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 3l9y_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPAKAVCVLR GDVSGTVFFD QQDEKSPVVV SGEVQGLTKG KHGFHVHEFG DATA SEQUENCE DNTNGcTSAG AHFNPEKQDH GGPSSAVRHV GDLGNIEAIE DAGVTKVSIQ DATA SEQUENCE DSQISLHGPN SIIGRTLVVH ADPDDLGLGG NELSKTTGNA GGRIAcGVIG DATA SEQUENCE LAKI 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 P HA 0.478 nan 4.420 nan 0.000 0.271 2 P C -1.342 176.028 177.300 0.117 0.000 1.216 2 P CA -0.176 62.975 63.100 0.086 0.000 0.776 2 P CB 0.476 32.210 31.700 0.057 0.000 0.881 3 A N 2.651 125.559 122.820 0.147 0.000 2.380 3 A HA 0.731 5.052 4.320 0.001 0.000 0.315 3 A C -0.545 177.094 177.584 0.092 0.000 1.101 3 A CA -0.670 51.440 52.037 0.123 0.000 0.771 3 A CB 1.578 20.649 19.000 0.118 0.000 1.287 3 A HN 0.558 nan 8.150 nan 0.000 0.436 4 K N 0.220 120.668 120.400 0.080 0.000 2.502 4 K HA 0.746 5.066 4.320 0.001 0.000 0.257 4 K C -1.033 175.642 176.600 0.124 0.000 0.938 4 K CA -0.349 56.012 56.287 0.124 0.000 0.819 4 K CB 2.251 34.824 32.500 0.121 0.000 1.333 4 K HN 1.195 nan 8.250 nan 0.000 0.434 5 A N 1.787 124.734 122.820 0.212 0.000 2.569 5 A HA 0.829 5.150 4.320 0.001 0.000 0.290 5 A C -1.721 176.063 177.584 0.334 0.000 1.136 5 A CA -0.681 51.460 52.037 0.174 0.000 0.710 5 A CB 2.026 21.023 19.000 -0.005 0.000 1.303 5 A HN 0.457 nan 8.150 nan 0.000 0.413 6 V N -0.949 119.083 119.914 0.197 0.000 3.087 6 V HA 0.687 4.808 4.120 0.001 0.000 0.306 6 V C -1.501 174.616 176.094 0.038 0.000 1.187 6 V CA -0.242 62.095 62.300 0.063 0.000 0.999 6 V CB 1.789 33.553 31.823 -0.098 0.000 1.049 6 V HN 1.819 nan 8.190 nan 0.000 0.431 7 C N 5.389 124.676 119.300 -0.021 0.000 2.551 7 C HA 0.795 5.256 4.460 0.001 0.000 0.332 7 C C -0.973 173.970 174.990 -0.078 0.000 1.139 7 C CA -0.296 58.727 59.018 0.008 0.000 1.328 7 C CB 0.783 28.612 27.740 0.148 0.000 1.903 7 C HN 0.836 nan 8.230 nan 0.000 0.459 8 V N 7.465 127.339 119.914 -0.065 0.000 2.350 8 V HA 0.380 4.501 4.120 0.001 0.000 0.276 8 V C -0.102 175.969 176.094 -0.038 0.000 1.028 8 V CA -0.471 61.789 62.300 -0.067 0.000 0.860 8 V CB 1.267 33.056 31.823 -0.057 0.000 0.990 8 V HN 0.705 nan 8.190 nan 0.000 0.453 9 L N 6.298 127.502 121.223 -0.031 0.000 2.319 9 L HA 0.543 4.884 4.340 0.001 0.000 0.280 9 L C 0.341 177.195 176.870 -0.026 0.000 1.099 9 L CA 0.294 55.123 54.840 -0.018 0.000 0.828 9 L CB 0.800 42.859 42.059 0.001 0.000 1.150 9 L HN 0.641 nan 8.230 nan 0.000 0.442 10 R N 1.281 121.764 120.500 -0.028 0.000 2.750 10 R HA 0.805 5.146 4.340 0.001 0.000 0.281 10 R C 0.046 176.327 176.300 -0.031 0.000 0.972 10 R CA -0.353 55.730 56.100 -0.028 0.000 0.912 10 R CB 2.470 32.755 30.300 -0.026 0.000 1.187 10 R HN 0.869 nan 8.270 nan 0.000 0.464 11 G N 0.912 109.695 108.800 -0.028 0.000 2.292 11 G HA2 -0.163 3.797 3.960 0.001 0.000 0.194 11 G HA3 -0.163 3.797 3.960 0.001 0.000 0.194 11 G C -0.528 174.356 174.900 -0.026 0.000 1.329 11 G CA -0.438 44.645 45.100 -0.028 0.000 1.100 11 G HN 0.491 nan 8.290 nan 0.000 0.470 12 D N 0.031 120.416 120.400 -0.025 0.000 2.218 12 D HA 0.105 4.746 4.640 0.001 0.000 0.204 12 D C 1.525 177.806 176.300 -0.032 0.000 0.976 12 D CA 2.092 56.079 54.000 -0.022 0.000 0.853 12 D CB 0.047 40.839 40.800 -0.015 0.000 0.939 12 D HN 0.953 nan 8.370 nan 0.000 0.481 13 V N -2.968 116.921 119.914 -0.043 0.000 3.141 13 V HA 0.820 4.941 4.120 0.001 0.000 0.312 13 V C -0.365 175.702 176.094 -0.045 0.000 1.157 13 V CA -0.873 61.395 62.300 -0.053 0.000 1.041 13 V CB 2.200 33.972 31.823 -0.086 0.000 1.071 13 V HN 0.040 nan 8.190 nan 0.000 0.441 14 S N -0.435 115.238 115.700 -0.045 0.000 2.697 14 S HA 1.067 5.538 4.470 0.001 0.000 0.289 14 S C -0.143 174.432 174.600 -0.041 0.000 1.149 14 S CA -0.220 57.958 58.200 -0.037 0.000 0.850 14 S CB 1.549 64.730 63.200 -0.030 0.000 1.151 14 S HN 2.662 nan 8.310 nan 0.000 0.491 15 G N -0.428 108.350 108.800 -0.037 0.000 2.316 15 G HA2 0.480 4.440 3.960 0.001 0.000 0.296 15 G HA3 0.480 4.440 3.960 0.001 0.000 0.296 15 G C -1.634 173.231 174.900 -0.059 0.000 1.399 15 G CA -0.573 44.501 45.100 -0.043 0.000 0.833 15 G HN 0.869 nan 8.290 nan 0.000 0.565 16 T N 0.080 114.585 114.554 -0.081 0.000 2.841 16 T HA 0.625 4.976 4.350 0.001 0.000 0.285 16 T C -0.674 173.884 174.700 -0.237 0.000 0.991 16 T CA -0.416 61.577 62.100 -0.180 0.000 0.966 16 T CB 1.758 70.516 68.868 -0.184 0.000 0.962 16 T HN 0.733 nan 8.240 nan 0.000 0.438 17 V N 4.251 123.970 119.914 -0.325 0.000 2.487 17 V HA 0.571 4.692 4.120 0.001 0.000 0.298 17 V C -0.896 174.875 176.094 -0.538 0.000 1.028 17 V CA -0.879 61.228 62.300 -0.322 0.000 0.860 17 V CB 1.137 32.856 31.823 -0.173 0.000 0.991 17 V HN 0.796 nan 8.190 nan 0.000 0.427 18 F N 4.040 123.839 119.950 -0.252 0.000 2.432 18 F HA 0.732 5.259 4.527 0.001 0.000 0.329 18 F C -0.304 175.252 175.800 -0.407 0.000 1.076 18 F CA -0.527 57.370 58.000 -0.172 0.000 1.018 18 F CB 1.586 40.550 39.000 -0.058 0.000 1.201 18 F HN 0.298 nan 8.300 nan 0.000 0.489 19 F N 1.009 121.090 119.950 0.218 0.000 2.518 19 F HA 0.384 4.912 4.527 0.002 0.000 0.323 19 F C -0.545 175.322 175.800 0.111 0.000 1.129 19 F CA -0.978 57.097 58.000 0.125 0.000 0.920 19 F CB 1.475 40.511 39.000 0.060 0.000 1.160 19 F HN 0.324 nan 8.300 nan 0.000 0.440 20 D N 2.736 123.278 120.400 0.237 0.000 2.646 20 D HA 0.258 4.899 4.640 0.001 0.000 0.245 20 D C -1.291 175.092 176.300 0.138 0.000 1.099 20 D CA -0.436 53.658 54.000 0.156 0.000 0.849 20 D CB 2.842 43.700 40.800 0.097 0.000 1.448 20 D HN 0.539 nan 8.370 nan 0.000 0.489 21 Q N 1.781 121.656 119.800 0.126 0.000 2.274 21 Q HA 0.092 4.433 4.340 0.001 0.000 0.268 21 Q C 0.041 176.112 176.000 0.119 0.000 1.015 21 Q CA -0.471 55.408 55.803 0.126 0.000 0.775 21 Q CB 2.261 31.089 28.738 0.149 0.000 1.256 21 Q HN 0.232 nan 8.270 nan 0.000 0.442 22 Q N 2.003 121.856 119.800 0.090 0.000 2.062 22 Q HA 0.049 4.390 4.340 0.001 0.000 0.196 22 Q C -0.682 175.356 176.000 0.063 0.000 0.967 22 Q CA 1.802 57.646 55.803 0.068 0.000 0.832 22 Q CB 0.606 29.372 28.738 0.047 0.000 0.899 22 Q HN 0.579 nan 8.270 nan 0.000 0.442 23 D N -1.292 119.145 120.400 0.061 0.000 2.601 23 D HA 0.175 4.815 4.640 0.001 0.000 0.230 23 D C -0.119 176.204 176.300 0.038 0.000 1.106 23 D CA -0.436 53.581 54.000 0.028 0.000 0.873 23 D CB 1.293 42.101 40.800 0.013 0.000 1.515 23 D HN 0.043 nan 8.370 nan 0.000 0.468 24 E N 0.142 120.313 120.200 -0.048 0.000 2.273 24 E HA -0.198 4.152 4.350 0.001 0.000 0.198 24 E C 0.586 177.208 176.600 0.037 0.000 1.002 24 E CA 1.113 57.488 56.400 -0.042 0.000 0.828 24 E CB 0.210 29.806 29.700 -0.173 0.000 0.747 24 E HN 0.274 nan 8.360 nan 0.000 0.491 25 K N 0.329 120.743 120.400 0.023 0.000 2.353 25 K HA 0.062 4.383 4.320 0.001 0.000 0.195 25 K C 0.692 177.317 176.600 0.041 0.000 1.031 25 K CA -0.047 56.258 56.287 0.030 0.000 1.079 25 K CB 0.825 33.334 32.500 0.015 0.000 0.857 25 K HN -0.029 nan 8.250 nan 0.000 0.535 26 S N 1.276 117.006 115.700 0.051 0.000 2.672 26 S HA 0.413 4.883 4.470 0.001 0.000 0.276 26 S C -2.618 172.024 174.600 0.069 0.000 1.207 26 S CA -1.555 56.678 58.200 0.054 0.000 1.002 26 S CB 1.238 64.469 63.200 0.051 0.000 0.998 26 S HN -0.210 nan 8.310 nan 0.000 0.542 27 P HA 0.267 nan 4.420 nan 0.000 0.272 27 P C -1.003 176.352 177.300 0.092 0.000 1.240 27 P CA -0.618 62.527 63.100 0.074 0.000 0.791 27 P CB 0.293 32.030 31.700 0.062 0.000 0.978 28 V N 1.783 121.764 119.914 0.111 0.000 2.407 28 V HA 0.171 4.291 4.120 0.001 0.000 0.278 28 V C 0.222 176.399 176.094 0.138 0.000 1.037 28 V CA -0.486 61.900 62.300 0.144 0.000 0.900 28 V CB 1.465 33.401 31.823 0.189 0.000 0.983 28 V HN 0.200 nan 8.190 nan 0.000 0.459 29 V N 6.011 126.000 119.914 0.124 0.000 2.407 29 V HA 0.381 4.502 4.120 0.001 0.000 0.278 29 V C -0.039 176.097 176.094 0.070 0.000 1.037 29 V CA -0.417 61.935 62.300 0.087 0.000 0.900 29 V CB 1.667 33.526 31.823 0.061 0.000 0.983 29 V HN 0.618 nan 8.190 nan 0.000 0.459 30 V N 5.036 124.962 119.914 0.020 0.000 2.384 30 V HA 0.675 4.796 4.120 0.001 0.000 0.287 30 V C 0.150 176.196 176.094 -0.081 0.000 1.020 30 V CA -0.206 62.020 62.300 -0.123 0.000 0.850 30 V CB 1.573 33.333 31.823 -0.106 0.000 0.987 30 V HN 1.028 nan 8.190 nan 0.000 0.436 31 S N 3.003 118.653 115.700 -0.085 0.000 2.704 31 S HA 1.055 5.526 4.470 0.001 0.000 0.296 31 S C -0.048 174.566 174.600 0.023 0.000 1.138 31 S CA -0.075 58.119 58.200 -0.009 0.000 0.875 31 S CB 2.390 65.608 63.200 0.029 0.000 1.151 31 S HN 1.877 nan 8.310 nan 0.000 0.500 32 G N 0.004 108.834 108.800 0.050 0.000 2.250 32 G HA2 0.381 4.342 3.960 0.001 0.000 0.252 32 G HA3 0.381 4.342 3.960 0.001 0.000 0.252 32 G C -1.638 173.258 174.900 -0.006 0.000 1.325 32 G CA -0.079 45.061 45.100 0.066 0.000 1.091 32 G HN 1.484 nan 8.290 nan 0.000 0.476 33 E N -2.070 118.111 120.200 -0.031 0.000 2.409 33 E HA 0.578 4.929 4.350 0.001 0.000 0.280 33 E C -1.864 174.693 176.600 -0.071 0.000 1.079 33 E CA -0.997 55.368 56.400 -0.058 0.000 0.840 33 E CB 1.901 31.581 29.700 -0.033 0.000 1.309 33 E HN 1.041 nan 8.360 nan 0.000 0.447 34 V N 0.981 120.839 119.914 -0.094 0.000 2.588 34 V HA 0.351 4.472 4.120 0.001 0.000 0.304 34 V C -0.585 175.456 176.094 -0.087 0.000 1.042 34 V CA -0.722 61.521 62.300 -0.095 0.000 0.877 34 V CB 1.586 33.325 31.823 -0.139 0.000 0.996 34 V HN 0.679 nan 8.190 nan 0.000 0.425 35 Q N 2.370 122.128 119.800 -0.070 0.000 2.293 35 Q HA 0.581 4.922 4.340 0.001 0.000 0.261 35 Q C 0.807 176.767 176.000 -0.067 0.000 0.960 35 Q CA 0.460 56.227 55.803 -0.059 0.000 0.882 35 Q CB 1.573 30.287 28.738 -0.040 0.000 1.275 35 Q HN 1.177 nan 8.270 nan 0.000 0.445 36 G N 3.054 111.815 108.800 -0.064 0.000 2.179 36 G HA2 -0.213 3.748 3.960 0.001 0.000 0.220 36 G HA3 -0.213 3.748 3.960 0.001 0.000 0.220 36 G C -0.072 174.780 174.900 -0.081 0.000 0.990 36 G CA -0.144 44.921 45.100 -0.059 0.000 0.646 36 G HN 0.557 nan 8.290 nan 0.000 0.517 37 L N 2.342 123.487 121.223 -0.130 0.000 2.485 37 L HA 0.379 4.720 4.340 0.001 0.000 0.275 37 L C 1.685 178.520 176.870 -0.058 0.000 1.207 37 L CA 0.451 55.163 54.840 -0.214 0.000 0.855 37 L CB 0.466 42.309 42.059 -0.360 0.000 1.114 37 L HN 0.424 nan 8.230 nan 0.000 0.485 38 T N 0.282 114.860 114.554 0.041 0.000 2.918 38 T HA 0.093 4.443 4.350 0.001 0.000 0.302 38 T C 0.121 174.945 174.700 0.207 0.000 1.045 38 T CA -0.869 61.312 62.100 0.134 0.000 1.114 38 T CB 0.839 69.802 68.868 0.159 0.000 0.965 38 T HN 0.532 nan 8.240 nan 0.000 0.540 39 K N 1.324 121.788 120.400 0.106 0.000 2.550 39 K HA 0.346 4.667 4.320 0.001 0.000 0.280 39 K C 0.737 177.385 176.600 0.079 0.000 0.987 39 K CA 1.144 57.480 56.287 0.080 0.000 1.048 39 K CB -0.711 31.812 32.500 0.039 0.000 0.879 39 K HN 1.181 nan 8.250 nan 0.000 0.491 40 G N 2.555 111.390 108.800 0.058 0.000 2.371 40 G HA2 -0.127 3.834 3.960 0.001 0.000 0.663 40 G HA3 -0.127 3.834 3.960 0.001 0.000 0.663 40 G C -1.466 173.411 174.900 -0.037 0.000 1.311 40 G CA -0.904 44.185 45.100 -0.018 0.000 0.985 40 G HN 0.545 nan 8.290 nan 0.000 0.566 41 K N 0.528 120.859 120.400 -0.114 0.000 2.218 41 K HA 0.485 4.806 4.320 0.001 0.000 0.276 41 K C -0.607 175.830 176.600 -0.271 0.000 1.022 41 K CA -0.408 55.828 56.287 -0.085 0.000 0.946 41 K CB 0.666 33.142 32.500 -0.041 0.000 1.000 41 K HN 0.552 nan 8.250 nan 0.000 0.468 42 H N 0.376 119.459 119.070 0.022 0.000 2.689 42 H HA 0.149 4.705 4.556 0.001 0.000 0.346 42 H C 0.140 175.518 175.328 0.082 0.000 1.037 42 H CA -0.784 55.299 56.048 0.058 0.000 1.234 42 H CB 1.853 31.638 29.762 0.039 0.000 1.572 42 H HN 0.859 nan 8.280 nan 0.000 0.524 43 G N 1.589 110.516 108.800 0.212 0.000 2.484 43 G HA2 0.178 4.139 3.960 0.001 0.000 0.235 43 G HA3 0.178 4.139 3.960 0.001 0.000 0.235 43 G C -0.978 173.986 174.900 0.106 0.000 1.282 43 G CA 0.198 45.358 45.100 0.100 0.000 0.857 43 G HN 0.407 nan 8.290 nan 0.000 0.571 44 F N 2.028 121.648 119.950 -0.550 0.000 2.915 44 F HA 0.449 4.977 4.527 0.001 0.000 0.350 44 F C -0.735 174.779 175.800 -0.477 0.000 1.248 44 F CA -0.912 56.888 58.000 -0.334 0.000 1.084 44 F CB 1.049 39.984 39.000 -0.108 0.000 1.391 44 F HN 0.662 nan 8.300 nan 0.000 0.548 45 H N 2.672 121.685 119.070 -0.095 0.000 2.961 45 H HA 0.654 5.210 4.556 0.001 0.000 0.371 45 H C -1.266 173.996 175.328 -0.110 0.000 1.190 45 H CA -1.349 54.594 56.048 -0.175 0.000 1.138 45 H CB 1.926 31.432 29.762 -0.426 0.000 1.816 45 H HN 0.207 nan 8.280 nan 0.000 0.551 46 V N 2.927 122.862 119.914 0.035 0.000 2.432 46 V HA 0.100 4.220 4.120 0.001 0.000 0.271 46 V C 0.275 176.445 176.094 0.128 0.000 1.046 46 V CA -0.188 62.148 62.300 0.061 0.000 0.945 46 V CB -0.025 31.807 31.823 0.016 0.000 0.992 46 V HN 0.719 nan 8.190 nan 0.000 0.471 47 H N 2.762 121.835 119.070 0.005 0.000 2.517 47 H HA 0.269 4.826 4.556 0.001 0.000 0.346 47 H C 0.799 176.061 175.328 -0.110 0.000 1.222 47 H CA -0.570 55.491 56.048 0.021 0.000 1.314 47 H CB 2.210 32.005 29.762 0.056 0.000 1.609 47 H HN 0.690 nan 8.280 nan 0.000 0.571 48 E N 1.351 121.475 120.200 -0.126 0.000 2.107 48 E HA -0.061 4.290 4.350 0.001 0.000 0.191 48 E C -0.458 175.845 176.600 -0.495 0.000 0.982 48 E CA 0.780 56.939 56.400 -0.401 0.000 0.809 48 E CB 0.317 29.610 29.700 -0.678 0.000 0.756 48 E HN 0.229 nan 8.360 nan 0.000 0.459 49 F N -0.593 119.372 119.950 0.025 0.000 2.450 49 F HA 0.422 4.950 4.527 0.001 0.000 0.332 49 F C 0.990 176.767 175.800 -0.037 0.000 1.093 49 F CA -0.912 57.078 58.000 -0.016 0.000 1.003 49 F CB 1.672 40.673 39.000 0.002 0.000 1.151 49 F HN -0.181 nan 8.300 nan 0.000 0.474 50 G N 1.087 109.966 108.800 0.132 0.000 3.741 50 G HA2 0.104 4.064 3.960 0.001 0.000 0.263 50 G HA3 0.104 4.064 3.960 0.001 0.000 0.263 50 G C -0.803 174.124 174.900 0.045 0.000 1.175 50 G CA -0.141 44.982 45.100 0.038 0.000 1.642 50 G HN 0.507 nan 8.290 nan 0.000 0.644 51 D N 0.347 120.796 120.400 0.081 0.000 2.441 51 D HA 0.124 4.765 4.640 0.001 0.000 0.231 51 D C 0.139 176.450 176.300 0.018 0.000 1.073 51 D CA -0.697 53.325 54.000 0.036 0.000 0.850 51 D CB 1.135 41.946 40.800 0.019 0.000 1.062 51 D HN 0.053 nan 8.370 nan 0.000 0.524 52 N N 1.880 120.578 118.700 -0.004 0.000 2.279 52 N HA -0.035 4.705 4.740 0.001 0.000 0.226 52 N C 1.340 176.840 175.510 -0.015 0.000 1.126 52 N CA 0.296 53.339 53.050 -0.012 0.000 0.846 52 N CB 0.280 38.756 38.487 -0.017 0.000 1.050 52 N HN 0.416 nan 8.380 nan 0.000 0.502 53 T N -3.191 111.352 114.554 -0.018 0.000 2.915 53 T HA -0.077 4.274 4.350 0.001 0.000 0.269 53 T C 1.009 175.699 174.700 -0.017 0.000 1.071 53 T CA 0.913 63.000 62.100 -0.021 0.000 1.132 53 T CB -0.148 68.701 68.868 -0.031 0.000 0.878 53 T HN 0.069 nan 8.240 nan 0.000 0.479 54 N N 1.071 119.763 118.700 -0.013 0.000 2.599 54 N HA 0.393 5.134 4.740 0.001 0.000 0.309 54 N C 0.689 176.194 175.510 -0.009 0.000 1.743 54 N CA 0.523 53.568 53.050 -0.009 0.000 0.918 54 N CB 0.225 38.709 38.487 -0.005 0.000 1.339 54 N HN 0.629 nan 8.380 nan 0.000 0.493 55 G N 0.322 109.113 108.800 -0.014 0.000 2.575 55 G HA2 -0.348 3.613 3.960 0.001 0.000 0.267 55 G HA3 -0.348 3.613 3.960 0.001 0.000 0.267 55 G C 1.079 175.962 174.900 -0.028 0.000 1.264 55 G CA 0.057 45.145 45.100 -0.021 0.000 0.935 55 G HN 0.437 nan 8.290 nan 0.000 0.568 56 c N 0.237 118.810 118.600 -0.045 0.000 2.472 56 c HA 0.129 4.700 4.570 0.001 0.000 0.278 56 c C 3.082 177.135 174.090 -0.061 0.000 1.447 56 c CA 1.597 57.880 56.329 -0.078 0.000 1.773 56 c CB -1.648 40.789 42.510 -0.122 0.000 1.793 56 c HN 0.830 nan 8.230 nan 0.000 0.544 57 T N 1.656 116.198 114.554 -0.020 0.000 2.788 57 T HA -0.143 4.207 4.350 0.001 0.000 0.268 57 T C 1.868 176.596 174.700 0.047 0.000 1.044 57 T CA 2.033 64.142 62.100 0.016 0.000 1.139 57 T CB -0.308 68.572 68.868 0.019 0.000 0.867 57 T HN 0.773 nan 8.240 nan 0.000 0.454 58 S N 1.225 116.948 115.700 0.038 0.000 2.607 58 S HA 0.330 4.800 4.470 0.001 0.000 0.224 58 S C 2.062 176.750 174.600 0.147 0.000 0.969 58 S CA 0.349 58.588 58.200 0.065 0.000 0.927 58 S CB -0.256 62.954 63.200 0.016 0.000 0.772 58 S HN 0.477 nan 8.310 nan 0.000 0.533 59 A N 1.432 124.325 122.820 0.121 0.000 2.168 59 A HA 0.498 4.819 4.320 0.001 0.000 0.215 59 A C 1.615 179.379 177.584 0.301 0.000 1.152 59 A CA 0.648 52.785 52.037 0.168 0.000 0.716 59 A CB -1.242 17.749 19.000 -0.016 0.000 0.794 59 A HN 1.318 nan 8.150 nan 0.000 0.465 60 G N -1.451 107.542 108.800 0.322 0.000 2.593 60 G HA2 0.214 4.175 3.960 0.001 0.000 0.237 60 G HA3 0.214 4.175 3.960 0.001 0.000 0.237 60 G C 0.432 175.498 174.900 0.278 0.000 1.312 60 G CA -0.106 45.189 45.100 0.326 0.000 0.896 60 G HN 1.632 nan 8.290 nan 0.000 0.574 61 A N -1.076 121.787 122.820 0.072 0.000 2.257 61 A HA 0.732 5.053 4.320 0.001 0.000 0.290 61 A C 0.494 177.950 177.584 -0.213 0.000 1.201 61 A CA 0.321 52.306 52.037 -0.086 0.000 0.863 61 A CB 0.057 18.934 19.000 -0.205 0.000 1.256 61 A HN 1.010 nan 8.150 nan 0.000 0.506 62 H N -0.938 117.792 119.070 -0.566 0.000 2.815 62 H HA 0.134 4.691 4.556 0.001 0.000 0.350 62 H C -0.482 174.625 175.328 -0.368 0.000 1.080 62 H CA -0.335 55.350 56.048 -0.604 0.000 1.433 62 H CB 0.366 29.796 29.762 -0.554 0.000 1.432 62 H HN 0.495 nan 8.280 nan 0.000 0.592 63 F N 3.372 123.200 119.950 -0.204 0.000 2.590 63 F HA -0.063 4.464 4.527 0.000 0.000 0.389 63 F C 0.267 175.991 175.800 -0.128 0.000 1.049 63 F CA -0.244 57.651 58.000 -0.175 0.000 1.199 63 F CB -0.095 38.835 39.000 -0.117 0.000 1.058 63 F HN 0.512 nan 8.300 nan 0.000 0.556 64 N N 7.730 126.159 118.700 -0.453 0.000 2.651 64 N HA 0.297 5.037 4.740 0.001 0.000 0.277 64 N C -2.136 173.157 175.510 -0.361 0.000 1.787 64 N CA -1.324 51.502 53.050 -0.374 0.000 0.818 64 N CB 0.475 38.813 38.487 -0.249 0.000 1.316 64 N HN 0.258 nan 8.380 nan 0.000 0.503 65 P HA -0.043 nan 4.420 nan 0.000 0.223 65 P C 0.242 177.435 177.300 -0.179 0.000 1.151 65 P CA 1.044 63.953 63.100 -0.319 0.000 0.787 65 P CB 0.527 32.003 31.700 -0.373 0.000 0.788 66 E N 0.150 120.242 120.200 -0.180 0.000 2.465 66 E HA 0.040 4.391 4.350 0.001 0.000 0.191 66 E C 0.124 176.688 176.600 -0.061 0.000 1.053 66 E CA -0.126 56.215 56.400 -0.098 0.000 0.869 66 E CB -0.167 29.479 29.700 -0.091 0.000 0.977 66 E HN 0.240 nan 8.360 nan 0.000 0.483 67 K N 1.293 121.658 120.400 -0.057 0.000 3.096 67 K HA -0.176 4.145 4.320 0.001 0.000 0.266 67 K C 0.086 176.688 176.600 0.004 0.000 1.043 67 K CA 0.533 56.807 56.287 -0.022 0.000 0.758 67 K CB -0.873 31.613 32.500 -0.022 0.000 1.260 67 K HN 0.131 nan 8.250 nan 0.000 0.481 68 Q N 0.324 120.144 119.800 0.034 0.000 2.252 68 Q HA 0.316 4.657 4.340 0.001 0.000 0.256 68 Q C 0.116 176.134 176.000 0.030 0.000 1.020 68 Q CA -0.631 55.177 55.803 0.007 0.000 0.913 68 Q CB 1.125 29.836 28.738 -0.045 0.000 1.286 68 Q HN 0.118 nan 8.270 nan 0.000 0.480 69 D N 0.168 120.520 120.400 -0.080 0.000 2.387 69 D HA 0.111 4.752 4.640 0.001 0.000 0.251 69 D C -0.237 175.758 176.300 -0.507 0.000 1.141 69 D CA -0.222 53.697 54.000 -0.135 0.000 0.987 69 D CB 0.573 41.330 40.800 -0.072 0.000 1.116 69 D HN 0.391 nan 8.370 nan 0.000 0.491 70 H N -1.212 117.512 119.070 -0.575 0.000 2.764 70 H HA 0.434 4.991 4.556 0.001 0.000 0.341 70 H C 0.056 175.211 175.328 -0.289 0.000 1.072 70 H CA 0.518 56.196 56.048 -0.616 0.000 1.444 70 H CB 0.502 30.152 29.762 -0.185 0.000 1.458 70 H HN 0.411 nan 8.280 nan 0.000 0.572 71 G N 1.900 110.160 108.800 -0.901 0.000 2.749 71 G HA2 0.488 4.449 3.960 0.001 0.000 0.300 71 G HA3 0.488 4.449 3.960 0.001 0.000 0.300 71 G C -0.344 174.223 174.900 -0.556 0.000 1.352 71 G CA -0.521 44.239 45.100 -0.567 0.000 0.789 71 G HN 0.896 nan 8.290 nan 0.000 0.509 72 G N -0.866 107.789 108.800 -0.242 0.000 2.580 72 G HA2 0.534 4.494 3.960 0.001 0.000 0.278 72 G HA3 0.534 4.494 3.960 0.001 0.000 0.278 72 G C -0.987 173.867 174.900 -0.076 0.000 1.212 72 G CA -0.808 44.227 45.100 -0.109 0.000 0.939 72 G HN 0.341 nan 8.290 nan 0.000 0.513 73 P HA -0.104 nan 4.420 nan 0.000 0.221 73 P C 1.594 178.890 177.300 -0.007 0.000 1.145 73 P CA 1.683 64.787 63.100 0.007 0.000 0.795 73 P CB 0.187 31.914 31.700 0.046 0.000 0.775 74 S N -2.790 112.902 115.700 -0.014 0.000 2.556 74 S HA 0.151 4.622 4.470 0.001 0.000 0.216 74 S C 0.903 175.485 174.600 -0.031 0.000 0.970 74 S CA -0.375 57.816 58.200 -0.015 0.000 0.912 74 S CB -0.690 62.506 63.200 -0.006 0.000 0.790 74 S HN -0.104 nan 8.310 nan 0.000 0.504 75 S N 1.822 117.490 115.700 -0.054 0.000 2.549 75 S HA 0.544 5.014 4.470 0.001 0.000 0.283 75 S C 1.473 176.035 174.600 -0.064 0.000 1.320 75 S CA 0.020 58.179 58.200 -0.069 0.000 1.058 75 S CB 1.099 64.233 63.200 -0.112 0.000 0.882 75 S HN 0.613 nan 8.310 nan 0.000 0.498 76 A N 3.466 126.253 122.820 -0.054 0.000 1.972 76 A HA 0.050 4.371 4.320 0.001 0.000 0.219 76 A C 0.749 178.296 177.584 -0.061 0.000 1.169 76 A CA 0.941 52.950 52.037 -0.047 0.000 0.635 76 A CB -0.087 18.890 19.000 -0.037 0.000 0.810 76 A HN 0.587 nan 8.150 nan 0.000 0.446 77 V N 1.452 121.317 119.914 -0.081 0.000 2.334 77 V HA 0.546 4.666 4.120 0.001 0.000 0.281 77 V C -0.081 175.915 176.094 -0.164 0.000 1.016 77 V CA -0.523 61.715 62.300 -0.103 0.000 0.832 77 V CB 0.586 32.354 31.823 -0.092 0.000 0.999 77 V HN 0.752 nan 8.190 nan 0.000 0.439 78 R N 2.151 122.545 120.500 -0.176 0.000 2.752 78 R HA 0.628 4.969 4.340 0.001 0.000 0.271 78 R C -1.148 175.029 176.300 -0.204 0.000 1.026 78 R CA -1.106 54.837 56.100 -0.261 0.000 0.901 78 R CB 1.428 31.616 30.300 -0.187 0.000 1.243 78 R HN 0.604 nan 8.270 nan 0.000 0.463 79 H N -0.320 118.709 119.070 -0.069 0.000 2.562 79 H HA 0.139 4.695 4.556 0.001 0.000 0.352 79 H C 1.045 176.321 175.328 -0.087 0.000 1.125 79 H CA -0.682 55.323 56.048 -0.070 0.000 1.379 79 H CB 1.738 31.507 29.762 0.012 0.000 1.464 79 H HN 0.285 nan 8.280 nan 0.000 0.563 80 V N 2.481 122.373 119.914 -0.037 0.000 2.380 80 V HA -0.236 3.884 4.120 0.001 0.000 0.251 80 V C 2.302 178.440 176.094 0.074 0.000 1.063 80 V CA 2.372 64.636 62.300 -0.060 0.000 1.055 80 V CB -0.741 30.924 31.823 -0.263 0.000 0.657 80 V HN 1.089 nan 8.190 nan 0.000 0.455 81 G N -0.798 108.076 108.800 0.124 0.000 2.776 81 G HA2 -0.091 3.870 3.960 0.001 0.000 0.209 81 G HA3 -0.091 3.870 3.960 0.001 0.000 0.209 81 G C 0.240 175.209 174.900 0.115 0.000 1.145 81 G CA -0.018 45.180 45.100 0.163 0.000 0.791 81 G HN 0.455 nan 8.290 nan 0.000 0.530 82 D N 0.634 121.109 120.400 0.125 0.000 2.359 82 D HA 0.229 4.870 4.640 0.001 0.000 0.250 82 D C 0.963 177.342 176.300 0.132 0.000 1.264 82 D CA 0.052 54.141 54.000 0.149 0.000 0.911 82 D CB 1.238 42.056 40.800 0.029 0.000 1.056 82 D HN 0.107 nan 8.370 nan 0.000 0.499 83 L N 1.520 122.842 121.223 0.165 0.000 2.857 83 L HA 0.261 4.602 4.340 0.001 0.000 0.249 83 L C 1.521 178.511 176.870 0.200 0.000 1.172 83 L CA -0.295 54.640 54.840 0.159 0.000 0.980 83 L CB -0.065 42.080 42.059 0.143 0.000 1.299 83 L HN 0.563 nan 8.230 nan 0.000 0.535 84 G N 1.428 110.340 108.800 0.186 0.000 2.523 84 G HA2 -0.295 3.666 3.960 0.001 0.000 0.271 84 G HA3 -0.295 3.666 3.960 0.001 0.000 0.271 84 G C -0.308 174.680 174.900 0.148 0.000 1.146 84 G CA -0.030 45.165 45.100 0.158 0.000 0.961 84 G HN 0.435 nan 8.290 nan 0.000 0.549 85 N N 0.264 119.031 118.700 0.112 0.000 2.272 85 N HA 0.642 5.383 4.740 0.001 0.000 0.305 85 N C -0.056 175.459 175.510 0.009 0.000 1.103 85 N CA -0.280 52.818 53.050 0.080 0.000 0.791 85 N CB 2.044 40.564 38.487 0.056 0.000 1.356 85 N HN 0.878 nan 8.380 nan 0.000 0.486 86 I N -2.143 118.387 120.570 -0.066 0.000 2.392 86 I HA 0.539 4.710 4.170 0.001 0.000 0.295 86 I C -0.430 175.672 176.117 -0.026 0.000 0.985 86 I CA -0.608 60.595 61.300 -0.163 0.000 1.221 86 I CB 1.681 39.422 38.000 -0.431 0.000 1.366 86 I HN 0.466 nan 8.210 nan 0.000 0.467 87 E N 4.852 125.035 120.200 -0.028 0.000 2.145 87 E HA 0.631 4.981 4.350 0.001 0.000 0.270 87 E C -0.840 175.769 176.600 0.015 0.000 0.906 87 E CA -0.892 55.520 56.400 0.021 0.000 0.761 87 E CB 1.706 31.409 29.700 0.006 0.000 1.116 87 E HN 0.885 nan 8.360 nan 0.000 0.408 88 A N 5.306 128.164 122.820 0.064 0.000 2.354 88 A HA 0.210 4.531 4.320 0.001 0.000 0.281 88 A C 0.705 178.305 177.584 0.025 0.000 1.174 88 A CA -0.313 51.743 52.037 0.031 0.000 0.828 88 A CB 0.257 19.287 19.000 0.050 0.000 1.099 88 A HN 0.987 nan 8.150 nan 0.000 0.516 89 I N 0.991 121.564 120.570 0.005 0.000 2.761 89 I HA 0.003 4.173 4.170 0.001 0.000 0.261 89 I C 0.914 177.035 176.117 0.007 0.000 1.198 89 I CA 0.973 62.276 61.300 0.004 0.000 1.482 89 I CB -0.079 37.919 38.000 -0.004 0.000 1.100 89 I HN 0.876 nan 8.210 nan 0.000 0.445 90 E N -0.450 119.754 120.200 0.007 0.000 2.446 90 E HA 0.259 4.610 4.350 0.001 0.000 0.276 90 E C -1.322 175.285 176.600 0.013 0.000 0.969 90 E CA -0.966 55.439 56.400 0.008 0.000 0.800 90 E CB 0.881 30.582 29.700 0.001 0.000 1.341 90 E HN -0.154 nan 8.360 nan 0.000 0.460 91 D N 0.312 120.720 120.400 0.014 0.000 2.382 91 D HA 0.333 4.973 4.640 0.001 0.000 0.245 91 D C 0.330 176.631 176.300 0.001 0.000 1.120 91 D CA 1.322 55.331 54.000 0.014 0.000 0.890 91 D CB 1.229 42.038 40.800 0.016 0.000 1.201 91 D HN 0.799 nan 8.370 nan 0.000 0.433 92 A N 1.275 124.091 122.820 -0.006 0.000 2.822 92 A HA -0.060 4.261 4.320 0.001 0.000 0.287 92 A C 0.917 178.491 177.584 -0.017 0.000 1.479 92 A CA 1.196 53.225 52.037 -0.014 0.000 0.779 92 A CB -1.819 17.176 19.000 -0.008 0.000 1.022 92 A HN 0.657 nan 8.150 nan 0.000 0.532 93 G N -2.116 106.671 108.800 -0.022 0.000 2.828 93 G HA2 0.652 4.613 3.960 0.001 0.000 0.244 93 G HA3 0.652 4.613 3.960 0.001 0.000 0.244 93 G C -0.391 174.489 174.900 -0.034 0.000 1.365 93 G CA -0.004 45.082 45.100 -0.023 0.000 1.041 93 G HN 0.998 nan 8.290 nan 0.000 0.560 94 V N 0.357 120.251 119.914 -0.033 0.000 2.409 94 V HA 0.464 4.584 4.120 0.001 0.000 0.291 94 V C -0.207 175.859 176.094 -0.047 0.000 1.020 94 V CA -0.488 61.787 62.300 -0.041 0.000 0.848 94 V CB 1.504 33.309 31.823 -0.030 0.000 0.990 94 V HN 0.691 nan 8.190 nan 0.000 0.430 95 T N 5.458 119.971 114.554 -0.068 0.000 2.767 95 T HA 0.337 4.688 4.350 0.001 0.000 0.284 95 T C -0.052 174.594 174.700 -0.089 0.000 0.973 95 T CA -0.475 61.577 62.100 -0.079 0.000 0.996 95 T CB 0.855 69.661 68.868 -0.104 0.000 0.927 95 T HN 0.504 nan 8.240 nan 0.000 0.456 96 K N 2.305 122.662 120.400 -0.072 0.000 2.298 96 K HA 0.409 4.729 4.320 0.001 0.000 0.280 96 K C -0.647 175.893 176.600 -0.100 0.000 1.032 96 K CA -0.392 55.855 56.287 -0.067 0.000 0.958 96 K CB 0.596 33.069 32.500 -0.044 0.000 0.978 96 K HN 0.317 nan 8.250 nan 0.000 0.472 97 V N 2.512 122.363 119.914 -0.104 0.000 2.398 97 V HA 0.271 4.392 4.120 0.001 0.000 0.286 97 V C -0.338 175.717 176.094 -0.065 0.000 1.026 97 V CA -0.451 61.771 62.300 -0.131 0.000 0.868 97 V CB 1.439 33.163 31.823 -0.165 0.000 0.982 97 V HN 0.737 nan 8.190 nan 0.000 0.443 98 S N 5.930 121.602 115.700 -0.047 0.000 2.461 98 S HA 0.678 5.149 4.470 0.001 0.000 0.216 98 S C -1.031 173.572 174.600 0.005 0.000 1.201 98 S CA -0.309 57.880 58.200 -0.017 0.000 1.171 98 S CB 0.079 63.269 63.200 -0.017 0.000 1.169 98 S HN 0.567 nan 8.310 nan 0.000 0.456 99 I N 2.912 123.498 120.570 0.026 0.000 2.769 99 I HA 0.518 4.689 4.170 0.001 0.000 0.298 99 I C -0.497 175.657 176.117 0.062 0.000 1.128 99 I CA -0.556 60.778 61.300 0.057 0.000 1.031 99 I CB 2.434 40.500 38.000 0.110 0.000 1.235 99 I HN 0.466 nan 8.210 nan 0.000 0.423 100 Q N 3.836 123.675 119.800 0.065 0.000 2.323 100 Q HA 0.484 4.825 4.340 0.001 0.000 0.271 100 Q C -2.028 174.017 176.000 0.076 0.000 1.048 100 Q CA -0.611 55.234 55.803 0.069 0.000 0.792 100 Q CB 2.608 31.377 28.738 0.052 0.000 1.280 100 Q HN 0.643 nan 8.270 nan 0.000 0.441 101 D N 0.475 120.928 120.400 0.090 0.000 2.819 101 D HA 0.355 4.996 4.640 0.001 0.000 0.232 101 D C -0.500 175.847 176.300 0.079 0.000 1.160 101 D CA -0.359 53.691 54.000 0.084 0.000 0.858 101 D CB 2.093 42.954 40.800 0.103 0.000 1.610 101 D HN 0.414 nan 8.370 nan 0.000 0.481 102 S N 1.289 117.025 115.700 0.061 0.000 2.524 102 S HA -0.000 4.470 4.470 0.001 0.000 0.215 102 S C 1.364 175.996 174.600 0.053 0.000 0.986 102 S CA -0.218 58.016 58.200 0.056 0.000 0.911 102 S CB 0.325 63.549 63.200 0.041 0.000 0.805 102 S HN 0.456 nan 8.310 nan 0.000 0.501 103 Q N 1.553 121.385 119.800 0.052 0.000 2.061 103 Q HA 0.191 4.532 4.340 0.001 0.000 0.195 103 Q C 1.283 177.325 176.000 0.070 0.000 0.967 103 Q CA 0.405 56.234 55.803 0.043 0.000 0.829 103 Q CB -0.622 28.130 28.738 0.024 0.000 0.900 103 Q HN 0.701 nan 8.270 nan 0.000 0.450 104 I N -0.798 119.829 120.570 0.095 0.000 2.892 104 I HA 0.204 4.374 4.170 0.001 0.000 0.287 104 I C 0.290 176.468 176.117 0.102 0.000 1.205 104 I CA -0.009 61.365 61.300 0.123 0.000 1.409 104 I CB 0.664 38.740 38.000 0.126 0.000 1.367 104 I HN -0.123 nan 8.210 nan 0.000 0.597 105 S N 3.516 119.268 115.700 0.087 0.000 2.638 105 S HA 0.574 5.045 4.470 0.001 0.000 0.274 105 S C -0.009 174.578 174.600 -0.022 0.000 1.157 105 S CA -0.938 57.304 58.200 0.069 0.000 0.826 105 S CB 1.645 64.908 63.200 0.105 0.000 1.139 105 S HN 0.719 nan 8.310 nan 0.000 0.474 106 L N 1.703 122.874 121.223 -0.087 0.000 2.667 106 L HA 0.416 4.757 4.340 0.001 0.000 0.232 106 L C -0.486 176.049 176.870 -0.558 0.000 1.138 106 L CA 0.091 54.740 54.840 -0.318 0.000 0.921 106 L CB -0.270 41.577 42.059 -0.353 0.000 1.180 106 L HN 0.596 nan 8.230 nan 0.000 0.487 107 H N -1.060 118.015 119.070 0.008 0.000 2.980 107 H HA 0.695 5.253 4.556 0.002 0.000 0.367 107 H C 0.387 175.730 175.328 0.025 0.000 1.206 107 H CA -0.132 55.923 56.048 0.012 0.000 1.126 107 H CB 1.640 31.412 29.762 0.017 0.000 1.838 107 H HN 0.058 nan 8.280 nan 0.000 0.552 108 G N 0.791 109.682 108.800 0.153 0.000 2.725 108 G HA2 -0.227 3.734 3.960 0.001 0.000 0.220 108 G HA3 -0.227 3.734 3.960 0.001 0.000 0.220 108 G C -1.664 173.295 174.900 0.098 0.000 1.357 108 G CA -0.434 44.731 45.100 0.107 0.000 0.866 108 G HN 0.588 nan 8.290 nan 0.000 0.548 109 P HA -0.127 nan 4.420 nan 0.000 0.218 109 P C 1.245 178.651 177.300 0.176 0.000 1.154 109 P CA 1.918 65.079 63.100 0.102 0.000 0.872 109 P CB -0.104 31.633 31.700 0.061 0.000 0.790 110 N N -1.465 117.335 118.700 0.167 0.000 2.268 110 N HA 0.020 4.761 4.740 0.001 0.000 0.204 110 N C 0.150 175.837 175.510 0.295 0.000 1.124 110 N CA 0.126 53.333 53.050 0.262 0.000 0.838 110 N CB -0.379 38.189 38.487 0.135 0.000 0.994 110 N HN 0.025 nan 8.380 nan 0.000 0.489 111 S N 0.886 116.674 115.700 0.146 0.000 2.537 111 S HA 0.068 4.539 4.470 0.001 0.000 0.286 111 S C 1.391 175.883 174.600 -0.180 0.000 1.299 111 S CA -0.461 57.731 58.200 -0.014 0.000 1.067 111 S CB 0.160 63.330 63.200 -0.050 0.000 0.864 111 S HN 0.355 nan 8.310 nan 0.000 0.494 112 I N 3.269 123.687 120.570 -0.255 0.000 3.883 112 I HA 0.346 4.517 4.170 0.001 0.000 0.326 112 I C -0.112 175.763 176.117 -0.405 0.000 1.283 112 I CA -0.572 60.470 61.300 -0.430 0.000 1.161 112 I CB -0.048 37.727 38.000 -0.375 0.000 1.012 112 I HN 0.384 nan 8.210 nan 0.000 0.421 113 I N 3.656 124.036 120.570 -0.316 0.000 2.752 113 I HA 0.068 4.239 4.170 0.001 0.000 0.289 113 I C 1.610 177.595 176.117 -0.219 0.000 1.197 113 I CA 1.354 62.500 61.300 -0.256 0.000 1.432 113 I CB -0.365 37.519 38.000 -0.193 0.000 1.359 113 I HN 0.607 nan 8.210 nan 0.000 0.571 114 G N 6.067 114.759 108.800 -0.180 0.000 2.162 114 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 114 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 114 G C 0.582 175.397 174.900 -0.142 0.000 0.976 114 G CA 0.003 45.025 45.100 -0.131 0.000 0.655 114 G HN 0.621 nan 8.290 nan 0.000 0.533 115 R N -0.653 119.717 120.500 -0.217 0.000 2.719 115 R HA 0.705 5.046 4.340 0.001 0.000 0.233 115 R C -0.499 175.715 176.300 -0.144 0.000 1.257 115 R CA -0.391 55.581 56.100 -0.213 0.000 1.109 115 R CB 0.696 30.758 30.300 -0.396 0.000 1.447 115 R HN 0.111 nan 8.270 nan 0.000 0.537 116 T N 1.541 116.043 114.554 -0.087 0.000 2.797 116 T HA 0.314 4.665 4.350 0.001 0.000 0.279 116 T C -0.569 174.111 174.700 -0.033 0.000 0.991 116 T CA -0.633 61.436 62.100 -0.052 0.000 0.979 116 T CB 0.975 69.824 68.868 -0.032 0.000 0.943 116 T HN 0.248 nan 8.240 nan 0.000 0.444 117 L N 4.579 125.775 121.223 -0.046 0.000 2.292 117 L HA 0.732 5.073 4.340 0.001 0.000 0.284 117 L C -1.203 175.628 176.870 -0.066 0.000 1.065 117 L CA -0.516 54.288 54.840 -0.059 0.000 0.806 117 L CB 0.640 42.687 42.059 -0.020 0.000 1.175 117 L HN 0.370 nan 8.230 nan 0.000 0.431 118 V N 5.428 125.303 119.914 -0.065 0.000 2.588 118 V HA 0.430 4.551 4.120 0.001 0.000 0.304 118 V C -0.257 175.842 176.094 0.008 0.000 1.042 118 V CA -0.644 61.593 62.300 -0.105 0.000 0.877 118 V CB 2.064 33.716 31.823 -0.285 0.000 0.996 118 V HN 0.520 nan 8.190 nan 0.000 0.425 119 V N 4.138 124.060 119.914 0.013 0.000 2.483 119 V HA 0.538 4.658 4.120 0.001 0.000 0.295 119 V C -0.209 175.875 176.094 -0.018 0.000 1.035 119 V CA -0.615 61.769 62.300 0.139 0.000 0.896 119 V CB 1.491 33.386 31.823 0.120 0.000 0.986 119 V HN 0.833 nan 8.190 nan 0.000 0.447 120 H N 2.044 121.223 119.070 0.181 0.000 2.676 120 H HA 0.508 5.065 4.556 0.001 0.000 0.352 120 H C 0.872 176.359 175.328 0.264 0.000 1.193 120 H CA -0.139 56.026 56.048 0.195 0.000 1.243 120 H CB 2.346 32.239 29.762 0.219 0.000 1.751 120 H HN 0.660 nan 8.280 nan 0.000 0.567 121 A N 0.987 124.012 122.820 0.341 0.000 1.970 121 A HA -0.035 4.286 4.320 0.001 0.000 0.216 121 A C 0.314 178.009 177.584 0.185 0.000 1.170 121 A CA 1.020 53.229 52.037 0.287 0.000 0.645 121 A CB 0.107 19.211 19.000 0.174 0.000 0.816 121 A HN 0.597 nan 8.150 nan 0.000 0.447 122 D N -1.405 119.076 120.400 0.134 0.000 2.414 122 D HA 0.486 5.127 4.640 0.001 0.000 0.241 122 D C -2.990 173.302 176.300 -0.014 0.000 1.008 122 D CA -1.791 52.209 54.000 -0.000 0.000 1.001 122 D CB 0.668 41.487 40.800 0.031 0.000 1.277 122 D HN -0.117 nan 8.370 nan 0.000 0.538 123 P HA 0.084 nan 4.420 nan 0.000 0.271 123 P C -0.408 176.918 177.300 0.043 0.000 1.218 123 P CA -0.199 62.889 63.100 -0.019 0.000 0.780 123 P CB 0.565 32.245 31.700 -0.032 0.000 0.901 124 D N 1.870 122.325 120.400 0.091 0.000 2.312 124 D HA 0.004 4.645 4.640 0.001 0.000 0.252 124 D C 0.395 176.779 176.300 0.141 0.000 1.150 124 D CA -0.109 53.990 54.000 0.165 0.000 0.870 124 D CB 0.565 41.539 40.800 0.290 0.000 1.153 124 D HN 0.324 nan 8.370 nan 0.000 0.457 125 D N 3.678 124.158 120.400 0.132 0.000 2.340 125 D HA -0.044 4.597 4.640 0.001 0.000 0.220 125 D C 1.179 177.543 176.300 0.107 0.000 1.039 125 D CA -0.115 53.941 54.000 0.094 0.000 0.866 125 D CB -0.509 40.328 40.800 0.062 0.000 0.913 125 D HN 0.546 nan 8.370 nan 0.000 0.523 126 L N -1.082 120.246 121.223 0.175 0.000 4.040 126 L HA -0.204 4.137 4.340 0.001 0.000 0.410 126 L C 1.102 177.985 176.870 0.022 0.000 1.187 126 L CA 0.170 55.050 54.840 0.066 0.000 0.956 126 L CB -2.266 39.805 42.059 0.021 0.000 2.022 126 L HN 0.422 nan 8.230 nan 0.000 0.897 127 G N 0.090 108.981 108.800 0.152 0.000 2.246 127 G HA2 -0.283 3.678 3.960 0.001 0.000 0.273 127 G HA3 -0.283 3.678 3.960 0.001 0.000 0.273 127 G C 0.241 175.161 174.900 0.033 0.000 1.055 127 G CA 0.382 45.544 45.100 0.103 0.000 0.851 127 G HN 0.471 nan 8.290 nan 0.000 0.500 128 L N -0.230 121.016 121.223 0.038 0.000 3.289 128 L HA 0.424 4.765 4.340 0.001 0.000 0.291 128 L C 1.394 178.277 176.870 0.021 0.000 1.279 128 L CA -0.102 54.749 54.840 0.018 0.000 1.025 128 L CB 0.499 42.565 42.059 0.012 0.000 1.413 128 L HN 0.338 nan 8.230 nan 0.000 0.593 129 G N -0.569 108.248 108.800 0.028 0.000 2.476 129 G HA2 0.425 4.386 3.960 0.001 0.000 0.286 129 G HA3 0.425 4.386 3.960 0.001 0.000 0.286 129 G C 0.468 175.376 174.900 0.012 0.000 1.177 129 G CA -0.135 44.977 45.100 0.020 0.000 0.870 129 G HN 0.154 nan 8.290 nan 0.000 0.528 130 G N 0.415 109.220 108.800 0.008 0.000 4.084 130 G HA2 0.417 4.378 3.960 0.001 0.000 0.293 130 G HA3 0.417 4.378 3.960 0.001 0.000 0.293 130 G C 0.071 174.972 174.900 0.003 0.000 1.303 130 G CA -0.374 44.729 45.100 0.005 0.000 1.289 130 G HN 0.838 nan 8.290 nan 0.000 0.609 131 N N -2.195 116.507 118.700 0.003 0.000 3.039 131 N HA 0.175 4.916 4.740 0.001 0.000 0.257 131 N C 0.342 175.850 175.510 -0.003 0.000 1.497 131 N CA -0.866 52.184 53.050 -0.000 0.000 0.861 131 N CB 0.788 39.274 38.487 -0.001 0.000 1.479 131 N HN -0.150 nan 8.380 nan 0.000 0.547 132 E N 0.152 120.348 120.200 -0.006 0.000 2.106 132 E HA 0.115 4.466 4.350 0.001 0.000 0.192 132 E C 1.405 177.995 176.600 -0.018 0.000 0.984 132 E CA 0.985 57.379 56.400 -0.009 0.000 0.806 132 E CB -0.216 29.479 29.700 -0.009 0.000 0.750 132 E HN 0.508 nan 8.360 nan 0.000 0.458 133 L N 0.365 121.574 121.223 -0.023 0.000 2.191 133 L HA -0.160 4.180 4.340 0.001 0.000 0.212 133 L C 2.406 179.242 176.870 -0.056 0.000 1.103 133 L CA 0.977 55.791 54.840 -0.044 0.000 0.769 133 L CB -0.345 41.693 42.059 -0.037 0.000 0.908 133 L HN 0.194 nan 8.230 nan 0.000 0.438 134 S N -0.075 115.613 115.700 -0.021 0.000 2.368 134 S HA -0.151 4.320 4.470 0.001 0.000 0.225 134 S C 1.882 176.507 174.600 0.041 0.000 1.030 134 S CA 1.140 59.345 58.200 0.008 0.000 0.999 134 S CB 0.031 63.248 63.200 0.027 0.000 0.844 134 S HN 0.249 nan 8.310 nan 0.000 0.459 135 K N 0.558 120.972 120.400 0.024 0.000 2.487 135 K HA 0.169 4.490 4.320 0.001 0.000 0.192 135 K C 1.233 177.862 176.600 0.048 0.000 1.027 135 K CA 0.537 56.849 56.287 0.040 0.000 1.054 135 K CB -0.126 32.381 32.500 0.011 0.000 0.824 135 K HN 0.411 nan 8.250 nan 0.000 0.510 136 T N -0.813 113.729 114.554 -0.019 0.000 3.125 136 T HA -0.035 4.315 4.350 0.001 0.000 0.252 136 T C 1.615 176.124 174.700 -0.318 0.000 0.981 136 T CA 0.982 63.044 62.100 -0.064 0.000 1.069 136 T CB 0.424 69.239 68.868 -0.089 0.000 1.091 136 T HN 0.343 nan 8.240 nan 0.000 0.460 137 T N -1.215 113.091 114.554 -0.414 0.000 2.985 137 T HA 0.425 4.776 4.350 0.001 0.000 0.254 137 T C 1.767 176.061 174.700 -0.678 0.000 1.021 137 T CA 0.951 62.701 62.100 -0.583 0.000 0.957 137 T CB 0.246 68.938 68.868 -0.294 0.000 1.047 137 T HN 0.538 nan 8.240 nan 0.000 0.511 138 G N 2.349 110.792 108.800 -0.594 0.000 2.166 138 G HA2 -0.378 3.583 3.960 0.001 0.000 0.260 138 G HA3 -0.378 3.583 3.960 0.001 0.000 0.260 138 G C 0.416 175.280 174.900 -0.060 0.000 0.986 138 G CA 0.317 45.300 45.100 -0.195 0.000 0.683 138 G HN 0.774 nan 8.290 nan 0.000 0.527 139 N N -2.300 116.346 118.700 -0.090 0.000 2.741 139 N HA -0.230 4.511 4.740 0.001 0.000 0.251 139 N C 1.537 177.039 175.510 -0.014 0.000 1.112 139 N CA 1.468 54.497 53.050 -0.034 0.000 0.750 139 N CB -1.147 37.336 38.487 -0.005 0.000 1.119 139 N HN 1.447 nan 8.380 nan 0.000 0.561 140 A N -0.013 122.777 122.820 -0.050 0.000 2.168 140 A HA 0.415 4.735 4.320 0.001 0.000 0.215 140 A C 1.825 179.459 177.584 0.083 0.000 1.152 140 A CA 1.644 53.661 52.037 -0.033 0.000 0.716 140 A CB -0.541 18.324 19.000 -0.226 0.000 0.794 140 A HN 1.071 nan 8.150 nan 0.000 0.465 141 G N -1.319 107.539 108.800 0.096 0.000 2.552 141 G HA2 0.092 4.052 3.960 0.001 0.000 0.265 141 G HA3 0.092 4.052 3.960 0.001 0.000 0.265 141 G C 0.684 175.760 174.900 0.293 0.000 1.234 141 G CA -0.076 45.118 45.100 0.157 0.000 0.944 141 G HN 1.608 nan 8.290 nan 0.000 0.568 142 G N -0.041 108.887 108.800 0.212 0.000 2.414 142 G HA2 0.433 4.394 3.960 0.001 0.000 0.236 142 G HA3 0.433 4.394 3.960 0.001 0.000 0.236 142 G C 0.400 175.392 174.900 0.153 0.000 1.293 142 G CA 0.254 45.454 45.100 0.167 0.000 0.869 142 G HN 0.736 nan 8.290 nan 0.000 0.556 143 R N 1.904 122.415 120.500 0.020 0.000 2.235 143 R HA 0.185 4.525 4.340 0.001 0.000 0.338 143 R C 1.288 177.530 176.300 -0.095 0.000 1.087 143 R CA -0.294 55.700 56.100 -0.177 0.000 0.948 143 R CB 0.638 30.814 30.300 -0.206 0.000 1.099 143 R HN 0.716 nan 8.270 nan 0.000 0.483 144 I N -1.406 119.120 120.570 -0.073 0.000 3.427 144 I HA 0.336 4.507 4.170 0.001 0.000 0.288 144 I C 0.485 176.573 176.117 -0.049 0.000 1.249 144 I CA 0.097 61.379 61.300 -0.031 0.000 1.421 144 I CB 0.472 38.474 38.000 0.004 0.000 1.086 144 I HN 0.341 nan 8.210 nan 0.000 0.448 145 A N 0.723 123.501 122.820 -0.070 0.000 2.604 145 A HA 0.734 5.055 4.320 0.001 0.000 0.295 145 A C -0.811 176.730 177.584 -0.071 0.000 1.067 145 A CA -0.176 51.827 52.037 -0.057 0.000 0.683 145 A CB 1.087 20.064 19.000 -0.037 0.000 1.281 145 A HN 0.572 nan 8.150 nan 0.000 0.407 146 c N -0.799 117.765 118.600 -0.060 0.000 3.321 146 c HA 1.054 5.624 4.570 0.001 0.000 0.329 146 c C 0.071 174.135 174.090 -0.043 0.000 1.394 146 c CA -0.055 56.234 56.329 -0.066 0.000 1.291 146 c CB 1.226 43.670 42.510 -0.110 0.000 1.606 146 c HN 2.449 nan 8.230 nan 0.000 0.463 147 G N -0.079 108.698 108.800 -0.038 0.000 2.673 147 G HA2 0.633 4.594 3.960 0.001 0.000 0.292 147 G HA3 0.633 4.594 3.960 0.001 0.000 0.292 147 G C -1.669 173.210 174.900 -0.035 0.000 1.450 147 G CA -0.506 44.575 45.100 -0.031 0.000 0.837 147 G HN 1.249 nan 8.290 nan 0.000 0.505 148 V N 1.184 121.075 119.914 -0.038 0.000 2.546 148 V HA 0.331 4.451 4.120 0.001 0.000 0.284 148 V C 0.478 176.535 176.094 -0.062 0.000 1.050 148 V CA -0.391 61.878 62.300 -0.051 0.000 0.981 148 V CB 1.360 33.157 31.823 -0.044 0.000 0.990 148 V HN 0.547 nan 8.190 nan 0.000 0.474 149 I N 4.122 124.627 120.570 -0.108 0.000 2.379 149 I HA 0.480 4.651 4.170 0.001 0.000 0.290 149 I C 0.897 176.933 176.117 -0.134 0.000 1.063 149 I CA 0.571 61.779 61.300 -0.155 0.000 1.351 149 I CB 0.697 38.492 38.000 -0.341 0.000 1.410 149 I HN 0.743 nan 8.210 nan 0.000 0.505 150 G N 6.333 115.085 108.800 -0.081 0.000 2.498 150 G HA2 0.664 4.624 3.960 0.001 0.000 0.312 150 G HA3 0.664 4.624 3.960 0.001 0.000 0.312 150 G C -0.672 174.210 174.900 -0.031 0.000 1.230 150 G CA -0.871 44.196 45.100 -0.056 0.000 0.968 150 G HN 0.405 nan 8.290 nan 0.000 0.481 151 L N 0.658 121.864 121.223 -0.028 0.000 2.485 151 L HA 0.437 4.778 4.340 0.001 0.000 0.275 151 L C 0.872 177.763 176.870 0.035 0.000 1.207 151 L CA -0.038 54.799 54.840 -0.005 0.000 0.855 151 L CB 0.815 42.867 42.059 -0.011 0.000 1.114 151 L HN 0.621 nan 8.230 nan 0.000 0.485 152 A N 3.521 126.382 122.820 0.068 0.000 2.430 152 A HA 0.526 4.847 4.320 0.001 0.000 0.300 152 A C -0.730 176.905 177.584 0.085 0.000 1.124 152 A CA -0.819 51.281 52.037 0.104 0.000 0.766 152 A CB 1.342 20.457 19.000 0.193 0.000 1.328 152 A HN 0.670 nan 8.150 nan 0.000 0.424 153 K N 1.092 121.540 120.400 0.080 0.000 2.350 153 K HA 0.322 4.642 4.320 0.001 0.000 0.279 153 K C 0.539 177.167 176.600 0.046 0.000 1.027 153 K CA -0.396 55.924 56.287 0.054 0.000 0.969 153 K CB 0.162 32.689 32.500 0.045 0.000 0.954 153 K HN 0.702 nan 8.250 nan 0.000 0.474 154 I N 0.000 120.592 120.570 0.037 0.000 2.984 154 I HA 0.000 4.171 4.170 0.001 0.000 0.288 154 I CA 0.000 61.317 61.300 0.029 0.000 1.566 154 I CB 0.000 38.016 38.000 0.026 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494