 124.182 122.820 0.136 0.000 2.462 57 A HA 0.276 4.595 4.320 -0.001 0.000 0.243 57 A C 1.124 178.781 177.584 0.121 0.000 1.076 57 A CA -0.530 51.593 52.037 0.143 0.000 0.773 57 A CB 0.591 19.649 19.000 0.097 0.000 1.010 57 A HN 0.574 nan 8.150 nan 0.000 0.493 58 V N 2.554 122.541 119.914 0.122 0.000 2.343 58 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 58 V C 2.847 178.978 176.094 0.062 0.000 1.051 58 V CA 2.607 64.957 62.300 0.083 0.000 1.036 58 V CB -1.328 30.533 31.823 0.064 0.000 0.654 58 V HN 1.011 nan 8.190 nan 0.000 0.451 59 A N 1.184 124.040 122.820 0.061 0.000 1.855 59 A HA -0.202 4.117 4.320 -0.001 0.000 0.215 59 A C 1.879 179.487 177.584 0.039 0.000 1.191 59 A CA 2.169 54.233 52.037 0.045 0.000 0.613 59 A CB -0.456 18.570 19.000 0.043 0.000 0.829 59 A HN 0.715 nan 8.150 nan 0.000 0.442 60 D N -4.365 116.060 120.400 0.042 0.000 2.473 60 D HA 0.336 4.976 4.640 -0.001 0.000 0.230 60 D C 1.104 177.426 176.300 0.036 0.000 1.097 60 D CA 0.958 54.978 54.000 0.034 0.000 0.861 60 D CB -0.310 40.507 40.800 0.028 0.000 1.114 60 D HN 0.946 nan 8.370 nan 0.000 0.500 61 G N 1.254 110.082 108.800 0.047 0.000 2.131 61 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.223 61 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.223 61 G C 0.018 174.943 174.900 0.042 0.000 0.990 61 G CA -0.023 45.107 45.100 0.049 0.000 0.671 61 G HN 0.679 nan 8.290 nan 0.000 0.521 62 K N 0.595 121.019 120.400 0.040 0.000 2.447 62 K HA 0.398 4.717 4.320 -0.001 0.000 0.281 62 K C -2.375 174.245 176.600 0.033 0.000 1.031 62 K CA -1.257 55.047 56.287 0.029 0.000 1.019 62 K CB 0.568 33.081 32.500 0.023 0.000 0.918 62 K HN 0.034 nan 8.250 nan 0.000 0.476 63 P HA -0.136 nan 4.420 nan 0.000 0.259 63 P C -0.276 177.031 177.300 0.012 0.000 1.163 63 P CA 0.422 63.530 63.100 0.013 0.000 0.760 63 P CB 0.456 32.152 31.700 -0.006 0.000 0.762 64 L N 1.867 123.104 121.223 0.024 0.000 2.838 64 L HA 0.285 4.625 4.340 -0.001 0.000 0.184 64 L C 1.377 178.267 176.870 0.033 0.000 1.336 64 L CA -0.204 54.645 54.840 0.016 0.000 2.330 64 L CB -0.457 41.622 42.059 0.034 0.000 2.220 64 L HN 0.451 nan 8.230 nan 0.000 1.026 65 H N 0.037 119.071 119.070 -0.060 0.000 2.544 65 H HA 0.470 5.025 4.556 -0.001 0.000 0.342 65 H C -1.284 174.018 175.328 -0.044 0.000 1.185 65 H CA -0.171 55.849 56.048 -0.047 0.000 1.264 65 H CB 1.943 31.675 29.762 -0.050 0.000 1.607 65 H HN 0.402 nan 8.280 nan 0.000 0.550 66 S N 1.922 117.161 115.700 -0.769 0.000 2.638 66 S HA 0.489 4.958 4.470 -0.001 0.000 0.274 66 S C -1.232 172.885 174.600 -0.805 0.000 1.157 66 S CA -1.013 56.845 58.200 -0.570 0.000 0.826 66 S CB 2.829 65.836 63.200 -0.322 0.000 1.139 66 S HN 0.825 nan 8.310 nan 0.000 0.474 67 E N -0.481 119.432 120.200 -0.478 0.000 2.412 67 E HA 0.717 5.066 4.350 -0.001 0.000 0.279 67 E C -1.544 174.797 176.600 -0.430 0.000 0.984 67 E CA -0.943 55.189 56.400 -0.446 0.000 0.788 67 E CB 2.003 31.520 29.700 -0.305 0.000 1.277 67 E HN 0.628 nan 8.360 nan 0.000 0.455 68 T N -0.204 114.123 114.554 -0.378 0.000 2.982 68 T HA 0.721 5.070 4.350 -0.001 0.000 0.321 68 T C -0.527 173.991 174.700 -0.304 0.000 1.229 68 T CA 0.395 62.273 62.100 -0.370 0.000 1.044 68 T CB 1.583 70.255 68.868 -0.327 0.000 1.184 68 T HN 1.046 nan 8.240 nan 0.000 0.477 69 G N 2.093 110.666 108.800 -0.380 0.000 2.566 69 G HA2 0.398 4.357 3.960 -0.001 0.000 0.138 69 G HA3 0.398 4.357 3.960 -0.001 0.000 0.138 69 G C -2.308 172.109 174.900 -0.805 0.000 1.133 69 G CA -0.467 44.278 45.100 -0.591 0.000 1.037 69 G HN 0.713 nan 8.290 nan 0.000 0.491 70 Y N -1.021 119.322 120.300 0.072 0.000 2.504 70 Y HA 0.696 5.245 4.550 -0.002 0.000 0.344 70 Y C -0.700 175.255 175.900 0.092 0.000 1.023 70 Y CA -0.750 57.403 58.100 0.088 0.000 1.020 70 Y CB 2.328 40.724 38.460 -0.105 0.000 1.282 70 Y HN 0.496 nan 8.280 nan 0.000 0.454 71 L N 4.245 125.650 121.223 0.304 0.000 2.283 71 L HA 0.548 4.887 4.340 -0.001 0.000 0.281 71 L C -0.495 176.511 176.870 0.227 0.000 1.033 71 L CA -0.689 54.259 54.840 0.180 0.000 0.848 71 L CB 0.241 42.356 42.059 0.094 0.000 1.226 71 L HN 0.573 nan 8.230 nan 0.000 0.429 72 R N 3.106 123.716 120.500 0.184 0.000 2.357 72 R HA 0.549 4.888 4.340 -0.001 0.000 0.296 72 R C -0.881 175.503 176.300 0.141 0.000 1.052 72 R CA -0.612 55.600 56.100 0.186 0.000 0.988 72 R CB 1.408 31.778 30.300 0.117 0.000 1.025 72 R HN 0.382 nan 8.270 nan 0.000 0.469 73 V N 4.270 124.269 119.914 0.141 0.000 2.333 73 V HA 0.046 4.165 4.120 -0.001 0.000 0.274 73 V C 1.007 177.162 176.094 0.103 0.000 1.028 73 V CA -0.595 61.782 62.300 0.128 0.000 0.851 73 V CB 0.874 32.772 31.823 0.124 0.000 1.000 73 V HN 1.020 nan 8.190 nan 0.000 0.456 74 C N 4.223 123.575 119.300 0.087 0.000 2.581 74 C HA 0.046 4.505 4.460 -0.001 0.000 0.287 74 C C 1.268 176.289 174.990 0.052 0.000 1.241 74 C CA 0.341 59.395 59.018 0.060 0.000 1.747 74 C CB -0.781 26.984 27.740 0.042 0.000 2.090 74 C HN 0.767 nan 8.230 nan 0.000 0.460 75 R N 0.338 120.863 120.500 0.042 0.000 2.807 75 R HA 0.401 4.740 4.340 -0.001 0.000 0.276 75 R C -2.975 173.346 176.300 0.036 0.000 0.979 75 R CA -1.752 54.365 56.100 0.030 0.000 0.928 75 R CB 0.638 30.943 30.300 0.008 0.000 1.191 75 R HN 0.091 nan 8.270 nan 0.000 0.471 76 P HA -0.083 nan 4.420 nan 0.000 0.261 76 P C 0.535 177.780 177.300 -0.091 0.000 1.173 76 P CA 1.378 64.514 63.100 0.059 0.000 0.760 76 P CB 0.444 32.173 31.700 0.048 0.000 0.783 77 G N 1.341 109.952 108.800 -0.315 0.000 2.213 77 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.226 77 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.226 77 G C 0.033 174.597 174.900 -0.561 0.000 0.992 77 G CA -0.069 44.526 45.100 -0.842 0.000 0.632 77 G HN 0.815 nan 8.290 nan 0.000 0.511 78 C N 1.459 120.659 119.300 -0.166 0.000 2.455 78 C HA 0.880 5.339 4.460 -0.001 0.000 0.320 78 C C 0.290 175.353 174.990 0.122 0.000 1.226 78 C CA 0.025 59.029 59.018 -0.022 0.000 1.569 78 C CB 0.913 28.643 27.740 -0.017 0.000 2.200 78 C HN 1.276 nan 8.230 nan 0.000 0.491 79 V N 3.115 123.108 119.914 0.131 0.000 2.876 79 V HA 0.720 4.839 4.120 -0.001 0.000 0.312 79 V C -0.894 175.251 176.094 0.086 0.000 1.085 79 V CA -0.541 61.841 62.300 0.136 0.000 0.945 79 V CB 1.779 33.691 31.823 0.149 0.000 1.017 79 V HN 0.887 nan 8.190 nan 0.000 0.428 80 E N 2.645 122.893 120.200 0.079 0.000 2.220 80 E HA 0.534 4.884 4.350 -0.001 0.000 0.256 80 E C -1.426 175.214 176.600 0.068 0.000 0.881 80 E CA -0.632 55.807 56.400 0.065 0.000 0.766 80 E CB 2.333 32.067 29.700 0.055 0.000 1.187 80 E HN 0.704 nan 8.360 nan 0.000 0.419 81 L N 4.266 125.523 121.223 0.057 0.000 2.264 81 L HA 0.382 4.721 4.340 -0.001 0.000 0.289 81 L C -1.306 175.603 176.870 0.064 0.000 1.044 81 L CA -0.558 54.311 54.840 0.048 0.000 0.807 81 L CB 1.202 43.272 42.059 0.018 0.000 1.192 81 L HN 0.274 nan 8.230 nan 0.000 0.425 82 V N 6.990 126.954 119.914 0.083 0.000 2.407 82 V HA 0.532 4.651 4.120 -0.001 0.000 0.291 82 V C -0.176 175.956 176.094 0.063 0.000 1.018 82 V CA -0.487 61.866 62.300 0.088 0.000 0.842 82 V CB 1.344 33.238 31.823 0.120 0.000 0.996 82 V HN 0.639 nan 8.190 nan 0.000 0.426 83 L N 3.745 124.992 121.223 0.040 0.000 2.422 83 L HA 0.921 5.260 4.340 -0.001 0.000 0.264 83 L C -0.058 176.770 176.870 -0.070 0.000 0.984 83 L CA -0.738 54.075 54.840 -0.045 0.000 0.819 83 L CB 2.318 44.337 42.059 -0.067 0.000 1.330 83 L HN 0.687 nan 8.230 nan 0.000 0.410 84 A N 0.867 123.583 122.820 -0.174 0.000 2.324 84 A HA 0.801 5.120 4.320 -0.001 0.000 0.330 84 A C -1.343 176.052 177.584 -0.314 0.000 1.165 84 A CA -0.357 51.600 52.037 -0.133 0.000 0.813 84 A CB 0.651 19.596 19.000 -0.091 0.000 1.197 84 A HN 0.805 nan 8.150 nan 0.000 0.484 85 H N 1.839 120.905 119.070 -0.006 0.000 2.637 85 H HA 0.442 4.997 4.556 -0.002 0.000 0.363 85 H C -1.889 173.422 175.328 -0.028 0.000 1.131 85 H CA -1.489 54.556 56.048 -0.006 0.000 1.183 85 H CB 1.903 31.739 29.762 0.123 0.000 1.637 85 H HN 0.444 nan 8.280 nan 0.000 0.531 86 P HA -0.098 nan 4.420 nan 0.000 0.237 86 P C 0.727 178.052 177.300 0.041 0.000 1.178 86 P CA 0.703 63.804 63.100 0.002 0.000 0.766 86 P CB 0.274 31.941 31.700 -0.055 0.000 0.876 87 S N -1.313 114.447 115.700 0.099 0.000 2.607 87 S HA 0.262 4.731 4.470 -0.001 0.000 0.224 87 S C 1.513 176.140 174.600 0.045 0.000 0.969 87 S CA 0.405 58.646 58.200 0.069 0.000 0.927 87 S CB -1.247 62.001 63.200 0.081 0.000 0.772 87 S HN 0.303 nan 8.310 nan 0.000 0.533 88 G N 0.650 109.484 108.800 0.056 0.000 2.142 88 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.225 88 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.225 88 G C -0.237 174.689 174.900 0.044 0.000 1.015 88 G CA 0.009 45.132 45.100 0.038 0.000 0.716 88 G HN 0.574 nan 8.290 nan 0.000 0.508 89 I N 1.061 121.682 120.570 0.084 0.000 2.545 89 I HA 0.581 4.750 4.170 -0.001 0.000 0.292 89 I C 0.486 176.707 176.117 0.174 0.000 1.040 89 I CA -0.579 60.769 61.300 0.079 0.000 1.068 89 I CB 2.420 40.416 38.000 -0.008 0.000 1.251 89 I HN 0.251 nan 8.210 nan 0.000 0.424 90 T N 1.244 115.874 114.554 0.126 0.000 2.918 90 T HA 0.647 4.996 4.350 -0.001 0.000 0.286 90 T C -0.753 174.031 174.700 0.140 0.000 1.026 90 T CA -0.758 61.430 62.100 0.147 0.000 1.031 90 T CB 2.453 71.368 68.868 0.079 0.000 1.046 90 T HN 0.694 nan 8.240 nan 0.000 0.479 91 E N 1.342 121.635 120.200 0.156 0.000 2.290 91 E HA 0.537 4.887 4.350 -0.001 0.000 0.274 91 E C -1.621 175.038 176.600 0.098 0.000 0.889 91 E CA -0.879 55.602 56.400 0.135 0.000 0.760 91 E CB 1.674 31.517 29.700 0.239 0.000 1.206 91 E HN 0.725 nan 8.360 nan 0.000 0.419 92 I N 3.761 124.374 120.570 0.072 0.000 2.410 92 I HA 0.317 4.486 4.170 -0.001 0.000 0.286 92 I C -0.337 175.814 176.117 0.057 0.000 1.009 92 I CA -0.610 60.726 61.300 0.061 0.000 1.111 92 I CB 1.717 39.745 38.000 0.047 0.000 1.262 92 I HN 0.421 nan 8.210 nan 0.000 0.443 93 E N 5.471 125.707 120.200 0.061 0.000 2.195 93 E HA 0.643 4.993 4.350 -0.001 0.000 0.271 93 E C -1.208 175.424 176.600 0.054 0.000 0.923 93 E CA -0.802 55.632 56.400 0.057 0.000 0.790 93 E CB 3.365 33.105 29.700 0.068 0.000 1.155 93 E HN 0.224 nan 8.360 nan 0.000 0.402 94 V N 1.176 121.120 119.914 0.049 0.000 2.680 94 V HA 0.820 4.939 4.120 -0.001 0.000 0.309 94 V C 0.398 176.521 176.094 0.049 0.000 1.052 94 V CA -0.307 62.021 62.300 0.047 0.000 0.908 94 V CB 1.737 33.582 31.823 0.036 0.000 1.001 94 V HN 0.937 nan 8.190 nan 0.000 0.431 95 G N 2.344 111.177 108.800 0.054 0.000 2.393 95 G HA2 0.661 4.621 3.960 -0.001 0.000 0.264 95 G HA3 0.661 4.621 3.960 -0.001 0.000 0.264 95 G C -0.664 174.266 174.900 0.051 0.000 1.221 95 G CA 0.330 45.461 45.100 0.051 0.000 0.912 95 G HN 1.022 nan 8.290 nan 0.000 0.483 96 T N -2.226 112.360 114.554 0.054 0.000 2.841 96 T HA 0.802 5.152 4.350 -0.001 0.000 0.296 96 T C -1.009 173.739 174.700 0.079 0.000 1.166 96 T CA -0.441 61.652 62.100 -0.012 0.000 1.007 96 T CB 1.996 70.821 68.868 -0.071 0.000 1.253 96 T HN 1.833 nan 8.240 nan 0.000 0.511 97 Y N -1.847 118.448 120.300 -0.007 0.000 2.644 97 Y HA 0.875 5.426 4.550 0.001 0.000 0.338 97 Y C -0.653 175.241 175.900 -0.011 0.000 1.119 97 Y CA -1.236 56.857 58.100 -0.012 0.000 1.060 97 Y CB 1.507 39.948 38.460 -0.032 0.000 1.294 97 Y HN 0.863 nan 8.280 nan 0.000 0.472 98 S N 0.524 116.337 115.700 0.188 0.000 2.549 98 S HA 0.766 5.235 4.470 -0.001 0.000 0.280 98 S C -2.001 172.689 174.600 0.150 0.000 1.109 98 S CA -0.614 57.647 58.200 0.102 0.000 0.905 98 S CB 1.576 64.800 63.200 0.040 0.000 1.081 98 S HN 0.675 nan 8.310 nan 0.000 0.477 99 V N 3.599 123.584 119.914 0.118 0.000 2.417 99 V HA 0.558 4.678 4.120 -0.001 0.000 0.291 99 V C -0.362 175.762 176.094 0.050 0.000 1.024 99 V CA -0.414 61.936 62.300 0.083 0.000 0.861 99 V CB 1.701 33.575 31.823 0.084 0.000 0.985 99 V HN 0.962 nan 8.190 nan 0.000 0.436 100 T N 4.283 118.861 114.554 0.040 0.000 3.064 100 T HA 0.584 4.933 4.350 -0.001 0.000 0.367 100 T C 0.748 175.464 174.700 0.027 0.000 1.202 100 T CA 0.280 62.398 62.100 0.030 0.000 1.133 100 T CB 0.832 69.716 68.868 0.027 0.000 1.074 100 T HN 1.291 nan 8.240 nan 0.000 0.519 101 G N 3.567 112.382 108.800 0.025 0.000 2.622 101 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.307 101 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.307 101 G C 0.471 175.387 174.900 0.027 0.000 1.226 101 G CA 0.450 45.565 45.100 0.024 0.000 0.997 101 G HN 0.598 nan 8.290 nan 0.000 0.551 102 D N 0.725 121.143 120.400 0.029 0.000 2.336 102 D HA 0.263 4.903 4.640 -0.001 0.000 0.229 102 D C 0.685 177.008 176.300 0.039 0.000 1.061 102 D CA 0.506 54.527 54.000 0.036 0.000 0.875 102 D CB 0.321 41.146 40.800 0.041 0.000 0.904 102 D HN 0.245 nan 8.370 nan 0.000 0.525 103 V N 1.804 121.738 119.914 0.034 0.000 2.398 103 V HA 0.339 4.458 4.120 -0.001 0.000 0.286 103 V C 0.324 176.435 176.094 0.029 0.000 1.026 103 V CA -0.634 61.685 62.300 0.032 0.000 0.868 103 V CB 2.059 33.901 31.823 0.033 0.000 0.982 103 V HN -0.102 nan 8.190 nan 0.000 0.443 104 I N 4.379 124.958 120.570 0.015 0.000 2.404 104 I HA 0.466 4.635 4.170 -0.001 0.000 0.293 104 I C -0.085 176.048 176.117 0.026 0.000 0.992 104 I CA -0.368 60.939 61.300 0.012 0.000 1.149 104 I CB 1.818 39.781 38.000 -0.062 0.000 1.315 104 I HN 0.605 nan 8.210 nan 0.000 0.446 105 E N 6.806 127.045 120.200 0.065 0.000 2.165 105 E HA 0.578 4.928 4.350 -0.001 0.000 0.266 105 E C -1.431 175.241 176.600 0.120 0.000 0.889 105 E CA -0.700 55.747 56.400 0.079 0.000 0.756 105 E CB 2.316 32.056 29.700 0.067 0.000 1.131 105 E HN 0.332 nan 8.360 nan 0.000 0.411 106 L N 2.965 124.266 121.223 0.130 0.000 2.341 106 L HA 0.392 4.731 4.340 -0.001 0.000 0.278 106 L C -0.317 176.652 176.870 0.166 0.000 1.005 106 L CA -0.584 54.351 54.840 0.159 0.000 0.818 106 L CB 1.483 43.600 42.059 0.097 0.000 1.259 106 L HN 0.349 nan 8.230 nan 0.000 0.418 107 E N 4.606 124.886 120.200 0.134 0.000 2.218 107 E HA 0.680 5.030 4.350 -0.001 0.000 0.263 107 E C -1.291 175.366 176.600 0.095 0.000 0.879 107 E CA -0.466 55.995 56.400 0.101 0.000 0.762 107 E CB 2.629 32.368 29.700 0.065 0.000 1.166 107 E HN 0.319 nan 8.360 nan 0.000 0.415 108 L N 0.968 122.249 121.223 0.097 0.000 2.350 108 L HA 0.676 5.015 4.340 -0.001 0.000 0.260 108 L C -0.195 176.712 176.870 0.063 0.000 1.015 108 L CA -0.689 54.201 54.840 0.084 0.000 0.821 108 L CB 2.151 44.273 42.059 0.105 0.000 1.370 108 L HN 0.378 nan 8.230 nan 0.000 0.416 109 S N -1.846 113.886 115.700 0.053 0.000 2.537 109 S HA 0.323 4.793 4.470 -0.001 0.000 0.271 109 S C 0.537 175.161 174.600 0.040 0.000 1.148 109 S CA 0.101 58.327 58.200 0.043 0.000 0.868 109 S CB 1.425 64.646 63.200 0.034 0.000 1.115 109 S HN 0.829 nan 8.310 nan 0.000 0.461 110 T N 1.566 116.141 114.554 0.036 0.000 3.007 110 T HA -0.013 4.336 4.350 -0.001 0.000 0.270 110 T C 1.343 176.059 174.700 0.025 0.000 1.107 110 T CA 0.731 62.850 62.100 0.032 0.000 1.118 110 T CB -0.336 68.548 68.868 0.027 0.000 0.889 110 T HN 0.646 nan 8.240 nan 0.000 0.506 111 R N 1.241 121.756 120.500 0.024 0.000 2.276 111 R HA 0.352 4.692 4.340 -0.001 0.000 0.203 111 R C 1.347 177.658 176.300 0.019 0.000 1.017 111 R CA 0.593 56.705 56.100 0.020 0.000 1.010 111 R CB -0.001 30.310 30.300 0.019 0.000 0.900 111 R HN 0.433 nan 8.270 nan 0.000 0.469 112 A N 1.949 124.782 122.820 0.022 0.000 3.293 112 A HA 0.155 4.474 4.320 -0.001 0.000 0.282 112 A C -0.448 177.148 177.584 0.020 0.000 1.394 112 A CA -0.316 51.733 52.037 0.020 0.000 1.118 112 A CB -0.103 18.911 19.000 0.022 0.000 1.133 112 A HN 0.253 nan 8.150 nan 0.000 0.627 113 D N -1.034 119.376 120.400 0.017 0.000 2.981 113 D HA -0.138 4.502 4.640 -0.001 0.000 0.223 113 D C 0.699 177.012 176.300 0.020 0.000 1.151 113 D CA 1.543 55.553 54.000 0.017 0.000 0.827 113 D CB -1.160 39.648 40.800 0.014 0.000 1.101 113 D HN 0.738 nan 8.370 nan 0.000 0.426 114 G N -1.122 107.692 108.800 0.024 0.000 2.606 114 G HA2 0.659 4.618 3.960 -0.001 0.000 0.262 114 G HA3 0.659 4.618 3.960 -0.001 0.000 0.262 114 G C -0.546 174.369 174.900 0.025 0.000 1.394 114 G CA 0.350 45.467 45.100 0.028 0.000 1.044 114 G HN 0.633 nan 8.290 nan 0.000 0.553 115 S N -1.753 113.965 115.700 0.029 0.000 2.550 115 S HA 0.648 5.117 4.470 -0.001 0.000 0.270 115 S C -1.481 173.138 174.600 0.031 0.000 1.145 115 S CA -0.751 57.465 58.200 0.026 0.000 0.852 115 S CB 1.289 64.505 63.200 0.027 0.000 1.119 115 S HN 0.490 nan 8.310 nan 0.000 0.465 116 I N 2.494 123.078 120.570 0.023 0.000 2.533 116 I HA 0.572 4.741 4.170 -0.001 0.000 0.290 116 I C 0.444 176.573 176.117 0.020 0.000 1.056 116 I CA -0.789 60.525 61.300 0.022 0.000 1.057 116 I CB 2.208 40.211 38.000 0.005 0.000 1.240 116 I HN 0.789 nan 8.210 nan 0.000 0.423 117 G N 6.532 115.349 108.800 0.028 0.000 2.416 117 G HA2 0.770 4.730 3.960 -0.001 0.000 0.329 117 G HA3 0.770 4.730 3.960 -0.001 0.000 0.329 117 G C -1.119 173.792 174.900 0.018 0.000 1.173 117 G CA -0.498 44.616 45.100 0.022 0.000 0.929 117 G HN 0.425 nan 8.290 nan 0.000 0.475 118 L N 1.892 123.121 121.223 0.010 0.000 2.349 118 L HA 0.581 4.920 4.340 -0.001 0.000 0.278 118 L C 0.813 177.687 176.870 0.006 0.000 0.996 118 L CA -0.949 53.893 54.840 0.004 0.000 0.825 118 L CB 1.810 43.866 42.059 -0.005 0.000 1.243 118 L HN 0.664 nan 8.230 nan 0.000 0.412 119 A N 4.530 127.356 122.820 0.008 0.000 2.429 119 A HA 0.336 4.656 4.320 -0.001 0.000 0.242 119 A C -1.494 176.091 177.584 0.002 0.000 1.088 119 A CA -0.782 51.259 52.037 0.007 0.000 0.784 119 A CB -0.187 18.819 19.000 0.009 0.000 1.038 119 A HN 0.662 nan 8.150 nan 0.000 0.501 120 P HA -0.144 nan 4.420 nan 0.000 0.217 120 P C 1.209 178.508 177.300 -0.002 0.000 1.148 120 P CA 2.218 65.318 63.100 -0.000 0.000 0.828 120 P CB 0.018 31.718 31.700 0.000 0.000 0.783 121 T N -4.889 109.663 114.554 -0.002 0.000 3.105 121 T HA 0.518 4.867 4.350 -0.001 0.000 0.253 121 T C 0.724 175.421 174.700 -0.006 0.000 1.047 121 T CA -0.346 61.752 62.100 -0.004 0.000 0.944 121 T CB -0.389 68.477 68.868 -0.003 0.000 1.016 121 T HN 0.011 nan 8.240 nan 0.000 0.544 122 A N 1.655 124.471 122.820 -0.006 0.000 2.351 122 A HA 0.522 4.842 4.320 -0.001 0.000 0.257 122 A C 0.304 177.876 177.584 -0.020 0.000 1.087 122 A CA -0.688 51.342 52.037 -0.012 0.000 0.798 122 A CB 0.364 19.358 19.000 -0.009 0.000 1.033 122 A HN 0.506 nan 8.150 nan 0.000 0.488 123 K N 0.682 121.063 120.400 -0.031 0.000 2.319 123 K HA 0.164 4.483 4.320 -0.001 0.000 0.265 123 K C -0.616 175.957 176.600 -0.046 0.000 1.000 123 K CA 0.126 56.389 56.287 -0.040 0.000 0.943 123 K CB 0.415 32.880 32.500 -0.059 0.000 0.950 123 K HN 0.637 nan 8.250 nan 0.000 0.485 124 E N 1.583 121.760 120.200 -0.038 0.000 1.814 124 E HA 0.065 4.414 4.350 -0.001 0.000 0.264 124 E C -0.947 175.623 176.600 -0.050 0.000 1.179 124 E CA -0.130 56.250 56.400 -0.034 0.000 0.972 124 E CB 0.324 30.014 29.700 -0.017 0.000 1.077 124 E HN 0.147 nan 8.360 nan 0.000 0.417 125 V N 2.617 122.489 119.914 -0.070 0.000 2.465 125 V HA 0.160 4.279 4.120 -0.001 0.000 0.279 125 V C 1.232 177.294 176.094 -0.053 0.000 1.045 125 V CA 0.113 62.358 62.300 -0.091 0.000 0.938 125 V CB 1.404 33.144 31.823 -0.138 0.000 0.986 125 V HN 0.794 nan 8.190 nan 0.000 0.467 126 T N 0.424 114.955 114.554 -0.039 0.000 2.975 126 T HA 0.622 4.972 4.350 -0.001 0.000 0.261 126 T C 0.265 174.958 174.700 -0.010 0.000 0.984 126 T CA 0.483 62.573 62.100 -0.017 0.000 0.911 126 T CB 0.619 69.484 68.868 -0.005 0.000 1.127 126 T HN 1.024 nan 8.240 nan 0.000 0.514 127 A N 0.737 123.548 122.820 -0.015 0.000 2.604 127 A HA 0.772 5.091 4.320 -0.001 0.000 0.295 127 A C -1.967 175.611 177.584 -0.010 0.000 1.067 127 A CA -0.878 51.157 52.037 -0.003 0.000 0.683 127 A CB 1.225 20.232 19.000 0.011 0.000 1.281 127 A HN 0.350 nan 8.150 nan 0.000 0.407 128 L N 1.449 122.673 121.223 0.003 0.000 2.436 128 L HA 0.547 4.886 4.340 -0.001 0.000 0.268 128 L C -1.580 175.306 176.870 0.026 0.000 0.974 128 L CA -0.735 54.110 54.840 0.008 0.000 0.826 128 L CB 2.551 44.612 42.059 0.003 0.000 1.291 128 L HN 0.637 nan 8.230 nan 0.000 0.406 129 D N 2.105 122.524 120.400 0.031 0.000 2.498 129 D HA 0.581 5.220 4.640 -0.001 0.000 0.247 129 D C -0.723 175.589 176.300 0.019 0.000 1.070 129 D CA -0.456 53.563 54.000 0.031 0.000 0.842 129 D CB 2.213 43.032 40.800 0.031 0.000 1.361 129 D HN 0.267 nan 8.370 nan 0.000 0.484 130 R N 0.856 121.365 120.500 0.016 0.000 2.561 130 R HA 0.658 4.997 4.340 -0.001 0.000 0.297 130 R C -0.993 175.285 176.300 -0.035 0.000 0.969 130 R CA -0.787 55.283 56.100 -0.050 0.000 0.879 130 R CB 1.949 32.241 30.300 -0.013 0.000 1.178 130 R HN 0.234 nan 8.270 nan 0.000 0.445 131 S N 2.531 118.159 115.700 -0.121 0.000 2.596 131 S HA 0.445 4.915 4.470 -0.001 0.000 0.318 131 S C -1.348 173.176 174.600 -0.125 0.000 1.097 131 S CA -0.627 57.547 58.200 -0.044 0.000 1.080 131 S CB 0.636 63.829 63.200 -0.012 0.000 0.991 131 S HN 0.365 nan 8.310 nan 0.000 0.471 132 Y N 1.502 121.824 120.300 0.037 0.000 2.468 132 Y HA 0.635 5.184 4.550 -0.002 0.000 0.342 132 Y C 0.427 176.321 175.900 -0.010 0.000 1.021 132 Y CA -0.914 57.200 58.100 0.024 0.000 1.079 132 Y CB 1.487 39.922 38.460 -0.041 0.000 1.226 132 Y HN 0.487 nan 8.280 nan 0.000 0.460 133 R N 3.011 123.600 120.500 0.148 0.000 2.502 133 R HA 0.620 4.959 4.340 -0.001 0.000 0.300 133 R C -2.204 174.104 176.300 0.013 0.000 0.984 133 R CA -0.738 55.399 56.100 0.061 0.000 0.882 133 R CB 0.865 31.187 30.300 0.037 0.000 1.180 133 R HN 0.697 nan 8.270 nan 0.000 0.444 134 I N 3.648 124.204 120.570 -0.025 0.000 2.355 134 I HA 0.222 4.391 4.170 -0.001 0.000 0.288 134 I C -0.682 175.449 176.117 0.023 0.000 0.999 134 I CA -0.295 60.973 61.300 -0.054 0.000 1.163 134 I CB 1.689 39.608 38.000 -0.135 0.000 1.316 134 I HN 0.448 nan 8.210 nan 0.000 0.454 135 D N 5.826 126.265 120.400 0.065 0.000 2.420 135 D HA 0.536 5.175 4.640 -0.001 0.000 0.255 135 D C 0.685 177.058 176.300 0.121 0.000 1.185 135 D CA 0.553 54.599 54.000 0.077 0.000 0.904 135 D CB 0.922 41.759 40.800 0.062 0.000 1.102 135 D HN 0.710 nan 8.370 nan 0.000 0.534 136 G N 4.658 113.530 108.800 0.121 0.000 2.574 136 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.301 136 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.301 136 G C 0.504 175.533 174.900 0.216 0.000 1.166 136 G CA 0.405 45.586 45.100 0.134 0.000 0.971 136 G HN 0.530 nan 8.290 nan 0.000 0.542 137 D N 2.102 122.626 120.400 0.207 0.000 2.358 137 D HA 0.289 4.929 4.640 -0.001 0.000 0.224 137 D C 0.681 177.247 176.300 0.442 0.000 1.123 137 D CA 0.637 54.782 54.000 0.242 0.000 0.833 137 D CB 0.604 41.469 40.800 0.108 0.000 0.946 137 D HN 0.574 nan 8.370 nan 0.000 0.505 138 E N 1.064 121.498 120.200 0.390 0.000 2.176 138 E HA 0.415 4.764 4.350 -0.001 0.000 0.267 138 E C -1.274 175.410 176.600 0.140 0.000 0.893 138 E CA -0.683 55.868 56.400 0.252 0.000 0.761 138 E CB 1.465 31.257 29.700 0.153 0.000 1.133 138 E HN -0.004 nan 8.360 nan 0.000 0.409 139 L N 4.250 125.474 121.223 0.003 0.000 2.313 139 L HA 0.583 4.922 4.340 -0.001 0.000 0.283 139 L C -1.132 175.696 176.870 -0.070 0.000 1.013 139 L CA -0.260 54.464 54.840 -0.193 0.000 0.816 139 L CB 1.319 42.989 42.059 -0.649 0.000 1.236 139 L HN 0.707 nan 8.230 nan 0.000 0.419 140 S N 3.233 118.924 115.700 -0.015 0.000 2.599 140 S HA 0.801 5.271 4.470 -0.001 0.000 0.294 140 S C -1.062 173.553 174.600 0.025 0.000 1.094 140 S CA -0.626 57.540 58.200 -0.058 0.000 0.931 140 S CB 1.918 65.063 63.200 -0.092 0.000 1.093 140 S HN 0.682 nan 8.310 nan 0.000 0.488 141 Y N -1.748 118.478 120.300 -0.124 0.000 2.609 141 Y HA 0.840 5.389 4.550 -0.002 0.000 0.336 141 Y C -1.179 174.595 175.900 -0.210 0.000 1.129 141 Y CA -1.068 56.866 58.100 -0.277 0.000 1.040 141 Y CB 1.010 39.093 38.460 -0.629 0.000 1.310 141 Y HN 0.648 nan 8.280 nan 0.000 0.460 142 S N 2.583 118.288 115.700 0.009 0.000 2.521 142 S HA 0.682 5.152 4.470 -0.001 0.000 0.295 142 S C -1.570 173.071 174.600 0.068 0.000 1.098 142 S CA -0.737 57.476 58.200 0.023 0.000 0.999 142 S CB 1.597 64.781 63.200 -0.026 0.000 1.034 142 S HN 0.841 nan 8.310 nan 0.000 0.483 143 L N 2.968 124.258 121.223 0.112 0.000 2.356 143 L HA 0.623 4.962 4.340 -0.001 0.000 0.277 143 L C -1.309 175.619 176.870 0.097 0.000 0.996 143 L CA -0.463 54.420 54.840 0.071 0.000 0.822 143 L CB 1.566 43.670 42.059 0.074 0.000 1.256 143 L HN 0.552 nan 8.230 nan 0.000 0.413 144 Q N 4.613 124.463 119.800 0.082 0.000 2.257 144 Q HA 0.675 5.014 4.340 -0.001 0.000 0.262 144 Q C -0.998 175.059 176.000 0.095 0.000 0.997 144 Q CA -0.122 55.749 55.803 0.113 0.000 0.873 144 Q CB 2.532 31.321 28.738 0.084 0.000 1.312 144 Q HN 0.696 nan 8.270 nan 0.000 0.450 145 M N 1.003 120.675 119.600 0.120 0.000 2.446 145 M HA 0.521 5.000 4.480 -0.001 0.000 0.294 145 M C -1.649 174.714 176.300 0.105 0.000 1.158 145 M CA -0.600 54.706 55.300 0.010 0.000 0.899 145 M CB 1.980 34.416 32.600 -0.273 0.000 1.687 145 M HN 0.583 nan 8.290 nan 0.000 0.455 146 R N 3.230 123.760 120.500 0.049 0.000 2.265 146 R HA 0.862 5.201 4.340 -0.001 0.000 0.328 146 R C -1.858 174.462 176.300 0.033 0.000 0.969 146 R CA -0.099 56.053 56.100 0.087 0.000 0.832 146 R CB 1.343 31.672 30.300 0.048 0.000 1.139 146 R HN 0.821 nan 8.270 nan 0.000 0.457 147 A N 2.452 125.330 122.820 0.097 0.000 2.608 147 A HA 0.376 4.695 4.320 -0.001 0.000 0.292 147 A C 0.037 177.687 177.584 0.111 0.000 1.066 147 A CA -0.163 51.884 52.037 0.017 0.000 0.676 147 A CB 1.109 20.008 19.000 -0.169 0.000 1.277 147 A HN 1.427 nan 8.150 nan 0.000 0.413 148 V N -1.614 118.329 119.914 0.047 0.000 5.359 148 V HA 0.040 4.159 4.120 -0.001 0.000 0.278 148 V C 1.421 177.554 176.094 0.065 0.000 0.622 148 V CA 1.841 64.174 62.300 0.056 0.000 0.649 148 V CB -2.407 29.452 31.823 0.060 0.000 0.408 148 V HN 3.061 nan 8.190 nan 0.000 0.918 149 G N -1.705 107.123 108.800 0.046 0.000 2.179 149 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 149 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 149 G C -0.002 174.909 174.900 0.017 0.000 0.977 149 G CA 0.514 45.629 45.100 0.025 0.000 0.641 149 G HN 1.360 nan 8.290 nan 0.000 0.533 150 Q N 0.584 120.409 119.800 0.041 0.000 2.266 150 Q HA 0.542 4.881 4.340 -0.001 0.000 0.261 150 Q C -2.288 173.723 176.000 0.017 0.000 0.985 150 Q CA -2.014 53.777 55.803 -0.020 0.000 0.873 150 Q CB 2.159 30.805 28.738 -0.154 0.000 1.306 150 Q HN 0.329 nan 8.270 nan 0.000 0.447 151 P HA 0.068 nan 4.420 nan 0.000 0.274 151 P C -0.161 177.164 177.300 0.042 0.000 1.246 151 P CA -0.714 62.392 63.100 0.010 0.000 0.795 151 P CB 0.646 32.341 31.700 -0.010 0.000 1.006 152 L N 1.785 123.039 121.223 0.052 0.000 2.628 152 L HA 0.013 4.352 4.340 -0.001 0.000 0.274 152 L C 0.452 177.366 176.870 0.072 0.000 1.209 152 L CA 1.396 56.281 54.840 0.074 0.000 0.930 152 L CB -0.852 41.237 42.059 0.049 0.000 1.183 152 L HN 0.529 nan 8.230 nan 0.000 0.492 153 Q N 2.280 122.155 119.800 0.124 0.000 2.687 153 Q HA 0.376 4.715 4.340 -0.001 0.000 0.295 153 Q C -1.460 174.644 176.000 0.173 0.000 0.920 153 Q CA -1.138 54.726 55.803 0.102 0.000 0.766 153 Q CB 0.621 29.376 28.738 0.028 0.000 1.467 153 Q HN 0.421 nan 8.270 nan 0.000 0.415 154 D N 1.083 121.560 120.400 0.128 0.000 2.488 154 D HA 0.053 4.693 4.640 -0.001 0.000 0.238 154 D C -0.032 176.433 176.300 0.276 0.000 1.138 154 D CA 0.686 54.773 54.000 0.146 0.000 0.873 154 D CB 0.551 41.396 40.800 0.075 0.000 1.183 154 D HN 0.645 nan 8.370 nan 0.000 0.458 155 H N 1.508 120.653 119.070 0.124 0.000 2.089 155 H HA 0.244 4.799 4.556 -0.002 0.000 0.206 155 H C -0.311 175.060 175.328 0.072 0.000 0.872 155 H CA -0.010 56.121 56.048 0.138 0.000 0.979 155 H CB 0.724 30.514 29.762 0.047 0.000 1.266 155 H HN 0.200 nan 8.280 nan 0.000 0.389 156 L N 1.320 122.475 121.223 -0.113 0.000 2.371 156 L HA 0.722 5.061 4.340 -0.001 0.000 0.262 156 L C -1.020 175.864 176.870 0.023 0.000 1.006 156 L CA -0.794 53.989 54.840 -0.094 0.000 0.818 156 L CB 2.414 44.452 42.059 -0.036 0.000 1.354 156 L HN 0.284 nan 8.230 nan 0.000 0.415 157 A N 1.523 124.295 122.820 -0.080 0.000 2.589 157 A HA 0.961 5.280 4.320 -0.001 0.000 0.296 157 A C -1.541 175.712 177.584 -0.552 0.000 1.062 157 A CA -0.031 51.792 52.037 -0.356 0.000 0.686 157 A CB 1.883 20.736 19.000 -0.244 0.000 1.282 157 A HN 0.924 nan 8.150 nan 0.000 0.404 158 A N 0.295 122.534 122.820 -0.967 0.000 2.609 158 A HA 0.831 5.150 4.320 -0.001 0.000 0.291 158 A C -1.579 175.701 177.584 -0.506 0.000 1.096 158 A CA -0.508 51.121 52.037 -0.680 0.000 0.684 158 A CB 1.365 20.068 19.000 -0.495 0.000 1.282 158 A HN 1.731 nan 8.150 nan 0.000 0.412 159 V N 1.274 121.022 119.914 -0.277 0.000 2.531 159 V HA 0.562 4.681 4.120 -0.001 0.000 0.301 159 V C -0.604 175.398 176.094 -0.152 0.000 1.034 159 V CA -0.243 61.937 62.300 -0.200 0.000 0.865 159 V CB 1.204 32.941 31.823 -0.143 0.000 0.995 159 V HN 0.750 nan 8.190 nan 0.000 0.424 160 L N 4.057 125.191 121.223 -0.148 0.000 2.323 160 L HA 0.738 5.077 4.340 -0.001 0.000 0.265 160 L C -0.955 175.821 176.870 -0.156 0.000 1.012 160 L CA -0.863 53.981 54.840 0.007 0.000 0.820 160 L CB 2.185 44.405 42.059 0.269 0.000 1.334 160 L HN 0.635 nan 8.230 nan 0.000 0.427 161 H N -0.511 118.784 119.070 0.375 0.000 2.690 161 H HA 0.414 4.969 4.556 -0.001 0.000 0.368 161 H C -0.772 174.654 175.328 0.163 0.000 1.150 161 H CA -0.816 55.420 56.048 0.314 0.000 1.174 161 H CB 1.918 31.766 29.762 0.143 0.000 1.684 161 H HN 0.377 nan 8.280 nan 0.000 0.538 162 R N 2.160 122.605 120.500 -0.092 0.000 2.522 162 R HA 0.021 4.360 4.340 -0.001 0.000 0.284 162 R C -0.624 175.501 176.300 -0.292 0.000 1.032 162 R CA -0.302 55.371 56.100 -0.713 0.000 1.049 162 R CB 0.383 30.218 30.300 -0.774 0.000 0.956 162 R HN 0.550 nan 8.270 nan 0.000 0.422 163 Q N 1.818 121.443 119.800 -0.291 0.000 2.235 163 Q HA 0.229 4.569 4.340 -0.001 0.000 0.250 163 Q C 0.543 176.459 176.000 -0.141 0.000 0.909 163 Q CA -0.125 55.596 55.803 -0.137 0.000 0.910 163 Q CB 1.287 29.979 28.738 -0.076 0.000 1.223 163 Q HN 0.701 nan 8.270 nan 0.000 0.432 164 R N 0.000 120.449 120.500 -0.086 0.000 2.786 164 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 164 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 164 R CB 0.000 30.273 30.300 -0.046 0.000 0.687 164 R HN 0.000 nan 8.270 nan 0.000 0.535