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 2bet_1_C DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPGA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.955 174.900 0.091 0.000 0.946 3 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 4 M N 1.298 121.024 119.600 0.210 0.000 2.326 4 M HA 0.498 4.978 4.480 -0.000 0.000 0.306 4 M C 0.017 176.333 176.300 0.026 0.000 1.054 4 M CA -0.909 54.447 55.300 0.092 0.000 0.922 4 M CB 2.345 34.968 32.600 0.039 0.000 1.632 4 M HN 0.607 nan 8.290 nan 0.000 0.436 5 R N 1.402 121.879 120.500 -0.039 0.000 2.316 5 R HA 0.514 4.854 4.340 -0.000 0.000 0.314 5 R C -1.161 175.023 176.300 -0.193 0.000 1.069 5 R CA -0.026 55.986 56.100 -0.146 0.000 0.959 5 R CB 0.460 30.657 30.300 -0.172 0.000 0.987 5 R HN 0.509 nan 8.270 nan 0.000 0.446 6 V N 6.254 126.030 119.914 -0.230 0.000 2.409 6 V HA 0.218 4.338 4.120 -0.000 0.000 0.290 6 V C -1.013 174.976 176.094 -0.174 0.000 1.017 6 V CA -0.885 61.339 62.300 -0.126 0.000 0.841 6 V CB 1.104 32.912 31.823 -0.026 0.000 1.003 6 V HN 0.648 nan 8.190 nan 0.000 0.426 7 Y N 5.298 125.635 120.300 0.061 0.000 2.393 7 Y HA 0.565 5.115 4.550 -0.000 0.000 0.338 7 Y C 0.056 175.989 175.900 0.054 0.000 1.029 7 Y CA -0.336 57.798 58.100 0.056 0.000 1.239 7 Y CB 0.808 39.302 38.460 0.057 0.000 1.170 7 Y HN 0.458 nan 8.280 nan 0.000 0.515 8 L N 3.211 124.536 121.223 0.170 0.000 2.329 8 L HA 0.839 5.178 4.340 -0.000 0.000 0.279 8 L C 0.439 177.374 176.870 0.108 0.000 1.014 8 L CA -0.348 54.555 54.840 0.104 0.000 0.814 8 L CB 1.934 44.020 42.059 0.046 0.000 1.257 8 L HN 0.760 nan 8.230 nan 0.000 0.424 9 G N 1.056 109.911 108.800 0.091 0.000 2.563 9 G HA2 0.889 4.849 3.960 -0.000 0.000 0.302 9 G HA3 0.889 4.849 3.960 -0.000 0.000 0.302 9 G C -1.812 173.114 174.900 0.044 0.000 1.301 9 G CA -0.397 44.765 45.100 0.104 0.000 0.965 9 G HN 0.837 nan 8.290 nan 0.000 0.480 10 A N 1.236 124.028 122.820 -0.047 0.000 2.594 10 A HA 0.677 4.997 4.320 -0.000 0.000 0.296 10 A C -0.857 176.621 177.584 -0.176 0.000 1.056 10 A CA -0.542 51.459 52.037 -0.059 0.000 0.693 10 A CB 1.528 20.500 19.000 -0.046 0.000 1.278 10 A HN 0.943 nan 8.150 nan 0.000 0.408 11 D N 0.314 120.702 120.400 -0.019 0.000 2.511 11 D HA 0.176 4.816 4.640 -0.000 0.000 0.276 11 D C 1.388 177.623 176.300 -0.109 0.000 1.220 11 D CA 0.292 54.273 54.000 -0.032 0.000 1.077 11 D CB -0.161 40.658 40.800 0.033 0.000 1.126 11 D HN 0.751 nan 8.370 nan 0.000 0.583 12 H N -1.111 117.933 119.070 -0.043 0.000 2.390 12 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 12 H C 1.575 176.980 175.328 0.129 0.000 1.106 12 H CA 1.729 57.699 56.048 -0.130 0.000 1.297 12 H CB -0.758 28.743 29.762 -0.434 0.000 1.375 12 H HN 0.452 nan 8.280 nan 0.000 0.509 13 A N 1.098 123.762 122.820 -0.261 0.000 1.969 13 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 13 A C 2.587 180.195 177.584 0.039 0.000 1.169 13 A CA 1.263 53.288 52.037 -0.020 0.000 0.635 13 A CB -0.730 18.190 19.000 -0.133 0.000 0.810 13 A HN 0.606 nan 8.150 nan 0.000 0.445 14 G N -2.876 105.927 108.800 0.006 0.000 3.393 14 G HA2 0.228 4.188 3.960 -0.000 0.000 0.255 14 G HA3 0.228 4.188 3.960 -0.000 0.000 0.255 14 G C 0.908 175.844 174.900 0.061 0.000 1.097 14 G CA 0.500 45.614 45.100 0.024 0.000 0.780 14 G HN 0.457 nan 8.290 nan 0.000 0.540 15 Y N 1.370 121.682 120.300 0.019 0.000 2.133 15 Y HA -0.070 4.480 4.550 -0.000 0.000 0.287 15 Y C 2.491 178.418 175.900 0.045 0.000 1.134 15 Y CA 1.810 59.928 58.100 0.030 0.000 1.133 15 Y CB 0.233 38.758 38.460 0.110 0.000 0.987 15 Y HN 0.164 nan 8.280 nan 0.000 0.502 16 E N 0.205 120.414 120.200 0.015 0.000 2.085 16 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 16 E C 2.178 178.697 176.600 -0.136 0.000 0.994 16 E CA 1.291 57.627 56.400 -0.106 0.000 0.801 16 E CB -0.633 29.090 29.700 0.037 0.000 0.743 16 E HN 0.487 nan 8.360 nan 0.000 0.453 17 L N 1.564 122.745 121.223 -0.070 0.000 2.141 17 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 17 L C 2.289 179.103 176.870 -0.093 0.000 1.094 17 L CA 1.726 56.528 54.840 -0.063 0.000 0.763 17 L CB -0.360 41.685 42.059 -0.024 0.000 0.908 17 L HN -0.041 nan 8.230 nan 0.000 0.437 18 K N -1.323 119.001 120.400 -0.127 0.000 2.097 18 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 18 K C 2.001 178.508 176.600 -0.154 0.000 1.049 18 K CA 1.346 57.556 56.287 -0.128 0.000 0.933 18 K CB -0.033 32.389 32.500 -0.131 0.000 0.717 18 K HN 0.356 nan 8.250 nan 0.000 0.442 19 Q N 0.421 120.067 119.800 -0.258 0.000 2.119 19 Q HA -0.113 4.226 4.340 -0.000 0.000 0.201 19 Q C 2.083 178.017 176.000 -0.109 0.000 0.972 19 Q CA 1.356 57.028 55.803 -0.218 0.000 0.847 19 Q CB -0.110 28.435 28.738 -0.321 0.000 0.903 19 Q HN 0.352 nan 8.270 nan 0.000 0.433 20 R N -0.122 120.322 120.500 -0.094 0.000 2.148 20 R HA 0.080 4.420 4.340 -0.000 0.000 0.223 20 R C 2.198 178.497 176.300 -0.002 0.000 1.088 20 R CA 0.464 56.540 56.100 -0.041 0.000 0.985 20 R CB 0.018 30.290 30.300 -0.046 0.000 0.880 20 R HN 0.212 nan 8.270 nan 0.000 0.451 21 I N 0.013 120.573 120.570 -0.017 0.000 2.500 21 I HA -0.184 3.986 4.170 -0.000 0.000 0.252 21 I C 1.851 178.002 176.117 0.058 0.000 1.142 21 I CA 0.897 62.211 61.300 0.024 0.000 1.451 21 I CB 0.048 38.041 38.000 -0.012 0.000 1.093 21 I HN 0.102 nan 8.210 nan 0.000 0.430 22 I N 0.605 121.183 120.570 0.013 0.000 2.252 22 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 22 I C 2.596 178.730 176.117 0.028 0.000 1.102 22 I CA 1.417 62.725 61.300 0.013 0.000 1.385 22 I CB -0.289 37.703 38.000 -0.015 0.000 1.064 22 I HN 0.257 nan 8.210 nan 0.000 0.414 23 E N 0.308 120.526 120.200 0.029 0.000 2.077 23 E HA -0.325 4.025 4.350 -0.000 0.000 0.193 23 E C 2.161 178.798 176.600 0.062 0.000 0.989 23 E CA 1.556 57.976 56.400 0.034 0.000 0.800 23 E CB -0.052 29.664 29.700 0.027 0.000 0.746 23 E HN 0.546 nan 8.360 nan 0.000 0.452 24 H N 0.060 119.131 119.070 0.002 0.000 2.389 24 H HA -0.013 4.542 4.556 -0.000 0.000 0.299 24 H C 2.035 177.394 175.328 0.052 0.000 1.081 24 H CA 1.499 57.557 56.048 0.017 0.000 1.345 24 H CB -0.039 29.728 29.762 0.009 0.000 1.393 24 H HN 0.133 nan 8.280 nan 0.000 0.520 25 L N -0.051 121.217 121.223 0.075 0.000 2.156 25 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 25 L C 2.385 179.292 176.870 0.062 0.000 1.095 25 L CA 1.172 56.070 54.840 0.097 0.000 0.770 25 L CB -0.195 41.918 42.059 0.091 0.000 0.914 25 L HN 0.243 nan 8.230 nan 0.000 0.439 26 K N -0.234 120.172 120.400 0.011 0.000 2.057 26 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 26 K C 2.019 178.585 176.600 -0.057 0.000 1.049 26 K CA 1.279 57.556 56.287 -0.016 0.000 0.931 26 K CB -0.066 32.427 32.500 -0.011 0.000 0.714 26 K HN 0.357 nan 8.250 nan 0.000 0.440 27 Q N -0.166 119.585 119.800 -0.080 0.000 2.435 27 Q HA -0.046 4.294 4.340 -0.000 0.000 0.207 27 Q C 0.841 176.748 176.000 -0.154 0.000 0.956 27 Q CA 1.246 56.986 55.803 -0.106 0.000 0.917 27 Q CB 0.360 29.042 28.738 -0.095 0.000 0.997 27 Q HN 0.359 nan 8.270 nan 0.000 0.497 28 T N -4.303 110.139 114.554 -0.187 0.000 3.215 28 T HA 0.413 4.763 4.350 -0.000 0.000 0.271 28 T C 1.044 175.508 174.700 -0.393 0.000 1.012 28 T CA 0.135 62.105 62.100 -0.218 0.000 0.899 28 T CB 0.826 69.598 68.868 -0.160 0.000 1.089 28 T HN 0.295 nan 8.240 nan 0.000 0.552 29 G N 1.265 109.881 108.800 -0.307 0.000 2.143 29 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.249 29 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.249 29 G C -0.183 174.476 174.900 -0.400 0.000 0.981 29 G CA 0.132 45.031 45.100 -0.335 0.000 0.665 29 G HN 0.776 nan 8.290 nan 0.000 0.528 30 H N -0.584 118.449 119.070 -0.062 0.000 2.559 30 H HA 0.691 5.246 4.556 -0.000 0.000 0.343 30 H C 0.120 175.415 175.328 -0.056 0.000 1.209 30 H CA -0.448 55.567 56.048 -0.055 0.000 1.287 30 H CB 1.315 31.049 29.762 -0.046 0.000 1.650 30 H HN 0.183 nan 8.280 nan 0.000 0.567 31 E N 2.430 122.674 120.200 0.074 0.000 2.489 31 E HA 0.223 4.573 4.350 -0.000 0.000 0.232 31 E C -2.689 173.882 176.600 -0.048 0.000 0.990 31 E CA -2.270 54.126 56.400 -0.007 0.000 0.768 31 E CB 0.602 30.281 29.700 -0.035 0.000 1.270 31 E HN 0.373 nan 8.360 nan 0.000 0.423 32 P HA 0.181 nan 4.420 nan 0.000 0.276 32 P C -0.514 176.751 177.300 -0.059 0.000 1.230 32 P CA -0.023 63.050 63.100 -0.046 0.000 0.776 32 P CB 1.029 32.725 31.700 -0.007 0.000 0.888 33 I N 2.663 123.181 120.570 -0.087 0.000 2.410 33 I HA 0.219 4.388 4.170 -0.000 0.000 0.286 33 I C 0.235 176.393 176.117 0.068 0.000 1.009 33 I CA -0.619 60.666 61.300 -0.026 0.000 1.111 33 I CB 1.497 39.441 38.000 -0.094 0.000 1.262 33 I HN 0.166 nan 8.210 nan 0.000 0.443 34 D N 5.002 125.445 120.400 0.072 0.000 2.312 34 D HA 0.194 4.833 4.640 -0.000 0.000 0.252 34 D C 0.121 176.496 176.300 0.124 0.000 1.150 34 D CA -0.192 53.858 54.000 0.082 0.000 0.870 34 D CB 1.307 42.140 40.800 0.055 0.000 1.153 34 D HN 0.535 nan 8.370 nan 0.000 0.457 35 C N 3.094 122.480 119.300 0.143 0.000 2.884 35 C HA 0.627 5.087 4.460 -0.000 0.000 0.287 35 C C 0.977 176.101 174.990 0.222 0.000 1.310 35 C CA 0.150 59.279 59.018 0.185 0.000 1.725 35 C CB -1.142 26.721 27.740 0.205 0.000 2.060 35 C HN 0.851 nan 8.230 nan 0.000 0.618 36 G N 0.935 109.793 108.800 0.097 0.000 2.699 36 G HA2 0.327 4.287 3.960 -0.000 0.000 0.686 36 G HA3 0.327 4.287 3.960 -0.000 0.000 0.686 36 G C -0.375 174.172 174.900 -0.589 0.000 1.301 36 G CA -0.469 44.588 45.100 -0.072 0.000 0.816 36 G HN 0.903 nan 8.290 nan 0.000 0.595 37 A N -0.206 122.007 122.820 -1.013 0.000 2.425 37 A HA 0.668 4.987 4.320 -0.000 0.000 0.249 37 A C 1.630 179.183 177.584 -0.053 0.000 1.084 37 A CA 0.387 52.052 52.037 -0.620 0.000 0.781 37 A CB 0.362 19.016 19.000 -0.577 0.000 1.019 37 A HN 1.330 nan 8.150 nan 0.000 0.490 38 L N 0.668 121.907 121.223 0.026 0.000 2.270 38 L HA 0.096 4.436 4.340 -0.000 0.000 0.210 38 L C 1.350 178.318 176.870 0.163 0.000 1.104 38 L CA 0.838 55.757 54.840 0.131 0.000 0.804 38 L CB -0.419 41.697 42.059 0.095 0.000 0.937 38 L HN 0.920 nan 8.230 nan 0.000 0.450 39 R N -1.981 118.476 120.500 -0.072 0.000 2.905 39 R HA 0.289 4.628 4.340 -0.000 0.000 0.260 39 R C -1.092 174.742 176.300 -0.777 0.000 1.086 39 R CA -0.797 55.129 56.100 -0.291 0.000 0.978 39 R CB 0.446 30.692 30.300 -0.088 0.000 1.215 39 R HN -0.165 nan 8.270 nan 0.000 0.480 40 Y N 1.436 121.215 120.300 -0.869 0.000 2.486 40 Y HA 0.242 4.792 4.550 -0.000 0.000 0.348 40 Y C -0.910 174.828 175.900 -0.269 0.000 1.000 40 Y CA 0.040 57.751 58.100 -0.650 0.000 1.253 40 Y CB 0.811 39.054 38.460 -0.362 0.000 1.140 40 Y HN 0.631 nan 8.280 nan 0.000 0.526 41 D N 5.085 125.131 120.400 -0.589 0.000 2.471 41 D HA 0.309 4.948 4.640 -0.000 0.000 0.245 41 D C 0.464 176.398 176.300 -0.610 0.000 1.116 41 D CA -0.030 53.726 54.000 -0.407 0.000 0.853 41 D CB 1.708 42.399 40.800 -0.182 0.000 1.123 41 D HN 0.738 nan 8.370 nan 0.000 0.540 42 A N 3.548 125.986 122.820 -0.636 0.000 2.076 42 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 42 A C 1.117 178.236 177.584 -0.775 0.000 1.160 42 A CA 1.237 52.862 52.037 -0.687 0.000 0.653 42 A CB 0.090 18.953 19.000 -0.229 0.000 0.801 42 A HN 0.556 nan 8.150 nan 0.000 0.455 43 D N -0.174 119.977 120.400 -0.415 0.000 2.433 43 D HA 0.063 4.703 4.640 -0.000 0.000 0.211 43 D C -0.298 175.952 176.300 -0.084 0.000 1.114 43 D CA 0.059 53.909 54.000 -0.251 0.000 0.837 43 D CB -0.031 40.687 40.800 -0.137 0.000 0.984 43 D HN 0.642 nan 8.370 nan 0.000 0.505 44 D N 0.535 120.935 120.400 -0.000 0.000 2.371 44 D HA 0.087 4.727 4.640 -0.000 0.000 0.242 44 D C -0.083 176.351 176.300 0.224 0.000 1.218 44 D CA 0.032 54.111 54.000 0.132 0.000 0.945 44 D CB 0.845 41.766 40.800 0.201 0.000 1.137 44 D HN -0.276 nan 8.370 nan 0.000 0.464 45 D N -0.513 119.969 120.400 0.137 0.000 2.278 45 D HA 0.088 4.728 4.640 -0.000 0.000 0.245 45 D C 0.500 176.820 176.300 0.033 0.000 1.052 45 D CA -0.502 53.507 54.000 0.015 0.000 0.834 45 D CB 1.006 41.721 40.800 -0.141 0.000 1.194 45 D HN 0.567 nan 8.370 nan 0.000 0.481 46 Y N 1.538 121.910 120.300 0.121 0.000 2.242 46 Y HA 0.080 4.629 4.550 -0.000 0.000 0.291 46 Y C -1.139 174.811 175.900 0.083 0.000 1.137 46 Y CA 0.560 58.763 58.100 0.173 0.000 1.181 46 Y CB -1.980 36.532 38.460 0.087 0.000 0.989 46 Y HN 0.247 nan 8.280 nan 0.000 0.527 47 P HA -0.244 nan 4.420 nan 0.000 0.215 47 P C 1.752 178.998 177.300 -0.090 0.000 1.157 47 P CA 2.808 65.823 63.100 -0.142 0.000 0.874 47 P CB -0.198 31.321 31.700 -0.303 0.000 0.790 48 A N -1.471 121.201 122.820 -0.246 0.000 1.902 48 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 48 A C 2.023 179.473 177.584 -0.223 0.000 1.181 48 A CA 1.437 53.293 52.037 -0.301 0.000 0.623 48 A CB -1.796 16.912 19.000 -0.487 0.000 0.818 48 A HN 0.146 nan 8.150 nan 0.000 0.443 49 F N -0.526 119.447 119.950 0.038 0.000 2.234 49 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 49 F C 2.520 178.357 175.800 0.062 0.000 1.087 49 F CA 0.891 58.925 58.000 0.057 0.000 1.340 49 F CB -0.471 38.575 39.000 0.075 0.000 1.031 49 F HN 0.242 nan 8.300 nan 0.000 0.500 50 C N -0.018 119.425 119.300 0.237 0.000 2.485 50 C HA 0.009 4.469 4.460 -0.000 0.000 0.278 50 C C 2.651 177.698 174.990 0.096 0.000 1.356 50 C CA 0.119 59.236 59.018 0.166 0.000 1.747 50 C CB -0.959 26.892 27.740 0.185 0.000 2.001 50 C HN 0.417 nan 8.230 nan 0.000 0.501 51 I N 1.710 122.317 120.570 0.062 0.000 2.439 51 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 51 I C 2.722 178.842 176.117 0.006 0.000 1.139 51 I CA 1.412 62.725 61.300 0.021 0.000 1.438 51 I CB -0.393 37.602 38.000 -0.008 0.000 1.085 51 I HN 0.262 nan 8.210 nan 0.000 0.427 52 A N 0.690 123.522 122.820 0.020 0.000 1.872 52 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 52 A C 2.529 180.105 177.584 -0.012 0.000 1.187 52 A CA 1.620 53.662 52.037 0.008 0.000 0.614 52 A CB -0.796 18.235 19.000 0.050 0.000 0.826 52 A HN 0.385 nan 8.150 nan 0.000 0.442 53 A N -0.335 122.512 122.820 0.046 0.000 1.930 53 A HA 0.240 4.559 4.320 -0.000 0.000 0.217 53 A C 2.412 179.992 177.584 -0.008 0.000 1.175 53 A CA 1.893 53.959 52.037 0.049 0.000 0.627 53 A CB -0.764 18.316 19.000 0.132 0.000 0.815 53 A HN 0.952 nan 8.150 nan 0.000 0.443 54 A N -1.347 121.476 122.820 0.005 0.000 1.930 54 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 54 A C 2.251 179.807 177.584 -0.046 0.000 1.176 54 A CA 1.940 53.977 52.037 -0.001 0.000 0.632 54 A CB -1.007 18.004 19.000 0.019 0.000 0.819 54 A HN 0.377 nan 8.150 nan 0.000 0.445 55 T N -0.157 114.359 114.554 -0.063 0.000 2.746 55 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 55 T C 2.073 176.687 174.700 -0.143 0.000 1.039 55 T CA 1.635 63.687 62.100 -0.080 0.000 1.142 55 T CB -0.196 68.633 68.868 -0.065 0.000 0.866 55 T HN 0.496 nan 8.240 nan 0.000 0.444 56 R N 0.359 120.703 120.500 -0.259 0.000 2.090 56 R HA 0.007 4.347 4.340 -0.000 0.000 0.228 56 R C 2.745 178.745 176.300 -0.501 0.000 1.110 56 R CA 1.344 57.156 56.100 -0.480 0.000 0.973 56 R CB -0.503 29.283 30.300 -0.857 0.000 0.869 56 R HN 0.269 nan 8.270 nan 0.000 0.440 57 T N 0.671 115.018 114.554 -0.345 0.000 2.746 57 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 57 T C 1.923 176.622 174.700 -0.001 0.000 1.039 57 T CA 1.266 63.349 62.100 -0.028 0.000 1.142 57 T CB -0.094 68.831 68.868 0.094 0.000 0.866 57 T HN -0.001 nan 8.240 nan 0.000 0.444 58 V N 1.353 121.244 119.914 -0.039 0.000 2.453 58 V HA -0.006 4.114 4.120 -0.000 0.000 0.247 58 V C 2.674 178.755 176.094 -0.022 0.000 1.048 58 V CA 1.432 63.718 62.300 -0.022 0.000 1.049 58 V CB -0.864 30.943 31.823 -0.027 0.000 0.672 58 V HN 0.505 nan 8.190 nan 0.000 0.457 59 A N -0.652 122.141 122.820 -0.045 0.000 2.235 59 A HA -0.027 4.293 4.320 -0.000 0.000 0.208 59 A C 1.060 178.643 177.584 -0.002 0.000 1.172 59 A CA 0.951 52.969 52.037 -0.030 0.000 0.786 59 A CB -0.206 18.764 19.000 -0.050 0.000 0.804 59 A HN 0.490 nan 8.150 nan 0.000 0.479 60 D N -0.047 120.366 120.400 0.021 0.000 2.441 60 D HA 0.340 4.980 4.640 -0.000 0.000 0.287 60 D C -3.034 173.318 176.300 0.085 0.000 1.198 60 D CA -2.338 51.711 54.000 0.082 0.000 0.894 60 D CB 0.692 41.603 40.800 0.185 0.000 1.070 60 D HN -0.016 nan 8.370 nan 0.000 0.499 61 P HA 0.231 nan 4.420 nan 0.000 0.262 61 P C 0.974 178.304 177.300 0.049 0.000 1.182 61 P CA 0.645 63.770 63.100 0.042 0.000 0.761 61 P CB 0.912 32.631 31.700 0.032 0.000 0.795 62 G N 1.630 110.455 108.800 0.042 0.000 2.194 62 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.236 62 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.236 62 G C 0.324 175.245 174.900 0.036 0.000 0.987 62 G CA 0.220 45.342 45.100 0.037 0.000 0.635 62 G HN 0.814 nan 8.290 nan 0.000 0.520 63 S N -0.014 115.729 115.700 0.071 0.000 2.672 63 S HA 0.870 5.340 4.470 -0.000 0.000 0.276 63 S C 0.273 174.928 174.600 0.091 0.000 1.207 63 S CA -0.604 57.653 58.200 0.094 0.000 1.002 63 S CB 2.213 65.554 63.200 0.235 0.000 0.998 63 S HN 0.654 nan 8.310 nan 0.000 0.542 64 L N 0.273 121.549 121.223 0.088 0.000 2.267 64 L HA 0.912 5.252 4.340 -0.000 0.000 0.264 64 L C 0.505 177.530 176.870 0.258 0.000 1.021 64 L CA -0.996 53.927 54.840 0.139 0.000 0.861 64 L CB 1.873 43.936 42.059 0.006 0.000 1.443 64 L HN 0.950 nan 8.230 nan 0.000 0.475 65 G N 0.216 109.221 108.800 0.341 0.000 2.742 65 G HA2 0.696 4.656 3.960 -0.000 0.000 0.296 65 G HA3 0.696 4.656 3.960 -0.000 0.000 0.296 65 G C -1.696 173.294 174.900 0.150 0.000 1.436 65 G CA -0.344 44.909 45.100 0.255 0.000 0.928 65 G HN 0.352 nan 8.290 nan 0.000 0.520 66 I N 1.276 121.889 120.570 0.072 0.000 2.499 66 I HA 0.456 4.626 4.170 -0.000 0.000 0.288 66 I C -0.216 175.894 176.117 -0.012 0.000 1.048 66 I CA -1.275 59.995 61.300 -0.049 0.000 1.062 66 I CB 2.201 40.166 38.000 -0.059 0.000 1.238 66 I HN 0.423 nan 8.210 nan 0.000 0.426 67 V N 5.009 124.901 119.914 -0.037 0.000 2.555 67 V HA 0.649 4.769 4.120 -0.000 0.000 0.302 67 V C -0.851 175.223 176.094 -0.033 0.000 1.038 67 V CA -0.622 61.675 62.300 -0.004 0.000 0.887 67 V CB 2.013 33.851 31.823 0.024 0.000 0.991 67 V HN 0.427 nan 8.190 nan 0.000 0.434 68 L N 4.489 125.698 121.223 -0.022 0.000 2.365 68 L HA 1.001 5.341 4.340 -0.000 0.000 0.273 68 L C 0.570 177.409 176.870 -0.052 0.000 1.000 68 L CA 0.322 55.139 54.840 -0.037 0.000 0.819 68 L CB 1.174 43.214 42.059 -0.031 0.000 1.284 68 L HN 1.067 nan 8.230 nan 0.000 0.418 69 G N 0.673 109.427 108.800 -0.076 0.000 2.976 69 G HA2 0.513 4.473 3.960 -0.000 0.000 0.276 69 G HA3 0.513 4.473 3.960 -0.000 0.000 0.276 69 G C 0.456 175.303 174.900 -0.088 0.000 1.207 69 G CA 0.246 45.276 45.100 -0.117 0.000 0.803 69 G HN 0.635 nan 8.290 nan 0.000 0.572 70 G N -0.199 108.540 108.800 -0.102 0.000 2.425 70 G HA2 0.117 4.076 3.960 -0.000 0.000 0.213 70 G HA3 0.117 4.076 3.960 -0.000 0.000 0.213 70 G C 1.888 176.747 174.900 -0.068 0.000 1.201 70 G CA 2.243 47.307 45.100 -0.061 0.000 0.799 70 G HN 1.323 nan 8.290 nan 0.000 0.534 71 S N -1.218 114.429 115.700 -0.088 0.000 2.502 71 S HA 0.382 4.852 4.470 -0.000 0.000 0.215 71 S C 1.872 176.427 174.600 -0.074 0.000 1.009 71 S CA 1.065 59.214 58.200 -0.086 0.000 0.908 71 S CB 0.369 63.516 63.200 -0.090 0.000 0.801 71 S HN 1.610 nan 8.310 nan 0.000 0.505 72 G N 1.803 110.542 108.800 -0.102 0.000 2.179 72 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.260 72 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.260 72 G C 0.849 175.680 174.900 -0.114 0.000 0.977 72 G CA 0.431 45.473 45.100 -0.097 0.000 0.641 72 G HN 0.475 nan 8.290 nan 0.000 0.533 73 N N 0.518 119.139 118.700 -0.132 0.000 2.305 73 N HA 0.010 4.750 4.740 -0.000 0.000 0.179 73 N C 2.401 177.822 175.510 -0.147 0.000 1.019 73 N CA 1.510 54.495 53.050 -0.108 0.000 0.869 73 N CB -0.630 37.808 38.487 -0.082 0.000 1.000 73 N HN 0.456 nan 8.380 nan 0.000 0.431 74 G N 0.887 109.521 108.800 -0.277 0.000 2.432 74 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 74 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 74 G C 1.485 176.140 174.900 -0.410 0.000 1.135 74 G CA 0.772 45.621 45.100 -0.419 0.000 0.767 74 G HN 0.283 nan 8.290 nan 0.000 0.550 75 E N 0.463 120.424 120.200 -0.399 0.000 2.046 75 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 75 E C 2.642 179.222 176.600 -0.032 0.000 0.982 75 E CA 1.415 57.716 56.400 -0.164 0.000 0.800 75 E CB -0.299 29.317 29.700 -0.140 0.000 0.756 75 E HN 0.678 nan 8.360 nan 0.000 0.449 76 Q N 0.573 120.342 119.800 -0.051 0.000 2.119 76 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 76 Q C 1.929 177.936 176.000 0.012 0.000 0.972 76 Q CA 1.420 57.214 55.803 -0.016 0.000 0.847 76 Q CB -0.575 28.150 28.738 -0.022 0.000 0.903 76 Q HN 0.286 nan 8.270 nan 0.000 0.433 77 I N 1.063 121.641 120.570 0.013 0.000 2.226 77 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 77 I C 2.442 178.602 176.117 0.072 0.000 1.100 77 I CA 1.163 62.489 61.300 0.042 0.000 1.374 77 I CB -0.484 37.544 38.000 0.047 0.000 1.057 77 I HN 0.431 nan 8.210 nan 0.000 0.413 78 A N 0.532 123.418 122.820 0.110 0.000 1.898 78 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 78 A C 2.510 180.142 177.584 0.080 0.000 1.181 78 A CA 1.691 53.804 52.037 0.127 0.000 0.620 78 A CB -0.823 18.311 19.000 0.224 0.000 0.819 78 A HN 0.417 nan 8.150 nan 0.000 0.442 79 A N -0.091 122.770 122.820 0.068 0.000 1.969 79 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 79 A C 1.855 179.462 177.584 0.038 0.000 1.169 79 A CA 1.510 53.577 52.037 0.049 0.000 0.635 79 A CB -0.529 18.495 19.000 0.041 0.000 0.810 79 A HN 0.531 nan 8.150 nan 0.000 0.445 80 N N -0.198 118.527 118.700 0.041 0.000 2.459 80 N HA -0.063 4.676 4.740 -0.000 0.000 0.181 80 N C 1.084 176.623 175.510 0.049 0.000 1.046 80 N CA 0.636 53.711 53.050 0.042 0.000 0.904 80 N CB -0.034 38.479 38.487 0.043 0.000 0.964 80 N HN 0.279 nan 8.380 nan 0.000 0.444 81 K N 0.602 121.031 120.400 0.048 0.000 2.365 81 K HA 0.081 4.401 4.320 -0.000 0.000 0.199 81 K C 0.336 176.957 176.600 0.035 0.000 1.045 81 K CA 0.032 56.346 56.287 0.046 0.000 0.962 81 K CB -0.293 32.231 32.500 0.040 0.000 0.759 81 K HN -0.022 nan 8.250 nan 0.000 0.469 82 V N 4.406 124.336 119.914 0.026 0.000 2.479 82 V HA 0.045 4.165 4.120 -0.000 0.000 0.281 82 V C -2.221 173.879 176.094 0.010 0.000 1.031 82 V CA -1.516 60.791 62.300 0.012 0.000 1.038 82 V CB 0.388 32.214 31.823 0.005 0.000 0.981 82 V HN 0.037 nan 8.190 nan 0.000 0.478 83 P HA 0.188 nan 4.420 nan 0.000 0.264 83 P C 0.970 178.262 177.300 -0.013 0.000 1.193 83 P CA 1.347 64.441 63.100 -0.009 0.000 0.763 83 P CB 0.512 32.198 31.700 -0.024 0.000 0.810 84 G N 1.784 110.577 108.800 -0.011 0.000 2.176 84 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.253 84 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.253 84 G C 0.338 175.230 174.900 -0.014 0.000 0.979 84 G CA 0.009 45.100 45.100 -0.015 0.000 0.641 84 G HN 0.863 nan 8.290 nan 0.000 0.530 85 A N 0.010 122.828 122.820 -0.003 0.000 2.306 85 A HA 0.872 5.192 4.320 -0.000 0.000 0.314 85 A C 0.406 177.994 177.584 0.006 0.000 1.164 85 A CA -0.322 51.716 52.037 0.002 0.000 0.822 85 A CB 0.705 19.711 19.000 0.011 0.000 1.130 85 A HN 0.449 nan 8.150 nan 0.000 0.496 86 R N 0.999 121.500 120.500 0.002 0.000 2.507 86 R HA 0.393 4.733 4.340 -0.000 0.000 0.298 86 R C -1.716 174.593 176.300 0.015 0.000 1.087 86 R CA -0.229 55.872 56.100 0.001 0.000 0.917 86 R CB 1.563 31.846 30.300 -0.030 0.000 1.173 86 R HN 0.657 nan 8.270 nan 0.000 0.472 87 C N 3.502 122.812 119.300 0.017 0.000 2.293 87 C HA 0.718 5.177 4.460 -0.000 0.000 0.323 87 C C 0.446 175.437 174.990 0.001 0.000 1.240 87 C CA -0.264 58.759 59.018 0.008 0.000 1.497 87 C CB -0.058 27.685 27.740 0.005 0.000 2.171 87 C HN 0.907 nan 8.230 nan 0.000 0.465 88 A N 4.896 127.712 122.820 -0.006 0.000 2.302 88 A HA 0.661 4.981 4.320 -0.000 0.000 0.285 88 A C -0.599 176.974 177.584 -0.018 0.000 1.105 88 A CA -0.512 51.525 52.037 0.001 0.000 0.816 88 A CB 0.482 19.488 19.000 0.009 0.000 1.067 88 A HN 0.997 nan 8.150 nan 0.000 0.489 89 L N 2.120 123.360 121.223 0.029 0.000 2.283 89 L HA 0.553 4.893 4.340 -0.000 0.000 0.287 89 L C 0.468 177.402 176.870 0.107 0.000 1.073 89 L CA 0.291 55.166 54.840 0.059 0.000 0.822 89 L CB 0.603 42.720 42.059 0.097 0.000 1.186 89 L HN 0.694 nan 8.230 nan 0.000 0.436 90 A N 6.802 129.629 122.820 0.012 0.000 2.279 90 A HA 0.388 4.707 4.320 -0.000 0.000 0.306 90 A C 0.189 177.809 177.584 0.060 0.000 1.300 90 A CA -0.560 51.444 52.037 -0.054 0.000 0.925 90 A CB -0.086 18.812 19.000 -0.170 0.000 1.152 90 A HN 0.946 nan 8.150 nan 0.000 0.544 91 W N 2.555 123.851 121.300 -0.006 0.000 2.862 91 W HA 0.408 5.067 4.660 -0.000 0.000 0.376 91 W C -0.202 176.331 176.519 0.024 0.000 1.028 91 W CA 0.271 57.676 57.345 0.100 0.000 1.757 91 W CB -1.147 28.397 29.460 0.139 0.000 1.128 91 W HN 0.877 nan 8.180 nan 0.000 0.566 92 S N -1.547 113.872 115.700 -0.469 0.000 2.636 92 S HA 0.320 4.789 4.470 -0.000 0.000 0.266 92 S C 0.108 174.488 174.600 -0.367 0.000 1.147 92 S CA -0.371 57.553 58.200 -0.460 0.000 0.815 92 S CB 2.091 64.847 63.200 -0.739 0.000 1.119 92 S HN -0.201 nan 8.310 nan 0.000 0.470 93 V N 1.438 121.195 119.914 -0.262 0.000 2.427 93 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 93 V C 2.832 178.814 176.094 -0.187 0.000 1.051 93 V CA 2.324 64.516 62.300 -0.180 0.000 1.048 93 V CB -0.895 30.855 31.823 -0.122 0.000 0.666 93 V HN 0.918 nan 8.190 nan 0.000 0.456 94 Q N 0.206 119.858 119.800 -0.246 0.000 2.083 94 Q HA -0.191 4.149 4.340 -0.000 0.000 0.198 94 Q C 2.385 178.235 176.000 -0.250 0.000 0.969 94 Q CA 2.187 57.857 55.803 -0.223 0.000 0.838 94 Q CB -0.111 28.492 28.738 -0.225 0.000 0.900 94 Q HN 0.821 nan 8.270 nan 0.000 0.436 95 T N -2.089 112.241 114.554 -0.374 0.000 2.951 95 T HA 0.080 4.430 4.350 -0.000 0.000 0.268 95 T C 1.788 176.376 174.700 -0.187 0.000 1.073 95 T CA 0.819 62.728 62.100 -0.318 0.000 1.134 95 T CB -0.157 68.403 68.868 -0.513 0.000 0.884 95 T HN 0.292 nan 8.240 nan 0.000 0.479 96 A N 1.730 124.448 122.820 -0.169 0.000 1.898 96 A HA 0.446 4.766 4.320 -0.000 0.000 0.216 96 A C 2.771 180.382 177.584 0.045 0.000 1.181 96 A CA 1.521 53.537 52.037 -0.035 0.000 0.620 96 A CB -1.281 17.699 19.000 -0.034 0.000 0.819 96 A HN 0.683 nan 8.150 nan 0.000 0.442 97 A N -0.275 122.528 122.820 -0.028 0.000 1.872 97 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 97 A C 2.126 179.687 177.584 -0.037 0.000 1.187 97 A CA 1.304 53.330 52.037 -0.018 0.000 0.614 97 A CB -0.610 18.363 19.000 -0.044 0.000 0.826 97 A HN 0.434 nan 8.150 nan 0.000 0.442 98 L N -0.549 120.603 121.223 -0.118 0.000 2.131 98 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 98 L C 3.051 179.852 176.870 -0.114 0.000 1.092 98 L CA 0.898 55.600 54.840 -0.231 0.000 0.759 98 L CB -0.509 41.352 42.059 -0.329 0.000 0.903 98 L HN 0.452 nan 8.230 nan 0.000 0.435 99 A N -0.093 122.710 122.820 -0.028 0.000 1.908 99 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 99 A C 2.395 180.028 177.584 0.082 0.000 1.181 99 A CA 1.376 53.438 52.037 0.042 0.000 0.627 99 A CB -0.337 18.716 19.000 0.089 0.000 0.818 99 A HN 0.249 nan 8.150 nan 0.000 0.445 100 R N -0.173 120.389 120.500 0.103 0.000 2.062 100 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 100 R C 1.971 178.412 176.300 0.236 0.000 1.128 100 R CA 1.542 57.703 56.100 0.103 0.000 0.960 100 R CB -0.784 29.534 30.300 0.031 0.000 0.855 100 R HN 0.742 nan 8.270 nan 0.000 0.432 101 E N -0.572 119.752 120.200 0.206 0.000 2.046 101 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 101 E C 1.943 178.785 176.600 0.402 0.000 0.982 101 E CA 0.972 57.555 56.400 0.304 0.000 0.800 101 E CB -0.007 29.834 29.700 0.236 0.000 0.756 101 E HN 0.589 nan 8.360 nan 0.000 0.449 102 H N -0.590 118.445 119.070 -0.060 0.000 2.406 102 H HA 0.137 4.693 4.556 -0.000 0.000 0.304 102 H C 1.317 176.539 175.328 -0.177 0.000 1.042 102 H CA 0.598 56.333 56.048 -0.521 0.000 1.360 102 H CB 0.278 29.770 29.762 -0.451 0.000 1.448 102 H HN 0.079 nan 8.280 nan 0.000 0.553 103 N N 0.719 119.451 118.700 0.054 0.000 2.373 103 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 103 N C 0.160 175.534 175.510 -0.226 0.000 1.082 103 N CA -0.009 53.019 53.050 -0.036 0.000 0.885 103 N CB 0.317 38.802 38.487 -0.004 0.000 0.977 103 N HN 0.155 nan 8.380 nan 0.000 0.462 104 N N 0.812 119.311 118.700 -0.335 0.000 2.727 104 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 104 N C -0.913 174.409 175.510 -0.314 0.000 1.048 104 N CA 0.531 53.193 53.050 -0.646 0.000 0.714 104 N CB -1.216 36.292 38.487 -1.632 0.000 0.959 104 N HN 0.361 nan 8.380 nan 0.000 0.544 105 A N 0.561 123.323 122.820 -0.097 0.000 2.444 105 A HA 0.210 4.530 4.320 -0.000 0.000 0.273 105 A C 1.235 178.881 177.584 0.104 0.000 1.136 105 A CA 0.043 52.090 52.037 0.016 0.000 0.799 105 A CB 0.264 19.318 19.000 0.090 0.000 1.081 105 A HN 0.531 nan 8.150 nan 0.000 0.509 106 Q N 1.521 121.358 119.800 0.062 0.000 2.297 106 Q HA 0.138 4.478 4.340 -0.000 0.000 0.204 106 Q C -0.415 175.768 176.000 0.305 0.000 0.962 106 Q CA 0.971 56.843 55.803 0.115 0.000 0.879 106 Q CB -0.209 28.561 28.738 0.052 0.000 0.947 106 Q HN 0.731 nan 8.270 nan 0.000 0.462 107 L N -0.013 121.356 121.223 0.243 0.000 2.371 107 L HA 0.563 4.902 4.340 -0.000 0.000 0.262 107 L C -0.797 176.016 176.870 -0.095 0.000 1.006 107 L CA -1.066 53.855 54.840 0.136 0.000 0.818 107 L CB 2.045 44.141 42.059 0.061 0.000 1.354 107 L HN 0.028 nan 8.230 nan 0.000 0.415 108 I N -1.563 118.755 120.570 -0.420 0.000 2.730 108 I HA 0.909 5.079 4.170 -0.000 0.000 0.298 108 I C 0.030 175.986 176.117 -0.268 0.000 1.089 108 I CA -0.699 60.341 61.300 -0.434 0.000 1.041 108 I CB 2.105 39.627 38.000 -0.797 0.000 1.235 108 I HN 0.516 nan 8.210 nan 0.000 0.423 109 G N 5.330 114.037 108.800 -0.155 0.000 2.367 109 G HA2 0.745 4.705 3.960 -0.000 0.000 0.314 109 G HA3 0.745 4.705 3.960 -0.000 0.000 0.314 109 G C -0.805 174.050 174.900 -0.075 0.000 1.130 109 G CA -0.672 44.369 45.100 -0.098 0.000 0.864 109 G HN 0.616 nan 8.290 nan 0.000 0.486 110 I N 0.955 121.494 120.570 -0.053 0.000 2.545 110 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 110 I C 0.531 176.670 176.117 0.036 0.000 1.040 110 I CA -1.024 60.285 61.300 0.016 0.000 1.068 110 I CB 2.590 40.577 38.000 -0.020 0.000 1.251 110 I HN 0.564 nan 8.210 nan 0.000 0.424 111 G N 2.996 111.851 108.800 0.091 0.000 2.350 111 G HA2 0.388 4.348 3.960 -0.000 0.000 0.306 111 G HA3 0.388 4.348 3.960 -0.000 0.000 0.306 111 G C 0.878 175.803 174.900 0.042 0.000 1.094 111 G CA -0.265 44.845 45.100 0.016 0.000 0.953 111 G HN 0.920 nan 8.290 nan 0.000 0.420 112 G N 2.148 110.962 108.800 0.024 0.000 2.448 112 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.219 112 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.219 112 G C 1.660 176.564 174.900 0.007 0.000 1.127 112 G CA 0.175 45.297 45.100 0.036 0.000 0.766 112 G HN 0.607 nan 8.290 nan 0.000 0.552 113 R N -0.607 119.877 120.500 -0.027 0.000 2.276 113 R HA 0.189 4.528 4.340 -0.000 0.000 0.203 113 R C 2.042 178.281 176.300 -0.102 0.000 1.017 113 R CA 0.420 56.495 56.100 -0.042 0.000 1.010 113 R CB -0.018 30.263 30.300 -0.033 0.000 0.900 113 R HN 0.285 nan 8.270 nan 0.000 0.469 114 M N -0.577 118.899 119.600 -0.207 0.000 2.534 114 M HA 0.106 4.586 4.480 -0.000 0.000 0.263 114 M C 0.303 176.297 176.300 -0.510 0.000 1.152 114 M CA 1.047 56.101 55.300 -0.410 0.000 1.145 114 M CB 0.041 32.275 32.600 -0.611 0.000 1.333 114 M HN 0.045 nan 8.290 nan 0.000 0.477 115 H N -0.487 118.591 119.070 0.014 0.000 2.855 115 H HA 0.427 4.983 4.556 -0.000 0.000 0.363 115 H C 0.073 175.401 175.328 -0.000 0.000 1.185 115 H CA -0.565 55.490 56.048 0.013 0.000 1.174 115 H CB 0.740 30.509 29.762 0.011 0.000 1.857 115 H HN 0.033 nan 8.280 nan 0.000 0.565 116 T N -1.993 112.641 114.554 0.132 0.000 2.754 116 T HA 0.143 4.493 4.350 -0.000 0.000 0.286 116 T C 1.574 176.301 174.700 0.045 0.000 0.997 116 T CA -0.625 61.513 62.100 0.062 0.000 0.982 116 T CB 0.444 69.335 68.868 0.038 0.000 1.027 116 T HN 0.253 nan 8.240 nan 0.000 0.529 117 V N 1.178 121.098 119.914 0.010 0.000 2.358 117 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 117 V C 3.084 179.146 176.094 -0.054 0.000 1.047 117 V CA 2.123 64.410 62.300 -0.021 0.000 1.035 117 V CB -1.649 30.159 31.823 -0.026 0.000 0.658 117 V HN 1.061 nan 8.190 nan 0.000 0.452 118 A N -0.366 122.430 122.820 -0.041 0.000 1.898 118 A HA -0.227 4.092 4.320 -0.000 0.000 0.216 118 A C 2.177 179.718 177.584 -0.071 0.000 1.181 118 A CA 1.809 53.811 52.037 -0.058 0.000 0.620 118 A CB -0.438 18.544 19.000 -0.030 0.000 0.819 118 A HN 0.605 nan 8.150 nan 0.000 0.442 119 E N -0.325 119.848 120.200 -0.045 0.000 2.077 119 E HA -0.087 4.262 4.350 -0.000 0.000 0.193 119 E C 2.264 178.766 176.600 -0.163 0.000 0.989 119 E CA 0.949 57.308 56.400 -0.070 0.000 0.800 119 E CB -0.250 29.455 29.700 0.009 0.000 0.746 119 E HN 0.618 nan 8.360 nan 0.000 0.452 120 A N 0.743 123.480 122.820 -0.137 0.000 1.969 120 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 120 A C 2.090 179.567 177.584 -0.180 0.000 1.169 120 A CA 0.868 52.797 52.037 -0.181 0.000 0.635 120 A CB -0.370 18.589 19.000 -0.068 0.000 0.810 120 A HN 0.133 nan 8.150 nan 0.000 0.445 121 L N -1.110 119.995 121.223 -0.196 0.000 2.240 121 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 121 L C 2.948 179.690 176.870 -0.214 0.000 1.106 121 L CA 0.711 55.371 54.840 -0.299 0.000 0.793 121 L CB -0.381 41.376 42.059 -0.502 0.000 0.927 121 L HN 0.418 nan 8.230 nan 0.000 0.446 122 A N 0.378 123.107 122.820 -0.151 0.000 1.969 122 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 122 A C 2.179 179.709 177.584 -0.089 0.000 1.169 122 A CA 1.200 53.181 52.037 -0.093 0.000 0.635 122 A CB -0.479 18.471 19.000 -0.083 0.000 0.810 122 A HN 0.323 nan 8.150 nan 0.000 0.445 123 I N -0.544 119.944 120.570 -0.138 0.000 2.252 123 I HA -0.190 3.979 4.170 -0.000 0.000 0.245 123 I C 2.272 178.355 176.117 -0.056 0.000 1.102 123 I CA 0.919 62.136 61.300 -0.138 0.000 1.385 123 I CB -0.180 37.678 38.000 -0.235 0.000 1.064 123 I HN 0.141 nan 8.210 nan 0.000 0.414 124 V N 0.639 120.521 119.914 -0.053 0.000 2.427 124 V HA -0.272 3.847 4.120 -0.000 0.000 0.248 124 V C 2.016 178.161 176.094 0.085 0.000 1.051 124 V CA 1.855 64.172 62.300 0.030 0.000 1.048 124 V CB -0.657 31.168 31.823 0.003 0.000 0.666 124 V HN 0.393 nan 8.190 nan 0.000 0.456 125 D N 0.664 121.101 120.400 0.063 0.000 2.117 125 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 125 D C 2.235 178.566 176.300 0.053 0.000 0.987 125 D CA 1.685 55.737 54.000 0.086 0.000 0.829 125 D CB -0.347 40.513 40.800 0.100 0.000 0.961 125 D HN 0.442 nan 8.370 nan 0.000 0.460 126 A N 0.200 123.043 122.820 0.040 0.000 1.933 126 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 126 A C 2.045 179.667 177.584 0.063 0.000 1.175 126 A CA 0.859 52.914 52.037 0.029 0.000 0.628 126 A CB -0.824 18.175 19.000 -0.003 0.000 0.814 126 A HN 0.245 nan 8.150 nan 0.000 0.444 127 F N 0.988 120.900 119.950 -0.063 0.000 2.163 127 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 127 F C 2.123 177.891 175.800 -0.053 0.000 1.094 127 F CA 1.897 59.862 58.000 -0.060 0.000 1.290 127 F CB -0.135 38.823 39.000 -0.069 0.000 1.017 127 F HN 0.111 nan 8.300 nan 0.000 0.483 128 V N -2.084 117.723 119.914 -0.178 0.000 3.406 128 V HA 0.042 4.162 4.120 -0.000 0.000 0.263 128 V C 1.657 177.652 176.094 -0.166 0.000 1.172 128 V CA 1.604 63.721 62.300 -0.304 0.000 1.140 128 V CB -1.208 30.394 31.823 -0.368 0.000 0.784 128 V HN 0.496 nan 8.190 nan 0.000 0.467 129 T N -3.569 110.936 114.554 -0.081 0.000 2.990 129 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 129 T C 0.910 175.594 174.700 -0.026 0.000 1.039 129 T CA 0.546 62.636 62.100 -0.016 0.000 1.036 129 T CB -0.330 68.553 68.868 0.026 0.000 0.994 129 T HN 0.409 nan 8.240 nan 0.000 0.489 130 T N 5.522 120.049 114.554 -0.044 0.000 2.814 130 T HA 0.399 4.749 4.350 -0.000 0.000 0.297 130 T C -2.417 172.275 174.700 -0.014 0.000 0.956 130 T CA -0.850 61.238 62.100 -0.020 0.000 1.123 130 T CB 1.048 69.911 68.868 -0.009 0.000 0.902 130 T HN 0.304 nan 8.240 nan 0.000 0.528 131 P HA 0.126 nan 4.420 nan 0.000 0.279 131 P C -0.442 176.945 177.300 0.145 0.000 1.252 131 P CA -0.949 62.186 63.100 0.058 0.000 0.811 131 P CB 0.892 32.610 31.700 0.030 0.000 1.035 132 W N 3.321 124.607 121.300 -0.024 0.000 2.368 132 W HA 0.071 4.731 4.660 -0.000 0.000 0.316 132 W C 0.831 177.365 176.519 0.025 0.000 1.375 132 W CA -0.203 57.142 57.345 0.000 0.000 1.261 132 W CB 0.767 30.225 29.460 -0.003 0.000 1.298 132 W HN 0.500 nan 8.180 nan 0.000 0.539 133 S N 4.407 119.926 115.700 -0.301 0.000 2.428 133 S HA -0.181 4.288 4.470 -0.000 0.000 0.230 133 S C 0.995 175.118 174.600 -0.796 0.000 1.014 133 S CA 1.341 59.286 58.200 -0.424 0.000 0.957 133 S CB -0.216 62.890 63.200 -0.157 0.000 0.784 133 S HN 0.739 nan 8.310 nan 0.000 0.499 134 K N 0.066 119.396 120.400 -1.784 0.000 3.341 134 K HA -0.155 4.165 4.320 -0.000 0.000 0.305 134 K C 0.291 176.542 176.600 -0.581 0.000 1.270 134 K CA 0.370 55.884 56.287 -1.288 0.000 0.897 134 K CB -2.712 29.384 32.500 -0.674 0.000 1.264 134 K HN 0.662 nan 8.250 nan 0.000 0.468 135 A N 1.385 123.918 122.820 -0.477 0.000 2.483 135 A HA 0.034 4.353 4.320 -0.000 0.000 0.238 135 A C 1.471 178.957 177.584 -0.162 0.000 1.070 135 A CA 0.493 52.378 52.037 -0.254 0.000 0.770 135 A CB 0.589 19.435 19.000 -0.256 0.000 1.008 135 A HN 0.402 nan 8.150 nan 0.000 0.497 136 Q N 1.044 120.762 119.800 -0.137 0.000 2.061 136 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 136 Q C 2.141 178.112 176.000 -0.048 0.000 0.984 136 Q CA 2.259 58.021 55.803 -0.069 0.000 0.846 136 Q CB -0.153 28.543 28.738 -0.070 0.000 0.902 136 Q HN 0.878 nan 8.270 nan 0.000 0.421 137 R N -1.256 119.162 120.500 -0.137 0.000 2.115 137 R HA -0.141 4.198 4.340 -0.000 0.000 0.226 137 R C 1.742 178.036 176.300 -0.011 0.000 1.100 137 R CA 1.434 57.466 56.100 -0.114 0.000 0.980 137 R CB -0.583 29.597 30.300 -0.200 0.000 0.875 137 R HN 0.381 nan 8.270 nan 0.000 0.445 138 H N 0.810 119.918 119.070 0.064 0.000 2.357 138 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 138 H C 2.002 177.505 175.328 0.291 0.000 1.082 138 H CA 1.810 57.971 56.048 0.189 0.000 1.342 138 H CB -0.241 29.694 29.762 0.287 0.000 1.389 138 H HN 0.275 nan 8.280 nan 0.000 0.511 139 Q N 1.240 121.300 119.800 0.432 0.000 2.167 139 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 139 Q C 2.427 178.544 176.000 0.194 0.000 0.970 139 Q CA 1.205 57.227 55.803 0.365 0.000 0.855 139 Q CB -0.013 28.918 28.738 0.320 0.000 0.911 139 Q HN 0.301 nan 8.270 nan 0.000 0.438 140 R N -0.575 120.009 120.500 0.139 0.000 2.075 140 R HA -0.075 4.264 4.340 -0.000 0.000 0.232 140 R C 2.055 178.409 176.300 0.090 0.000 1.126 140 R CA 1.454 57.607 56.100 0.089 0.000 0.963 140 R CB 0.038 30.370 30.300 0.054 0.000 0.858 140 R HN 0.178 nan 8.270 nan 0.000 0.435 141 R N -0.100 120.467 120.500 0.112 0.000 2.090 141 R HA 0.008 4.348 4.340 -0.000 0.000 0.228 141 R C 2.281 178.633 176.300 0.087 0.000 1.110 141 R CA 1.334 57.493 56.100 0.098 0.000 0.973 141 R CB -0.232 30.141 30.300 0.122 0.000 0.869 141 R HN 0.238 nan 8.270 nan 0.000 0.440 142 I N 1.010 121.638 120.570 0.097 0.000 2.226 142 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 142 I C 1.309 177.457 176.117 0.051 0.000 1.100 142 I CA 1.319 62.650 61.300 0.052 0.000 1.374 142 I CB -0.196 37.813 38.000 0.015 0.000 1.057 142 I HN 0.112 nan 8.210 nan 0.000 0.413 143 D N 0.622 121.062 120.400 0.067 0.000 2.183 143 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 143 D C 2.225 178.560 176.300 0.058 0.000 0.969 143 D CA 1.121 55.155 54.000 0.057 0.000 0.842 143 D CB -0.104 40.734 40.800 0.062 0.000 0.957 143 D HN 0.320 nan 8.370 nan 0.000 0.484 144 I N 0.239 120.847 120.570 0.063 0.000 2.252 144 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 144 I C 2.182 178.354 176.117 0.091 0.000 1.102 144 I CA 0.517 61.857 61.300 0.067 0.000 1.385 144 I CB -0.010 38.023 38.000 0.055 0.000 1.064 144 I HN 0.009 nan 8.210 nan 0.000 0.414 145 L N 0.926 122.201 121.223 0.086 0.000 2.093 145 L HA -0.081 4.258 4.340 -0.000 0.000 0.208 145 L C 2.472 179.420 176.870 0.130 0.000 1.085 145 L CA 1.971 56.883 54.840 0.120 0.000 0.755 145 L CB -0.784 41.326 42.059 0.085 0.000 0.904 145 L HN 0.179 nan 8.230 nan 0.000 0.435 146 A N -0.880 121.984 122.820 0.073 0.000 1.969 146 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 146 A C 2.228 179.826 177.584 0.024 0.000 1.169 146 A CA 1.512 53.571 52.037 0.037 0.000 0.635 146 A CB -0.557 18.454 19.000 0.019 0.000 0.810 146 A HN 0.506 nan 8.150 nan 0.000 0.445 147 E N -1.126 119.104 120.200 0.049 0.000 2.150 147 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 147 E C 1.631 178.260 176.600 0.048 0.000 0.985 147 E CA 1.389 57.811 56.400 0.037 0.000 0.814 147 E CB -0.531 29.201 29.700 0.053 0.000 0.752 147 E HN 0.718 nan 8.360 nan 0.000 0.466 148 Y N 0.786 121.081 120.300 -0.010 0.000 2.314 148 Y HA -0.003 4.546 4.550 -0.001 0.000 0.293 148 Y C 1.843 177.714 175.900 -0.048 0.000 1.129 148 Y CA 1.610 59.712 58.100 0.004 0.000 1.201 148 Y CB 0.172 38.658 38.460 0.044 0.000 0.999 148 Y HN 0.057 nan 8.280 nan 0.000 0.541 149 E N 0.104 120.189 120.200 -0.192 0.000 2.110 149 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 149 E C 2.230 178.526 176.600 -0.507 0.000 0.988 149 E CA 0.948 57.143 56.400 -0.342 0.000 0.804 149 E CB -0.122 29.512 29.700 -0.110 0.000 0.745 149 E HN 0.438 nan 8.360 nan 0.000 0.458 150 R N 0.203 120.518 120.500 -0.309 0.000 2.073 150 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 150 R C 2.327 178.444 176.300 -0.304 0.000 1.120 150 R CA 1.905 57.854 56.100 -0.253 0.000 0.967 150 R CB 0.028 30.251 30.300 -0.128 0.000 0.862 150 R HN 0.220 nan 8.270 nan 0.000 0.436 151 T N -4.708 109.669 114.554 -0.295 0.000 2.990 151 T HA 0.070 4.420 4.350 -0.000 0.000 0.249 151 T C 0.216 174.807 174.700 -0.181 0.000 1.039 151 T CA 0.203 62.191 62.100 -0.186 0.000 1.036 151 T CB -0.068 68.760 68.868 -0.067 0.000 0.994 151 T HN 0.525 nan 8.240 nan 0.000 0.489 152 H N 1.190 120.051 119.070 -0.349 0.000 2.741 152 H HA -0.118 4.438 4.556 -0.000 0.000 0.305 152 H C -0.549 174.746 175.328 -0.054 0.000 1.169 152 H CA 0.473 56.236 56.048 -0.475 0.000 1.144 152 H CB -1.532 28.050 29.762 -0.301 0.000 1.397 152 H HN 0.550 nan 8.280 nan 0.000 0.409 153 E N 0.491 120.794 120.200 0.171 0.000 2.114 153 E HA 0.546 4.896 4.350 -0.000 0.000 0.266 153 E C -0.228 176.573 176.600 0.334 0.000 0.896 153 E CA -0.147 56.384 56.400 0.217 0.000 0.750 153 E CB 1.126 30.894 29.700 0.114 0.000 1.121 153 E HN 0.460 nan 8.360 nan 0.000 0.413 154 A N 5.393 128.384 122.820 0.285 0.000 2.524 154 A HA 0.214 4.534 4.320 -0.000 0.000 0.250 154 A C -1.869 175.759 177.584 0.074 0.000 1.078 154 A CA -0.966 51.147 52.037 0.127 0.000 0.761 154 A CB -0.363 18.659 19.000 0.037 0.000 1.012 154 A HN 0.417 nan 8.150 nan 0.000 0.500 155 P HA 0.328 nan 4.420 nan 0.000 0.274 155 P C -2.519 174.786 177.300 0.009 0.000 1.231 155 P CA -1.084 62.035 63.100 0.031 0.000 0.790 155 P CB -0.261 31.453 31.700 0.022 0.000 0.951 156 P HA 0.072 nan 4.420 nan 0.000 0.268 156 P C -0.596 176.705 177.300 0.002 0.000 1.205 156 P CA -0.004 63.102 63.100 0.009 0.000 0.771 156 P CB 0.354 32.062 31.700 0.013 0.000 0.858 157 V N 5.074 124.988 119.914 -0.001 0.000 2.385 157 V HA 0.173 4.293 4.120 -0.000 0.000 0.269 157 V C -1.904 174.191 176.094 0.001 0.000 1.043 157 V CA -1.533 60.765 62.300 -0.004 0.000 0.906 157 V CB 0.360 32.179 31.823 -0.006 0.000 0.995 157 V HN 0.555 nan 8.190 nan 0.000 0.467 158 P HA 0.217 nan 4.420 nan 0.000 0.262 158 P C 0.832 178.134 177.300 0.004 0.000 1.199 158 P CA 0.948 64.051 63.100 0.004 0.000 0.763 158 P CB 0.389 32.092 31.700 0.005 0.000 0.790 159 G N 2.210 111.012 108.800 0.004 0.000 2.225 159 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.264 159 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.264 159 G C 0.488 175.389 174.900 0.003 0.000 1.060 159 G CA -0.142 44.960 45.100 0.004 0.000 0.833 159 G HN 0.815 nan 8.290 nan 0.000 0.498 160 A N 0.000 122.822 122.820 0.003 0.000 2.254 160 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 160 A CA 0.000 52.038 52.037 0.002 0.000 0.836 160 A CB 0.000 19.002 19.000 0.003 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486