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 1usl_1_A 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 EAPPVPG 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 4.003 3.960 0.072 0.000 0.244 3 G C 0.000 174.909 174.900 0.015 0.000 0.946 3 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 4 M N 0.457 120.099 119.600 0.070 0.000 2.557 4 M HA 0.412 4.935 4.480 0.072 0.000 0.262 4 M C 1.584 177.918 176.300 0.056 0.000 1.168 4 M CA 0.793 56.182 55.300 0.149 0.000 1.194 4 M CB 0.169 32.817 32.600 0.080 0.000 1.311 4 M HN 0.297 nan 8.290 nan 0.000 0.489 5 R N 0.463 120.954 120.500 -0.015 0.000 2.389 5 R HA 0.411 4.794 4.340 0.072 0.000 0.295 5 R C -1.266 174.932 176.300 -0.170 0.000 1.075 5 R CA -0.124 55.899 56.100 -0.128 0.000 1.005 5 R CB 0.613 30.823 30.300 -0.150 0.000 0.987 5 R HN 0.013 nan 8.270 nan 0.000 0.452 6 V N 4.941 124.703 119.914 -0.254 0.000 2.482 6 V HA 0.231 4.394 4.120 0.072 0.000 0.295 6 V C -1.026 174.925 176.094 -0.238 0.000 1.026 6 V CA -0.979 61.232 62.300 -0.148 0.000 0.856 6 V CB 1.193 32.977 31.823 -0.065 0.000 1.001 6 V HN 0.607 nan 8.190 nan 0.000 0.424 7 Y N 5.127 125.457 120.300 0.051 0.000 2.316 7 Y HA 0.678 5.270 4.550 0.070 0.000 0.331 7 Y C -0.037 175.892 175.900 0.048 0.000 1.083 7 Y CA -0.443 57.687 58.100 0.050 0.000 1.206 7 Y CB 1.199 39.691 38.460 0.053 0.000 1.195 7 Y HN 0.462 nan 8.280 nan 0.000 0.497 8 L N 2.721 124.039 121.223 0.157 0.000 2.362 8 L HA 0.884 5.267 4.340 0.072 0.000 0.271 8 L C 0.207 177.139 176.870 0.103 0.000 1.002 8 L CA -0.406 54.492 54.840 0.097 0.000 0.818 8 L CB 2.274 44.355 42.059 0.036 0.000 1.298 8 L HN 0.770 nan 8.230 nan 0.000 0.420 9 G N 1.132 109.985 108.800 0.090 0.000 2.667 9 G HA2 0.884 4.886 3.960 0.072 0.000 0.298 9 G HA3 0.884 4.886 3.960 0.072 0.000 0.298 9 G C -1.914 173.025 174.900 0.065 0.000 1.377 9 G CA -0.316 44.848 45.100 0.107 0.000 0.964 9 G HN 0.831 nan 8.290 nan 0.000 0.493 10 A N 1.450 124.267 122.820 -0.006 0.000 2.583 10 A HA 0.646 5.009 4.320 0.072 0.000 0.298 10 A C -0.728 176.798 177.584 -0.097 0.000 1.055 10 A CA -0.424 51.615 52.037 0.003 0.000 0.714 10 A CB 1.321 20.313 19.000 -0.013 0.000 1.277 10 A HN 1.048 nan 8.150 nan 0.000 0.406 11 D N 0.610 121.054 120.400 0.074 0.000 2.440 11 D HA 0.150 4.833 4.640 0.072 0.000 0.269 11 D C 1.525 177.760 176.300 -0.109 0.000 1.249 11 D CA 0.419 54.435 54.000 0.027 0.000 1.055 11 D CB -0.152 40.738 40.800 0.149 0.000 1.104 11 D HN 0.758 nan 8.370 nan 0.000 0.561 12 H N -1.339 117.704 119.070 -0.045 0.000 2.394 12 H HA -0.175 4.424 4.556 0.072 0.000 0.297 12 H C 1.562 176.970 175.328 0.134 0.000 1.113 12 H CA 1.780 57.736 56.048 -0.154 0.000 1.277 12 H CB -0.773 28.681 29.762 -0.513 0.000 1.370 12 H HN 0.446 nan 8.280 nan 0.000 0.506 13 A N 1.059 123.710 122.820 -0.281 0.000 2.015 13 A HA 0.048 4.411 4.320 0.072 0.000 0.219 13 A C 2.639 180.248 177.584 0.041 0.000 1.163 13 A CA 1.260 53.279 52.037 -0.031 0.000 0.646 13 A CB -0.708 18.203 19.000 -0.148 0.000 0.806 13 A HN 0.614 nan 8.150 nan 0.000 0.448 14 G N -2.975 105.836 108.800 0.019 0.000 3.159 14 G HA2 0.187 4.190 3.960 0.072 0.000 0.232 14 G HA3 0.187 4.190 3.960 0.072 0.000 0.232 14 G C 1.016 175.959 174.900 0.072 0.000 1.116 14 G CA 0.553 45.673 45.100 0.034 0.000 0.767 14 G HN 0.457 nan 8.290 nan 0.000 0.547 15 Y N 1.689 122.008 120.300 0.033 0.000 2.114 15 Y HA -0.126 4.467 4.550 0.072 0.000 0.284 15 Y C 2.529 178.463 175.900 0.057 0.000 1.143 15 Y CA 2.008 60.135 58.100 0.044 0.000 1.135 15 Y CB 0.232 38.770 38.460 0.129 0.000 0.980 15 Y HN 0.161 nan 8.280 nan 0.000 0.499 16 E N 0.162 120.374 120.200 0.020 0.000 2.077 16 E HA -0.197 4.195 4.350 0.072 0.000 0.193 16 E C 2.204 178.726 176.600 -0.131 0.000 0.989 16 E CA 1.289 57.625 56.400 -0.106 0.000 0.800 16 E CB -0.743 28.979 29.700 0.038 0.000 0.746 16 E HN 0.504 nan 8.360 nan 0.000 0.452 17 L N 1.715 122.901 121.223 -0.061 0.000 2.093 17 L HA -0.129 4.254 4.340 0.072 0.000 0.208 17 L C 2.307 179.127 176.870 -0.085 0.000 1.085 17 L CA 1.852 56.659 54.840 -0.054 0.000 0.755 17 L CB -0.424 41.625 42.059 -0.016 0.000 0.904 17 L HN -0.037 nan 8.230 nan 0.000 0.435 18 K N -1.212 119.120 120.400 -0.113 0.000 2.063 18 K HA -0.228 4.135 4.320 0.072 0.000 0.208 18 K C 2.057 178.565 176.600 -0.153 0.000 1.048 18 K CA 1.619 57.835 56.287 -0.119 0.000 0.928 18 K CB -0.039 32.388 32.500 -0.122 0.000 0.713 18 K HN 0.345 nan 8.250 nan 0.000 0.442 19 Q N 0.548 120.189 119.800 -0.265 0.000 2.119 19 Q HA -0.103 4.280 4.340 0.072 0.000 0.201 19 Q C 2.111 178.040 176.000 -0.118 0.000 0.972 19 Q CA 1.419 57.080 55.803 -0.236 0.000 0.847 19 Q CB -0.224 28.295 28.738 -0.364 0.000 0.903 19 Q HN 0.338 nan 8.270 nan 0.000 0.433 20 R N -0.060 120.380 120.500 -0.100 0.000 2.096 20 R HA -0.016 4.367 4.340 0.072 0.000 0.235 20 R C 2.335 178.633 176.300 -0.002 0.000 1.127 20 R CA 1.053 57.125 56.100 -0.046 0.000 0.968 20 R CB -0.257 30.014 30.300 -0.049 0.000 0.861 20 R HN 0.239 nan 8.270 nan 0.000 0.440 21 I N 0.199 120.764 120.570 -0.010 0.000 2.353 21 I HA -0.231 3.981 4.170 0.072 0.000 0.248 21 I C 2.070 178.222 176.117 0.059 0.000 1.119 21 I CA 1.062 62.388 61.300 0.043 0.000 1.417 21 I CB -0.125 37.883 38.000 0.013 0.000 1.078 21 I HN 0.126 nan 8.210 nan 0.000 0.421 22 I N 0.754 121.328 120.570 0.007 0.000 2.163 22 I HA -0.313 3.900 4.170 0.072 0.000 0.243 22 I C 2.610 178.736 176.117 0.015 0.000 1.085 22 I CA 1.493 62.793 61.300 0.000 0.000 1.347 22 I CB -0.240 37.743 38.000 -0.027 0.000 1.044 22 I HN 0.227 nan 8.210 nan 0.000 0.408 23 E N 0.423 120.636 120.200 0.021 0.000 2.072 23 E HA -0.301 4.092 4.350 0.072 0.000 0.191 23 E C 2.105 178.742 176.600 0.061 0.000 0.985 23 E CA 1.607 58.024 56.400 0.029 0.000 0.801 23 E CB -0.236 29.477 29.700 0.022 0.000 0.750 23 E HN 0.524 nan 8.360 nan 0.000 0.452 24 H N -0.263 118.806 119.070 -0.003 0.000 2.387 24 H HA 0.004 4.602 4.556 0.070 0.000 0.299 24 H C 1.838 177.190 175.328 0.041 0.000 1.090 24 H CA 1.884 57.939 56.048 0.012 0.000 1.332 24 H CB -0.179 29.587 29.762 0.006 0.000 1.386 24 H HN 0.212 nan 8.280 nan 0.000 0.516 25 L N -0.061 121.150 121.223 -0.019 0.000 2.093 25 L HA -0.117 4.266 4.340 0.072 0.000 0.208 25 L C 2.515 179.386 176.870 0.000 0.000 1.085 25 L CA 1.228 56.067 54.840 -0.002 0.000 0.755 25 L CB -0.269 41.813 42.059 0.038 0.000 0.904 25 L HN 0.240 nan 8.230 nan 0.000 0.435 26 K N -0.101 120.289 120.400 -0.018 0.000 2.032 26 K HA -0.225 4.138 4.320 0.072 0.000 0.209 26 K C 2.114 178.676 176.600 -0.063 0.000 1.048 26 K CA 1.512 57.781 56.287 -0.031 0.000 0.927 26 K CB -0.165 32.323 32.500 -0.019 0.000 0.712 26 K HN 0.371 nan 8.250 nan 0.000 0.441 27 Q N -0.190 119.566 119.800 -0.073 0.000 2.291 27 Q HA -0.093 4.289 4.340 0.072 0.000 0.206 27 Q C 1.393 177.314 176.000 -0.131 0.000 0.976 27 Q CA 1.624 57.377 55.803 -0.083 0.000 0.875 27 Q CB 0.089 28.797 28.738 -0.049 0.000 0.927 27 Q HN 0.425 nan 8.270 nan 0.000 0.450 28 T N -4.344 110.096 114.554 -0.190 0.000 3.145 28 T HA 0.403 4.796 4.350 0.072 0.000 0.255 28 T C 1.075 175.584 174.700 -0.318 0.000 1.039 28 T CA 0.227 62.203 62.100 -0.208 0.000 0.928 28 T CB 0.907 69.644 68.868 -0.219 0.000 1.029 28 T HN 0.347 nan 8.240 nan 0.000 0.554 29 G N 0.960 109.594 108.800 -0.276 0.000 2.144 29 G HA2 -0.189 3.814 3.960 0.072 0.000 0.218 29 G HA3 -0.189 3.814 3.960 0.072 0.000 0.218 29 G C -0.175 174.495 174.900 -0.385 0.000 0.988 29 G CA -0.168 44.743 45.100 -0.315 0.000 0.659 29 G HN 0.736 nan 8.290 nan 0.000 0.522 30 H N -0.262 118.760 119.070 -0.080 0.000 2.523 30 H HA 0.671 5.270 4.556 0.071 0.000 0.345 30 H C 0.156 175.441 175.328 -0.072 0.000 1.261 30 H CA -0.316 55.689 56.048 -0.073 0.000 1.343 30 H CB 1.202 30.921 29.762 -0.072 0.000 1.650 30 H HN 0.161 nan 8.280 nan 0.000 0.591 31 E N 2.697 122.932 120.200 0.059 0.000 2.376 31 E HA 0.203 4.596 4.350 0.072 0.000 0.236 31 E C -2.657 173.902 176.600 -0.068 0.000 0.962 31 E CA -2.273 54.114 56.400 -0.021 0.000 0.768 31 E CB 0.573 30.247 29.700 -0.044 0.000 1.236 31 E HN 0.381 nan 8.360 nan 0.000 0.431 32 P HA 0.145 nan 4.420 nan 0.000 0.276 32 P C -0.439 176.799 177.300 -0.104 0.000 1.230 32 P CA 0.065 63.119 63.100 -0.077 0.000 0.776 32 P CB 1.036 32.717 31.700 -0.031 0.000 0.888 33 I N 2.539 123.015 120.570 -0.156 0.000 2.410 33 I HA 0.201 4.413 4.170 0.072 0.000 0.286 33 I C 0.195 176.315 176.117 0.004 0.000 1.009 33 I CA -0.611 60.622 61.300 -0.112 0.000 1.111 33 I CB 1.611 39.446 38.000 -0.276 0.000 1.262 33 I HN 0.168 nan 8.210 nan 0.000 0.443 34 D N 5.473 125.894 120.400 0.035 0.000 2.336 34 D HA 0.154 4.837 4.640 0.072 0.000 0.249 34 D C 0.558 176.922 176.300 0.106 0.000 1.213 34 D CA -0.213 53.821 54.000 0.057 0.000 0.870 34 D CB 1.159 41.980 40.800 0.035 0.000 1.076 34 D HN 0.546 nan 8.370 nan 0.000 0.483 35 C N 3.190 122.575 119.300 0.142 0.000 2.562 35 C HA 0.509 5.012 4.460 0.072 0.000 0.266 35 C C 1.238 176.353 174.990 0.209 0.000 1.382 35 C CA 0.385 59.517 59.018 0.191 0.000 1.742 35 C CB -1.427 26.447 27.740 0.225 0.000 1.812 35 C HN 0.848 nan 8.230 nan 0.000 0.559 36 G N -0.049 108.787 108.800 0.060 0.000 2.570 36 G HA2 0.372 4.375 3.960 0.072 0.000 0.686 36 G HA3 0.372 4.375 3.960 0.072 0.000 0.686 36 G C -0.528 173.932 174.900 -0.735 0.000 1.257 36 G CA -0.521 44.474 45.100 -0.174 0.000 0.846 36 G HN 0.769 nan 8.290 nan 0.000 0.627 37 A N -0.268 121.858 122.820 -1.158 0.000 2.425 37 A HA 0.636 4.998 4.320 0.072 0.000 0.249 37 A C 1.579 179.106 177.584 -0.094 0.000 1.084 37 A CA 0.393 52.001 52.037 -0.715 0.000 0.781 37 A CB 0.266 18.918 19.000 -0.580 0.000 1.019 37 A HN 1.344 nan 8.150 nan 0.000 0.490 38 L N 0.958 122.176 121.223 -0.008 0.000 2.418 38 L HA 0.114 4.497 4.340 0.072 0.000 0.218 38 L C 1.160 178.118 176.870 0.147 0.000 1.125 38 L CA 0.610 55.517 54.840 0.112 0.000 0.835 38 L CB -0.500 41.607 42.059 0.080 0.000 0.953 38 L HN 0.894 nan 8.230 nan 0.000 0.454 39 R N -2.423 118.033 120.500 -0.073 0.000 2.799 39 R HA 0.290 4.673 4.340 0.072 0.000 0.270 39 R C -1.212 174.604 176.300 -0.807 0.000 1.010 39 R CA -0.872 55.047 56.100 -0.301 0.000 0.916 39 R CB 0.647 30.882 30.300 -0.108 0.000 1.228 39 R HN -0.194 nan 8.270 nan 0.000 0.469 40 Y N 1.668 121.335 120.300 -1.055 0.000 2.537 40 Y HA 0.183 4.775 4.550 0.071 0.000 0.339 40 Y C -0.758 174.966 175.900 -0.293 0.000 1.066 40 Y CA 0.515 58.178 58.100 -0.730 0.000 1.357 40 Y CB 0.734 38.944 38.460 -0.417 0.000 1.175 40 Y HN 0.673 nan 8.280 nan 0.000 0.525 41 D N 5.121 125.154 120.400 -0.612 0.000 2.473 41 D HA 0.305 4.988 4.640 0.072 0.000 0.253 41 D C 0.414 176.368 176.300 -0.576 0.000 1.233 41 D CA -0.018 53.745 54.000 -0.395 0.000 0.908 41 D CB 1.430 42.125 40.800 -0.174 0.000 1.170 41 D HN 0.685 nan 8.370 nan 0.000 0.558 42 A N 3.450 125.900 122.820 -0.618 0.000 2.076 42 A HA -0.139 4.224 4.320 0.072 0.000 0.220 42 A C 1.113 178.232 177.584 -0.775 0.000 1.160 42 A CA 1.268 52.888 52.037 -0.696 0.000 0.653 42 A CB 0.043 18.905 19.000 -0.231 0.000 0.801 42 A HN 0.553 nan 8.150 nan 0.000 0.455 43 D N -0.116 120.057 120.400 -0.378 0.000 2.440 43 D HA 0.079 4.762 4.640 0.072 0.000 0.216 43 D C -0.330 175.942 176.300 -0.047 0.000 1.150 43 D CA 0.012 53.888 54.000 -0.207 0.000 0.832 43 D CB 0.023 40.753 40.800 -0.117 0.000 0.992 43 D HN 0.650 nan 8.370 nan 0.000 0.502 44 D N 0.167 120.594 120.400 0.046 0.000 2.398 44 D HA 0.174 4.857 4.640 0.072 0.000 0.247 44 D C -0.089 176.360 176.300 0.249 0.000 1.227 44 D CA -0.068 54.031 54.000 0.165 0.000 0.980 44 D CB 1.008 41.953 40.800 0.240 0.000 1.106 44 D HN -0.277 nan 8.370 nan 0.000 0.493 45 D N -0.810 119.675 120.400 0.142 0.000 2.649 45 D HA 0.075 4.758 4.640 0.072 0.000 0.249 45 D C 0.421 176.704 176.300 -0.028 0.000 1.112 45 D CA -0.480 53.529 54.000 0.015 0.000 0.850 45 D CB 1.188 41.910 40.800 -0.131 0.000 1.399 45 D HN 0.561 nan 8.370 nan 0.000 0.503 46 Y N 1.475 121.829 120.300 0.090 0.000 2.293 46 Y HA 0.063 4.656 4.550 0.073 0.000 0.291 46 Y C -1.168 174.762 175.900 0.049 0.000 1.137 46 Y CA 0.717 58.910 58.100 0.154 0.000 1.202 46 Y CB -1.928 36.582 38.460 0.083 0.000 0.990 46 Y HN 0.246 nan 8.280 nan 0.000 0.537 47 P HA -0.238 nan 4.420 nan 0.000 0.216 47 P C 1.742 178.958 177.300 -0.140 0.000 1.153 47 P CA 2.772 65.729 63.100 -0.238 0.000 0.858 47 P CB -0.195 31.286 31.700 -0.366 0.000 0.789 48 A N -1.483 121.160 122.820 -0.295 0.000 1.933 48 A HA -0.171 4.192 4.320 0.072 0.000 0.218 48 A C 1.991 179.430 177.584 -0.241 0.000 1.175 48 A CA 1.430 53.272 52.037 -0.326 0.000 0.628 48 A CB -1.787 16.916 19.000 -0.495 0.000 0.814 48 A HN 0.152 nan 8.150 nan 0.000 0.444 49 F N -0.643 119.329 119.950 0.037 0.000 2.206 49 F HA -0.175 4.394 4.527 0.071 0.000 0.298 49 F C 2.571 178.413 175.800 0.070 0.000 1.090 49 F CA 0.837 58.873 58.000 0.061 0.000 1.323 49 F CB -0.537 38.511 39.000 0.080 0.000 1.028 49 F HN 0.233 nan 8.300 nan 0.000 0.492 50 C N 0.167 119.614 119.300 0.245 0.000 2.475 50 C HA -0.030 4.473 4.460 0.072 0.000 0.279 50 C C 2.708 177.760 174.990 0.103 0.000 1.322 50 C CA 0.248 59.373 59.018 0.179 0.000 1.734 50 C CB -0.951 26.916 27.740 0.212 0.000 2.005 50 C HN 0.420 nan 8.230 nan 0.000 0.495 51 I N 1.675 122.284 120.570 0.065 0.000 2.252 51 I HA -0.184 4.029 4.170 0.072 0.000 0.245 51 I C 2.760 178.885 176.117 0.013 0.000 1.102 51 I CA 1.540 62.853 61.300 0.022 0.000 1.385 51 I CB -0.471 37.522 38.000 -0.011 0.000 1.064 51 I HN 0.270 nan 8.210 nan 0.000 0.414 52 A N 0.714 123.552 122.820 0.029 0.000 1.877 52 A HA -0.158 4.205 4.320 0.072 0.000 0.216 52 A C 2.541 180.134 177.584 0.016 0.000 1.186 52 A CA 1.860 53.914 52.037 0.028 0.000 0.620 52 A CB -0.871 18.177 19.000 0.079 0.000 0.822 52 A HN 0.416 nan 8.150 nan 0.000 0.443 53 A N -0.259 122.604 122.820 0.071 0.000 1.902 53 A HA 0.183 4.546 4.320 0.072 0.000 0.217 53 A C 2.490 180.071 177.584 -0.004 0.000 1.181 53 A CA 2.095 54.177 52.037 0.075 0.000 0.623 53 A CB -0.950 18.135 19.000 0.141 0.000 0.818 53 A HN 1.029 nan 8.150 nan 0.000 0.443 54 A N -1.163 121.661 122.820 0.008 0.000 1.929 54 A HA -0.014 4.349 4.320 0.072 0.000 0.216 54 A C 2.287 179.836 177.584 -0.058 0.000 1.176 54 A CA 2.112 54.144 52.037 -0.009 0.000 0.628 54 A CB -1.150 17.858 19.000 0.014 0.000 0.816 54 A HN 0.416 nan 8.150 nan 0.000 0.444 55 T N -0.093 114.420 114.554 -0.068 0.000 2.708 55 T HA -0.147 4.246 4.350 0.072 0.000 0.266 55 T C 2.067 176.668 174.700 -0.164 0.000 1.037 55 T CA 1.679 63.726 62.100 -0.088 0.000 1.146 55 T CB -0.234 68.595 68.868 -0.066 0.000 0.865 55 T HN 0.510 nan 8.240 nan 0.000 0.435 56 R N 0.433 120.769 120.500 -0.275 0.000 2.115 56 R HA -0.020 4.363 4.340 0.072 0.000 0.230 56 R C 2.742 178.619 176.300 -0.706 0.000 1.111 56 R CA 1.416 57.196 56.100 -0.533 0.000 0.976 56 R CB -0.514 29.330 30.300 -0.761 0.000 0.870 56 R HN 0.307 nan 8.270 nan 0.000 0.445 57 T N 0.543 114.791 114.554 -0.509 0.000 2.737 57 T HA -0.083 4.310 4.350 0.072 0.000 0.265 57 T C 1.952 176.607 174.700 -0.076 0.000 1.038 57 T CA 1.253 63.243 62.100 -0.183 0.000 1.144 57 T CB -0.122 68.760 68.868 0.023 0.000 0.866 57 T HN -0.015 nan 8.240 nan 0.000 0.434 58 V N 1.667 121.533 119.914 -0.079 0.000 2.490 58 V HA -0.096 4.067 4.120 0.072 0.000 0.250 58 V C 2.689 178.754 176.094 -0.048 0.000 1.061 58 V CA 1.536 63.808 62.300 -0.047 0.000 1.064 58 V CB -0.976 30.823 31.823 -0.040 0.000 0.670 58 V HN 0.523 nan 8.190 nan 0.000 0.461 59 A N -0.810 121.963 122.820 -0.078 0.000 2.208 59 A HA -0.020 4.343 4.320 0.072 0.000 0.209 59 A C 1.034 178.601 177.584 -0.029 0.000 1.161 59 A CA 0.771 52.774 52.037 -0.058 0.000 0.782 59 A CB -0.157 18.796 19.000 -0.079 0.000 0.816 59 A HN 0.489 nan 8.150 nan 0.000 0.477 60 D N 0.166 120.558 120.400 -0.014 0.000 2.446 60 D HA 0.386 5.069 4.640 0.072 0.000 0.251 60 D C -3.069 173.274 176.300 0.071 0.000 1.137 60 D CA -2.382 51.653 54.000 0.059 0.000 0.890 60 D CB 1.106 42.001 40.800 0.159 0.000 1.071 60 D HN -0.055 nan 8.370 nan 0.000 0.528 61 P HA 0.214 nan 4.420 nan 0.000 0.262 61 P C 0.915 178.245 177.300 0.051 0.000 1.182 61 P CA 0.494 63.618 63.100 0.040 0.000 0.761 61 P CB 0.837 32.556 31.700 0.033 0.000 0.795 62 G N 1.909 110.734 108.800 0.042 0.000 2.199 62 G HA2 -0.245 3.758 3.960 0.072 0.000 0.254 62 G HA3 -0.245 3.758 3.960 0.072 0.000 0.254 62 G C 0.415 175.341 174.900 0.043 0.000 0.982 62 G CA 0.320 45.443 45.100 0.038 0.000 0.632 62 G HN 0.814 nan 8.290 nan 0.000 0.529 63 S N -0.325 115.424 115.700 0.082 0.000 2.669 63 S HA 0.856 5.369 4.470 0.072 0.000 0.270 63 S C 0.176 174.838 174.600 0.104 0.000 1.225 63 S CA -0.428 57.845 58.200 0.121 0.000 0.991 63 S CB 2.099 65.477 63.200 0.297 0.000 0.987 63 S HN 0.742 nan 8.310 nan 0.000 0.552 64 L N -0.109 121.185 121.223 0.119 0.000 2.277 64 L HA 0.868 5.251 4.340 0.072 0.000 0.254 64 L C 0.360 177.394 176.870 0.274 0.000 1.044 64 L CA -0.911 54.024 54.840 0.159 0.000 0.842 64 L CB 2.316 44.392 42.059 0.028 0.000 1.422 64 L HN 0.956 nan 8.230 nan 0.000 0.422 65 G N 0.358 109.356 108.800 0.329 0.000 2.696 65 G HA2 0.774 4.777 3.960 0.072 0.000 0.295 65 G HA3 0.774 4.777 3.960 0.072 0.000 0.295 65 G C -1.680 173.312 174.900 0.153 0.000 1.398 65 G CA -0.360 44.892 45.100 0.255 0.000 0.920 65 G HN 0.368 nan 8.290 nan 0.000 0.492 66 I N 0.841 121.460 120.570 0.081 0.000 2.569 66 I HA 0.454 4.667 4.170 0.072 0.000 0.290 66 I C -0.341 175.774 176.117 -0.003 0.000 1.088 66 I CA -1.272 60.009 61.300 -0.032 0.000 1.047 66 I CB 2.352 40.331 38.000 -0.036 0.000 1.237 66 I HN 0.433 nan 8.210 nan 0.000 0.421 67 V N 4.790 124.685 119.914 -0.032 0.000 2.555 67 V HA 0.653 4.816 4.120 0.072 0.000 0.302 67 V C -0.929 175.146 176.094 -0.032 0.000 1.038 67 V CA -0.619 61.680 62.300 -0.002 0.000 0.887 67 V CB 2.021 33.857 31.823 0.021 0.000 0.991 67 V HN 0.435 nan 8.190 nan 0.000 0.434 68 L N 4.438 125.648 121.223 -0.021 0.000 2.365 68 L HA 1.005 5.388 4.340 0.072 0.000 0.273 68 L C 0.556 177.398 176.870 -0.046 0.000 1.000 68 L CA 0.303 55.124 54.840 -0.032 0.000 0.819 68 L CB 1.223 43.269 42.059 -0.023 0.000 1.284 68 L HN 1.094 nan 8.230 nan 0.000 0.418 69 G N 0.549 109.310 108.800 -0.064 0.000 2.911 69 G HA2 0.513 4.516 3.960 0.072 0.000 0.299 69 G HA3 0.513 4.516 3.960 0.072 0.000 0.299 69 G C 0.450 175.312 174.900 -0.064 0.000 1.283 69 G CA 0.167 45.206 45.100 -0.101 0.000 0.805 69 G HN 0.642 nan 8.290 nan 0.000 0.548 70 G N -0.147 108.607 108.800 -0.076 0.000 2.454 70 G HA2 0.052 4.055 3.960 0.072 0.000 0.214 70 G HA3 0.052 4.055 3.960 0.072 0.000 0.214 70 G C 1.941 176.810 174.900 -0.052 0.000 1.217 70 G CA 2.443 47.518 45.100 -0.043 0.000 0.799 70 G HN 1.370 nan 8.290 nan 0.000 0.538 71 S N -1.262 114.394 115.700 -0.074 0.000 2.492 71 S HA 0.381 4.893 4.470 0.072 0.000 0.218 71 S C 1.929 176.493 174.600 -0.061 0.000 1.016 71 S CA 1.037 59.194 58.200 -0.072 0.000 0.916 71 S CB 0.345 63.496 63.200 -0.081 0.000 0.791 71 S HN 1.651 nan 8.310 nan 0.000 0.513 72 G N 1.850 110.593 108.800 -0.096 0.000 2.199 72 G HA2 -0.308 3.695 3.960 0.072 0.000 0.254 72 G HA3 -0.308 3.695 3.960 0.072 0.000 0.254 72 G C 0.914 175.743 174.900 -0.119 0.000 0.982 72 G CA 0.407 45.448 45.100 -0.098 0.000 0.632 72 G HN 0.453 nan 8.290 nan 0.000 0.529 73 N N 0.892 119.519 118.700 -0.121 0.000 2.207 73 N HA -0.025 4.758 4.740 0.072 0.000 0.182 73 N C 2.429 177.868 175.510 -0.118 0.000 1.020 73 N CA 1.787 54.781 53.050 -0.093 0.000 0.858 73 N CB -0.786 37.660 38.487 -0.068 0.000 0.991 73 N HN 0.509 nan 8.380 nan 0.000 0.427 74 G N 0.953 109.622 108.800 -0.217 0.000 2.442 74 G HA2 -0.235 3.768 3.960 0.072 0.000 0.219 74 G HA3 -0.235 3.768 3.960 0.072 0.000 0.219 74 G C 1.512 176.245 174.900 -0.278 0.000 1.141 74 G CA 0.847 45.786 45.100 -0.268 0.000 0.763 74 G HN 0.307 nan 8.290 nan 0.000 0.554 75 E N 0.510 120.461 120.200 -0.415 0.000 2.047 75 E HA -0.091 4.302 4.350 0.072 0.000 0.191 75 E C 2.640 179.225 176.600 -0.025 0.000 0.987 75 E CA 1.565 57.849 56.400 -0.193 0.000 0.799 75 E CB -0.295 29.292 29.700 -0.189 0.000 0.752 75 E HN 0.701 nan 8.360 nan 0.000 0.449 76 Q N 0.575 120.348 119.800 -0.045 0.000 2.119 76 Q HA -0.070 4.313 4.340 0.072 0.000 0.201 76 Q C 1.943 177.954 176.000 0.018 0.000 0.972 76 Q CA 1.360 57.157 55.803 -0.011 0.000 0.847 76 Q CB -0.567 28.159 28.738 -0.020 0.000 0.903 76 Q HN 0.294 nan 8.270 nan 0.000 0.433 77 I N 1.132 121.716 120.570 0.023 0.000 2.163 77 I HA -0.299 3.914 4.170 0.072 0.000 0.243 77 I C 2.456 178.618 176.117 0.075 0.000 1.085 77 I CA 1.221 62.550 61.300 0.048 0.000 1.347 77 I CB -0.550 37.483 38.000 0.054 0.000 1.044 77 I HN 0.432 nan 8.210 nan 0.000 0.408 78 A N 0.644 123.536 122.820 0.119 0.000 1.877 78 A HA -0.169 4.194 4.320 0.072 0.000 0.216 78 A C 2.548 180.180 177.584 0.081 0.000 1.186 78 A CA 1.865 53.979 52.037 0.127 0.000 0.620 78 A CB -0.952 18.184 19.000 0.227 0.000 0.822 78 A HN 0.429 nan 8.150 nan 0.000 0.443 79 A N 0.132 122.996 122.820 0.073 0.000 1.940 79 A HA -0.206 4.157 4.320 0.072 0.000 0.219 79 A C 1.857 179.464 177.584 0.038 0.000 1.176 79 A CA 1.756 53.824 52.037 0.050 0.000 0.631 79 A CB -0.652 18.372 19.000 0.041 0.000 0.814 79 A HN 0.544 nan 8.150 nan 0.000 0.446 80 N N -0.201 118.523 118.700 0.040 0.000 2.520 80 N HA -0.072 4.711 4.740 0.072 0.000 0.185 80 N C 1.107 176.645 175.510 0.047 0.000 1.068 80 N CA 0.692 53.766 53.050 0.040 0.000 0.911 80 N CB -0.066 38.445 38.487 0.039 0.000 0.961 80 N HN 0.352 nan 8.380 nan 0.000 0.446 81 K N 0.473 120.901 120.400 0.047 0.000 2.366 81 K HA 0.095 4.458 4.320 0.072 0.000 0.198 81 K C 0.300 176.921 176.600 0.036 0.000 1.044 81 K CA 0.011 56.325 56.287 0.047 0.000 0.973 81 K CB -0.096 32.428 32.500 0.041 0.000 0.767 81 K HN -0.023 nan 8.250 nan 0.000 0.475 82 V N 4.440 124.370 119.914 0.026 0.000 2.521 82 V HA 0.036 4.199 4.120 0.072 0.000 0.286 82 V C -2.212 173.889 176.094 0.012 0.000 1.034 82 V CA -1.436 60.870 62.300 0.011 0.000 1.045 82 V CB 0.348 32.172 31.823 0.003 0.000 0.974 82 V HN 0.041 nan 8.190 nan 0.000 0.480 83 P HA 0.170 nan 4.420 nan 0.000 0.262 83 P C 0.993 178.289 177.300 -0.006 0.000 1.182 83 P CA 1.437 64.536 63.100 -0.002 0.000 0.761 83 P CB 0.476 32.165 31.700 -0.019 0.000 0.795 84 G N 1.994 110.794 108.800 -0.000 0.000 2.225 84 G HA2 -0.208 3.795 3.960 0.072 0.000 0.254 84 G HA3 -0.208 3.795 3.960 0.072 0.000 0.254 84 G C 0.418 175.313 174.900 -0.009 0.000 0.988 84 G CA 0.031 45.127 45.100 -0.008 0.000 0.625 84 G HN 0.863 nan 8.290 nan 0.000 0.527 85 A N 0.161 122.981 122.820 0.000 0.000 2.354 85 A HA 0.798 5.161 4.320 0.072 0.000 0.269 85 A C 0.543 178.131 177.584 0.007 0.000 1.109 85 A CA -0.008 52.031 52.037 0.003 0.000 0.800 85 A CB 0.430 19.436 19.000 0.010 0.000 1.045 85 A HN 0.500 nan 8.150 nan 0.000 0.489 86 R N 1.220 121.721 120.500 0.002 0.000 2.468 86 R HA 0.390 4.773 4.340 0.072 0.000 0.302 86 R C -1.578 174.731 176.300 0.015 0.000 1.041 86 R CA -0.227 55.874 56.100 0.003 0.000 0.899 86 R CB 1.527 31.812 30.300 -0.024 0.000 1.167 86 R HN 0.647 nan 8.270 nan 0.000 0.483 87 C N 3.485 122.794 119.300 0.013 0.000 2.293 87 C HA 0.725 5.228 4.460 0.072 0.000 0.323 87 C C 0.588 175.574 174.990 -0.007 0.000 1.240 87 C CA -0.274 58.744 59.018 -0.000 0.000 1.497 87 C CB -0.184 27.555 27.740 -0.002 0.000 2.171 87 C HN 0.922 nan 8.230 nan 0.000 0.465 88 A N 5.857 128.664 122.820 -0.021 0.000 2.287 88 A HA 0.631 4.994 4.320 0.072 0.000 0.273 88 A C -0.450 177.115 177.584 -0.033 0.000 1.091 88 A CA -0.447 51.583 52.037 -0.013 0.000 0.817 88 A CB 0.469 19.465 19.000 -0.007 0.000 1.069 88 A HN 0.913 nan 8.150 nan 0.000 0.492 89 L N 1.906 123.141 121.223 0.021 0.000 2.257 89 L HA 0.586 4.969 4.340 0.072 0.000 0.290 89 L C 0.126 177.055 176.870 0.099 0.000 1.044 89 L CA -0.043 54.829 54.840 0.053 0.000 0.810 89 L CB 0.396 42.513 42.059 0.096 0.000 1.193 89 L HN 0.764 nan 8.230 nan 0.000 0.425 90 A N 7.247 130.076 122.820 0.015 0.000 2.252 90 A HA 0.441 4.804 4.320 0.072 0.000 0.309 90 A C 0.229 177.858 177.584 0.074 0.000 1.285 90 A CA -0.701 51.308 52.037 -0.047 0.000 0.900 90 A CB 0.099 19.002 19.000 -0.162 0.000 1.157 90 A HN 0.886 nan 8.150 nan 0.000 0.536 91 W N 2.467 123.767 121.300 -0.001 0.000 2.862 91 W HA 0.408 5.120 4.660 0.086 0.000 0.376 91 W C -0.243 176.306 176.519 0.050 0.000 1.028 91 W CA 0.260 57.670 57.345 0.108 0.000 1.757 91 W CB -1.051 28.497 29.460 0.148 0.000 1.128 91 W HN 0.875 nan 8.180 nan 0.000 0.566 92 S N -1.536 113.945 115.700 -0.364 0.000 2.587 92 S HA 0.319 4.832 4.470 0.072 0.000 0.269 92 S C 0.120 174.533 174.600 -0.313 0.000 1.154 92 S CA -0.424 57.553 58.200 -0.371 0.000 0.824 92 S CB 2.218 65.033 63.200 -0.643 0.000 1.118 92 S HN -0.201 nan 8.310 nan 0.000 0.462 93 V N 1.571 121.355 119.914 -0.217 0.000 2.392 93 V HA -0.198 3.965 4.120 0.072 0.000 0.249 93 V C 2.890 178.880 176.094 -0.172 0.000 1.059 93 V CA 2.523 64.731 62.300 -0.153 0.000 1.051 93 V CB -0.961 30.802 31.823 -0.101 0.000 0.658 93 V HN 0.971 nan 8.190 nan 0.000 0.455 94 Q N 0.251 119.912 119.800 -0.231 0.000 2.050 94 Q HA -0.225 4.158 4.340 0.072 0.000 0.202 94 Q C 2.321 178.164 176.000 -0.262 0.000 0.980 94 Q CA 2.477 58.144 55.803 -0.227 0.000 0.840 94 Q CB -0.186 28.407 28.738 -0.242 0.000 0.898 94 Q HN 0.815 nan 8.270 nan 0.000 0.424 95 T N -1.926 112.393 114.554 -0.391 0.000 2.904 95 T HA 0.086 4.479 4.350 0.072 0.000 0.267 95 T C 1.877 176.462 174.700 -0.191 0.000 1.059 95 T CA 0.837 62.732 62.100 -0.342 0.000 1.137 95 T CB -0.330 68.208 68.868 -0.551 0.000 0.879 95 T HN 0.341 nan 8.240 nan 0.000 0.467 96 A N 1.873 124.596 122.820 -0.162 0.000 1.902 96 A HA 0.350 4.713 4.320 0.072 0.000 0.217 96 A C 2.778 180.396 177.584 0.058 0.000 1.181 96 A CA 1.731 53.755 52.037 -0.022 0.000 0.623 96 A CB -1.322 17.673 19.000 -0.009 0.000 0.818 96 A HN 0.696 nan 8.150 nan 0.000 0.443 97 A N -0.288 122.518 122.820 -0.023 0.000 1.873 97 A HA 0.032 4.395 4.320 0.072 0.000 0.215 97 A C 2.138 179.699 177.584 -0.039 0.000 1.186 97 A CA 1.364 53.390 52.037 -0.019 0.000 0.616 97 A CB -0.615 18.356 19.000 -0.049 0.000 0.823 97 A HN 0.445 nan 8.150 nan 0.000 0.442 98 L N -0.581 120.570 121.223 -0.119 0.000 2.131 98 L HA -0.198 4.185 4.340 0.072 0.000 0.210 98 L C 3.053 179.867 176.870 -0.093 0.000 1.092 98 L CA 0.891 55.599 54.840 -0.220 0.000 0.759 98 L CB -0.517 41.347 42.059 -0.326 0.000 0.903 98 L HN 0.450 nan 8.230 nan 0.000 0.435 99 A N -0.090 122.720 122.820 -0.016 0.000 1.908 99 A HA -0.192 4.171 4.320 0.072 0.000 0.218 99 A C 2.404 180.049 177.584 0.103 0.000 1.181 99 A CA 1.385 53.456 52.037 0.056 0.000 0.627 99 A CB -0.331 18.726 19.000 0.095 0.000 0.818 99 A HN 0.252 nan 8.150 nan 0.000 0.445 100 R N -0.561 120.011 120.500 0.121 0.000 2.057 100 R HA -0.066 4.317 4.340 0.072 0.000 0.229 100 R C 2.139 178.580 176.300 0.235 0.000 1.136 100 R CA 1.508 57.676 56.100 0.113 0.000 0.952 100 R CB -0.896 29.426 30.300 0.037 0.000 0.848 100 R HN 0.813 nan 8.270 nan 0.000 0.430 101 E N -0.186 120.132 120.200 0.197 0.000 2.072 101 E HA -0.156 4.237 4.350 0.072 0.000 0.191 101 E C 1.670 178.481 176.600 0.352 0.000 0.985 101 E CA 1.096 57.654 56.400 0.265 0.000 0.801 101 E CB 0.131 29.928 29.700 0.162 0.000 0.750 101 E HN 0.537 nan 8.360 nan 0.000 0.452 102 H N -1.493 117.547 119.070 -0.050 0.000 2.476 102 H HA 0.152 4.720 4.556 0.019 0.000 0.292 102 H C 1.209 176.492 175.328 -0.075 0.000 1.019 102 H CA 0.331 56.142 56.048 -0.396 0.000 1.330 102 H CB 0.517 30.061 29.762 -0.364 0.000 1.451 102 H HN 0.095 nan 8.280 nan 0.000 0.535 103 N N 0.919 119.685 118.700 0.110 0.000 2.236 103 N HA -0.079 4.704 4.740 0.072 0.000 0.196 103 N C 0.197 175.588 175.510 -0.198 0.000 1.114 103 N CA 0.110 53.160 53.050 0.001 0.000 0.859 103 N CB 0.235 38.735 38.487 0.021 0.000 0.982 103 N HN 0.215 nan 8.380 nan 0.000 0.493 104 N N 1.381 119.888 118.700 -0.322 0.000 2.708 104 N HA -0.217 4.566 4.740 0.072 0.000 0.251 104 N C -0.595 174.741 175.510 -0.289 0.000 1.017 104 N CA 0.552 53.236 53.050 -0.609 0.000 0.742 104 N CB -1.183 36.353 38.487 -1.585 0.000 0.943 104 N HN 0.355 nan 8.380 nan 0.000 0.539 105 A N 0.397 123.171 122.820 -0.076 0.000 2.522 105 A HA 0.128 4.491 4.320 0.072 0.000 0.256 105 A C 1.220 178.869 177.584 0.107 0.000 1.086 105 A CA 0.243 52.301 52.037 0.035 0.000 0.763 105 A CB 0.267 19.340 19.000 0.122 0.000 1.024 105 A HN 0.546 nan 8.150 nan 0.000 0.502 106 Q N 1.436 121.281 119.800 0.075 0.000 2.389 106 Q HA 0.266 4.649 4.340 0.072 0.000 0.204 106 Q C -0.457 175.731 176.000 0.313 0.000 0.944 106 Q CA 0.815 56.694 55.803 0.126 0.000 0.908 106 Q CB -0.085 28.683 28.738 0.050 0.000 1.002 106 Q HN 0.700 nan 8.270 nan 0.000 0.493 107 L N 0.242 121.610 121.223 0.241 0.000 2.371 107 L HA 0.570 4.953 4.340 0.072 0.000 0.262 107 L C -0.754 176.017 176.870 -0.166 0.000 1.006 107 L CA -1.079 53.827 54.840 0.110 0.000 0.818 107 L CB 2.078 44.163 42.059 0.043 0.000 1.354 107 L HN 0.043 nan 8.230 nan 0.000 0.415 108 I N -1.637 118.623 120.570 -0.517 0.000 2.689 108 I HA 0.911 5.124 4.170 0.072 0.000 0.299 108 I C 0.053 176.005 176.117 -0.275 0.000 1.059 108 I CA -0.743 60.269 61.300 -0.480 0.000 1.055 108 I CB 2.091 39.605 38.000 -0.809 0.000 1.243 108 I HN 0.533 nan 8.210 nan 0.000 0.425 109 G N 5.130 113.833 108.800 -0.161 0.000 2.377 109 G HA2 0.715 4.718 3.960 0.072 0.000 0.299 109 G HA3 0.715 4.718 3.960 0.072 0.000 0.299 109 G C -0.800 174.053 174.900 -0.079 0.000 1.150 109 G CA -0.667 44.373 45.100 -0.100 0.000 0.847 109 G HN 0.610 nan 8.290 nan 0.000 0.501 110 I N 0.886 121.424 120.570 -0.053 0.000 2.545 110 I HA 0.397 4.610 4.170 0.072 0.000 0.292 110 I C 0.550 176.696 176.117 0.048 0.000 1.040 110 I CA -1.040 60.267 61.300 0.011 0.000 1.068 110 I CB 2.590 40.574 38.000 -0.027 0.000 1.251 110 I HN 0.567 nan 8.210 nan 0.000 0.424 111 G N 3.305 112.181 108.800 0.125 0.000 2.546 111 G HA2 0.349 4.352 3.960 0.072 0.000 0.320 111 G HA3 0.349 4.352 3.960 0.072 0.000 0.320 111 G C 0.949 175.906 174.900 0.096 0.000 0.984 111 G CA -0.205 44.931 45.100 0.059 0.000 1.183 111 G HN 0.941 nan 8.290 nan 0.000 0.443 112 G N 2.185 111.024 108.800 0.064 0.000 2.475 112 G HA2 -0.235 3.768 3.960 0.072 0.000 0.220 112 G HA3 -0.235 3.768 3.960 0.072 0.000 0.220 112 G C 1.690 176.610 174.900 0.033 0.000 1.125 112 G CA 0.284 45.425 45.100 0.068 0.000 0.755 112 G HN 0.605 nan 8.290 nan 0.000 0.565 113 R N -0.597 119.898 120.500 -0.008 0.000 2.307 113 R HA 0.164 4.547 4.340 0.072 0.000 0.199 113 R C 1.786 178.029 176.300 -0.096 0.000 1.000 113 R CA 0.415 56.495 56.100 -0.033 0.000 1.023 113 R CB -0.017 30.266 30.300 -0.028 0.000 0.908 113 R HN 0.301 nan 8.270 nan 0.000 0.473 114 M N -0.292 119.188 119.600 -0.199 0.000 2.441 114 M HA 0.136 4.659 4.480 0.072 0.000 0.244 114 M C -0.148 175.811 176.300 -0.569 0.000 1.122 114 M CA 0.765 55.813 55.300 -0.421 0.000 1.041 114 M CB 0.063 32.300 32.600 -0.605 0.000 1.438 114 M HN 0.018 nan 8.290 nan 0.000 0.484 115 H N -0.588 118.490 119.070 0.013 0.000 2.961 115 H HA 0.326 4.925 4.556 0.071 0.000 0.371 115 H C -0.073 175.255 175.328 0.001 0.000 1.190 115 H CA -0.735 55.322 56.048 0.014 0.000 1.138 115 H CB 1.110 30.882 29.762 0.016 0.000 1.816 115 H HN 0.036 nan 8.280 nan 0.000 0.551 116 T N -1.648 112.983 114.554 0.129 0.000 2.802 116 T HA 0.108 4.501 4.350 0.072 0.000 0.305 116 T C 1.641 176.368 174.700 0.046 0.000 1.053 116 T CA -0.532 61.605 62.100 0.061 0.000 1.058 116 T CB 0.567 69.457 68.868 0.037 0.000 0.988 116 T HN 0.274 nan 8.240 nan 0.000 0.539 117 V N 2.068 121.988 119.914 0.010 0.000 2.332 117 V HA -0.175 3.988 4.120 0.072 0.000 0.248 117 V C 3.109 179.169 176.094 -0.057 0.000 1.055 117 V CA 2.352 64.638 62.300 -0.023 0.000 1.038 117 V CB -1.750 30.054 31.823 -0.033 0.000 0.651 117 V HN 1.096 nan 8.190 nan 0.000 0.450 118 A N -0.311 122.481 122.820 -0.047 0.000 1.883 118 A HA -0.282 4.081 4.320 0.072 0.000 0.217 118 A C 2.175 179.716 177.584 -0.071 0.000 1.186 118 A CA 2.111 54.108 52.037 -0.065 0.000 0.624 118 A CB -0.530 18.448 19.000 -0.038 0.000 0.822 118 A HN 0.632 nan 8.150 nan 0.000 0.444 119 E N -0.374 119.803 120.200 -0.039 0.000 2.077 119 E HA -0.087 4.306 4.350 0.072 0.000 0.193 119 E C 2.303 178.817 176.600 -0.144 0.000 0.989 119 E CA 0.990 57.356 56.400 -0.057 0.000 0.800 119 E CB -0.289 29.426 29.700 0.024 0.000 0.746 119 E HN 0.629 nan 8.360 nan 0.000 0.452 120 A N 1.012 123.755 122.820 -0.128 0.000 1.902 120 A HA -0.144 4.219 4.320 0.072 0.000 0.217 120 A C 2.163 179.658 177.584 -0.148 0.000 1.181 120 A CA 1.011 52.949 52.037 -0.165 0.000 0.623 120 A CB -0.580 18.376 19.000 -0.073 0.000 0.818 120 A HN 0.140 nan 8.150 nan 0.000 0.443 121 L N -0.907 120.216 121.223 -0.167 0.000 2.141 121 L HA -0.155 4.228 4.340 0.072 0.000 0.209 121 L C 2.999 179.781 176.870 -0.148 0.000 1.094 121 L CA 0.889 55.580 54.840 -0.249 0.000 0.763 121 L CB -0.520 41.232 42.059 -0.510 0.000 0.908 121 L HN 0.449 nan 8.230 nan 0.000 0.437 122 A N 0.307 123.057 122.820 -0.116 0.000 1.929 122 A HA -0.113 4.250 4.320 0.072 0.000 0.216 122 A C 2.201 179.750 177.584 -0.058 0.000 1.176 122 A CA 1.091 53.090 52.037 -0.064 0.000 0.628 122 A CB -0.468 18.493 19.000 -0.065 0.000 0.816 122 A HN 0.308 nan 8.150 nan 0.000 0.444 123 I N -0.454 120.052 120.570 -0.106 0.000 2.179 123 I HA -0.226 3.987 4.170 0.072 0.000 0.242 123 I C 2.348 178.452 176.117 -0.021 0.000 1.088 123 I CA 1.154 62.389 61.300 -0.108 0.000 1.357 123 I CB -0.289 37.587 38.000 -0.207 0.000 1.051 123 I HN 0.150 nan 8.210 nan 0.000 0.409 124 V N 0.733 120.643 119.914 -0.006 0.000 2.332 124 V HA -0.312 3.851 4.120 0.072 0.000 0.248 124 V C 2.078 178.249 176.094 0.128 0.000 1.055 124 V CA 2.036 64.385 62.300 0.082 0.000 1.038 124 V CB -0.681 31.192 31.823 0.083 0.000 0.651 124 V HN 0.413 nan 8.190 nan 0.000 0.450 125 D N 0.428 120.895 120.400 0.111 0.000 2.097 125 D HA -0.130 4.553 4.640 0.072 0.000 0.195 125 D C 2.243 178.584 176.300 0.068 0.000 0.989 125 D CA 1.701 55.769 54.000 0.113 0.000 0.827 125 D CB -0.394 40.479 40.800 0.123 0.000 0.966 125 D HN 0.442 nan 8.370 nan 0.000 0.456 126 A N 0.376 123.228 122.820 0.054 0.000 1.933 126 A HA -0.182 4.181 4.320 0.072 0.000 0.218 126 A C 2.084 179.711 177.584 0.071 0.000 1.175 126 A CA 1.006 53.065 52.037 0.038 0.000 0.628 126 A CB -0.909 18.096 19.000 0.008 0.000 0.814 126 A HN 0.241 nan 8.150 nan 0.000 0.444 127 F N 1.075 120.995 119.950 -0.051 0.000 2.113 127 F HA -0.136 4.430 4.527 0.065 0.000 0.297 127 F C 2.174 177.946 175.800 -0.047 0.000 1.103 127 F CA 2.016 59.985 58.000 -0.051 0.000 1.248 127 F CB -0.251 38.713 39.000 -0.059 0.000 0.999 127 F HN 0.127 nan 8.300 nan 0.000 0.475 128 V N -1.963 117.848 119.914 -0.172 0.000 3.541 128 V HA 0.045 4.208 4.120 0.072 0.000 0.267 128 V C 1.597 177.597 176.094 -0.158 0.000 1.213 128 V CA 1.599 63.716 62.300 -0.305 0.000 1.149 128 V CB -1.291 30.309 31.823 -0.371 0.000 0.822 128 V HN 0.514 nan 8.190 nan 0.000 0.462 129 T N -3.765 110.743 114.554 -0.077 0.000 2.990 129 T HA 0.162 4.555 4.350 0.072 0.000 0.250 129 T C 0.836 175.519 174.700 -0.029 0.000 1.041 129 T CA 0.485 62.573 62.100 -0.021 0.000 1.010 129 T CB -0.239 68.639 68.868 0.016 0.000 1.003 129 T HN 0.412 nan 8.240 nan 0.000 0.499 130 T N 5.394 119.919 114.554 -0.049 0.000 2.761 130 T HA 0.438 4.831 4.350 0.072 0.000 0.296 130 T C -2.594 172.100 174.700 -0.008 0.000 0.934 130 T CA -0.974 61.114 62.100 -0.019 0.000 1.091 130 T CB 1.092 69.956 68.868 -0.007 0.000 0.896 130 T HN 0.242 nan 8.240 nan 0.000 0.515 131 P HA 0.067 nan 4.420 nan 0.000 0.275 131 P C -0.197 177.191 177.300 0.146 0.000 1.228 131 P CA -0.825 62.312 63.100 0.062 0.000 0.786 131 P CB 0.637 32.356 31.700 0.031 0.000 0.927 132 W N 3.492 124.777 121.300 -0.024 0.000 2.308 132 W HA 0.006 4.705 4.660 0.065 0.000 0.324 132 W C 0.911 177.444 176.519 0.024 0.000 1.387 132 W CA -0.057 57.288 57.345 0.000 0.000 1.250 132 W CB 0.640 30.099 29.460 -0.002 0.000 1.257 132 W HN 0.526 nan 8.180 nan 0.000 0.554 133 S N 4.294 119.799 115.700 -0.326 0.000 2.402 133 S HA -0.208 4.305 4.470 0.072 0.000 0.229 133 S C 1.043 175.143 174.600 -0.834 0.000 1.021 133 S CA 1.470 59.392 58.200 -0.464 0.000 0.974 133 S CB -0.236 62.847 63.200 -0.195 0.000 0.800 133 S HN 0.739 nan 8.310 nan 0.000 0.484 134 K N 0.155 119.435 120.400 -1.866 0.000 3.274 134 K HA -0.170 4.193 4.320 0.072 0.000 0.300 134 K C 0.286 176.542 176.600 -0.574 0.000 1.230 134 K CA 0.393 55.920 56.287 -1.267 0.000 0.884 134 K CB -2.697 29.420 32.500 -0.637 0.000 1.242 134 K HN 0.665 nan 8.250 nan 0.000 0.467 135 A N 1.418 123.950 122.820 -0.481 0.000 2.462 135 A HA 0.059 4.422 4.320 0.072 0.000 0.243 135 A C 1.483 178.965 177.584 -0.171 0.000 1.076 135 A CA 0.403 52.290 52.037 -0.251 0.000 0.773 135 A CB 0.668 19.527 19.000 -0.235 0.000 1.010 135 A HN 0.389 nan 8.150 nan 0.000 0.493 136 Q N 1.287 121.003 119.800 -0.141 0.000 2.045 136 Q HA -0.273 4.110 4.340 0.072 0.000 0.206 136 Q C 2.146 178.108 176.000 -0.063 0.000 0.991 136 Q CA 2.516 58.274 55.803 -0.075 0.000 0.851 136 Q CB -0.186 28.508 28.738 -0.073 0.000 0.911 136 Q HN 0.884 nan 8.270 nan 0.000 0.418 137 R N -1.349 119.052 120.500 -0.164 0.000 2.115 137 R HA -0.161 4.222 4.340 0.072 0.000 0.230 137 R C 1.652 177.922 176.300 -0.050 0.000 1.111 137 R CA 1.877 57.889 56.100 -0.146 0.000 0.976 137 R CB -0.709 29.453 30.300 -0.229 0.000 0.870 137 R HN 0.515 nan 8.270 nan 0.000 0.445 138 H N 0.024 119.127 119.070 0.055 0.000 2.363 138 H HA -0.067 4.520 4.556 0.052 0.000 0.301 138 H C 2.156 177.661 175.328 0.294 0.000 1.074 138 H CA 1.243 57.400 56.048 0.181 0.000 1.354 138 H CB 0.100 30.019 29.762 0.262 0.000 1.397 138 H HN 0.212 nan 8.280 nan 0.000 0.516 139 Q N 1.422 121.477 119.800 0.424 0.000 2.119 139 Q HA -0.129 4.254 4.340 0.072 0.000 0.201 139 Q C 2.275 178.387 176.000 0.187 0.000 0.972 139 Q CA 1.333 57.347 55.803 0.352 0.000 0.847 139 Q CB -0.051 28.870 28.738 0.305 0.000 0.903 139 Q HN 0.291 nan 8.270 nan 0.000 0.433 140 R N -0.495 120.082 120.500 0.128 0.000 2.091 140 R HA -0.118 4.265 4.340 0.072 0.000 0.238 140 R C 2.148 178.500 176.300 0.086 0.000 1.136 140 R CA 1.638 57.788 56.100 0.082 0.000 0.959 140 R CB -0.016 30.312 30.300 0.046 0.000 0.856 140 R HN 0.190 nan 8.270 nan 0.000 0.437 141 R N -0.080 120.485 120.500 0.107 0.000 2.075 141 R HA -0.027 4.356 4.340 0.072 0.000 0.232 141 R C 2.322 178.675 176.300 0.089 0.000 1.126 141 R CA 1.515 57.674 56.100 0.098 0.000 0.963 141 R CB -0.271 30.101 30.300 0.121 0.000 0.858 141 R HN 0.261 nan 8.270 nan 0.000 0.435 142 I N 0.958 121.588 120.570 0.100 0.000 2.226 142 I HA -0.276 3.937 4.170 0.072 0.000 0.245 142 I C 1.433 177.585 176.117 0.058 0.000 1.100 142 I CA 1.260 62.595 61.300 0.058 0.000 1.374 142 I CB -0.235 37.778 38.000 0.021 0.000 1.057 142 I HN 0.114 nan 8.210 nan 0.000 0.413 143 D N 0.819 121.263 120.400 0.072 0.000 2.144 143 D HA -0.120 4.563 4.640 0.072 0.000 0.199 143 D C 2.242 178.582 176.300 0.066 0.000 0.984 143 D CA 1.275 55.314 54.000 0.064 0.000 0.834 143 D CB -0.149 40.690 40.800 0.065 0.000 0.955 143 D HN 0.323 nan 8.370 nan 0.000 0.465 144 I N 0.213 120.825 120.570 0.070 0.000 2.179 144 I HA -0.235 3.978 4.170 0.072 0.000 0.242 144 I C 2.275 178.454 176.117 0.103 0.000 1.088 144 I CA 0.507 61.852 61.300 0.076 0.000 1.357 144 I CB -0.089 37.947 38.000 0.061 0.000 1.051 144 I HN 0.012 nan 8.210 nan 0.000 0.409 145 L N 1.070 122.349 121.223 0.093 0.000 2.046 145 L HA -0.137 4.246 4.340 0.072 0.000 0.208 145 L C 2.521 179.481 176.870 0.151 0.000 1.077 145 L CA 2.079 56.994 54.840 0.125 0.000 0.747 145 L CB -0.790 41.319 42.059 0.084 0.000 0.896 145 L HN 0.195 nan 8.230 nan 0.000 0.432 146 A N -0.975 121.901 122.820 0.093 0.000 1.933 146 A HA -0.220 4.142 4.320 0.072 0.000 0.218 146 A C 2.237 179.857 177.584 0.060 0.000 1.175 146 A CA 1.605 53.681 52.037 0.065 0.000 0.628 146 A CB -0.583 18.439 19.000 0.036 0.000 0.814 146 A HN 0.518 nan 8.150 nan 0.000 0.444 147 E N -1.076 119.170 120.200 0.078 0.000 2.106 147 E HA -0.190 4.203 4.350 0.072 0.000 0.192 147 E C 1.699 178.349 176.600 0.084 0.000 0.984 147 E CA 1.474 57.912 56.400 0.063 0.000 0.806 147 E CB -0.557 29.184 29.700 0.068 0.000 0.750 147 E HN 0.696 nan 8.360 nan 0.000 0.458 148 Y N 1.068 121.393 120.300 0.042 0.000 2.242 148 Y HA -0.102 4.491 4.550 0.072 0.000 0.291 148 Y C 1.925 177.891 175.900 0.110 0.000 1.137 148 Y CA 2.014 60.160 58.100 0.076 0.000 1.181 148 Y CB 0.056 38.563 38.460 0.078 0.000 0.989 148 Y HN 0.081 nan 8.280 nan 0.000 0.527 149 E N 0.005 120.209 120.200 0.006 0.000 2.110 149 E HA -0.249 4.144 4.350 0.072 0.000 0.193 149 E C 2.291 178.736 176.600 -0.258 0.000 0.988 149 E CA 0.973 57.319 56.400 -0.090 0.000 0.804 149 E CB -0.167 29.547 29.700 0.023 0.000 0.745 149 E HN 0.441 nan 8.360 nan 0.000 0.458 150 R N -0.240 120.156 120.500 -0.173 0.000 2.092 150 R HA -0.078 4.305 4.340 0.072 0.000 0.231 150 R C 1.812 177.962 176.300 -0.249 0.000 1.119 150 R CA 1.521 57.516 56.100 -0.177 0.000 0.970 150 R CB 0.113 30.361 30.300 -0.087 0.000 0.864 150 R HN -0.005 nan 8.270 nan 0.000 0.440 151 T N -1.984 112.416 114.554 -0.256 0.000 2.954 151 T HA 0.112 4.505 4.350 0.072 0.000 0.252 151 T C -0.343 174.252 174.700 -0.175 0.000 0.983 151 T CA -0.102 61.889 62.100 -0.181 0.000 0.941 151 T CB 0.145 68.970 68.868 -0.071 0.000 1.141 151 T HN 0.519 nan 8.240 nan 0.000 0.500 152 H N 1.362 120.191 119.070 -0.401 0.000 2.781 152 H HA -0.130 4.469 4.556 0.071 0.000 0.301 152 H C -0.460 174.790 175.328 -0.129 0.000 1.124 152 H CA 0.436 56.166 56.048 -0.530 0.000 1.154 152 H CB -0.931 28.638 29.762 -0.322 0.000 1.355 152 H HN 0.471 nan 8.280 nan 0.000 0.385 153 E N 0.759 121.020 120.200 0.102 0.000 2.081 153 E HA 0.488 4.881 4.350 0.072 0.000 0.281 153 E C 0.055 176.840 176.600 0.307 0.000 0.986 153 E CA -0.128 56.373 56.400 0.169 0.000 0.796 153 E CB 1.209 30.967 29.700 0.096 0.000 1.085 153 E HN 0.407 nan 8.360 nan 0.000 0.398 154 A N 5.687 128.689 122.820 0.302 0.000 2.548 154 A HA 0.157 4.519 4.320 0.072 0.000 0.247 154 A C -1.874 175.780 177.584 0.117 0.000 1.067 154 A CA -1.042 51.118 52.037 0.206 0.000 0.757 154 A CB -0.408 18.645 19.000 0.087 0.000 0.996 154 A HN 0.379 nan 8.150 nan 0.000 0.504 155 P HA 0.251 nan 4.420 nan 0.000 0.268 155 P C -2.403 174.914 177.300 0.029 0.000 1.205 155 P CA -0.893 62.242 63.100 0.058 0.000 0.771 155 P CB -0.285 31.443 31.700 0.047 0.000 0.858 156 P HA 0.064 nan 4.420 nan 0.000 0.269 156 P C -0.537 176.769 177.300 0.010 0.000 1.209 156 P CA 0.027 63.138 63.100 0.019 0.000 0.776 156 P CB 0.414 32.126 31.700 0.020 0.000 0.876 157 V N 4.710 124.627 119.914 0.006 0.000 2.432 157 V HA 0.176 4.339 4.120 0.072 0.000 0.275 157 V C -1.652 174.445 176.094 0.005 0.000 1.043 157 V CA -1.318 60.983 62.300 0.002 0.000 0.925 157 V CB 0.150 31.972 31.823 -0.002 0.000 0.985 157 V HN 0.624 nan 8.190 nan 0.000 0.466 158 P HA 0.342 nan 4.420 nan 0.000 0.261 158 P C 0.189 177.492 177.300 0.006 0.000 1.158 158 P CA 0.721 63.825 63.100 0.006 0.000 0.758 158 P CB 0.110 31.814 31.700 0.006 0.000 0.763 159 G N 0.000 108.804 108.800 0.006 0.000 5.446 159 G HA2 0.000 4.003 3.960 0.072 0.000 0.244 159 G HA3 0.000 4.003 3.960 0.072 0.000 0.244 159 G CA 0.000 nan 45.100 nan 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925