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 1a96_1_D DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVCISS YXXXXXRELK VLKRAEGDGE GFIVIDDLVD TGGTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPISGR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.658 176.600 0.097 0.000 1.382 3 E CA 0.000 56.433 56.400 0.054 0.000 0.976 3 E CB 0.000 29.727 29.700 0.045 0.000 0.812 4 K N 0.335 120.792 120.400 0.095 0.000 2.358 4 K HA 0.702 5.022 4.320 -0.000 0.000 0.260 4 K C -1.014 175.645 176.600 0.097 0.000 0.956 4 K CA -0.613 55.757 56.287 0.139 0.000 0.834 4 K CB 1.010 33.591 32.500 0.135 0.000 1.102 4 K HN 1.252 nan 8.250 nan 0.000 0.431 5 Y N 3.335 123.595 120.300 -0.067 0.000 2.452 5 Y HA 0.419 4.969 4.550 -0.000 0.000 0.348 5 Y C 0.001 175.797 175.900 -0.173 0.000 0.985 5 Y CA -1.076 56.947 58.100 -0.130 0.000 1.214 5 Y CB 0.198 38.536 38.460 -0.203 0.000 1.136 5 Y HN 0.580 nan 8.280 nan 0.000 0.523 6 I N 7.250 127.567 120.570 -0.421 0.000 2.416 6 I HA 0.173 4.343 4.170 -0.000 0.000 0.288 6 I C -0.713 175.114 176.117 -0.483 0.000 1.051 6 I CA -0.506 60.575 61.300 -0.366 0.000 1.375 6 I CB 0.604 38.453 38.000 -0.253 0.000 1.407 6 I HN 0.278 nan 8.210 nan 0.000 0.516 7 V N 5.392 125.091 119.914 -0.358 0.000 2.407 7 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 7 V C 0.411 176.343 176.094 -0.270 0.000 1.018 7 V CA -0.640 61.508 62.300 -0.252 0.000 0.842 7 V CB 1.552 33.277 31.823 -0.163 0.000 0.996 7 V HN 0.869 nan 8.190 nan 0.000 0.426 8 T N -0.109 114.338 114.554 -0.179 0.000 2.881 8 T HA 0.293 4.643 4.350 -0.000 0.000 0.278 8 T C 0.795 175.444 174.700 -0.085 0.000 0.982 8 T CA -0.349 61.658 62.100 -0.155 0.000 0.989 8 T CB 1.049 69.889 68.868 -0.047 0.000 1.058 8 T HN 0.529 nan 8.240 nan 0.000 0.529 9 W N 0.353 121.648 121.300 -0.008 0.000 2.338 9 W HA -0.068 4.592 4.660 -0.000 0.000 0.304 9 W C 2.148 178.670 176.519 0.004 0.000 1.212 9 W CA 0.963 58.323 57.345 0.024 0.000 1.264 9 W CB -0.322 29.160 29.460 0.038 0.000 1.142 9 W HN 0.727 nan 8.180 nan 0.000 0.512 10 D N -0.341 120.190 120.400 0.218 0.000 2.104 10 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 10 D C 2.127 178.429 176.300 0.004 0.000 0.994 10 D CA 1.516 55.572 54.000 0.093 0.000 0.830 10 D CB -0.483 40.350 40.800 0.054 0.000 0.959 10 D HN 0.068 nan 8.370 nan 0.000 0.452 11 M N 0.177 119.754 119.600 -0.038 0.000 2.132 11 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 11 M C 2.362 178.485 176.300 -0.295 0.000 1.065 11 M CA 0.607 55.794 55.300 -0.188 0.000 1.122 11 M CB -1.082 31.460 32.600 -0.097 0.000 1.365 11 M HN 0.043 nan 8.290 nan 0.000 0.411 12 L N 0.608 121.816 121.223 -0.025 0.000 2.083 12 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 12 L C 2.523 179.428 176.870 0.057 0.000 1.083 12 L CA 1.867 56.763 54.840 0.094 0.000 0.752 12 L CB -0.693 41.466 42.059 0.167 0.000 0.899 12 L HN 0.408 nan 8.230 nan 0.000 0.433 13 Q N -0.617 119.220 119.800 0.062 0.000 2.119 13 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 13 Q C 2.248 178.239 176.000 -0.015 0.000 0.972 13 Q CA 1.836 57.674 55.803 0.058 0.000 0.847 13 Q CB -0.138 28.649 28.738 0.081 0.000 0.903 13 Q HN 0.660 nan 8.270 nan 0.000 0.433 14 I N 0.342 120.847 120.570 -0.109 0.000 2.179 14 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 14 I C 2.087 178.153 176.117 -0.086 0.000 1.088 14 I CA 1.018 62.240 61.300 -0.130 0.000 1.357 14 I CB -0.408 37.467 38.000 -0.208 0.000 1.051 14 I HN 0.341 nan 8.210 nan 0.000 0.409 15 H N 0.708 119.764 119.070 -0.022 0.000 2.387 15 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 15 H C 2.343 177.623 175.328 -0.080 0.000 1.090 15 H CA 1.394 57.392 56.048 -0.082 0.000 1.332 15 H CB -0.537 29.117 29.762 -0.179 0.000 1.386 15 H HN 0.345 nan 8.280 nan 0.000 0.516 16 A N 1.438 124.293 122.820 0.059 0.000 1.933 16 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 16 A C 2.497 180.090 177.584 0.016 0.000 1.175 16 A CA 1.275 53.330 52.037 0.030 0.000 0.628 16 A CB -0.328 18.703 19.000 0.051 0.000 0.814 16 A HN 0.303 nan 8.150 nan 0.000 0.444 17 R N -0.658 119.852 120.500 0.016 0.000 2.090 17 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 17 R C 2.294 178.599 176.300 0.009 0.000 1.110 17 R CA 1.475 57.582 56.100 0.010 0.000 0.973 17 R CB -0.237 30.067 30.300 0.007 0.000 0.869 17 R HN 0.595 nan 8.270 nan 0.000 0.440 18 K N 0.884 121.292 120.400 0.013 0.000 2.097 18 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 18 K C 1.981 178.575 176.600 -0.009 0.000 1.050 18 K CA 0.914 57.205 56.287 0.006 0.000 0.938 18 K CB -0.052 32.458 32.500 0.018 0.000 0.718 18 K HN 0.007 nan 8.250 nan 0.000 0.442 19 L N 0.686 121.899 121.223 -0.017 0.000 2.093 19 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 19 L C 2.117 178.980 176.870 -0.011 0.000 1.085 19 L CA 1.850 56.672 54.840 -0.029 0.000 0.755 19 L CB -0.608 41.422 42.059 -0.048 0.000 0.904 19 L HN 0.220 nan 8.230 nan 0.000 0.435 20 A N -0.791 122.025 122.820 -0.006 0.000 1.933 20 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 20 A C 2.460 180.058 177.584 0.025 0.000 1.175 20 A CA 1.944 53.983 52.037 0.003 0.000 0.628 20 A CB -1.113 17.890 19.000 0.005 0.000 0.814 20 A HN 0.649 nan 8.150 nan 0.000 0.444 21 S N -0.222 115.490 115.700 0.019 0.000 2.442 21 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 21 S C 1.832 176.452 174.600 0.032 0.000 1.007 21 S CA 1.149 59.363 58.200 0.023 0.000 0.965 21 S CB -0.399 62.808 63.200 0.012 0.000 0.773 21 S HN 0.644 nan 8.310 nan 0.000 0.504 22 R N 0.491 121.010 120.500 0.033 0.000 2.200 22 R HA 0.308 4.648 4.340 -0.000 0.000 0.208 22 R C 1.446 177.802 176.300 0.093 0.000 1.033 22 R CA 0.590 56.717 56.100 0.045 0.000 1.000 22 R CB -0.337 29.982 30.300 0.030 0.000 0.906 22 R HN 0.419 nan 8.270 nan 0.000 0.462 23 L N 0.721 122.014 121.223 0.118 0.000 2.612 23 L HA 0.138 4.478 4.340 -0.000 0.000 0.230 23 L C 0.486 177.560 176.870 0.340 0.000 1.140 23 L CA -0.072 54.917 54.840 0.248 0.000 0.896 23 L CB -0.071 42.056 42.059 0.112 0.000 1.065 23 L HN 0.085 nan 8.230 nan 0.000 0.447 24 M N 0.262 119.960 119.600 0.162 0.000 2.291 24 M HA 0.339 4.819 4.480 -0.000 0.000 0.324 24 M C -1.959 174.361 176.300 0.032 0.000 1.148 24 M CA -1.631 53.731 55.300 0.103 0.000 1.104 24 M CB 0.187 32.820 32.600 0.055 0.000 1.483 24 M HN -0.231 nan 8.290 nan 0.000 0.467 25 P HA 0.145 nan 4.420 nan 0.000 0.273 25 P C 0.367 177.677 177.300 0.016 0.000 1.250 25 P CA -0.206 62.887 63.100 -0.012 0.000 0.793 25 P CB 0.356 32.020 31.700 -0.059 0.000 1.011 26 S N -1.366 114.371 115.700 0.061 0.000 2.528 26 S HA -0.028 4.442 4.470 -0.000 0.000 0.219 26 S C 1.221 175.845 174.600 0.040 0.000 0.985 26 S CA 0.311 58.613 58.200 0.170 0.000 0.914 26 S CB -0.593 62.691 63.200 0.140 0.000 0.776 26 S HN 0.288 nan 8.310 nan 0.000 0.526 27 E N 2.448 122.608 120.200 -0.066 0.000 2.268 27 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 27 E C 2.087 178.565 176.600 -0.204 0.000 0.995 27 E CA 1.169 57.507 56.400 -0.103 0.000 0.836 27 E CB -0.428 29.217 29.700 -0.091 0.000 0.763 27 E HN 0.954 nan 8.360 nan 0.000 0.491 28 Q N -0.820 118.740 119.800 -0.401 0.000 2.472 28 Q HA -0.060 4.280 4.340 -0.000 0.000 0.208 28 Q C -0.253 175.320 176.000 -0.712 0.000 0.958 28 Q CA 0.266 55.693 55.803 -0.627 0.000 0.932 28 Q CB -0.085 28.122 28.738 -0.885 0.000 1.007 28 Q HN 0.246 nan 8.270 nan 0.000 0.508 29 W N 0.150 121.374 121.300 -0.127 0.000 2.478 29 W HA 0.534 5.194 4.660 0.000 0.000 0.318 29 W C 0.920 177.276 176.519 -0.271 0.000 1.062 29 W CA -0.543 56.690 57.345 -0.187 0.000 1.210 29 W CB 1.518 30.885 29.460 -0.155 0.000 1.325 29 W HN -0.113 nan 8.180 nan 0.000 0.496 30 K N 2.106 122.389 120.400 -0.196 0.000 2.314 30 K HA 0.547 4.867 4.320 -0.000 0.000 0.198 30 K C 0.750 176.909 176.600 -0.734 0.000 1.045 30 K CA 1.047 57.060 56.287 -0.457 0.000 0.988 30 K CB -0.003 32.176 32.500 -0.534 0.000 0.783 30 K HN 0.794 nan 8.250 nan 0.000 0.484 31 G N -1.285 106.982 108.800 -0.887 0.000 2.342 31 G HA2 0.485 4.445 3.960 -0.000 0.000 0.297 31 G HA3 0.485 4.445 3.960 -0.000 0.000 0.297 31 G C -1.878 172.865 174.900 -0.261 0.000 1.313 31 G CA -0.531 44.215 45.100 -0.591 0.000 0.830 31 G HN 0.184 nan 8.290 nan 0.000 0.506 32 I N 0.428 121.045 120.570 0.078 0.000 2.498 32 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 32 I C -0.642 175.586 176.117 0.184 0.000 1.032 32 I CA -0.744 60.611 61.300 0.090 0.000 1.073 32 I CB 2.256 40.252 38.000 -0.006 0.000 1.251 32 I HN 0.249 nan 8.210 nan 0.000 0.426 33 I N 5.564 126.198 120.570 0.106 0.000 2.354 33 I HA 0.447 4.617 4.170 -0.000 0.000 0.286 33 I C 0.302 176.406 176.117 -0.021 0.000 1.007 33 I CA -0.421 60.874 61.300 -0.009 0.000 1.167 33 I CB 1.553 39.400 38.000 -0.255 0.000 1.320 33 I HN 0.583 nan 8.210 nan 0.000 0.458 34 A N 6.679 129.498 122.820 -0.002 0.000 2.328 34 A HA 0.571 4.891 4.320 -0.000 0.000 0.284 34 A C -0.168 177.421 177.584 0.009 0.000 1.160 34 A CA -0.412 51.628 52.037 0.005 0.000 0.818 34 A CB 0.702 19.699 19.000 -0.005 0.000 1.087 34 A HN 0.477 nan 8.150 nan 0.000 0.504 35 V N 3.199 123.135 119.914 0.036 0.000 2.405 35 V HA 0.183 4.303 4.120 -0.000 0.000 0.264 35 V C 1.040 177.144 176.094 0.017 0.000 1.048 35 V CA -0.071 62.258 62.300 0.047 0.000 0.966 35 V CB 0.864 32.746 31.823 0.098 0.000 1.015 35 V HN 0.929 nan 8.190 nan 0.000 0.477 36 S N 5.007 120.710 115.700 0.005 0.000 2.531 36 S HA 0.255 4.725 4.470 -0.000 0.000 0.279 36 S C 1.111 175.706 174.600 -0.008 0.000 1.305 36 S CA -0.281 57.907 58.200 -0.019 0.000 1.058 36 S CB 0.282 63.474 63.200 -0.014 0.000 0.899 36 S HN 0.739 nan 8.310 nan 0.000 0.493 37 R N 3.151 123.632 120.500 -0.032 0.000 2.365 37 R HA 0.172 4.512 4.340 -0.000 0.000 0.223 37 R C 2.252 178.423 176.300 -0.215 0.000 0.899 37 R CA 0.446 56.477 56.100 -0.116 0.000 1.059 37 R CB -0.193 30.029 30.300 -0.130 0.000 1.086 37 R HN 0.733 nan 8.270 nan 0.000 0.522 38 G N 0.748 109.493 108.800 -0.092 0.000 2.422 38 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 38 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 38 G C 1.274 176.132 174.900 -0.069 0.000 1.146 38 G CA 0.907 45.983 45.100 -0.041 0.000 0.769 38 G HN 0.409 nan 8.290 nan 0.000 0.547 39 G N 0.018 108.802 108.800 -0.026 0.000 2.985 39 G HA2 0.214 4.174 3.960 -0.000 0.000 0.209 39 G HA3 0.214 4.174 3.960 -0.000 0.000 0.209 39 G C 1.562 176.433 174.900 -0.048 0.000 1.165 39 G CA -0.091 45.008 45.100 -0.002 0.000 0.776 39 G HN 0.403 nan 8.290 nan 0.000 0.541 40 L N 0.040 121.186 121.223 -0.127 0.000 1.994 40 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 40 L C 2.865 179.686 176.870 -0.081 0.000 1.071 40 L CA 0.778 55.550 54.840 -0.113 0.000 0.745 40 L CB -0.643 41.322 42.059 -0.157 0.000 0.892 40 L HN 0.085 nan 8.230 nan 0.000 0.431 41 V N -0.113 119.726 119.914 -0.125 0.000 2.307 41 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 41 V C -0.206 175.948 176.094 0.099 0.000 1.045 41 V CA 1.898 64.220 62.300 0.037 0.000 1.024 41 V CB -1.518 30.414 31.823 0.182 0.000 0.651 41 V HN 0.305 nan 8.190 nan 0.000 0.449 42 P HA -0.077 nan 4.420 nan 0.000 0.217 42 P C 1.690 179.014 177.300 0.040 0.000 1.150 42 P CA 1.698 64.856 63.100 0.097 0.000 0.832 42 P CB -0.268 31.492 31.700 0.100 0.000 0.787 43 G N -0.020 108.790 108.800 0.017 0.000 2.422 43 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 43 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 43 G C 1.589 176.491 174.900 0.003 0.000 1.140 43 G CA 0.803 45.903 45.100 -0.001 0.000 0.775 43 G HN 0.292 nan 8.290 nan 0.000 0.545 44 A N 0.533 123.361 122.820 0.012 0.000 1.930 44 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 44 A C 2.389 179.985 177.584 0.019 0.000 1.175 44 A CA 0.982 53.026 52.037 0.013 0.000 0.627 44 A CB -0.296 18.713 19.000 0.014 0.000 0.815 44 A HN 0.346 nan 8.150 nan 0.000 0.443 45 L N -0.648 120.596 121.223 0.035 0.000 2.056 45 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 45 L C 2.502 179.381 176.870 0.016 0.000 1.078 45 L CA 0.802 55.664 54.840 0.036 0.000 0.749 45 L CB -0.545 41.552 42.059 0.064 0.000 0.901 45 L HN 0.350 nan 8.230 nan 0.000 0.433 46 L N -0.205 121.019 121.223 0.003 0.000 2.056 46 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 46 L C 2.903 179.763 176.870 -0.018 0.000 1.078 46 L CA 1.120 55.948 54.840 -0.020 0.000 0.749 46 L CB -0.721 41.306 42.059 -0.053 0.000 0.901 46 L HN 0.250 nan 8.230 nan 0.000 0.433 47 A N -0.211 122.602 122.820 -0.011 0.000 1.933 47 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 47 A C 2.475 180.062 177.584 0.006 0.000 1.175 47 A CA 1.454 53.489 52.037 -0.002 0.000 0.628 47 A CB -0.491 18.512 19.000 0.005 0.000 0.814 47 A HN 0.259 nan 8.150 nan 0.000 0.444 48 R N -0.219 120.285 120.500 0.006 0.000 2.062 48 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 48 R C 1.665 177.970 176.300 0.009 0.000 1.128 48 R CA 1.554 57.659 56.100 0.007 0.000 0.960 48 R CB -0.389 29.916 30.300 0.007 0.000 0.855 48 R HN 0.484 nan 8.270 nan 0.000 0.432 49 E N 0.773 120.978 120.200 0.010 0.000 2.150 49 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 49 E C 1.900 178.511 176.600 0.018 0.000 0.985 49 E CA 0.822 57.230 56.400 0.012 0.000 0.814 49 E CB -0.018 29.688 29.700 0.011 0.000 0.752 49 E HN 0.374 nan 8.360 nan 0.000 0.466 50 L N -0.382 120.853 121.223 0.019 0.000 2.607 50 L HA 0.209 4.549 4.340 -0.000 0.000 0.228 50 L C 1.135 178.027 176.870 0.038 0.000 1.123 50 L CA 0.236 55.098 54.840 0.037 0.000 0.890 50 L CB -0.032 42.053 42.059 0.043 0.000 1.103 50 L HN 0.145 nan 8.230 nan 0.000 0.468 51 G N 1.495 110.309 108.800 0.025 0.000 2.225 51 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 51 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 51 G C 0.195 175.112 174.900 0.027 0.000 1.024 51 G CA 0.073 45.186 45.100 0.023 0.000 0.784 51 G HN 0.357 nan 8.290 nan 0.000 0.507 52 I N -0.391 120.196 120.570 0.028 0.000 2.325 52 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 52 I C 1.581 177.721 176.117 0.038 0.000 1.019 52 I CA -0.608 60.712 61.300 0.033 0.000 1.302 52 I CB 1.151 39.164 38.000 0.022 0.000 1.401 52 I HN 0.070 nan 8.210 nan 0.000 0.485 53 R N 2.481 123.012 120.500 0.053 0.000 2.290 53 R HA 0.054 4.394 4.340 -0.000 0.000 0.197 53 R C 0.388 176.728 176.300 0.068 0.000 0.913 53 R CA 0.027 56.155 56.100 0.047 0.000 1.040 53 R CB 0.078 30.398 30.300 0.035 0.000 0.992 53 R HN 0.543 nan 8.270 nan 0.000 0.500 54 H N 1.032 120.107 119.070 0.009 0.000 2.872 54 H HA 0.264 4.820 4.556 -0.000 0.000 0.273 54 H C -1.209 174.151 175.328 0.053 0.000 1.205 54 H CA -0.387 55.683 56.048 0.036 0.000 1.342 54 H CB 0.366 30.148 29.762 0.034 0.000 1.469 54 H HN -0.208 nan 8.280 nan 0.000 0.487 55 V N 5.545 125.513 119.914 0.090 0.000 2.444 55 V HA 0.197 4.317 4.120 -0.000 0.000 0.294 55 V C -0.192 175.941 176.094 0.066 0.000 1.022 55 V CA -0.765 61.602 62.300 0.111 0.000 0.850 55 V CB 1.492 33.340 31.823 0.042 0.000 0.992 55 V HN 0.778 nan 8.190 nan 0.000 0.426 56 D N 2.314 122.795 120.400 0.135 0.000 2.525 56 D HA 0.798 5.438 4.640 -0.000 0.000 0.249 56 D C -0.212 176.104 176.300 0.028 0.000 1.072 56 D CA -0.003 54.038 54.000 0.067 0.000 1.067 56 D CB 2.625 43.492 40.800 0.111 0.000 1.282 56 D HN 0.698 nan 8.370 nan 0.000 0.587 57 T N -2.683 111.877 114.554 0.009 0.000 2.906 57 T HA 0.617 4.967 4.350 -0.000 0.000 0.295 57 T C -1.182 173.528 174.700 0.017 0.000 1.075 57 T CA -0.860 61.242 62.100 0.003 0.000 1.005 57 T CB 1.387 70.255 68.868 0.000 0.000 1.136 57 T HN 0.138 nan 8.240 nan 0.000 0.498 58 V N 1.292 121.224 119.914 0.030 0.000 2.482 58 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 58 V C -1.024 175.099 176.094 0.048 0.000 1.026 58 V CA -0.730 61.613 62.300 0.071 0.000 0.856 58 V CB 0.362 32.281 31.823 0.160 0.000 1.001 58 V HN 1.271 nan 8.190 nan 0.000 0.424 59 C N 7.980 127.301 119.300 0.035 0.000 2.239 59 C HA 0.602 5.062 4.460 -0.000 0.000 0.325 59 C C 0.257 175.259 174.990 0.020 0.000 1.231 59 C CA -0.854 58.178 59.018 0.023 0.000 1.652 59 C CB -0.768 26.980 27.740 0.014 0.000 2.284 59 C HN 0.728 nan 8.230 nan 0.000 0.499 60 I N 2.420 123.002 120.570 0.021 0.000 2.498 60 I HA 0.538 4.708 4.170 -0.000 0.000 0.301 60 I C 0.349 176.476 176.117 0.016 0.000 0.984 60 I CA 0.375 61.684 61.300 0.014 0.000 1.204 60 I CB 1.826 39.833 38.000 0.012 0.000 1.362 60 I HN 0.629 nan 8.210 nan 0.000 0.471 61 S N 2.807 118.514 115.700 0.012 0.000 2.595 61 S HA 0.656 5.126 4.470 -0.000 0.000 0.281 61 S C -0.714 173.894 174.600 0.013 0.000 1.117 61 S CA -0.552 57.657 58.200 0.015 0.000 0.873 61 S CB 1.719 64.927 63.200 0.013 0.000 1.108 61 S HN 0.680 nan 8.310 nan 0.000 0.477 62 S N 0.857 116.567 115.700 0.018 0.000 2.638 62 S HA 0.994 5.464 4.470 -0.000 0.000 0.298 62 S C -0.349 174.259 174.600 0.013 0.000 1.111 62 S CA -0.136 58.074 58.200 0.016 0.000 1.027 62 S CB 0.959 64.173 63.200 0.023 0.000 1.064 62 S HN 1.673 nan 8.310 nan 0.000 0.525 70 E N 0.878 121.080 120.200 0.003 0.000 2.182 70 E HA 0.864 5.214 4.350 -0.000 0.000 0.258 70 E C 0.160 176.759 176.600 -0.001 0.000 0.879 70 E CA -0.011 56.389 56.400 -0.001 0.000 0.754 70 E CB 1.278 30.977 29.700 -0.001 0.000 1.162 70 E HN 2.178 nan 8.360 nan 0.000 0.419 71 L N 0.117 121.337 121.223 -0.005 0.000 2.375 71 L HA 1.017 5.357 4.340 -0.000 0.000 0.271 71 L C 0.601 177.465 176.870 -0.010 0.000 1.107 71 L CA -0.331 54.505 54.840 -0.006 0.000 0.806 71 L CB 0.208 42.260 42.059 -0.011 0.000 1.146 71 L HN 1.268 nan 8.230 nan 0.000 0.447 72 K N 2.045 122.441 120.400 -0.008 0.000 2.501 72 K HA 0.902 5.222 4.320 -0.000 0.000 0.252 72 K C -0.696 175.899 176.600 -0.009 0.000 0.934 72 K CA 0.098 56.379 56.287 -0.010 0.000 0.797 72 K CB 0.888 33.385 32.500 -0.005 0.000 1.270 72 K HN 2.465 nan 8.250 nan 0.000 0.431 73 V N 3.560 123.465 119.914 -0.015 0.000 2.334 73 V HA 0.464 4.584 4.120 -0.000 0.000 0.267 73 V C 1.140 177.231 176.094 -0.005 0.000 1.040 73 V CA -0.428 61.865 62.300 -0.011 0.000 0.866 73 V CB 0.164 31.973 31.823 -0.024 0.000 1.019 73 V HN 0.855 nan 8.190 nan 0.000 0.468 74 L N 2.700 123.924 121.223 0.002 0.000 2.056 74 L HA 0.112 4.452 4.340 -0.000 0.000 0.207 74 L C 1.279 178.152 176.870 0.005 0.000 1.078 74 L CA 1.324 56.166 54.840 0.004 0.000 0.749 74 L CB -0.101 41.962 42.059 0.006 0.000 0.901 74 L HN 0.733 nan 8.230 nan 0.000 0.433 75 K N 0.375 120.781 120.400 0.010 0.000 2.543 75 K HA 0.419 4.739 4.320 -0.000 0.000 0.255 75 K C -1.571 175.046 176.600 0.029 0.000 0.934 75 K CA -0.582 55.714 56.287 0.015 0.000 0.810 75 K CB 2.615 35.123 32.500 0.014 0.000 1.315 75 K HN 0.068 nan 8.250 nan 0.000 0.433 76 R N 0.910 121.431 120.500 0.035 0.000 2.673 76 R HA 0.703 5.043 4.340 -0.000 0.000 0.281 76 R C -1.271 175.081 176.300 0.088 0.000 0.991 76 R CA -0.784 55.361 56.100 0.075 0.000 0.896 76 R CB 1.497 31.816 30.300 0.031 0.000 1.201 76 R HN 0.457 nan 8.270 nan 0.000 0.457 77 A N 1.620 124.533 122.820 0.155 0.000 2.409 77 A HA 0.539 4.859 4.320 -0.000 0.000 0.262 77 A C 0.368 178.017 177.584 0.108 0.000 1.113 77 A CA 0.090 52.176 52.037 0.082 0.000 0.790 77 A CB -0.249 18.730 19.000 -0.036 0.000 1.046 77 A HN 1.006 nan 8.150 nan 0.000 0.496 78 E N 1.003 121.223 120.200 0.033 0.000 2.418 78 E HA 0.494 4.844 4.350 -0.000 0.000 0.261 78 E C 0.882 177.476 176.600 -0.010 0.000 1.070 78 E CA 0.459 56.868 56.400 0.017 0.000 0.931 78 E CB 0.125 29.833 29.700 0.013 0.000 0.954 78 E HN 2.682 nan 8.360 nan 0.000 0.439 79 G N 0.688 109.489 108.800 0.001 0.000 2.603 79 G HA2 0.076 4.036 3.960 -0.000 0.000 0.686 79 G HA3 0.076 4.036 3.960 -0.000 0.000 0.686 79 G C 0.084 175.014 174.900 0.050 0.000 1.286 79 G CA 0.587 45.687 45.100 -0.001 0.000 0.871 79 G HN 1.293 nan 8.290 nan 0.000 0.568 80 D N -0.917 119.520 120.400 0.063 0.000 2.339 80 D HA 0.409 5.049 4.640 -0.000 0.000 0.217 80 D C 1.756 178.180 176.300 0.206 0.000 1.050 80 D CA 1.076 55.132 54.000 0.093 0.000 0.856 80 D CB -0.057 40.778 40.800 0.059 0.000 0.922 80 D HN 2.273 nan 8.370 nan 0.000 0.518 81 G N -0.911 107.998 108.800 0.181 0.000 2.132 81 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.234 81 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.234 81 G C 0.285 175.366 174.900 0.302 0.000 0.989 81 G CA 0.201 45.404 45.100 0.171 0.000 0.676 81 G HN 0.812 nan 8.290 nan 0.000 0.522 82 E N 0.203 120.568 120.200 0.274 0.000 2.292 82 E HA 0.581 4.931 4.350 -0.000 0.000 0.265 82 E C 1.923 178.733 176.600 0.350 0.000 1.093 82 E CA 0.970 57.529 56.400 0.265 0.000 0.922 82 E CB -0.231 29.573 29.700 0.174 0.000 1.001 82 E HN 2.238 nan 8.360 nan 0.000 0.444 83 G N 1.636 110.628 108.800 0.319 0.000 2.176 83 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 83 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 83 G C 0.061 175.162 174.900 0.336 0.000 0.979 83 G CA 0.131 45.388 45.100 0.261 0.000 0.641 83 G HN 0.597 nan 8.290 nan 0.000 0.530 84 F N 0.221 120.318 119.950 0.244 0.000 2.440 84 F HA 0.740 5.266 4.527 -0.000 0.000 0.328 84 F C 0.909 176.718 175.800 0.015 0.000 1.070 84 F CA -1.078 56.987 58.000 0.108 0.000 1.011 84 F CB 1.247 40.235 39.000 -0.021 0.000 1.226 84 F HN -0.067 nan 8.300 nan 0.000 0.491 85 I N 3.038 123.603 120.570 -0.009 0.000 2.354 85 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 85 I C -1.049 175.049 176.117 -0.032 0.000 1.007 85 I CA -0.727 60.459 61.300 -0.190 0.000 1.167 85 I CB 1.223 38.915 38.000 -0.514 0.000 1.320 85 I HN 0.110 nan 8.210 nan 0.000 0.458 86 V N 7.777 127.723 119.914 0.053 0.000 2.406 86 V HA 0.406 4.526 4.120 -0.000 0.000 0.272 86 V C 0.005 176.226 176.094 0.212 0.000 1.043 86 V CA -0.382 61.980 62.300 0.104 0.000 0.915 86 V CB 1.743 33.638 31.823 0.121 0.000 0.988 86 V HN 0.544 nan 8.190 nan 0.000 0.466 87 I N 3.739 124.385 120.570 0.127 0.000 2.608 87 I HA 0.666 4.836 4.170 -0.000 0.000 0.295 87 I C -1.363 174.828 176.117 0.123 0.000 1.049 87 I CA -0.270 61.074 61.300 0.072 0.000 1.063 87 I CB 2.247 40.236 38.000 -0.018 0.000 1.248 87 I HN 0.602 nan 8.210 nan 0.000 0.424 88 D N 3.908 124.366 120.400 0.098 0.000 2.547 88 D HA 0.213 4.853 4.640 -0.000 0.000 0.231 88 D C 0.219 176.568 176.300 0.083 0.000 1.099 88 D CA -0.286 53.791 54.000 0.129 0.000 0.901 88 D CB 1.997 42.941 40.800 0.239 0.000 1.478 88 D HN 0.639 nan 8.370 nan 0.000 0.471 89 D N 0.940 121.429 120.400 0.149 0.000 2.178 89 D HA -0.033 4.607 4.640 -0.000 0.000 0.202 89 D C 0.853 177.282 176.300 0.214 0.000 0.974 89 D CA 1.001 55.141 54.000 0.234 0.000 0.841 89 D CB 0.033 41.089 40.800 0.426 0.000 0.953 89 D HN 0.344 nan 8.370 nan 0.000 0.478 90 L N -3.694 117.614 121.223 0.141 0.000 2.801 90 L HA 0.688 5.028 4.340 -0.000 0.000 0.264 90 L C -1.491 175.400 176.870 0.035 0.000 1.086 90 L CA -1.426 53.470 54.840 0.093 0.000 0.920 90 L CB 2.375 44.488 42.059 0.090 0.000 1.529 90 L HN -0.241 nan 8.230 nan 0.000 0.399 91 V N 0.820 120.724 119.914 -0.016 0.000 2.532 91 V HA 0.415 4.535 4.120 -0.000 0.000 0.294 91 V C -0.751 175.314 176.094 -0.048 0.000 1.036 91 V CA -0.093 62.202 62.300 -0.009 0.000 0.876 91 V CB 1.315 33.122 31.823 -0.027 0.000 1.012 91 V HN 0.988 nan 8.190 nan 0.000 0.432 92 D N 3.236 123.621 120.400 -0.024 0.000 2.394 92 D HA -0.026 4.614 4.640 -0.000 0.000 0.237 92 D C 1.619 177.905 176.300 -0.023 0.000 1.028 92 D CA 1.978 55.956 54.000 -0.037 0.000 0.937 92 D CB 0.911 41.698 40.800 -0.021 0.000 1.072 92 D HN 0.696 nan 8.370 nan 0.000 0.457 93 T N -3.717 110.837 114.554 0.001 0.000 2.990 93 T HA 0.361 4.711 4.350 -0.000 0.000 0.249 93 T C 1.501 176.208 174.700 0.012 0.000 1.039 93 T CA 0.898 63.000 62.100 0.004 0.000 1.036 93 T CB 1.097 69.973 68.868 0.013 0.000 0.994 93 T HN 0.293 nan 8.240 nan 0.000 0.489 94 G N 0.432 109.249 108.800 0.028 0.000 2.141 94 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.231 94 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.231 94 G C 1.021 175.940 174.900 0.031 0.000 0.984 94 G CA 0.061 45.188 45.100 0.045 0.000 0.660 94 G HN 0.861 nan 8.290 nan 0.000 0.525 95 G N 0.421 109.237 108.800 0.026 0.000 2.433 95 G HA2 0.017 3.977 3.960 -0.000 0.000 0.216 95 G HA3 0.017 3.977 3.960 -0.000 0.000 0.216 95 G C 1.962 176.867 174.900 0.008 0.000 1.186 95 G CA 2.628 47.737 45.100 0.016 0.000 0.779 95 G HN 1.520 nan 8.290 nan 0.000 0.543 96 T N -1.005 113.561 114.554 0.020 0.000 2.904 96 T HA 0.301 4.651 4.350 -0.000 0.000 0.267 96 T C 2.530 177.210 174.700 -0.033 0.000 1.059 96 T CA 1.581 63.685 62.100 0.007 0.000 1.137 96 T CB -0.240 68.650 68.868 0.037 0.000 0.879 96 T HN 0.330 nan 8.240 nan 0.000 0.467 97 A N 1.539 124.357 122.820 -0.003 0.000 1.933 97 A HA 0.298 4.618 4.320 -0.000 0.000 0.218 97 A C 2.838 180.335 177.584 -0.146 0.000 1.175 97 A CA 1.814 53.804 52.037 -0.078 0.000 0.628 97 A CB -1.375 17.732 19.000 0.179 0.000 0.814 97 A HN 0.854 nan 8.150 nan 0.000 0.444 98 V N -0.860 119.017 119.914 -0.060 0.000 2.407 98 V HA 0.029 4.149 4.120 -0.000 0.000 0.248 98 V C 2.749 178.791 176.094 -0.086 0.000 1.055 98 V CA 2.862 65.127 62.300 -0.058 0.000 1.049 98 V CB -1.255 30.552 31.823 -0.027 0.000 0.662 98 V HN 0.576 nan 8.190 nan 0.000 0.455 99 A N -0.174 122.594 122.820 -0.088 0.000 1.930 99 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 99 A C 2.191 179.694 177.584 -0.135 0.000 1.175 99 A CA 1.668 53.649 52.037 -0.094 0.000 0.627 99 A CB -0.387 18.572 19.000 -0.068 0.000 0.815 99 A HN 0.507 nan 8.150 nan 0.000 0.443 100 I N -0.461 120.002 120.570 -0.179 0.000 2.315 100 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 100 I C 2.468 178.473 176.117 -0.186 0.000 1.117 100 I CA 1.051 62.231 61.300 -0.201 0.000 1.404 100 I CB -1.123 36.622 38.000 -0.425 0.000 1.071 100 I HN 0.253 nan 8.210 nan 0.000 0.419 101 R N 1.136 121.509 120.500 -0.211 0.000 2.083 101 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 101 R C 2.345 178.592 176.300 -0.089 0.000 1.137 101 R CA 1.883 57.911 56.100 -0.119 0.000 0.951 101 R CB -1.158 29.093 30.300 -0.081 0.000 0.851 101 R HN 0.566 nan 8.270 nan 0.000 0.434 102 E N 0.840 120.973 120.200 -0.111 0.000 2.077 102 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 102 E C 2.048 178.544 176.600 -0.175 0.000 0.989 102 E CA 1.693 58.026 56.400 -0.112 0.000 0.800 102 E CB -0.426 29.213 29.700 -0.102 0.000 0.746 102 E HN 0.375 nan 8.360 nan 0.000 0.452 103 M N -1.282 118.148 119.600 -0.283 0.000 2.123 103 M HA 0.076 4.556 4.480 -0.000 0.000 0.263 103 M C 0.129 176.027 176.300 -0.670 0.000 1.069 103 M CA 0.916 55.888 55.300 -0.546 0.000 1.133 103 M CB 0.317 32.440 32.600 -0.796 0.000 1.356 103 M HN 0.386 nan 8.290 nan 0.000 0.415 104 Y N -1.143 119.111 120.300 -0.076 0.000 2.863 104 Y HA 0.308 4.858 4.550 -0.000 0.000 0.348 104 Y C -2.040 173.847 175.900 -0.021 0.000 1.028 104 Y CA -2.532 55.538 58.100 -0.049 0.000 1.213 104 Y CB -0.222 38.206 38.460 -0.054 0.000 1.120 104 Y HN 0.028 nan 8.280 nan 0.000 0.598 105 P HA -0.090 nan 4.420 nan 0.000 0.214 105 P C 0.856 178.226 177.300 0.117 0.000 1.162 105 P CA 1.592 64.734 63.100 0.071 0.000 0.874 105 P CB 0.400 32.121 31.700 0.036 0.000 0.784 106 K N -0.548 119.933 120.400 0.135 0.000 2.525 106 K HA 0.204 4.524 4.320 -0.000 0.000 0.192 106 K C 0.776 177.511 176.600 0.224 0.000 1.029 106 K CA -0.125 56.258 56.287 0.159 0.000 1.029 106 K CB -0.210 32.374 32.500 0.141 0.000 0.814 106 K HN 0.099 nan 8.250 nan 0.000 0.503 107 A N 1.239 124.202 122.820 0.239 0.000 2.340 107 A HA 0.100 4.420 4.320 -0.000 0.000 0.268 107 A C -0.822 176.946 177.584 0.306 0.000 1.100 107 A CA -0.287 51.918 52.037 0.279 0.000 0.803 107 A CB 0.089 19.226 19.000 0.229 0.000 1.043 107 A HN 0.298 nan 8.150 nan 0.000 0.488 108 H N 1.554 120.757 119.070 0.222 0.000 2.872 108 H HA 0.395 4.951 4.556 -0.000 0.000 0.273 108 H C -1.055 174.368 175.328 0.158 0.000 1.205 108 H CA -0.447 55.715 56.048 0.190 0.000 1.342 108 H CB -0.167 29.712 29.762 0.196 0.000 1.469 108 H HN 0.450 nan 8.280 nan 0.000 0.487 109 F N 7.053 126.899 119.950 -0.172 0.000 2.445 109 F HA 0.357 4.884 4.527 -0.000 0.000 0.359 109 F C -0.664 175.008 175.800 -0.214 0.000 1.101 109 F CA -0.648 57.268 58.000 -0.140 0.000 1.177 109 F CB -0.060 38.906 39.000 -0.056 0.000 1.110 109 F HN 0.318 nan 8.300 nan 0.000 0.522 110 V N 2.622 122.208 119.914 -0.546 0.000 3.078 110 V HA 0.948 5.068 4.120 -0.000 0.000 0.311 110 V C -0.592 175.174 176.094 -0.546 0.000 1.138 110 V CA -0.272 61.717 62.300 -0.519 0.000 1.007 110 V CB 1.468 33.142 31.823 -0.248 0.000 1.045 110 V HN 0.936 nan 8.190 nan 0.000 0.432 111 T N -0.435 113.899 114.554 -0.366 0.000 2.841 111 T HA 0.632 4.982 4.350 -0.000 0.000 0.296 111 T C 0.371 174.991 174.700 -0.133 0.000 1.166 111 T CA -0.674 61.287 62.100 -0.232 0.000 1.007 111 T CB 1.822 70.547 68.868 -0.238 0.000 1.253 111 T HN 0.499 nan 8.240 nan 0.000 0.511 112 I N -0.706 119.786 120.570 -0.130 0.000 2.385 112 I HA 0.275 4.445 4.170 -0.000 0.000 0.244 112 I C 0.504 176.352 176.117 -0.448 0.000 1.089 112 I CA 0.672 61.781 61.300 -0.318 0.000 1.410 112 I CB -0.717 37.023 38.000 -0.434 0.000 1.117 112 I HN 0.527 nan 8.210 nan 0.000 0.429 113 F N 0.439 120.364 119.950 -0.041 0.000 2.440 113 F HA 0.664 5.191 4.527 -0.000 0.000 0.328 113 F C 0.219 175.920 175.800 -0.165 0.000 1.070 113 F CA -0.864 57.079 58.000 -0.095 0.000 1.011 113 F CB 1.281 40.191 39.000 -0.150 0.000 1.226 113 F HN -0.073 nan 8.300 nan 0.000 0.491 114 A N 1.991 124.769 122.820 -0.070 0.000 2.465 114 A HA 0.584 4.904 4.320 -0.000 0.000 0.292 114 A C -1.069 176.338 177.584 -0.295 0.000 1.041 114 A CA -1.006 50.818 52.037 -0.354 0.000 0.718 114 A CB 1.118 19.506 19.000 -1.020 0.000 1.266 114 A HN 0.728 nan 8.150 nan 0.000 0.403 115 K N 2.668 122.940 120.400 -0.214 0.000 2.087 115 K HA 0.421 4.741 4.320 -0.000 0.000 0.255 115 K C -1.847 174.659 176.600 -0.157 0.000 0.988 115 K CA -1.974 54.218 56.287 -0.158 0.000 0.915 115 K CB 1.134 33.567 32.500 -0.112 0.000 1.043 115 K HN 0.278 nan 8.250 nan 0.000 0.457 116 P HA -0.268 nan 4.420 nan 0.000 0.216 116 P C 0.870 178.128 177.300 -0.069 0.000 1.157 116 P CA 1.573 64.624 63.100 -0.082 0.000 0.880 116 P CB 0.112 31.782 31.700 -0.050 0.000 0.791 117 A N -0.646 122.141 122.820 -0.056 0.000 1.933 117 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 117 A C 2.336 179.896 177.584 -0.040 0.000 1.175 117 A CA 1.972 53.987 52.037 -0.037 0.000 0.628 117 A CB -1.602 17.384 19.000 -0.024 0.000 0.814 117 A HN 0.334 nan 8.150 nan 0.000 0.444 118 G N -1.700 107.063 108.800 -0.062 0.000 3.020 118 G HA2 0.093 4.053 3.960 -0.000 0.000 0.217 118 G HA3 0.093 4.053 3.960 -0.000 0.000 0.217 118 G C 1.369 176.212 174.900 -0.096 0.000 1.144 118 G CA 0.523 45.592 45.100 -0.052 0.000 0.760 118 G HN 0.490 nan 8.290 nan 0.000 0.548 119 R N 1.079 121.482 120.500 -0.161 0.000 2.115 119 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 119 R C -0.326 175.907 176.300 -0.111 0.000 1.133 119 R CA 2.127 58.079 56.100 -0.247 0.000 0.935 119 R CB -0.734 29.424 30.300 -0.237 0.000 0.853 119 R HN 0.258 nan 8.270 nan 0.000 0.433 120 P HA -0.111 nan 4.420 nan 0.000 0.225 120 P C 0.613 177.930 177.300 0.028 0.000 1.148 120 P CA 1.126 64.229 63.100 0.005 0.000 0.779 120 P CB 0.025 31.729 31.700 0.007 0.000 0.780 121 L N -1.344 119.899 121.223 0.033 0.000 2.599 121 L HA 0.051 4.391 4.340 -0.000 0.000 0.230 121 L C 0.883 177.855 176.870 0.171 0.000 1.141 121 L CA -0.037 54.858 54.840 0.092 0.000 0.877 121 L CB -0.268 41.852 42.059 0.101 0.000 1.009 121 L HN -0.086 nan 8.230 nan 0.000 0.447 122 V N -5.647 114.312 119.914 0.076 0.000 2.715 122 V HA 0.383 4.503 4.120 -0.000 0.000 0.310 122 V C 0.417 176.507 176.094 -0.007 0.000 1.054 122 V CA -0.820 61.484 62.300 0.007 0.000 0.928 122 V CB 1.979 33.666 31.823 -0.226 0.000 1.007 122 V HN -0.068 nan 8.190 nan 0.000 0.437 123 D N 1.158 121.507 120.400 -0.084 0.000 2.224 123 D HA 0.106 4.746 4.640 -0.000 0.000 0.205 123 D C 0.131 176.387 176.300 -0.073 0.000 0.965 123 D CA 1.696 55.628 54.000 -0.113 0.000 0.852 123 D CB 0.369 40.934 40.800 -0.391 0.000 0.947 123 D HN 0.845 nan 8.370 nan 0.000 0.494 124 D N -1.822 118.518 120.400 -0.100 0.000 2.706 124 D HA 0.205 4.845 4.640 -0.000 0.000 0.227 124 D C -1.501 174.809 176.300 0.017 0.000 1.233 124 D CA -0.672 53.319 54.000 -0.016 0.000 0.768 124 D CB 0.983 41.783 40.800 -0.000 0.000 1.490 124 D HN -0.059 nan 8.370 nan 0.000 0.458 125 Y N -0.196 120.018 120.300 -0.144 0.000 2.744 125 Y HA 0.669 5.219 4.550 -0.000 0.000 0.330 125 Y C -0.739 175.068 175.900 -0.156 0.000 1.263 125 Y CA -0.811 57.185 58.100 -0.174 0.000 1.065 125 Y CB 0.245 38.600 38.460 -0.175 0.000 1.306 125 Y HN 0.066 nan 8.280 nan 0.000 0.459 126 V N -0.273 119.524 119.914 -0.195 0.000 2.840 126 V HA 0.225 4.345 4.120 -0.000 0.000 0.234 126 V C -0.105 175.829 176.094 -0.267 0.000 1.159 126 V CA 0.428 62.546 62.300 -0.303 0.000 1.194 126 V CB 0.714 32.380 31.823 -0.261 0.000 0.971 126 V HN 0.559 nan 8.190 nan 0.000 0.494 127 V N 1.429 121.231 119.914 -0.187 0.000 2.483 127 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 127 V C -0.849 175.335 176.094 0.150 0.000 1.035 127 V CA -0.722 61.519 62.300 -0.097 0.000 0.896 127 V CB 1.637 33.306 31.823 -0.258 0.000 0.986 127 V HN 0.351 nan 8.190 nan 0.000 0.447 128 D N 4.396 124.868 120.400 0.120 0.000 2.277 128 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 128 D C -0.674 175.587 176.300 -0.065 0.000 1.134 128 D CA -0.043 54.009 54.000 0.087 0.000 0.863 128 D CB 1.838 42.697 40.800 0.098 0.000 1.143 128 D HN 0.174 nan 8.370 nan 0.000 0.458 129 I N 3.296 123.795 120.570 -0.119 0.000 2.545 129 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 129 I C -2.317 173.711 176.117 -0.148 0.000 1.040 129 I CA -2.443 58.727 61.300 -0.217 0.000 1.068 129 I CB 1.741 39.549 38.000 -0.319 0.000 1.251 129 I HN -0.076 nan 8.210 nan 0.000 0.424 130 P HA 0.103 nan 4.420 nan 0.000 0.269 130 P C 0.532 177.792 177.300 -0.067 0.000 1.215 130 P CA -0.062 62.994 63.100 -0.073 0.000 0.780 130 P CB 0.826 32.497 31.700 -0.048 0.000 0.898 131 Q N 2.060 121.834 119.800 -0.045 0.000 2.170 131 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 131 Q C 1.117 177.113 176.000 -0.006 0.000 0.976 131 Q CA 1.940 57.725 55.803 -0.031 0.000 0.858 131 Q CB -0.488 28.238 28.738 -0.021 0.000 0.907 131 Q HN 0.493 nan 8.270 nan 0.000 0.433 132 D N -1.868 118.533 120.400 0.002 0.000 2.328 132 D HA -0.001 4.639 4.640 -0.000 0.000 0.221 132 D C -0.432 175.896 176.300 0.048 0.000 1.072 132 D CA 0.081 54.097 54.000 0.027 0.000 0.850 132 D CB -0.022 40.790 40.800 0.019 0.000 0.922 132 D HN -0.055 nan 8.370 nan 0.000 0.516 133 T N 1.198 115.766 114.554 0.023 0.000 2.799 133 T HA 0.123 4.473 4.350 -0.000 0.000 0.286 133 T C -0.646 174.091 174.700 0.062 0.000 0.973 133 T CA -0.764 61.359 62.100 0.038 0.000 1.035 133 T CB 1.358 70.210 68.868 -0.027 0.000 0.932 133 T HN 0.183 nan 8.240 nan 0.000 0.469 134 W N 6.035 127.301 121.300 -0.058 0.000 2.335 134 W HA 0.428 5.088 4.660 -0.000 0.000 0.306 134 W C -1.199 175.267 176.519 -0.088 0.000 1.216 134 W CA -0.997 56.305 57.345 -0.071 0.000 1.237 134 W CB 0.268 29.694 29.460 -0.057 0.000 1.243 134 W HN 0.556 nan 8.180 nan 0.000 0.493 135 I N 5.432 125.534 120.570 -0.781 0.000 2.322 135 I HA -0.038 4.132 4.170 -0.000 0.000 0.292 135 I C 0.130 175.775 176.117 -0.787 0.000 1.060 135 I CA 0.056 60.949 61.300 -0.679 0.000 1.309 135 I CB 0.806 38.336 38.000 -0.784 0.000 1.415 135 I HN 0.337 nan 8.210 nan 0.000 0.492 136 E N 6.617 126.566 120.200 -0.418 0.000 2.044 136 E HA 0.123 4.473 4.350 -0.000 0.000 0.282 136 E C -0.574 175.752 176.600 -0.457 0.000 1.031 136 E CA -0.441 55.783 56.400 -0.294 0.000 0.824 136 E CB 0.450 30.094 29.700 -0.093 0.000 1.076 136 E HN 0.312 nan 8.360 nan 0.000 0.395 137 Q N 4.314 123.731 119.800 -0.639 0.000 2.340 137 Q HA 0.122 4.462 4.340 -0.000 0.000 0.249 137 Q C -1.698 173.663 176.000 -1.065 0.000 0.957 137 Q CA -1.823 53.348 55.803 -1.053 0.000 0.882 137 Q CB 0.487 28.185 28.738 -1.733 0.000 1.235 137 Q HN 0.398 nan 8.270 nan 0.000 0.439 138 P HA -0.171 nan 4.420 nan 0.000 0.216 138 P C 0.800 177.580 177.300 -0.866 0.000 1.150 138 P CA 1.559 63.932 63.100 -1.212 0.000 0.843 138 P CB -0.140 30.355 31.700 -2.007 0.000 0.787 139 W N -0.929 120.055 121.300 -0.527 0.000 2.825 139 W HA 0.072 4.732 4.660 -0.000 0.000 0.243 139 W C 0.525 177.047 176.519 0.005 0.000 1.293 139 W CA 0.495 57.797 57.345 -0.073 0.000 1.403 139 W CB -1.392 28.098 29.460 0.050 0.000 1.134 139 W HN -0.119 nan 8.180 nan 0.000 0.666 140 D N 0.308 120.643 120.400 -0.108 0.000 2.369 140 D HA 0.139 4.779 4.640 -0.000 0.000 0.211 140 D C 0.748 177.040 176.300 -0.013 0.000 1.077 140 D CA 0.507 54.508 54.000 0.002 0.000 0.842 140 D CB 0.040 40.816 40.800 -0.041 0.000 0.947 140 D HN 0.231 nan 8.370 nan 0.000 0.509 141 M N -0.697 118.868 119.600 -0.058 0.000 2.852 141 M HA 0.641 5.121 4.480 -0.000 0.000 0.301 141 M C 0.186 176.520 176.300 0.056 0.000 1.229 141 M CA -0.784 54.500 55.300 -0.028 0.000 0.832 141 M CB 2.792 35.330 32.600 -0.104 0.000 1.726 141 M HN -0.140 nan 8.290 nan 0.000 0.497 142 G N -0.132 108.703 108.800 0.058 0.000 2.579 142 G HA2 0.512 4.472 3.960 -0.000 0.000 0.292 142 G HA3 0.512 4.472 3.960 -0.000 0.000 0.292 142 G C -1.546 173.399 174.900 0.074 0.000 1.484 142 G CA -0.828 44.332 45.100 0.100 0.000 0.813 142 G HN 0.755 nan 8.290 nan 0.000 0.515 143 V N -0.379 119.587 119.914 0.086 0.000 2.387 143 V HA 0.694 4.814 4.120 -0.000 0.000 0.260 143 V C 0.586 176.722 176.094 0.069 0.000 1.054 143 V CA -0.416 61.923 62.300 0.066 0.000 0.967 143 V CB -0.091 31.773 31.823 0.068 0.000 1.036 143 V HN 1.468 nan 8.190 nan 0.000 0.481 144 V N 2.118 122.069 119.914 0.063 0.000 3.141 144 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 144 V C -0.270 175.890 176.094 0.110 0.000 1.157 144 V CA -1.176 61.181 62.300 0.094 0.000 1.041 144 V CB 1.869 33.746 31.823 0.089 0.000 1.071 144 V HN 0.756 nan 8.190 nan 0.000 0.441 145 F N 2.009 121.967 119.950 0.012 0.000 2.572 145 F HA 0.558 5.085 4.527 0.000 0.000 0.370 145 F C -0.110 175.694 175.800 0.006 0.000 1.103 145 F CA 0.363 58.368 58.000 0.009 0.000 1.286 145 F CB 0.681 39.686 39.000 0.008 0.000 1.105 145 F HN 0.415 nan 8.300 nan 0.000 0.583 146 V N 7.754 127.191 119.914 -0.795 0.000 2.409 146 V HA 0.297 4.417 4.120 -0.000 0.000 0.290 146 V C -2.057 173.505 176.094 -0.887 0.000 1.017 146 V CA -1.705 60.248 62.300 -0.579 0.000 0.841 146 V CB 1.326 32.972 31.823 -0.294 0.000 1.003 146 V HN 0.692 nan 8.190 nan 0.000 0.426 147 P HA 0.232 nan 4.420 nan 0.000 0.267 147 P C -2.528 174.651 177.300 -0.203 0.000 1.200 147 P CA -0.728 62.186 63.100 -0.309 0.000 0.772 147 P CB -0.258 31.441 31.700 -0.003 0.000 0.855 148 P HA 0.120 nan 4.420 nan 0.000 0.268 148 P C 0.938 178.211 177.300 -0.045 0.000 1.205 148 P CA 0.054 63.114 63.100 -0.066 0.000 0.771 148 P CB 0.284 31.975 31.700 -0.015 0.000 0.858 149 I N -0.128 120.415 120.570 -0.045 0.000 2.657 149 I HA -0.177 3.993 4.170 -0.000 0.000 0.261 149 I C 0.889 176.996 176.117 -0.017 0.000 1.212 149 I CA 1.333 62.614 61.300 -0.032 0.000 1.453 149 I CB -0.360 37.621 38.000 -0.031 0.000 1.092 149 I HN 0.392 nan 8.210 nan 0.000 0.452 150 S N -0.731 114.963 115.700 -0.011 0.000 2.536 150 S HA 0.536 5.006 4.470 -0.000 0.000 0.287 150 S C 0.387 174.992 174.600 0.008 0.000 1.101 150 S CA -0.449 57.750 58.200 -0.001 0.000 0.950 150 S CB 1.788 64.987 63.200 -0.002 0.000 1.056 150 S HN 0.152 nan 8.310 nan 0.000 0.481 151 G N 1.170 109.977 108.800 0.012 0.000 3.262 151 G HA2 0.110 4.070 3.960 -0.000 0.000 0.228 151 G HA3 0.110 4.070 3.960 -0.000 0.000 0.228 151 G C 0.535 175.445 174.900 0.017 0.000 1.197 151 G CA -0.510 44.601 45.100 0.020 0.000 0.819 151 G HN 0.834 nan 8.290 nan 0.000 0.531 152 R N 0.000 120.507 120.500 0.012 0.000 2.786 152 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 152 R CA 0.000 56.106 56.100 0.011 0.000 0.921 152 R CB 0.000 30.304 30.300 0.007 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535