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 3l9e_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPAKAVCVLR GDVSGTVFFD QQDEKSPVVV SGEVQGLTKG KHGFHVHEFG DATA SEQUENCE DNTNGcTSAG AHFNPEKQDH GGPSSAVRHV GDLGNIEAIE DSGVTKVSIQ DATA SEQUENCE DSQISLHGPN SIIGRTLVVH ADPDDLGLGG HELSKTTGNA 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 P HA 0.454 nan 4.420 nan 0.000 0.265 2 P C -0.829 176.542 177.300 0.118 0.000 1.193 2 P CA 0.053 63.205 63.100 0.088 0.000 0.765 2 P CB 0.776 32.511 31.700 0.058 0.000 0.823 3 A N 2.751 125.664 122.820 0.155 0.000 2.337 3 A HA 0.719 5.039 4.320 0.000 0.000 0.331 3 A C -0.475 177.166 177.584 0.095 0.000 1.137 3 A CA -0.537 51.575 52.037 0.126 0.000 0.807 3 A CB 1.158 20.220 19.000 0.103 0.000 1.250 3 A HN 0.502 nan 8.150 nan 0.000 0.468 4 K N 0.320 120.769 120.400 0.082 0.000 2.464 4 K HA 0.705 5.025 4.320 0.000 0.000 0.253 4 K C -1.121 175.555 176.600 0.128 0.000 0.933 4 K CA -0.424 55.935 56.287 0.121 0.000 0.801 4 K CB 2.174 34.743 32.500 0.114 0.000 1.271 4 K HN 1.052 nan 8.250 nan 0.000 0.430 5 A N 2.103 125.053 122.820 0.216 0.000 2.469 5 A HA 0.802 5.122 4.320 0.000 0.000 0.299 5 A C -1.678 176.115 177.584 0.349 0.000 1.098 5 A CA -0.699 51.462 52.037 0.208 0.000 0.737 5 A CB 2.093 21.144 19.000 0.084 0.000 1.312 5 A HN 0.434 nan 8.150 nan 0.000 0.414 6 V N -0.224 119.826 119.914 0.226 0.000 3.012 6 V HA 0.658 4.778 4.120 0.000 0.000 0.307 6 V C -1.399 174.729 176.094 0.058 0.000 1.166 6 V CA -0.355 62.007 62.300 0.102 0.000 0.974 6 V CB 1.726 33.564 31.823 0.024 0.000 1.040 6 V HN 1.644 nan 8.190 nan 0.000 0.428 7 C N 6.176 125.467 119.300 -0.014 0.000 2.446 7 C HA 0.787 5.247 4.460 0.000 0.000 0.329 7 C C -0.785 174.151 174.990 -0.090 0.000 1.166 7 C CA -0.329 58.689 59.018 0.000 0.000 1.341 7 C CB 0.697 28.512 27.740 0.125 0.000 1.970 7 C HN 0.796 nan 8.230 nan 0.000 0.452 8 V N 7.885 127.757 119.914 -0.071 0.000 2.350 8 V HA 0.347 4.468 4.120 0.000 0.000 0.276 8 V C 0.206 176.270 176.094 -0.050 0.000 1.028 8 V CA -0.182 62.074 62.300 -0.073 0.000 0.860 8 V CB 1.108 32.897 31.823 -0.057 0.000 0.990 8 V HN 0.776 nan 8.190 nan 0.000 0.453 9 L N 6.795 127.989 121.223 -0.048 0.000 2.349 9 L HA 0.647 4.987 4.340 0.000 0.000 0.275 9 L C 0.471 177.319 176.870 -0.037 0.000 1.115 9 L CA -0.214 54.603 54.840 -0.038 0.000 0.820 9 L CB 0.715 42.758 42.059 -0.027 0.000 1.135 9 L HN 0.750 nan 8.230 nan 0.000 0.445 10 R N 1.814 122.291 120.500 -0.038 0.000 2.771 10 R HA 0.944 5.284 4.340 0.000 0.000 0.274 10 R C -0.345 175.932 176.300 -0.038 0.000 0.987 10 R CA -0.397 55.682 56.100 -0.034 0.000 0.908 10 R CB 2.253 32.535 30.300 -0.030 0.000 1.213 10 R HN 0.721 nan 8.270 nan 0.000 0.468 11 G N 1.203 109.984 108.800 -0.033 0.000 2.347 11 G HA2 -0.094 3.866 3.960 0.000 0.000 0.224 11 G HA3 -0.094 3.866 3.960 0.000 0.000 0.224 11 G C -0.757 174.126 174.900 -0.027 0.000 1.318 11 G CA -0.063 45.017 45.100 -0.033 0.000 1.016 11 G HN 0.478 nan 8.290 nan 0.000 0.469 12 D N -0.425 119.960 120.400 -0.025 0.000 2.263 12 D HA 0.182 4.822 4.640 0.000 0.000 0.208 12 D C 1.035 177.319 176.300 -0.026 0.000 0.971 12 D CA 1.343 55.331 54.000 -0.019 0.000 0.867 12 D CB 0.454 41.247 40.800 -0.012 0.000 0.929 12 D HN 0.302 nan 8.370 nan 0.000 0.492 13 V N -0.492 119.401 119.914 -0.035 0.000 3.078 13 V HA 0.469 4.589 4.120 0.000 0.000 0.311 13 V C -0.258 175.814 176.094 -0.037 0.000 1.138 13 V CA -0.739 61.536 62.300 -0.042 0.000 1.007 13 V CB 2.420 34.204 31.823 -0.065 0.000 1.045 13 V HN 0.135 nan 8.190 nan 0.000 0.432 14 S N 1.251 116.929 115.700 -0.035 0.000 2.709 14 S HA 1.043 5.513 4.470 0.000 0.000 0.302 14 S C -0.316 174.265 174.600 -0.031 0.000 1.127 14 S CA -0.110 58.072 58.200 -0.031 0.000 0.905 14 S CB 2.177 65.361 63.200 -0.026 0.000 1.151 14 S HN 2.220 nan 8.310 nan 0.000 0.510 15 G N -0.282 108.498 108.800 -0.034 0.000 2.345 15 G HA2 0.397 4.357 3.960 0.000 0.000 0.310 15 G HA3 0.397 4.357 3.960 0.000 0.000 0.310 15 G C -1.344 173.514 174.900 -0.070 0.000 1.476 15 G CA -0.629 44.447 45.100 -0.040 0.000 0.978 15 G HN 0.894 nan 8.290 nan 0.000 0.656 16 T N 0.418 114.909 114.554 -0.105 0.000 2.786 16 T HA 0.618 4.968 4.350 0.000 0.000 0.283 16 T C -0.182 174.312 174.700 -0.343 0.000 0.992 16 T CA -0.447 61.508 62.100 -0.242 0.000 0.954 16 T CB 1.657 70.362 68.868 -0.273 0.000 0.934 16 T HN 0.795 nan 8.240 nan 0.000 0.440 17 V N 4.420 124.102 119.914 -0.388 0.000 2.459 17 V HA 0.580 4.700 4.120 0.000 0.000 0.295 17 V C -0.758 174.984 176.094 -0.587 0.000 1.029 17 V CA -0.885 61.194 62.300 -0.367 0.000 0.874 17 V CB 1.017 32.745 31.823 -0.158 0.000 0.985 17 V HN 0.777 nan 8.190 nan 0.000 0.438 18 F N 3.810 123.604 119.950 -0.259 0.000 2.458 18 F HA 0.726 5.254 4.527 0.000 0.000 0.330 18 F C -0.352 175.190 175.800 -0.430 0.000 1.082 18 F CA -0.595 57.291 58.000 -0.188 0.000 0.995 18 F CB 1.609 40.565 39.000 -0.073 0.000 1.170 18 F HN 0.289 nan 8.300 nan 0.000 0.478 19 F N 1.104 121.187 119.950 0.222 0.000 2.518 19 F HA 0.393 4.920 4.527 0.001 0.000 0.323 19 F C -0.443 175.428 175.800 0.117 0.000 1.129 19 F CA -0.935 57.146 58.000 0.136 0.000 0.920 19 F CB 1.427 40.473 39.000 0.077 0.000 1.160 19 F HN 0.340 nan 8.300 nan 0.000 0.440 20 D N 2.753 123.294 120.400 0.235 0.000 2.646 20 D HA 0.261 4.901 4.640 0.000 0.000 0.245 20 D C -1.261 175.125 176.300 0.143 0.000 1.099 20 D CA -0.419 53.674 54.000 0.155 0.000 0.849 20 D CB 2.761 43.617 40.800 0.093 0.000 1.448 20 D HN 0.537 nan 8.370 nan 0.000 0.489 21 Q N 1.860 121.738 119.800 0.131 0.000 2.263 21 Q HA 0.082 4.422 4.340 0.000 0.000 0.266 21 Q C 0.106 176.183 176.000 0.128 0.000 1.002 21 Q CA -0.461 55.423 55.803 0.134 0.000 0.790 21 Q CB 2.334 31.166 28.738 0.157 0.000 1.272 21 Q HN 0.268 nan 8.270 nan 0.000 0.435 22 Q N 2.249 122.106 119.800 0.095 0.000 2.020 22 Q HA 0.010 4.350 4.340 0.000 0.000 0.198 22 Q C -0.414 175.624 176.000 0.063 0.000 0.974 22 Q CA 1.880 57.725 55.803 0.070 0.000 0.829 22 Q CB 0.575 29.342 28.738 0.048 0.000 0.894 22 Q HN 0.602 nan 8.270 nan 0.000 0.433 23 D N -1.535 118.900 120.400 0.057 0.000 2.493 23 D HA 0.129 4.769 4.640 0.000 0.000 0.239 23 D C 0.188 176.501 176.300 0.023 0.000 1.049 23 D CA -0.426 53.583 54.000 0.016 0.000 1.008 23 D CB 1.167 41.969 40.800 0.005 0.000 1.398 23 D HN 0.129 nan 8.370 nan 0.000 0.513 24 E N -0.003 120.152 120.200 -0.074 0.000 2.209 24 E HA -0.151 4.199 4.350 0.000 0.000 0.196 24 E C 0.914 177.534 176.600 0.033 0.000 0.993 24 E CA 0.982 57.350 56.400 -0.054 0.000 0.819 24 E CB 0.233 29.848 29.700 -0.142 0.000 0.745 24 E HN 0.179 nan 8.360 nan 0.000 0.477 25 K N 0.852 121.264 120.400 0.019 0.000 2.374 25 K HA 0.063 4.383 4.320 0.000 0.000 0.196 25 K C 0.724 177.348 176.600 0.040 0.000 1.023 25 K CA 0.010 56.314 56.287 0.028 0.000 1.103 25 K CB 0.647 33.155 32.500 0.013 0.000 0.848 25 K HN 0.010 nan 8.250 nan 0.000 0.528 26 S N 1.528 117.259 115.700 0.053 0.000 2.632 26 S HA 0.402 4.872 4.470 0.000 0.000 0.271 26 S C -2.625 172.019 174.600 0.074 0.000 1.260 26 S CA -1.550 56.685 58.200 0.057 0.000 1.010 26 S CB 1.271 64.505 63.200 0.057 0.000 0.965 26 S HN -0.177 nan 8.310 nan 0.000 0.534 27 P HA 0.303 nan 4.420 nan 0.000 0.274 27 P C -0.921 176.440 177.300 0.101 0.000 1.246 27 P CA -0.683 62.465 63.100 0.080 0.000 0.795 27 P CB 0.344 32.084 31.700 0.067 0.000 1.006 28 V N 2.010 121.998 119.914 0.123 0.000 2.498 28 V HA 0.142 4.262 4.120 0.000 0.000 0.279 28 V C 0.242 176.428 176.094 0.154 0.000 1.048 28 V CA -0.367 62.029 62.300 0.161 0.000 0.967 28 V CB 1.349 33.300 31.823 0.213 0.000 0.988 28 V HN 0.205 nan 8.190 nan 0.000 0.473 29 V N 6.048 126.044 119.914 0.137 0.000 2.370 29 V HA 0.357 4.478 4.120 0.000 0.000 0.279 29 V C -0.046 176.094 176.094 0.077 0.000 1.029 29 V CA -0.506 61.851 62.300 0.094 0.000 0.870 29 V CB 1.577 33.437 31.823 0.061 0.000 0.984 29 V HN 0.613 nan 8.190 nan 0.000 0.451 30 V N 4.972 124.906 119.914 0.032 0.000 2.370 30 V HA 0.676 4.796 4.120 0.000 0.000 0.279 30 V C 0.330 176.373 176.094 -0.085 0.000 1.029 30 V CA -0.139 62.099 62.300 -0.105 0.000 0.870 30 V CB 1.277 33.070 31.823 -0.049 0.000 0.984 30 V HN 1.035 nan 8.190 nan 0.000 0.451 31 S N 2.996 118.643 115.700 -0.089 0.000 2.811 31 S HA 1.054 5.524 4.470 0.000 0.000 0.311 31 S C 0.019 174.638 174.600 0.032 0.000 1.152 31 S CA -0.131 58.064 58.200 -0.009 0.000 0.864 31 S CB 2.107 65.328 63.200 0.035 0.000 1.226 31 S HN 2.018 nan 8.310 nan 0.000 0.541 32 G N -0.200 108.652 108.800 0.087 0.000 2.352 32 G HA2 0.291 4.251 3.960 0.000 0.000 0.324 32 G HA3 0.291 4.251 3.960 0.000 0.000 0.324 32 G C -1.514 173.393 174.900 0.011 0.000 1.249 32 G CA -0.374 44.789 45.100 0.105 0.000 1.053 32 G HN 0.961 nan 8.290 nan 0.000 0.492 33 E N -1.805 118.389 120.200 -0.010 0.000 2.366 33 E HA 0.603 4.954 4.350 0.000 0.000 0.278 33 E C -1.114 175.464 176.600 -0.037 0.000 0.923 33 E CA -0.725 55.659 56.400 -0.026 0.000 0.761 33 E CB 2.732 32.431 29.700 -0.002 0.000 1.231 33 E HN 0.674 nan 8.360 nan 0.000 0.443 34 V N 2.717 122.601 119.914 -0.049 0.000 2.656 34 V HA 0.416 4.536 4.120 0.000 0.000 0.307 34 V C -0.948 175.116 176.094 -0.050 0.000 1.051 34 V CA -0.876 61.396 62.300 -0.047 0.000 0.893 34 V CB 1.826 33.616 31.823 -0.054 0.000 0.999 34 V HN 0.632 nan 8.190 nan 0.000 0.426 35 Q N 1.786 121.560 119.800 -0.044 0.000 2.316 35 Q HA 0.710 5.051 4.340 0.000 0.000 0.264 35 Q C 0.728 176.699 176.000 -0.047 0.000 0.987 35 Q CA 0.311 56.091 55.803 -0.039 0.000 0.852 35 Q CB 1.811 30.533 28.738 -0.027 0.000 1.287 35 Q HN 1.146 nan 8.270 nan 0.000 0.448 36 G N 1.425 110.198 108.800 -0.045 0.000 2.163 36 G HA2 -0.215 3.745 3.960 0.000 0.000 0.213 36 G HA3 -0.215 3.745 3.960 0.000 0.000 0.213 36 G C -0.288 174.576 174.900 -0.059 0.000 0.991 36 G CA -0.605 44.470 45.100 -0.041 0.000 0.653 36 G HN 0.446 nan 8.290 nan 0.000 0.518 37 L N 2.584 123.748 121.223 -0.098 0.000 2.410 37 L HA 0.389 4.730 4.340 0.000 0.000 0.273 37 L C 1.615 178.478 176.870 -0.012 0.000 1.152 37 L CA 0.172 54.913 54.840 -0.166 0.000 0.855 37 L CB 0.621 42.483 42.059 -0.329 0.000 1.129 37 L HN 0.399 nan 8.230 nan 0.000 0.463 38 T N 0.587 115.193 114.554 0.087 0.000 2.940 38 T HA 0.033 4.383 4.350 0.000 0.000 0.309 38 T C 0.165 174.995 174.700 0.216 0.000 1.056 38 T CA -0.716 61.474 62.100 0.150 0.000 1.137 38 T CB 0.625 69.590 68.868 0.162 0.000 0.976 38 T HN 0.538 nan 8.240 nan 0.000 0.547 39 K N 1.581 122.048 120.400 0.112 0.000 2.524 39 K HA 0.357 4.677 4.320 0.000 0.000 0.279 39 K C 0.833 177.482 176.600 0.081 0.000 0.993 39 K CA 1.093 57.432 56.287 0.086 0.000 1.030 39 K CB -0.649 31.877 32.500 0.043 0.000 0.891 39 K HN 1.185 nan 8.250 nan 0.000 0.488 40 G N 2.438 111.278 108.800 0.067 0.000 2.384 40 G HA2 -0.141 3.820 3.960 0.000 0.000 0.668 40 G HA3 -0.141 3.820 3.960 0.000 0.000 0.668 40 G C -1.449 173.454 174.900 0.005 0.000 1.280 40 G CA -0.886 44.216 45.100 0.003 0.000 0.992 40 G HN 0.566 nan 8.290 nan 0.000 0.512 41 K N 0.438 120.794 120.400 -0.074 0.000 2.218 41 K HA 0.536 4.857 4.320 0.000 0.000 0.276 41 K C -0.510 175.972 176.600 -0.196 0.000 1.022 41 K CA -0.420 55.840 56.287 -0.046 0.000 0.946 41 K CB 0.636 33.124 32.500 -0.019 0.000 1.000 41 K HN 0.537 nan 8.250 nan 0.000 0.468 42 H N 0.298 119.398 119.070 0.049 0.000 2.689 42 H HA 0.141 4.697 4.556 0.000 0.000 0.346 42 H C 0.016 175.414 175.328 0.116 0.000 1.037 42 H CA -0.873 55.231 56.048 0.093 0.000 1.234 42 H CB 1.847 31.665 29.762 0.092 0.000 1.572 42 H HN 0.877 nan 8.280 nan 0.000 0.524 43 G N 1.928 110.868 108.800 0.233 0.000 2.321 43 G HA2 0.098 4.058 3.960 0.000 0.000 0.237 43 G HA3 0.098 4.058 3.960 0.000 0.000 0.237 43 G C -0.831 174.073 174.900 0.007 0.000 1.282 43 G CA 0.228 45.382 45.100 0.091 0.000 0.886 43 G HN 0.428 nan 8.290 nan 0.000 0.528 44 F N 3.103 122.653 119.950 -0.667 0.000 2.902 44 F HA 0.450 4.978 4.527 0.000 0.000 0.368 44 F C -0.434 175.070 175.800 -0.495 0.000 1.202 44 F CA -0.874 56.907 58.000 -0.365 0.000 1.109 44 F CB 1.050 39.977 39.000 -0.121 0.000 1.418 44 F HN 0.634 nan 8.300 nan 0.000 0.527 45 H N 2.501 121.525 119.070 -0.076 0.000 2.895 45 H HA 0.647 5.203 4.556 0.000 0.000 0.373 45 H C -1.149 174.159 175.328 -0.032 0.000 1.174 45 H CA -1.390 54.590 56.048 -0.114 0.000 1.144 45 H CB 1.962 31.489 29.762 -0.392 0.000 1.793 45 H HN 0.162 nan 8.280 nan 0.000 0.551 46 V N 3.041 123.019 119.914 0.106 0.000 2.432 46 V HA 0.100 4.220 4.120 0.000 0.000 0.271 46 V C 0.301 176.504 176.094 0.182 0.000 1.046 46 V CA -0.311 62.057 62.300 0.113 0.000 0.945 46 V CB -0.112 31.743 31.823 0.054 0.000 0.992 46 V HN 0.734 nan 8.190 nan 0.000 0.471 47 H N 2.701 121.811 119.070 0.068 0.000 2.508 47 H HA 0.242 4.798 4.556 0.000 0.000 0.344 47 H C 0.865 176.160 175.328 -0.055 0.000 1.192 47 H CA -0.484 55.616 56.048 0.087 0.000 1.290 47 H CB 2.172 32.004 29.762 0.117 0.000 1.571 47 H HN 0.711 nan 8.280 nan 0.000 0.555 48 E N 1.357 121.531 120.200 -0.044 0.000 2.072 48 E HA -0.085 4.265 4.350 0.000 0.000 0.191 48 E C -0.473 175.786 176.600 -0.568 0.000 0.985 48 E CA 0.948 57.105 56.400 -0.404 0.000 0.801 48 E CB 0.299 29.550 29.700 -0.748 0.000 0.750 48 E HN 0.245 nan 8.360 nan 0.000 0.452 49 F N -0.821 119.137 119.950 0.013 0.000 2.480 49 F HA 0.413 4.940 4.527 0.000 0.000 0.329 49 F C 0.966 176.741 175.800 -0.042 0.000 1.091 49 F CA -0.756 57.228 58.000 -0.026 0.000 0.972 49 F CB 1.843 40.839 39.000 -0.006 0.000 1.150 49 F HN -0.145 nan 8.300 nan 0.000 0.467 50 G N 1.054 109.929 108.800 0.126 0.000 3.530 50 G HA2 0.032 3.992 3.960 0.000 0.000 0.269 50 G HA3 0.032 3.992 3.960 0.000 0.000 0.269 50 G C -0.610 174.318 174.900 0.045 0.000 1.314 50 G CA -0.110 45.014 45.100 0.040 0.000 1.441 50 G HN 0.495 nan 8.290 nan 0.000 0.595 51 D N 0.352 120.797 120.400 0.076 0.000 2.392 51 D HA 0.123 4.763 4.640 0.000 0.000 0.228 51 D C 0.114 176.421 176.300 0.012 0.000 1.074 51 D CA -0.614 53.404 54.000 0.029 0.000 0.838 51 D CB 1.018 41.822 40.800 0.007 0.000 1.067 51 D HN 0.052 nan 8.370 nan 0.000 0.511 52 N N 1.885 120.581 118.700 -0.007 0.000 2.273 52 N HA -0.022 4.719 4.740 0.000 0.000 0.231 52 N C 1.277 176.776 175.510 -0.019 0.000 1.134 52 N CA 0.141 53.181 53.050 -0.016 0.000 0.856 52 N CB 0.332 38.806 38.487 -0.020 0.000 1.068 52 N HN 0.394 nan 8.380 nan 0.000 0.510 53 T N -3.194 111.348 114.554 -0.020 0.000 2.951 53 T HA -0.042 4.308 4.350 0.000 0.000 0.268 53 T C 0.946 175.634 174.700 -0.020 0.000 1.073 53 T CA 0.798 62.885 62.100 -0.022 0.000 1.134 53 T CB -0.131 68.720 68.868 -0.028 0.000 0.884 53 T HN 0.055 nan 8.240 nan 0.000 0.479 54 N N 1.214 119.903 118.700 -0.018 0.000 2.735 54 N HA 0.402 5.142 4.740 0.000 0.000 0.312 54 N C 0.859 176.359 175.510 -0.017 0.000 1.843 54 N CA 0.486 53.527 53.050 -0.016 0.000 0.945 54 N CB 0.098 38.578 38.487 -0.013 0.000 1.299 54 N HN 0.577 nan 8.380 nan 0.000 0.489 55 G N 0.673 109.460 108.800 -0.022 0.000 2.596 55 G HA2 -0.375 3.585 3.960 0.000 0.000 0.295 55 G HA3 -0.375 3.585 3.960 0.000 0.000 0.295 55 G C 1.005 175.881 174.900 -0.039 0.000 1.240 55 G CA 0.405 45.487 45.100 -0.030 0.000 0.985 55 G HN 0.489 nan 8.290 nan 0.000 0.555 56 c N 0.610 119.176 118.600 -0.057 0.000 2.618 56 c HA 0.286 4.856 4.570 0.000 0.000 0.264 56 c C 2.988 177.036 174.090 -0.071 0.000 1.334 56 c CA 1.373 57.647 56.329 -0.091 0.000 1.731 56 c CB -1.315 41.107 42.510 -0.147 0.000 1.852 56 c HN 0.788 nan 8.230 nan 0.000 0.566 57 T N 1.735 116.271 114.554 -0.030 0.000 2.821 57 T HA -0.126 4.224 4.350 0.000 0.000 0.267 57 T C 1.933 176.652 174.700 0.031 0.000 1.046 57 T CA 1.979 64.081 62.100 0.004 0.000 1.139 57 T CB -0.297 68.575 68.868 0.007 0.000 0.871 57 T HN 0.743 nan 8.240 nan 0.000 0.454 58 S N 1.532 117.244 115.700 0.020 0.000 2.603 58 S HA 0.247 4.717 4.470 0.000 0.000 0.229 58 S C 2.139 176.800 174.600 0.102 0.000 0.972 58 S CA 0.432 58.653 58.200 0.036 0.000 0.935 58 S CB -0.370 62.831 63.200 0.000 0.000 0.769 58 S HN 0.480 nan 8.310 nan 0.000 0.536 59 A N 1.514 124.393 122.820 0.098 0.000 2.172 59 A HA 0.473 4.793 4.320 0.000 0.000 0.216 59 A C 1.621 179.385 177.584 0.299 0.000 1.154 59 A CA 0.737 52.868 52.037 0.158 0.000 0.701 59 A CB -1.296 17.715 19.000 0.018 0.000 0.789 59 A HN 1.383 nan 8.150 nan 0.000 0.465 60 G N -1.624 107.355 108.800 0.297 0.000 2.593 60 G HA2 0.230 4.190 3.960 0.000 0.000 0.237 60 G HA3 0.230 4.190 3.960 0.000 0.000 0.237 60 G C 0.395 175.467 174.900 0.285 0.000 1.312 60 G CA -0.154 45.136 45.100 0.317 0.000 0.896 60 G HN 1.643 nan 8.290 nan 0.000 0.574 61 A N -1.013 121.878 122.820 0.118 0.000 2.249 61 A HA 0.702 5.023 4.320 0.000 0.000 0.281 61 A C 0.564 178.029 177.584 -0.198 0.000 1.127 61 A CA 0.427 52.421 52.037 -0.072 0.000 0.833 61 A CB -0.032 18.854 19.000 -0.190 0.000 1.140 61 A HN 1.077 nan 8.150 nan 0.000 0.502 62 H N -0.912 117.850 119.070 -0.514 0.000 3.001 62 H HA 0.096 4.652 4.556 0.000 0.000 0.334 62 H C -0.332 174.799 175.328 -0.329 0.000 1.034 62 H CA -0.176 55.548 56.048 -0.540 0.000 1.420 62 H CB 0.222 29.723 29.762 -0.435 0.000 1.405 62 H HN 0.499 nan 8.280 nan 0.000 0.593 63 F N 3.455 123.298 119.950 -0.177 0.000 2.593 63 F HA -0.062 4.465 4.527 -0.000 0.000 0.393 63 F C 0.270 175.983 175.800 -0.146 0.000 1.037 63 F CA -0.205 57.688 58.000 -0.178 0.000 1.195 63 F CB -0.069 38.855 39.000 -0.127 0.000 1.034 63 F HN 0.525 nan 8.300 nan 0.000 0.552 64 N N 7.792 126.204 118.700 -0.480 0.000 2.651 64 N HA 0.279 5.020 4.740 0.000 0.000 0.277 64 N C -2.238 173.064 175.510 -0.346 0.000 1.787 64 N CA -1.339 51.473 53.050 -0.397 0.000 0.818 64 N CB 0.518 38.801 38.487 -0.341 0.000 1.316 64 N HN 0.248 nan 8.380 nan 0.000 0.503 65 P HA -0.021 nan 4.420 nan 0.000 0.223 65 P C 0.546 177.754 177.300 -0.152 0.000 1.151 65 P CA 0.926 63.867 63.100 -0.266 0.000 0.787 65 P CB 0.636 32.169 31.700 -0.279 0.000 0.788 66 E N -0.202 119.903 120.200 -0.158 0.000 2.481 66 E HA -0.002 4.348 4.350 0.000 0.000 0.195 66 E C 0.162 176.732 176.600 -0.050 0.000 1.047 66 E CA 0.153 56.502 56.400 -0.085 0.000 0.867 66 E CB -0.353 29.300 29.700 -0.079 0.000 0.858 66 E HN -0.081 nan 8.360 nan 0.000 0.513 67 K N 1.174 121.545 120.400 -0.047 0.000 3.244 67 K HA -0.170 4.150 4.320 0.000 0.000 0.270 67 K C -0.664 175.946 176.600 0.016 0.000 1.016 67 K CA 0.556 56.836 56.287 -0.013 0.000 0.754 67 K CB -1.839 30.651 32.500 -0.016 0.000 1.326 67 K HN 0.219 nan 8.250 nan 0.000 0.465 68 Q N 0.152 119.986 119.800 0.057 0.000 2.240 68 Q HA 0.351 4.691 4.340 0.000 0.000 0.260 68 Q C 0.167 176.198 176.000 0.052 0.000 1.018 68 Q CA -0.778 55.041 55.803 0.026 0.000 0.898 68 Q CB 1.294 30.016 28.738 -0.027 0.000 1.301 68 Q HN 0.077 nan 8.270 nan 0.000 0.469 69 D N 0.292 120.659 120.400 -0.055 0.000 2.371 69 D HA 0.074 4.714 4.640 0.000 0.000 0.242 69 D C -0.213 175.817 176.300 -0.451 0.000 1.218 69 D CA 0.022 53.958 54.000 -0.107 0.000 0.945 69 D CB 0.334 41.093 40.800 -0.069 0.000 1.137 69 D HN 0.347 nan 8.370 nan 0.000 0.464 70 H N -1.177 117.559 119.070 -0.557 0.000 2.732 70 H HA 0.480 5.036 4.556 0.000 0.000 0.351 70 H C 0.273 175.426 175.328 -0.290 0.000 1.090 70 H CA 0.468 56.142 56.048 -0.623 0.000 1.431 70 H CB 0.427 30.060 29.762 -0.215 0.000 1.447 70 H HN 0.346 nan 8.280 nan 0.000 0.582 71 G N 1.855 110.143 108.800 -0.854 0.000 2.870 71 G HA2 0.501 4.461 3.960 0.000 0.000 0.299 71 G HA3 0.501 4.461 3.960 0.000 0.000 0.299 71 G C -0.375 174.202 174.900 -0.538 0.000 1.324 71 G CA -0.544 44.238 45.100 -0.531 0.000 0.808 71 G HN 0.895 nan 8.290 nan 0.000 0.535 72 G N -0.968 107.692 108.800 -0.234 0.000 2.547 72 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 72 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 72 G C -1.338 173.511 174.900 -0.085 0.000 1.211 72 G CA -0.924 44.106 45.100 -0.116 0.000 0.950 72 G HN 0.295 nan 8.290 nan 0.000 0.504 73 P HA -0.154 nan 4.420 nan 0.000 0.217 73 P C 1.857 179.150 177.300 -0.012 0.000 1.151 73 P CA 2.200 65.301 63.100 0.001 0.000 0.849 73 P CB 0.194 31.913 31.700 0.032 0.000 0.787 74 S N -3.360 112.330 115.700 -0.017 0.000 2.540 74 S HA 0.186 4.656 4.470 0.000 0.000 0.218 74 S C 0.771 175.352 174.600 -0.031 0.000 0.977 74 S CA -0.404 57.786 58.200 -0.017 0.000 0.918 74 S CB -0.657 62.538 63.200 -0.008 0.000 0.806 74 S HN -0.099 nan 8.310 nan 0.000 0.496 75 S N 1.710 117.379 115.700 -0.051 0.000 2.572 75 S HA 0.537 5.007 4.470 0.000 0.000 0.279 75 S C 1.513 176.077 174.600 -0.060 0.000 1.341 75 S CA -0.029 58.133 58.200 -0.063 0.000 1.043 75 S CB 1.032 64.172 63.200 -0.100 0.000 0.887 75 S HN 0.596 nan 8.310 nan 0.000 0.516 76 A N 2.818 125.607 122.820 -0.051 0.000 1.930 76 A HA 0.097 4.417 4.320 0.000 0.000 0.217 76 A C 0.753 178.302 177.584 -0.058 0.000 1.175 76 A CA 0.876 52.886 52.037 -0.045 0.000 0.627 76 A CB -0.140 18.839 19.000 -0.035 0.000 0.815 76 A HN 0.583 nan 8.150 nan 0.000 0.443 77 V N 1.446 121.315 119.914 -0.076 0.000 2.347 77 V HA 0.568 4.688 4.120 0.000 0.000 0.280 77 V C -0.068 175.934 176.094 -0.154 0.000 1.021 77 V CA -0.497 61.745 62.300 -0.096 0.000 0.847 77 V CB 0.655 32.427 31.823 -0.085 0.000 0.990 77 V HN 0.764 nan 8.190 nan 0.000 0.444 78 R N 2.231 122.630 120.500 -0.169 0.000 2.716 78 R HA 0.591 4.931 4.340 0.000 0.000 0.271 78 R C -1.148 175.037 176.300 -0.192 0.000 1.028 78 R CA -1.088 54.860 56.100 -0.252 0.000 0.883 78 R CB 1.330 31.517 30.300 -0.189 0.000 1.250 78 R HN 0.638 nan 8.270 nan 0.000 0.465 79 H N -0.328 118.691 119.070 -0.085 0.000 2.551 79 H HA 0.131 4.687 4.556 0.000 0.000 0.358 79 H C 1.025 176.289 175.328 -0.107 0.000 1.151 79 H CA -0.656 55.341 56.048 -0.084 0.000 1.374 79 H CB 1.639 31.401 29.762 -0.001 0.000 1.473 79 H HN 0.267 nan 8.280 nan 0.000 0.574 80 V N 2.143 122.020 119.914 -0.061 0.000 2.392 80 V HA -0.197 3.923 4.120 0.000 0.000 0.249 80 V C 2.177 178.296 176.094 0.041 0.000 1.059 80 V CA 2.375 64.615 62.300 -0.100 0.000 1.051 80 V CB -0.612 31.004 31.823 -0.346 0.000 0.658 80 V HN 1.059 nan 8.190 nan 0.000 0.455 81 G N -0.751 108.105 108.800 0.093 0.000 3.181 81 G HA2 -0.024 3.936 3.960 0.000 0.000 0.219 81 G HA3 -0.024 3.936 3.960 0.000 0.000 0.219 81 G C 0.000 174.976 174.900 0.126 0.000 1.182 81 G CA -0.174 45.022 45.100 0.160 0.000 0.791 81 G HN 0.419 nan 8.290 nan 0.000 0.537 82 D N 0.958 121.428 120.400 0.118 0.000 2.435 82 D HA 0.203 4.843 4.640 0.000 0.000 0.230 82 D C 1.178 177.568 176.300 0.151 0.000 1.215 82 D CA -0.039 54.037 54.000 0.127 0.000 0.947 82 D CB 1.132 41.916 40.800 -0.028 0.000 1.048 82 D HN 0.148 nan 8.370 nan 0.000 0.512 83 L N 1.066 122.426 121.223 0.229 0.000 2.700 83 L HA 0.248 4.588 4.340 0.000 0.000 0.234 83 L C 1.604 178.608 176.870 0.224 0.000 1.156 83 L CA -0.258 54.723 54.840 0.234 0.000 0.946 83 L CB -0.251 42.010 42.059 0.338 0.000 1.216 83 L HN 0.506 nan 8.230 nan 0.000 0.493 84 G N 1.374 110.302 108.800 0.214 0.000 2.536 84 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 84 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 84 G C -0.258 174.730 174.900 0.147 0.000 1.152 84 G CA -0.003 45.200 45.100 0.171 0.000 0.970 84 G HN 0.446 nan 8.290 nan 0.000 0.549 85 N N 0.385 119.143 118.700 0.096 0.000 2.269 85 N HA 0.631 5.371 4.740 0.000 0.000 0.304 85 N C -0.003 175.496 175.510 -0.019 0.000 1.072 85 N CA -0.275 52.815 53.050 0.067 0.000 0.802 85 N CB 2.032 40.553 38.487 0.057 0.000 1.348 85 N HN 0.859 nan 8.380 nan 0.000 0.484 86 I N -1.987 118.545 120.570 -0.063 0.000 2.437 86 I HA 0.535 4.705 4.170 0.000 0.000 0.298 86 I C -0.414 175.695 176.117 -0.012 0.000 0.984 86 I CA -0.604 60.602 61.300 -0.158 0.000 1.214 86 I CB 1.747 39.509 38.000 -0.396 0.000 1.365 86 I HN 0.465 nan 8.210 nan 0.000 0.469 87 E N 4.675 124.862 120.200 -0.022 0.000 2.155 87 E HA 0.588 4.938 4.350 0.000 0.000 0.264 87 E C -0.855 175.763 176.600 0.030 0.000 0.886 87 E CA -1.014 55.404 56.400 0.030 0.000 0.752 87 E CB 1.723 31.427 29.700 0.007 0.000 1.133 87 E HN 0.893 nan 8.360 nan 0.000 0.414 88 A N 5.852 128.726 122.820 0.090 0.000 2.395 88 A HA 0.124 4.444 4.320 0.000 0.000 0.286 88 A C 0.890 178.496 177.584 0.038 0.000 1.193 88 A CA -0.179 51.892 52.037 0.057 0.000 0.852 88 A CB -0.122 18.934 19.000 0.093 0.000 1.118 88 A HN 0.982 nan 8.150 nan 0.000 0.524 89 I N 1.615 122.193 120.570 0.013 0.000 2.353 89 I HA -0.073 4.097 4.170 0.000 0.000 0.248 89 I C 1.033 177.156 176.117 0.010 0.000 1.119 89 I CA 1.192 62.496 61.300 0.008 0.000 1.417 89 I CB -0.029 37.969 38.000 -0.002 0.000 1.078 89 I HN 0.837 nan 8.210 nan 0.000 0.421 90 E N 0.066 120.272 120.200 0.010 0.000 2.299 90 E HA 0.295 4.645 4.350 0.000 0.000 0.260 90 E C -1.148 175.462 176.600 0.016 0.000 0.944 90 E CA -0.964 55.442 56.400 0.010 0.000 0.815 90 E CB 0.934 30.636 29.700 0.003 0.000 1.252 90 E HN -0.012 nan 8.360 nan 0.000 0.418 91 D N 0.459 120.869 120.400 0.015 0.000 2.264 91 D HA 0.088 4.728 4.640 0.000 0.000 0.250 91 D C -0.213 176.094 176.300 0.010 0.000 1.113 91 D CA -0.006 54.006 54.000 0.019 0.000 0.871 91 D CB 1.414 42.226 40.800 0.019 0.000 1.167 91 D HN 0.515 nan 8.370 nan 0.000 0.447 92 S N 0.736 116.441 115.700 0.009 0.000 3.420 92 S HA -0.180 4.290 4.470 0.000 0.000 0.367 92 S C 0.813 175.408 174.600 -0.009 0.000 1.063 92 S CA 0.783 58.981 58.200 -0.003 0.000 1.073 92 S CB -0.801 62.400 63.200 0.001 0.000 0.905 92 S HN 0.741 nan 8.310 nan 0.000 0.485 93 G N -0.398 108.396 108.800 -0.010 0.000 3.075 93 G HA2 0.584 4.545 3.960 0.000 0.000 0.156 93 G HA3 0.584 4.545 3.960 0.000 0.000 0.156 93 G C -0.389 174.499 174.900 -0.020 0.000 1.403 93 G CA 0.227 45.320 45.100 -0.012 0.000 1.033 93 G HN 0.806 nan 8.290 nan 0.000 0.589 94 V N 0.698 120.600 119.914 -0.019 0.000 2.376 94 V HA 0.607 4.727 4.120 0.000 0.000 0.287 94 V C -0.677 175.399 176.094 -0.030 0.000 1.015 94 V CA -0.450 61.836 62.300 -0.024 0.000 0.834 94 V CB 1.226 33.039 31.823 -0.017 0.000 1.001 94 V HN 0.573 nan 8.190 nan 0.000 0.428 95 T N 7.024 121.552 114.554 -0.044 0.000 2.743 95 T HA 0.339 4.689 4.350 0.000 0.000 0.292 95 T C -0.167 174.491 174.700 -0.070 0.000 0.972 95 T CA -0.244 61.822 62.100 -0.057 0.000 0.967 95 T CB 0.912 69.737 68.868 -0.072 0.000 0.926 95 T HN 0.750 nan 8.240 nan 0.000 0.459 96 K N 2.648 123.010 120.400 -0.064 0.000 2.326 96 K HA 0.379 4.699 4.320 0.000 0.000 0.275 96 K C -0.739 175.793 176.600 -0.114 0.000 1.018 96 K CA -0.352 55.894 56.287 -0.068 0.000 0.962 96 K CB 0.476 32.947 32.500 -0.049 0.000 0.953 96 K HN 0.309 nan 8.250 nan 0.000 0.475 97 V N 3.135 122.974 119.914 -0.125 0.000 2.384 97 V HA 0.301 4.421 4.120 0.000 0.000 0.287 97 V C -0.613 175.404 176.094 -0.128 0.000 1.020 97 V CA -0.503 61.679 62.300 -0.196 0.000 0.850 97 V CB 1.395 33.063 31.823 -0.260 0.000 0.987 97 V HN 0.764 nan 8.190 nan 0.000 0.436 98 S N 6.157 121.783 115.700 -0.123 0.000 2.775 98 S HA 0.752 5.222 4.470 0.000 0.000 0.277 98 S C -1.038 173.530 174.600 -0.053 0.000 1.156 98 S CA -0.345 57.814 58.200 -0.069 0.000 1.081 98 S CB 0.345 63.516 63.200 -0.047 0.000 1.054 98 S HN 0.563 nan 8.310 nan 0.000 0.482 99 I N 3.476 124.032 120.570 -0.023 0.000 2.656 99 I HA 0.437 4.607 4.170 0.000 0.000 0.292 99 I C -0.543 175.604 176.117 0.051 0.000 1.144 99 I CA -0.521 60.791 61.300 0.021 0.000 1.038 99 I CB 2.398 40.436 38.000 0.063 0.000 1.244 99 I HN 0.483 nan 8.210 nan 0.000 0.420 100 Q N 4.470 124.303 119.800 0.055 0.000 2.330 100 Q HA 0.482 4.822 4.340 0.000 0.000 0.269 100 Q C -1.852 174.194 176.000 0.077 0.000 1.022 100 Q CA -0.575 55.268 55.803 0.067 0.000 0.796 100 Q CB 2.328 31.094 28.738 0.048 0.000 1.271 100 Q HN 0.639 nan 8.270 nan 0.000 0.450 101 D N 0.810 121.269 120.400 0.099 0.000 2.879 101 D HA 0.315 4.955 4.640 0.000 0.000 0.236 101 D C -0.384 175.968 176.300 0.088 0.000 1.171 101 D CA -0.376 53.681 54.000 0.095 0.000 0.868 101 D CB 1.967 42.841 40.800 0.123 0.000 1.598 101 D HN 0.426 nan 8.370 nan 0.000 0.497 102 S N 1.506 117.245 115.700 0.066 0.000 2.535 102 S HA -0.016 4.455 4.470 0.000 0.000 0.214 102 S C 1.425 176.058 174.600 0.055 0.000 0.980 102 S CA -0.052 58.183 58.200 0.058 0.000 0.907 102 S CB 0.253 63.478 63.200 0.041 0.000 0.790 102 S HN 0.495 nan 8.310 nan 0.000 0.510 103 Q N 1.252 121.086 119.800 0.056 0.000 2.107 103 Q HA 0.175 4.515 4.340 0.000 0.000 0.195 103 Q C 1.224 177.266 176.000 0.070 0.000 0.964 103 Q CA 0.410 56.240 55.803 0.044 0.000 0.833 103 Q CB -0.441 28.311 28.738 0.024 0.000 0.910 103 Q HN 0.661 nan 8.270 nan 0.000 0.465 104 I N -0.811 119.819 120.570 0.100 0.000 2.892 104 I HA 0.210 4.380 4.170 0.000 0.000 0.287 104 I C 0.247 176.428 176.117 0.107 0.000 1.205 104 I CA -0.053 61.324 61.300 0.128 0.000 1.409 104 I CB 0.754 38.835 38.000 0.135 0.000 1.367 104 I HN -0.132 nan 8.210 nan 0.000 0.597 105 S N 3.481 119.235 115.700 0.089 0.000 2.638 105 S HA 0.588 5.058 4.470 0.000 0.000 0.274 105 S C -0.070 174.517 174.600 -0.023 0.000 1.157 105 S CA -0.922 57.321 58.200 0.072 0.000 0.826 105 S CB 1.625 64.890 63.200 0.108 0.000 1.139 105 S HN 0.720 nan 8.310 nan 0.000 0.474 106 L N 2.340 123.506 121.223 -0.094 0.000 2.728 106 L HA 0.452 4.792 4.340 0.000 0.000 0.238 106 L C -0.097 176.422 176.870 -0.585 0.000 1.143 106 L CA -0.066 54.575 54.840 -0.332 0.000 0.937 106 L CB -0.126 41.718 42.059 -0.359 0.000 1.225 106 L HN 0.552 nan 8.230 nan 0.000 0.507 107 H N -0.860 118.217 119.070 0.012 0.000 2.985 107 H HA 0.559 5.115 4.556 0.000 0.000 0.360 107 H C 0.297 175.640 175.328 0.025 0.000 1.221 107 H CA -0.046 56.010 56.048 0.015 0.000 1.121 107 H CB 1.809 31.583 29.762 0.019 0.000 1.854 107 H HN 0.054 nan 8.280 nan 0.000 0.551 108 G N 0.916 109.808 108.800 0.152 0.000 2.645 108 G HA2 -0.246 3.715 3.960 0.000 0.000 0.239 108 G HA3 -0.246 3.715 3.960 0.000 0.000 0.239 108 G C -1.750 173.205 174.900 0.092 0.000 1.331 108 G CA -0.121 45.041 45.100 0.103 0.000 0.890 108 G HN 0.494 nan 8.290 nan 0.000 0.572 109 P HA -0.036 nan 4.420 nan 0.000 0.216 109 P C 1.310 178.723 177.300 0.188 0.000 1.150 109 P CA 1.672 64.836 63.100 0.106 0.000 0.843 109 P CB -0.082 31.659 31.700 0.068 0.000 0.787 110 N N -1.420 117.385 118.700 0.174 0.000 2.314 110 N HA 0.030 4.770 4.740 0.000 0.000 0.200 110 N C 0.079 175.761 175.510 0.286 0.000 1.135 110 N CA 0.195 53.409 53.050 0.273 0.000 0.835 110 N CB -0.451 38.120 38.487 0.139 0.000 0.989 110 N HN -0.002 nan 8.380 nan 0.000 0.478 111 S N 0.740 116.517 115.700 0.129 0.000 2.537 111 S HA 0.103 4.573 4.470 0.000 0.000 0.286 111 S C 1.390 175.863 174.600 -0.213 0.000 1.299 111 S CA -0.459 57.720 58.200 -0.036 0.000 1.067 111 S CB 0.208 63.368 63.200 -0.065 0.000 0.864 111 S HN 0.357 nan 8.310 nan 0.000 0.494 112 I N 3.178 123.589 120.570 -0.264 0.000 3.956 112 I HA 0.376 4.546 4.170 0.000 0.000 0.333 112 I C -0.127 175.757 176.117 -0.388 0.000 1.302 112 I CA -0.531 60.519 61.300 -0.417 0.000 1.122 112 I CB 0.028 37.800 38.000 -0.380 0.000 1.013 112 I HN 0.377 nan 8.210 nan 0.000 0.405 113 I N 3.926 124.315 120.570 -0.301 0.000 2.668 113 I HA 0.089 4.259 4.170 0.000 0.000 0.285 113 I C 1.534 177.529 176.117 -0.203 0.000 1.168 113 I CA 1.380 62.542 61.300 -0.230 0.000 1.424 113 I CB -0.361 37.534 38.000 -0.174 0.000 1.377 113 I HN 0.628 nan 8.210 nan 0.000 0.560 114 G N 6.182 114.882 108.800 -0.166 0.000 2.176 114 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 114 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 114 G C 0.635 175.455 174.900 -0.134 0.000 0.979 114 G CA -0.114 44.913 45.100 -0.121 0.000 0.641 114 G HN 0.586 nan 8.290 nan 0.000 0.530 115 R N -0.586 119.790 120.500 -0.208 0.000 2.740 115 R HA 0.731 5.071 4.340 0.000 0.000 0.223 115 R C -0.486 175.731 176.300 -0.139 0.000 1.362 115 R CA -0.203 55.771 56.100 -0.211 0.000 1.069 115 R CB 0.514 30.578 30.300 -0.393 0.000 1.739 115 R HN 0.125 nan 8.270 nan 0.000 0.533 116 T N 1.523 116.022 114.554 -0.092 0.000 2.812 116 T HA 0.297 4.648 4.350 0.000 0.000 0.282 116 T C -1.038 173.643 174.700 -0.032 0.000 0.990 116 T CA -0.641 61.429 62.100 -0.051 0.000 0.960 116 T CB 1.343 70.197 68.868 -0.024 0.000 0.948 116 T HN 0.179 nan 8.240 nan 0.000 0.438 117 L N 5.008 126.197 121.223 -0.057 0.000 2.290 117 L HA 0.669 5.009 4.340 0.000 0.000 0.284 117 L C -0.928 175.872 176.870 -0.116 0.000 1.078 117 L CA -0.071 54.721 54.840 -0.081 0.000 0.815 117 L CB 0.631 42.660 42.059 -0.050 0.000 1.162 117 L HN 0.439 nan 8.230 nan 0.000 0.435 118 V N 5.788 125.630 119.914 -0.121 0.000 2.540 118 V HA 0.478 4.598 4.120 0.000 0.000 0.302 118 V C -0.388 175.638 176.094 -0.115 0.000 1.035 118 V CA -0.776 61.414 62.300 -0.183 0.000 0.873 118 V CB 1.971 33.544 31.823 -0.416 0.000 0.992 118 V HN 0.516 nan 8.190 nan 0.000 0.428 119 V N 4.539 124.396 119.914 -0.094 0.000 2.481 119 V HA 0.463 4.583 4.120 0.000 0.000 0.286 119 V C -0.087 175.991 176.094 -0.026 0.000 1.042 119 V CA -0.568 61.770 62.300 0.063 0.000 0.928 119 V CB 1.198 33.078 31.823 0.094 0.000 0.986 119 V HN 0.799 nan 8.190 nan 0.000 0.462 120 H N 2.385 121.559 119.070 0.175 0.000 2.567 120 H HA 0.445 5.001 4.556 0.000 0.000 0.345 120 H C 0.938 176.437 175.328 0.285 0.000 1.169 120 H CA -0.076 56.096 56.048 0.207 0.000 1.227 120 H CB 2.309 32.220 29.762 0.249 0.000 1.607 120 H HN 0.676 nan 8.280 nan 0.000 0.534 121 A N 1.907 124.926 122.820 0.333 0.000 1.969 121 A HA -0.080 4.241 4.320 0.000 0.000 0.218 121 A C 0.347 178.048 177.584 0.195 0.000 1.169 121 A CA 1.251 53.457 52.037 0.281 0.000 0.635 121 A CB 0.069 19.171 19.000 0.169 0.000 0.810 121 A HN 0.622 nan 8.150 nan 0.000 0.445 122 D N -1.887 118.595 120.400 0.137 0.000 2.450 122 D HA 0.478 5.118 4.640 0.000 0.000 0.238 122 D C -3.011 173.277 176.300 -0.019 0.000 1.020 122 D CA -1.834 52.159 54.000 -0.011 0.000 1.010 122 D CB 0.581 41.397 40.800 0.027 0.000 1.342 122 D HN -0.157 nan 8.370 nan 0.000 0.530 123 P HA 0.052 nan 4.420 nan 0.000 0.268 123 P C -0.409 176.927 177.300 0.061 0.000 1.205 123 P CA -0.058 63.037 63.100 -0.009 0.000 0.771 123 P CB 0.474 32.157 31.700 -0.029 0.000 0.858 124 D N 2.217 122.686 120.400 0.115 0.000 2.317 124 D HA -0.002 4.638 4.640 0.000 0.000 0.252 124 D C 0.429 176.821 176.300 0.155 0.000 1.174 124 D CA -0.179 53.934 54.000 0.188 0.000 0.866 124 D CB 0.441 41.437 40.800 0.327 0.000 1.127 124 D HN 0.313 nan 8.370 nan 0.000 0.467 125 D N 3.890 124.377 120.400 0.146 0.000 2.336 125 D HA -0.058 4.582 4.640 0.000 0.000 0.229 125 D C 1.238 177.615 176.300 0.128 0.000 1.061 125 D CA -0.106 53.960 54.000 0.111 0.000 0.875 125 D CB -0.533 40.319 40.800 0.086 0.000 0.904 125 D HN 0.572 nan 8.370 nan 0.000 0.525 126 L N -1.522 119.816 121.223 0.191 0.000 4.232 126 L HA -0.233 4.107 4.340 0.000 0.000 0.415 126 L C 1.352 178.255 176.870 0.056 0.000 1.168 126 L CA 0.205 55.104 54.840 0.098 0.000 0.966 126 L CB -2.146 39.935 42.059 0.037 0.000 2.052 126 L HN 0.413 nan 8.230 nan 0.000 0.887 127 G N -0.667 108.253 108.800 0.200 0.000 2.162 127 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 127 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 127 G C 0.444 175.389 174.900 0.076 0.000 0.976 127 G CA 0.434 45.622 45.100 0.147 0.000 0.655 127 G HN 0.406 nan 8.290 nan 0.000 0.533 128 L N 0.147 121.414 121.223 0.074 0.000 2.766 128 L HA 0.354 4.695 4.340 0.000 0.000 0.242 128 L C 2.538 179.445 176.870 0.060 0.000 1.136 128 L CA 0.648 55.518 54.840 0.050 0.000 0.933 128 L CB 0.279 42.356 42.059 0.031 0.000 1.241 128 L HN 0.208 nan 8.230 nan 0.000 0.522 129 G N -0.195 108.659 108.800 0.090 0.000 2.559 129 G HA2 0.095 4.056 3.960 0.000 0.000 0.216 129 G HA3 0.095 4.056 3.960 0.000 0.000 0.216 129 G C 1.352 176.310 174.900 0.098 0.000 1.126 129 G CA 0.656 45.806 45.100 0.083 0.000 0.778 129 G HN 0.476 nan 8.290 nan 0.000 0.543 130 G N -0.257 108.615 108.800 0.120 0.000 2.136 130 G HA2 -0.231 3.730 3.960 0.000 0.000 0.242 130 G HA3 -0.231 3.730 3.960 0.000 0.000 0.242 130 G C 0.229 175.220 174.900 0.151 0.000 0.989 130 G CA 0.649 45.809 45.100 0.099 0.000 0.682 130 G HN 1.194 nan 8.290 nan 0.000 0.522 131 H N -1.943 117.131 119.070 0.006 0.000 2.869 131 H HA 0.666 5.223 4.556 0.000 0.000 0.342 131 H C 0.793 176.122 175.328 0.001 0.000 1.250 131 H CA -0.291 55.759 56.048 0.003 0.000 1.217 131 H CB 0.675 30.439 29.762 0.004 0.000 1.917 131 H HN -0.095 nan 8.280 nan 0.000 0.586 132 E N 0.367 120.269 120.200 -0.496 0.000 2.153 132 E HA -0.032 4.318 4.350 0.000 0.000 0.194 132 E C 1.983 178.285 176.600 -0.496 0.000 0.988 132 E CA 0.731 56.895 56.400 -0.394 0.000 0.811 132 E CB 0.077 29.654 29.700 -0.205 0.000 0.746 132 E HN 0.581 nan 8.360 nan 0.000 0.466 133 L N 0.069 120.731 121.223 -0.934 0.000 2.558 133 L HA 0.043 4.383 4.340 0.000 0.000 0.225 133 L C 2.394 179.132 176.870 -0.220 0.000 1.128 133 L CA 0.035 54.621 54.840 -0.424 0.000 0.868 133 L CB -0.126 41.849 42.059 -0.140 0.000 1.006 133 L HN -0.008 nan 8.230 nan 0.000 0.454 134 S N 0.419 115.985 115.700 -0.223 0.000 2.359 134 S HA -0.156 4.314 4.470 0.000 0.000 0.224 134 S C 1.908 176.534 174.600 0.044 0.000 1.035 134 S CA 1.419 59.658 58.200 0.064 0.000 1.018 134 S CB 0.049 63.338 63.200 0.149 0.000 0.876 134 S HN 0.258 nan 8.310 nan 0.000 0.448 135 K N 0.869 121.262 120.400 -0.011 0.000 2.487 135 K HA 0.090 4.410 4.320 0.000 0.000 0.192 135 K C 1.673 178.289 176.600 0.027 0.000 1.027 135 K CA 0.982 57.280 56.287 0.019 0.000 1.054 135 K CB -0.030 32.462 32.500 -0.013 0.000 0.824 135 K HN 0.744 nan 8.250 nan 0.000 0.510 136 T N -3.980 110.552 114.554 -0.035 0.000 3.098 136 T HA -0.029 4.321 4.350 0.000 0.000 0.246 136 T C 1.752 176.297 174.700 -0.258 0.000 0.983 136 T CA 0.654 62.725 62.100 -0.049 0.000 1.094 136 T CB 0.073 68.880 68.868 -0.100 0.000 1.035 136 T HN 0.084 nan 8.240 nan 0.000 0.456 137 T N -1.987 112.330 114.554 -0.396 0.000 3.004 137 T HA 0.492 4.843 4.350 0.000 0.000 0.266 137 T C 1.817 176.143 174.700 -0.623 0.000 0.986 137 T CA 0.793 62.560 62.100 -0.554 0.000 0.902 137 T CB -0.005 68.693 68.868 -0.282 0.000 1.118 137 T HN 1.157 nan 8.240 nan 0.000 0.522 138 G N 2.416 110.890 108.800 -0.544 0.000 2.168 138 G HA2 -0.368 3.592 3.960 0.000 0.000 0.257 138 G HA3 -0.368 3.592 3.960 0.000 0.000 0.257 138 G C 0.403 175.329 174.900 0.043 0.000 0.997 138 G CA 0.446 45.471 45.100 -0.125 0.000 0.708 138 G HN 0.945 nan 8.290 nan 0.000 0.520 139 N N -1.891 116.853 118.700 0.073 0.000 2.721 139 N HA -0.193 4.547 4.740 0.000 0.000 0.249 139 N C 1.404 176.953 175.510 0.065 0.000 1.072 139 N CA 2.031 55.162 53.050 0.135 0.000 0.710 139 N CB -1.184 37.399 38.487 0.161 0.000 0.993 139 N HN 1.617 nan 8.380 nan 0.000 0.547 140 A N -0.591 122.251 122.820 0.036 0.000 2.208 140 A HA 0.499 4.819 4.320 0.000 0.000 0.209 140 A C 1.722 179.408 177.584 0.169 0.000 1.161 140 A CA 1.415 53.496 52.037 0.073 0.000 0.782 140 A CB -0.447 18.567 19.000 0.024 0.000 0.816 140 A HN 1.475 nan 8.150 nan 0.000 0.477 141 G N -1.304 107.596 108.800 0.168 0.000 2.562 141 G HA2 0.146 4.106 3.960 0.000 0.000 0.250 141 G HA3 0.146 4.106 3.960 0.000 0.000 0.250 141 G C 0.612 175.699 174.900 0.311 0.000 1.269 141 G CA -0.199 45.021 45.100 0.199 0.000 0.919 141 G HN 1.504 nan 8.290 nan 0.000 0.574 142 G N -0.426 108.499 108.800 0.207 0.000 2.614 142 G HA2 0.477 4.437 3.960 0.000 0.000 0.239 142 G HA3 0.477 4.437 3.960 0.000 0.000 0.239 142 G C 0.293 175.250 174.900 0.096 0.000 1.240 142 G CA 0.050 45.237 45.100 0.146 0.000 0.842 142 G HN 0.743 nan 8.290 nan 0.000 0.584 143 R N 1.154 121.633 120.500 -0.035 0.000 2.230 143 R HA 0.218 4.558 4.340 0.000 0.000 0.337 143 R C 1.150 177.379 176.300 -0.119 0.000 1.063 143 R CA -0.340 55.627 56.100 -0.221 0.000 0.935 143 R CB 0.866 31.004 30.300 -0.271 0.000 1.121 143 R HN 0.672 nan 8.270 nan 0.000 0.486 144 I N -1.349 119.167 120.570 -0.090 0.000 3.226 144 I HA 0.346 4.516 4.170 0.000 0.000 0.277 144 I C 0.473 176.554 176.117 -0.059 0.000 1.243 144 I CA 0.107 61.382 61.300 -0.042 0.000 1.459 144 I CB 0.478 38.477 38.000 -0.000 0.000 1.093 144 I HN 0.355 nan 8.210 nan 0.000 0.453 145 A N 0.694 123.461 122.820 -0.089 0.000 2.594 145 A HA 0.711 5.031 4.320 0.000 0.000 0.296 145 A C -0.762 176.760 177.584 -0.103 0.000 1.061 145 A CA -0.202 51.789 52.037 -0.076 0.000 0.689 145 A CB 0.901 19.871 19.000 -0.051 0.000 1.280 145 A HN 0.570 nan 8.150 nan 0.000 0.406 146 c N -0.695 117.852 118.600 -0.088 0.000 3.321 146 c HA 1.063 5.633 4.570 0.000 0.000 0.329 146 c C 0.066 174.117 174.090 -0.065 0.000 1.394 146 c CA -0.111 56.160 56.329 -0.095 0.000 1.291 146 c CB 1.223 43.654 42.510 -0.131 0.000 1.606 146 c HN 2.571 nan 8.230 nan 0.000 0.463 147 G N -0.096 108.669 108.800 -0.059 0.000 2.667 147 G HA2 0.603 4.563 3.960 0.000 0.000 0.294 147 G HA3 0.603 4.563 3.960 0.000 0.000 0.294 147 G C -1.520 173.354 174.900 -0.042 0.000 1.467 147 G CA -0.432 44.642 45.100 -0.044 0.000 0.852 147 G HN 1.342 nan 8.290 nan 0.000 0.521 148 V N 1.365 121.255 119.914 -0.039 0.000 2.614 148 V HA 0.272 4.392 4.120 0.000 0.000 0.291 148 V C 0.617 176.680 176.094 -0.052 0.000 1.049 148 V CA -0.197 62.075 62.300 -0.047 0.000 1.038 148 V CB 1.216 33.016 31.823 -0.038 0.000 0.980 148 V HN 0.539 nan 8.190 nan 0.000 0.481 149 I N 4.225 124.742 120.570 -0.088 0.000 2.322 149 I HA 0.455 4.626 4.170 0.000 0.000 0.292 149 I C 0.936 176.995 176.117 -0.098 0.000 1.060 149 I CA 0.511 61.744 61.300 -0.112 0.000 1.309 149 I CB 0.602 38.441 38.000 -0.269 0.000 1.415 149 I HN 0.746 nan 8.210 nan 0.000 0.492 150 G N 6.323 115.095 108.800 -0.047 0.000 2.454 150 G HA2 0.663 4.623 3.960 0.000 0.000 0.329 150 G HA3 0.663 4.623 3.960 0.000 0.000 0.329 150 G C -0.535 174.358 174.900 -0.011 0.000 1.177 150 G CA -0.882 44.199 45.100 -0.032 0.000 0.951 150 G HN 0.416 nan 8.290 nan 0.000 0.485 151 L N 0.848 122.062 121.223 -0.014 0.000 2.499 151 L HA 0.393 4.733 4.340 0.000 0.000 0.273 151 L C 0.959 177.852 176.870 0.039 0.000 1.195 151 L CA -0.075 54.768 54.840 0.005 0.000 0.882 151 L CB 0.659 42.716 42.059 -0.003 0.000 1.133 151 L HN 0.601 nan 8.230 nan 0.000 0.483 152 A N 4.448 127.308 122.820 0.067 0.000 2.346 152 A HA 0.516 4.836 4.320 0.000 0.000 0.313 152 A C -0.549 177.080 177.584 0.076 0.000 1.140 152 A CA -0.771 51.323 52.037 0.095 0.000 0.826 152 A CB 1.222 20.323 19.000 0.167 0.000 1.332 152 A HN 0.663 nan 8.150 nan 0.000 0.457 153 K N 1.019 121.462 120.400 0.073 0.000 2.270 153 K HA 0.479 4.799 4.320 0.000 0.000 0.276 153 K C 0.348 176.974 176.600 0.045 0.000 1.023 153 K CA 0.537 56.854 56.287 0.051 0.000 0.955 153 K CB 0.034 32.560 32.500 0.043 0.000 0.975 153 K HN 1.271 nan 8.250 nan 0.000 0.471 154 I N 0.000 120.591 120.570 0.035 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 0.000 0.288 154 I CA 0.000 61.316 61.300 0.027 0.000 1.566 154 I CB 0.000 38.007 38.000 0.011 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494