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 2vvq_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 EAPPVPGAP 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 0.000 174.927 174.900 0.044 0.000 0.946 3 G CA 0.000 45.043 45.100 -0.094 0.000 0.502 4 M N 0.551 120.255 119.600 0.175 0.000 2.618 4 M HA 0.685 5.165 4.480 -0.000 0.000 0.281 4 M C -0.711 175.614 176.300 0.042 0.000 1.267 4 M CA -1.180 54.174 55.300 0.091 0.000 0.845 4 M CB 2.119 34.759 32.600 0.065 0.000 1.732 4 M HN 0.338 nan 8.290 nan 0.000 0.461 5 R N 1.054 121.534 120.500 -0.033 0.000 2.347 5 R HA 0.553 4.893 4.340 -0.000 0.000 0.304 5 R C -1.159 175.031 176.300 -0.183 0.000 1.072 5 R CA -0.385 55.625 56.100 -0.151 0.000 0.980 5 R CB 0.951 31.126 30.300 -0.208 0.000 0.986 5 R HN 0.519 nan 8.270 nan 0.000 0.448 6 V N 5.065 124.843 119.914 -0.227 0.000 2.409 6 V HA 0.210 4.330 4.120 -0.000 0.000 0.290 6 V C -0.839 175.127 176.094 -0.213 0.000 1.017 6 V CA -0.967 61.254 62.300 -0.131 0.000 0.841 6 V CB 0.914 32.719 31.823 -0.030 0.000 1.003 6 V HN 0.608 nan 8.190 nan 0.000 0.426 7 Y N 5.320 125.659 120.300 0.064 0.000 2.359 7 Y HA 0.578 5.128 4.550 0.000 0.000 0.334 7 Y C 0.068 176.003 175.900 0.059 0.000 1.058 7 Y CA -0.257 57.880 58.100 0.060 0.000 1.244 7 Y CB 0.842 39.339 38.460 0.061 0.000 1.187 7 Y HN 0.469 nan 8.280 nan 0.000 0.510 8 L N 3.044 124.370 121.223 0.172 0.000 2.346 8 L HA 0.863 5.203 4.340 -0.000 0.000 0.274 8 L C 0.310 177.250 176.870 0.117 0.000 1.007 8 L CA -0.497 54.409 54.840 0.110 0.000 0.818 8 L CB 2.119 44.206 42.059 0.047 0.000 1.284 8 L HN 0.752 nan 8.230 nan 0.000 0.424 9 G N 1.084 109.943 108.800 0.098 0.000 2.638 9 G HA2 0.850 4.810 3.960 -0.000 0.000 0.302 9 G HA3 0.850 4.810 3.960 -0.000 0.000 0.302 9 G C -1.799 173.129 174.900 0.047 0.000 1.365 9 G CA -0.380 44.791 45.100 0.118 0.000 0.987 9 G HN 0.811 nan 8.290 nan 0.000 0.495 10 A N 1.721 124.505 122.820 -0.060 0.000 2.594 10 A HA 0.768 5.088 4.320 -0.000 0.000 0.295 10 A C -0.770 176.685 177.584 -0.216 0.000 1.071 10 A CA -0.643 51.348 52.037 -0.077 0.000 0.685 10 A CB 1.742 20.708 19.000 -0.057 0.000 1.285 10 A HN 0.895 nan 8.150 nan 0.000 0.405 11 D N -0.121 120.245 120.400 -0.056 0.000 2.506 11 D HA 0.169 4.809 4.640 -0.000 0.000 0.272 11 D C 1.391 177.608 176.300 -0.139 0.000 1.214 11 D CA 0.238 54.195 54.000 -0.072 0.000 1.067 11 D CB -0.093 40.725 40.800 0.030 0.000 1.117 11 D HN 0.729 nan 8.370 nan 0.000 0.578 12 H N -1.194 117.846 119.070 -0.050 0.000 2.390 12 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 12 H C 1.464 176.874 175.328 0.137 0.000 1.106 12 H CA 1.719 57.697 56.048 -0.116 0.000 1.297 12 H CB -0.649 28.853 29.762 -0.434 0.000 1.375 12 H HN 0.447 nan 8.280 nan 0.000 0.509 13 A N 1.039 123.658 122.820 -0.334 0.000 2.014 13 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 13 A C 2.583 180.176 177.584 0.015 0.000 1.163 13 A CA 1.079 53.077 52.037 -0.065 0.000 0.652 13 A CB -0.630 18.263 19.000 -0.179 0.000 0.808 13 A HN 0.604 nan 8.150 nan 0.000 0.449 14 G N -2.811 105.985 108.800 -0.007 0.000 3.277 14 G HA2 0.203 4.163 3.960 -0.000 0.000 0.243 14 G HA3 0.203 4.163 3.960 -0.000 0.000 0.243 14 G C 0.957 175.887 174.900 0.051 0.000 1.107 14 G CA 0.520 45.629 45.100 0.016 0.000 0.771 14 G HN 0.465 nan 8.290 nan 0.000 0.544 15 Y N 1.548 121.857 120.300 0.015 0.000 2.133 15 Y HA -0.090 4.460 4.550 -0.000 0.000 0.287 15 Y C 2.499 178.424 175.900 0.041 0.000 1.134 15 Y CA 1.899 60.014 58.100 0.024 0.000 1.133 15 Y CB 0.244 38.766 38.460 0.103 0.000 0.987 15 Y HN 0.170 nan 8.280 nan 0.000 0.502 16 E N 0.214 120.415 120.200 0.003 0.000 2.077 16 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 16 E C 2.195 178.717 176.600 -0.130 0.000 0.989 16 E CA 1.249 57.588 56.400 -0.101 0.000 0.800 16 E CB -0.717 29.008 29.700 0.042 0.000 0.746 16 E HN 0.481 nan 8.360 nan 0.000 0.452 17 L N 1.835 123.019 121.223 -0.066 0.000 2.046 17 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 17 L C 2.374 179.188 176.870 -0.092 0.000 1.077 17 L CA 1.887 56.692 54.840 -0.059 0.000 0.747 17 L CB -0.496 41.551 42.059 -0.020 0.000 0.896 17 L HN -0.022 nan 8.230 nan 0.000 0.432 18 K N -1.204 119.121 120.400 -0.124 0.000 2.044 18 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 18 K C 2.067 178.570 176.600 -0.161 0.000 1.049 18 K CA 1.826 58.033 56.287 -0.133 0.000 0.927 18 K CB -0.073 32.338 32.500 -0.149 0.000 0.713 18 K HN 0.359 nan 8.250 nan 0.000 0.443 19 Q N 0.535 120.173 119.800 -0.271 0.000 2.084 19 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 19 Q C 2.138 178.073 176.000 -0.109 0.000 0.978 19 Q CA 1.511 57.178 55.803 -0.227 0.000 0.844 19 Q CB -0.281 28.265 28.738 -0.319 0.000 0.898 19 Q HN 0.394 nan 8.270 nan 0.000 0.426 20 R N -0.012 120.434 120.500 -0.091 0.000 2.096 20 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 20 R C 2.393 178.695 176.300 0.004 0.000 1.127 20 R CA 1.050 57.128 56.100 -0.037 0.000 0.968 20 R CB -0.346 29.929 30.300 -0.041 0.000 0.861 20 R HN 0.258 nan 8.270 nan 0.000 0.440 21 I N 0.523 121.088 120.570 -0.008 0.000 2.286 21 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 21 I C 2.247 178.400 176.117 0.061 0.000 1.104 21 I CA 1.133 62.457 61.300 0.040 0.000 1.397 21 I CB -0.170 37.834 38.000 0.006 0.000 1.072 21 I HN 0.109 nan 8.210 nan 0.000 0.417 22 I N 0.635 121.212 120.570 0.011 0.000 2.163 22 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 22 I C 2.662 178.791 176.117 0.021 0.000 1.085 22 I CA 1.626 62.930 61.300 0.007 0.000 1.347 22 I CB -0.363 37.625 38.000 -0.021 0.000 1.044 22 I HN 0.306 nan 8.210 nan 0.000 0.408 23 E N 0.150 120.365 120.200 0.024 0.000 2.051 23 E HA -0.322 4.028 4.350 -0.000 0.000 0.192 23 E C 2.185 178.821 176.600 0.059 0.000 0.991 23 E CA 1.612 58.031 56.400 0.031 0.000 0.799 23 E CB -0.081 29.635 29.700 0.027 0.000 0.748 23 E HN 0.522 nan 8.360 nan 0.000 0.449 24 H N 0.469 119.539 119.070 0.000 0.000 2.319 24 H HA -0.082 4.473 4.556 -0.000 0.000 0.299 24 H C 2.129 177.483 175.328 0.045 0.000 1.092 24 H CA 1.863 57.920 56.048 0.015 0.000 1.302 24 H CB -0.250 29.517 29.762 0.008 0.000 1.373 24 H HN 0.127 nan 8.280 nan 0.000 0.497 25 L N 0.031 121.259 121.223 0.009 0.000 2.046 25 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 25 L C 2.524 179.402 176.870 0.013 0.000 1.077 25 L CA 1.579 56.432 54.840 0.021 0.000 0.747 25 L CB -0.322 41.769 42.059 0.053 0.000 0.896 25 L HN 0.293 nan 8.230 nan 0.000 0.432 26 K N -0.191 120.202 120.400 -0.011 0.000 2.026 26 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 26 K C 2.080 178.644 176.600 -0.060 0.000 1.048 26 K CA 1.449 57.720 56.287 -0.027 0.000 0.929 26 K CB -0.148 32.342 32.500 -0.017 0.000 0.713 26 K HN 0.349 nan 8.250 nan 0.000 0.439 27 Q N -0.144 119.610 119.800 -0.076 0.000 2.364 27 Q HA -0.078 4.262 4.340 -0.000 0.000 0.207 27 Q C 1.232 177.149 176.000 -0.139 0.000 0.970 27 Q CA 1.486 57.235 55.803 -0.090 0.000 0.888 27 Q CB 0.168 28.869 28.738 -0.061 0.000 0.951 27 Q HN 0.412 nan 8.270 nan 0.000 0.469 28 T N -4.677 109.762 114.554 -0.191 0.000 3.134 28 T HA 0.404 4.754 4.350 -0.000 0.000 0.260 28 T C 1.093 175.631 174.700 -0.269 0.000 1.027 28 T CA 0.174 62.157 62.100 -0.195 0.000 0.913 28 T CB 0.897 69.634 68.868 -0.218 0.000 1.046 28 T HN 0.309 nan 8.240 nan 0.000 0.553 29 G N 1.028 109.684 108.800 -0.241 0.000 2.132 29 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.234 29 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.234 29 G C -0.188 174.474 174.900 -0.398 0.000 0.989 29 G CA -0.021 44.899 45.100 -0.301 0.000 0.676 29 G HN 0.751 nan 8.290 nan 0.000 0.522 30 H N -0.446 118.578 119.070 -0.078 0.000 2.570 30 H HA 0.707 5.263 4.556 0.000 0.000 0.342 30 H C 0.032 175.319 175.328 -0.068 0.000 1.245 30 H CA -0.534 55.473 56.048 -0.069 0.000 1.318 30 H CB 1.199 30.922 29.762 -0.065 0.000 1.694 30 H HN 0.110 nan 8.280 nan 0.000 0.592 31 E N 2.542 122.781 120.200 0.066 0.000 2.489 31 E HA 0.201 4.551 4.350 -0.000 0.000 0.232 31 E C -2.685 173.879 176.600 -0.061 0.000 0.990 31 E CA -2.164 54.226 56.400 -0.016 0.000 0.768 31 E CB 0.750 30.426 29.700 -0.041 0.000 1.270 31 E HN 0.385 nan 8.360 nan 0.000 0.423 32 P HA 0.199 nan 4.420 nan 0.000 0.276 32 P C -0.391 176.860 177.300 -0.082 0.000 1.230 32 P CA -0.031 63.032 63.100 -0.062 0.000 0.776 32 P CB 1.065 32.753 31.700 -0.019 0.000 0.888 33 I N 2.506 123.003 120.570 -0.123 0.000 2.410 33 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 33 I C 0.152 176.296 176.117 0.045 0.000 1.009 33 I CA -0.593 60.667 61.300 -0.066 0.000 1.111 33 I CB 1.600 39.494 38.000 -0.175 0.000 1.262 33 I HN 0.163 nan 8.210 nan 0.000 0.443 34 D N 5.394 125.832 120.400 0.063 0.000 2.339 34 D HA 0.184 4.824 4.640 -0.000 0.000 0.241 34 D C 0.398 176.775 176.300 0.129 0.000 1.183 34 D CA -0.249 53.798 54.000 0.080 0.000 0.859 34 D CB 1.185 42.017 40.800 0.053 0.000 1.067 34 D HN 0.542 nan 8.370 nan 0.000 0.484 35 C N 3.272 122.670 119.300 0.163 0.000 2.697 35 C HA 0.581 5.041 4.460 -0.000 0.000 0.267 35 C C 1.170 176.313 174.990 0.254 0.000 1.278 35 C CA 0.279 59.420 59.018 0.205 0.000 1.708 35 C CB -1.388 26.485 27.740 0.222 0.000 1.860 35 C HN 0.854 nan 8.230 nan 0.000 0.589 36 G N 0.380 109.267 108.800 0.146 0.000 2.612 36 G HA2 0.344 4.304 3.960 -0.000 0.000 0.686 36 G HA3 0.344 4.304 3.960 -0.000 0.000 0.686 36 G C -0.395 174.209 174.900 -0.494 0.000 1.274 36 G CA -0.525 44.587 45.100 0.020 0.000 0.849 36 G HN 0.851 nan 8.290 nan 0.000 0.595 37 A N -0.419 121.757 122.820 -1.074 0.000 2.498 37 A HA 0.589 4.909 4.320 -0.000 0.000 0.239 37 A C 1.588 179.156 177.584 -0.025 0.000 1.068 37 A CA 0.600 52.248 52.037 -0.647 0.000 0.766 37 A CB 0.181 18.811 19.000 -0.616 0.000 1.003 37 A HN 1.379 nan 8.150 nan 0.000 0.497 38 L N 1.111 122.368 121.223 0.057 0.000 2.558 38 L HA 0.153 4.493 4.340 -0.000 0.000 0.225 38 L C 1.196 178.171 176.870 0.176 0.000 1.128 38 L CA 0.514 55.448 54.840 0.156 0.000 0.868 38 L CB -0.526 41.602 42.059 0.115 0.000 1.006 38 L HN 0.907 nan 8.230 nan 0.000 0.454 39 R N -2.209 118.259 120.500 -0.053 0.000 2.764 39 R HA 0.259 4.599 4.340 -0.000 0.000 0.270 39 R C -1.271 174.523 176.300 -0.844 0.000 1.014 39 R CA -0.851 55.072 56.100 -0.295 0.000 0.904 39 R CB 0.702 30.944 30.300 -0.096 0.000 1.236 39 R HN -0.171 nan 8.270 nan 0.000 0.466 40 Y N 1.839 121.527 120.300 -1.019 0.000 2.537 40 Y HA 0.217 4.767 4.550 0.000 0.000 0.339 40 Y C -0.850 174.870 175.900 -0.299 0.000 1.066 40 Y CA 0.391 58.059 58.100 -0.720 0.000 1.357 40 Y CB 0.808 39.035 38.460 -0.388 0.000 1.175 40 Y HN 0.686 nan 8.280 nan 0.000 0.525 41 D N 5.207 125.200 120.400 -0.678 0.000 2.473 41 D HA 0.304 4.944 4.640 -0.000 0.000 0.253 41 D C 0.445 176.337 176.300 -0.680 0.000 1.233 41 D CA -0.009 53.704 54.000 -0.478 0.000 0.908 41 D CB 1.491 42.166 40.800 -0.209 0.000 1.170 41 D HN 0.706 nan 8.370 nan 0.000 0.558 42 A N 3.543 125.910 122.820 -0.755 0.000 2.032 42 A HA -0.159 4.161 4.320 -0.000 0.000 0.221 42 A C 1.270 178.328 177.584 -0.877 0.000 1.165 42 A CA 1.358 52.936 52.037 -0.765 0.000 0.645 42 A CB 0.019 18.872 19.000 -0.246 0.000 0.807 42 A HN 0.573 nan 8.150 nan 0.000 0.453 43 D N -0.216 119.898 120.400 -0.477 0.000 2.369 43 D HA 0.047 4.687 4.640 -0.000 0.000 0.211 43 D C -0.092 176.141 176.300 -0.112 0.000 1.077 43 D CA 0.199 54.029 54.000 -0.283 0.000 0.842 43 D CB -0.061 40.651 40.800 -0.147 0.000 0.947 43 D HN 0.664 nan 8.370 nan 0.000 0.509 44 D N 0.532 120.920 120.400 -0.020 0.000 2.371 44 D HA 0.059 4.699 4.640 -0.000 0.000 0.242 44 D C -0.163 176.305 176.300 0.280 0.000 1.218 44 D CA 0.041 54.139 54.000 0.164 0.000 0.945 44 D CB 0.839 41.774 40.800 0.225 0.000 1.137 44 D HN -0.283 nan 8.370 nan 0.000 0.464 45 D N -0.179 120.345 120.400 0.207 0.000 2.425 45 D HA 0.078 4.718 4.640 -0.000 0.000 0.240 45 D C 0.531 176.870 176.300 0.066 0.000 1.080 45 D CA -0.484 53.551 54.000 0.058 0.000 0.836 45 D CB 0.860 41.597 40.800 -0.106 0.000 1.125 45 D HN 0.539 nan 8.370 nan 0.000 0.525 46 Y N 2.041 122.440 120.300 0.165 0.000 2.207 46 Y HA -0.015 4.535 4.550 -0.000 0.000 0.287 46 Y C -1.125 174.852 175.900 0.128 0.000 1.156 46 Y CA 0.795 59.023 58.100 0.214 0.000 1.182 46 Y CB -1.978 36.544 38.460 0.102 0.000 0.979 46 Y HN 0.256 nan 8.280 nan 0.000 0.521 47 P HA -0.217 nan 4.420 nan 0.000 0.215 47 P C 1.841 179.094 177.300 -0.078 0.000 1.157 47 P CA 2.697 65.729 63.100 -0.113 0.000 0.868 47 P CB -0.231 31.312 31.700 -0.262 0.000 0.788 48 A N -1.183 121.492 122.820 -0.242 0.000 1.917 48 A HA -0.213 4.106 4.320 -0.000 0.000 0.219 48 A C 2.009 179.462 177.584 -0.218 0.000 1.182 48 A CA 1.709 53.568 52.037 -0.297 0.000 0.633 48 A CB -1.908 16.808 19.000 -0.474 0.000 0.819 48 A HN 0.156 nan 8.150 nan 0.000 0.448 49 F N -0.534 119.439 119.950 0.039 0.000 2.234 49 F HA -0.176 4.351 4.527 0.000 0.000 0.299 49 F C 2.566 178.404 175.800 0.063 0.000 1.087 49 F CA 0.956 58.991 58.000 0.059 0.000 1.340 49 F CB -0.633 38.413 39.000 0.078 0.000 1.031 49 F HN 0.245 nan 8.300 nan 0.000 0.500 50 C N 0.067 119.511 119.300 0.240 0.000 2.492 50 C HA 0.005 4.465 4.460 -0.000 0.000 0.279 50 C C 2.704 177.752 174.990 0.096 0.000 1.335 50 C CA 0.009 59.128 59.018 0.168 0.000 1.734 50 C CB -0.991 26.859 27.740 0.184 0.000 2.027 50 C HN 0.415 nan 8.230 nan 0.000 0.496 51 I N 2.047 122.654 120.570 0.063 0.000 2.208 51 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 51 I C 2.803 178.923 176.117 0.006 0.000 1.097 51 I CA 1.720 63.032 61.300 0.021 0.000 1.363 51 I CB -0.545 37.450 38.000 -0.008 0.000 1.051 51 I HN 0.284 nan 8.210 nan 0.000 0.413 52 A N 0.693 123.524 122.820 0.018 0.000 1.877 52 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 52 A C 2.543 180.122 177.584 -0.009 0.000 1.186 52 A CA 1.998 54.041 52.037 0.010 0.000 0.620 52 A CB -0.938 18.092 19.000 0.050 0.000 0.822 52 A HN 0.432 nan 8.150 nan 0.000 0.443 53 A N -0.311 122.539 122.820 0.050 0.000 1.898 53 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 53 A C 2.508 180.074 177.584 -0.029 0.000 1.181 53 A CA 2.096 54.163 52.037 0.050 0.000 0.620 53 A CB -0.994 18.092 19.000 0.144 0.000 0.819 53 A HN 1.037 nan 8.150 nan 0.000 0.442 54 A N -1.070 121.750 122.820 -0.001 0.000 1.898 54 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 54 A C 2.302 179.848 177.584 -0.062 0.000 1.181 54 A CA 2.216 54.246 52.037 -0.011 0.000 0.620 54 A CB -1.289 17.719 19.000 0.014 0.000 0.819 54 A HN 0.413 nan 8.150 nan 0.000 0.442 55 T N -0.114 114.396 114.554 -0.072 0.000 2.684 55 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 55 T C 2.070 176.674 174.700 -0.158 0.000 1.036 55 T CA 1.756 63.803 62.100 -0.088 0.000 1.148 55 T CB -0.251 68.576 68.868 -0.068 0.000 0.863 55 T HN 0.516 nan 8.240 nan 0.000 0.436 56 R N 0.396 120.728 120.500 -0.280 0.000 2.092 56 R HA -0.025 4.315 4.340 -0.000 0.000 0.231 56 R C 2.794 178.742 176.300 -0.586 0.000 1.119 56 R CA 1.498 57.288 56.100 -0.518 0.000 0.970 56 R CB -0.649 29.135 30.300 -0.860 0.000 0.864 56 R HN 0.316 nan 8.270 nan 0.000 0.440 57 T N 0.803 115.081 114.554 -0.460 0.000 2.708 57 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 57 T C 1.982 176.660 174.700 -0.037 0.000 1.037 57 T CA 1.373 63.408 62.100 -0.108 0.000 1.146 57 T CB -0.157 68.744 68.868 0.055 0.000 0.865 57 T HN 0.001 nan 8.240 nan 0.000 0.435 58 V N 1.486 121.364 119.914 -0.061 0.000 2.515 58 V HA -0.051 4.069 4.120 -0.000 0.000 0.250 58 V C 2.707 178.780 176.094 -0.035 0.000 1.058 58 V CA 1.475 63.754 62.300 -0.036 0.000 1.064 58 V CB -0.955 30.847 31.823 -0.034 0.000 0.675 58 V HN 0.522 nan 8.190 nan 0.000 0.461 59 A N -0.714 122.070 122.820 -0.060 0.000 2.206 59 A HA -0.035 4.285 4.320 -0.000 0.000 0.211 59 A C 1.158 178.735 177.584 -0.012 0.000 1.158 59 A CA 0.973 52.985 52.037 -0.041 0.000 0.761 59 A CB -0.178 18.787 19.000 -0.058 0.000 0.801 59 A HN 0.484 nan 8.150 nan 0.000 0.473 60 D N -0.020 120.383 120.400 0.005 0.000 2.502 60 D HA 0.330 4.970 4.640 -0.000 0.000 0.301 60 D C -3.041 173.306 176.300 0.077 0.000 1.202 60 D CA -2.375 51.667 54.000 0.070 0.000 0.878 60 D CB 0.623 41.524 40.800 0.167 0.000 1.062 60 D HN 0.005 nan 8.370 nan 0.000 0.499 61 P HA 0.241 nan 4.420 nan 0.000 0.264 61 P C 0.978 178.307 177.300 0.049 0.000 1.193 61 P CA 0.624 63.747 63.100 0.039 0.000 0.763 61 P CB 0.975 32.692 31.700 0.028 0.000 0.810 62 G N 1.671 110.497 108.800 0.043 0.000 2.232 62 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.226 62 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.226 62 G C 0.417 175.343 174.900 0.043 0.000 0.996 62 G CA 0.230 45.354 45.100 0.040 0.000 0.626 62 G HN 0.801 nan 8.290 nan 0.000 0.509 63 S N 0.219 115.969 115.700 0.084 0.000 2.645 63 S HA 0.832 5.302 4.470 -0.000 0.000 0.266 63 S C 0.215 174.875 174.600 0.100 0.000 1.258 63 S CA -0.324 57.946 58.200 0.117 0.000 0.990 63 S CB 1.914 65.294 63.200 0.300 0.000 0.967 63 S HN 0.759 nan 8.310 nan 0.000 0.556 64 L N -0.110 121.178 121.223 0.109 0.000 2.257 64 L HA 0.853 5.193 4.340 -0.000 0.000 0.257 64 L C 0.391 177.431 176.870 0.284 0.000 1.033 64 L CA -0.948 53.983 54.840 0.153 0.000 0.835 64 L CB 2.276 44.321 42.059 -0.023 0.000 1.398 64 L HN 0.942 nan 8.230 nan 0.000 0.429 65 G N 0.441 109.455 108.800 0.357 0.000 2.659 65 G HA2 0.772 4.732 3.960 -0.000 0.000 0.296 65 G HA3 0.772 4.732 3.960 -0.000 0.000 0.296 65 G C -1.573 173.434 174.900 0.178 0.000 1.369 65 G CA -0.364 44.904 45.100 0.279 0.000 0.937 65 G HN 0.370 nan 8.290 nan 0.000 0.485 66 I N 1.124 121.749 120.570 0.092 0.000 2.499 66 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 66 I C -0.314 175.800 176.117 -0.005 0.000 1.048 66 I CA -1.227 60.051 61.300 -0.037 0.000 1.062 66 I CB 2.232 40.203 38.000 -0.049 0.000 1.238 66 I HN 0.415 nan 8.210 nan 0.000 0.426 67 V N 4.994 124.887 119.914 -0.035 0.000 2.555 67 V HA 0.676 4.796 4.120 -0.000 0.000 0.302 67 V C -0.944 175.133 176.094 -0.028 0.000 1.038 67 V CA -0.619 61.681 62.300 0.001 0.000 0.887 67 V CB 2.222 34.064 31.823 0.033 0.000 0.991 67 V HN 0.452 nan 8.190 nan 0.000 0.434 68 L N 4.002 125.215 121.223 -0.017 0.000 2.408 68 L HA 0.989 5.329 4.340 -0.000 0.000 0.268 68 L C 0.480 177.321 176.870 -0.049 0.000 0.986 68 L CA 0.279 55.099 54.840 -0.035 0.000 0.820 68 L CB 1.355 43.396 42.059 -0.030 0.000 1.303 68 L HN 1.091 nan 8.230 nan 0.000 0.411 69 G N 0.535 109.289 108.800 -0.076 0.000 2.976 69 G HA2 0.510 4.470 3.960 -0.000 0.000 0.276 69 G HA3 0.510 4.470 3.960 -0.000 0.000 0.276 69 G C 0.524 175.368 174.900 -0.093 0.000 1.207 69 G CA 0.218 45.247 45.100 -0.119 0.000 0.803 69 G HN 0.640 nan 8.290 nan 0.000 0.572 70 G N 0.036 108.772 108.800 -0.106 0.000 2.484 70 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.215 70 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.215 70 G C 2.015 176.873 174.900 -0.069 0.000 1.219 70 G CA 2.642 47.703 45.100 -0.066 0.000 0.791 70 G HN 1.386 nan 8.290 nan 0.000 0.550 71 S N -1.086 114.561 115.700 -0.088 0.000 2.486 71 S HA 0.372 4.842 4.470 -0.000 0.000 0.220 71 S C 1.950 176.511 174.600 -0.066 0.000 1.011 71 S CA 1.018 59.167 58.200 -0.084 0.000 0.921 71 S CB 0.256 63.400 63.200 -0.094 0.000 0.785 71 S HN 1.697 nan 8.310 nan 0.000 0.517 72 G N 1.771 110.515 108.800 -0.094 0.000 2.199 72 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 72 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 72 G C 0.904 175.735 174.900 -0.115 0.000 0.982 72 G CA 0.396 45.442 45.100 -0.089 0.000 0.632 72 G HN 0.462 nan 8.290 nan 0.000 0.529 73 N N 0.887 119.507 118.700 -0.133 0.000 2.207 73 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 73 N C 2.429 177.840 175.510 -0.165 0.000 1.020 73 N CA 1.716 54.696 53.050 -0.117 0.000 0.858 73 N CB -0.795 37.638 38.487 -0.090 0.000 0.991 73 N HN 0.512 nan 8.380 nan 0.000 0.427 74 G N 1.074 109.679 108.800 -0.325 0.000 2.469 74 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 74 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 74 G C 1.479 176.133 174.900 -0.411 0.000 1.136 74 G CA 0.937 45.701 45.100 -0.560 0.000 0.759 74 G HN 0.311 nan 8.290 nan 0.000 0.562 75 E N 0.416 120.407 120.200 -0.349 0.000 2.076 75 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 75 E C 2.617 179.211 176.600 -0.010 0.000 0.979 75 E CA 1.408 57.752 56.400 -0.092 0.000 0.807 75 E CB -0.325 29.328 29.700 -0.078 0.000 0.761 75 E HN 0.689 nan 8.360 nan 0.000 0.454 76 Q N 0.708 120.484 119.800 -0.039 0.000 2.119 76 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 76 Q C 1.933 177.941 176.000 0.014 0.000 0.972 76 Q CA 1.418 57.214 55.803 -0.011 0.000 0.847 76 Q CB -0.643 28.083 28.738 -0.021 0.000 0.903 76 Q HN 0.300 nan 8.270 nan 0.000 0.433 77 I N 1.300 121.877 120.570 0.013 0.000 2.163 77 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 77 I C 2.520 178.682 176.117 0.076 0.000 1.085 77 I CA 1.294 62.620 61.300 0.043 0.000 1.347 77 I CB -0.674 37.355 38.000 0.047 0.000 1.044 77 I HN 0.417 nan 8.210 nan 0.000 0.408 78 A N 0.757 123.650 122.820 0.122 0.000 1.865 78 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 78 A C 2.560 180.193 177.584 0.083 0.000 1.191 78 A CA 2.120 54.236 52.037 0.133 0.000 0.623 78 A CB -1.071 18.066 19.000 0.228 0.000 0.826 78 A HN 0.444 nan 8.150 nan 0.000 0.444 79 A N 0.084 122.948 122.820 0.073 0.000 1.908 79 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 79 A C 1.862 179.470 177.584 0.040 0.000 1.181 79 A CA 1.807 53.875 52.037 0.050 0.000 0.627 79 A CB -0.695 18.330 19.000 0.042 0.000 0.818 79 A HN 0.560 nan 8.150 nan 0.000 0.445 80 N N -0.201 118.523 118.700 0.041 0.000 2.453 80 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 80 N C 1.097 176.637 175.510 0.050 0.000 1.041 80 N CA 0.748 53.823 53.050 0.041 0.000 0.900 80 N CB -0.087 38.424 38.487 0.040 0.000 0.961 80 N HN 0.332 nan 8.380 nan 0.000 0.443 81 K N 0.460 120.890 120.400 0.050 0.000 2.432 81 K HA 0.101 4.421 4.320 -0.000 0.000 0.196 81 K C 0.237 176.861 176.600 0.039 0.000 1.038 81 K CA -0.003 56.313 56.287 0.050 0.000 0.986 81 K CB -0.094 32.433 32.500 0.045 0.000 0.782 81 K HN -0.023 nan 8.250 nan 0.000 0.485 82 V N 4.311 124.242 119.914 0.029 0.000 2.470 82 V HA 0.067 4.187 4.120 -0.000 0.000 0.276 82 V C -2.228 173.875 176.094 0.014 0.000 1.040 82 V CA -1.639 60.669 62.300 0.014 0.000 1.008 82 V CB 0.616 32.442 31.823 0.005 0.000 0.990 82 V HN 0.027 nan 8.190 nan 0.000 0.477 83 P HA 0.160 nan 4.420 nan 0.000 0.262 83 P C 0.985 178.282 177.300 -0.004 0.000 1.182 83 P CA 1.397 64.498 63.100 0.001 0.000 0.761 83 P CB 0.484 32.174 31.700 -0.017 0.000 0.795 84 G N 1.913 110.714 108.800 0.002 0.000 2.205 84 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.261 84 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.261 84 G C 0.401 175.296 174.900 -0.009 0.000 0.980 84 G CA 0.041 45.137 45.100 -0.006 0.000 0.632 84 G HN 0.866 nan 8.290 nan 0.000 0.533 85 A N 0.148 122.969 122.820 0.001 0.000 2.331 85 A HA 0.803 5.123 4.320 -0.000 0.000 0.283 85 A C 0.517 178.106 177.584 0.007 0.000 1.142 85 A CA -0.142 51.898 52.037 0.004 0.000 0.812 85 A CB 0.468 19.475 19.000 0.012 0.000 1.074 85 A HN 0.461 nan 8.150 nan 0.000 0.497 86 R N 1.313 121.813 120.500 -0.001 0.000 2.371 86 R HA 0.400 4.740 4.340 -0.000 0.000 0.312 86 R C -1.516 174.793 176.300 0.014 0.000 0.980 86 R CA -0.218 55.882 56.100 -0.000 0.000 0.867 86 R CB 1.525 31.807 30.300 -0.030 0.000 1.163 86 R HN 0.648 nan 8.270 nan 0.000 0.492 87 C N 3.615 122.924 119.300 0.015 0.000 2.293 87 C HA 0.705 5.165 4.460 -0.000 0.000 0.323 87 C C 0.544 175.533 174.990 -0.003 0.000 1.240 87 C CA -0.299 58.722 59.018 0.006 0.000 1.497 87 C CB -0.199 27.544 27.740 0.004 0.000 2.171 87 C HN 0.917 nan 8.230 nan 0.000 0.465 88 A N 4.869 127.681 122.820 -0.014 0.000 2.286 88 A HA 0.673 4.993 4.320 -0.000 0.000 0.286 88 A C -0.654 176.914 177.584 -0.026 0.000 1.097 88 A CA -0.503 51.528 52.037 -0.008 0.000 0.821 88 A CB 0.458 19.456 19.000 -0.003 0.000 1.076 88 A HN 0.983 nan 8.150 nan 0.000 0.490 89 L N 1.608 122.845 121.223 0.023 0.000 2.257 89 L HA 0.601 4.941 4.340 -0.000 0.000 0.290 89 L C 0.335 177.261 176.870 0.094 0.000 1.044 89 L CA 0.208 55.082 54.840 0.055 0.000 0.810 89 L CB 0.841 42.961 42.059 0.103 0.000 1.193 89 L HN 0.704 nan 8.230 nan 0.000 0.425 90 A N 6.589 129.414 122.820 0.008 0.000 2.253 90 A HA 0.453 4.773 4.320 -0.000 0.000 0.316 90 A C 0.045 177.661 177.584 0.054 0.000 1.327 90 A CA -0.593 51.404 52.037 -0.066 0.000 0.917 90 A CB 0.015 18.906 19.000 -0.183 0.000 1.162 90 A HN 0.944 nan 8.150 nan 0.000 0.535 91 W N 2.452 123.740 121.300 -0.019 0.000 2.862 91 W HA 0.402 5.062 4.660 -0.000 0.000 0.376 91 W C -0.253 176.265 176.519 -0.002 0.000 1.028 91 W CA 0.261 57.651 57.345 0.075 0.000 1.757 91 W CB -1.072 28.474 29.460 0.144 0.000 1.128 91 W HN 0.845 nan 8.180 nan 0.000 0.566 92 S N -1.486 113.957 115.700 -0.428 0.000 2.587 92 S HA 0.342 4.812 4.470 -0.000 0.000 0.269 92 S C 0.200 174.594 174.600 -0.344 0.000 1.154 92 S CA -0.431 57.519 58.200 -0.418 0.000 0.824 92 S CB 2.290 65.070 63.200 -0.699 0.000 1.118 92 S HN -0.203 nan 8.310 nan 0.000 0.462 93 V N 1.616 121.387 119.914 -0.238 0.000 2.332 93 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 93 V C 2.916 178.899 176.094 -0.185 0.000 1.055 93 V CA 2.562 64.761 62.300 -0.169 0.000 1.038 93 V CB -0.978 30.777 31.823 -0.113 0.000 0.651 93 V HN 0.986 nan 8.190 nan 0.000 0.450 94 Q N 0.137 119.794 119.800 -0.238 0.000 2.084 94 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 94 Q C 2.323 178.163 176.000 -0.268 0.000 0.978 94 Q CA 2.502 58.168 55.803 -0.228 0.000 0.844 94 Q CB -0.197 28.400 28.738 -0.236 0.000 0.898 94 Q HN 0.833 nan 8.270 nan 0.000 0.426 95 T N -2.081 112.227 114.554 -0.411 0.000 2.904 95 T HA 0.078 4.428 4.350 -0.000 0.000 0.267 95 T C 1.871 176.448 174.700 -0.205 0.000 1.059 95 T CA 0.862 62.743 62.100 -0.366 0.000 1.137 95 T CB -0.331 68.172 68.868 -0.607 0.000 0.879 95 T HN 0.340 nan 8.240 nan 0.000 0.467 96 A N 1.990 124.703 122.820 -0.179 0.000 1.877 96 A HA 0.321 4.641 4.320 -0.000 0.000 0.216 96 A C 2.815 180.426 177.584 0.045 0.000 1.186 96 A CA 1.869 53.884 52.037 -0.037 0.000 0.620 96 A CB -1.408 17.575 19.000 -0.028 0.000 0.822 96 A HN 0.721 nan 8.150 nan 0.000 0.443 97 A N -0.352 122.453 122.820 -0.025 0.000 1.873 97 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 97 A C 2.174 179.745 177.584 -0.022 0.000 1.186 97 A CA 1.410 53.441 52.037 -0.010 0.000 0.616 97 A CB -0.636 18.341 19.000 -0.038 0.000 0.823 97 A HN 0.453 nan 8.150 nan 0.000 0.442 98 L N -0.631 120.533 121.223 -0.099 0.000 2.079 98 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 98 L C 3.113 179.937 176.870 -0.077 0.000 1.081 98 L CA 0.975 55.707 54.840 -0.181 0.000 0.752 98 L CB -0.592 41.290 42.059 -0.295 0.000 0.896 98 L HN 0.463 nan 8.230 nan 0.000 0.433 99 A N 0.024 122.833 122.820 -0.018 0.000 1.892 99 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 99 A C 2.400 180.040 177.584 0.094 0.000 1.188 99 A CA 1.642 53.707 52.037 0.047 0.000 0.631 99 A CB -0.411 18.639 19.000 0.084 0.000 0.822 99 A HN 0.277 nan 8.150 nan 0.000 0.447 100 R N -0.344 120.231 120.500 0.124 0.000 2.062 100 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 100 R C 2.044 178.493 176.300 0.247 0.000 1.136 100 R CA 1.607 57.785 56.100 0.130 0.000 0.948 100 R CB -0.999 29.341 30.300 0.067 0.000 0.845 100 R HN 0.764 nan 8.270 nan 0.000 0.430 101 E N -0.320 120.004 120.200 0.207 0.000 2.038 101 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 101 E C 2.053 178.843 176.600 0.316 0.000 1.000 101 E CA 1.357 57.916 56.400 0.266 0.000 0.803 101 E CB -0.116 29.719 29.700 0.224 0.000 0.750 101 E HN 0.581 nan 8.360 nan 0.000 0.448 102 H N -0.963 118.056 119.070 -0.086 0.000 2.439 102 H HA 0.147 4.703 4.556 -0.000 0.000 0.299 102 H C 1.231 176.444 175.328 -0.193 0.000 1.033 102 H CA 0.621 56.351 56.048 -0.530 0.000 1.348 102 H CB 0.309 29.836 29.762 -0.391 0.000 1.449 102 H HN 0.093 nan 8.280 nan 0.000 0.544 103 N N 0.754 119.498 118.700 0.073 0.000 2.299 103 N HA -0.073 4.667 4.740 -0.000 0.000 0.187 103 N C 0.101 175.502 175.510 -0.181 0.000 1.099 103 N CA -0.116 52.929 53.050 -0.009 0.000 0.867 103 N CB 0.365 38.860 38.487 0.013 0.000 0.974 103 N HN 0.136 nan 8.380 nan 0.000 0.477 104 N N 1.136 119.669 118.700 -0.279 0.000 2.708 104 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 104 N C -0.834 174.502 175.510 -0.290 0.000 1.017 104 N CA 0.506 53.197 53.050 -0.598 0.000 0.742 104 N CB -1.128 36.382 38.487 -1.628 0.000 0.943 104 N HN 0.363 nan 8.380 nan 0.000 0.539 105 A N 0.519 123.293 122.820 -0.078 0.000 2.491 105 A HA 0.188 4.508 4.320 -0.000 0.000 0.261 105 A C 1.207 178.851 177.584 0.100 0.000 1.101 105 A CA 0.045 52.096 52.037 0.023 0.000 0.772 105 A CB 0.302 19.358 19.000 0.093 0.000 1.043 105 A HN 0.517 nan 8.150 nan 0.000 0.501 106 Q N 1.440 121.279 119.800 0.064 0.000 2.378 106 Q HA 0.225 4.565 4.340 -0.000 0.000 0.205 106 Q C -0.495 175.689 176.000 0.307 0.000 0.954 106 Q CA 0.890 56.764 55.803 0.119 0.000 0.901 106 Q CB -0.184 28.585 28.738 0.051 0.000 0.981 106 Q HN 0.696 nan 8.270 nan 0.000 0.483 107 L N 0.110 121.473 121.223 0.233 0.000 2.371 107 L HA 0.562 4.902 4.340 -0.000 0.000 0.262 107 L C -0.742 176.059 176.870 -0.116 0.000 1.006 107 L CA -1.060 53.856 54.840 0.126 0.000 0.818 107 L CB 2.031 44.123 42.059 0.056 0.000 1.354 107 L HN 0.034 nan 8.230 nan 0.000 0.415 108 I N -1.560 118.732 120.570 -0.462 0.000 2.689 108 I HA 0.919 5.089 4.170 -0.000 0.000 0.299 108 I C 0.122 176.074 176.117 -0.276 0.000 1.059 108 I CA -0.731 60.299 61.300 -0.451 0.000 1.055 108 I CB 2.070 39.610 38.000 -0.767 0.000 1.243 108 I HN 0.543 nan 8.210 nan 0.000 0.425 109 G N 5.463 114.169 108.800 -0.157 0.000 2.377 109 G HA2 0.723 4.683 3.960 -0.000 0.000 0.299 109 G HA3 0.723 4.683 3.960 -0.000 0.000 0.299 109 G C -0.791 174.061 174.900 -0.080 0.000 1.150 109 G CA -0.651 44.391 45.100 -0.097 0.000 0.847 109 G HN 0.619 nan 8.290 nan 0.000 0.501 110 I N 0.826 121.363 120.570 -0.054 0.000 2.582 110 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 110 I C 0.498 176.637 176.117 0.036 0.000 1.066 110 I CA -1.040 60.265 61.300 0.008 0.000 1.053 110 I CB 2.618 40.602 38.000 -0.027 0.000 1.241 110 I HN 0.576 nan 8.210 nan 0.000 0.421 111 G N 2.910 111.771 108.800 0.101 0.000 2.350 111 G HA2 0.381 4.341 3.960 -0.000 0.000 0.306 111 G HA3 0.381 4.341 3.960 -0.000 0.000 0.306 111 G C 0.896 175.826 174.900 0.051 0.000 1.094 111 G CA -0.271 44.846 45.100 0.030 0.000 0.953 111 G HN 0.929 nan 8.290 nan 0.000 0.420 112 G N 2.000 110.812 108.800 0.019 0.000 2.470 112 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 112 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 112 G C 1.561 176.464 174.900 0.006 0.000 1.121 112 G CA 0.163 45.278 45.100 0.026 0.000 0.766 112 G HN 0.602 nan 8.290 nan 0.000 0.553 113 R N -0.702 119.781 120.500 -0.029 0.000 2.317 113 R HA 0.273 4.613 4.340 -0.000 0.000 0.208 113 R C 1.553 177.790 176.300 -0.105 0.000 0.914 113 R CA 0.032 56.106 56.100 -0.044 0.000 1.060 113 R CB 0.143 30.422 30.300 -0.035 0.000 1.015 113 R HN 0.264 nan 8.270 nan 0.000 0.498 114 M N -0.664 118.816 119.600 -0.200 0.000 2.421 114 M HA 0.176 4.656 4.480 -0.000 0.000 0.258 114 M C 0.016 175.981 176.300 -0.559 0.000 1.122 114 M CA 0.776 55.817 55.300 -0.431 0.000 1.078 114 M CB 0.291 32.502 32.600 -0.647 0.000 1.380 114 M HN 0.005 nan 8.290 nan 0.000 0.499 115 H N -0.414 118.662 119.070 0.010 0.000 2.894 115 H HA 0.397 4.953 4.556 -0.000 0.000 0.368 115 H C -0.070 175.257 175.328 -0.002 0.000 1.181 115 H CA -0.591 55.464 56.048 0.011 0.000 1.146 115 H CB 1.124 30.892 29.762 0.011 0.000 1.839 115 H HN 0.027 nan 8.280 nan 0.000 0.557 116 T N -1.840 112.789 114.554 0.126 0.000 2.828 116 T HA 0.132 4.482 4.350 -0.000 0.000 0.290 116 T C 1.584 176.311 174.700 0.045 0.000 1.019 116 T CA -0.594 61.541 62.100 0.059 0.000 1.031 116 T CB 0.545 69.434 68.868 0.035 0.000 1.001 116 T HN 0.257 nan 8.240 nan 0.000 0.531 117 V N 1.765 121.685 119.914 0.010 0.000 2.407 117 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 117 V C 3.056 179.117 176.094 -0.054 0.000 1.055 117 V CA 2.228 64.516 62.300 -0.020 0.000 1.049 117 V CB -1.686 30.121 31.823 -0.028 0.000 0.662 117 V HN 1.076 nan 8.190 nan 0.000 0.455 118 A N -0.370 122.424 122.820 -0.043 0.000 1.898 118 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 118 A C 2.183 179.724 177.584 -0.071 0.000 1.181 118 A CA 1.773 53.772 52.037 -0.063 0.000 0.620 118 A CB -0.445 18.534 19.000 -0.036 0.000 0.819 118 A HN 0.598 nan 8.150 nan 0.000 0.442 119 E N -0.228 119.950 120.200 -0.037 0.000 2.058 119 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 119 E C 2.317 178.832 176.600 -0.143 0.000 0.997 119 E CA 1.092 57.460 56.400 -0.054 0.000 0.801 119 E CB -0.295 29.425 29.700 0.033 0.000 0.746 119 E HN 0.615 nan 8.360 nan 0.000 0.450 120 A N 0.970 123.719 122.820 -0.119 0.000 1.902 120 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 120 A C 2.168 179.657 177.584 -0.159 0.000 1.181 120 A CA 1.055 52.996 52.037 -0.159 0.000 0.623 120 A CB -0.567 18.398 19.000 -0.057 0.000 0.818 120 A HN 0.139 nan 8.150 nan 0.000 0.443 121 L N -0.948 120.166 121.223 -0.181 0.000 2.141 121 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 121 L C 3.046 179.800 176.870 -0.193 0.000 1.094 121 L CA 0.829 55.500 54.840 -0.282 0.000 0.763 121 L CB -0.576 41.160 42.059 -0.539 0.000 0.908 121 L HN 0.440 nan 8.230 nan 0.000 0.437 122 A N 0.545 123.280 122.820 -0.142 0.000 1.933 122 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 122 A C 2.215 179.752 177.584 -0.078 0.000 1.175 122 A CA 1.441 53.426 52.037 -0.087 0.000 0.628 122 A CB -0.553 18.400 19.000 -0.079 0.000 0.814 122 A HN 0.333 nan 8.150 nan 0.000 0.444 123 I N -0.550 119.945 120.570 -0.124 0.000 2.179 123 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 123 I C 2.366 178.457 176.117 -0.044 0.000 1.088 123 I CA 1.161 62.384 61.300 -0.129 0.000 1.357 123 I CB -0.376 37.484 38.000 -0.232 0.000 1.051 123 I HN 0.152 nan 8.210 nan 0.000 0.409 124 V N 0.922 120.815 119.914 -0.035 0.000 2.332 124 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 124 V C 2.096 178.257 176.094 0.112 0.000 1.055 124 V CA 2.090 64.425 62.300 0.059 0.000 1.038 124 V CB -0.729 31.125 31.823 0.053 0.000 0.651 124 V HN 0.422 nan 8.190 nan 0.000 0.450 125 D N 0.365 120.818 120.400 0.088 0.000 2.117 125 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 125 D C 2.246 178.583 176.300 0.061 0.000 0.987 125 D CA 1.712 55.773 54.000 0.102 0.000 0.829 125 D CB -0.395 40.475 40.800 0.116 0.000 0.961 125 D HN 0.456 nan 8.370 nan 0.000 0.460 126 A N 0.474 123.322 122.820 0.047 0.000 1.902 126 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 126 A C 2.101 179.728 177.584 0.072 0.000 1.181 126 A CA 1.066 53.124 52.037 0.036 0.000 0.623 126 A CB -0.950 18.051 19.000 0.002 0.000 0.818 126 A HN 0.246 nan 8.150 nan 0.000 0.443 127 F N 1.175 121.090 119.950 -0.058 0.000 2.102 127 F HA -0.156 4.370 4.527 -0.000 0.000 0.298 127 F C 2.192 177.962 175.800 -0.051 0.000 1.105 127 F CA 2.147 60.114 58.000 -0.055 0.000 1.239 127 F CB -0.302 38.660 39.000 -0.064 0.000 0.991 127 F HN 0.127 nan 8.300 nan 0.000 0.474 128 V N -1.889 117.912 119.914 -0.188 0.000 3.306 128 V HA 0.021 4.141 4.120 -0.000 0.000 0.264 128 V C 1.637 177.623 176.094 -0.179 0.000 1.149 128 V CA 1.675 63.770 62.300 -0.341 0.000 1.143 128 V CB -1.335 30.233 31.823 -0.424 0.000 0.767 128 V HN 0.539 nan 8.190 nan 0.000 0.476 129 T N -3.654 110.850 114.554 -0.084 0.000 2.971 129 T HA 0.153 4.503 4.350 -0.000 0.000 0.252 129 T C 0.847 175.532 174.700 -0.025 0.000 1.022 129 T CA 0.514 62.602 62.100 -0.020 0.000 0.980 129 T CB -0.300 68.581 68.868 0.022 0.000 1.044 129 T HN 0.423 nan 8.240 nan 0.000 0.501 130 T N 5.661 120.192 114.554 -0.040 0.000 2.779 130 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 130 T C -2.513 172.186 174.700 -0.002 0.000 0.938 130 T CA -0.965 61.128 62.100 -0.011 0.000 1.119 130 T CB 1.014 69.885 68.868 0.005 0.000 0.891 130 T HN 0.276 nan 8.240 nan 0.000 0.526 131 P HA 0.040 nan 4.420 nan 0.000 0.275 131 P C -0.028 177.358 177.300 0.143 0.000 1.228 131 P CA -0.810 62.326 63.100 0.060 0.000 0.786 131 P CB 0.749 32.467 31.700 0.028 0.000 0.927 132 W N 3.743 125.028 121.300 -0.025 0.000 2.264 132 W HA -0.008 4.652 4.660 0.000 0.000 0.331 132 W C 0.891 177.422 176.519 0.021 0.000 1.364 132 W CA 0.023 57.367 57.345 -0.002 0.000 1.253 132 W CB 0.545 30.003 29.460 -0.004 0.000 1.215 132 W HN 0.523 nan 8.180 nan 0.000 0.561 133 S N 4.168 119.687 115.700 -0.301 0.000 2.383 133 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 133 S C 1.017 175.125 174.600 -0.819 0.000 1.026 133 S CA 1.552 59.480 58.200 -0.454 0.000 0.981 133 S CB -0.243 62.840 63.200 -0.195 0.000 0.818 133 S HN 0.751 nan 8.310 nan 0.000 0.472 134 K N -0.009 119.305 120.400 -1.809 0.000 3.446 134 K HA -0.140 4.180 4.320 -0.000 0.000 0.312 134 K C 0.202 176.443 176.600 -0.598 0.000 1.329 134 K CA 0.363 55.879 56.287 -1.285 0.000 0.935 134 K CB -2.540 29.573 32.500 -0.644 0.000 1.281 134 K HN 0.655 nan 8.250 nan 0.000 0.457 135 A N 1.481 124.002 122.820 -0.498 0.000 2.477 135 A HA 0.087 4.407 4.320 -0.000 0.000 0.246 135 A C 1.449 178.925 177.584 -0.181 0.000 1.078 135 A CA 0.442 52.322 52.037 -0.262 0.000 0.770 135 A CB 0.708 19.562 19.000 -0.244 0.000 1.011 135 A HN 0.383 nan 8.150 nan 0.000 0.494 136 Q N 1.593 121.307 119.800 -0.143 0.000 2.118 136 Q HA -0.299 4.041 4.340 -0.000 0.000 0.211 136 Q C 2.139 178.103 176.000 -0.061 0.000 0.998 136 Q CA 2.742 58.500 55.803 -0.075 0.000 0.872 136 Q CB -0.178 28.514 28.738 -0.076 0.000 0.925 136 Q HN 0.893 nan 8.270 nan 0.000 0.414 137 R N -1.256 119.142 120.500 -0.168 0.000 2.092 137 R HA -0.164 4.176 4.340 -0.000 0.000 0.231 137 R C 1.895 178.171 176.300 -0.041 0.000 1.119 137 R CA 1.591 57.602 56.100 -0.148 0.000 0.970 137 R CB -0.730 29.426 30.300 -0.239 0.000 0.864 137 R HN 0.421 nan 8.270 nan 0.000 0.440 138 H N 0.678 119.788 119.070 0.067 0.000 2.326 138 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 138 H C 2.075 177.574 175.328 0.285 0.000 1.081 138 H CA 1.782 57.945 56.048 0.191 0.000 1.334 138 H CB -0.345 29.604 29.762 0.312 0.000 1.385 138 H HN 0.265 nan 8.280 nan 0.000 0.504 139 Q N 1.325 121.388 119.800 0.439 0.000 2.096 139 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 139 Q C 2.510 178.624 176.000 0.189 0.000 0.982 139 Q CA 1.602 57.616 55.803 0.351 0.000 0.850 139 Q CB -0.099 28.811 28.738 0.287 0.000 0.901 139 Q HN 0.340 nan 8.270 nan 0.000 0.422 140 R N -0.490 120.089 120.500 0.131 0.000 2.083 140 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 140 R C 2.219 178.573 176.300 0.091 0.000 1.137 140 R CA 1.788 57.940 56.100 0.086 0.000 0.951 140 R CB -0.076 30.255 30.300 0.051 0.000 0.851 140 R HN 0.197 nan 8.270 nan 0.000 0.434 141 R N 0.058 120.625 120.500 0.111 0.000 2.073 141 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 141 R C 2.389 178.744 176.300 0.091 0.000 1.134 141 R CA 1.817 57.977 56.100 0.101 0.000 0.952 141 R CB -0.398 29.977 30.300 0.126 0.000 0.850 141 R HN 0.284 nan 8.270 nan 0.000 0.433 142 I N 1.023 121.653 120.570 0.101 0.000 2.264 142 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 142 I C 1.425 177.575 176.117 0.056 0.000 1.111 142 I CA 1.265 62.599 61.300 0.057 0.000 1.382 142 I CB -0.284 37.725 38.000 0.014 0.000 1.060 142 I HN 0.140 nan 8.210 nan 0.000 0.418 143 D N 0.825 121.269 120.400 0.072 0.000 2.144 143 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 143 D C 2.225 178.566 176.300 0.068 0.000 0.978 143 D CA 1.248 55.287 54.000 0.065 0.000 0.833 143 D CB -0.165 40.676 40.800 0.068 0.000 0.961 143 D HN 0.324 nan 8.370 nan 0.000 0.470 144 I N 0.188 120.801 120.570 0.072 0.000 2.226 144 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 144 I C 2.232 178.412 176.117 0.106 0.000 1.100 144 I CA 0.470 61.817 61.300 0.078 0.000 1.374 144 I CB -0.037 38.001 38.000 0.064 0.000 1.057 144 I HN 0.013 nan 8.210 nan 0.000 0.413 145 L N 0.991 122.272 121.223 0.097 0.000 2.046 145 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 145 L C 2.566 179.528 176.870 0.153 0.000 1.077 145 L CA 2.135 57.053 54.840 0.130 0.000 0.747 145 L CB -0.855 41.257 42.059 0.088 0.000 0.896 145 L HN 0.200 nan 8.230 nan 0.000 0.432 146 A N -0.862 122.013 122.820 0.093 0.000 1.940 146 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 146 A C 2.247 179.865 177.584 0.057 0.000 1.176 146 A CA 1.790 53.865 52.037 0.063 0.000 0.631 146 A CB -0.664 18.356 19.000 0.034 0.000 0.814 146 A HN 0.541 nan 8.150 nan 0.000 0.446 147 E N -1.024 119.221 120.200 0.075 0.000 2.072 147 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 147 E C 1.773 178.420 176.600 0.077 0.000 0.985 147 E CA 1.675 58.112 56.400 0.061 0.000 0.801 147 E CB -0.608 29.133 29.700 0.067 0.000 0.750 147 E HN 0.685 nan 8.360 nan 0.000 0.452 148 Y N 1.216 121.542 120.300 0.044 0.000 2.165 148 Y HA -0.178 4.371 4.550 -0.000 0.000 0.286 148 Y C 1.984 177.955 175.900 0.119 0.000 1.155 148 Y CA 2.239 60.389 58.100 0.083 0.000 1.164 148 Y CB -0.030 38.482 38.460 0.086 0.000 0.978 148 Y HN 0.108 nan 8.280 nan 0.000 0.513 149 E N -0.027 120.170 120.200 -0.006 0.000 2.118 149 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 149 E C 2.338 178.771 176.600 -0.279 0.000 0.992 149 E CA 1.185 57.522 56.400 -0.105 0.000 0.804 149 E CB -0.206 29.503 29.700 0.014 0.000 0.741 149 E HN 0.461 nan 8.360 nan 0.000 0.458 150 R N 0.099 120.491 120.500 -0.180 0.000 2.081 150 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 150 R C 2.286 178.428 176.300 -0.264 0.000 1.131 150 R CA 1.996 57.986 56.100 -0.183 0.000 0.960 150 R CB 0.004 30.250 30.300 -0.090 0.000 0.856 150 R HN 0.238 nan 8.270 nan 0.000 0.436 151 T N -5.181 109.218 114.554 -0.259 0.000 2.969 151 T HA 0.097 4.447 4.350 -0.000 0.000 0.250 151 T C 0.300 174.871 174.700 -0.214 0.000 1.021 151 T CA 0.210 62.190 62.100 -0.200 0.000 1.003 151 T CB -0.051 68.772 68.868 -0.076 0.000 1.040 151 T HN 0.552 nan 8.240 nan 0.000 0.492 152 H N 1.680 120.508 119.070 -0.405 0.000 2.822 152 H HA -0.097 4.459 4.556 -0.000 0.000 0.295 152 H C -0.846 174.422 175.328 -0.101 0.000 1.151 152 H CA 0.371 56.087 56.048 -0.553 0.000 1.151 152 H CB -1.007 28.543 29.762 -0.352 0.000 1.343 152 H HN 0.456 nan 8.280 nan 0.000 0.382 153 E N 0.853 121.121 120.200 0.112 0.000 2.129 153 E HA 0.411 4.761 4.350 -0.000 0.000 0.283 153 E C 0.383 177.175 176.600 0.321 0.000 1.080 153 E CA 0.207 56.712 56.400 0.174 0.000 0.867 153 E CB 0.849 30.611 29.700 0.103 0.000 1.056 153 E HN 0.436 nan 8.360 nan 0.000 0.404 154 A N 6.356 129.363 122.820 0.311 0.000 2.548 154 A HA 0.198 4.518 4.320 -0.000 0.000 0.247 154 A C -1.659 175.993 177.584 0.114 0.000 1.067 154 A CA -0.857 51.298 52.037 0.198 0.000 0.757 154 A CB -0.465 18.583 19.000 0.079 0.000 0.996 154 A HN 0.336 nan 8.150 nan 0.000 0.504 155 P HA 0.352 nan 4.420 nan 0.000 0.274 155 P C -2.593 174.723 177.300 0.027 0.000 1.237 155 P CA -1.149 61.985 63.100 0.056 0.000 0.793 155 P CB -0.422 31.306 31.700 0.047 0.000 0.977 156 P HA 0.105 nan 4.420 nan 0.000 0.271 156 P C -0.646 176.659 177.300 0.009 0.000 1.218 156 P CA -0.054 63.057 63.100 0.018 0.000 0.780 156 P CB 0.274 31.985 31.700 0.020 0.000 0.901 157 V N 5.247 125.164 119.914 0.004 0.000 2.368 157 V HA 0.186 4.306 4.120 -0.000 0.000 0.266 157 V C -1.938 174.158 176.094 0.004 0.000 1.045 157 V CA -1.517 60.783 62.300 0.000 0.000 0.899 157 V CB 0.461 32.282 31.823 -0.004 0.000 1.006 157 V HN 0.555 nan 8.190 nan 0.000 0.470 158 P HA 0.206 nan 4.420 nan 0.000 0.262 158 P C 0.933 178.236 177.300 0.005 0.000 1.199 158 P CA 1.082 64.186 63.100 0.006 0.000 0.763 158 P CB 0.404 32.108 31.700 0.007 0.000 0.790 159 G N 2.585 111.388 108.800 0.005 0.000 2.143 159 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.248 159 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.248 159 G C 0.451 175.353 174.900 0.004 0.000 0.991 159 G CA -0.149 44.954 45.100 0.005 0.000 0.689 159 G HN 0.857 nan 8.290 nan 0.000 0.522 160 A N 0.018 122.840 122.820 0.004 0.000 2.548 160 A HA 0.782 5.102 4.320 -0.000 0.000 0.247 160 A C -0.078 177.508 177.584 0.004 0.000 1.067 160 A CA 1.433 53.471 52.037 0.003 0.000 0.757 160 A CB -0.178 18.824 19.000 0.003 0.000 0.996 160 A HN 2.184 nan 8.150 nan 0.000 0.504 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 nan 63.100 nan 0.000 0.800 161 P CB 0.000 nan 31.700 nan 0.000 0.726