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 3fl9_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTXWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQLVPR 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 5.350 125.949 120.570 0.049 0.000 2.308 2 I HA 0.278 4.448 4.170 -0.001 0.000 0.293 2 I C -0.132 176.006 176.117 0.036 0.000 1.078 2 I CA -0.792 60.535 61.300 0.045 0.000 1.292 2 I CB 1.035 39.054 38.000 0.032 0.000 1.423 2 I HN 0.353 nan 8.210 nan 0.000 0.493 3 V N 5.868 125.844 119.914 0.105 0.000 2.405 3 V HA 0.154 4.274 4.120 -0.001 0.000 0.264 3 V C 0.439 176.617 176.094 0.139 0.000 1.048 3 V CA 0.077 62.484 62.300 0.179 0.000 0.966 3 V CB 0.599 32.632 31.823 0.350 0.000 1.015 3 V HN 0.727 nan 8.190 nan 0.000 0.477 4 S N 5.432 121.162 115.700 0.050 0.000 2.473 4 S HA 0.654 5.123 4.470 -0.001 0.000 0.307 4 S C -0.583 174.282 174.600 0.443 0.000 1.094 4 S CA -0.426 57.838 58.200 0.106 0.000 1.070 4 S CB 0.870 63.900 63.200 -0.285 0.000 1.019 4 S HN 0.429 nan 8.310 nan 0.000 0.480 5 F N 2.934 123.037 119.950 0.255 0.000 2.420 5 F HA 0.474 5.001 4.527 -0.001 0.000 0.352 5 F C 0.249 176.321 175.800 0.452 0.000 1.108 5 F CA -1.347 56.887 58.000 0.390 0.000 1.162 5 F CB 0.881 40.078 39.000 0.329 0.000 1.118 5 F HN 0.386 nan 8.300 nan 0.000 0.510 6 M N 6.061 126.018 119.600 0.596 0.000 2.114 6 M HA 0.627 5.107 4.480 -0.001 0.000 0.332 6 M C -1.723 174.638 176.300 0.101 0.000 1.014 6 M CA -0.604 54.932 55.300 0.393 0.000 0.956 6 M CB 1.256 34.099 32.600 0.403 0.000 1.551 6 M HN 0.303 nan 8.290 nan 0.000 0.427 7 V N 4.323 124.264 119.914 0.045 0.000 2.932 7 V HA 0.975 5.095 4.120 -0.001 0.000 0.307 7 V C -1.615 174.416 176.094 -0.104 0.000 1.147 7 V CA -0.285 61.936 62.300 -0.132 0.000 0.951 7 V CB 1.984 33.503 31.823 -0.506 0.000 1.031 7 V HN 1.093 nan 8.190 nan 0.000 0.426 8 A N 7.290 130.076 122.820 -0.056 0.000 2.305 8 A HA 0.924 5.244 4.320 -0.001 0.000 0.322 8 A C -0.485 177.059 177.584 -0.066 0.000 1.187 8 A CA -0.574 51.448 52.037 -0.024 0.000 0.825 8 A CB 1.342 20.451 19.000 0.182 0.000 1.164 8 A HN 1.206 nan 8.150 nan 0.000 0.498 9 M N 1.044 120.477 119.600 -0.279 0.000 2.719 9 M HA 0.486 4.966 4.480 -0.001 0.000 0.291 9 M C -1.429 174.656 176.300 -0.358 0.000 1.264 9 M CA -0.599 54.561 55.300 -0.233 0.000 0.811 9 M CB 2.278 34.737 32.600 -0.235 0.000 1.756 9 M HN 0.804 nan 8.290 nan 0.000 0.464 10 D N -0.466 119.861 120.400 -0.122 0.000 2.467 10 D HA 0.273 4.913 4.640 -0.001 0.000 0.245 10 D C 0.214 176.545 176.300 0.053 0.000 1.038 10 D CA -0.058 53.926 54.000 -0.027 0.000 1.038 10 D CB 1.431 42.317 40.800 0.144 0.000 1.278 10 D HN 0.627 nan 8.370 nan 0.000 0.564 11 E N -0.486 119.779 120.200 0.109 0.000 2.153 11 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 11 E C 0.537 177.202 176.600 0.108 0.000 0.988 11 E CA 0.753 57.215 56.400 0.105 0.000 0.811 11 E CB 0.099 29.854 29.700 0.091 0.000 0.746 11 E HN 0.309 nan 8.360 nan 0.000 0.466 12 N N 0.090 118.882 118.700 0.153 0.000 2.230 12 N HA 0.115 4.855 4.740 -0.001 0.000 0.202 12 N C -0.258 175.442 175.510 0.317 0.000 1.119 12 N CA 0.054 53.233 53.050 0.215 0.000 0.851 12 N CB 0.781 39.429 38.487 0.269 0.000 0.990 12 N HN 0.045 nan 8.380 nan 0.000 0.497 13 R N -0.254 120.384 120.500 0.230 0.000 3.762 13 R HA -0.098 4.241 4.340 -0.001 0.000 0.328 13 R C -0.763 175.646 176.300 0.182 0.000 1.164 13 R CA 0.068 56.319 56.100 0.252 0.000 0.861 13 R CB -2.073 28.433 30.300 0.344 0.000 1.408 13 R HN -0.065 nan 8.270 nan 0.000 0.502 14 V N 2.592 122.496 119.914 -0.015 0.000 2.479 14 V HA 0.039 4.159 4.120 -0.001 0.000 0.281 14 V C 1.603 177.679 176.094 -0.031 0.000 1.031 14 V CA 1.006 63.075 62.300 -0.385 0.000 1.038 14 V CB 0.749 32.432 31.823 -0.234 0.000 0.981 14 V HN 0.357 nan 8.190 nan 0.000 0.478 15 I N 2.058 122.555 120.570 -0.121 0.000 3.856 15 I HA 0.785 4.955 4.170 -0.001 0.000 0.330 15 I C 0.519 176.536 176.117 -0.167 0.000 1.546 15 I CA -0.005 61.308 61.300 0.022 0.000 1.132 15 I CB 0.346 38.398 38.000 0.087 0.000 1.157 15 I HN 0.694 nan 8.210 nan 0.000 0.440 16 G N 0.847 109.444 108.800 -0.338 0.000 2.356 16 G HA2 0.172 4.131 3.960 -0.001 0.000 0.300 16 G HA3 0.172 4.131 3.960 -0.001 0.000 0.300 16 G C -1.667 173.048 174.900 -0.307 0.000 1.331 16 G CA -0.566 44.299 45.100 -0.392 0.000 0.905 16 G HN 0.250 nan 8.290 nan 0.000 0.587 17 K N -1.296 118.957 120.400 -0.245 0.000 1.761 17 K HA 0.495 4.814 4.320 -0.001 0.000 0.275 17 K C 1.736 178.278 176.600 -0.096 0.000 0.950 17 K CA 0.512 56.708 56.287 -0.151 0.000 0.951 17 K CB 0.467 32.884 32.500 -0.138 0.000 2.864 17 K HN 0.483 nan 8.250 nan 0.000 1.032 18 D N 0.195 120.556 120.400 -0.065 0.000 2.192 18 D HA -0.266 4.374 4.640 -0.001 0.000 0.189 18 D C -0.040 176.232 176.300 -0.048 0.000 1.007 18 D CA 2.259 56.234 54.000 -0.041 0.000 0.859 18 D CB -0.534 40.247 40.800 -0.032 0.000 0.936 18 D HN 0.576 nan 8.370 nan 0.000 0.447 19 N N -1.495 117.163 118.700 -0.070 0.000 2.471 19 N HA 0.204 4.944 4.740 -0.001 0.000 0.264 19 N C -1.081 174.368 175.510 -0.102 0.000 1.493 19 N CA -0.546 52.460 53.050 -0.072 0.000 0.932 19 N CB -0.118 38.339 38.487 -0.050 0.000 1.405 19 N HN 0.059 nan 8.380 nan 0.000 0.505 20 N N -0.298 118.315 118.700 -0.145 0.000 3.116 20 N HA 0.316 5.055 4.740 -0.001 0.000 0.244 20 N C -1.603 173.717 175.510 -0.317 0.000 1.485 20 N CA -0.595 52.339 53.050 -0.194 0.000 0.884 20 N CB 1.402 39.793 38.487 -0.160 0.000 1.415 20 N HN -0.057 nan 8.380 nan 0.000 0.524 21 L N 2.417 123.390 121.223 -0.417 0.000 2.416 21 L HA 0.299 4.638 4.340 -0.001 0.000 0.272 21 L C -1.123 175.249 176.870 -0.829 0.000 1.161 21 L CA -0.896 53.477 54.840 -0.778 0.000 0.845 21 L CB 0.161 41.725 42.059 -0.825 0.000 1.119 21 L HN 0.508 nan 8.230 nan 0.000 0.464 22 P HA -0.024 nan 4.420 nan 0.000 0.225 22 P C -1.204 175.757 177.300 -0.564 0.000 1.156 22 P CA 0.526 63.184 63.100 -0.738 0.000 0.787 22 P CB 0.111 31.374 31.700 -0.728 0.000 0.802 23 W N -1.120 119.887 121.300 -0.488 0.000 2.799 23 W HA 0.628 5.288 4.660 -0.001 0.000 0.349 23 W C -0.243 176.194 176.519 -0.137 0.000 1.100 23 W CA -1.419 55.709 57.345 -0.361 0.000 1.174 23 W CB 0.842 29.913 29.460 -0.649 0.000 1.427 23 W HN -0.457 nan 8.180 nan 0.000 0.547 24 R N 2.677 123.325 120.500 0.247 0.000 2.287 24 R HA 0.452 4.791 4.340 -0.001 0.000 0.316 24 R C -1.320 175.085 176.300 0.175 0.000 1.050 24 R CA -0.437 55.755 56.100 0.153 0.000 0.983 24 R CB 0.071 30.441 30.300 0.116 0.000 1.140 24 R HN 0.818 nan 8.270 nan 0.000 0.528 25 L N 7.035 128.347 121.223 0.148 0.000 2.457 25 L HA 0.351 4.690 4.340 -0.001 0.000 0.252 25 L C -1.904 174.998 176.870 0.053 0.000 1.132 25 L CA -1.926 52.929 54.840 0.026 0.000 0.938 25 L CB 1.851 43.769 42.059 -0.235 0.000 1.246 25 L HN 0.390 nan 8.230 nan 0.000 0.476 26 P HA -0.172 nan 4.420 nan 0.000 0.215 26 P C 1.756 179.122 177.300 0.111 0.000 1.153 26 P CA 1.023 64.171 63.100 0.080 0.000 0.853 26 P CB 0.412 32.152 31.700 0.067 0.000 0.788 27 S N -0.903 114.880 115.700 0.139 0.000 2.399 27 S HA -0.204 4.266 4.470 -0.001 0.000 0.231 27 S C 2.024 176.792 174.600 0.280 0.000 1.022 27 S CA 1.146 59.466 58.200 0.200 0.000 0.983 27 S CB -0.753 62.592 63.200 0.243 0.000 0.803 27 S HN 0.067 nan 8.310 nan 0.000 0.480 28 E N 0.912 121.261 120.200 0.250 0.000 2.046 28 E HA -0.036 4.314 4.350 -0.001 0.000 0.190 28 E C 2.078 178.846 176.600 0.279 0.000 0.982 28 E CA 0.896 57.490 56.400 0.324 0.000 0.800 28 E CB -0.313 29.418 29.700 0.052 0.000 0.756 28 E HN 0.540 nan 8.360 nan 0.000 0.449 29 L N 0.818 122.150 121.223 0.181 0.000 2.261 29 L HA -0.194 4.145 4.340 -0.001 0.000 0.216 29 L C 2.654 179.602 176.870 0.131 0.000 1.114 29 L CA 1.043 55.975 54.840 0.153 0.000 0.777 29 L CB -0.389 41.734 42.059 0.108 0.000 0.910 29 L HN 0.191 nan 8.230 nan 0.000 0.440 30 Q N -0.078 119.804 119.800 0.137 0.000 2.096 30 Q HA -0.222 4.118 4.340 -0.001 0.000 0.197 30 Q C 2.171 178.220 176.000 0.081 0.000 0.964 30 Q CA 1.458 57.317 55.803 0.094 0.000 0.838 30 Q CB -0.335 28.460 28.738 0.096 0.000 0.906 30 Q HN 0.524 nan 8.270 nan 0.000 0.444 31 Y N -0.529 119.760 120.300 -0.018 0.000 2.242 31 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 31 Y C 1.692 177.519 175.900 -0.122 0.000 1.137 31 Y CA 1.365 59.388 58.100 -0.128 0.000 1.181 31 Y CB -0.177 38.079 38.460 -0.340 0.000 0.989 31 Y HN -0.019 nan 8.280 nan 0.000 0.527 32 V N 1.738 121.711 119.914 0.098 0.000 2.231 32 V HA -0.389 3.730 4.120 -0.001 0.000 0.248 32 V C 2.527 178.533 176.094 -0.146 0.000 1.054 32 V CA 2.555 64.859 62.300 0.005 0.000 1.015 32 V CB -0.909 31.027 31.823 0.190 0.000 0.638 32 V HN 0.478 nan 8.190 nan 0.000 0.444 33 K N 0.686 121.044 120.400 -0.070 0.000 2.009 33 K HA -0.300 4.020 4.320 -0.001 0.000 0.210 33 K C 2.279 178.767 176.600 -0.187 0.000 1.049 33 K CA 2.395 58.612 56.287 -0.115 0.000 0.929 33 K CB -0.349 32.119 32.500 -0.053 0.000 0.714 33 K HN 0.416 nan 8.250 nan 0.000 0.440 34 K N -0.403 119.887 120.400 -0.184 0.000 2.218 34 K HA -0.133 4.187 4.320 -0.001 0.000 0.205 34 K C 1.367 177.794 176.600 -0.289 0.000 1.046 34 K CA 1.963 58.130 56.287 -0.199 0.000 0.933 34 K CB 0.014 32.411 32.500 -0.171 0.000 0.728 34 K HN 0.206 nan 8.250 nan 0.000 0.454 35 T N -1.153 113.133 114.554 -0.446 0.000 3.033 35 T HA -0.053 4.296 4.350 -0.001 0.000 0.248 35 T C 1.517 175.846 174.700 -0.618 0.000 1.040 35 T CA 1.295 63.075 62.100 -0.534 0.000 1.133 35 T CB 0.161 68.558 68.868 -0.786 0.000 0.895 35 T HN 0.278 nan 8.240 nan 0.000 0.465 36 T N 1.557 115.687 114.554 -0.706 0.000 3.169 36 T HA 0.264 4.613 4.350 -0.001 0.000 0.250 36 T C 0.464 174.908 174.700 -0.427 0.000 1.111 36 T CA -0.277 61.221 62.100 -1.004 0.000 1.010 36 T CB -0.545 67.751 68.868 -0.953 0.000 0.984 36 T HN 0.013 nan 8.240 nan 0.000 0.537 37 M N 1.341 120.809 119.600 -0.219 0.000 2.219 37 M HA 0.449 4.928 4.480 -0.001 0.000 0.353 37 M C 1.283 177.597 176.300 0.024 0.000 1.304 37 M CA 0.384 55.628 55.300 -0.092 0.000 1.115 37 M CB -0.210 32.333 32.600 -0.094 0.000 1.664 37 M HN 0.285 nan 8.290 nan 0.000 0.459 38 G N 2.966 111.730 108.800 -0.060 0.000 2.143 38 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.249 38 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.249 38 G C 0.002 174.723 174.900 -0.297 0.000 0.981 38 G CA 0.193 45.198 45.100 -0.158 0.000 0.665 38 G HN 0.850 nan 8.290 nan 0.000 0.528 39 H N -0.426 118.617 119.070 -0.045 0.000 2.834 39 H HA 0.443 4.999 4.556 -0.000 0.000 0.369 39 H C -2.727 172.606 175.328 0.008 0.000 1.174 39 H CA -1.875 54.201 56.048 0.046 0.000 1.165 39 H CB 2.251 32.148 29.762 0.226 0.000 1.820 39 H HN 0.047 nan 8.280 nan 0.000 0.558 40 P HA 0.107 nan 4.420 nan 0.000 0.281 40 P C -0.688 176.658 177.300 0.078 0.000 1.252 40 P CA -0.550 62.601 63.100 0.085 0.000 0.778 40 P CB 0.607 32.359 31.700 0.087 0.000 0.895 41 L N 4.890 126.076 121.223 -0.061 0.000 2.265 41 L HA 0.278 4.618 4.340 -0.001 0.000 0.288 41 L C 0.127 176.951 176.870 -0.076 0.000 1.058 41 L CA 0.155 54.903 54.840 -0.154 0.000 0.809 41 L CB 0.140 41.945 42.059 -0.424 0.000 1.179 41 L HN 0.253 nan 8.230 nan 0.000 0.429 42 I N 5.795 126.340 120.570 -0.041 0.000 2.330 42 I HA 0.460 4.630 4.170 -0.001 0.000 0.286 42 I C -0.084 175.973 176.117 -0.100 0.000 1.025 42 I CA -0.288 60.943 61.300 -0.116 0.000 1.197 42 I CB 0.444 38.251 38.000 -0.322 0.000 1.358 42 I HN 0.697 nan 8.210 nan 0.000 0.467 43 M N 3.853 123.430 119.600 -0.039 0.000 2.365 43 M HA 0.710 5.190 4.480 -0.001 0.000 0.287 43 M C -0.200 176.107 176.300 0.011 0.000 1.154 43 M CA -0.520 54.778 55.300 -0.003 0.000 0.941 43 M CB 2.148 34.813 32.600 0.109 0.000 1.704 43 M HN 0.407 nan 8.290 nan 0.000 0.479 44 G N 2.521 111.315 108.800 -0.009 0.000 2.716 44 G HA2 0.175 4.135 3.960 -0.001 0.000 0.251 44 G HA3 0.175 4.135 3.960 -0.001 0.000 0.251 44 G C 0.657 175.543 174.900 -0.022 0.000 1.224 44 G CA -0.058 45.029 45.100 -0.023 0.000 0.891 44 G HN 1.102 nan 8.290 nan 0.000 0.561 45 R N -0.426 119.991 120.500 -0.138 0.000 2.103 45 R HA -0.077 4.263 4.340 -0.001 0.000 0.242 45 R C 2.421 178.703 176.300 -0.030 0.000 1.142 45 R CA 2.254 58.207 56.100 -0.245 0.000 0.960 45 R CB -0.789 29.145 30.300 -0.610 0.000 0.858 45 R HN 0.481 nan 8.270 nan 0.000 0.439 46 K N 1.924 122.300 120.400 -0.041 0.000 1.973 46 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 46 K C 1.852 178.466 176.600 0.024 0.000 1.045 46 K CA 1.450 57.733 56.287 -0.007 0.000 0.937 46 K CB -1.678 30.809 32.500 -0.022 0.000 0.721 46 K HN 0.570 nan 8.250 nan 0.000 0.438 47 N N -0.708 118.008 118.700 0.027 0.000 2.132 47 N HA -0.247 4.492 4.740 -0.001 0.000 0.191 47 N C 1.789 177.347 175.510 0.081 0.000 1.015 47 N CA 2.219 55.293 53.050 0.041 0.000 0.864 47 N CB -0.254 38.256 38.487 0.037 0.000 1.006 47 N HN 0.626 nan 8.380 nan 0.000 0.430 48 Y N 1.554 121.859 120.300 0.008 0.000 2.242 48 Y HA -0.156 4.394 4.550 -0.001 0.000 0.291 48 Y C 2.450 178.370 175.900 0.033 0.000 1.137 48 Y CA 1.860 59.979 58.100 0.031 0.000 1.181 48 Y CB -0.436 38.052 38.460 0.047 0.000 0.989 48 Y HN 0.102 nan 8.280 nan 0.000 0.527 49 E N 0.916 121.060 120.200 -0.094 0.000 2.047 49 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 49 E C 2.271 178.763 176.600 -0.180 0.000 0.987 49 E CA 1.513 57.808 56.400 -0.174 0.000 0.799 49 E CB -0.734 28.960 29.700 -0.009 0.000 0.752 49 E HN 0.498 nan 8.360 nan 0.000 0.449 50 A N 0.779 123.534 122.820 -0.109 0.000 1.863 50 A HA -0.284 4.036 4.320 -0.001 0.000 0.218 50 A C 2.300 179.808 177.584 -0.128 0.000 1.233 50 A CA 2.398 54.374 52.037 -0.101 0.000 0.655 50 A CB -1.260 17.695 19.000 -0.075 0.000 0.839 50 A HN 0.345 nan 8.150 nan 0.000 0.454 51 I N -1.079 119.416 120.570 -0.124 0.000 2.113 51 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 51 I C 2.371 178.366 176.117 -0.203 0.000 1.057 51 I CA 2.396 63.620 61.300 -0.126 0.000 1.314 51 I CB -0.681 37.267 38.000 -0.086 0.000 1.022 51 I HN 0.745 nan 8.210 nan 0.000 0.408 52 G N 0.054 108.630 108.800 -0.374 0.000 2.417 52 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.233 52 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.233 52 G C 0.639 175.321 174.900 -0.363 0.000 1.103 52 G CA 0.350 45.233 45.100 -0.361 0.000 0.647 52 G HN 0.615 nan 8.290 nan 0.000 0.512 53 R N 0.554 120.908 120.500 -0.243 0.000 2.589 53 R HA 0.641 4.981 4.340 -0.001 0.000 0.293 53 R C -3.201 173.093 176.300 -0.010 0.000 0.963 53 R CA -2.142 53.900 56.100 -0.098 0.000 0.905 53 R CB 1.671 31.940 30.300 -0.052 0.000 1.144 53 R HN 0.079 nan 8.270 nan 0.000 0.459 54 P HA 0.067 nan 4.420 nan 0.000 0.267 54 P C -0.501 176.824 177.300 0.042 0.000 1.328 54 P CA -0.181 63.013 63.100 0.155 0.000 0.990 54 P CB 0.282 32.062 31.700 0.133 0.000 1.168 55 L N 6.177 127.405 121.223 0.008 0.000 2.745 55 L HA -0.007 4.333 4.340 -0.001 0.000 0.273 55 L C -1.694 175.139 176.870 -0.060 0.000 1.156 55 L CA -1.045 53.767 54.840 -0.048 0.000 0.982 55 L CB -0.552 41.441 42.059 -0.110 0.000 1.295 55 L HN 0.207 nan 8.230 nan 0.000 0.483 56 P HA 0.155 nan 4.420 nan 0.000 0.274 56 P C 0.776 178.039 177.300 -0.061 0.000 1.256 56 P CA -0.015 63.059 63.100 -0.043 0.000 0.795 56 P CB 0.763 32.444 31.700 -0.031 0.000 1.038 57 G N -0.433 108.335 108.800 -0.054 0.000 2.148 57 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.254 57 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.254 57 G C -0.035 174.821 174.900 -0.072 0.000 0.981 57 G CA -0.045 45.018 45.100 -0.061 0.000 0.670 57 G HN 0.634 nan 8.290 nan 0.000 0.528 58 R N -1.229 119.228 120.500 -0.073 0.000 2.604 58 R HA 0.450 4.790 4.340 -0.001 0.000 0.270 58 R C -0.196 176.066 176.300 -0.064 0.000 1.052 58 R CA -1.087 54.966 56.100 -0.078 0.000 0.902 58 R CB 1.135 31.363 30.300 -0.120 0.000 1.233 58 R HN 0.166 nan 8.270 nan 0.000 0.455 59 R N 1.988 122.459 120.500 -0.049 0.000 2.435 59 R HA 0.066 4.405 4.340 -0.001 0.000 0.325 59 R C -0.400 175.869 176.300 -0.052 0.000 1.149 59 R CA 0.032 56.108 56.100 -0.041 0.000 0.995 59 R CB -0.159 30.127 30.300 -0.023 0.000 1.008 59 R HN 0.382 nan 8.270 nan 0.000 0.470 60 N N 4.717 123.381 118.700 -0.060 0.000 2.434 60 N HA 0.019 4.758 4.740 -0.001 0.000 0.273 60 N C -0.057 175.404 175.510 -0.081 0.000 1.210 60 N CA 0.485 53.494 53.050 -0.069 0.000 0.992 60 N CB 0.563 39.024 38.487 -0.043 0.000 1.355 60 N HN 0.353 nan 8.380 nan 0.000 0.495 61 I N 2.926 123.458 120.570 -0.065 0.000 2.440 61 I HA 0.364 4.533 4.170 -0.001 0.000 0.294 61 I C 0.402 176.488 176.117 -0.052 0.000 0.995 61 I CA -0.491 60.777 61.300 -0.053 0.000 1.306 61 I CB 1.021 39.006 38.000 -0.026 0.000 1.407 61 I HN 0.142 nan 8.210 nan 0.000 0.501 62 I N 5.659 126.205 120.570 -0.040 0.000 2.533 62 I HA 0.336 4.505 4.170 -0.001 0.000 0.290 62 I C -0.811 175.319 176.117 0.021 0.000 1.056 62 I CA -0.917 60.370 61.300 -0.022 0.000 1.057 62 I CB 2.182 40.161 38.000 -0.035 0.000 1.240 62 I HN 0.116 nan 8.210 nan 0.000 0.423 63 V N 3.726 123.652 119.914 0.020 0.000 2.328 63 V HA 0.523 4.642 4.120 -0.001 0.000 0.278 63 V C -0.040 176.056 176.094 0.003 0.000 1.021 63 V CA -0.286 62.046 62.300 0.053 0.000 0.838 63 V CB 1.080 32.963 31.823 0.100 0.000 0.999 63 V HN 0.832 nan 8.190 nan 0.000 0.447 64 T N 4.084 118.654 114.554 0.026 0.000 2.952 64 T HA 0.366 4.716 4.350 -0.001 0.000 0.305 64 T C 0.844 175.474 174.700 -0.117 0.000 1.064 64 T CA -0.526 61.519 62.100 -0.092 0.000 1.008 64 T CB 1.844 70.576 68.868 -0.227 0.000 1.078 64 T HN 0.666 nan 8.240 nan 0.000 0.459 65 R N 2.159 122.587 120.500 -0.121 0.000 2.082 65 R HA -0.057 4.282 4.340 -0.001 0.000 0.234 65 R C 0.731 176.885 176.300 -0.243 0.000 1.136 65 R CA 0.936 56.958 56.100 -0.130 0.000 0.935 65 R CB -0.383 29.868 30.300 -0.081 0.000 0.842 65 R HN 0.623 nan 8.270 nan 0.000 0.430 66 N N 2.591 121.172 118.700 -0.197 0.000 2.182 66 N HA -0.150 4.589 4.740 -0.001 0.000 0.283 66 N C 0.234 175.553 175.510 -0.318 0.000 1.380 66 N CA 0.541 53.489 53.050 -0.169 0.000 0.874 66 N CB 0.447 38.892 38.487 -0.070 0.000 1.190 66 N HN 0.322 nan 8.380 nan 0.000 0.494 67 E N 1.560 121.608 120.200 -0.253 0.000 2.526 67 E HA 0.007 4.357 4.350 -0.001 0.000 0.198 67 E C 0.897 177.491 176.600 -0.010 0.000 1.091 67 E CA 0.495 56.762 56.400 -0.222 0.000 0.880 67 E CB 0.018 29.691 29.700 -0.044 0.000 0.873 67 E HN 0.574 nan 8.360 nan 0.000 0.527 68 G N 0.306 109.122 108.800 0.025 0.000 3.596 68 G HA2 0.009 3.968 3.960 -0.001 0.000 0.274 68 G HA3 0.009 3.968 3.960 -0.001 0.000 0.274 68 G C -0.857 174.197 174.900 0.258 0.000 1.007 68 G CA -0.510 44.684 45.100 0.158 0.000 0.825 68 G HN 0.229 nan 8.290 nan 0.000 0.508 69 Y N 1.801 122.107 120.300 0.010 0.000 2.319 69 Y HA 0.599 5.148 4.550 -0.000 0.000 0.328 69 Y C -0.319 175.503 175.900 -0.130 0.000 1.133 69 Y CA -0.550 57.550 58.100 -0.001 0.000 1.265 69 Y CB 0.670 39.087 38.460 -0.071 0.000 1.218 69 Y HN 0.247 nan 8.280 nan 0.000 0.508 70 H N 2.359 120.991 119.070 -0.730 0.000 2.996 70 H HA 0.689 5.245 4.556 -0.001 0.000 0.368 70 H C -1.539 173.369 175.328 -0.700 0.000 1.185 70 H CA -0.815 54.912 56.048 -0.535 0.000 1.160 70 H CB 2.056 31.672 29.762 -0.243 0.000 1.820 70 H HN 0.550 nan 8.280 nan 0.000 0.547 71 V N 0.364 120.075 119.914 -0.337 0.000 2.950 71 V HA 0.568 4.687 4.120 -0.001 0.000 0.295 71 V C -0.897 175.125 176.094 -0.119 0.000 1.297 71 V CA -0.073 62.083 62.300 -0.240 0.000 0.962 71 V CB 1.332 32.975 31.823 -0.300 0.000 1.081 71 V HN 1.089 nan 8.190 nan 0.000 0.432 72 E N 3.201 123.375 120.200 -0.043 0.000 2.529 72 E HA 0.386 4.736 4.350 -0.001 0.000 0.259 72 E C 1.426 178.015 176.600 -0.017 0.000 0.966 72 E CA 0.498 56.888 56.400 -0.017 0.000 0.937 72 E CB -0.007 29.698 29.700 0.008 0.000 0.923 72 E HN 2.723 nan 8.360 nan 0.000 0.468 73 G N 0.640 109.426 108.800 -0.023 0.000 2.180 73 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.263 73 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.263 73 G C 0.442 175.315 174.900 -0.045 0.000 0.989 73 G CA 0.621 45.707 45.100 -0.023 0.000 0.692 73 G HN 1.249 nan 8.290 nan 0.000 0.526 74 C N 0.062 119.312 119.300 -0.083 0.000 2.561 74 C HA 0.703 5.163 4.460 -0.001 0.000 0.319 74 C C 0.243 175.167 174.990 -0.110 0.000 1.198 74 C CA -1.134 57.809 59.018 -0.126 0.000 1.665 74 C CB 1.720 29.304 27.740 -0.261 0.000 2.258 74 C HN 0.541 nan 8.230 nan 0.000 0.493 75 E N 0.892 121.036 120.200 -0.094 0.000 2.191 75 E HA 0.543 4.893 4.350 -0.001 0.000 0.278 75 E C -1.055 175.498 176.600 -0.079 0.000 0.972 75 E CA -0.470 55.882 56.400 -0.080 0.000 0.804 75 E CB 1.358 31.022 29.700 -0.060 0.000 1.110 75 E HN 0.441 nan 8.360 nan 0.000 0.394 76 V N 1.507 121.368 119.914 -0.088 0.000 2.472 76 V HA 0.660 4.780 4.120 -0.001 0.000 0.290 76 V C -0.026 175.996 176.094 -0.120 0.000 1.037 76 V CA -0.742 61.536 62.300 -0.036 0.000 0.908 76 V CB 1.238 33.083 31.823 0.037 0.000 0.985 76 V HN 0.786 nan 8.190 nan 0.000 0.454 77 A N 2.331 125.122 122.820 -0.049 0.000 2.374 77 A HA 0.790 5.109 4.320 -0.001 0.000 0.317 77 A C -0.136 177.498 177.584 0.084 0.000 1.094 77 A CA -0.520 51.442 52.037 -0.125 0.000 0.765 77 A CB 1.074 20.043 19.000 -0.052 0.000 1.268 77 A HN 0.910 nan 8.150 nan 0.000 0.438 78 H N 0.252 119.298 119.070 -0.039 0.000 2.986 78 H HA 0.359 4.914 4.556 -0.001 0.000 0.267 78 H C -0.176 175.119 175.328 -0.055 0.000 1.072 78 H CA 0.243 56.267 56.048 -0.040 0.000 1.202 78 H CB 0.614 30.358 29.762 -0.029 0.000 1.535 78 H HN 0.439 nan 8.280 nan 0.000 0.522 79 S N -0.597 115.104 115.700 0.003 0.000 2.595 79 S HA 0.270 4.740 4.470 -0.001 0.000 0.281 79 S C 1.164 175.644 174.600 -0.200 0.000 1.117 79 S CA -0.587 57.567 58.200 -0.077 0.000 0.873 79 S CB 3.075 66.234 63.200 -0.068 0.000 1.108 79 S HN -0.118 nan 8.310 nan 0.000 0.477 80 V N 2.119 121.835 119.914 -0.329 0.000 2.295 80 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 80 V C 2.686 178.324 176.094 -0.761 0.000 1.049 80 V CA 2.438 64.316 62.300 -0.702 0.000 1.024 80 V CB -0.602 30.790 31.823 -0.718 0.000 0.648 80 V HN 1.046 nan 8.190 nan 0.000 0.447 81 E N 0.104 120.079 120.200 -0.375 0.000 2.114 81 E HA -0.327 4.023 4.350 -0.001 0.000 0.199 81 E C 2.000 178.521 176.600 -0.133 0.000 1.008 81 E CA 2.211 58.507 56.400 -0.172 0.000 0.810 81 E CB -0.200 29.459 29.700 -0.068 0.000 0.739 81 E HN 0.758 nan 8.360 nan 0.000 0.456 82 E N 0.036 120.144 120.200 -0.154 0.000 2.072 82 E HA -0.116 4.234 4.350 -0.001 0.000 0.190 82 E C 2.334 178.889 176.600 -0.075 0.000 0.982 82 E CA 1.084 57.425 56.400 -0.099 0.000 0.803 82 E CB 0.077 29.705 29.700 -0.120 0.000 0.755 82 E HN 0.142 nan 8.360 nan 0.000 0.453 83 V N 1.191 121.031 119.914 -0.123 0.000 2.282 83 V HA -0.266 3.854 4.120 -0.001 0.000 0.249 83 V C 2.009 178.162 176.094 0.099 0.000 1.057 83 V CA 1.711 63.998 62.300 -0.021 0.000 1.032 83 V CB -0.514 31.342 31.823 0.054 0.000 0.645 83 V HN 0.211 nan 8.190 nan 0.000 0.447 84 F N 0.571 120.551 119.950 0.050 0.000 2.269 84 F HA -0.089 4.438 4.527 -0.001 0.000 0.301 84 F C 2.323 178.124 175.800 0.001 0.000 1.082 84 F CA 1.375 59.383 58.000 0.014 0.000 1.360 84 F CB -0.966 37.997 39.000 -0.062 0.000 1.041 84 F HN 0.322 nan 8.300 nan 0.000 0.512 85 E N 1.060 121.350 120.200 0.150 0.000 2.006 85 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 85 E C 2.128 178.765 176.600 0.060 0.000 0.993 85 E CA 1.419 57.864 56.400 0.076 0.000 0.808 85 E CB -0.733 28.982 29.700 0.026 0.000 0.764 85 E HN 0.355 nan 8.360 nan 0.000 0.449 86 L N 0.024 121.272 121.223 0.041 0.000 1.971 86 L HA -0.234 4.106 4.340 -0.001 0.000 0.215 86 L C 2.313 179.217 176.870 0.056 0.000 1.072 86 L CA 1.596 56.454 54.840 0.031 0.000 0.758 86 L CB -0.609 41.458 42.059 0.013 0.000 0.889 86 L HN 0.323 nan 8.230 nan 0.000 0.433 87 C N 0.052 119.411 119.300 0.098 0.000 2.449 87 C HA 0.005 4.464 4.460 -0.001 0.000 0.322 87 C C 2.417 177.476 174.990 0.115 0.000 1.309 87 C CA -0.476 58.611 59.018 0.116 0.000 1.657 87 C CB -1.605 26.234 27.740 0.165 0.000 1.718 87 C HN 0.427 nan 8.230 nan 0.000 0.596 88 K N 1.715 122.171 120.400 0.093 0.000 2.211 88 K HA -0.148 4.171 4.320 -0.001 0.000 0.204 88 K C 1.153 177.780 176.600 0.044 0.000 1.047 88 K CA 1.498 57.825 56.287 0.068 0.000 0.935 88 K CB -0.079 32.453 32.500 0.054 0.000 0.728 88 K HN 0.432 nan 8.250 nan 0.000 0.452 89 N N 0.878 119.603 118.700 0.041 0.000 2.254 89 N HA 0.011 4.751 4.740 -0.001 0.000 0.190 89 N C -0.444 175.087 175.510 0.035 0.000 1.107 89 N CA 0.176 53.243 53.050 0.030 0.000 0.869 89 N CB 0.375 38.873 38.487 0.019 0.000 0.983 89 N HN 0.196 nan 8.380 nan 0.000 0.487 90 E N 1.233 121.465 120.200 0.054 0.000 2.414 90 E HA -0.025 4.325 4.350 -0.001 0.000 0.263 90 E C 0.665 177.315 176.600 0.083 0.000 1.000 90 E CA 0.259 56.701 56.400 0.070 0.000 0.914 90 E CB 0.973 30.734 29.700 0.102 0.000 0.948 90 E HN 0.218 nan 8.360 nan 0.000 0.444 91 E N 1.734 121.992 120.200 0.096 0.000 2.051 91 E HA -0.047 4.303 4.350 -0.001 0.000 0.189 91 E C 0.476 177.172 176.600 0.159 0.000 0.979 91 E CA 0.957 57.426 56.400 0.115 0.000 0.803 91 E CB 0.246 30.015 29.700 0.115 0.000 0.761 91 E HN 0.505 nan 8.360 nan 0.000 0.451 92 E N 0.175 120.539 120.200 0.274 0.000 2.331 92 E HA 0.440 4.789 4.350 -0.001 0.000 0.275 92 E C -1.236 175.494 176.600 0.218 0.000 0.895 92 E CA -0.651 55.856 56.400 0.178 0.000 0.753 92 E CB 1.369 31.105 29.700 0.060 0.000 1.216 92 E HN 0.155 nan 8.360 nan 0.000 0.434 93 I N -0.307 120.276 120.570 0.021 0.000 2.892 93 I HA 0.610 4.779 4.170 -0.001 0.000 0.306 93 I C -1.377 174.675 176.117 -0.108 0.000 1.078 93 I CA -1.113 60.251 61.300 0.106 0.000 1.032 93 I CB 1.771 39.858 38.000 0.145 0.000 1.229 93 I HN 0.425 nan 8.210 nan 0.000 0.435 94 F N 5.027 125.013 119.950 0.060 0.000 2.532 94 F HA 0.443 4.970 4.527 -0.001 0.000 0.365 94 F C -0.061 175.812 175.800 0.122 0.000 1.112 94 F CA -0.861 57.213 58.000 0.124 0.000 1.082 94 F CB 1.298 40.361 39.000 0.105 0.000 1.319 94 F HN 0.216 nan 8.300 nan 0.000 0.457 95 I N 3.721 124.393 120.570 0.170 0.000 2.752 95 I HA -0.171 3.998 4.170 -0.001 0.000 0.286 95 I C 0.484 176.640 176.117 0.066 0.000 1.180 95 I CA 0.748 61.989 61.300 -0.099 0.000 1.404 95 I CB -0.599 37.235 38.000 -0.276 0.000 1.389 95 I HN 0.606 nan 8.210 nan 0.000 0.549 96 F N 3.978 123.784 119.950 -0.241 0.000 2.784 96 F HA 0.477 5.004 4.527 -0.000 0.000 0.323 96 F C 0.945 176.663 175.800 -0.136 0.000 1.085 96 F CA 0.072 58.029 58.000 -0.071 0.000 1.196 96 F CB 0.989 39.977 39.000 -0.020 0.000 1.053 96 F HN 0.528 nan 8.300 nan 0.000 0.578 97 G N -1.178 107.410 108.800 -0.353 0.000 2.519 97 G HA2 0.447 4.407 3.960 -0.001 0.000 0.292 97 G HA3 0.447 4.407 3.960 -0.001 0.000 0.292 97 G C -0.612 174.086 174.900 -0.337 0.000 1.507 97 G CA -0.046 44.897 45.100 -0.262 0.000 0.806 97 G HN 0.652 nan 8.290 nan 0.000 0.523 98 G N -0.969 107.762 108.800 -0.114 0.000 3.421 98 G HA2 0.349 4.309 3.960 -0.001 0.000 0.656 98 G HA3 0.349 4.309 3.960 -0.001 0.000 0.656 98 G C 0.974 175.898 174.900 0.039 0.000 1.007 98 G CA 0.703 45.780 45.100 -0.039 0.000 0.811 98 G HN 2.238 nan 8.290 nan 0.000 0.433 99 A N 1.906 124.856 122.820 0.217 0.000 2.178 99 A HA 0.016 4.335 4.320 -0.001 0.000 0.218 99 A C 2.243 179.922 177.584 0.158 0.000 1.157 99 A CA 2.159 54.370 52.037 0.290 0.000 0.689 99 A CB -0.095 19.027 19.000 0.204 0.000 0.787 99 A HN 0.769 nan 8.150 nan 0.000 0.465 100 Q N -0.689 119.166 119.800 0.091 0.000 2.354 100 Q HA 0.107 4.447 4.340 -0.001 0.000 0.203 100 Q C 1.632 177.674 176.000 0.069 0.000 0.933 100 Q CA 0.519 56.361 55.803 0.065 0.000 0.901 100 Q CB -0.132 28.630 28.738 0.040 0.000 1.007 100 Q HN 0.655 nan 8.270 nan 0.000 0.495 101 I N -0.672 119.921 120.570 0.037 0.000 2.731 101 I HA -0.092 4.077 4.170 -0.001 0.000 0.260 101 I C 1.817 178.011 176.117 0.130 0.000 1.138 101 I CA 0.601 61.953 61.300 0.086 0.000 1.461 101 I CB -1.052 36.928 38.000 -0.034 0.000 1.128 101 I HN 0.022 nan 8.210 nan 0.000 0.438 102 Y N 1.966 122.240 120.300 -0.043 0.000 2.207 102 Y HA -0.236 4.314 4.550 -0.000 0.000 0.287 102 Y C 2.308 178.251 175.900 0.072 0.000 1.156 102 Y CA 1.397 59.321 58.100 -0.295 0.000 1.182 102 Y CB -0.662 37.579 38.460 -0.364 0.000 0.979 102 Y HN 0.210 nan 8.280 nan 0.000 0.521 103 D N -0.818 119.721 120.400 0.232 0.000 2.277 103 D HA -0.049 4.590 4.640 -0.001 0.000 0.208 103 D C 2.129 178.534 176.300 0.175 0.000 0.962 103 D CA 0.669 54.779 54.000 0.184 0.000 0.865 103 D CB -0.098 40.763 40.800 0.103 0.000 0.939 103 D HN 0.295 nan 8.370 nan 0.000 0.510 104 L N -0.976 120.356 121.223 0.181 0.000 2.095 104 L HA -0.004 4.336 4.340 -0.001 0.000 0.204 104 L C 1.660 178.592 176.870 0.103 0.000 1.080 104 L CA 0.723 55.605 54.840 0.070 0.000 0.759 104 L CB -0.279 41.750 42.059 -0.050 0.000 0.914 104 L HN -0.041 nan 8.230 nan 0.000 0.439 105 F N -0.645 119.504 119.950 0.332 0.000 2.797 105 F HA -0.030 4.496 4.527 -0.001 0.000 0.302 105 F C 1.987 178.134 175.800 0.577 0.000 1.130 105 F CA -0.074 58.262 58.000 0.561 0.000 1.387 105 F CB -0.078 39.251 39.000 0.549 0.000 1.107 105 F HN -0.040 nan 8.300 nan 0.000 0.577 106 L N 2.102 123.688 121.223 0.605 0.000 2.051 106 L HA -0.160 4.179 4.340 -0.001 0.000 0.214 106 L C -0.715 176.233 176.870 0.131 0.000 1.076 106 L CA 2.338 57.429 54.840 0.418 0.000 0.758 106 L CB -1.782 40.444 42.059 0.277 0.000 0.890 106 L HN -0.058 nan 8.230 nan 0.000 0.433 107 P HA -0.118 nan 4.420 nan 0.000 0.223 107 P C 0.456 177.546 177.300 -0.349 0.000 1.151 107 P CA 1.513 64.368 63.100 -0.408 0.000 0.787 107 P CB -0.076 31.073 31.700 -0.918 0.000 0.788 108 Y N -2.660 117.801 120.300 0.268 0.000 2.481 108 Y HA 0.238 4.787 4.550 -0.000 0.000 0.247 108 Y C 1.090 177.144 175.900 0.256 0.000 1.151 108 Y CA -0.775 57.471 58.100 0.244 0.000 1.238 108 Y CB -0.522 38.141 38.460 0.338 0.000 1.179 108 Y HN -0.274 nan 8.280 nan 0.000 0.524 109 V N 2.196 122.310 119.914 0.332 0.000 2.740 109 V HA -0.007 4.113 4.120 -0.001 0.000 0.303 109 V C 0.373 176.675 176.094 0.346 0.000 1.054 109 V CA 0.927 63.322 62.300 0.159 0.000 1.106 109 V CB 1.045 32.537 31.823 -0.552 0.000 0.957 109 V HN 0.381 nan 8.190 nan 0.000 0.486 110 D N 4.017 124.600 120.400 0.306 0.000 2.473 110 D HA 0.226 4.865 4.640 -0.001 0.000 0.242 110 D C 0.208 176.799 176.300 0.486 0.000 1.106 110 D CA 0.154 54.402 54.000 0.413 0.000 0.854 110 D CB 0.995 41.918 40.800 0.203 0.000 1.192 110 D HN 0.519 nan 8.370 nan 0.000 0.503 111 K N 0.564 121.044 120.400 0.133 0.000 2.532 111 K HA 0.555 4.874 4.320 -0.001 0.000 0.265 111 K C -1.775 174.683 176.600 -0.237 0.000 0.948 111 K CA -0.542 55.736 56.287 -0.015 0.000 0.842 111 K CB 2.292 34.796 32.500 0.007 0.000 1.392 111 K HN -0.185 nan 8.250 nan 0.000 0.436 112 L N 3.748 124.799 121.223 -0.288 0.000 2.372 112 L HA 0.427 4.766 4.340 -0.001 0.000 0.274 112 L C -1.392 175.430 176.870 -0.080 0.000 0.988 112 L CA -0.795 53.958 54.840 -0.146 0.000 0.833 112 L CB 1.312 43.222 42.059 -0.247 0.000 1.236 112 L HN 0.614 nan 8.230 nan 0.000 0.410 113 Y N 4.432 124.872 120.300 0.234 0.000 2.804 113 Y HA 0.448 4.998 4.550 -0.001 0.000 0.330 113 Y C 0.143 176.181 175.900 0.232 0.000 1.092 113 Y CA -0.363 57.910 58.100 0.288 0.000 1.315 113 Y CB 0.450 39.118 38.460 0.348 0.000 1.188 113 Y HN 0.383 nan 8.280 nan 0.000 0.512 114 I N 2.805 123.565 120.570 0.317 0.000 2.328 114 I HA 0.237 4.407 4.170 -0.001 0.000 0.287 114 I C -0.150 176.124 176.117 0.261 0.000 1.012 114 I CA -0.348 61.054 61.300 0.170 0.000 1.195 114 I CB 1.313 39.377 38.000 0.107 0.000 1.350 114 I HN 0.374 nan 8.210 nan 0.000 0.464 115 T N 6.568 121.212 114.554 0.151 0.000 2.744 115 T HA 0.319 4.669 4.350 -0.001 0.000 0.291 115 T C -0.160 174.513 174.700 -0.045 0.000 0.957 115 T CA -0.632 61.541 62.100 0.121 0.000 1.002 115 T CB 0.620 69.540 68.868 0.087 0.000 0.919 115 T HN 0.404 nan 8.240 nan 0.000 0.468 116 K N 3.401 123.807 120.400 0.011 0.000 2.316 116 K HA 0.429 4.749 4.320 -0.001 0.000 0.267 116 K C -0.673 175.795 176.600 -0.220 0.000 1.025 116 K CA -0.730 55.492 56.287 -0.107 0.000 0.896 116 K CB 1.063 33.544 32.500 -0.032 0.000 1.124 116 K HN 0.386 nan 8.250 nan 0.000 0.451 117 I N 3.672 124.044 120.570 -0.329 0.000 2.471 117 I HA -0.029 4.141 4.170 -0.001 0.000 0.286 117 I C 0.671 176.787 176.117 -0.002 0.000 1.079 117 I CA -0.169 60.965 61.300 -0.276 0.000 1.398 117 I CB 0.264 37.946 38.000 -0.530 0.000 1.403 117 I HN 0.491 nan 8.210 nan 0.000 0.530 118 H N 6.538 125.698 119.070 0.150 0.000 3.319 118 H HA 0.217 4.773 4.556 -0.001 0.000 0.213 118 H C -0.187 175.266 175.328 0.207 0.000 1.782 118 H CA 0.338 56.479 56.048 0.156 0.000 1.339 118 H CB -0.879 28.982 29.762 0.164 0.000 1.651 118 H HN 0.502 nan 8.280 nan 0.000 0.622 119 H N -0.513 118.648 119.070 0.153 0.000 3.014 119 H HA 0.534 5.090 4.556 -0.001 0.000 0.337 119 H C -1.275 174.045 175.328 -0.013 0.000 1.320 119 H CA -0.754 55.283 56.048 -0.018 0.000 1.128 119 H CB 2.162 31.764 29.762 -0.267 0.000 1.862 119 H HN 0.245 nan 8.280 nan 0.000 0.536 120 A N 3.387 125.747 122.820 -0.767 0.000 2.399 120 A HA 0.473 4.793 4.320 -0.001 0.000 0.327 120 A C -1.397 175.942 177.584 -0.410 0.000 1.367 120 A CA -0.479 51.343 52.037 -0.358 0.000 0.842 120 A CB -0.638 18.218 19.000 -0.240 0.000 1.142 120 A HN 0.305 nan 8.150 nan 0.000 0.495 121 F N 0.339 120.257 119.950 -0.054 0.000 2.379 121 F HA 0.486 5.013 4.527 -0.000 0.000 0.332 121 F C 0.856 176.672 175.800 0.026 0.000 1.096 121 F CA -0.917 57.106 58.000 0.039 0.000 1.105 121 F CB 0.944 40.025 39.000 0.134 0.000 1.189 121 F HN 0.588 nan 8.300 nan 0.000 0.515 122 E N 1.041 121.363 120.200 0.204 0.000 2.328 122 E HA 0.462 4.812 4.350 -0.001 0.000 0.265 122 E C -0.089 176.566 176.600 0.092 0.000 1.057 122 E CA 0.117 56.600 56.400 0.138 0.000 0.916 122 E CB 0.229 29.990 29.700 0.102 0.000 0.993 122 E HN 0.750 nan 8.360 nan 0.000 0.446 123 G N 3.021 111.852 108.800 0.052 0.000 2.680 123 G HA2 0.410 4.369 3.960 -0.001 0.000 0.290 123 G HA3 0.410 4.369 3.960 -0.001 0.000 0.290 123 G C -0.530 174.376 174.900 0.010 0.000 1.355 123 G CA -0.235 44.799 45.100 -0.110 0.000 0.903 123 G HN 0.588 nan 8.290 nan 0.000 0.474 124 D N -2.371 118.013 120.400 -0.026 0.000 2.415 124 D HA 0.101 4.741 4.640 -0.001 0.000 0.269 124 D C 1.181 177.616 176.300 0.224 0.000 1.099 124 D CA 0.744 54.856 54.000 0.186 0.000 0.865 124 D CB 0.152 41.013 40.800 0.101 0.000 1.359 124 D HN 0.581 nan 8.370 nan 0.000 0.506 125 T N -1.470 113.093 114.554 0.014 0.000 2.845 125 T HA 0.607 4.957 4.350 -0.001 0.000 0.288 125 T C -0.548 174.113 174.700 -0.065 0.000 0.980 125 T CA -0.622 61.522 62.100 0.074 0.000 1.071 125 T CB 0.843 69.726 68.868 0.025 0.000 0.941 125 T HN -0.045 nan 8.240 nan 0.000 0.487 126 F N 1.178 121.183 119.950 0.092 0.000 2.611 126 F HA 0.617 5.144 4.527 -0.001 0.000 0.324 126 F C -0.431 175.466 175.800 0.161 0.000 1.061 126 F CA -1.854 56.218 58.000 0.121 0.000 0.954 126 F CB 1.752 40.803 39.000 0.084 0.000 1.301 126 F HN 0.657 nan 8.300 nan 0.000 0.482 127 F N 4.311 124.365 119.950 0.173 0.000 2.404 127 F HA 0.522 5.048 4.527 -0.001 0.000 0.358 127 F C -2.313 173.516 175.800 0.048 0.000 1.120 127 F CA -3.197 54.820 58.000 0.028 0.000 1.144 127 F CB 0.587 39.549 39.000 -0.065 0.000 1.133 127 F HN 0.135 nan 8.300 nan 0.000 0.495 128 P HA -0.018 nan 4.420 nan 0.000 0.261 128 P C -0.496 176.537 177.300 -0.446 0.000 1.183 128 P CA 0.317 63.194 63.100 -0.371 0.000 0.761 128 P CB 0.395 31.903 31.700 -0.319 0.000 0.785 129 E N 2.098 122.192 120.200 -0.177 0.000 2.447 129 E HA 0.162 4.512 4.350 -0.001 0.000 0.259 129 E C 0.425 176.956 176.600 -0.114 0.000 1.196 129 E CA 0.432 56.771 56.400 -0.101 0.000 0.995 129 E CB 0.264 29.941 29.700 -0.038 0.000 0.974 129 E HN 0.405 nan 8.360 nan 0.000 0.465 130 M N -0.143 119.424 119.600 -0.055 0.000 3.502 130 M HA 0.323 4.802 4.480 -0.001 0.000 0.310 130 M C -1.368 174.945 176.300 0.020 0.000 1.458 130 M CA -0.762 54.524 55.300 -0.022 0.000 0.782 130 M CB 1.471 34.037 32.600 -0.058 0.000 1.942 130 M HN 0.212 nan 8.290 nan 0.000 0.438 131 D N 1.681 122.135 120.400 0.090 0.000 2.358 131 D HA 0.341 4.980 4.640 -0.001 0.000 0.253 131 D C -0.286 176.122 176.300 0.181 0.000 1.288 131 D CA -0.169 53.886 54.000 0.092 0.000 0.950 131 D CB 1.171 42.010 40.800 0.064 0.000 1.197 131 D HN 0.439 nan 8.370 nan 0.000 0.550 132 M N 0.925 120.592 119.600 0.112 0.000 2.696 132 M HA 0.047 4.527 4.480 -0.001 0.000 0.220 132 M C 1.183 177.541 176.300 0.096 0.000 1.133 132 M CA 0.169 55.555 55.300 0.143 0.000 1.016 132 M CB -1.791 30.795 32.600 -0.023 0.000 1.740 132 M HN 0.151 nan 8.290 nan 0.000 0.502 136 K N 2.758 123.364 120.400 0.343 0.000 2.164 136 K HA 0.449 4.769 4.320 -0.001 0.000 0.258 136 K C -0.250 176.558 176.600 0.347 0.000 0.951 136 K CA -0.636 55.824 56.287 0.288 0.000 0.844 136 K CB 2.003 34.593 32.500 0.149 0.000 1.099 136 K HN 0.550 nan 8.250 nan 0.000 0.435 137 E N 2.895 123.275 120.200 0.300 0.000 2.366 137 E HA -0.002 4.347 4.350 -0.001 0.000 0.266 137 E C -0.062 176.537 176.600 -0.000 0.000 1.015 137 E CA -0.131 56.267 56.400 -0.003 0.000 0.906 137 E CB 1.122 30.798 29.700 -0.040 0.000 0.979 137 E HN 0.453 nan 8.360 nan 0.000 0.443 138 V N 5.971 125.867 119.914 -0.029 0.000 3.570 138 V HA 0.345 4.465 4.120 -0.001 0.000 0.257 138 V C -0.734 175.442 176.094 0.137 0.000 1.272 138 V CA 0.229 62.564 62.300 0.059 0.000 1.079 138 V CB 0.136 32.005 31.823 0.077 0.000 0.829 138 V HN 0.653 nan 8.190 nan 0.000 0.454 139 F N -0.513 119.382 119.950 -0.092 0.000 2.635 139 F HA 0.662 5.188 4.527 -0.000 0.000 0.314 139 F C -1.546 174.204 175.800 -0.084 0.000 1.119 139 F CA -0.680 57.289 58.000 -0.051 0.000 1.000 139 F CB 1.848 40.849 39.000 0.002 0.000 1.278 139 F HN -0.218 nan 8.300 nan 0.000 0.446 140 V N 5.096 124.396 119.914 -1.023 0.000 2.841 140 V HA 0.689 4.809 4.120 -0.001 0.000 0.310 140 V C -1.673 173.851 176.094 -0.951 0.000 1.090 140 V CA -0.168 61.659 62.300 -0.788 0.000 0.930 140 V CB 2.066 33.625 31.823 -0.439 0.000 1.014 140 V HN 0.919 nan 8.190 nan 0.000 0.425 141 E N 3.984 123.916 120.200 -0.446 0.000 2.304 141 E HA 0.341 4.690 4.350 -0.001 0.000 0.277 141 E C -1.387 175.069 176.600 -0.241 0.000 0.898 141 E CA -0.785 55.490 56.400 -0.208 0.000 0.764 141 E CB 1.916 31.685 29.700 0.115 0.000 1.216 141 E HN 0.698 nan 8.360 nan 0.000 0.419 142 K N 2.892 123.057 120.400 -0.392 0.000 2.363 142 K HA 0.245 4.565 4.320 -0.001 0.000 0.289 142 K C 0.255 176.356 176.600 -0.831 0.000 1.063 142 K CA 0.072 55.775 56.287 -0.974 0.000 0.967 142 K CB 0.404 32.367 32.500 -0.895 0.000 0.987 142 K HN 0.636 nan 8.250 nan 0.000 0.473 143 G N 3.020 111.035 108.800 -1.309 0.000 2.732 143 G HA2 0.005 3.964 3.960 -0.001 0.000 0.244 143 G HA3 0.005 3.964 3.960 -0.001 0.000 0.244 143 G C -0.612 173.717 174.900 -0.951 0.000 1.226 143 G CA -0.633 43.674 45.100 -1.321 0.000 0.860 143 G HN 0.602 nan 8.290 nan 0.000 0.583 144 L N 0.529 121.526 121.223 -0.378 0.000 2.315 144 L HA 0.372 4.711 4.340 -0.001 0.000 0.283 144 L C 0.574 177.419 176.870 -0.043 0.000 1.089 144 L CA 0.136 54.892 54.840 -0.140 0.000 0.833 144 L CB 0.640 42.725 42.059 0.043 0.000 1.170 144 L HN 0.346 nan 8.230 nan 0.000 0.442 145 T N 5.144 119.637 114.554 -0.103 0.000 2.733 145 T HA 0.402 4.752 4.350 -0.001 0.000 0.294 145 T C -0.451 174.253 174.700 0.007 0.000 0.956 145 T CA -0.409 61.698 62.100 0.012 0.000 0.987 145 T CB 0.497 69.341 68.868 -0.040 0.000 0.920 145 T HN 0.581 nan 8.240 nan 0.000 0.470 146 D N 2.017 122.438 120.400 0.036 0.000 2.720 146 D HA 0.324 4.964 4.640 -0.001 0.000 0.232 146 D C 0.893 177.188 176.300 -0.007 0.000 1.173 146 D CA -0.549 53.460 54.000 0.015 0.000 1.082 146 D CB 0.788 41.608 40.800 0.033 0.000 1.235 146 D HN 0.354 nan 8.370 nan 0.000 0.636 147 E N -0.259 119.937 120.200 -0.008 0.000 2.452 147 E HA 0.079 4.429 4.350 -0.001 0.000 0.197 147 E C 1.444 178.037 176.600 -0.012 0.000 1.022 147 E CA 0.531 56.917 56.400 -0.022 0.000 0.890 147 E CB 0.090 29.780 29.700 -0.017 0.000 0.918 147 E HN 0.324 nan 8.360 nan 0.000 0.496 148 K N 1.114 121.521 120.400 0.011 0.000 2.243 148 K HA 0.122 4.442 4.320 -0.001 0.000 0.201 148 K C 0.697 177.324 176.600 0.044 0.000 1.051 148 K CA 0.756 57.060 56.287 0.028 0.000 0.970 148 K CB -0.387 32.137 32.500 0.040 0.000 0.755 148 K HN 0.109 nan 8.250 nan 0.000 0.465 149 N N 0.982 119.713 118.700 0.051 0.000 2.918 149 N HA 0.151 4.891 4.740 -0.001 0.000 0.270 149 N C -2.595 172.932 175.510 0.028 0.000 1.536 149 N CA -1.364 51.739 53.050 0.089 0.000 0.877 149 N CB 1.798 40.401 38.487 0.194 0.000 1.190 149 N HN 0.028 nan 8.380 nan 0.000 0.492 150 P HA -0.081 nan 4.420 nan 0.000 0.234 150 P C -0.701 176.297 177.300 -0.505 0.000 1.162 150 P CA 1.163 64.040 63.100 -0.372 0.000 0.759 150 P CB -0.118 31.232 31.700 -0.585 0.000 0.813 151 Y N -1.780 118.563 120.300 0.071 0.000 2.393 151 Y HA 0.384 4.934 4.550 -0.001 0.000 0.341 151 Y C 1.060 177.077 175.900 0.194 0.000 0.988 151 Y CA -1.214 56.937 58.100 0.086 0.000 1.078 151 Y CB 0.906 39.432 38.460 0.109 0.000 1.203 151 Y HN -0.389 nan 8.280 nan 0.000 0.453 152 T N 3.765 118.491 114.554 0.286 0.000 2.919 152 T HA 0.486 4.835 4.350 -0.001 0.000 0.302 152 T C -0.978 173.821 174.700 0.165 0.000 1.031 152 T CA 0.100 62.298 62.100 0.164 0.000 1.127 152 T CB -0.095 68.862 68.868 0.148 0.000 0.952 152 T HN 0.644 nan 8.240 nan 0.000 0.540 153 Y N 1.098 121.212 120.300 -0.311 0.000 2.713 153 Y HA 0.668 5.217 4.550 -0.001 0.000 0.335 153 Y C -2.161 173.347 175.900 -0.654 0.000 1.222 153 Y CA -1.722 56.094 58.100 -0.474 0.000 1.061 153 Y CB 0.865 39.059 38.460 -0.442 0.000 1.314 153 Y HN 0.588 nan 8.280 nan 0.000 0.453 154 Y N -0.297 119.677 120.300 -0.543 0.000 2.588 154 Y HA 0.597 5.147 4.550 -0.001 0.000 0.343 154 Y C -1.420 174.076 175.900 -0.674 0.000 1.065 154 Y CA -1.586 56.113 58.100 -0.669 0.000 1.038 154 Y CB 2.111 40.281 38.460 -0.483 0.000 1.297 154 Y HN 0.612 nan 8.280 nan 0.000 0.467 155 Y N 1.417 121.571 120.300 -0.245 0.000 2.360 155 Y HA 0.510 5.060 4.550 -0.001 0.000 0.337 155 Y C -0.218 175.490 175.900 -0.319 0.000 1.039 155 Y CA -0.750 57.227 58.100 -0.204 0.000 1.109 155 Y CB 1.115 39.378 38.460 -0.329 0.000 1.201 155 Y HN 0.403 nan 8.280 nan 0.000 0.458 156 H N 2.496 121.667 119.070 0.168 0.000 2.609 156 H HA 0.499 5.054 4.556 -0.001 0.000 0.344 156 H C -1.264 174.010 175.328 -0.088 0.000 1.040 156 H CA -0.823 55.203 56.048 -0.037 0.000 1.216 156 H CB 2.098 31.879 29.762 0.032 0.000 1.529 156 H HN 0.393 nan 8.280 nan 0.000 0.519 157 V N 4.695 124.507 119.914 -0.171 0.000 2.448 157 V HA 0.293 4.413 4.120 -0.001 0.000 0.295 157 V C -0.859 174.992 176.094 -0.405 0.000 1.025 157 V CA -0.780 61.402 62.300 -0.197 0.000 0.859 157 V CB 0.740 32.546 31.823 -0.028 0.000 0.988 157 V HN 0.601 nan 8.190 nan 0.000 0.431 158 Y N 1.852 122.134 120.300 -0.029 0.000 2.446 158 Y HA 0.668 5.218 4.550 -0.001 0.000 0.345 158 Y C 0.339 176.314 175.900 0.125 0.000 0.984 158 Y CA -0.837 57.307 58.100 0.074 0.000 1.058 158 Y CB 1.965 40.485 38.460 0.101 0.000 1.220 158 Y HN 0.566 nan 8.280 nan 0.000 0.455 159 E N 0.789 121.217 120.200 0.380 0.000 2.339 159 E HA 0.340 4.690 4.350 -0.001 0.000 0.262 159 E C -1.312 175.534 176.600 0.411 0.000 0.934 159 E CA -1.492 55.144 56.400 0.394 0.000 0.802 159 E CB 2.122 31.933 29.700 0.185 0.000 1.275 159 E HN 0.386 nan 8.360 nan 0.000 0.427 160 K N 1.507 121.971 120.400 0.106 0.000 2.338 160 K HA 0.153 4.473 4.320 -0.001 0.000 0.290 160 K C -0.111 176.352 176.600 -0.229 0.000 1.069 160 K CA 0.097 56.106 56.287 -0.464 0.000 0.941 160 K CB 0.406 32.482 32.500 -0.708 0.000 1.023 160 K HN 0.488 nan 8.250 nan 0.000 0.477 161 Q N 2.374 122.052 119.800 -0.204 0.000 2.199 161 Q HA 0.583 4.923 4.340 -0.001 0.000 0.205 161 Q C 0.283 176.199 176.000 -0.139 0.000 1.001 161 Q CA 0.341 56.081 55.803 -0.104 0.000 1.019 161 Q CB -0.064 28.657 28.738 -0.028 0.000 1.132 161 Q HN 0.961 nan 8.270 nan 0.000 0.530 162 Q N -3.349 116.400 119.800 -0.085 0.000 0.380 162 Q HA 0.346 4.685 4.340 -0.001 0.000 0.326 162 Q C 0.249 176.189 176.000 -0.101 0.000 1.091 162 Q CA 2.351 58.105 55.803 -0.081 0.000 0.214 162 Q CB -2.425 26.263 28.738 -0.084 0.000 5.642 162 Q HN 2.632 nan 8.270 nan 0.000 0.305 163 L N -0.626 120.547 121.223 -0.084 0.000 2.400 163 L HA 0.922 5.262 4.340 -0.001 0.000 0.264 163 L C 1.268 178.111 176.870 -0.044 0.000 1.061 163 L CA -0.270 54.533 54.840 -0.062 0.000 0.799 163 L CB 0.887 42.911 42.059 -0.059 0.000 1.240 163 L HN 2.135 nan 8.230 nan 0.000 0.461 164 V N -1.035 118.859 119.914 -0.034 0.000 2.509 164 V HA 0.644 4.764 4.120 -0.001 0.000 0.284 164 V C -2.055 174.025 176.094 -0.023 0.000 1.047 164 V CA -1.886 60.398 62.300 -0.025 0.000 0.952 164 V CB 0.348 32.160 31.823 -0.019 0.000 0.988 164 V HN 0.903 nan 8.190 nan 0.000 0.469 165 P HA 0.505 nan 4.420 nan 0.000 0.276 165 P C 0.285 177.576 177.300 -0.015 0.000 1.253 165 P CA 0.099 63.188 63.100 -0.018 0.000 0.766 165 P CB 0.406 32.096 31.700 -0.016 0.000 0.845 166 R N 0.000 120.491 120.500 -0.015 0.000 2.786 166 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 166 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 166 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535