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 3dp0_1_F DATA FIRST_RESID 11 DATA SEQUENCE QFFIEHILQI LPHRYPMLLV DRITELQANQ KIVAYKNITF NEDVFNGHFP DATA SEQUENCE NKPIFPGVLI VEGMAQSGGF LAFTSLWGFD PEIAKTKIVY FMTIDKVKFR DATA SEQUENCE IPVTPGDRLE YHLEVLKHKG MIWQVGGTAQ VDGKVVAEAE LKAMIAER 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.678 176.000 -0.537 0.000 1.003 11 Q CA 0.000 55.585 55.803 -0.363 0.000 1.022 11 Q CB 0.000 28.498 28.738 -0.400 0.000 1.108 12 F N 1.482 121.239 119.950 -0.322 0.000 2.444 12 F HA 0.572 5.145 4.527 0.077 0.000 0.342 12 F C -0.251 175.409 175.800 -0.233 0.000 1.121 12 F CA -0.443 57.512 58.000 -0.074 0.000 0.997 12 F CB 0.803 39.763 39.000 -0.067 0.000 1.130 12 F HN 0.346 nan 8.300 nan 0.000 0.454 13 F N 2.401 122.584 119.950 0.388 0.000 2.410 13 F HA 0.322 4.891 4.527 0.071 0.000 0.324 13 F C 1.528 177.316 175.800 -0.021 0.000 1.093 13 F CA -0.708 57.324 58.000 0.053 0.000 1.028 13 F CB 0.312 39.279 39.000 -0.055 0.000 1.309 13 F HN 0.368 nan 8.300 nan 0.000 0.499 14 I N 1.321 121.963 120.570 0.120 0.000 2.143 14 I HA -0.349 3.869 4.170 0.081 0.000 0.245 14 I C 2.147 178.287 176.117 0.039 0.000 1.068 14 I CA 1.946 63.270 61.300 0.041 0.000 1.326 14 I CB -0.653 37.364 38.000 0.027 0.000 1.028 14 I HN 0.723 nan 8.210 nan 0.000 0.412 15 E N -1.083 119.102 120.200 -0.024 0.000 2.118 15 E HA -0.293 4.106 4.350 0.081 0.000 0.195 15 E C 2.007 178.646 176.600 0.065 0.000 0.992 15 E CA 2.142 58.512 56.400 -0.050 0.000 0.804 15 E CB -0.824 28.781 29.700 -0.159 0.000 0.741 15 E HN 0.709 nan 8.360 nan 0.000 0.458 16 H N 0.407 119.662 119.070 0.309 0.000 2.372 16 H HA 0.090 4.696 4.556 0.083 0.000 0.301 16 H C 2.135 177.744 175.328 0.468 0.000 1.065 16 H CA 1.010 57.378 56.048 0.534 0.000 1.364 16 H CB 0.006 30.128 29.762 0.599 0.000 1.406 16 H HN 0.047 nan 8.280 nan 0.000 0.521 17 I N 0.802 121.600 120.570 0.380 0.000 2.208 17 I HA -0.280 3.939 4.170 0.081 0.000 0.245 17 I C 1.848 178.049 176.117 0.140 0.000 1.097 17 I CA 1.212 62.642 61.300 0.217 0.000 1.363 17 I CB -0.202 37.809 38.000 0.018 0.000 1.051 17 I HN 0.264 nan 8.210 nan 0.000 0.413 18 L N -0.128 121.161 121.223 0.110 0.000 2.201 18 L HA -0.213 4.175 4.340 0.081 0.000 0.212 18 L C 2.410 179.291 176.870 0.019 0.000 1.105 18 L CA 1.193 56.064 54.840 0.052 0.000 0.775 18 L CB -0.463 41.624 42.059 0.046 0.000 0.913 18 L HN 0.328 nan 8.230 nan 0.000 0.440 19 Q N -0.699 119.141 119.800 0.067 0.000 2.435 19 Q HA -0.060 4.328 4.340 0.081 0.000 0.207 19 Q C 1.598 177.455 176.000 -0.240 0.000 0.956 19 Q CA 0.665 56.449 55.803 -0.033 0.000 0.917 19 Q CB 0.484 29.272 28.738 0.083 0.000 0.997 19 Q HN 0.491 nan 8.270 nan 0.000 0.497 20 I N -0.667 119.749 120.570 -0.256 0.000 3.443 20 I HA 0.071 4.290 4.170 0.081 0.000 0.277 20 I C 0.809 176.512 176.117 -0.690 0.000 1.169 20 I CA 0.398 61.368 61.300 -0.550 0.000 1.419 20 I CB -0.261 37.333 38.000 -0.677 0.000 1.331 20 I HN 0.056 nan 8.210 nan 0.000 0.458 21 L N 3.837 124.846 121.223 -0.357 0.000 2.371 21 L HA 0.158 4.546 4.340 0.081 0.000 0.272 21 L C -1.053 175.740 176.870 -0.129 0.000 1.124 21 L CA -1.026 53.668 54.840 -0.242 0.000 0.816 21 L CB 0.603 42.675 42.059 0.021 0.000 1.129 21 L HN -0.021 nan 8.230 nan 0.000 0.448 22 P HA -0.067 nan 4.420 nan 0.000 0.231 22 P C 0.067 177.281 177.300 -0.143 0.000 1.168 22 P CA 0.574 63.580 63.100 -0.158 0.000 0.779 22 P CB 0.095 31.671 31.700 -0.207 0.000 0.844 23 H N 0.642 119.671 119.070 -0.069 0.000 2.897 23 H HA 0.255 4.861 4.556 0.083 0.000 0.347 23 H C 1.116 176.428 175.328 -0.027 0.000 1.068 23 H CA 0.593 56.613 56.048 -0.047 0.000 1.426 23 H CB 0.272 30.006 29.762 -0.046 0.000 1.410 23 H HN -0.051 nan 8.280 nan 0.000 0.597 24 R N 0.971 121.530 120.500 0.100 0.000 2.922 24 R HA 0.211 4.599 4.340 0.081 0.000 0.256 24 R C -0.878 175.490 176.300 0.113 0.000 1.138 24 R CA -1.311 54.846 56.100 0.095 0.000 0.995 24 R CB 0.787 31.128 30.300 0.069 0.000 1.226 24 R HN 0.636 nan 8.270 nan 0.000 0.481 25 Y N 3.711 124.020 120.300 0.016 0.000 2.610 25 Y HA 0.082 4.671 4.550 0.066 0.000 0.332 25 Y C -1.128 174.775 175.900 0.004 0.000 1.201 25 Y CA -0.609 57.497 58.100 0.011 0.000 1.465 25 Y CB 0.572 39.036 38.460 0.006 0.000 1.283 25 Y HN 0.308 nan 8.280 nan 0.000 0.563 26 P HA 0.141 nan 4.420 nan 0.000 0.248 26 P C -0.326 176.748 177.300 -0.377 0.000 1.708 26 P CA 0.183 62.697 63.100 -0.978 0.000 1.062 26 P CB 0.361 31.341 31.700 -1.199 0.000 1.562 27 M N -0.179 119.324 119.600 -0.162 0.000 2.412 27 M HA 0.204 4.732 4.480 0.081 0.000 0.315 27 M C 0.059 176.362 176.300 0.005 0.000 1.092 27 M CA -0.551 54.716 55.300 -0.055 0.000 0.974 27 M CB 0.238 32.844 32.600 0.010 0.000 1.437 27 M HN 0.004 nan 8.290 nan 0.000 0.524 28 L N 2.029 123.255 121.223 0.005 0.000 2.270 28 L HA 0.357 4.746 4.340 0.081 0.000 0.286 28 L C -0.101 176.757 176.870 -0.020 0.000 1.059 28 L CA 0.355 55.195 54.840 0.001 0.000 0.839 28 L CB 0.055 42.145 42.059 0.051 0.000 1.221 28 L HN 0.215 nan 8.230 nan 0.000 0.431 29 L N 5.844 127.033 121.223 -0.056 0.000 2.984 29 L HA 0.379 4.768 4.340 0.081 0.000 0.246 29 L C -0.533 176.353 176.870 0.025 0.000 1.268 29 L CA -0.293 54.558 54.840 0.018 0.000 1.054 29 L CB 0.083 42.198 42.059 0.092 0.000 1.393 29 L HN 0.315 nan 8.230 nan 0.000 0.532 30 V N -1.001 118.886 119.914 -0.045 0.000 2.531 30 V HA 0.282 4.450 4.120 0.081 0.000 0.301 30 V C -0.109 175.914 176.094 -0.117 0.000 1.034 30 V CA -0.456 61.810 62.300 -0.056 0.000 0.865 30 V CB 2.319 34.050 31.823 -0.154 0.000 0.995 30 V HN 0.077 nan 8.190 nan 0.000 0.424 31 D N 2.511 122.789 120.400 -0.203 0.000 2.338 31 D HA 0.185 4.874 4.640 0.081 0.000 0.208 31 D C 0.793 176.886 176.300 -0.345 0.000 0.997 31 D CA 0.615 54.463 54.000 -0.254 0.000 0.880 31 D CB 0.848 41.476 40.800 -0.286 0.000 0.980 31 D HN 0.474 nan 8.370 nan 0.000 0.509 32 R N 0.039 120.223 120.500 -0.526 0.000 2.664 32 R HA 0.328 4.716 4.340 0.081 0.000 0.266 32 R C -1.889 174.178 176.300 -0.389 0.000 1.046 32 R CA -0.548 55.260 56.100 -0.487 0.000 0.885 32 R CB 1.562 31.506 30.300 -0.592 0.000 1.254 32 R HN -0.232 nan 8.270 nan 0.000 0.465 33 I N 3.472 123.862 120.570 -0.299 0.000 2.355 33 I HA 0.190 4.408 4.170 0.081 0.000 0.288 33 I C 1.351 177.416 176.117 -0.086 0.000 0.999 33 I CA -0.376 60.801 61.300 -0.205 0.000 1.163 33 I CB 1.392 39.209 38.000 -0.304 0.000 1.316 33 I HN 0.903 nan 8.210 nan 0.000 0.454 34 T N 1.647 116.183 114.554 -0.029 0.000 3.039 34 T HA 0.258 4.657 4.350 0.081 0.000 0.250 34 T C 0.545 175.249 174.700 0.007 0.000 1.052 34 T CA 0.231 62.323 62.100 -0.014 0.000 1.125 34 T CB 0.460 69.339 68.868 0.017 0.000 0.908 34 T HN 0.548 nan 8.240 nan 0.000 0.473 35 E N 0.247 120.461 120.200 0.023 0.000 2.292 35 E HA 0.646 5.044 4.350 0.081 0.000 0.272 35 E C -2.109 174.542 176.600 0.085 0.000 0.881 35 E CA -0.873 55.556 56.400 0.049 0.000 0.754 35 E CB 2.698 32.414 29.700 0.026 0.000 1.201 35 E HN 0.124 nan 8.360 nan 0.000 0.425 36 L N 2.174 123.475 121.223 0.131 0.000 2.476 36 L HA 0.305 4.694 4.340 0.081 0.000 0.269 36 L C -1.690 175.253 176.870 0.122 0.000 0.965 36 L CA -0.016 54.915 54.840 0.152 0.000 0.845 36 L CB 1.748 43.979 42.059 0.286 0.000 1.259 36 L HN 0.494 nan 8.230 nan 0.000 0.403 37 Q N 4.734 124.588 119.800 0.089 0.000 2.490 37 Q HA 0.646 5.034 4.340 0.081 0.000 0.255 37 Q C -0.226 175.812 176.000 0.064 0.000 0.997 37 Q CA -0.745 55.103 55.803 0.075 0.000 0.709 37 Q CB 1.902 30.679 28.738 0.066 0.000 1.255 37 Q HN 0.877 nan 8.270 nan 0.000 0.486 38 A N 2.647 125.502 122.820 0.059 0.000 2.608 38 A HA -0.154 4.215 4.320 0.081 0.000 0.239 38 A C 0.464 178.081 177.584 0.055 0.000 1.018 38 A CA 1.127 53.188 52.037 0.039 0.000 0.766 38 A CB -0.471 18.553 19.000 0.040 0.000 0.928 38 A HN 1.078 nan 8.150 nan 0.000 0.512 39 N N 0.598 119.337 118.700 0.064 0.000 2.713 39 N HA -0.274 4.515 4.740 0.081 0.000 0.251 39 N C 0.771 176.344 175.510 0.106 0.000 1.117 39 N CA 1.606 54.717 53.050 0.101 0.000 0.770 39 N CB -0.685 37.860 38.487 0.096 0.000 1.137 39 N HN 0.869 nan 8.380 nan 0.000 0.566 40 Q N -0.775 119.079 119.800 0.090 0.000 2.361 40 Q HA 0.220 4.609 4.340 0.081 0.000 0.182 40 Q C -0.058 175.992 176.000 0.084 0.000 0.650 40 Q CA 0.387 56.241 55.803 0.084 0.000 0.842 40 Q CB 0.727 29.506 28.738 0.070 0.000 1.211 40 Q HN 0.393 nan 8.270 nan 0.000 0.502 41 K N -0.413 120.030 120.400 0.073 0.000 2.615 41 K HA 0.630 4.998 4.320 0.081 0.000 0.291 41 K C -1.731 174.903 176.600 0.057 0.000 1.017 41 K CA -0.778 55.552 56.287 0.071 0.000 0.882 41 K CB 1.669 34.216 32.500 0.079 0.000 1.522 41 K HN 0.118 nan 8.250 nan 0.000 0.412 42 I N 1.148 121.746 120.570 0.047 0.000 2.722 42 I HA 0.436 4.654 4.170 0.081 0.000 0.292 42 I C -1.853 174.256 176.117 -0.014 0.000 1.267 42 I CA -1.002 60.312 61.300 0.024 0.000 1.036 42 I CB 2.299 40.309 38.000 0.017 0.000 1.281 42 I HN 0.504 nan 8.210 nan 0.000 0.423 43 V N 7.001 126.881 119.914 -0.056 0.000 2.487 43 V HA 0.945 5.114 4.120 0.081 0.000 0.298 43 V C 0.024 176.061 176.094 -0.095 0.000 1.028 43 V CA -0.102 62.091 62.300 -0.178 0.000 0.860 43 V CB 1.089 32.769 31.823 -0.238 0.000 0.991 43 V HN 0.891 nan 8.190 nan 0.000 0.427 44 A N 4.513 127.308 122.820 -0.041 0.000 2.533 44 A HA 1.074 5.443 4.320 0.081 0.000 0.293 44 A C -1.547 176.151 177.584 0.190 0.000 1.228 44 A CA -0.567 51.505 52.037 0.058 0.000 0.689 44 A CB 2.165 21.168 19.000 0.005 0.000 1.303 44 A HN 1.520 nan 8.150 nan 0.000 0.444 45 Y N -1.510 118.787 120.300 -0.005 0.000 2.713 45 Y HA 0.792 5.373 4.550 0.051 0.000 0.335 45 Y C -1.112 174.768 175.900 -0.034 0.000 1.222 45 Y CA -0.951 57.070 58.100 -0.132 0.000 1.061 45 Y CB 1.202 39.556 38.460 -0.176 0.000 1.314 45 Y HN 0.807 nan 8.280 nan 0.000 0.453 46 K N 2.249 122.642 120.400 -0.012 0.000 2.468 46 K HA 0.445 4.814 4.320 0.081 0.000 0.252 46 K C -1.646 174.967 176.600 0.022 0.000 0.932 46 K CA -0.774 55.490 56.287 -0.038 0.000 0.794 46 K CB 1.532 34.057 32.500 0.042 0.000 1.241 46 K HN 0.861 nan 8.250 nan 0.000 0.428 47 N N 3.208 121.935 118.700 0.046 0.000 2.530 47 N HA 0.278 5.067 4.740 0.081 0.000 0.277 47 N C -0.550 174.942 175.510 -0.030 0.000 1.168 47 N CA -0.157 52.928 53.050 0.058 0.000 0.979 47 N CB 0.666 39.214 38.487 0.101 0.000 1.141 47 N HN 0.442 nan 8.380 nan 0.000 0.459 48 I N 0.909 121.455 120.570 -0.040 0.000 2.362 48 I HA 0.275 4.494 4.170 0.081 0.000 0.289 48 I C 0.724 176.894 176.117 0.088 0.000 0.994 48 I CA -0.356 60.931 61.300 -0.022 0.000 1.158 48 I CB 0.805 38.754 38.000 -0.085 0.000 1.315 48 I HN 0.286 nan 8.210 nan 0.000 0.451 49 T N 4.232 118.894 114.554 0.180 0.000 2.906 49 T HA 0.376 4.774 4.350 0.081 0.000 0.295 49 T C 0.596 175.430 174.700 0.223 0.000 1.075 49 T CA -0.387 61.813 62.100 0.167 0.000 1.005 49 T CB 1.091 70.047 68.868 0.147 0.000 1.136 49 T HN 0.355 nan 8.240 nan 0.000 0.498 50 F N 3.228 123.170 119.950 -0.012 0.000 2.269 50 F HA 0.112 4.672 4.527 0.055 0.000 0.301 50 F C 1.910 177.803 175.800 0.154 0.000 1.082 50 F CA 1.416 59.372 58.000 -0.073 0.000 1.360 50 F CB -0.121 38.820 39.000 -0.098 0.000 1.041 50 F HN 0.703 nan 8.300 nan 0.000 0.512 51 N N 0.930 119.738 118.700 0.180 0.000 2.586 51 N HA -0.088 4.701 4.740 0.081 0.000 0.206 51 N C -0.676 174.902 175.510 0.114 0.000 1.377 51 N CA 0.025 53.150 53.050 0.124 0.000 0.871 51 N CB -0.214 38.362 38.487 0.149 0.000 1.107 51 N HN 0.480 nan 8.380 nan 0.000 0.462 52 E N -0.166 120.125 120.200 0.152 0.000 2.179 52 E HA 0.015 4.414 4.350 0.081 0.000 0.275 52 E C -0.121 176.495 176.600 0.027 0.000 0.945 52 E CA -0.608 55.870 56.400 0.131 0.000 0.792 52 E CB 1.648 31.443 29.700 0.159 0.000 1.125 52 E HN 0.087 nan 8.360 nan 0.000 0.397 53 D N 1.880 122.281 120.400 0.002 0.000 2.182 53 D HA -0.156 4.533 4.640 0.081 0.000 0.201 53 D C 1.627 177.853 176.300 -0.122 0.000 0.986 53 D CA 0.653 54.631 54.000 -0.037 0.000 0.847 53 D CB 0.164 40.967 40.800 0.005 0.000 0.942 53 D HN 0.284 nan 8.370 nan 0.000 0.467 54 V N -0.445 119.326 119.914 -0.239 0.000 2.568 54 V HA -0.214 3.954 4.120 0.081 0.000 0.253 54 V C 1.734 177.603 176.094 -0.374 0.000 1.072 54 V CA 1.441 63.519 62.300 -0.371 0.000 1.084 54 V CB -0.660 30.823 31.823 -0.567 0.000 0.676 54 V HN 0.219 nan 8.190 nan 0.000 0.469 55 F N 0.074 119.938 119.950 -0.142 0.000 2.661 55 F HA 0.015 4.574 4.527 0.053 0.000 0.298 55 F C 2.183 177.910 175.800 -0.121 0.000 1.137 55 F CA 0.736 58.650 58.000 -0.143 0.000 1.454 55 F CB -0.268 38.582 39.000 -0.251 0.000 1.103 55 F HN 0.244 nan 8.300 nan 0.000 0.577 56 N N 0.125 118.836 118.700 0.018 0.000 2.381 56 N HA -0.071 4.717 4.740 0.081 0.000 0.182 56 N C 1.899 177.435 175.510 0.043 0.000 1.025 56 N CA 1.307 54.375 53.050 0.029 0.000 0.888 56 N CB -0.220 38.270 38.487 0.005 0.000 0.965 56 N HN 0.326 nan 8.380 nan 0.000 0.438 57 G N -2.056 106.746 108.800 0.004 0.000 3.528 57 G HA2 -0.015 3.994 3.960 0.081 0.000 0.266 57 G HA3 -0.015 3.994 3.960 0.081 0.000 0.266 57 G C -0.104 174.748 174.900 -0.081 0.000 1.004 57 G CA -0.081 45.016 45.100 -0.005 0.000 0.853 57 G HN 0.265 nan 8.290 nan 0.000 0.501 58 H N -0.090 118.831 119.070 -0.249 0.000 2.514 58 H HA 0.454 5.059 4.556 0.081 0.000 0.226 58 H C -1.459 173.628 175.328 -0.402 0.000 1.421 58 H CA -0.516 55.115 56.048 -0.695 0.000 1.394 58 H CB -0.154 29.190 29.762 -0.696 0.000 1.701 58 H HN 0.052 nan 8.280 nan 0.000 0.515 59 F N 0.888 120.915 119.950 0.128 0.000 2.631 59 F HA 0.474 5.051 4.527 0.083 0.000 0.328 59 F C -2.047 173.806 175.800 0.088 0.000 1.067 59 F CA -2.688 55.322 58.000 0.016 0.000 0.969 59 F CB 0.715 39.664 39.000 -0.084 0.000 1.332 59 F HN 0.196 nan 8.300 nan 0.000 0.490 60 P HA 0.142 nan 4.420 nan 0.000 0.265 60 P C -0.367 177.039 177.300 0.177 0.000 1.193 60 P CA 0.719 63.931 63.100 0.187 0.000 0.765 60 P CB 0.271 32.052 31.700 0.135 0.000 0.823 61 N N 0.002 118.806 118.700 0.172 0.000 2.857 61 N HA -0.246 4.542 4.740 0.081 0.000 0.242 61 N C -0.113 175.475 175.510 0.131 0.000 0.983 61 N CA 1.764 54.892 53.050 0.129 0.000 0.934 61 N CB -1.175 37.361 38.487 0.082 0.000 1.115 61 N HN 0.446 nan 8.380 nan 0.000 0.593 62 K N -0.514 120.002 120.400 0.194 0.000 2.897 62 K HA 0.235 4.603 4.320 0.081 0.000 0.243 62 K C -3.035 173.745 176.600 0.299 0.000 1.189 62 K CA -1.319 55.089 56.287 0.202 0.000 1.032 62 K CB 1.294 33.894 32.500 0.166 0.000 1.302 62 K HN -0.143 nan 8.250 nan 0.000 0.568 63 P HA 0.183 nan 4.420 nan 0.000 0.276 63 P C -0.689 176.811 177.300 0.333 0.000 1.253 63 P CA -0.014 63.240 63.100 0.257 0.000 0.766 63 P CB 0.689 32.301 31.700 -0.147 0.000 0.845 64 I N 4.309 125.239 120.570 0.600 0.000 2.534 64 I HA 0.202 4.421 4.170 0.081 0.000 0.286 64 I C 0.013 176.459 176.117 0.548 0.000 1.094 64 I CA -1.070 60.559 61.300 0.548 0.000 1.055 64 I CB 1.652 39.936 38.000 0.474 0.000 1.225 64 I HN 0.173 nan 8.210 nan 0.000 0.435 65 F N 8.882 129.050 119.950 0.364 0.000 2.571 65 F HA 0.199 4.787 4.527 0.102 0.000 0.384 65 F C -1.858 173.820 175.800 -0.205 0.000 1.058 65 F CA -1.437 56.569 58.000 0.010 0.000 1.200 65 F CB 0.360 39.423 39.000 0.105 0.000 1.077 65 F HN 0.230 nan 8.300 nan 0.000 0.558 66 P HA 0.029 nan 4.420 nan 0.000 0.262 66 P C 0.663 177.651 177.300 -0.520 0.000 1.182 66 P CA 0.567 63.091 63.100 -0.959 0.000 0.761 66 P CB 0.710 31.745 31.700 -1.109 0.000 0.795 67 G N 2.795 111.330 108.800 -0.441 0.000 2.442 67 G HA2 -0.253 3.756 3.960 0.081 0.000 0.219 67 G HA3 -0.253 3.756 3.960 0.081 0.000 0.219 67 G C 1.319 176.152 174.900 -0.111 0.000 1.141 67 G CA 1.062 45.864 45.100 -0.498 0.000 0.763 67 G HN 0.500 nan 8.290 nan 0.000 0.554 68 V N -1.136 118.667 119.914 -0.184 0.000 2.626 68 V HA 0.062 4.230 4.120 0.081 0.000 0.252 68 V C 2.536 178.598 176.094 -0.053 0.000 1.067 68 V CA 1.273 63.537 62.300 -0.060 0.000 1.081 68 V CB -0.418 31.328 31.823 -0.128 0.000 0.686 68 V HN 0.329 nan 8.190 nan 0.000 0.468 69 L N -0.746 120.369 121.223 -0.181 0.000 2.341 69 L HA 0.123 4.511 4.340 0.081 0.000 0.214 69 L C 2.524 179.508 176.870 0.189 0.000 1.115 69 L CA 1.003 55.755 54.840 -0.146 0.000 0.820 69 L CB -0.259 41.432 42.059 -0.613 0.000 0.944 69 L HN 0.275 nan 8.230 nan 0.000 0.452 70 I N -0.751 119.995 120.570 0.293 0.000 2.202 70 I HA -0.232 3.987 4.170 0.081 0.000 0.242 70 I C 2.421 178.766 176.117 0.379 0.000 1.091 70 I CA 0.964 62.556 61.300 0.487 0.000 1.368 70 I CB -0.167 38.127 38.000 0.491 0.000 1.058 70 I HN 0.004 nan 8.210 nan 0.000 0.410 71 V N 0.747 120.843 119.914 0.303 0.000 2.343 71 V HA -0.274 3.894 4.120 0.081 0.000 0.247 71 V C 2.504 178.732 176.094 0.223 0.000 1.051 71 V CA 2.069 64.519 62.300 0.250 0.000 1.036 71 V CB -0.659 31.302 31.823 0.231 0.000 0.654 71 V HN 0.414 nan 8.190 nan 0.000 0.451 72 E N 1.245 121.560 120.200 0.192 0.000 2.085 72 E HA -0.152 4.247 4.350 0.081 0.000 0.194 72 E C 2.206 178.785 176.600 -0.034 0.000 0.994 72 E CA 1.685 58.186 56.400 0.168 0.000 0.801 72 E CB -0.854 28.909 29.700 0.104 0.000 0.743 72 E HN 0.477 nan 8.360 nan 0.000 0.453 73 G N -0.100 108.661 108.800 -0.066 0.000 2.432 73 G HA2 -0.234 3.775 3.960 0.081 0.000 0.219 73 G HA3 -0.234 3.775 3.960 0.081 0.000 0.219 73 G C 1.574 175.894 174.900 -0.967 0.000 1.135 73 G CA 0.973 45.803 45.100 -0.451 0.000 0.767 73 G HN 0.266 nan 8.290 nan 0.000 0.550 74 M N 0.518 119.833 119.600 -0.475 0.000 2.236 74 M HA 0.144 4.673 4.480 0.081 0.000 0.266 74 M C 3.023 179.196 176.300 -0.212 0.000 1.070 74 M CA 1.097 56.214 55.300 -0.305 0.000 1.137 74 M CB -0.048 32.572 32.600 0.033 0.000 1.378 74 M HN 0.278 nan 8.290 nan 0.000 0.426 75 A N 0.110 122.843 122.820 -0.146 0.000 1.902 75 A HA -0.200 4.168 4.320 0.081 0.000 0.217 75 A C 1.991 179.421 177.584 -0.258 0.000 1.181 75 A CA 1.530 53.429 52.037 -0.229 0.000 0.623 75 A CB -0.641 18.128 19.000 -0.385 0.000 0.818 75 A HN 0.519 nan 8.150 nan 0.000 0.443 76 Q N -0.520 119.103 119.800 -0.296 0.000 2.079 76 Q HA -0.103 4.285 4.340 0.081 0.000 0.200 76 Q C 2.465 178.331 176.000 -0.223 0.000 0.974 76 Q CA 1.658 57.273 55.803 -0.314 0.000 0.840 76 Q CB -0.156 28.313 28.738 -0.448 0.000 0.898 76 Q HN 0.636 nan 8.270 nan 0.000 0.430 77 S N 0.044 115.566 115.700 -0.296 0.000 2.368 77 S HA -0.133 4.385 4.470 0.081 0.000 0.225 77 S C 1.859 176.402 174.600 -0.095 0.000 1.030 77 S CA 1.157 59.235 58.200 -0.204 0.000 0.999 77 S CB -0.480 62.577 63.200 -0.238 0.000 0.844 77 S HN 0.637 nan 8.310 nan 0.000 0.459 78 G N 0.929 109.659 108.800 -0.116 0.000 2.422 78 G HA2 -0.001 4.007 3.960 0.081 0.000 0.218 78 G HA3 -0.001 4.007 3.960 0.081 0.000 0.218 78 G C 1.418 176.234 174.900 -0.140 0.000 1.140 78 G CA 0.835 45.877 45.100 -0.096 0.000 0.775 78 G HN 0.554 nan 8.290 nan 0.000 0.545 79 G N 0.500 109.238 108.800 -0.103 0.000 2.418 79 G HA2 -0.223 3.785 3.960 0.081 0.000 0.217 79 G HA3 -0.223 3.785 3.960 0.081 0.000 0.217 79 G C 1.602 176.562 174.900 0.100 0.000 1.158 79 G CA 0.823 45.906 45.100 -0.028 0.000 0.771 79 G HN 0.374 nan 8.290 nan 0.000 0.545 80 F N 0.481 120.382 119.950 -0.083 0.000 2.216 80 F HA 0.025 4.605 4.527 0.088 0.000 0.300 80 F C 2.239 177.922 175.800 -0.195 0.000 1.085 80 F CA 0.990 58.913 58.000 -0.128 0.000 1.326 80 F CB 0.037 38.909 39.000 -0.213 0.000 1.027 80 F HN 0.128 nan 8.300 nan 0.000 0.497 81 L N 0.500 121.691 121.223 -0.054 0.000 2.056 81 L HA 0.026 4.414 4.340 0.081 0.000 0.207 81 L C 2.424 178.940 176.870 -0.591 0.000 1.078 81 L CA 1.959 56.675 54.840 -0.207 0.000 0.749 81 L CB -1.393 40.580 42.059 -0.144 0.000 0.901 81 L HN 0.113 nan 8.230 nan 0.000 0.433 82 A N -0.702 121.592 122.820 -0.877 0.000 1.858 82 A HA -0.208 4.161 4.320 0.081 0.000 0.216 82 A C 2.141 179.054 177.584 -1.117 0.000 1.190 82 A CA 1.964 52.982 52.037 -1.698 0.000 0.617 82 A CB -1.179 16.804 19.000 -1.695 0.000 0.827 82 A HN 0.421 nan 8.150 nan 0.000 0.443 83 F N 1.029 120.529 119.950 -0.749 0.000 2.025 83 F HA -0.255 4.321 4.527 0.083 0.000 0.297 83 F C 3.130 178.619 175.800 -0.518 0.000 1.132 83 F CA 2.446 60.123 58.000 -0.540 0.000 1.191 83 F CB -1.027 37.718 39.000 -0.424 0.000 0.963 83 F HN 0.387 nan 8.300 nan 0.000 0.481 84 T N -3.222 111.117 114.554 -0.359 0.000 2.759 84 T HA -0.190 4.209 4.350 0.081 0.000 0.269 84 T C 2.010 176.580 174.700 -0.217 0.000 1.042 84 T CA 1.696 63.618 62.100 -0.296 0.000 1.140 84 T CB -0.863 67.769 68.868 -0.392 0.000 0.864 84 T HN 0.161 nan 8.240 nan 0.000 0.455 85 S N 0.945 116.456 115.700 -0.315 0.000 2.428 85 S HA 0.152 4.670 4.470 0.081 0.000 0.230 85 S C 1.738 176.211 174.600 -0.212 0.000 1.014 85 S CA 0.441 58.514 58.200 -0.211 0.000 0.957 85 S CB -0.347 62.724 63.200 -0.215 0.000 0.784 85 S HN 0.237 nan 8.310 nan 0.000 0.499 86 L N -0.315 120.641 121.223 -0.446 0.000 2.084 86 L HA 0.184 4.573 4.340 0.081 0.000 0.202 86 L C 1.114 177.585 176.870 -0.666 0.000 1.074 86 L CA 1.402 55.818 54.840 -0.707 0.000 0.757 86 L CB -0.335 40.857 42.059 -1.446 0.000 0.918 86 L HN 0.458 nan 8.230 nan 0.000 0.444 87 W N -0.841 120.439 121.300 -0.033 0.000 2.518 87 W HA 0.583 5.291 4.660 0.079 0.000 0.352 87 W C 0.947 177.458 176.519 -0.013 0.000 0.952 87 W CA 0.347 57.682 57.345 -0.016 0.000 1.624 87 W CB -1.077 28.370 29.460 -0.022 0.000 1.135 87 W HN 0.201 nan 8.180 nan 0.000 0.540 88 G N 1.915 110.779 108.800 0.106 0.000 2.698 88 G HA2 -0.328 3.680 3.960 0.081 0.000 0.233 88 G HA3 -0.328 3.680 3.960 0.081 0.000 0.233 88 G C -0.876 174.095 174.900 0.118 0.000 1.352 88 G CA -0.547 44.620 45.100 0.112 0.000 0.879 88 G HN 0.085 nan 8.290 nan 0.000 0.567 89 F N 2.482 122.454 119.950 0.038 0.000 2.566 89 F HA 0.464 5.038 4.527 0.078 0.000 0.349 89 F C 0.423 176.255 175.800 0.053 0.000 1.245 89 F CA -0.053 57.963 58.000 0.028 0.000 1.169 89 F CB 0.355 39.421 39.000 0.109 0.000 1.470 89 F HN 0.346 nan 8.300 nan 0.000 0.634 90 D N 7.128 127.450 120.400 -0.130 0.000 2.438 90 D HA 0.262 4.950 4.640 0.081 0.000 0.257 90 D C -2.025 174.154 176.300 -0.200 0.000 1.148 90 D CA -2.048 51.908 54.000 -0.073 0.000 0.902 90 D CB 1.661 42.474 40.800 0.022 0.000 1.062 90 D HN 0.196 nan 8.370 nan 0.000 0.518 91 P HA -0.120 nan 4.420 nan 0.000 0.218 91 P C 1.150 178.363 177.300 -0.144 0.000 1.148 91 P CA 0.727 63.689 63.100 -0.229 0.000 0.822 91 P CB 0.672 32.297 31.700 -0.125 0.000 0.784 92 E N -0.247 119.890 120.200 -0.104 0.000 2.038 92 E HA -0.170 4.228 4.350 0.081 0.000 0.195 92 E C 1.884 178.399 176.600 -0.143 0.000 1.000 92 E CA 1.306 57.647 56.400 -0.098 0.000 0.803 92 E CB -1.021 28.634 29.700 -0.075 0.000 0.750 92 E HN 0.209 nan 8.360 nan 0.000 0.448 93 I N -0.076 120.377 120.570 -0.195 0.000 2.202 93 I HA -0.226 3.992 4.170 0.081 0.000 0.242 93 I C 2.334 178.311 176.117 -0.233 0.000 1.091 93 I CA 0.921 62.027 61.300 -0.324 0.000 1.368 93 I CB -0.459 37.189 38.000 -0.587 0.000 1.058 93 I HN 0.086 nan 8.210 nan 0.000 0.410 94 A N 1.971 124.714 122.820 -0.128 0.000 1.948 94 A HA -0.277 4.092 4.320 0.081 0.000 0.220 94 A C 2.298 179.836 177.584 -0.076 0.000 1.177 94 A CA 2.251 54.260 52.037 -0.047 0.000 0.636 94 A CB -0.751 18.103 19.000 -0.243 0.000 0.815 94 A HN 0.582 nan 8.150 nan 0.000 0.449 95 K N 0.032 120.368 120.400 -0.108 0.000 2.574 95 K HA -0.081 4.288 4.320 0.081 0.000 0.193 95 K C 1.128 177.688 176.600 -0.066 0.000 1.035 95 K CA 1.688 57.922 56.287 -0.087 0.000 0.982 95 K CB -0.450 32.001 32.500 -0.081 0.000 0.795 95 K HN 0.529 nan 8.250 nan 0.000 0.491 96 T N -2.415 112.099 114.554 -0.067 0.000 2.990 96 T HA 0.198 4.597 4.350 0.081 0.000 0.250 96 T C 0.446 175.132 174.700 -0.023 0.000 1.041 96 T CA -0.552 61.514 62.100 -0.058 0.000 1.010 96 T CB 0.268 69.081 68.868 -0.092 0.000 1.003 96 T HN -0.041 nan 8.240 nan 0.000 0.499 97 K N 1.797 122.213 120.400 0.027 0.000 2.177 97 K HA 0.762 5.131 4.320 0.081 0.000 0.238 97 K C 0.148 176.807 176.600 0.097 0.000 1.015 97 K CA -0.910 55.434 56.287 0.094 0.000 0.922 97 K CB 1.690 34.316 32.500 0.210 0.000 1.127 97 K HN 0.523 nan 8.250 nan 0.000 0.469 98 I N -3.697 116.917 120.570 0.074 0.000 3.352 98 I HA 0.556 4.775 4.170 0.081 0.000 0.316 98 I C -1.033 175.066 176.117 -0.031 0.000 1.214 98 I CA -1.361 59.916 61.300 -0.039 0.000 0.934 98 I CB 2.151 40.033 38.000 -0.197 0.000 1.310 98 I HN 0.063 nan 8.210 nan 0.000 0.475 99 V N 1.815 121.635 119.914 -0.156 0.000 2.531 99 V HA 0.457 4.625 4.120 0.081 0.000 0.301 99 V C -1.344 174.638 176.094 -0.187 0.000 1.034 99 V CA -0.357 61.895 62.300 -0.079 0.000 0.865 99 V CB 1.543 33.413 31.823 0.078 0.000 0.995 99 V HN 0.567 nan 8.190 nan 0.000 0.424 100 Y N 3.170 123.487 120.300 0.027 0.000 2.360 100 Y HA 0.526 5.125 4.550 0.083 0.000 0.337 100 Y C -0.050 175.894 175.900 0.073 0.000 1.039 100 Y CA -0.479 57.661 58.100 0.066 0.000 1.109 100 Y CB 1.792 40.289 38.460 0.063 0.000 1.201 100 Y HN 0.572 nan 8.280 nan 0.000 0.458 101 F N 3.888 123.970 119.950 0.221 0.000 2.427 101 F HA 0.143 4.716 4.527 0.078 0.000 0.352 101 F C 0.878 176.755 175.800 0.130 0.000 1.100 101 F CA 0.247 58.333 58.000 0.143 0.000 1.191 101 F CB 0.780 39.844 39.000 0.107 0.000 1.128 101 F HN 0.622 nan 8.300 nan 0.000 0.533 102 M N 1.498 121.327 119.600 0.381 0.000 2.999 102 M HA 0.117 4.645 4.480 0.081 0.000 0.246 102 M C 0.051 176.480 176.300 0.214 0.000 1.478 102 M CA 0.482 55.920 55.300 0.231 0.000 1.243 102 M CB 0.650 33.337 32.600 0.146 0.000 1.213 102 M HN 0.604 nan 8.290 nan 0.000 0.564 103 T N -0.736 113.974 114.554 0.259 0.000 2.900 103 T HA 0.733 5.132 4.350 0.081 0.000 0.303 103 T C -0.870 173.971 174.700 0.234 0.000 1.142 103 T CA -0.789 61.421 62.100 0.182 0.000 1.007 103 T CB 2.240 71.176 68.868 0.115 0.000 1.156 103 T HN 0.100 nan 8.240 nan 0.000 0.490 104 I N 1.462 122.108 120.570 0.127 0.000 2.569 104 I HA 0.680 4.899 4.170 0.081 0.000 0.290 104 I C -1.278 174.877 176.117 0.063 0.000 1.088 104 I CA -0.572 60.797 61.300 0.114 0.000 1.047 104 I CB 2.251 40.251 38.000 -0.001 0.000 1.237 104 I HN 0.759 nan 8.210 nan 0.000 0.421 105 D N 4.044 124.481 120.400 0.062 0.000 2.609 105 D HA 0.342 5.030 4.640 0.081 0.000 0.239 105 D C -1.142 175.168 176.300 0.017 0.000 1.229 105 D CA -0.579 53.441 54.000 0.035 0.000 0.808 105 D CB 1.688 42.510 40.800 0.037 0.000 1.448 105 D HN 0.427 nan 8.370 nan 0.000 0.433 106 K N -0.022 120.379 120.400 0.002 0.000 3.278 106 K HA -0.122 4.246 4.320 0.081 0.000 0.270 106 K C -0.242 176.326 176.600 -0.053 0.000 0.955 106 K CA 0.754 57.031 56.287 -0.016 0.000 0.723 106 K CB -1.657 30.840 32.500 -0.005 0.000 1.382 106 K HN 0.317 nan 8.250 nan 0.000 0.461 107 V N -1.633 118.228 119.914 -0.088 0.000 2.532 107 V HA 0.666 4.834 4.120 0.081 0.000 0.295 107 V C -0.239 175.668 176.094 -0.311 0.000 1.041 107 V CA -0.577 61.590 62.300 -0.221 0.000 0.926 107 V CB 1.705 33.379 31.823 -0.249 0.000 0.992 107 V HN 0.309 nan 8.190 nan 0.000 0.457 108 K N 4.834 124.961 120.400 -0.454 0.000 2.525 108 K HA 0.596 4.964 4.320 0.081 0.000 0.254 108 K C -1.804 174.509 176.600 -0.480 0.000 0.934 108 K CA -0.271 55.810 56.287 -0.344 0.000 0.802 108 K CB 2.378 34.805 32.500 -0.120 0.000 1.295 108 K HN 0.648 nan 8.250 nan 0.000 0.433 109 F N 1.538 121.524 119.950 0.061 0.000 2.443 109 F HA 0.468 5.042 4.527 0.079 0.000 0.335 109 F C 1.358 177.196 175.800 0.063 0.000 1.104 109 F CA -0.660 57.383 58.000 0.071 0.000 1.013 109 F CB 1.630 40.679 39.000 0.083 0.000 1.136 109 F HN 0.408 nan 8.300 nan 0.000 0.470 110 R N 1.672 122.296 120.500 0.207 0.000 2.276 110 R HA 0.443 4.831 4.340 0.081 0.000 0.195 110 R C -0.421 175.958 176.300 0.132 0.000 0.908 110 R CA 0.218 56.399 56.100 0.135 0.000 1.083 110 R CB 0.734 31.083 30.300 0.081 0.000 1.182 110 R HN 0.467 nan 8.270 nan 0.000 0.608 111 I N 2.898 123.557 120.570 0.148 0.000 2.533 111 I HA 0.326 4.544 4.170 0.081 0.000 0.290 111 I C -2.423 173.786 176.117 0.154 0.000 1.056 111 I CA -2.620 58.756 61.300 0.125 0.000 1.057 111 I CB 2.457 40.512 38.000 0.092 0.000 1.240 111 I HN -0.145 nan 8.210 nan 0.000 0.423 112 P HA 0.151 nan 4.420 nan 0.000 0.275 112 P C -0.676 176.723 177.300 0.166 0.000 1.227 112 P CA -0.168 63.030 63.100 0.165 0.000 0.781 112 P CB 1.373 33.166 31.700 0.156 0.000 0.906 113 V N 3.668 123.707 119.914 0.208 0.000 2.439 113 V HA 0.408 4.577 4.120 0.081 0.000 0.282 113 V C 0.992 177.230 176.094 0.241 0.000 1.039 113 V CA 0.035 62.451 62.300 0.194 0.000 0.913 113 V CB 1.076 33.023 31.823 0.206 0.000 0.983 113 V HN 0.853 nan 8.190 nan 0.000 0.460 114 T N 3.338 117.986 114.554 0.157 0.000 2.907 114 T HA 0.634 5.033 4.350 0.081 0.000 0.290 114 T C -3.088 171.645 174.700 0.055 0.000 1.066 114 T CA -2.660 59.518 62.100 0.131 0.000 1.012 114 T CB 2.091 71.004 68.868 0.075 0.000 1.184 114 T HN 0.330 nan 8.240 nan 0.000 0.522 115 P HA 0.318 nan 4.420 nan 0.000 0.262 115 P C 1.030 178.326 177.300 -0.006 0.000 1.182 115 P CA 1.468 64.538 63.100 -0.050 0.000 0.761 115 P CB 0.187 31.814 31.700 -0.121 0.000 0.795 116 G N 1.720 110.527 108.800 0.013 0.000 2.201 116 G HA2 -0.156 3.852 3.960 0.081 0.000 0.212 116 G HA3 -0.156 3.852 3.960 0.081 0.000 0.212 116 G C -0.135 174.763 174.900 -0.003 0.000 0.994 116 G CA -0.429 44.674 45.100 0.005 0.000 0.644 116 G HN 0.484 nan 8.290 nan 0.000 0.508 117 D N 0.060 120.456 120.400 -0.006 0.000 2.225 117 D HA 0.538 5.226 4.640 0.081 0.000 0.249 117 D C 0.514 176.787 176.300 -0.045 0.000 1.052 117 D CA -0.301 53.685 54.000 -0.024 0.000 0.909 117 D CB 1.040 41.829 40.800 -0.018 0.000 1.186 117 D HN 0.308 nan 8.370 nan 0.000 0.431 118 R N 2.432 122.893 120.500 -0.064 0.000 2.247 118 R HA 0.278 4.667 4.340 0.081 0.000 0.329 118 R C -0.989 175.242 176.300 -0.114 0.000 1.014 118 R CA -0.785 55.264 56.100 -0.083 0.000 0.907 118 R CB 0.173 30.375 30.300 -0.163 0.000 1.146 118 R HN 0.187 nan 8.270 nan 0.000 0.499 119 L N 4.336 125.474 121.223 -0.143 0.000 2.312 119 L HA 0.233 4.621 4.340 0.081 0.000 0.287 119 L C -0.297 176.320 176.870 -0.421 0.000 1.091 119 L CA 0.382 55.059 54.840 -0.273 0.000 0.846 119 L CB 0.812 42.654 42.059 -0.362 0.000 1.219 119 L HN 0.596 nan 8.230 nan 0.000 0.439 120 E N 4.078 124.109 120.200 -0.281 0.000 2.200 120 E HA 0.202 4.601 4.350 0.081 0.000 0.283 120 E C -1.411 175.068 176.600 -0.201 0.000 1.015 120 E CA -0.551 55.722 56.400 -0.211 0.000 0.819 120 E CB 0.585 30.264 29.700 -0.035 0.000 1.081 120 E HN 0.543 nan 8.360 nan 0.000 0.397 121 Y N 3.065 123.384 120.300 0.031 0.000 2.326 121 Y HA 0.250 4.848 4.550 0.080 0.000 0.337 121 Y C 0.089 175.932 175.900 -0.096 0.000 1.023 121 Y CA -0.732 57.385 58.100 0.028 0.000 1.143 121 Y CB 1.080 39.541 38.460 0.002 0.000 1.183 121 Y HN 0.425 nan 8.280 nan 0.000 0.485 122 H N 5.224 124.398 119.070 0.175 0.000 2.792 122 H HA 0.339 4.944 4.556 0.080 0.000 0.298 122 H C -1.076 174.311 175.328 0.098 0.000 1.042 122 H CA -0.504 55.608 56.048 0.108 0.000 1.300 122 H CB 1.148 30.952 29.762 0.070 0.000 1.431 122 H HN 0.414 nan 8.280 nan 0.000 0.496 123 L N 3.072 124.385 121.223 0.150 0.000 2.362 123 L HA 0.353 4.742 4.340 0.081 0.000 0.271 123 L C 0.414 177.342 176.870 0.098 0.000 1.002 123 L CA -0.600 54.307 54.840 0.112 0.000 0.818 123 L CB 2.310 44.411 42.059 0.071 0.000 1.298 123 L HN 0.710 nan 8.230 nan 0.000 0.420 124 E N 1.419 121.676 120.200 0.096 0.000 2.312 124 E HA 0.563 4.961 4.350 0.081 0.000 0.267 124 E C -0.827 175.835 176.600 0.105 0.000 0.894 124 E CA -0.879 55.577 56.400 0.093 0.000 0.773 124 E CB 2.601 32.352 29.700 0.085 0.000 1.241 124 E HN 0.284 nan 8.360 nan 0.000 0.432 125 V N 2.016 122.004 119.914 0.124 0.000 2.470 125 V HA 0.156 4.325 4.120 0.081 0.000 0.276 125 V C 0.779 176.943 176.094 0.117 0.000 1.040 125 V CA -0.257 62.141 62.300 0.163 0.000 1.008 125 V CB 0.220 32.175 31.823 0.220 0.000 0.990 125 V HN 0.845 nan 8.190 nan 0.000 0.477 126 L N 2.614 123.898 121.223 0.101 0.000 2.145 126 L HA 0.394 4.782 4.340 0.081 0.000 0.201 126 L C 1.195 178.085 176.870 0.034 0.000 1.075 126 L CA 0.869 55.745 54.840 0.060 0.000 0.773 126 L CB 0.020 42.110 42.059 0.051 0.000 0.936 126 L HN 0.837 nan 8.230 nan 0.000 0.451 127 K N -0.726 119.689 120.400 0.026 0.000 2.572 127 K HA 0.352 4.721 4.320 0.081 0.000 0.263 127 K C -1.666 174.861 176.600 -0.123 0.000 0.932 127 K CA -0.627 55.623 56.287 -0.061 0.000 0.838 127 K CB 1.715 34.169 32.500 -0.076 0.000 1.366 127 K HN 0.213 nan 8.250 nan 0.000 0.425 128 H N 0.648 119.469 119.070 -0.415 0.000 3.046 128 H HA 0.621 5.226 4.556 0.082 0.000 0.361 128 H C -1.819 173.149 175.328 -0.600 0.000 1.235 128 H CA -0.981 54.621 56.048 -0.743 0.000 1.146 128 H CB 1.996 30.757 29.762 -1.668 0.000 1.859 128 H HN 0.459 nan 8.280 nan 0.000 0.548 129 K N 2.520 122.588 120.400 -0.554 0.000 2.587 129 K HA 0.422 4.790 4.320 0.081 0.000 0.256 129 K C 0.300 176.768 176.600 -0.219 0.000 0.974 129 K CA 0.239 56.303 56.287 -0.373 0.000 0.855 129 K CB 1.557 33.897 32.500 -0.268 0.000 1.292 129 K HN 1.276 nan 8.250 nan 0.000 0.444 130 G N 3.668 112.389 108.800 -0.131 0.000 2.591 130 G HA2 -0.334 3.675 3.960 0.081 0.000 0.298 130 G HA3 -0.334 3.675 3.960 0.081 0.000 0.298 130 G C 0.606 175.531 174.900 0.041 0.000 1.195 130 G CA 0.505 45.589 45.100 -0.028 0.000 0.989 130 G HN 0.530 nan 8.290 nan 0.000 0.551 131 M N 0.545 120.191 119.600 0.077 0.000 2.541 131 M HA 0.319 4.848 4.480 0.081 0.000 0.252 131 M C 1.328 177.762 176.300 0.224 0.000 1.125 131 M CA 0.624 56.012 55.300 0.148 0.000 1.091 131 M CB -0.424 32.242 32.600 0.109 0.000 1.420 131 M HN 0.342 nan 8.290 nan 0.000 0.486 132 I N 0.173 120.804 120.570 0.102 0.000 2.325 132 I HA 0.082 4.301 4.170 0.081 0.000 0.291 132 I C -1.078 175.048 176.117 0.014 0.000 1.019 132 I CA -0.281 61.073 61.300 0.090 0.000 1.302 132 I CB 0.448 38.451 38.000 0.006 0.000 1.401 132 I HN 0.087 nan 8.210 nan 0.000 0.485 133 W N 4.823 126.102 121.300 -0.036 0.000 2.702 133 W HA 0.487 5.198 4.660 0.084 0.000 0.331 133 W C -0.242 176.269 176.519 -0.014 0.000 1.049 133 W CA -0.648 56.685 57.345 -0.020 0.000 1.230 133 W CB 1.412 30.821 29.460 -0.086 0.000 1.408 133 W HN 0.334 nan 8.180 nan 0.000 0.492 134 Q N 3.142 123.048 119.800 0.176 0.000 2.381 134 Q HA 0.576 4.965 4.340 0.081 0.000 0.263 134 Q C -1.092 174.988 176.000 0.133 0.000 1.030 134 Q CA -0.515 55.360 55.803 0.120 0.000 0.772 134 Q CB 1.196 29.969 28.738 0.058 0.000 1.232 134 Q HN 0.456 nan 8.270 nan 0.000 0.476 135 V N 0.465 120.454 119.914 0.125 0.000 3.019 135 V HA 1.084 5.252 4.120 0.081 0.000 0.317 135 V C -0.100 176.046 176.094 0.086 0.000 1.094 135 V CA -0.249 62.117 62.300 0.110 0.000 1.000 135 V CB 1.748 33.632 31.823 0.101 0.000 1.060 135 V HN 0.714 nan 8.190 nan 0.000 0.443 136 G N -0.891 107.957 108.800 0.081 0.000 2.718 136 G HA2 0.891 4.899 3.960 0.081 0.000 0.295 136 G HA3 0.891 4.899 3.960 0.081 0.000 0.295 136 G C -0.459 174.488 174.900 0.078 0.000 1.421 136 G CA 0.034 45.178 45.100 0.072 0.000 0.902 136 G HN 1.768 nan 8.290 nan 0.000 0.501 137 G N -0.948 107.898 108.800 0.077 0.000 2.452 137 G HA2 0.768 4.777 3.960 0.081 0.000 0.224 137 G HA3 0.768 4.777 3.960 0.081 0.000 0.224 137 G C -0.451 174.502 174.900 0.088 0.000 1.208 137 G CA 1.051 46.206 45.100 0.092 0.000 0.946 137 G HN 1.843 nan 8.290 nan 0.000 0.481 138 T N -2.426 112.204 114.554 0.127 0.000 2.864 138 T HA 0.860 5.258 4.350 0.081 0.000 0.299 138 T C -0.566 174.250 174.700 0.193 0.000 1.166 138 T CA 0.182 62.349 62.100 0.111 0.000 1.007 138 T CB 1.752 70.644 68.868 0.040 0.000 1.219 138 T HN 2.129 nan 8.240 nan 0.000 0.506 139 A N 1.159 124.076 122.820 0.161 0.000 2.318 139 A HA 0.756 5.124 4.320 0.081 0.000 0.317 139 A C -0.496 177.143 177.584 0.091 0.000 1.159 139 A CA -0.760 51.375 52.037 0.164 0.000 0.799 139 A CB 1.089 20.206 19.000 0.194 0.000 1.194 139 A HN 0.804 nan 8.150 nan 0.000 0.479 140 Q N 0.527 120.370 119.800 0.072 0.000 2.413 140 Q HA 0.676 5.065 4.340 0.081 0.000 0.276 140 Q C -1.416 174.582 176.000 -0.003 0.000 1.099 140 Q CA -0.902 54.919 55.803 0.030 0.000 0.814 140 Q CB 2.984 31.729 28.738 0.011 0.000 1.379 140 Q HN 0.485 nan 8.270 nan 0.000 0.436 141 V N 1.917 121.827 119.914 -0.007 0.000 2.483 141 V HA 0.151 4.319 4.120 0.081 0.000 0.297 141 V C -0.526 175.556 176.094 -0.022 0.000 1.027 141 V CA -0.548 61.738 62.300 -0.023 0.000 0.855 141 V CB 1.561 33.379 31.823 -0.007 0.000 0.995 141 V HN 0.942 nan 8.190 nan 0.000 0.424 142 D N 4.359 124.738 120.400 -0.036 0.000 2.697 142 D HA -0.170 4.519 4.640 0.081 0.000 0.235 142 D C 1.298 177.583 176.300 -0.025 0.000 1.167 142 D CA 2.120 56.099 54.000 -0.033 0.000 0.656 142 D CB -1.004 39.780 40.800 -0.027 0.000 1.025 142 D HN 1.510 nan 8.370 nan 0.000 0.419 143 G N -0.219 108.566 108.800 -0.025 0.000 2.304 143 G HA2 -0.362 3.647 3.960 0.081 0.000 0.252 143 G HA3 -0.362 3.647 3.960 0.081 0.000 0.252 143 G C 0.467 175.347 174.900 -0.035 0.000 1.014 143 G CA 0.690 45.772 45.100 -0.030 0.000 0.619 143 G HN 0.628 nan 8.290 nan 0.000 0.525 144 K N 0.434 120.822 120.400 -0.021 0.000 2.130 144 K HA 0.576 4.944 4.320 0.081 0.000 0.268 144 K C 0.150 176.745 176.600 -0.009 0.000 0.983 144 K CA -0.740 55.538 56.287 -0.015 0.000 0.893 144 K CB 2.509 35.009 32.500 0.000 0.000 1.066 144 K HN 0.016 nan 8.250 nan 0.000 0.450 145 V N 3.930 123.838 119.914 -0.010 0.000 2.439 145 V HA -0.035 4.134 4.120 0.081 0.000 0.271 145 V C 1.189 177.303 176.094 0.033 0.000 1.040 145 V CA 0.039 62.340 62.300 0.002 0.000 1.002 145 V CB 0.713 32.530 31.823 -0.010 0.000 1.000 145 V HN 0.720 nan 8.190 nan 0.000 0.477 146 V N 2.186 122.135 119.914 0.058 0.000 3.660 146 V HA 0.773 4.942 4.120 0.081 0.000 0.276 146 V C 0.590 176.765 176.094 0.135 0.000 1.317 146 V CA 0.712 63.073 62.300 0.102 0.000 1.097 146 V CB -0.081 31.813 31.823 0.118 0.000 0.863 146 V HN 1.011 nan 8.190 nan 0.000 0.438 147 A N 0.740 123.610 122.820 0.083 0.000 2.590 147 A HA 0.671 5.040 4.320 0.081 0.000 0.296 147 A C -0.991 176.583 177.584 -0.016 0.000 1.050 147 A CA -0.272 51.775 52.037 0.017 0.000 0.697 147 A CB 1.025 20.085 19.000 0.100 0.000 1.277 147 A HN 0.646 nan 8.150 nan 0.000 0.411 148 E N 0.679 120.818 120.200 -0.101 0.000 2.343 148 E HA 0.867 5.265 4.350 0.081 0.000 0.270 148 E C -0.503 176.041 176.600 -0.093 0.000 0.895 148 E CA -0.675 55.693 56.400 -0.054 0.000 0.767 148 E CB 2.349 32.024 29.700 -0.042 0.000 1.248 148 E HN 2.019 nan 8.360 nan 0.000 0.440 149 A N 1.731 124.537 122.820 -0.022 0.000 2.566 149 A HA 0.572 4.941 4.320 0.081 0.000 0.290 149 A C -1.597 176.009 177.584 0.038 0.000 1.071 149 A CA -0.833 51.198 52.037 -0.010 0.000 0.658 149 A CB 1.854 20.858 19.000 0.006 0.000 1.285 149 A HN 0.654 nan 8.150 nan 0.000 0.427 150 E N -0.522 119.709 120.200 0.052 0.000 2.292 150 E HA 0.632 5.030 4.350 0.081 0.000 0.272 150 E C -1.569 175.097 176.600 0.111 0.000 0.881 150 E CA -0.632 55.811 56.400 0.071 0.000 0.754 150 E CB 2.520 32.252 29.700 0.052 0.000 1.201 150 E HN 0.838 nan 8.360 nan 0.000 0.425 151 L N -0.484 120.815 121.223 0.125 0.000 2.540 151 L HA 0.667 5.055 4.340 0.081 0.000 0.256 151 L C -1.375 175.571 176.870 0.128 0.000 1.001 151 L CA -0.923 54.026 54.840 0.182 0.000 0.843 151 L CB 1.826 44.055 42.059 0.284 0.000 1.436 151 L HN 0.307 nan 8.230 nan 0.000 0.410 152 K N 1.346 121.832 120.400 0.144 0.000 2.502 152 K HA 0.906 5.274 4.320 0.081 0.000 0.254 152 K C -1.383 175.262 176.600 0.075 0.000 0.947 152 K CA -0.334 56.016 56.287 0.105 0.000 0.834 152 K CB 1.852 34.412 32.500 0.100 0.000 1.112 152 K HN 1.050 nan 8.250 nan 0.000 0.427 153 A N 4.279 127.113 122.820 0.023 0.000 2.354 153 A HA 0.735 5.103 4.320 0.081 0.000 0.321 153 A C -1.228 176.393 177.584 0.062 0.000 1.125 153 A CA -0.926 51.089 52.037 -0.036 0.000 0.799 153 A CB 1.491 20.361 19.000 -0.217 0.000 1.293 153 A HN 0.804 nan 8.150 nan 0.000 0.452 154 M N 2.061 121.711 119.600 0.083 0.000 2.326 154 M HA 0.603 5.131 4.480 0.081 0.000 0.306 154 M C -1.811 174.547 176.300 0.096 0.000 1.054 154 M CA -0.576 54.791 55.300 0.111 0.000 0.922 154 M CB 1.084 33.761 32.600 0.127 0.000 1.632 154 M HN 0.620 nan 8.290 nan 0.000 0.436 155 I N 3.930 124.521 120.570 0.034 0.000 2.396 155 I HA 0.690 4.909 4.170 0.081 0.000 0.292 155 I C -0.126 176.045 176.117 0.090 0.000 0.999 155 I CA -0.392 60.892 61.300 -0.027 0.000 1.310 155 I CB 1.581 39.437 38.000 -0.240 0.000 1.404 155 I HN 0.818 nan 8.210 nan 0.000 0.496 156 A N 5.085 127.980 122.820 0.124 0.000 2.587 156 A HA 0.564 4.933 4.320 0.081 0.000 0.293 156 A C -0.898 176.752 177.584 0.110 0.000 1.087 156 A CA -0.711 51.415 52.037 0.148 0.000 0.692 156 A CB 1.474 20.619 19.000 0.242 0.000 1.291 156 A HN 0.557 nan 8.150 nan 0.000 0.407 157 E N 1.526 121.775 120.200 0.082 0.000 2.344 157 E HA 0.115 4.514 4.350 0.081 0.000 0.270 157 E C 0.436 177.067 176.600 0.052 0.000 1.021 157 E CA -0.006 56.420 56.400 0.042 0.000 0.887 157 E CB 0.633 30.345 29.700 0.020 0.000 0.997 157 E HN 0.561 nan 8.360 nan 0.000 0.429 158 R N 0.000 120.515 120.500 0.026 0.000 2.786 158 R HA 0.000 4.388 4.340 0.081 0.000 0.208 158 R CA 0.000 56.111 56.100 0.019 0.000 0.921 158 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535