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 1kex_1_A DATA FIRST_RESID 1 DATA SEQUENCE FKcMEALGME SGEIHSDQIT ASSQYSTNWS AERSRLNYPE NGWTPGEDSY DATA SEQUENCE REWIQVDLGL LRFVTAVGTQ GAISKETKKK YYVKTYKIDV SSNGEDWITI DATA SEQUENCE KEGNKPVLFQ GNTNPTDVVV AVFPKPLITR FVRIKPATWE TGISMRFEVY DATA SEQUENCE GcKIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.778 175.800 -0.037 0.000 0.967 1 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 2 K N 0.312 120.468 120.400 -0.407 0.000 10.951 2 K HA -0.371 3.956 4.320 0.012 0.000 0.527 2 K C -0.167 176.319 176.600 -0.191 0.000 0.394 2 K CA 2.387 58.407 56.287 -0.446 0.000 1.929 2 K CB -1.329 30.846 32.500 -0.541 0.000 0.787 2 K HN 0.563 nan 8.250 nan 0.000 1.223 3 c N 1.436 119.961 118.600 -0.125 0.000 3.493 3 c HA 0.576 5.153 4.570 0.012 0.000 0.228 3 c C -0.397 173.685 174.090 -0.014 0.000 1.227 3 c CA -0.444 55.843 56.329 -0.072 0.000 1.291 3 c CB -0.356 42.071 42.510 -0.139 0.000 1.820 3 c HN 0.460 nan 8.230 nan 0.000 0.547 4 M N 1.157 120.771 119.600 0.025 0.000 4.590 4 M HA 0.425 4.912 4.480 0.012 0.000 0.545 4 M C -0.932 175.450 176.300 0.137 0.000 2.120 4 M CA -0.011 55.320 55.300 0.052 0.000 0.513 4 M CB -0.132 32.440 32.600 -0.046 0.000 1.450 4 M HN 0.393 nan 8.290 nan 0.000 0.599 5 E N 1.911 122.202 120.200 0.153 0.000 2.331 5 E HA 0.647 5.004 4.350 0.012 0.000 0.272 5 E C 0.166 176.905 176.600 0.233 0.000 1.036 5 E CA -0.443 56.058 56.400 0.169 0.000 0.864 5 E CB 1.396 31.153 29.700 0.095 0.000 1.035 5 E HN 0.522 nan 8.360 nan 0.000 0.408 6 A N 3.019 125.974 122.820 0.225 0.000 2.511 6 A HA 0.059 4.386 4.320 0.012 0.000 0.242 6 A C 0.660 178.213 177.584 -0.052 0.000 1.069 6 A CA -0.131 51.910 52.037 0.006 0.000 0.763 6 A CB -0.010 18.998 19.000 0.014 0.000 1.001 6 A HN 0.737 nan 8.150 nan 0.000 0.498 7 L N 1.947 123.089 121.223 -0.135 0.000 2.592 7 L HA 0.277 4.624 4.340 0.012 0.000 0.227 7 L C 1.563 178.381 176.870 -0.087 0.000 1.127 7 L CA 0.848 55.639 54.840 -0.083 0.000 0.884 7 L CB -0.010 42.002 42.059 -0.077 0.000 1.065 7 L HN 1.070 nan 8.230 nan 0.000 0.457 8 G N -2.088 106.647 108.800 -0.109 0.000 2.559 8 G HA2 -0.185 3.782 3.960 0.012 0.000 0.202 8 G HA3 -0.185 3.782 3.960 0.012 0.000 0.202 8 G C 0.847 175.682 174.900 -0.109 0.000 0.992 8 G CA -0.268 44.781 45.100 -0.085 0.000 0.764 8 G HN -0.104 nan 8.290 nan 0.000 0.525 9 M N 0.735 120.227 119.600 -0.180 0.000 2.077 9 M HA 0.081 4.568 4.480 0.012 0.000 0.261 9 M C 1.991 178.204 176.300 -0.145 0.000 1.070 9 M CA 1.930 57.091 55.300 -0.231 0.000 1.125 9 M CB -1.013 31.328 32.600 -0.431 0.000 1.339 9 M HN 0.420 nan 8.290 nan 0.000 0.409 10 E N 0.157 120.286 120.200 -0.118 0.000 2.208 10 E HA -0.115 4.242 4.350 0.012 0.000 0.193 10 E C 1.842 178.424 176.600 -0.031 0.000 0.988 10 E CA 1.315 57.681 56.400 -0.057 0.000 0.828 10 E CB 0.234 29.914 29.700 -0.034 0.000 0.763 10 E HN 0.525 nan 8.360 nan 0.000 0.478 11 S N -1.725 113.956 115.700 -0.033 0.000 2.503 11 S HA 0.174 4.651 4.470 0.012 0.000 0.217 11 S C 1.586 176.184 174.600 -0.005 0.000 0.999 11 S CA 0.514 58.705 58.200 -0.014 0.000 0.914 11 S CB 0.728 63.922 63.200 -0.010 0.000 0.782 11 S HN 0.379 nan 8.310 nan 0.000 0.520 12 G N 1.375 110.172 108.800 -0.004 0.000 2.175 12 G HA2 -0.320 3.647 3.960 0.012 0.000 0.244 12 G HA3 -0.320 3.647 3.960 0.012 0.000 0.244 12 G C 0.540 175.481 174.900 0.069 0.000 0.982 12 G CA 0.475 45.588 45.100 0.023 0.000 0.641 12 G HN 0.572 nan 8.290 nan 0.000 0.527 13 E N -0.331 119.891 120.200 0.036 0.000 2.268 13 E HA 0.085 4.442 4.350 0.012 0.000 0.195 13 E C 1.010 177.625 176.600 0.025 0.000 0.995 13 E CA 0.216 56.643 56.400 0.045 0.000 0.836 13 E CB -0.048 29.651 29.700 -0.001 0.000 0.763 13 E HN 0.636 nan 8.360 nan 0.000 0.491 14 I N 1.818 122.389 120.570 0.002 0.000 2.312 14 I HA 0.099 4.276 4.170 0.012 0.000 0.291 14 I C 0.050 176.217 176.117 0.084 0.000 1.031 14 I CA -0.308 60.971 61.300 -0.035 0.000 1.293 14 I CB 0.775 38.731 38.000 -0.073 0.000 1.403 14 I HN 0.111 nan 8.210 nan 0.000 0.484 15 H N 4.082 123.127 119.070 -0.042 0.000 2.690 15 H HA 0.092 4.655 4.556 0.012 0.000 0.365 15 H C 1.031 176.342 175.328 -0.028 0.000 1.142 15 H CA -0.628 55.402 56.048 -0.030 0.000 1.417 15 H CB 1.083 30.833 29.762 -0.021 0.000 1.446 15 H HN 0.593 nan 8.280 nan 0.000 0.599 16 S N 0.973 116.731 115.700 0.097 0.000 2.419 16 S HA -0.175 4.302 4.470 0.012 0.000 0.233 16 S C 1.422 176.052 174.600 0.050 0.000 1.016 16 S CA 1.529 59.753 58.200 0.039 0.000 0.974 16 S CB -0.236 62.971 63.200 0.012 0.000 0.786 16 S HN 0.741 nan 8.310 nan 0.000 0.492 17 D N 0.983 121.431 120.400 0.079 0.000 2.378 17 D HA -0.091 4.556 4.640 0.012 0.000 0.227 17 D C 1.327 177.670 176.300 0.072 0.000 1.012 17 D CA 0.522 54.565 54.000 0.072 0.000 0.905 17 D CB -0.400 40.446 40.800 0.075 0.000 0.895 17 D HN 0.384 nan 8.370 nan 0.000 0.532 18 Q N -0.403 119.433 119.800 0.060 0.000 2.356 18 Q HA 0.277 4.624 4.340 0.012 0.000 0.205 18 Q C 0.193 176.235 176.000 0.070 0.000 0.901 18 Q CA 0.096 55.922 55.803 0.039 0.000 0.938 18 Q CB 0.804 29.528 28.738 -0.025 0.000 1.081 18 Q HN 0.380 nan 8.270 nan 0.000 0.517 19 I N 1.788 122.395 120.570 0.063 0.000 2.312 19 I HA 0.225 4.402 4.170 0.012 0.000 0.290 19 I C 0.014 176.166 176.117 0.059 0.000 1.008 19 I CA -0.417 60.924 61.300 0.069 0.000 1.226 19 I CB 1.225 39.234 38.000 0.014 0.000 1.371 19 I HN -0.052 nan 8.210 nan 0.000 0.468 20 T N 2.574 117.185 114.554 0.095 0.000 2.865 20 T HA 0.932 5.289 4.350 0.012 0.000 0.294 20 T C -0.656 174.032 174.700 -0.020 0.000 1.119 20 T CA -0.873 61.270 62.100 0.071 0.000 1.007 20 T CB 2.388 71.367 68.868 0.186 0.000 1.225 20 T HN 0.666 nan 8.240 nan 0.000 0.515 21 A N 0.467 123.148 122.820 -0.231 0.000 2.593 21 A HA 0.764 5.091 4.320 0.012 0.000 0.290 21 A C 1.151 178.070 177.584 -1.109 0.000 1.126 21 A CA -0.154 51.460 52.037 -0.704 0.000 0.695 21 A CB 0.974 19.561 19.000 -0.689 0.000 1.290 21 A HN 1.434 nan 8.150 nan 0.000 0.414 22 S N 0.146 114.816 115.700 -1.717 0.000 2.368 22 S HA 0.100 4.577 4.470 0.012 0.000 0.225 22 S C 0.897 175.204 174.600 -0.488 0.000 1.030 22 S CA 1.505 58.891 58.200 -1.357 0.000 0.999 22 S CB -0.656 61.781 63.200 -1.272 0.000 0.844 22 S HN 2.318 nan 8.310 nan 0.000 0.459 23 S N 0.032 115.585 115.700 -0.245 0.000 2.611 23 S HA 0.555 5.032 4.470 0.012 0.000 0.268 23 S C -1.705 172.966 174.600 0.118 0.000 1.156 23 S CA -1.159 57.000 58.200 -0.068 0.000 0.817 23 S CB 1.516 64.666 63.200 -0.084 0.000 1.122 23 S HN 0.687 nan 8.310 nan 0.000 0.466 24 Q N 0.142 119.989 119.800 0.078 0.000 2.423 24 Q HA 0.492 4.839 4.340 0.012 0.000 0.278 24 Q C -0.502 175.521 176.000 0.038 0.000 1.097 24 Q CA -1.066 54.818 55.803 0.135 0.000 0.809 24 Q CB 1.157 30.014 28.738 0.200 0.000 1.391 24 Q HN 0.681 nan 8.270 nan 0.000 0.428 25 Y N 1.813 122.053 120.300 -0.100 0.000 2.242 25 Y HA -0.059 4.497 4.550 0.009 0.000 0.291 25 Y C 0.479 176.365 175.900 -0.023 0.000 1.137 25 Y CA 1.786 59.802 58.100 -0.140 0.000 1.181 25 Y CB 0.554 38.830 38.460 -0.307 0.000 0.989 25 Y HN 0.887 nan 8.280 nan 0.000 0.527 26 S N -3.448 112.314 115.700 0.104 0.000 2.656 26 S HA 0.120 4.597 4.470 0.012 0.000 0.265 26 S C 0.586 175.263 174.600 0.129 0.000 1.132 26 S CA -0.258 57.977 58.200 0.058 0.000 0.819 26 S CB 0.501 63.762 63.200 0.101 0.000 1.119 26 S HN 0.207 nan 8.310 nan 0.000 0.476 27 T N -0.695 113.903 114.554 0.073 0.000 3.007 27 T HA 0.024 4.381 4.350 0.012 0.000 0.270 27 T C 1.003 175.721 174.700 0.031 0.000 1.107 27 T CA 1.352 63.482 62.100 0.049 0.000 1.118 27 T CB -0.797 68.085 68.868 0.023 0.000 0.889 27 T HN 0.487 nan 8.240 nan 0.000 0.506 28 N N 0.059 118.794 118.700 0.059 0.000 2.515 28 N HA 0.093 4.840 4.740 0.012 0.000 0.185 28 N C -0.449 174.782 175.510 -0.465 0.000 1.109 28 N CA 0.384 53.358 53.050 -0.126 0.000 0.903 28 N CB -0.117 38.338 38.487 -0.054 0.000 0.969 28 N HN 0.677 nan 8.380 nan 0.000 0.450 29 W N 0.516 121.831 121.300 0.026 0.000 1.641 29 W HA 0.266 4.932 4.660 0.011 0.000 0.294 29 W C 0.190 176.735 176.519 0.044 0.000 0.886 29 W CA -0.567 56.773 57.345 -0.008 0.000 2.194 29 W CB -0.326 29.094 29.460 -0.066 0.000 1.139 29 W HN -0.171 nan 8.180 nan 0.000 0.502 30 S N 0.107 115.894 115.700 0.144 0.000 2.600 30 S HA 0.502 4.980 4.470 0.012 0.000 0.265 30 S C 1.530 176.248 174.600 0.197 0.000 1.325 30 S CA 0.086 58.383 58.200 0.163 0.000 1.002 30 S CB 1.690 64.920 63.200 0.049 0.000 0.921 30 S HN 0.240 nan 8.310 nan 0.000 0.554 31 A N 1.184 124.105 122.820 0.168 0.000 1.948 31 A HA -0.188 4.139 4.320 0.012 0.000 0.220 31 A C 2.172 179.727 177.584 -0.049 0.000 1.177 31 A CA 1.776 53.811 52.037 -0.002 0.000 0.636 31 A CB -1.207 17.722 19.000 -0.118 0.000 0.815 31 A HN 1.039 nan 8.150 nan 0.000 0.449 32 E N -0.181 119.973 120.200 -0.077 0.000 2.409 32 E HA -0.160 4.197 4.350 0.012 0.000 0.198 32 E C 1.489 177.870 176.600 -0.366 0.000 1.024 32 E CA 0.718 57.028 56.400 -0.150 0.000 0.861 32 E CB -0.264 29.374 29.700 -0.104 0.000 0.788 32 E HN 0.633 nan 8.360 nan 0.000 0.521 33 R N 1.071 121.305 120.500 -0.444 0.000 2.319 33 R HA 0.053 4.400 4.340 0.012 0.000 0.204 33 R C 1.730 177.767 176.300 -0.438 0.000 0.954 33 R CA 0.707 56.248 56.100 -0.932 0.000 1.066 33 R CB 0.156 30.050 30.300 -0.676 0.000 0.991 33 R HN 0.235 nan 8.270 nan 0.000 0.486 34 S N 0.104 115.704 115.700 -0.167 0.000 2.603 34 S HA 0.068 4.545 4.470 0.012 0.000 0.220 34 S C 0.639 175.147 174.600 -0.154 0.000 0.967 34 S CA -0.342 57.862 58.200 0.008 0.000 0.920 34 S CB 0.052 63.365 63.200 0.189 0.000 0.773 34 S HN 0.141 nan 8.310 nan 0.000 0.529 35 R N 0.934 121.329 120.500 -0.175 0.000 2.522 35 R HA 0.217 4.564 4.340 0.012 0.000 0.284 35 R C -0.236 176.039 176.300 -0.041 0.000 1.032 35 R CA -0.541 55.467 56.100 -0.154 0.000 1.049 35 R CB 0.162 30.463 30.300 0.002 0.000 0.956 35 R HN 0.271 nan 8.270 nan 0.000 0.422 36 L N 3.554 124.711 121.223 -0.109 0.000 2.615 36 L HA -0.169 4.178 4.340 0.012 0.000 0.284 36 L C 0.238 177.134 176.870 0.042 0.000 1.237 36 L CA 1.311 56.145 54.840 -0.010 0.000 0.905 36 L CB -0.252 41.793 42.059 -0.023 0.000 1.149 36 L HN 0.814 nan 8.230 nan 0.000 0.499 37 N N 1.208 119.952 118.700 0.073 0.000 2.753 37 N HA -0.337 4.410 4.740 0.012 0.000 0.251 37 N C -0.594 174.957 175.510 0.069 0.000 1.097 37 N CA 0.812 53.900 53.050 0.064 0.000 0.786 37 N CB -1.478 37.028 38.487 0.032 0.000 1.137 37 N HN 0.585 nan 8.380 nan 0.000 0.566 38 Y N 2.071 122.361 120.300 -0.016 0.000 2.811 38 Y HA 0.017 4.574 4.550 0.011 0.000 0.334 38 Y C -0.972 174.913 175.900 -0.025 0.000 1.247 38 Y CA -0.723 57.360 58.100 -0.029 0.000 1.526 38 Y CB 0.773 39.213 38.460 -0.033 0.000 1.284 38 Y HN 0.024 nan 8.280 nan 0.000 0.586 39 P HA -0.056 nan 4.420 nan 0.000 0.231 39 P C -1.052 176.186 177.300 -0.103 0.000 1.168 39 P CA 1.071 64.051 63.100 -0.200 0.000 0.779 39 P CB 0.481 32.030 31.700 -0.251 0.000 0.844 40 E N 0.755 120.932 120.200 -0.039 0.000 2.255 40 E HA 0.242 4.600 4.350 0.012 0.000 0.256 40 E C -0.271 176.332 176.600 0.004 0.000 0.887 40 E CA -0.800 55.604 56.400 0.006 0.000 0.782 40 E CB 1.056 30.742 29.700 -0.024 0.000 1.214 40 E HN -0.103 nan 8.360 nan 0.000 0.417 41 N N 1.209 119.810 118.700 -0.164 0.000 1.243 41 N HA -0.232 4.515 4.740 0.012 0.000 0.121 41 N C 0.143 175.541 175.510 -0.185 0.000 0.850 41 N CA 1.486 54.240 53.050 -0.494 0.000 0.883 41 N CB -1.038 36.607 38.487 -1.404 0.000 1.027 41 N HN 0.762 nan 8.380 nan 0.000 0.616 42 G N -2.230 106.415 108.800 -0.258 0.000 2.494 42 G HA2 0.391 4.358 3.960 0.012 0.000 0.308 42 G HA3 0.391 4.358 3.960 0.012 0.000 0.308 42 G C -2.157 172.858 174.900 0.192 0.000 1.263 42 G CA -0.127 45.009 45.100 0.060 0.000 0.840 42 G HN 0.648 nan 8.290 nan 0.000 0.479 43 W N 1.424 122.786 121.300 0.103 0.000 2.316 43 W HA 0.715 5.383 4.660 0.012 0.000 0.311 43 W C -0.580 176.038 176.519 0.165 0.000 1.217 43 W CA -0.164 57.253 57.345 0.119 0.000 1.199 43 W CB 1.392 30.889 29.460 0.062 0.000 1.202 43 W HN 0.432 nan 8.180 nan 0.000 0.528 44 T N 9.309 123.480 114.554 -0.638 0.000 2.928 44 T HA 0.315 4.672 4.350 0.012 0.000 0.296 44 T C -2.408 171.620 174.700 -1.119 0.000 1.000 44 T CA -1.107 60.346 62.100 -1.079 0.000 0.989 44 T CB 1.988 70.307 68.868 -0.916 0.000 1.005 44 T HN 0.256 nan 8.240 nan 0.000 0.442 45 P HA 0.166 nan 4.420 nan 0.000 0.275 45 P C 1.000 178.131 177.300 -0.282 0.000 1.270 45 P CA -0.165 62.586 63.100 -0.583 0.000 0.791 45 P CB 0.581 31.988 31.700 -0.489 0.000 1.089 46 G N -0.719 108.003 108.800 -0.131 0.000 2.484 46 G HA2 -0.058 3.909 3.960 0.012 0.000 0.218 46 G HA3 -0.058 3.909 3.960 0.012 0.000 0.218 46 G C 0.443 175.319 174.900 -0.040 0.000 1.130 46 G CA 0.616 45.690 45.100 -0.043 0.000 0.784 46 G HN 0.460 nan 8.290 nan 0.000 0.543 47 E N -0.141 119.970 120.200 -0.148 0.000 2.412 47 E HA 0.241 4.598 4.350 0.012 0.000 0.279 47 E C -1.849 174.585 176.600 -0.277 0.000 0.984 47 E CA -0.701 55.606 56.400 -0.155 0.000 0.788 47 E CB 1.534 31.183 29.700 -0.085 0.000 1.277 47 E HN -0.050 nan 8.360 nan 0.000 0.455 48 D N 1.297 121.530 120.400 -0.280 0.000 2.313 48 D HA 0.377 5.024 4.640 0.012 0.000 0.239 48 D C -0.217 175.957 176.300 -0.210 0.000 1.142 48 D CA 0.129 53.845 54.000 -0.473 0.000 0.847 48 D CB 1.022 41.578 40.800 -0.408 0.000 1.082 48 D HN 0.374 nan 8.370 nan 0.000 0.480 49 S N 1.805 117.340 115.700 -0.275 0.000 2.567 49 S HA 0.135 4.612 4.470 0.012 0.000 0.270 49 S C -0.049 174.660 174.600 0.182 0.000 1.152 49 S CA -0.759 57.511 58.200 0.116 0.000 0.835 49 S CB 0.528 63.783 63.200 0.092 0.000 1.115 49 S HN 0.316 nan 8.310 nan 0.000 0.459 50 Y N 1.598 122.071 120.300 0.288 0.000 2.639 50 Y HA 0.180 4.738 4.550 0.013 0.000 0.297 50 Y C 2.160 178.166 175.900 0.177 0.000 1.151 50 Y CA 1.187 59.456 58.100 0.283 0.000 1.335 50 Y CB 0.067 38.674 38.460 0.245 0.000 0.994 50 Y HN 0.648 nan 8.280 nan 0.000 0.548 51 R N -0.079 120.593 120.500 0.287 0.000 2.317 51 R HA 0.039 4.386 4.340 0.012 0.000 0.208 51 R C 0.096 176.507 176.300 0.185 0.000 0.914 51 R CA 0.055 56.289 56.100 0.223 0.000 1.060 51 R CB 0.195 30.587 30.300 0.153 0.000 1.015 51 R HN 0.170 nan 8.270 nan 0.000 0.498 52 E N 0.876 121.141 120.200 0.109 0.000 2.318 52 E HA 0.163 4.521 4.350 0.012 0.000 0.265 52 E C -0.222 176.470 176.600 0.154 0.000 1.069 52 E CA -0.119 56.290 56.400 0.015 0.000 0.893 52 E CB 1.127 30.802 29.700 -0.041 0.000 1.076 52 E HN 0.142 nan 8.360 nan 0.000 0.414 53 W N 0.725 122.101 121.300 0.126 0.000 3.153 53 W HA 0.620 5.288 4.660 0.014 0.000 0.316 53 W C -1.686 174.600 176.519 -0.388 0.000 1.255 53 W CA -0.859 56.448 57.345 -0.064 0.000 1.192 53 W CB 0.419 29.794 29.460 -0.141 0.000 1.400 53 W HN 0.446 nan 8.180 nan 0.000 0.568 54 I N 2.480 122.908 120.570 -0.238 0.000 2.647 54 I HA 0.435 4.612 4.170 0.012 0.000 0.295 54 I C -0.721 175.329 176.117 -0.112 0.000 1.078 54 I CA -0.464 60.503 61.300 -0.554 0.000 1.048 54 I CB 2.252 39.501 38.000 -1.253 0.000 1.239 54 I HN 0.565 nan 8.210 nan 0.000 0.421 55 Q N 5.858 125.701 119.800 0.072 0.000 2.501 55 Q HA 0.716 5.063 4.340 0.012 0.000 0.288 55 Q C -2.141 173.998 176.000 0.231 0.000 1.051 55 Q CA -0.894 54.995 55.803 0.143 0.000 0.788 55 Q CB 2.631 31.510 28.738 0.236 0.000 1.469 55 Q HN 0.510 nan 8.270 nan 0.000 0.416 56 V N 1.138 121.201 119.914 0.248 0.000 2.709 56 V HA 0.391 4.518 4.120 0.012 0.000 0.308 56 V C -1.799 174.361 176.094 0.111 0.000 1.062 56 V CA -0.493 61.931 62.300 0.207 0.000 0.901 56 V CB 1.970 33.931 31.823 0.229 0.000 1.003 56 V HN 0.936 nan 8.190 nan 0.000 0.425 57 D N 5.041 125.443 120.400 0.003 0.000 2.396 57 D HA 0.286 4.934 4.640 0.012 0.000 0.225 57 D C 0.974 177.081 176.300 -0.322 0.000 1.121 57 D CA -0.095 53.688 54.000 -0.361 0.000 0.853 57 D CB 1.259 41.862 40.800 -0.328 0.000 1.043 57 D HN 0.537 nan 8.370 nan 0.000 0.500 58 L N 3.238 124.255 121.223 -0.343 0.000 2.456 58 L HA 0.098 4.445 4.340 0.012 0.000 0.224 58 L C 1.992 178.711 176.870 -0.252 0.000 1.148 58 L CA 0.826 55.529 54.840 -0.228 0.000 0.825 58 L CB -0.305 41.652 42.059 -0.169 0.000 0.937 58 L HN 0.792 nan 8.230 nan 0.000 0.450 59 G N 0.402 108.995 108.800 -0.345 0.000 2.284 59 G HA2 -0.251 3.716 3.960 0.012 0.000 0.230 59 G HA3 -0.251 3.716 3.960 0.012 0.000 0.230 59 G C 0.193 174.960 174.900 -0.221 0.000 1.021 59 G CA 0.209 45.149 45.100 -0.266 0.000 0.619 59 G HN 0.335 nan 8.290 nan 0.000 0.510 60 L N -3.021 118.074 121.223 -0.214 0.000 2.838 60 L HA 0.775 5.122 4.340 0.012 0.000 0.266 60 L C -0.190 176.582 176.870 -0.163 0.000 1.040 60 L CA -1.628 53.115 54.840 -0.163 0.000 0.906 60 L CB 0.794 42.779 42.059 -0.123 0.000 1.501 60 L HN 0.001 nan 8.230 nan 0.000 0.407 61 L N 2.011 123.148 121.223 -0.143 0.000 2.490 61 L HA 0.417 4.764 4.340 0.012 0.000 0.274 61 L C 0.060 176.829 176.870 -0.169 0.000 1.201 61 L CA -0.022 54.726 54.840 -0.154 0.000 0.869 61 L CB 0.052 42.016 42.059 -0.159 0.000 1.123 61 L HN 0.543 nan 8.230 nan 0.000 0.484 62 R N 2.084 122.486 120.500 -0.163 0.000 2.855 62 R HA 0.499 4.846 4.340 0.012 0.000 0.266 62 R C -1.215 174.992 176.300 -0.156 0.000 1.034 62 R CA -1.008 55.009 56.100 -0.138 0.000 0.944 62 R CB 1.273 31.546 30.300 -0.045 0.000 1.219 62 R HN 0.169 nan 8.270 nan 0.000 0.474 63 F N 0.414 120.369 119.950 0.010 0.000 2.410 63 F HA 0.352 4.886 4.527 0.012 0.000 0.348 63 F C 0.368 176.191 175.800 0.038 0.000 1.106 63 F CA -0.336 57.681 58.000 0.029 0.000 1.163 63 F CB 1.162 40.172 39.000 0.016 0.000 1.129 63 F HN -0.086 nan 8.300 nan 0.000 0.516 64 V N 2.715 122.792 119.914 0.271 0.000 2.531 64 V HA 0.346 4.473 4.120 0.012 0.000 0.301 64 V C 0.230 176.384 176.094 0.099 0.000 1.034 64 V CA -0.499 61.909 62.300 0.180 0.000 0.865 64 V CB 1.647 33.639 31.823 0.281 0.000 0.995 64 V HN 0.902 nan 8.190 nan 0.000 0.424 65 T N 0.085 114.527 114.554 -0.187 0.000 2.975 65 T HA 0.728 5.085 4.350 0.012 0.000 0.261 65 T C 0.258 174.480 174.700 -0.797 0.000 0.984 65 T CA 0.502 62.417 62.100 -0.308 0.000 0.911 65 T CB 0.827 69.640 68.868 -0.093 0.000 1.127 65 T HN 1.265 nan 8.240 nan 0.000 0.514 66 A N 0.742 122.960 122.820 -1.003 0.000 2.544 66 A HA 0.721 5.048 4.320 0.012 0.000 0.291 66 A C -1.440 175.989 177.584 -0.259 0.000 1.055 66 A CA -0.398 51.216 52.037 -0.705 0.000 0.651 66 A CB 0.983 19.878 19.000 -0.173 0.000 1.296 66 A HN 1.129 nan 8.150 nan 0.000 0.431 67 V N -1.918 118.021 119.914 0.043 0.000 3.040 67 V HA 1.020 5.147 4.120 0.012 0.000 0.312 67 V C 0.063 176.379 176.094 0.369 0.000 1.115 67 V CA -0.097 62.330 62.300 0.211 0.000 0.998 67 V CB 1.592 33.513 31.823 0.163 0.000 1.042 67 V HN 2.096 nan 8.190 nan 0.000 0.433 68 G N 0.961 110.007 108.800 0.409 0.000 2.513 68 G HA2 0.771 4.739 3.960 0.012 0.000 0.317 68 G HA3 0.771 4.739 3.960 0.012 0.000 0.317 68 G C -0.461 174.612 174.900 0.289 0.000 1.277 68 G CA -0.061 45.284 45.100 0.409 0.000 0.955 68 G HN 1.503 nan 8.290 nan 0.000 0.484 69 T N -0.888 113.818 114.554 0.252 0.000 2.896 69 T HA 0.778 5.135 4.350 0.012 0.000 0.297 69 T C -0.632 174.191 174.700 0.206 0.000 1.108 69 T CA -0.777 61.456 62.100 0.222 0.000 1.004 69 T CB 2.450 71.399 68.868 0.136 0.000 1.159 69 T HN 0.533 nan 8.240 nan 0.000 0.499 70 Q N -0.337 119.586 119.800 0.206 0.000 2.544 70 Q HA 0.684 5.031 4.340 0.012 0.000 0.291 70 Q C 0.126 176.264 176.000 0.230 0.000 1.068 70 Q CA -1.292 54.622 55.803 0.186 0.000 0.785 70 Q CB 2.362 31.196 28.738 0.161 0.000 1.481 70 Q HN 0.987 nan 8.270 nan 0.000 0.430 71 G N -0.168 108.775 108.800 0.239 0.000 2.849 71 G HA2 0.838 4.805 3.960 0.012 0.000 0.174 71 G HA3 0.838 4.805 3.960 0.012 0.000 0.174 71 G C -1.254 173.823 174.900 0.296 0.000 1.370 71 G CA -0.081 45.214 45.100 0.324 0.000 1.040 71 G HN 0.653 nan 8.290 nan 0.000 0.582 72 A N -1.493 121.541 122.820 0.356 0.000 2.605 72 A HA 0.627 4.954 4.320 0.012 0.000 0.294 72 A C -1.456 176.377 177.584 0.416 0.000 1.062 72 A CA -0.549 51.697 52.037 0.347 0.000 0.682 72 A CB 0.899 20.125 19.000 0.375 0.000 1.278 72 A HN 0.564 nan 8.150 nan 0.000 0.410 73 I N 2.180 122.939 120.570 0.315 0.000 2.378 73 I HA 0.302 4.479 4.170 0.012 0.000 0.291 73 I C 0.547 176.860 176.117 0.327 0.000 0.992 73 I CA -0.556 60.914 61.300 0.283 0.000 1.154 73 I CB 2.093 40.186 38.000 0.154 0.000 1.315 73 I HN 0.695 nan 8.210 nan 0.000 0.448 74 S N 5.957 121.941 115.700 0.472 0.000 2.533 74 S HA 0.160 4.638 4.470 0.012 0.000 0.282 74 S C 0.945 175.681 174.600 0.227 0.000 1.304 74 S CA -0.758 57.728 58.200 0.478 0.000 1.063 74 S CB 1.250 64.813 63.200 0.605 0.000 0.881 74 S HN 0.494 nan 8.310 nan 0.000 0.493 75 K N 2.214 122.688 120.400 0.123 0.000 2.217 75 K HA -0.038 4.289 4.320 0.012 0.000 0.202 75 K C 1.378 178.035 176.600 0.095 0.000 1.051 75 K CA 1.105 57.435 56.287 0.072 0.000 0.952 75 K CB -0.168 32.340 32.500 0.013 0.000 0.736 75 K HN 0.679 nan 8.250 nan 0.000 0.453 76 E N -0.706 119.581 120.200 0.145 0.000 2.122 76 E HA -0.060 4.298 4.350 0.012 0.000 0.190 76 E C 1.725 178.402 176.600 0.129 0.000 0.977 76 E CA 1.494 57.978 56.400 0.139 0.000 0.820 76 E CB 0.073 29.882 29.700 0.181 0.000 0.770 76 E HN 0.417 nan 8.360 nan 0.000 0.462 77 T N -3.585 111.064 114.554 0.158 0.000 2.959 77 T HA 0.274 4.632 4.350 0.012 0.000 0.254 77 T C 0.633 175.383 174.700 0.084 0.000 1.003 77 T CA 0.041 62.209 62.100 0.114 0.000 0.950 77 T CB 0.320 69.261 68.868 0.122 0.000 1.090 77 T HN -0.093 nan 8.240 nan 0.000 0.503 78 K N 0.326 120.789 120.400 0.105 0.000 3.547 78 K HA -0.116 4.211 4.320 0.012 0.000 0.309 78 K C -0.121 176.494 176.600 0.024 0.000 1.324 78 K CA 0.876 57.204 56.287 0.069 0.000 0.988 78 K CB -1.858 30.666 32.500 0.041 0.000 1.261 78 K HN 0.557 nan 8.250 nan 0.000 0.444 79 K N 1.283 121.678 120.400 -0.008 0.000 2.414 79 K HA 0.101 4.428 4.320 0.012 0.000 0.272 79 K C -0.221 176.195 176.600 -0.307 0.000 0.993 79 K CA 0.333 56.489 56.287 -0.218 0.000 0.964 79 K CB 0.432 32.704 32.500 -0.381 0.000 0.925 79 K HN 0.017 nan 8.250 nan 0.000 0.487 80 K N 2.613 122.786 120.400 -0.379 0.000 2.235 80 K HA 0.300 4.627 4.320 0.012 0.000 0.266 80 K C -1.218 175.197 176.600 -0.310 0.000 0.980 80 K CA -0.562 55.621 56.287 -0.173 0.000 0.849 80 K CB 0.998 33.512 32.500 0.023 0.000 1.098 80 K HN 0.359 nan 8.250 nan 0.000 0.445 81 Y N 1.700 122.108 120.300 0.180 0.000 2.499 81 Y HA 0.465 5.019 4.550 0.007 0.000 0.347 81 Y C -0.646 175.420 175.900 0.277 0.000 0.987 81 Y CA -0.975 57.181 58.100 0.093 0.000 1.044 81 Y CB 1.703 40.154 38.460 -0.014 0.000 1.245 81 Y HN 0.545 nan 8.280 nan 0.000 0.461 82 Y N -1.714 118.743 120.300 0.262 0.000 2.583 82 Y HA 0.634 5.190 4.550 0.010 0.000 0.330 82 Y C -2.180 173.874 175.900 0.257 0.000 1.185 82 Y CA -1.650 56.585 58.100 0.225 0.000 1.107 82 Y CB 0.116 38.689 38.460 0.187 0.000 1.344 82 Y HN 0.330 nan 8.280 nan 0.000 0.463 83 V N 4.038 124.196 119.914 0.408 0.000 2.432 83 V HA 0.272 4.399 4.120 0.012 0.000 0.275 83 V C 0.514 176.883 176.094 0.458 0.000 1.043 83 V CA -0.441 62.097 62.300 0.396 0.000 0.925 83 V CB 1.391 33.413 31.823 0.331 0.000 0.985 83 V HN 0.946 nan 8.190 nan 0.000 0.466 84 K N 2.100 122.729 120.400 0.381 0.000 2.202 84 K HA 0.125 4.452 4.320 0.012 0.000 0.201 84 K C 0.634 177.397 176.600 0.272 0.000 1.051 84 K CA 0.889 57.374 56.287 0.330 0.000 0.977 84 K CB 0.442 33.075 32.500 0.221 0.000 0.792 84 K HN 0.841 nan 8.250 nan 0.000 0.469 85 T N -1.497 113.211 114.554 0.256 0.000 2.894 85 T HA 0.529 4.886 4.350 0.012 0.000 0.309 85 T C -1.192 173.659 174.700 0.252 0.000 1.208 85 T CA -0.962 61.227 62.100 0.148 0.000 1.016 85 T CB 1.455 70.352 68.868 0.048 0.000 1.192 85 T HN 0.196 nan 8.240 nan 0.000 0.491 86 Y N -1.415 118.988 120.300 0.171 0.000 2.656 86 Y HA 0.807 5.364 4.550 0.013 0.000 0.334 86 Y C -1.268 174.779 175.900 0.244 0.000 1.179 86 Y CA -1.442 56.743 58.100 0.142 0.000 1.050 86 Y CB 1.016 39.562 38.460 0.143 0.000 1.308 86 Y HN 0.789 nan 8.280 nan 0.000 0.456 87 K N 1.511 122.129 120.400 0.364 0.000 2.238 87 K HA 0.795 5.122 4.320 0.012 0.000 0.239 87 K C -1.411 175.431 176.600 0.404 0.000 0.987 87 K CA -0.869 55.632 56.287 0.356 0.000 0.857 87 K CB 2.391 35.026 32.500 0.227 0.000 1.154 87 K HN 0.678 nan 8.250 nan 0.000 0.439 88 I N 1.174 121.958 120.570 0.356 0.000 2.582 88 I HA 0.255 4.432 4.170 0.012 0.000 0.292 88 I C -1.222 174.971 176.117 0.127 0.000 1.066 88 I CA -0.885 60.529 61.300 0.190 0.000 1.053 88 I CB 2.253 40.283 38.000 0.049 0.000 1.241 88 I HN 0.456 nan 8.210 nan 0.000 0.421 89 D N 4.652 125.116 120.400 0.107 0.000 2.350 89 D HA 0.620 5.267 4.640 0.012 0.000 0.245 89 D C -0.654 175.822 176.300 0.294 0.000 1.036 89 D CA -0.129 53.973 54.000 0.171 0.000 0.848 89 D CB 2.612 43.494 40.800 0.136 0.000 1.307 89 D HN 0.288 nan 8.370 nan 0.000 0.469 90 V N -1.397 118.667 119.914 0.251 0.000 3.074 90 V HA 0.938 5.065 4.120 0.012 0.000 0.314 90 V C -0.519 175.512 176.094 -0.106 0.000 1.117 90 V CA -0.694 61.692 62.300 0.142 0.000 1.014 90 V CB 2.040 33.894 31.823 0.053 0.000 1.057 90 V HN 0.465 nan 8.190 nan 0.000 0.438 91 S N 0.083 115.573 115.700 -0.351 0.000 2.543 91 S HA 0.510 4.988 4.470 0.012 0.000 0.271 91 S C 0.549 175.007 174.600 -0.237 0.000 1.148 91 S CA 0.121 57.954 58.200 -0.612 0.000 0.914 91 S CB 1.924 64.085 63.200 -1.731 0.000 1.096 91 S HN 1.834 nan 8.310 nan 0.000 0.471 92 S N 3.125 118.714 115.700 -0.185 0.000 2.501 92 S HA 0.038 4.515 4.470 0.012 0.000 0.220 92 S C 0.851 175.436 174.600 -0.025 0.000 0.997 92 S CA 0.765 58.919 58.200 -0.076 0.000 0.919 92 S CB -0.442 62.709 63.200 -0.082 0.000 0.778 92 S HN 0.840 nan 8.310 nan 0.000 0.523 93 N N -0.374 118.268 118.700 -0.097 0.000 2.143 93 N HA 0.329 5.077 4.740 0.012 0.000 0.222 93 N C 1.114 176.541 175.510 -0.139 0.000 1.264 93 N CA 0.416 53.434 53.050 -0.053 0.000 0.897 93 N CB 0.145 38.579 38.487 -0.088 0.000 1.092 93 N HN 0.464 nan 8.380 nan 0.000 0.516 94 G N 0.345 108.839 108.800 -0.510 0.000 2.225 94 G HA2 -0.387 3.580 3.960 0.012 0.000 0.254 94 G HA3 -0.387 3.580 3.960 0.012 0.000 0.254 94 G C 0.655 175.214 174.900 -0.569 0.000 0.988 94 G CA 0.596 45.126 45.100 -0.949 0.000 0.625 94 G HN 0.520 nan 8.290 nan 0.000 0.527 95 E N 0.194 120.157 120.200 -0.394 0.000 2.121 95 E HA 0.079 4.436 4.350 0.012 0.000 0.194 95 E C -0.206 176.278 176.600 -0.194 0.000 0.940 95 E CA 0.138 56.419 56.400 -0.200 0.000 0.884 95 E CB 0.275 29.907 29.700 -0.114 0.000 0.874 95 E HN 0.371 nan 8.360 nan 0.000 0.471 96 D N 0.438 120.690 120.400 -0.245 0.000 2.317 96 D HA 0.089 4.737 4.640 0.012 0.000 0.252 96 D C -1.204 174.906 176.300 -0.317 0.000 1.174 96 D CA 0.222 54.125 54.000 -0.161 0.000 0.866 96 D CB 0.314 41.047 40.800 -0.112 0.000 1.127 96 D HN 0.150 nan 8.370 nan 0.000 0.467 97 W N 2.306 123.547 121.300 -0.099 0.000 2.529 97 W HA 0.419 5.087 4.660 0.012 0.000 0.321 97 W C -0.189 176.289 176.519 -0.068 0.000 1.047 97 W CA -0.731 56.551 57.345 -0.104 0.000 1.216 97 W CB 1.369 30.741 29.460 -0.148 0.000 1.357 97 W HN 0.078 nan 8.180 nan 0.000 0.489 98 I N 2.829 123.504 120.570 0.175 0.000 2.498 98 I HA 0.265 4.442 4.170 0.012 0.000 0.290 98 I C 0.147 176.327 176.117 0.106 0.000 1.032 98 I CA -0.980 60.380 61.300 0.099 0.000 1.073 98 I CB 1.458 39.481 38.000 0.039 0.000 1.251 98 I HN 0.265 nan 8.210 nan 0.000 0.426 99 T N 6.207 120.808 114.554 0.079 0.000 2.897 99 T HA 0.475 4.832 4.350 0.012 0.000 0.294 99 T C 0.651 175.379 174.700 0.046 0.000 1.004 99 T CA -0.284 61.859 62.100 0.072 0.000 1.106 99 T CB 0.794 69.701 68.868 0.064 0.000 0.949 99 T HN 0.250 nan 8.240 nan 0.000 0.520 100 I N 3.414 124.012 120.570 0.046 0.000 2.533 100 I HA 0.197 4.375 4.170 0.012 0.000 0.284 100 I C 0.719 176.840 176.117 0.006 0.000 1.109 100 I CA 0.163 61.468 61.300 0.009 0.000 1.412 100 I CB 0.310 38.297 38.000 -0.020 0.000 1.396 100 I HN 0.435 nan 8.210 nan 0.000 0.543 101 K N 5.430 125.826 120.400 -0.007 0.000 2.350 101 K HA 0.675 5.002 4.320 0.012 0.000 0.241 101 K C -0.972 175.613 176.600 -0.026 0.000 0.994 101 K CA -0.859 55.414 56.287 -0.023 0.000 0.839 101 K CB 2.509 35.005 32.500 -0.006 0.000 1.244 101 K HN 0.485 nan 8.250 nan 0.000 0.443 102 E N -0.632 119.545 120.200 -0.038 0.000 2.335 102 E HA 0.314 4.671 4.350 0.012 0.000 0.280 102 E C -0.522 176.063 176.600 -0.025 0.000 0.918 102 E CA -0.310 56.073 56.400 -0.027 0.000 0.765 102 E CB 1.587 31.261 29.700 -0.043 0.000 1.218 102 E HN 0.713 nan 8.360 nan 0.000 0.425 103 G N 4.341 113.133 108.800 -0.012 0.000 2.341 103 G HA2 -0.353 3.614 3.960 0.012 0.000 0.292 103 G HA3 -0.353 3.614 3.960 0.012 0.000 0.292 103 G C 0.390 175.283 174.900 -0.011 0.000 1.021 103 G CA 0.756 45.850 45.100 -0.011 0.000 0.905 103 G HN 0.799 nan 8.290 nan 0.000 0.508 104 N N -2.373 116.322 118.700 -0.009 0.000 2.900 104 N HA -0.160 4.587 4.740 0.012 0.000 0.240 104 N C 0.333 175.837 175.510 -0.010 0.000 0.953 104 N CA 2.097 55.143 53.050 -0.006 0.000 0.950 104 N CB -0.554 37.930 38.487 -0.004 0.000 1.102 104 N HN 0.683 nan 8.380 nan 0.000 0.593 105 K N 0.667 121.056 120.400 -0.019 0.000 2.207 105 K HA 0.482 4.809 4.320 0.012 0.000 0.255 105 K C -2.503 174.077 176.600 -0.033 0.000 0.941 105 K CA -1.720 54.553 56.287 -0.022 0.000 0.825 105 K CB 1.703 34.187 32.500 -0.027 0.000 1.119 105 K HN -0.174 nan 8.250 nan 0.000 0.430 106 P HA -0.023 nan 4.420 nan 0.000 0.266 106 P C -0.415 176.830 177.300 -0.092 0.000 1.195 106 P CA -0.145 62.940 63.100 -0.025 0.000 0.768 106 P CB 0.450 32.163 31.700 0.022 0.000 0.838 107 V N 5.018 124.824 119.914 -0.181 0.000 2.555 107 V HA 0.074 4.201 4.120 0.012 0.000 0.286 107 V C 0.667 176.484 176.094 -0.460 0.000 1.044 107 V CA 0.018 62.067 62.300 -0.418 0.000 1.026 107 V CB 0.369 31.718 31.823 -0.790 0.000 0.981 107 V HN 0.381 nan 8.190 nan 0.000 0.480 108 L N 5.946 126.941 121.223 -0.379 0.000 2.272 108 L HA 0.454 4.801 4.340 0.012 0.000 0.284 108 L C -0.501 176.154 176.870 -0.358 0.000 1.045 108 L CA -0.155 54.539 54.840 -0.243 0.000 0.842 108 L CB 0.382 42.380 42.059 -0.100 0.000 1.224 108 L HN 0.479 nan 8.230 nan 0.000 0.430 109 F N 2.006 121.775 119.950 -0.302 0.000 2.443 109 F HA 0.171 4.706 4.527 0.012 0.000 0.353 109 F C 0.825 176.369 175.800 -0.427 0.000 1.101 109 F CA -0.393 57.359 58.000 -0.414 0.000 1.226 109 F CB 0.530 39.116 39.000 -0.689 0.000 1.140 109 F HN 0.366 nan 8.300 nan 0.000 0.557 110 Q N 2.709 122.504 119.800 -0.008 0.000 2.323 110 Q HA 0.297 4.644 4.340 0.012 0.000 0.257 110 Q C 0.517 176.596 176.000 0.131 0.000 1.022 110 Q CA -0.116 55.713 55.803 0.043 0.000 0.919 110 Q CB 1.116 29.893 28.738 0.066 0.000 1.220 110 Q HN 0.909 nan 8.270 nan 0.000 0.427 111 G N 3.006 111.933 108.800 0.212 0.000 3.182 111 G HA2 0.186 4.153 3.960 0.012 0.000 0.167 111 G HA3 0.186 4.153 3.960 0.012 0.000 0.167 111 G C -0.105 174.966 174.900 0.284 0.000 1.537 111 G CA -0.566 44.773 45.100 0.397 0.000 1.046 111 G HN 0.546 nan 8.290 nan 0.000 0.580 112 N N -0.473 118.413 118.700 0.309 0.000 2.483 112 N HA 0.412 5.160 4.740 0.012 0.000 0.269 112 N C 0.615 176.192 175.510 0.111 0.000 1.209 112 N CA 0.444 53.600 53.050 0.177 0.000 0.969 112 N CB 1.340 39.926 38.487 0.166 0.000 1.173 112 N HN 0.499 nan 8.380 nan 0.000 0.475 113 T N -3.330 111.131 114.554 -0.155 0.000 3.111 113 T HA 0.270 4.627 4.350 0.012 0.000 0.284 113 T C -0.359 173.942 174.700 -0.665 0.000 0.983 113 T CA -0.444 61.542 62.100 -0.190 0.000 0.900 113 T CB -0.677 68.171 68.868 -0.033 0.000 1.132 113 T HN 0.709 nan 8.240 nan 0.000 0.531 114 N N -0.366 117.689 118.700 -1.074 0.000 3.116 114 N HA 0.400 5.147 4.740 0.012 0.000 0.244 114 N C -3.089 172.027 175.510 -0.657 0.000 1.485 114 N CA -1.531 50.986 53.050 -0.888 0.000 0.884 114 N CB 0.599 38.906 38.487 -0.300 0.000 1.415 114 N HN -0.162 nan 8.380 nan 0.000 0.524 115 P HA 0.120 nan 4.420 nan 0.000 0.261 115 P C 0.113 177.456 177.300 0.073 0.000 1.268 115 P CA 0.544 63.686 63.100 0.070 0.000 0.833 115 P CB 0.340 32.165 31.700 0.209 0.000 1.231 116 T N -5.526 109.037 114.554 0.016 0.000 2.987 116 T HA 0.135 4.492 4.350 0.012 0.000 0.248 116 T C 0.552 175.275 174.700 0.037 0.000 0.997 116 T CA -0.009 62.115 62.100 0.040 0.000 1.013 116 T CB -0.441 68.444 68.868 0.030 0.000 1.077 116 T HN -0.168 nan 8.240 nan 0.000 0.483 117 D N 2.132 122.540 120.400 0.013 0.000 2.341 117 D HA 0.396 5.043 4.640 0.012 0.000 0.245 117 D C -0.249 176.086 176.300 0.059 0.000 1.106 117 D CA -0.268 53.748 54.000 0.028 0.000 0.905 117 D CB 1.760 42.565 40.800 0.009 0.000 1.202 117 D HN 0.103 nan 8.370 nan 0.000 0.426 118 V N 2.169 122.127 119.914 0.074 0.000 2.461 118 V HA 0.169 4.297 4.120 0.012 0.000 0.275 118 V C 0.408 176.567 176.094 0.109 0.000 1.047 118 V CA -0.469 61.896 62.300 0.109 0.000 0.955 118 V CB 1.469 33.362 31.823 0.116 0.000 0.988 118 V HN 0.211 nan 8.190 nan 0.000 0.471 119 V N 6.010 126.010 119.914 0.144 0.000 2.448 119 V HA 0.385 4.512 4.120 0.012 0.000 0.295 119 V C -0.083 176.121 176.094 0.183 0.000 1.025 119 V CA -0.574 61.813 62.300 0.144 0.000 0.859 119 V CB 2.082 34.001 31.823 0.160 0.000 0.988 119 V HN 0.621 nan 8.190 nan 0.000 0.431 120 V N 4.351 124.346 119.914 0.135 0.000 2.465 120 V HA 0.702 4.829 4.120 0.012 0.000 0.279 120 V C 0.497 176.683 176.094 0.154 0.000 1.045 120 V CA -0.283 62.093 62.300 0.126 0.000 0.938 120 V CB 1.487 33.298 31.823 -0.021 0.000 0.986 120 V HN 0.970 nan 8.190 nan 0.000 0.467 121 A N 5.258 128.200 122.820 0.203 0.000 2.285 121 A HA 0.742 5.069 4.320 0.012 0.000 0.310 121 A C -0.640 177.072 177.584 0.214 0.000 1.266 121 A CA -0.479 51.712 52.037 0.257 0.000 0.832 121 A CB 1.083 20.276 19.000 0.321 0.000 1.163 121 A HN 0.612 nan 8.150 nan 0.000 0.499 122 V N 3.762 123.811 119.914 0.225 0.000 2.546 122 V HA 0.314 4.441 4.120 0.012 0.000 0.284 122 V C -0.054 176.304 176.094 0.440 0.000 1.050 122 V CA -0.380 62.023 62.300 0.172 0.000 0.981 122 V CB 0.534 32.418 31.823 0.101 0.000 0.990 122 V HN 0.686 nan 8.190 nan 0.000 0.474 123 F N 5.325 125.413 119.950 0.231 0.000 2.444 123 F HA 0.299 4.833 4.527 0.012 0.000 0.331 123 F C -0.867 175.058 175.800 0.209 0.000 1.167 123 F CA -2.273 55.910 58.000 0.305 0.000 1.262 123 F CB -0.270 38.859 39.000 0.215 0.000 1.196 123 F HN 0.369 nan 8.300 nan 0.000 0.583 124 P HA -0.088 nan 4.420 nan 0.000 0.217 124 P C -0.410 176.999 177.300 0.181 0.000 1.150 124 P CA 1.727 64.943 63.100 0.194 0.000 0.832 124 P CB 0.333 32.103 31.700 0.117 0.000 0.787 125 K N -1.712 118.825 120.400 0.228 0.000 2.502 125 K HA 0.399 4.726 4.320 0.012 0.000 0.257 125 K C -2.916 173.837 176.600 0.255 0.000 0.938 125 K CA -2.306 54.092 56.287 0.186 0.000 0.819 125 K CB 1.910 34.492 32.500 0.136 0.000 1.333 125 K HN -0.286 nan 8.250 nan 0.000 0.434 126 P HA 0.140 nan 4.420 nan 0.000 0.268 126 P C -0.970 176.506 177.300 0.293 0.000 1.205 126 P CA 0.031 63.270 63.100 0.231 0.000 0.771 126 P CB 0.493 32.259 31.700 0.109 0.000 0.858 127 L N 3.460 124.896 121.223 0.355 0.000 2.365 127 L HA 0.504 4.852 4.340 0.012 0.000 0.273 127 L C 0.054 177.060 176.870 0.225 0.000 1.000 127 L CA -0.857 54.145 54.840 0.270 0.000 0.819 127 L CB 1.763 43.971 42.059 0.247 0.000 1.284 127 L HN 0.238 nan 8.230 nan 0.000 0.418 128 I N 2.083 122.716 120.570 0.106 0.000 2.304 128 I HA 0.395 4.573 4.170 0.012 0.000 0.291 128 I C 0.165 176.261 176.117 -0.035 0.000 1.018 128 I CA 0.369 61.631 61.300 -0.062 0.000 1.260 128 I CB 1.525 39.424 38.000 -0.168 0.000 1.390 128 I HN 0.612 nan 8.210 nan 0.000 0.475 129 T N 4.808 119.339 114.554 -0.039 0.000 2.693 129 T HA 0.358 4.715 4.350 0.012 0.000 0.304 129 T C 0.167 174.829 174.700 -0.062 0.000 1.471 129 T CA -0.489 61.591 62.100 -0.033 0.000 0.993 129 T CB 1.810 70.688 68.868 0.017 0.000 1.554 129 T HN 0.682 nan 8.240 nan 0.000 0.496 130 R N -0.575 119.880 120.500 -0.075 0.000 2.306 130 R HA 0.421 4.768 4.340 0.012 0.000 0.183 130 R C -0.499 175.633 176.300 -0.280 0.000 0.937 130 R CA 0.072 56.053 56.100 -0.198 0.000 1.118 130 R CB 0.345 30.489 30.300 -0.258 0.000 1.224 130 R HN 0.444 nan 8.270 nan 0.000 0.597 131 F N 1.492 121.359 119.950 -0.139 0.000 2.404 131 F HA 0.430 4.964 4.527 0.012 0.000 0.339 131 F C -0.375 175.434 175.800 0.016 0.000 1.105 131 F CA -0.735 57.218 58.000 -0.078 0.000 1.087 131 F CB 2.072 40.936 39.000 -0.227 0.000 1.143 131 F HN -0.285 nan 8.300 nan 0.000 0.491 132 V N 4.068 124.140 119.914 0.263 0.000 2.443 132 V HA 0.486 4.613 4.120 0.012 0.000 0.293 132 V C -0.471 175.739 176.094 0.194 0.000 1.021 132 V CA -0.933 61.502 62.300 0.225 0.000 0.848 132 V CB 1.687 33.621 31.823 0.184 0.000 0.998 132 V HN 0.712 nan 8.190 nan 0.000 0.424 133 R N 5.177 125.785 120.500 0.180 0.000 2.360 133 R HA 0.622 4.970 4.340 0.012 0.000 0.318 133 R C -1.150 175.128 176.300 -0.036 0.000 0.950 133 R CA -0.597 55.511 56.100 0.014 0.000 0.837 133 R CB 1.113 31.282 30.300 -0.218 0.000 1.165 133 R HN 0.713 nan 8.270 nan 0.000 0.458 134 I N 5.043 125.537 120.570 -0.127 0.000 2.352 134 I HA 0.172 4.349 4.170 0.012 0.000 0.290 134 I C 0.052 176.179 176.117 0.017 0.000 1.036 134 I CA -0.165 61.057 61.300 -0.130 0.000 1.336 134 I CB 1.236 38.965 38.000 -0.451 0.000 1.407 134 I HN 0.416 nan 8.210 nan 0.000 0.497 135 K N 7.729 128.208 120.400 0.131 0.000 2.473 135 K HA 0.380 4.707 4.320 0.012 0.000 0.246 135 K C -2.556 174.135 176.600 0.152 0.000 1.011 135 K CA -1.805 54.581 56.287 0.166 0.000 0.984 135 K CB 1.036 33.632 32.500 0.160 0.000 1.250 135 K HN 0.192 nan 8.250 nan 0.000 0.454 136 P HA -0.142 nan 4.420 nan 0.000 0.261 136 P C -0.159 177.131 177.300 -0.016 0.000 1.173 136 P CA 0.446 63.651 63.100 0.175 0.000 0.760 136 P CB 1.032 32.798 31.700 0.110 0.000 0.783 137 A N 3.087 125.876 122.820 -0.052 0.000 1.984 137 A HA 0.264 4.591 4.320 0.012 0.000 0.203 137 A C 0.675 178.148 177.584 -0.184 0.000 1.292 137 A CA 1.220 52.880 52.037 -0.628 0.000 0.782 137 A CB -0.194 18.596 19.000 -0.349 0.000 0.924 137 A HN 0.525 nan 8.150 nan 0.000 0.475 138 T N -3.406 111.146 114.554 -0.003 0.000 2.900 138 T HA 0.600 4.957 4.350 0.012 0.000 0.303 138 T C -0.979 173.729 174.700 0.013 0.000 1.142 138 T CA -0.455 61.457 62.100 -0.313 0.000 1.007 138 T CB 1.405 70.139 68.868 -0.222 0.000 1.156 138 T HN 0.995 nan 8.240 nan 0.000 0.490 139 W N -0.052 121.235 121.300 -0.021 0.000 3.074 139 W HA 0.818 5.485 4.660 0.012 0.000 0.332 139 W C -1.297 175.114 176.519 -0.180 0.000 1.253 139 W CA -1.057 56.240 57.345 -0.080 0.000 1.180 139 W CB 0.967 30.383 29.460 -0.073 0.000 1.445 139 W HN 0.800 nan 8.180 nan 0.000 0.573 140 E N 0.575 120.666 120.200 -0.182 0.000 2.158 140 E HA 0.515 4.872 4.350 0.012 0.000 0.271 140 E C 0.509 177.002 176.600 -0.180 0.000 0.911 140 E CA 0.328 56.501 56.400 -0.378 0.000 0.767 140 E CB 1.454 30.541 29.700 -1.021 0.000 1.120 140 E HN 0.637 nan 8.360 nan 0.000 0.405 141 T N 1.782 116.312 114.554 -0.041 0.000 11.562 141 T HA -0.226 4.131 4.350 0.012 0.000 0.412 141 T C 0.517 175.338 174.700 0.201 0.000 1.498 141 T CA 1.537 63.644 62.100 0.011 0.000 2.462 141 T CB -1.499 67.260 68.868 -0.182 0.000 2.836 141 T HN 1.093 nan 8.240 nan 0.000 0.936 142 G N -0.699 108.278 108.800 0.295 0.000 2.338 142 G HA2 0.495 4.462 3.960 0.012 0.000 0.295 142 G HA3 0.495 4.462 3.960 0.012 0.000 0.295 142 G C -1.651 173.137 174.900 -0.188 0.000 1.461 142 G CA -0.820 44.302 45.100 0.038 0.000 0.817 142 G HN 0.479 nan 8.290 nan 0.000 0.556 143 I N 1.389 121.565 120.570 -0.656 0.000 2.416 143 I HA 0.522 4.699 4.170 0.012 0.000 0.288 143 I C 0.454 176.235 176.117 -0.560 0.000 1.051 143 I CA 0.037 60.970 61.300 -0.611 0.000 1.375 143 I CB 1.434 38.891 38.000 -0.905 0.000 1.407 143 I HN 0.363 nan 8.210 nan 0.000 0.516 144 S N 7.554 123.117 115.700 -0.229 0.000 2.533 144 S HA 0.768 5.245 4.470 0.012 0.000 0.271 144 S C -0.895 173.802 174.600 0.160 0.000 1.143 144 S CA -0.685 57.457 58.200 -0.097 0.000 0.891 144 S CB 1.186 64.425 63.200 0.065 0.000 1.105 144 S HN 0.516 nan 8.310 nan 0.000 0.468 145 M N 3.130 122.909 119.600 0.298 0.000 2.470 145 M HA 0.553 5.041 4.480 0.012 0.000 0.285 145 M C -1.052 175.480 176.300 0.388 0.000 1.213 145 M CA -0.678 54.838 55.300 0.359 0.000 0.901 145 M CB 2.799 35.631 32.600 0.386 0.000 1.718 145 M HN 0.495 nan 8.290 nan 0.000 0.469 146 R N 1.450 122.145 120.500 0.326 0.000 2.744 146 R HA 0.883 5.230 4.340 0.012 0.000 0.279 146 R C -1.545 174.942 176.300 0.313 0.000 0.977 146 R CA -0.565 55.690 56.100 0.257 0.000 0.906 146 R CB 2.457 32.860 30.300 0.173 0.000 1.197 146 R HN 0.668 nan 8.270 nan 0.000 0.463 147 F N -1.151 118.816 119.950 0.029 0.000 2.745 147 F HA 0.726 5.260 4.527 0.012 0.000 0.316 147 F C -1.257 174.512 175.800 -0.051 0.000 1.155 147 F CA -1.165 56.832 58.000 -0.005 0.000 0.937 147 F CB 1.598 40.571 39.000 -0.045 0.000 1.361 147 F HN 0.350 nan 8.300 nan 0.000 0.472 148 E N 0.391 120.579 120.200 -0.020 0.000 2.393 148 E HA 0.761 5.118 4.350 0.012 0.000 0.273 148 E C -2.142 174.299 176.600 -0.266 0.000 0.918 148 E CA -0.836 55.393 56.400 -0.285 0.000 0.773 148 E CB 2.518 31.991 29.700 -0.377 0.000 1.275 148 E HN 0.702 nan 8.360 nan 0.000 0.451 149 V N 3.300 122.968 119.914 -0.410 0.000 2.604 149 V HA 0.513 4.640 4.120 0.012 0.000 0.305 149 V C -1.117 174.655 176.094 -0.536 0.000 1.043 149 V CA -0.692 61.437 62.300 -0.285 0.000 0.888 149 V CB 1.155 32.965 31.823 -0.022 0.000 0.995 149 V HN 0.616 nan 8.190 nan 0.000 0.429 150 Y N 1.998 122.268 120.300 -0.050 0.000 2.468 150 Y HA 0.923 5.480 4.550 0.012 0.000 0.342 150 Y C 0.756 176.614 175.900 -0.071 0.000 1.021 150 Y CA 0.154 58.218 58.100 -0.060 0.000 1.079 150 Y CB 2.365 40.777 38.460 -0.079 0.000 1.226 150 Y HN 0.894 nan 8.280 nan 0.000 0.460 151 G N -0.465 108.411 108.800 0.126 0.000 2.498 151 G HA2 0.462 4.430 3.960 0.012 0.000 0.181 151 G HA3 0.462 4.430 3.960 0.012 0.000 0.181 151 G C -1.387 173.576 174.900 0.105 0.000 1.169 151 G CA -0.153 45.008 45.100 0.101 0.000 0.992 151 G HN 1.265 nan 8.290 nan 0.000 0.490 152 c N -1.998 116.688 118.600 0.143 0.000 3.275 152 c HA 0.808 5.385 4.570 0.012 0.000 0.340 152 c C -0.963 173.233 174.090 0.177 0.000 1.366 152 c CA -1.336 55.072 56.329 0.131 0.000 1.227 152 c CB 0.911 43.481 42.510 0.099 0.000 1.512 152 c HN 0.868 nan 8.230 nan 0.000 0.461 153 K N 0.941 121.414 120.400 0.123 0.000 2.258 153 K HA 0.583 4.910 4.320 0.012 0.000 0.264 153 K C -0.306 176.399 176.600 0.175 0.000 1.007 153 K CA -0.285 56.053 56.287 0.085 0.000 0.941 153 K CB 0.146 32.673 32.500 0.044 0.000 0.966 153 K HN 0.656 nan 8.250 nan 0.000 0.480 154 I N 2.616 123.207 120.570 0.036 0.000 2.347 154 I HA 0.037 4.214 4.170 0.012 0.000 0.294 154 I C 0.319 176.490 176.117 0.090 0.000 1.090 154 I CA -0.044 61.271 61.300 0.026 0.000 1.314 154 I CB 0.432 38.235 38.000 -0.329 0.000 1.423 154 I HN 0.504 nan 8.210 nan 0.000 0.503 155 T N 0.000 114.659 114.554 0.176 0.000 3.816 155 T HA 0.000 4.357 4.350 0.012 0.000 0.228 155 T CA 0.000 62.155 62.100 0.092 0.000 1.349 155 T CB 0.000 68.914 68.868 0.077 0.000 0.612 155 T HN 0.000 nan 8.240 nan 0.000 0.658