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 1grn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTIKCVVVG DGAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHcPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALEPP EPKKSRRcVL L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.204 176.300 -0.159 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.142 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 Q N 1.539 121.172 119.800 -0.278 0.000 2.351 2 Q HA 0.865 5.225 4.340 0.033 0.000 0.273 2 Q C -0.986 175.025 176.000 0.019 0.000 1.077 2 Q CA -1.062 54.634 55.803 -0.179 0.000 0.843 2 Q CB 2.565 31.118 28.738 -0.309 0.000 1.367 2 Q HN 0.711 nan 8.270 nan 0.000 0.449 3 T N 1.462 116.082 114.554 0.109 0.000 2.823 3 T HA 0.548 4.917 4.350 0.033 0.000 0.279 3 T C -0.405 174.411 174.700 0.192 0.000 0.998 3 T CA -0.487 61.713 62.100 0.167 0.000 0.994 3 T CB 0.528 69.466 68.868 0.117 0.000 0.960 3 T HN 0.341 nan 8.240 nan 0.000 0.448 4 I N 3.096 123.783 120.570 0.195 0.000 2.354 4 I HA 0.347 4.537 4.170 0.033 0.000 0.286 4 I C 0.228 176.409 176.117 0.108 0.000 1.007 4 I CA -0.747 60.623 61.300 0.117 0.000 1.167 4 I CB 1.276 39.310 38.000 0.057 0.000 1.320 4 I HN 0.367 nan 8.210 nan 0.000 0.458 5 K N 6.198 126.632 120.400 0.056 0.000 2.248 5 K HA 0.390 4.730 4.320 0.033 0.000 0.281 5 K C -1.099 175.485 176.600 -0.026 0.000 1.054 5 K CA -0.337 55.976 56.287 0.044 0.000 0.903 5 K CB 1.243 33.679 32.500 -0.106 0.000 1.077 5 K HN 0.668 nan 8.250 nan 0.000 0.474 6 C N 5.218 124.571 119.300 0.087 0.000 2.369 6 C HA 0.604 5.084 4.460 0.033 0.000 0.322 6 C C -0.965 174.090 174.990 0.108 0.000 1.258 6 C CA -0.496 58.542 59.018 0.033 0.000 1.487 6 C CB 0.442 28.249 27.740 0.111 0.000 2.165 6 C HN 0.615 nan 8.230 nan 0.000 0.483 7 V N 6.834 126.715 119.914 -0.054 0.000 2.495 7 V HA 0.527 4.667 4.120 0.033 0.000 0.298 7 V C 0.029 176.236 176.094 0.189 0.000 1.031 7 V CA -0.434 61.933 62.300 0.111 0.000 0.871 7 V CB 1.762 33.603 31.823 0.031 0.000 0.988 7 V HN 0.852 nan 8.190 nan 0.000 0.432 8 V N 4.903 124.948 119.914 0.218 0.000 2.350 8 V HA 0.875 5.015 4.120 0.033 0.000 0.276 8 V C -0.234 175.909 176.094 0.082 0.000 1.028 8 V CA -0.454 61.924 62.300 0.129 0.000 0.860 8 V CB 1.235 33.112 31.823 0.089 0.000 0.990 8 V HN 0.787 nan 8.190 nan 0.000 0.453 9 V N 2.058 121.953 119.914 -0.031 0.000 3.046 9 V HA 1.159 5.299 4.120 0.033 0.000 0.316 9 V C 0.291 175.955 176.094 -0.717 0.000 1.104 9 V CA 0.016 62.128 62.300 -0.313 0.000 1.006 9 V CB 1.233 32.940 31.823 -0.195 0.000 1.058 9 V HN 2.099 nan 8.190 nan 0.000 0.440 10 G N 0.806 108.722 108.800 -1.474 0.000 2.353 10 G HA2 0.306 4.286 3.960 0.033 0.000 0.308 10 G HA3 0.306 4.286 3.960 0.033 0.000 0.308 10 G C -1.626 172.894 174.900 -0.633 0.000 1.418 10 G CA -0.671 43.592 45.100 -1.395 0.000 0.966 10 G HN 0.919 nan 8.290 nan 0.000 0.638 11 D N -0.197 120.246 120.400 0.072 0.000 2.390 11 D HA 0.434 5.094 4.640 0.033 0.000 0.236 11 D C 1.329 177.711 176.300 0.136 0.000 1.189 11 D CA 1.290 55.492 54.000 0.336 0.000 0.887 11 D CB 0.536 41.555 40.800 0.364 0.000 1.198 11 D HN 0.769 nan 8.370 nan 0.000 0.444 12 G N -0.516 108.375 108.800 0.150 0.000 2.441 12 G HA2 0.373 4.352 3.960 0.033 0.000 0.243 12 G HA3 0.373 4.352 3.960 0.033 0.000 0.243 12 G C 0.735 175.660 174.900 0.042 0.000 1.281 12 G CA 0.171 45.309 45.100 0.063 0.000 0.854 12 G HN 0.882 nan 8.290 nan 0.000 0.560 13 A N 0.134 122.936 122.820 -0.029 0.000 3.172 13 A HA -0.228 4.112 4.320 0.033 0.000 0.263 13 A C 1.905 179.502 177.584 0.022 0.000 1.215 13 A CA 2.132 54.145 52.037 -0.039 0.000 1.065 13 A CB -2.238 16.772 19.000 0.017 0.000 1.148 13 A HN 2.216 nan 8.150 nan 0.000 0.904 14 V N -3.363 116.567 119.914 0.028 0.000 3.141 14 V HA 0.470 4.610 4.120 0.033 0.000 0.265 14 V C 1.868 177.970 176.094 0.014 0.000 1.126 14 V CA 1.604 63.930 62.300 0.043 0.000 1.141 14 V CB -0.374 31.481 31.823 0.054 0.000 0.743 14 V HN 2.525 nan 8.190 nan 0.000 0.492 15 G N 0.043 108.839 108.800 -0.007 0.000 2.141 15 G HA2 -0.198 3.782 3.960 0.033 0.000 0.164 15 G HA3 -0.198 3.782 3.960 0.033 0.000 0.164 15 G C 0.526 175.415 174.900 -0.019 0.000 1.009 15 G CA 0.277 45.377 45.100 0.001 0.000 0.677 15 G HN 0.470 nan 8.290 nan 0.000 0.508 16 K N -0.301 120.074 120.400 -0.043 0.000 2.002 16 K HA -0.075 4.265 4.320 0.033 0.000 0.209 16 K C 2.559 179.144 176.600 -0.026 0.000 1.048 16 K CA 1.946 58.210 56.287 -0.038 0.000 0.930 16 K CB -0.280 32.187 32.500 -0.055 0.000 0.714 16 K HN 0.329 nan 8.250 nan 0.000 0.438 17 T N 0.908 115.434 114.554 -0.047 0.000 2.777 17 T HA -0.142 4.228 4.350 0.033 0.000 0.266 17 T C 2.166 176.811 174.700 -0.091 0.000 1.040 17 T CA 1.090 63.157 62.100 -0.055 0.000 1.141 17 T CB -0.419 68.412 68.868 -0.062 0.000 0.868 17 T HN 0.287 nan 8.240 nan 0.000 0.444 18 C N 1.742 120.986 119.300 -0.094 0.000 2.413 18 C HA -0.028 4.452 4.460 0.033 0.000 0.277 18 C C 2.596 177.586 174.990 -0.000 0.000 1.265 18 C CA 0.733 59.685 59.018 -0.111 0.000 1.752 18 C CB -1.460 26.238 27.740 -0.070 0.000 1.998 18 C HN 0.678 nan 8.230 nan 0.000 0.489 19 L N -0.804 120.445 121.223 0.043 0.000 2.156 19 L HA 0.047 4.407 4.340 0.033 0.000 0.208 19 L C 2.101 179.026 176.870 0.091 0.000 1.095 19 L CA 1.758 56.666 54.840 0.113 0.000 0.770 19 L CB -1.055 41.079 42.059 0.126 0.000 0.914 19 L HN 0.207 nan 8.230 nan 0.000 0.439 20 L N -0.378 120.822 121.223 -0.040 0.000 2.072 20 L HA -0.069 4.291 4.340 0.033 0.000 0.205 20 L C 2.632 179.253 176.870 -0.416 0.000 1.079 20 L CA 1.238 55.919 54.840 -0.266 0.000 0.752 20 L CB -0.361 41.427 42.059 -0.452 0.000 0.906 20 L HN 0.259 nan 8.230 nan 0.000 0.436 21 I N -1.204 119.178 120.570 -0.312 0.000 2.353 21 I HA -0.245 3.945 4.170 0.033 0.000 0.248 21 I C 2.783 178.824 176.117 -0.126 0.000 1.119 21 I CA 1.023 62.189 61.300 -0.223 0.000 1.417 21 I CB -0.172 37.746 38.000 -0.135 0.000 1.078 21 I HN 0.189 nan 8.210 nan 0.000 0.421 22 S N 0.158 115.827 115.700 -0.051 0.000 2.368 22 S HA -0.233 4.257 4.470 0.033 0.000 0.224 22 S C 2.154 176.756 174.600 0.004 0.000 1.029 22 S CA 1.200 59.419 58.200 0.032 0.000 0.988 22 S CB -0.323 62.967 63.200 0.150 0.000 0.838 22 S HN 0.494 nan 8.310 nan 0.000 0.462 23 Y N 2.492 122.696 120.300 -0.161 0.000 2.163 23 Y HA -0.078 4.493 4.550 0.035 0.000 0.288 23 Y C 2.711 178.442 175.900 -0.283 0.000 1.136 23 Y CA 2.285 60.227 58.100 -0.262 0.000 1.147 23 Y CB -1.056 37.061 38.460 -0.572 0.000 0.987 23 Y HN 0.460 nan 8.280 nan 0.000 0.509 24 T N -3.646 110.659 114.554 -0.415 0.000 2.942 24 T HA -0.092 4.278 4.350 0.033 0.000 0.265 24 T C 1.590 176.135 174.700 -0.258 0.000 1.062 24 T CA 1.501 63.353 62.100 -0.413 0.000 1.139 24 T CB -0.878 67.825 68.868 -0.275 0.000 0.883 24 T HN 0.480 nan 8.240 nan 0.000 0.468 25 T N -1.490 112.959 114.554 -0.176 0.000 3.010 25 T HA 0.215 4.585 4.350 0.033 0.000 0.257 25 T C 0.672 175.321 174.700 -0.086 0.000 1.020 25 T CA -0.072 61.965 62.100 -0.106 0.000 0.938 25 T CB -0.295 68.537 68.868 -0.059 0.000 1.049 25 T HN 0.323 nan 8.240 nan 0.000 0.522 26 N N 1.411 120.056 118.700 -0.091 0.000 2.725 26 N HA -0.131 4.629 4.740 0.033 0.000 0.249 26 N C -1.032 174.478 175.510 -0.001 0.000 1.103 26 N CA 0.949 53.971 53.050 -0.046 0.000 0.707 26 N CB -1.199 37.251 38.487 -0.062 0.000 1.043 26 N HN 0.667 nan 8.380 nan 0.000 0.553 27 K N 0.100 120.509 120.400 0.015 0.000 2.565 27 K HA 0.282 4.622 4.320 0.033 0.000 0.249 27 K C -0.752 175.901 176.600 0.088 0.000 0.958 27 K CA -0.600 55.718 56.287 0.050 0.000 0.806 27 K CB 1.372 33.882 32.500 0.017 0.000 1.194 27 K HN 0.031 nan 8.250 nan 0.000 0.434 28 F N 5.924 125.867 119.950 -0.011 0.000 2.504 28 F HA 0.189 4.736 4.527 0.033 0.000 0.369 28 F C -1.683 174.118 175.800 0.001 0.000 1.082 28 F CA -1.572 56.426 58.000 -0.004 0.000 1.216 28 F CB 0.489 39.490 39.000 0.002 0.000 1.108 28 F HN 0.369 nan 8.300 nan 0.000 0.554 29 P HA 0.117 nan 4.420 nan 0.000 0.276 29 P C -1.081 175.946 177.300 -0.455 0.000 1.230 29 P CA -0.363 62.493 63.100 -0.406 0.000 0.776 29 P CB 1.259 32.747 31.700 -0.354 0.000 0.888 30 S N 1.824 117.435 115.700 -0.149 0.000 2.460 30 S HA 0.254 4.744 4.470 0.033 0.000 0.211 30 S C -0.199 174.400 174.600 -0.002 0.000 1.312 30 S CA -0.373 57.813 58.200 -0.023 0.000 1.256 30 S CB -0.211 63.029 63.200 0.065 0.000 1.086 30 S HN 0.479 nan 8.310 nan 0.000 0.507 31 E N 0.445 120.626 120.200 -0.032 0.000 2.331 31 E HA 0.286 4.656 4.350 0.033 0.000 0.275 31 E C -1.653 174.981 176.600 0.058 0.000 0.895 31 E CA -0.696 55.717 56.400 0.022 0.000 0.753 31 E CB 1.686 31.380 29.700 -0.011 0.000 1.216 31 E HN 0.321 nan 8.360 nan 0.000 0.434 32 Y N 2.518 122.806 120.300 -0.019 0.000 2.804 32 Y HA 0.459 5.029 4.550 0.034 0.000 0.330 32 Y C -1.109 174.785 175.900 -0.010 0.000 1.092 32 Y CA -0.443 57.652 58.100 -0.009 0.000 1.315 32 Y CB 0.750 39.214 38.460 0.008 0.000 1.188 32 Y HN 0.252 nan 8.280 nan 0.000 0.512 33 V N 8.351 128.187 119.914 -0.130 0.000 2.532 33 V HA 0.499 4.639 4.120 0.033 0.000 0.294 33 V C -2.348 173.654 176.094 -0.154 0.000 1.036 33 V CA -1.833 60.412 62.300 -0.090 0.000 0.876 33 V CB 1.513 33.312 31.823 -0.040 0.000 1.012 33 V HN 0.621 nan 8.190 nan 0.000 0.432 34 P HA 0.258 nan 4.420 nan 0.000 0.268 34 P C -0.221 176.989 177.300 -0.150 0.000 1.205 34 P CA 0.170 63.180 63.100 -0.150 0.000 0.771 34 P CB 0.742 32.387 31.700 -0.091 0.000 0.858 35 T N 1.396 115.836 114.554 -0.190 0.000 2.909 35 T HA 0.229 4.599 4.350 0.033 0.000 0.286 35 T C 1.472 175.919 174.700 -0.422 0.000 1.002 35 T CA -0.631 61.334 62.100 -0.226 0.000 1.074 35 T CB 1.527 70.292 68.868 -0.172 0.000 0.984 35 T HN 0.092 nan 8.240 nan 0.000 0.495 36 V N 1.075 120.715 119.914 -0.456 0.000 2.465 36 V HA 0.373 4.513 4.120 0.033 0.000 0.230 36 V C -0.350 175.062 176.094 -1.135 0.000 1.084 36 V CA 0.922 62.731 62.300 -0.819 0.000 1.092 36 V CB -0.181 31.422 31.823 -0.365 0.000 0.730 36 V HN 0.735 nan 8.190 nan 0.000 0.491 37 F N -0.953 118.913 119.950 -0.140 0.000 2.654 37 F HA 0.684 5.230 4.527 0.031 0.000 0.308 37 F C -0.884 174.883 175.800 -0.056 0.000 1.108 37 F CA -1.032 56.933 58.000 -0.058 0.000 0.957 37 F CB 1.916 40.906 39.000 -0.016 0.000 1.309 37 F HN 0.164 nan 8.300 nan 0.000 0.446 38 D N 0.625 121.115 120.400 0.151 0.000 2.783 38 D HA 0.305 4.965 4.640 0.033 0.000 0.253 38 D C -2.109 174.108 176.300 -0.139 0.000 1.206 38 D CA -0.536 53.438 54.000 -0.044 0.000 0.740 38 D CB 1.351 42.092 40.800 -0.097 0.000 1.313 38 D HN 0.617 nan 8.370 nan 0.000 0.427 39 N N 0.496 118.955 118.700 -0.401 0.000 2.494 39 N HA 0.474 5.234 4.740 0.033 0.000 0.270 39 N C -1.489 173.648 175.510 -0.621 0.000 1.285 39 N CA -0.522 52.207 53.050 -0.535 0.000 0.812 39 N CB 1.535 39.384 38.487 -1.064 0.000 1.557 39 N HN 0.314 nan 8.380 nan 0.000 0.487 40 Y N -0.514 119.625 120.300 -0.268 0.000 2.602 40 Y HA 0.761 5.330 4.550 0.032 0.000 0.342 40 Y C -0.331 175.492 175.900 -0.128 0.000 1.029 40 Y CA -1.024 56.983 58.100 -0.155 0.000 1.080 40 Y CB 2.210 40.612 38.460 -0.097 0.000 1.284 40 Y HN 0.856 nan 8.280 nan 0.000 0.485 41 A N 1.235 124.096 122.820 0.069 0.000 2.357 41 A HA 0.745 5.085 4.320 0.033 0.000 0.295 41 A C -1.846 175.764 177.584 0.044 0.000 1.121 41 A CA -0.630 51.434 52.037 0.046 0.000 0.742 41 A CB 0.654 19.661 19.000 0.010 0.000 1.181 41 A HN 0.476 nan 8.150 nan 0.000 0.454 42 V N 2.516 122.463 119.914 0.054 0.000 2.409 42 V HA 0.395 4.535 4.120 0.033 0.000 0.291 42 V C 0.389 176.510 176.094 0.045 0.000 1.020 42 V CA -0.407 61.906 62.300 0.021 0.000 0.848 42 V CB 1.732 33.562 31.823 0.012 0.000 0.990 42 V HN 0.899 nan 8.190 nan 0.000 0.430 43 T N 5.117 119.686 114.554 0.025 0.000 2.834 43 T HA 0.457 4.827 4.350 0.033 0.000 0.298 43 T C -0.009 174.725 174.700 0.056 0.000 0.966 43 T CA 0.041 62.168 62.100 0.045 0.000 1.141 43 T CB 0.879 69.761 68.868 0.024 0.000 0.905 43 T HN 0.411 nan 8.240 nan 0.000 0.535 44 V N 3.585 123.559 119.914 0.101 0.000 3.074 44 V HA 0.703 4.843 4.120 0.033 0.000 0.314 44 V C -0.429 175.751 176.094 0.144 0.000 1.117 44 V CA -1.126 61.239 62.300 0.109 0.000 1.014 44 V CB 2.167 34.056 31.823 0.111 0.000 1.057 44 V HN 0.817 nan 8.190 nan 0.000 0.438 45 M N 3.207 122.880 119.600 0.122 0.000 2.122 45 M HA 0.620 5.120 4.480 0.033 0.000 0.269 45 M C -1.740 174.635 176.300 0.125 0.000 0.954 45 M CA 0.139 55.521 55.300 0.137 0.000 0.998 45 M CB 1.130 33.777 32.600 0.078 0.000 1.755 45 M HN 0.512 nan 8.290 nan 0.000 0.459 46 I N 4.190 124.877 120.570 0.195 0.000 2.389 46 I HA 0.610 4.800 4.170 0.033 0.000 0.288 46 I C 1.049 177.247 176.117 0.134 0.000 0.999 46 I CA -0.777 60.586 61.300 0.105 0.000 1.129 46 I CB 1.799 39.772 38.000 -0.045 0.000 1.288 46 I HN 0.948 nan 8.210 nan 0.000 0.444 47 G N 4.300 113.145 108.800 0.076 0.000 2.273 47 G HA2 -0.125 3.855 3.960 0.033 0.000 0.280 47 G HA3 -0.125 3.855 3.960 0.033 0.000 0.280 47 G C 0.999 175.941 174.900 0.069 0.000 1.047 47 G CA 0.567 45.707 45.100 0.066 0.000 0.869 47 G HN 1.557 nan 8.290 nan 0.000 0.502 48 G N -1.643 107.197 108.800 0.066 0.000 2.184 48 G HA2 -0.254 3.726 3.960 0.033 0.000 0.264 48 G HA3 -0.254 3.726 3.960 0.033 0.000 0.264 48 G C 0.131 175.066 174.900 0.057 0.000 0.975 48 G CA 1.059 46.190 45.100 0.052 0.000 0.642 48 G HN 1.067 nan 8.290 nan 0.000 0.536 49 E N 1.657 121.915 120.200 0.097 0.000 2.191 49 E HA 0.431 4.801 4.350 0.033 0.000 0.278 49 E C -2.397 174.257 176.600 0.090 0.000 0.972 49 E CA -2.113 54.328 56.400 0.068 0.000 0.804 49 E CB 1.989 31.737 29.700 0.080 0.000 1.110 49 E HN 0.183 nan 8.360 nan 0.000 0.394 50 P HA 0.059 nan 4.420 nan 0.000 0.276 50 P C -1.359 175.846 177.300 -0.159 0.000 1.235 50 P CA 0.247 63.327 63.100 -0.034 0.000 0.772 50 P CB 0.376 32.038 31.700 -0.063 0.000 0.871 51 Y N 0.176 120.489 120.300 0.021 0.000 2.534 51 Y HA 0.352 4.922 4.550 0.033 0.000 0.345 51 Y C 0.231 176.151 175.900 0.033 0.000 1.031 51 Y CA -0.360 57.757 58.100 0.029 0.000 1.022 51 Y CB 2.379 40.858 38.460 0.033 0.000 1.292 51 Y HN 0.157 nan 8.280 nan 0.000 0.459 52 T N 4.003 118.690 114.554 0.222 0.000 2.833 52 T HA 0.295 4.665 4.350 0.033 0.000 0.297 52 T C -1.298 173.503 174.700 0.168 0.000 1.015 52 T CA -0.479 61.710 62.100 0.148 0.000 0.963 52 T CB 0.492 69.418 68.868 0.097 0.000 0.955 52 T HN 0.368 nan 8.240 nan 0.000 0.449 53 L N 4.367 125.680 121.223 0.150 0.000 2.325 53 L HA 0.617 4.977 4.340 0.033 0.000 0.284 53 L C 0.584 177.552 176.870 0.163 0.000 1.089 53 L CA 0.035 54.967 54.840 0.154 0.000 0.836 53 L CB 0.038 42.185 42.059 0.148 0.000 1.184 53 L HN 0.684 nan 8.230 nan 0.000 0.444 54 G N 6.750 115.677 108.800 0.211 0.000 2.350 54 G HA2 0.487 4.467 3.960 0.033 0.000 0.306 54 G HA3 0.487 4.467 3.960 0.033 0.000 0.306 54 G C -0.730 174.373 174.900 0.338 0.000 1.094 54 G CA -0.573 44.681 45.100 0.257 0.000 0.953 54 G HN 0.604 nan 8.290 nan 0.000 0.420 55 L N 2.792 124.129 121.223 0.191 0.000 2.255 55 L HA 0.395 4.755 4.340 0.033 0.000 0.289 55 L C -0.733 176.242 176.870 0.175 0.000 1.046 55 L CA -0.681 54.316 54.840 0.262 0.000 0.816 55 L CB 0.890 43.074 42.059 0.207 0.000 1.197 55 L HN 0.337 nan 8.230 nan 0.000 0.427 56 F N 1.413 121.471 119.950 0.180 0.000 2.391 56 F HA 0.257 4.806 4.527 0.038 0.000 0.359 56 F C 0.551 176.476 175.800 0.208 0.000 1.122 56 F CA -0.742 57.369 58.000 0.185 0.000 1.120 56 F CB 0.845 39.933 39.000 0.146 0.000 1.142 56 F HN 0.373 nan 8.300 nan 0.000 0.483 57 D N 2.030 122.614 120.400 0.307 0.000 2.264 57 D HA 0.360 5.020 4.640 0.033 0.000 0.250 57 D C -0.032 176.410 176.300 0.237 0.000 1.113 57 D CA 0.118 54.261 54.000 0.238 0.000 0.871 57 D CB 1.123 42.057 40.800 0.224 0.000 1.167 57 D HN 0.603 nan 8.370 nan 0.000 0.447 58 T N -0.351 114.295 114.554 0.153 0.000 2.910 58 T HA 0.799 5.169 4.350 0.033 0.000 0.287 58 T C -0.479 174.109 174.700 -0.186 0.000 1.050 58 T CA -1.052 61.102 62.100 0.090 0.000 1.011 58 T CB 1.377 70.423 68.868 0.296 0.000 1.195 58 T HN 0.297 nan 8.240 nan 0.000 0.540 59 A N 0.059 122.631 122.820 -0.413 0.000 2.274 59 A HA 0.675 5.015 4.320 0.033 0.000 0.309 59 A C 1.325 178.888 177.584 -0.035 0.000 1.226 59 A CA -0.314 51.483 52.037 -0.399 0.000 0.853 59 A CB 0.216 18.644 19.000 -0.954 0.000 1.146 59 A HN 1.202 nan 8.150 nan 0.000 0.518 60 G N 1.336 110.156 108.800 0.032 0.000 2.572 60 G HA2 0.131 4.111 3.960 0.033 0.000 0.216 60 G HA3 0.131 4.111 3.960 0.033 0.000 0.216 60 G C 0.595 175.722 174.900 0.378 0.000 1.133 60 G CA 0.228 45.467 45.100 0.231 0.000 0.791 60 G HN 0.712 nan 8.290 nan 0.000 0.538 61 Q N 0.504 120.461 119.800 0.261 0.000 2.395 61 Q HA 0.283 4.643 4.340 0.033 0.000 0.271 61 Q C 1.056 177.200 176.000 0.240 0.000 1.026 61 Q CA 0.084 56.034 55.803 0.244 0.000 0.900 61 Q CB 0.834 29.714 28.738 0.237 0.000 1.266 61 Q HN 0.245 nan 8.270 nan 0.000 0.430 62 E N 0.937 121.221 120.200 0.139 0.000 2.333 62 E HA -0.168 4.202 4.350 0.033 0.000 0.198 62 E C 0.371 177.001 176.600 0.050 0.000 1.007 62 E CA 0.982 57.424 56.400 0.070 0.000 0.845 62 E CB 0.030 29.738 29.700 0.013 0.000 0.766 62 E HN 0.514 nan 8.360 nan 0.000 0.507 63 D N -0.243 120.180 120.400 0.039 0.000 2.264 63 D HA -0.152 4.508 4.640 0.033 0.000 0.208 63 D C 0.625 176.779 176.300 -0.244 0.000 0.966 63 D CA 0.992 54.923 54.000 -0.114 0.000 0.864 63 D CB -0.053 40.646 40.800 -0.168 0.000 0.933 63 D HN 0.387 nan 8.370 nan 0.000 0.499 64 Y N 0.859 121.198 120.300 0.065 0.000 2.607 64 Y HA 0.091 4.660 4.550 0.031 0.000 0.266 64 Y C 1.285 177.274 175.900 0.149 0.000 1.178 64 Y CA -0.404 57.758 58.100 0.103 0.000 1.226 64 Y CB 0.482 38.966 38.460 0.040 0.000 1.144 64 Y HN -0.240 nan 8.280 nan 0.000 0.528 65 D N 0.423 120.936 120.400 0.189 0.000 2.149 65 D HA -0.147 4.513 4.640 0.033 0.000 0.198 65 D C 1.805 178.174 176.300 0.115 0.000 0.990 65 D CA 1.314 55.401 54.000 0.144 0.000 0.839 65 D CB 0.041 40.877 40.800 0.062 0.000 0.948 65 D HN 0.361 nan 8.370 nan 0.000 0.460 66 R N -0.354 120.200 120.500 0.089 0.000 2.236 66 R HA 0.142 4.502 4.340 0.033 0.000 0.208 66 R C 1.988 178.321 176.300 0.056 0.000 1.036 66 R CA 0.363 56.499 56.100 0.059 0.000 1.001 66 R CB 0.205 30.526 30.300 0.034 0.000 0.896 66 R HN 0.235 nan 8.270 nan 0.000 0.464 67 L N -0.988 120.319 121.223 0.140 0.000 2.425 67 L HA 0.164 4.524 4.340 0.033 0.000 0.215 67 L C 2.434 179.312 176.870 0.013 0.000 1.065 67 L CA 0.065 54.984 54.840 0.131 0.000 0.842 67 L CB -0.234 42.056 42.059 0.384 0.000 1.033 67 L HN 0.031 nan 8.230 nan 0.000 0.474 68 R N 1.295 121.931 120.500 0.228 0.000 2.119 68 R HA -0.188 4.172 4.340 0.033 0.000 0.246 68 R C -0.569 175.395 176.300 -0.559 0.000 1.146 68 R CA 1.945 58.107 56.100 0.103 0.000 0.962 68 R CB -1.010 29.448 30.300 0.264 0.000 0.863 68 R HN 0.187 nan 8.270 nan 0.000 0.442 69 P HA -0.130 nan 4.420 nan 0.000 0.221 69 P C 0.648 177.558 177.300 -0.650 0.000 1.145 69 P CA 1.119 63.587 63.100 -1.053 0.000 0.795 69 P CB -0.031 31.152 31.700 -0.862 0.000 0.775 70 L N -1.732 119.219 121.223 -0.455 0.000 2.549 70 L HA -0.060 4.300 4.340 0.033 0.000 0.229 70 L C 1.586 178.267 176.870 -0.316 0.000 1.158 70 L CA 1.036 55.683 54.840 -0.322 0.000 0.842 70 L CB -0.621 41.266 42.059 -0.287 0.000 0.952 70 L HN -0.004 nan 8.230 nan 0.000 0.452 71 S N -1.792 113.675 115.700 -0.388 0.000 2.517 71 S HA 0.063 4.553 4.470 0.033 0.000 0.214 71 S C 1.397 175.983 174.600 -0.023 0.000 0.991 71 S CA -0.184 57.894 58.200 -0.203 0.000 0.906 71 S CB 0.067 63.209 63.200 -0.097 0.000 0.789 71 S HN 0.325 nan 8.310 nan 0.000 0.513 72 Y N 1.356 121.606 120.300 -0.083 0.000 2.519 72 Y HA 0.238 4.805 4.550 0.027 0.000 0.287 72 Y C -2.049 173.801 175.900 -0.083 0.000 1.128 72 Y CA -2.173 55.919 58.100 -0.013 0.000 1.282 72 Y CB -2.204 36.347 38.460 0.152 0.000 1.027 72 Y HN 0.139 nan 8.280 nan 0.000 0.551 73 P HA -0.025 nan 4.420 nan 0.000 0.264 73 P C -0.035 177.215 177.300 -0.083 0.000 1.183 73 P CA 1.101 64.193 63.100 -0.015 0.000 0.763 73 P CB 0.209 31.885 31.700 -0.040 0.000 0.807 74 Q N -1.454 118.312 119.800 -0.056 0.000 2.489 74 Q HA -0.169 4.191 4.340 0.033 0.000 0.259 74 Q C -0.403 175.513 176.000 -0.139 0.000 0.934 74 Q CA 0.776 56.532 55.803 -0.079 0.000 1.131 74 Q CB -2.605 26.088 28.738 -0.076 0.000 1.472 74 Q HN 0.486 nan 8.270 nan 0.000 0.560 75 T N 0.728 115.170 114.554 -0.187 0.000 2.851 75 T HA 0.069 4.439 4.350 0.033 0.000 0.298 75 T C 0.842 175.391 174.700 -0.251 0.000 0.977 75 T CA -0.201 61.696 62.100 -0.339 0.000 1.126 75 T CB 0.685 69.149 68.868 -0.673 0.000 0.916 75 T HN 0.095 nan 8.240 nan 0.000 0.529 76 D N 1.239 121.509 120.400 -0.217 0.000 2.338 76 D HA 0.178 4.838 4.640 0.033 0.000 0.208 76 D C 0.373 176.601 176.300 -0.119 0.000 0.997 76 D CA 0.518 54.447 54.000 -0.117 0.000 0.880 76 D CB 0.761 41.527 40.800 -0.057 0.000 0.980 76 D HN 0.302 nan 8.370 nan 0.000 0.509 77 V N 0.266 120.052 119.914 -0.215 0.000 3.098 77 V HA 0.367 4.507 4.120 0.033 0.000 0.294 77 V C -1.915 174.029 176.094 -0.251 0.000 1.351 77 V CA -0.778 61.446 62.300 -0.127 0.000 0.999 77 V CB 2.048 33.841 31.823 -0.050 0.000 1.104 77 V HN -0.209 nan 8.190 nan 0.000 0.438 78 F N 5.064 125.044 119.950 0.051 0.000 2.507 78 F HA 0.721 5.275 4.527 0.045 0.000 0.327 78 F C 0.030 175.863 175.800 0.054 0.000 1.068 78 F CA -0.763 57.258 58.000 0.035 0.000 0.965 78 F CB 2.030 41.038 39.000 0.012 0.000 1.192 78 F HN 0.263 nan 8.300 nan 0.000 0.476 79 L N 3.574 124.935 121.223 0.230 0.000 2.401 79 L HA 0.396 4.756 4.340 0.033 0.000 0.263 79 L C -1.146 175.774 176.870 0.084 0.000 1.004 79 L CA -0.739 54.156 54.840 0.092 0.000 0.881 79 L CB 1.324 43.354 42.059 -0.047 0.000 1.219 79 L HN 0.257 nan 8.230 nan 0.000 0.441 80 V N 2.039 122.038 119.914 0.142 0.000 2.356 80 V HA 0.146 4.285 4.120 0.033 0.000 0.258 80 V C 0.367 176.528 176.094 0.112 0.000 1.065 80 V CA -0.290 62.061 62.300 0.086 0.000 0.935 80 V CB 0.494 32.427 31.823 0.183 0.000 1.061 80 V HN 0.753 nan 8.190 nan 0.000 0.484 81 C N 6.062 125.349 119.300 -0.021 0.000 2.364 81 C HA 0.894 5.374 4.460 0.033 0.000 0.356 81 C C -0.141 174.927 174.990 0.131 0.000 1.201 81 C CA -0.864 58.153 59.018 -0.002 0.000 2.227 81 C CB 0.284 27.967 27.740 -0.096 0.000 2.387 81 C HN 0.869 nan 8.230 nan 0.000 0.546 82 F N -0.311 119.696 119.950 0.095 0.000 2.628 82 F HA 0.604 5.151 4.527 0.033 0.000 0.309 82 F C -0.501 175.384 175.800 0.141 0.000 1.108 82 F CA -0.746 57.349 58.000 0.157 0.000 0.971 82 F CB 0.759 39.937 39.000 0.297 0.000 1.279 82 F HN 0.450 nan 8.300 nan 0.000 0.441 83 S N 1.807 117.624 115.700 0.195 0.000 2.528 83 S HA 0.305 4.795 4.470 0.033 0.000 0.277 83 S C 1.145 175.858 174.600 0.188 0.000 1.297 83 S CA -0.162 58.087 58.200 0.083 0.000 1.052 83 S CB 0.956 64.228 63.200 0.120 0.000 0.917 83 S HN 1.346 nan 8.310 nan 0.000 0.492 84 V N 3.984 123.915 119.914 0.028 0.000 3.241 84 V HA -0.012 4.128 4.120 0.033 0.000 0.269 84 V C 1.219 177.378 176.094 0.108 0.000 1.151 84 V CA 1.593 63.963 62.300 0.117 0.000 1.158 84 V CB -1.112 30.727 31.823 0.028 0.000 0.764 84 V HN 0.880 nan 8.190 nan 0.000 0.508 85 V N -2.802 117.173 119.914 0.101 0.000 3.214 85 V HA 0.517 4.657 4.120 0.033 0.000 0.330 85 V C 0.612 176.773 176.094 0.111 0.000 1.403 85 V CA 0.526 62.876 62.300 0.084 0.000 1.143 85 V CB -0.143 31.716 31.823 0.060 0.000 1.098 85 V HN 0.391 nan 8.190 nan 0.000 0.463 86 S N 1.089 116.890 115.700 0.167 0.000 2.539 86 S HA 0.546 5.036 4.470 0.033 0.000 0.235 86 S C -1.748 172.985 174.600 0.223 0.000 1.326 86 S CA -0.901 57.408 58.200 0.181 0.000 1.183 86 S CB 1.709 65.026 63.200 0.194 0.000 1.073 86 S HN 0.204 nan 8.310 nan 0.000 0.480 87 P HA -0.176 nan 4.420 nan 0.000 0.216 87 P C 1.786 179.199 177.300 0.189 0.000 1.157 87 P CA 1.683 64.889 63.100 0.175 0.000 0.880 87 P CB 0.029 31.797 31.700 0.113 0.000 0.791 88 S N -0.635 115.155 115.700 0.150 0.000 2.382 88 S HA -0.176 4.313 4.470 0.033 0.000 0.228 88 S C 2.110 176.809 174.600 0.165 0.000 1.027 88 S CA 1.710 59.986 58.200 0.127 0.000 0.991 88 S CB -1.690 61.574 63.200 0.106 0.000 0.823 88 S HN 0.290 nan 8.310 nan 0.000 0.469 89 S N 0.678 116.520 115.700 0.236 0.000 2.406 89 S HA 0.019 4.509 4.470 0.033 0.000 0.228 89 S C 1.567 176.368 174.600 0.336 0.000 1.020 89 S CA 0.554 58.944 58.200 0.316 0.000 0.965 89 S CB -0.836 62.574 63.200 0.350 0.000 0.798 89 S HN 0.508 nan 8.310 nan 0.000 0.488 90 F N 3.659 123.651 119.950 0.070 0.000 2.293 90 F HA 0.122 4.673 4.527 0.040 0.000 0.297 90 F C 2.392 178.081 175.800 -0.186 0.000 1.089 90 F CA 1.257 59.085 58.000 -0.287 0.000 1.377 90 F CB -0.299 38.425 39.000 -0.460 0.000 1.051 90 F HN 0.438 nan 8.300 nan 0.000 0.511 91 E N -1.048 119.073 120.200 -0.133 0.000 2.216 91 E HA -0.144 4.226 4.350 0.033 0.000 0.192 91 E C 1.204 177.706 176.600 -0.163 0.000 0.988 91 E CA 0.927 57.200 56.400 -0.212 0.000 0.834 91 E CB -0.608 29.051 29.700 -0.069 0.000 0.772 91 E HN 0.295 nan 8.360 nan 0.000 0.479 92 N N 0.919 119.590 118.700 -0.048 0.000 2.494 92 N HA -0.022 4.738 4.740 0.033 0.000 0.182 92 N C 1.678 177.185 175.510 -0.005 0.000 1.076 92 N CA 0.308 53.330 53.050 -0.047 0.000 0.908 92 N CB 0.276 38.782 38.487 0.032 0.000 0.967 92 N HN 0.061 nan 8.380 nan 0.000 0.449 93 V N 0.828 120.768 119.914 0.043 0.000 2.358 93 V HA -0.172 3.968 4.120 0.033 0.000 0.246 93 V C 2.403 178.469 176.094 -0.046 0.000 1.047 93 V CA 1.466 63.834 62.300 0.113 0.000 1.035 93 V CB -0.256 31.536 31.823 -0.052 0.000 0.658 93 V HN 0.319 nan 8.190 nan 0.000 0.452 94 K N -0.525 119.767 120.400 -0.180 0.000 2.067 94 K HA -0.107 4.233 4.320 0.033 0.000 0.203 94 K C 2.158 178.669 176.600 -0.148 0.000 1.048 94 K CA 0.990 57.177 56.287 -0.167 0.000 0.954 94 K CB 0.015 32.385 32.500 -0.217 0.000 0.737 94 K HN 0.307 nan 8.250 nan 0.000 0.444 95 E N 0.552 120.654 120.200 -0.163 0.000 2.216 95 E HA -0.120 4.250 4.350 0.033 0.000 0.192 95 E C 1.563 178.030 176.600 -0.223 0.000 0.988 95 E CA 1.015 57.315 56.400 -0.166 0.000 0.834 95 E CB 0.406 30.019 29.700 -0.146 0.000 0.772 95 E HN 0.276 nan 8.360 nan 0.000 0.479 96 K N -1.221 118.991 120.400 -0.314 0.000 2.431 96 K HA 0.030 4.370 4.320 0.033 0.000 0.213 96 K C 1.851 178.138 176.600 -0.521 0.000 1.258 96 K CA -0.025 55.953 56.287 -0.516 0.000 0.845 96 K CB -0.231 31.771 32.500 -0.829 0.000 1.498 96 K HN -0.076 nan 8.250 nan 0.000 0.451 97 W N 1.482 122.741 121.300 -0.069 0.000 2.329 97 W HA -0.197 4.482 4.660 0.031 0.000 0.324 97 W C 2.011 178.398 176.519 -0.219 0.000 1.222 97 W CA 0.715 58.000 57.345 -0.099 0.000 1.270 97 W CB -0.733 28.693 29.460 -0.057 0.000 1.167 97 W HN -0.119 nan 8.180 nan 0.000 0.467 98 V N 1.056 120.936 119.914 -0.058 0.000 2.380 98 V HA -0.261 3.879 4.120 0.033 0.000 0.251 98 V C -0.613 175.328 176.094 -0.254 0.000 1.063 98 V CA 1.993 64.108 62.300 -0.309 0.000 1.055 98 V CB -2.171 29.496 31.823 -0.259 0.000 0.657 98 V HN 0.033 nan 8.190 nan 0.000 0.455 99 P HA -0.158 nan 4.420 nan 0.000 0.216 99 P C 1.746 178.984 177.300 -0.102 0.000 1.153 99 P CA 1.496 64.514 63.100 -0.135 0.000 0.848 99 P CB 0.069 31.682 31.700 -0.146 0.000 0.787 100 E N 0.097 120.248 120.200 -0.080 0.000 2.051 100 E HA -0.181 4.189 4.350 0.033 0.000 0.192 100 E C 1.934 178.597 176.600 0.105 0.000 0.991 100 E CA 1.315 57.751 56.400 0.061 0.000 0.799 100 E CB -0.509 29.279 29.700 0.147 0.000 0.748 100 E HN 0.204 nan 8.360 nan 0.000 0.449 101 I N -0.562 119.902 120.570 -0.176 0.000 2.252 101 I HA -0.147 4.043 4.170 0.033 0.000 0.245 101 I C 2.477 178.395 176.117 -0.332 0.000 1.102 101 I CA 1.706 62.676 61.300 -0.550 0.000 1.385 101 I CB -1.039 36.220 38.000 -1.234 0.000 1.064 101 I HN 0.039 nan 8.210 nan 0.000 0.414 102 T N -1.977 112.425 114.554 -0.254 0.000 3.035 102 T HA -0.187 4.183 4.350 0.033 0.000 0.268 102 T C 1.722 176.393 174.700 -0.048 0.000 1.109 102 T CA 1.561 63.586 62.100 -0.125 0.000 1.119 102 T CB -0.769 68.036 68.868 -0.104 0.000 0.900 102 T HN 0.651 nan 8.240 nan 0.000 0.503 103 H N 0.975 119.961 119.070 -0.141 0.000 2.317 103 H HA 0.041 4.568 4.556 -0.049 0.000 0.304 103 H C 2.268 177.493 175.328 -0.173 0.000 1.067 103 H CA 1.604 57.540 56.048 -0.188 0.000 1.352 103 H CB -0.291 29.291 29.762 -0.300 0.000 1.398 103 H HN 0.420 nan 8.280 nan 0.000 0.510 104 H N -1.432 117.612 119.070 -0.043 0.000 2.448 104 H HA 0.165 4.762 4.556 0.068 0.000 0.292 104 H C 0.318 175.657 175.328 0.017 0.000 1.035 104 H CA 1.036 57.077 56.048 -0.011 0.000 1.349 104 H CB 0.141 30.067 29.762 0.274 0.000 1.425 104 H HN 0.275 nan 8.280 nan 0.000 0.539 105 c N 1.981 120.656 118.600 0.124 0.000 3.335 105 c HA 0.218 4.808 4.570 0.033 0.000 0.217 105 c C -1.341 172.791 174.090 0.071 0.000 1.330 105 c CA -1.208 55.200 56.329 0.131 0.000 1.470 105 c CB 1.026 43.708 42.510 0.288 0.000 1.806 105 c HN 0.214 nan 8.230 nan 0.000 0.468 106 P HA -0.179 nan 4.420 nan 0.000 0.216 106 P C 1.466 178.805 177.300 0.066 0.000 1.154 106 P CA 1.627 64.742 63.100 0.025 0.000 0.865 106 P CB 0.194 31.894 31.700 0.001 0.000 0.789 107 K N -1.897 118.549 120.400 0.076 0.000 2.367 107 K HA 0.170 4.510 4.320 0.033 0.000 0.194 107 K C 0.414 177.083 176.600 0.115 0.000 1.027 107 K CA 0.410 56.748 56.287 0.084 0.000 1.075 107 K CB -0.640 31.894 32.500 0.057 0.000 0.845 107 K HN 0.154 nan 8.250 nan 0.000 0.529 108 T N 4.965 119.617 114.554 0.163 0.000 2.851 108 T HA 0.162 4.532 4.350 0.033 0.000 0.298 108 T C -2.264 172.609 174.700 0.288 0.000 0.977 108 T CA -1.104 61.116 62.100 0.201 0.000 1.126 108 T CB 1.309 70.335 68.868 0.263 0.000 0.916 108 T HN 0.086 nan 8.240 nan 0.000 0.529 109 P HA 0.401 nan 4.420 nan 0.000 0.274 109 P C -0.987 176.523 177.300 0.350 0.000 1.246 109 P CA -0.446 62.769 63.100 0.193 0.000 0.795 109 P CB 0.499 32.228 31.700 0.049 0.000 1.006 110 F N -1.205 118.811 119.950 0.110 0.000 2.631 110 F HA 0.673 5.222 4.527 0.037 0.000 0.308 110 F C -1.880 173.965 175.800 0.074 0.000 1.097 110 F CA -1.415 56.663 58.000 0.131 0.000 0.952 110 F CB 0.886 39.978 39.000 0.153 0.000 1.307 110 F HN 0.035 nan 8.300 nan 0.000 0.450 111 L N 3.023 124.347 121.223 0.168 0.000 2.342 111 L HA 0.485 4.845 4.340 0.033 0.000 0.271 111 L C -0.971 176.018 176.870 0.199 0.000 1.008 111 L CA -1.192 53.678 54.840 0.049 0.000 0.818 111 L CB 1.903 43.940 42.059 -0.037 0.000 1.296 111 L HN 0.578 nan 8.230 nan 0.000 0.427 112 L N 3.612 124.961 121.223 0.209 0.000 2.260 112 L HA 0.398 4.758 4.340 0.033 0.000 0.289 112 L C -0.554 176.468 176.870 0.253 0.000 1.057 112 L CA -0.183 54.893 54.840 0.394 0.000 0.811 112 L CB 1.441 43.838 42.059 0.563 0.000 1.184 112 L HN 0.262 nan 8.230 nan 0.000 0.429 113 V N 3.504 123.514 119.914 0.159 0.000 2.384 113 V HA 0.540 4.680 4.120 0.033 0.000 0.287 113 V C 0.661 176.573 176.094 -0.304 0.000 1.020 113 V CA -0.783 61.436 62.300 -0.134 0.000 0.850 113 V CB 1.595 33.305 31.823 -0.188 0.000 0.987 113 V HN 0.866 nan 8.190 nan 0.000 0.436 114 G N 2.926 111.459 108.800 -0.445 0.000 2.319 114 G HA2 0.579 4.559 3.960 0.033 0.000 0.308 114 G HA3 0.579 4.559 3.960 0.033 0.000 0.308 114 G C 0.094 174.737 174.900 -0.428 0.000 1.117 114 G CA -0.133 44.548 45.100 -0.698 0.000 0.903 114 G HN 0.768 nan 8.290 nan 0.000 0.436 115 T N -0.089 114.224 114.554 -0.402 0.000 2.948 115 T HA 0.477 4.847 4.350 0.033 0.000 0.285 115 T C 0.281 174.914 174.700 -0.111 0.000 1.019 115 T CA -0.540 61.445 62.100 -0.192 0.000 1.013 115 T CB 1.386 70.177 68.868 -0.128 0.000 1.117 115 T HN 0.712 nan 8.240 nan 0.000 0.533 116 Q N 0.063 119.833 119.800 -0.050 0.000 2.463 116 Q HA -0.175 4.185 4.340 0.033 0.000 0.299 116 Q C 1.046 177.027 176.000 -0.032 0.000 1.353 116 Q CA 0.675 56.466 55.803 -0.021 0.000 0.828 116 Q CB -1.949 26.797 28.738 0.013 0.000 1.157 116 Q HN 0.875 nan 8.270 nan 0.000 0.436 117 I N -2.190 118.352 120.570 -0.046 0.000 2.916 117 I HA -0.184 4.006 4.170 0.033 0.000 0.267 117 I C 1.778 177.878 176.117 -0.028 0.000 1.263 117 I CA 1.593 62.872 61.300 -0.034 0.000 1.471 117 I CB -0.353 37.624 38.000 -0.037 0.000 1.089 117 I HN 0.240 nan 8.210 nan 0.000 0.468 118 D N 2.243 122.619 120.400 -0.039 0.000 2.219 118 D HA -0.182 4.478 4.640 0.033 0.000 0.205 118 D C 1.983 178.265 176.300 -0.030 0.000 0.970 118 D CA 1.024 54.997 54.000 -0.044 0.000 0.851 118 D CB -0.401 40.355 40.800 -0.073 0.000 0.943 118 D HN 0.506 nan 8.370 nan 0.000 0.488 119 L N -0.011 121.200 121.223 -0.020 0.000 2.552 119 L HA 0.085 4.445 4.340 0.033 0.000 0.227 119 L C 2.682 179.553 176.870 0.001 0.000 1.146 119 L CA 0.028 54.865 54.840 -0.005 0.000 0.858 119 L CB -0.238 41.827 42.059 0.010 0.000 0.969 119 L HN -0.102 nan 8.230 nan 0.000 0.451 120 R N 0.247 120.746 120.500 -0.002 0.000 2.115 120 R HA -0.090 4.270 4.340 0.033 0.000 0.230 120 R C 0.359 176.659 176.300 -0.000 0.000 1.111 120 R CA 0.941 57.042 56.100 0.002 0.000 0.976 120 R CB 0.058 30.359 30.300 0.001 0.000 0.870 120 R HN 0.373 nan 8.270 nan 0.000 0.445 121 D N 0.587 120.984 120.400 -0.005 0.000 2.895 121 D HA 0.042 4.702 4.640 0.033 0.000 0.258 121 D C -1.002 175.294 176.300 -0.006 0.000 1.311 121 D CA 0.086 54.082 54.000 -0.005 0.000 0.843 121 D CB 0.367 41.162 40.800 -0.008 0.000 1.055 121 D HN 0.100 nan 8.370 nan 0.000 0.486 122 D N 0.255 120.654 120.400 -0.003 0.000 2.344 122 D HA 0.204 4.864 4.640 0.033 0.000 0.239 122 D C -1.716 174.585 176.300 0.002 0.000 1.064 122 D CA -2.142 51.857 54.000 -0.002 0.000 0.829 122 D CB 2.476 43.275 40.800 -0.001 0.000 1.129 122 D HN -0.208 nan 8.370 nan 0.000 0.506 123 P HA -0.163 nan 4.420 nan 0.000 0.213 123 P C 1.149 178.453 177.300 0.006 0.000 1.170 123 P CA 1.091 64.193 63.100 0.003 0.000 0.902 123 P CB 0.238 31.939 31.700 0.001 0.000 0.789 124 S N -1.075 114.629 115.700 0.006 0.000 2.370 124 S HA -0.164 4.326 4.470 0.033 0.000 0.226 124 S C 1.966 176.574 174.600 0.013 0.000 1.033 124 S CA 2.017 60.222 58.200 0.009 0.000 1.011 124 S CB -1.495 61.710 63.200 0.009 0.000 0.852 124 S HN 0.294 nan 8.310 nan 0.000 0.457 125 T N 3.271 117.834 114.554 0.015 0.000 2.701 125 T HA -0.002 4.368 4.350 0.033 0.000 0.263 125 T C 1.947 176.659 174.700 0.021 0.000 1.040 125 T CA 1.513 63.625 62.100 0.021 0.000 1.147 125 T CB -0.521 68.360 68.868 0.022 0.000 0.865 125 T HN 0.644 nan 8.240 nan 0.000 0.426 126 I N 0.198 120.778 120.570 0.015 0.000 2.394 126 I HA -0.043 4.147 4.170 0.033 0.000 0.251 126 I C 2.459 178.585 176.117 0.014 0.000 1.136 126 I CA 1.627 62.935 61.300 0.014 0.000 1.425 126 I CB -0.467 37.538 38.000 0.009 0.000 1.079 126 I HN 0.235 nan 8.210 nan 0.000 0.425 127 E N 2.805 123.012 120.200 0.012 0.000 2.031 127 E HA -0.275 4.095 4.350 0.033 0.000 0.193 127 E C 2.289 178.897 176.600 0.014 0.000 0.994 127 E CA 1.983 58.389 56.400 0.011 0.000 0.800 127 E CB -0.075 29.631 29.700 0.009 0.000 0.752 127 E HN 0.729 nan 8.360 nan 0.000 0.447 128 K N 0.280 120.690 120.400 0.017 0.000 2.147 128 K HA -0.143 4.196 4.320 0.033 0.000 0.205 128 K C 2.194 178.807 176.600 0.023 0.000 1.049 128 K CA 1.304 57.602 56.287 0.019 0.000 0.936 128 K CB -0.283 32.230 32.500 0.022 0.000 0.722 128 K HN 0.186 nan 8.250 nan 0.000 0.446 129 L N 1.155 122.393 121.223 0.024 0.000 2.027 129 L HA -0.098 4.262 4.340 0.033 0.000 0.206 129 L C 2.890 179.773 176.870 0.022 0.000 1.074 129 L CA 1.217 56.073 54.840 0.027 0.000 0.745 129 L CB -0.602 41.474 42.059 0.028 0.000 0.898 129 L HN 0.364 nan 8.230 nan 0.000 0.433 130 A N -0.113 122.717 122.820 0.017 0.000 1.940 130 A HA -0.278 4.062 4.320 0.033 0.000 0.219 130 A C 2.361 179.953 177.584 0.014 0.000 1.176 130 A CA 2.023 54.068 52.037 0.014 0.000 0.631 130 A CB -0.494 18.512 19.000 0.011 0.000 0.814 130 A HN 0.330 nan 8.150 nan 0.000 0.446 131 K N -0.432 119.977 120.400 0.014 0.000 2.103 131 K HA -0.150 4.190 4.320 0.033 0.000 0.207 131 K C 1.540 178.149 176.600 0.015 0.000 1.048 131 K CA 1.465 57.760 56.287 0.014 0.000 0.930 131 K CB -0.151 32.358 32.500 0.014 0.000 0.716 131 K HN 0.495 nan 8.250 nan 0.000 0.444 132 N N 0.721 119.432 118.700 0.019 0.000 2.370 132 N HA -0.042 4.718 4.740 0.033 0.000 0.198 132 N C -0.903 174.619 175.510 0.020 0.000 1.156 132 N CA 0.366 53.428 53.050 0.020 0.000 0.839 132 N CB 0.301 38.803 38.487 0.025 0.000 0.989 132 N HN 0.066 nan 8.380 nan 0.000 0.468 133 K N 0.656 121.066 120.400 0.017 0.000 3.549 133 K HA -0.170 4.170 4.320 0.033 0.000 0.275 133 K C -0.851 175.760 176.600 0.018 0.000 1.060 133 K CA 0.594 56.890 56.287 0.015 0.000 0.812 133 K CB -1.629 30.880 32.500 0.014 0.000 1.374 133 K HN 0.572 nan 8.250 nan 0.000 0.455 134 Q N -0.467 119.344 119.800 0.019 0.000 2.590 134 Q HA 0.547 4.907 4.340 0.033 0.000 0.295 134 Q C -1.014 174.996 176.000 0.018 0.000 0.973 134 Q CA -1.014 54.802 55.803 0.022 0.000 0.768 134 Q CB 2.465 31.222 28.738 0.031 0.000 1.479 134 Q HN 0.163 nan 8.270 nan 0.000 0.419 135 K N 0.535 120.944 120.400 0.015 0.000 2.532 135 K HA 0.524 4.864 4.320 0.033 0.000 0.265 135 K C -2.762 173.840 176.600 0.004 0.000 0.948 135 K CA -1.937 54.355 56.287 0.008 0.000 0.842 135 K CB 1.949 34.449 32.500 0.000 0.000 1.392 135 K HN 0.295 nan 8.250 nan 0.000 0.436 136 P HA 0.024 nan 4.420 nan 0.000 0.266 136 P C -0.436 176.843 177.300 -0.034 0.000 1.195 136 P CA -0.192 62.910 63.100 0.002 0.000 0.768 136 P CB 0.305 32.009 31.700 0.006 0.000 0.838 137 I N 1.978 122.512 120.570 -0.061 0.000 2.648 137 I HA 0.038 4.228 4.170 0.033 0.000 0.284 137 I C 1.217 177.251 176.117 -0.138 0.000 1.153 137 I CA 0.400 61.582 61.300 -0.196 0.000 1.426 137 I CB -0.375 37.383 38.000 -0.403 0.000 1.381 137 I HN 0.391 nan 8.210 nan 0.000 0.571 138 T N 3.292 117.744 114.554 -0.170 0.000 2.934 138 T HA 0.387 4.757 4.350 0.033 0.000 0.283 138 T C -1.956 172.662 174.700 -0.137 0.000 1.005 138 T CA -1.836 60.203 62.100 -0.103 0.000 1.041 138 T CB 1.703 70.527 68.868 -0.074 0.000 1.042 138 T HN 0.287 nan 8.240 nan 0.000 0.505 139 P HA -0.045 nan 4.420 nan 0.000 0.218 139 P C 1.087 178.318 177.300 -0.116 0.000 1.148 139 P CA 0.899 63.980 63.100 -0.032 0.000 0.822 139 P CB 0.117 31.880 31.700 0.105 0.000 0.784 140 E N -1.179 118.977 120.200 -0.073 0.000 2.047 140 E HA -0.109 4.261 4.350 0.033 0.000 0.191 140 E C 2.016 178.565 176.600 -0.084 0.000 0.987 140 E CA 1.553 57.919 56.400 -0.056 0.000 0.799 140 E CB -1.543 28.137 29.700 -0.032 0.000 0.752 140 E HN 0.181 nan 8.360 nan 0.000 0.449 141 T N 0.694 115.181 114.554 -0.112 0.000 2.708 141 T HA -0.159 4.211 4.350 0.033 0.000 0.266 141 T C 1.957 176.611 174.700 -0.077 0.000 1.037 141 T CA 1.435 63.481 62.100 -0.090 0.000 1.146 141 T CB -0.441 68.341 68.868 -0.143 0.000 0.865 141 T HN 0.279 nan 8.240 nan 0.000 0.435 142 A N 1.696 124.344 122.820 -0.286 0.000 1.877 142 A HA -0.141 4.199 4.320 0.033 0.000 0.216 142 A C 2.186 179.606 177.584 -0.273 0.000 1.186 142 A CA 1.640 53.470 52.037 -0.345 0.000 0.620 142 A CB -0.606 17.796 19.000 -0.997 0.000 0.822 142 A HN 0.571 nan 8.150 nan 0.000 0.443 143 E N -0.173 119.849 120.200 -0.297 0.000 2.204 143 E HA -0.190 4.180 4.350 0.033 0.000 0.195 143 E C 1.986 178.584 176.600 -0.004 0.000 0.990 143 E CA 1.280 57.642 56.400 -0.064 0.000 0.821 143 E CB -0.111 29.591 29.700 0.003 0.000 0.750 143 E HN 0.629 nan 8.360 nan 0.000 0.477 144 K N 0.451 120.845 120.400 -0.011 0.000 2.007 144 K HA -0.127 4.213 4.320 0.033 0.000 0.206 144 K C 2.187 178.801 176.600 0.024 0.000 1.047 144 K CA 0.746 57.040 56.287 0.011 0.000 0.937 144 K CB -0.201 32.306 32.500 0.012 0.000 0.718 144 K HN 0.011 nan 8.250 nan 0.000 0.438 145 L N 1.481 122.729 121.223 0.042 0.000 2.042 145 L HA -0.192 4.168 4.340 0.033 0.000 0.210 145 L C 2.255 179.154 176.870 0.049 0.000 1.076 145 L CA 1.858 56.712 54.840 0.023 0.000 0.749 145 L CB -0.664 41.391 42.059 -0.007 0.000 0.893 145 L HN 0.182 nan 8.230 nan 0.000 0.432 146 A N -0.468 122.401 122.820 0.081 0.000 1.883 146 A HA -0.257 4.083 4.320 0.033 0.000 0.217 146 A C 2.443 180.053 177.584 0.044 0.000 1.186 146 A CA 2.058 54.155 52.037 0.100 0.000 0.624 146 A CB -0.590 18.496 19.000 0.142 0.000 0.822 146 A HN 0.521 nan 8.150 nan 0.000 0.444 147 R N -0.549 119.971 120.500 0.032 0.000 2.092 147 R HA -0.099 4.261 4.340 0.033 0.000 0.231 147 R C 1.673 177.984 176.300 0.019 0.000 1.119 147 R CA 1.363 57.472 56.100 0.015 0.000 0.970 147 R CB -0.367 29.942 30.300 0.014 0.000 0.864 147 R HN 0.526 nan 8.270 nan 0.000 0.440 148 D N 0.911 121.325 120.400 0.024 0.000 2.084 148 D HA -0.139 4.521 4.640 0.033 0.000 0.194 148 D C 1.813 178.138 176.300 0.042 0.000 0.990 148 D CA 1.186 55.199 54.000 0.022 0.000 0.826 148 D CB -0.159 40.645 40.800 0.007 0.000 0.971 148 D HN 0.190 nan 8.370 nan 0.000 0.453 149 L N -0.242 121.026 121.223 0.074 0.000 2.622 149 L HA -0.014 4.346 4.340 0.033 0.000 0.233 149 L C 0.009 177.012 176.870 0.222 0.000 1.156 149 L CA 0.143 55.075 54.840 0.153 0.000 0.866 149 L CB -0.331 41.860 42.059 0.221 0.000 0.980 149 L HN -0.031 nan 8.230 nan 0.000 0.448 150 K N -0.720 119.733 120.400 0.089 0.000 3.181 150 K HA -0.146 4.194 4.320 0.033 0.000 0.269 150 K C 0.014 176.487 176.600 -0.211 0.000 1.097 150 K CA 0.732 57.024 56.287 0.007 0.000 0.783 150 K CB -1.897 30.640 32.500 0.061 0.000 1.267 150 K HN 0.365 nan 8.250 nan 0.000 0.484 151 A N -0.291 122.325 122.820 -0.341 0.000 2.286 151 A HA 0.512 4.852 4.320 0.033 0.000 0.286 151 A C 1.645 178.976 177.584 -0.422 0.000 1.097 151 A CA -0.285 51.267 52.037 -0.808 0.000 0.821 151 A CB 0.696 19.419 19.000 -0.462 0.000 1.076 151 A HN 0.071 nan 8.150 nan 0.000 0.490 152 V N 0.798 120.458 119.914 -0.423 0.000 2.252 152 V HA -0.125 4.015 4.120 0.033 0.000 0.249 152 V C 1.059 177.079 176.094 -0.123 0.000 1.056 152 V CA 2.624 64.799 62.300 -0.208 0.000 1.022 152 V CB -1.244 30.482 31.823 -0.163 0.000 0.641 152 V HN 1.086 nan 8.190 nan 0.000 0.445 153 K N -2.164 118.179 120.400 -0.095 0.000 2.735 153 K HA 0.301 4.641 4.320 0.033 0.000 0.295 153 K C -1.539 175.102 176.600 0.068 0.000 1.052 153 K CA -0.857 55.426 56.287 -0.007 0.000 0.853 153 K CB 1.107 33.598 32.500 -0.016 0.000 1.535 153 K HN -0.089 nan 8.250 nan 0.000 0.383 154 Y N 1.465 121.766 120.300 0.001 0.000 2.342 154 Y HA 0.556 5.124 4.550 0.031 0.000 0.334 154 Y C -0.932 174.971 175.900 0.005 0.000 1.067 154 Y CA -0.377 57.747 58.100 0.041 0.000 1.128 154 Y CB 1.619 40.133 38.460 0.091 0.000 1.200 154 Y HN 0.592 nan 8.280 nan 0.000 0.464 155 V N 3.494 122.943 119.914 -0.775 0.000 2.841 155 V HA 0.749 4.888 4.120 0.033 0.000 0.310 155 V C -1.299 174.261 176.094 -0.891 0.000 1.090 155 V CA -0.959 60.942 62.300 -0.665 0.000 0.930 155 V CB 1.638 33.242 31.823 -0.364 0.000 1.014 155 V HN 0.881 nan 8.190 nan 0.000 0.425 156 E N 2.972 122.807 120.200 -0.609 0.000 2.369 156 E HA 0.900 5.270 4.350 0.033 0.000 0.270 156 E C -0.651 175.809 176.600 -0.232 0.000 0.909 156 E CA -0.653 55.495 56.400 -0.420 0.000 0.775 156 E CB 2.381 31.921 29.700 -0.266 0.000 1.270 156 E HN 1.475 nan 8.360 nan 0.000 0.445 157 C N -0.602 118.592 119.300 -0.175 0.000 3.272 157 C HA 0.870 5.350 4.460 0.033 0.000 0.363 157 C C -1.129 173.818 174.990 -0.071 0.000 1.514 157 C CA -0.605 58.351 59.018 -0.104 0.000 1.185 157 C CB 1.152 28.838 27.740 -0.090 0.000 1.716 157 C HN 0.726 nan 8.230 nan 0.000 0.440 158 S N -0.448 115.230 115.700 -0.037 0.000 2.733 158 S HA 0.653 5.143 4.470 0.033 0.000 0.294 158 S C 0.547 175.154 174.600 0.011 0.000 1.149 158 S CA 0.348 58.530 58.200 -0.029 0.000 1.034 158 S CB 1.371 64.539 63.200 -0.053 0.000 1.015 158 S HN 2.035 nan 8.310 nan 0.000 0.486 159 A N 4.559 127.421 122.820 0.069 0.000 2.014 159 A HA 0.076 4.416 4.320 0.033 0.000 0.218 159 A C 1.809 179.481 177.584 0.147 0.000 1.163 159 A CA 1.082 53.232 52.037 0.189 0.000 0.652 159 A CB -0.529 18.668 19.000 0.328 0.000 0.808 159 A HN 0.802 nan 8.150 nan 0.000 0.449 160 L N 0.362 121.470 121.223 -0.193 0.000 1.988 160 L HA -0.085 4.275 4.340 0.033 0.000 0.207 160 L C 2.572 179.281 176.870 -0.268 0.000 1.071 160 L CA 2.932 57.390 54.840 -0.637 0.000 0.744 160 L CB -0.909 40.709 42.059 -0.734 0.000 0.893 160 L HN 0.490 nan 8.230 nan 0.000 0.433 161 T N -4.300 110.160 114.554 -0.156 0.000 3.107 161 T HA 0.045 4.415 4.350 0.033 0.000 0.249 161 T C 1.019 175.699 174.700 -0.034 0.000 1.096 161 T CA 0.398 62.447 62.100 -0.086 0.000 1.012 161 T CB -0.049 68.775 68.868 -0.073 0.000 0.977 161 T HN 0.533 nan 8.240 nan 0.000 0.527 162 Q N -0.368 119.428 119.800 -0.007 0.000 2.284 162 Q HA -0.210 4.150 4.340 0.033 0.000 0.205 162 Q C 0.179 176.195 176.000 0.026 0.000 0.682 162 Q CA 1.171 56.994 55.803 0.033 0.000 1.401 162 Q CB -1.371 27.389 28.738 0.037 0.000 1.643 162 Q HN 0.732 nan 8.270 nan 0.000 0.717 163 K N 0.430 120.829 120.400 -0.001 0.000 2.451 163 K HA 0.167 4.507 4.320 0.033 0.000 0.280 163 K C 1.254 177.847 176.600 -0.011 0.000 1.020 163 K CA 1.186 57.468 56.287 -0.007 0.000 1.008 163 K CB 0.122 32.610 32.500 -0.021 0.000 0.917 163 K HN 0.313 nan 8.250 nan 0.000 0.478 164 G N 3.532 112.325 108.800 -0.011 0.000 2.228 164 G HA2 -0.329 3.651 3.960 0.033 0.000 0.270 164 G HA3 -0.329 3.651 3.960 0.033 0.000 0.270 164 G C 0.596 175.484 174.900 -0.020 0.000 0.976 164 G CA 0.562 45.643 45.100 -0.032 0.000 0.636 164 G HN 0.646 nan 8.290 nan 0.000 0.542 165 L N 1.118 122.363 121.223 0.037 0.000 1.989 165 L HA 0.069 4.429 4.340 0.033 0.000 0.211 165 L C 2.721 179.707 176.870 0.193 0.000 1.071 165 L CA 3.349 58.260 54.840 0.119 0.000 0.749 165 L CB -0.577 41.589 42.059 0.179 0.000 0.890 165 L HN 0.441 nan 8.230 nan 0.000 0.431 166 K N -0.648 119.872 120.400 0.200 0.000 2.032 166 K HA -0.263 4.077 4.320 0.033 0.000 0.209 166 K C 2.165 178.842 176.600 0.128 0.000 1.048 166 K CA 1.853 58.286 56.287 0.244 0.000 0.927 166 K CB -0.477 32.132 32.500 0.182 0.000 0.712 166 K HN 0.571 nan 8.250 nan 0.000 0.441 167 N N 0.409 119.134 118.700 0.042 0.000 2.149 167 N HA -0.164 4.596 4.740 0.033 0.000 0.188 167 N C 1.739 177.193 175.510 -0.093 0.000 1.019 167 N CA 1.486 54.523 53.050 -0.020 0.000 0.857 167 N CB 0.027 38.489 38.487 -0.042 0.000 0.997 167 N HN 0.061 nan 8.380 nan 0.000 0.426 168 V N 0.736 120.552 119.914 -0.164 0.000 2.252 168 V HA -0.245 3.895 4.120 0.033 0.000 0.249 168 V C 1.852 177.650 176.094 -0.492 0.000 1.056 168 V CA 1.828 63.904 62.300 -0.372 0.000 1.022 168 V CB -0.798 30.707 31.823 -0.530 0.000 0.641 168 V HN 0.255 nan 8.190 nan 0.000 0.445 169 F N -0.176 119.587 119.950 -0.311 0.000 2.367 169 F HA -0.042 4.506 4.527 0.035 0.000 0.298 169 F C 2.217 177.914 175.800 -0.172 0.000 1.094 169 F CA 1.081 58.873 58.000 -0.347 0.000 1.409 169 F CB -0.432 38.094 39.000 -0.791 0.000 1.064 169 F HN 0.172 nan 8.300 nan 0.000 0.528 170 D N 0.266 120.682 120.400 0.026 0.000 2.097 170 D HA -0.125 4.535 4.640 0.033 0.000 0.197 170 D C 2.155 178.433 176.300 -0.036 0.000 0.984 170 D CA 1.057 55.067 54.000 0.018 0.000 0.826 170 D CB -0.227 40.584 40.800 0.020 0.000 0.973 170 D HN 0.179 nan 8.370 nan 0.000 0.460 171 E N 0.727 120.881 120.200 -0.077 0.000 2.153 171 E HA -0.115 4.255 4.350 0.033 0.000 0.194 171 E C 2.024 178.564 176.600 -0.101 0.000 0.988 171 E CA 0.684 57.028 56.400 -0.093 0.000 0.811 171 E CB -0.192 29.436 29.700 -0.121 0.000 0.746 171 E HN 0.205 nan 8.360 nan 0.000 0.466 172 A N 1.140 123.882 122.820 -0.130 0.000 1.902 172 A HA -0.141 4.199 4.320 0.033 0.000 0.217 172 A C 2.330 179.875 177.584 -0.065 0.000 1.181 172 A CA 1.085 53.053 52.037 -0.115 0.000 0.623 172 A CB -0.612 18.292 19.000 -0.160 0.000 0.818 172 A HN 0.170 nan 8.150 nan 0.000 0.443 173 I N -0.222 120.321 120.570 -0.046 0.000 2.226 173 I HA -0.261 3.929 4.170 0.033 0.000 0.245 173 I C 2.382 178.449 176.117 -0.084 0.000 1.100 173 I CA 1.071 62.334 61.300 -0.062 0.000 1.374 173 I CB -0.355 37.612 38.000 -0.054 0.000 1.057 173 I HN 0.301 nan 8.210 nan 0.000 0.413 174 L N 0.520 121.701 121.223 -0.069 0.000 2.017 174 L HA -0.221 4.139 4.340 0.033 0.000 0.208 174 L C 2.911 179.746 176.870 -0.058 0.000 1.073 174 L CA 1.493 56.295 54.840 -0.063 0.000 0.745 174 L CB -0.895 41.133 42.059 -0.052 0.000 0.894 174 L HN 0.245 nan 8.230 nan 0.000 0.432 175 A N 0.118 122.903 122.820 -0.058 0.000 1.908 175 A HA -0.204 4.136 4.320 0.033 0.000 0.218 175 A C 2.504 180.065 177.584 -0.039 0.000 1.181 175 A CA 1.955 53.962 52.037 -0.050 0.000 0.627 175 A CB -0.728 18.239 19.000 -0.055 0.000 0.818 175 A HN 0.433 nan 8.150 nan 0.000 0.445 176 A N -0.757 122.035 122.820 -0.045 0.000 1.969 176 A HA 0.112 4.452 4.320 0.033 0.000 0.218 176 A C 1.947 179.508 177.584 -0.038 0.000 1.169 176 A CA 1.212 53.225 52.037 -0.040 0.000 0.635 176 A CB -0.403 18.568 19.000 -0.047 0.000 0.810 176 A HN 0.453 nan 8.150 nan 0.000 0.445 177 L N -0.262 120.925 121.223 -0.060 0.000 2.591 177 L HA 0.067 4.427 4.340 0.033 0.000 0.228 177 L C 0.594 177.447 176.870 -0.027 0.000 1.133 177 L CA -0.134 54.673 54.840 -0.056 0.000 0.880 177 L CB -0.201 41.794 42.059 -0.106 0.000 1.033 177 L HN 0.337 nan 8.230 nan 0.000 0.450 178 E N 2.963 123.149 120.200 -0.024 0.000 2.328 178 E HA 0.078 4.448 4.350 0.033 0.000 0.265 178 E C -2.061 174.537 176.600 -0.003 0.000 1.057 178 E CA -1.968 54.423 56.400 -0.015 0.000 0.916 178 E CB 0.493 30.181 29.700 -0.019 0.000 0.993 178 E HN -0.030 nan 8.360 nan 0.000 0.446 179 P HA 0.079 nan 4.420 nan 0.000 0.267 179 P C -2.371 174.934 177.300 0.009 0.000 1.205 179 P CA -0.983 62.123 63.100 0.009 0.000 0.765 179 P CB 0.339 32.045 31.700 0.010 0.000 0.828 180 P HA 0.105 nan 4.420 nan 0.000 0.274 180 P C 0.132 177.439 177.300 0.012 0.000 1.264 180 P CA -0.157 62.952 63.100 0.013 0.000 0.795 180 P CB 0.767 32.477 31.700 0.017 0.000 1.064 181 E N 0.153 120.361 120.200 0.012 0.000 2.422 181 E HA 0.080 4.450 4.350 0.033 0.000 0.260 181 E C -1.958 174.649 176.600 0.011 0.000 1.108 181 E CA -1.262 55.144 56.400 0.011 0.000 0.943 181 E CB -0.723 28.984 29.700 0.012 0.000 0.961 181 E HN 0.336 nan 8.360 nan 0.000 0.443 182 P HA -0.064 nan 4.420 nan 0.000 0.264 182 P C -0.706 176.599 177.300 0.009 0.000 1.193 182 P CA 0.376 63.481 63.100 0.009 0.000 0.763 182 P CB 0.422 32.127 31.700 0.008 0.000 0.810 183 K N -0.491 119.915 120.400 0.010 0.000 3.407 183 K HA -0.154 4.186 4.320 0.033 0.000 0.312 183 K C 0.107 176.714 176.600 0.011 0.000 1.302 183 K CA 1.232 57.525 56.287 0.010 0.000 0.931 183 K CB -1.554 30.951 32.500 0.008 0.000 1.257 183 K HN 0.466 nan 8.250 nan 0.000 0.454 184 K N -0.001 120.407 120.400 0.013 0.000 2.313 184 K HA 0.609 4.949 4.320 0.033 0.000 0.235 184 K C 0.006 176.616 176.600 0.017 0.000 1.035 184 K CA -0.732 55.564 56.287 0.015 0.000 0.868 184 K CB 2.116 34.626 32.500 0.015 0.000 1.232 184 K HN -0.012 nan 8.250 nan 0.000 0.459 185 S N -0.787 114.925 115.700 0.019 0.000 2.627 185 S HA 0.554 5.044 4.470 0.033 0.000 0.283 185 S C -0.059 174.558 174.600 0.027 0.000 1.127 185 S CA -0.552 57.661 58.200 0.022 0.000 0.863 185 S CB 1.533 64.745 63.200 0.020 0.000 1.121 185 S HN 0.582 nan 8.310 nan 0.000 0.479 186 R N 0.048 120.566 120.500 0.029 0.000 2.492 186 R HA 0.272 4.632 4.340 0.033 0.000 0.219 186 R C 0.493 176.815 176.300 0.038 0.000 0.886 186 R CA -0.324 55.798 56.100 0.038 0.000 1.003 186 R CB 0.185 30.505 30.300 0.034 0.000 1.345 186 R HN 0.572 nan 8.270 nan 0.000 0.631 187 R N 1.403 121.917 120.500 0.023 0.000 2.585 187 R HA 0.005 4.365 4.340 0.033 0.000 0.275 187 R C -0.550 175.763 176.300 0.023 0.000 1.018 187 R CA 0.122 56.228 56.100 0.010 0.000 1.072 187 R CB 0.517 30.820 30.300 0.005 0.000 0.953 187 R HN 0.114 nan 8.270 nan 0.000 0.419 188 c N 5.772 124.383 118.600 0.019 0.000 2.627 188 c HA 0.280 4.870 4.570 0.033 0.000 0.404 188 c C -0.202 173.912 174.090 0.040 0.000 1.340 188 c CA -0.478 55.885 56.329 0.056 0.000 1.758 188 c CB -0.615 41.954 42.510 0.098 0.000 2.501 188 c HN 0.546 nan 8.230 nan 0.000 0.588 189 V N 8.813 128.754 119.914 0.045 0.000 2.334 189 V HA 0.446 4.586 4.120 0.033 0.000 0.281 189 V C -0.037 176.083 176.094 0.043 0.000 1.016 189 V CA -0.226 62.093 62.300 0.032 0.000 0.832 189 V CB 0.963 32.800 31.823 0.023 0.000 0.999 189 V HN 0.716 nan 8.190 nan 0.000 0.439 190 L N 5.529 126.777 121.223 0.041 0.000 2.381 190 L HA 0.631 4.991 4.340 0.033 0.000 0.274 190 L C -0.320 176.565 176.870 0.025 0.000 0.988 190 L CA -0.823 54.044 54.840 0.047 0.000 0.824 190 L CB 1.791 43.889 42.059 0.065 0.000 1.263 190 L HN 0.485 nan 8.230 nan 0.000 0.410 191 L N 0.000 121.237 121.223 0.024 0.000 2.949 191 L HA 0.000 4.360 4.340 0.033 0.000 0.249 191 L CA 0.000 54.849 54.840 0.015 0.000 0.813 191 L CB 0.000 42.065 42.059 0.009 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502