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_B 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 3.962 3.960 0.004 0.000 0.244 3 G C 0.000 174.963 174.900 0.105 0.000 0.946 3 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 4 M N 1.629 121.402 119.600 0.288 0.000 2.393 4 M HA 0.510 4.992 4.480 0.004 0.000 0.316 4 M C 0.106 176.438 176.300 0.053 0.000 1.087 4 M CA -0.966 54.406 55.300 0.121 0.000 0.937 4 M CB 2.295 34.909 32.600 0.024 0.000 1.668 4 M HN 0.665 nan 8.290 nan 0.000 0.438 5 R N 1.617 122.107 120.500 -0.016 0.000 2.340 5 R HA 0.599 4.942 4.340 0.004 0.000 0.300 5 R C -1.442 174.780 176.300 -0.130 0.000 1.069 5 R CA -0.164 55.876 56.100 -0.100 0.000 0.984 5 R CB 0.623 30.846 30.300 -0.128 0.000 1.003 5 R HN 0.551 nan 8.270 nan 0.000 0.459 6 V N 5.789 125.588 119.914 -0.192 0.000 2.482 6 V HA 0.257 4.379 4.120 0.004 0.000 0.295 6 V C -1.186 174.796 176.094 -0.188 0.000 1.026 6 V CA -0.868 61.372 62.300 -0.101 0.000 0.856 6 V CB 1.336 33.150 31.823 -0.015 0.000 1.001 6 V HN 0.680 nan 8.190 nan 0.000 0.424 7 Y N 5.053 125.390 120.300 0.062 0.000 2.336 7 Y HA 0.634 5.186 4.550 0.003 0.000 0.335 7 Y C -0.033 175.902 175.900 0.058 0.000 1.046 7 Y CA -0.337 57.797 58.100 0.058 0.000 1.198 7 Y CB 1.202 39.696 38.460 0.058 0.000 1.182 7 Y HN 0.470 nan 8.280 nan 0.000 0.502 8 L N 3.058 124.383 121.223 0.171 0.000 2.346 8 L HA 0.835 5.178 4.340 0.004 0.000 0.276 8 L C 0.336 177.276 176.870 0.117 0.000 1.006 8 L CA -0.311 54.594 54.840 0.109 0.000 0.817 8 L CB 2.054 44.143 42.059 0.049 0.000 1.272 8 L HN 0.752 nan 8.230 nan 0.000 0.421 9 G N 1.210 110.070 108.800 0.100 0.000 2.620 9 G HA2 0.882 4.845 3.960 0.004 0.000 0.301 9 G HA3 0.882 4.845 3.960 0.004 0.000 0.301 9 G C -1.847 173.084 174.900 0.052 0.000 1.347 9 G CA -0.398 44.774 45.100 0.120 0.000 0.971 9 G HN 0.821 nan 8.290 nan 0.000 0.488 10 A N 1.444 124.240 122.820 -0.040 0.000 2.582 10 A HA 0.652 4.975 4.320 0.004 0.000 0.297 10 A C -0.718 176.695 177.584 -0.285 0.000 1.059 10 A CA -0.550 51.436 52.037 -0.085 0.000 0.705 10 A CB 1.457 20.417 19.000 -0.067 0.000 1.279 10 A HN 0.953 nan 8.150 nan 0.000 0.404 11 D N 0.783 121.118 120.400 -0.108 0.000 2.478 11 D HA 0.131 4.774 4.640 0.004 0.000 0.274 11 D C 1.471 177.659 176.300 -0.186 0.000 1.234 11 D CA 0.372 54.292 54.000 -0.133 0.000 1.069 11 D CB -0.146 40.675 40.800 0.036 0.000 1.113 11 D HN 0.752 nan 8.370 nan 0.000 0.571 12 H N -1.134 117.845 119.070 -0.151 0.000 2.353 12 H HA -0.144 4.408 4.556 -0.007 0.000 0.298 12 H C 1.582 176.918 175.328 0.013 0.000 1.103 12 H CA 1.835 57.703 56.048 -0.300 0.000 1.293 12 H CB -0.853 28.529 29.762 -0.634 0.000 1.372 12 H HN 0.454 nan 8.280 nan 0.000 0.501 13 A N 1.024 123.610 122.820 -0.390 0.000 2.015 13 A HA 0.049 4.372 4.320 0.004 0.000 0.219 13 A C 2.632 180.217 177.584 0.002 0.000 1.163 13 A CA 1.218 53.199 52.037 -0.095 0.000 0.646 13 A CB -0.756 18.128 19.000 -0.195 0.000 0.806 13 A HN 0.623 nan 8.150 nan 0.000 0.448 14 G N -2.924 105.862 108.800 -0.024 0.000 3.159 14 G HA2 0.167 4.130 3.960 0.004 0.000 0.232 14 G HA3 0.167 4.130 3.960 0.004 0.000 0.232 14 G C 1.040 175.970 174.900 0.050 0.000 1.116 14 G CA 0.546 45.650 45.100 0.007 0.000 0.767 14 G HN 0.480 nan 8.290 nan 0.000 0.547 15 Y N 1.602 121.900 120.300 -0.003 0.000 2.114 15 Y HA -0.119 4.431 4.550 0.001 0.000 0.284 15 Y C 2.555 178.483 175.900 0.047 0.000 1.143 15 Y CA 1.967 60.076 58.100 0.015 0.000 1.135 15 Y CB 0.248 38.758 38.460 0.084 0.000 0.980 15 Y HN 0.156 nan 8.280 nan 0.000 0.499 16 E N 0.141 120.409 120.200 0.113 0.000 2.077 16 E HA -0.197 4.155 4.350 0.004 0.000 0.193 16 E C 2.181 178.733 176.600 -0.081 0.000 0.989 16 E CA 1.231 57.623 56.400 -0.014 0.000 0.800 16 E CB -0.681 29.075 29.700 0.093 0.000 0.746 16 E HN 0.487 nan 8.360 nan 0.000 0.452 17 L N 1.636 122.838 121.223 -0.036 0.000 2.093 17 L HA -0.117 4.225 4.340 0.004 0.000 0.208 17 L C 2.292 179.118 176.870 -0.073 0.000 1.085 17 L CA 1.793 56.609 54.840 -0.040 0.000 0.755 17 L CB -0.440 41.613 42.059 -0.009 0.000 0.904 17 L HN -0.039 nan 8.230 nan 0.000 0.435 18 K N -0.934 119.402 120.400 -0.107 0.000 2.032 18 K HA -0.243 4.080 4.320 0.004 0.000 0.209 18 K C 2.149 178.660 176.600 -0.148 0.000 1.048 18 K CA 1.895 58.109 56.287 -0.120 0.000 0.927 18 K CB -0.200 32.215 32.500 -0.142 0.000 0.712 18 K HN 0.482 nan 8.250 nan 0.000 0.441 19 Q N -0.008 119.643 119.800 -0.249 0.000 2.096 19 Q HA -0.190 4.153 4.340 0.004 0.000 0.204 19 Q C 2.218 178.158 176.000 -0.099 0.000 0.982 19 Q CA 1.863 57.537 55.803 -0.214 0.000 0.850 19 Q CB -0.002 28.563 28.738 -0.289 0.000 0.901 19 Q HN 0.324 nan 8.270 nan 0.000 0.422 20 R N -0.086 120.368 120.500 -0.077 0.000 2.092 20 R HA -0.062 4.281 4.340 0.004 0.000 0.231 20 R C 2.214 178.520 176.300 0.010 0.000 1.119 20 R CA 1.045 57.128 56.100 -0.029 0.000 0.970 20 R CB -0.167 30.112 30.300 -0.034 0.000 0.864 20 R HN 0.261 nan 8.270 nan 0.000 0.440 21 I N 0.437 121.005 120.570 -0.003 0.000 2.252 21 I HA -0.255 3.918 4.170 0.004 0.000 0.245 21 I C 2.130 178.286 176.117 0.066 0.000 1.102 21 I CA 1.236 62.562 61.300 0.043 0.000 1.385 21 I CB -0.172 37.835 38.000 0.011 0.000 1.064 21 I HN 0.116 nan 8.210 nan 0.000 0.414 22 I N 0.618 121.197 120.570 0.016 0.000 2.163 22 I HA -0.331 3.841 4.170 0.004 0.000 0.243 22 I C 2.650 178.782 176.117 0.025 0.000 1.085 22 I CA 1.616 62.922 61.300 0.010 0.000 1.347 22 I CB -0.338 37.650 38.000 -0.020 0.000 1.044 22 I HN 0.296 nan 8.210 nan 0.000 0.408 23 E N 0.126 120.343 120.200 0.028 0.000 2.077 23 E HA -0.320 4.032 4.350 0.004 0.000 0.193 23 E C 2.171 178.809 176.600 0.064 0.000 0.989 23 E CA 1.486 57.906 56.400 0.034 0.000 0.800 23 E CB -0.052 29.665 29.700 0.028 0.000 0.746 23 E HN 0.529 nan 8.360 nan 0.000 0.452 24 H N 0.262 119.333 119.070 0.002 0.000 2.357 24 H HA -0.043 4.516 4.556 0.006 0.000 0.301 24 H C 2.046 177.402 175.328 0.046 0.000 1.082 24 H CA 1.699 57.757 56.048 0.017 0.000 1.342 24 H CB -0.144 29.625 29.762 0.011 0.000 1.389 24 H HN 0.133 nan 8.280 nan 0.000 0.511 25 L N 0.085 121.323 121.223 0.025 0.000 2.056 25 L HA -0.154 4.188 4.340 0.004 0.000 0.207 25 L C 2.539 179.420 176.870 0.019 0.000 1.078 25 L CA 1.431 56.294 54.840 0.038 0.000 0.749 25 L CB -0.321 41.778 42.059 0.067 0.000 0.901 25 L HN 0.259 nan 8.230 nan 0.000 0.433 26 K N -0.212 120.184 120.400 -0.007 0.000 2.032 26 K HA -0.232 4.090 4.320 0.004 0.000 0.209 26 K C 2.115 178.678 176.600 -0.062 0.000 1.048 26 K CA 1.544 57.815 56.287 -0.027 0.000 0.927 26 K CB -0.138 32.352 32.500 -0.017 0.000 0.712 26 K HN 0.402 nan 8.250 nan 0.000 0.441 27 Q N -0.337 119.414 119.800 -0.081 0.000 2.297 27 Q HA -0.068 4.275 4.340 0.004 0.000 0.204 27 Q C 1.294 177.208 176.000 -0.143 0.000 0.962 27 Q CA 1.462 57.208 55.803 -0.095 0.000 0.879 27 Q CB 0.237 28.934 28.738 -0.070 0.000 0.947 27 Q HN 0.409 nan 8.270 nan 0.000 0.462 28 T N -3.968 110.469 114.554 -0.195 0.000 3.145 28 T HA 0.384 4.737 4.350 0.004 0.000 0.255 28 T C 1.062 175.569 174.700 -0.321 0.000 1.039 28 T CA 0.246 62.222 62.100 -0.205 0.000 0.928 28 T CB 0.813 69.559 68.868 -0.203 0.000 1.029 28 T HN 0.336 nan 8.240 nan 0.000 0.554 29 G N 0.969 109.600 108.800 -0.282 0.000 2.131 29 G HA2 -0.191 3.772 3.960 0.004 0.000 0.223 29 G HA3 -0.191 3.772 3.960 0.004 0.000 0.223 29 G C -0.186 174.460 174.900 -0.423 0.000 0.990 29 G CA -0.079 44.821 45.100 -0.333 0.000 0.671 29 G HN 0.741 nan 8.290 nan 0.000 0.521 30 H N -0.587 118.438 119.070 -0.075 0.000 2.649 30 H HA 0.725 5.284 4.556 0.005 0.000 0.337 30 H C 0.104 175.393 175.328 -0.066 0.000 1.282 30 H CA -0.483 55.525 56.048 -0.067 0.000 1.333 30 H CB 1.252 30.977 29.762 -0.063 0.000 1.787 30 H HN 0.123 nan 8.280 nan 0.000 0.632 31 E N 2.303 122.544 120.200 0.068 0.000 2.795 31 E HA 0.208 4.561 4.350 0.004 0.000 0.226 31 E C -2.741 173.821 176.600 -0.062 0.000 1.088 31 E CA -2.176 54.213 56.400 -0.017 0.000 0.812 31 E CB 0.681 30.356 29.700 -0.043 0.000 1.328 31 E HN 0.367 nan 8.360 nan 0.000 0.410 32 P HA 0.155 nan 4.420 nan 0.000 0.271 32 P C -0.338 176.911 177.300 -0.085 0.000 1.216 32 P CA 0.095 63.159 63.100 -0.060 0.000 0.771 32 P CB 1.061 32.751 31.700 -0.017 0.000 0.864 33 I N 2.348 122.845 120.570 -0.121 0.000 2.439 33 I HA 0.208 4.381 4.170 0.004 0.000 0.285 33 I C 0.074 176.213 176.117 0.037 0.000 1.021 33 I CA -0.679 60.578 61.300 -0.073 0.000 1.091 33 I CB 1.889 39.764 38.000 -0.208 0.000 1.242 33 I HN 0.171 nan 8.210 nan 0.000 0.439 34 D N 5.345 125.780 120.400 0.058 0.000 2.316 34 D HA 0.180 4.822 4.640 0.004 0.000 0.245 34 D C 0.450 176.827 176.300 0.130 0.000 1.171 34 D CA -0.243 53.804 54.000 0.079 0.000 0.856 34 D CB 1.227 42.058 40.800 0.051 0.000 1.090 34 D HN 0.534 nan 8.370 nan 0.000 0.476 35 C N 3.227 122.625 119.300 0.164 0.000 2.697 35 C HA 0.560 5.022 4.460 0.004 0.000 0.267 35 C C 1.161 176.301 174.990 0.250 0.000 1.278 35 C CA 0.307 59.445 59.018 0.201 0.000 1.708 35 C CB -1.375 26.494 27.740 0.215 0.000 1.860 35 C HN 0.847 nan 8.230 nan 0.000 0.589 36 G N 0.310 109.211 108.800 0.169 0.000 2.619 36 G HA2 0.359 4.322 3.960 0.004 0.000 0.686 36 G HA3 0.359 4.322 3.960 0.004 0.000 0.686 36 G C -0.501 174.205 174.900 -0.324 0.000 1.256 36 G CA -0.509 44.649 45.100 0.096 0.000 0.826 36 G HN 0.784 nan 8.290 nan 0.000 0.619 37 A N -0.295 122.023 122.820 -0.837 0.000 2.371 37 A HA 0.694 5.017 4.320 0.004 0.000 0.257 37 A C 1.508 179.104 177.584 0.021 0.000 1.089 37 A CA 0.277 51.988 52.037 -0.544 0.000 0.794 37 A CB 0.444 19.046 19.000 -0.662 0.000 1.029 37 A HN 1.336 nan 8.150 nan 0.000 0.488 38 L N 0.499 121.779 121.223 0.094 0.000 2.477 38 L HA 0.153 4.496 4.340 0.004 0.000 0.220 38 L C 1.089 178.081 176.870 0.202 0.000 1.106 38 L CA 0.457 55.405 54.840 0.179 0.000 0.851 38 L CB -0.370 41.766 42.059 0.128 0.000 0.994 38 L HN 0.899 nan 8.230 nan 0.000 0.462 39 R N -2.361 118.134 120.500 -0.008 0.000 2.836 39 R HA 0.306 4.649 4.340 0.004 0.000 0.269 39 R C -1.156 174.718 176.300 -0.710 0.000 1.010 39 R CA -0.821 55.130 56.100 -0.247 0.000 0.930 39 R CB 0.553 30.804 30.300 -0.082 0.000 1.218 39 R HN -0.181 nan 8.270 nan 0.000 0.473 40 Y N 1.484 121.225 120.300 -0.933 0.000 2.496 40 Y HA 0.228 4.776 4.550 -0.004 0.000 0.334 40 Y C -0.771 174.956 175.900 -0.288 0.000 1.080 40 Y CA 0.549 58.236 58.100 -0.687 0.000 1.355 40 Y CB 0.829 39.024 38.460 -0.443 0.000 1.193 40 Y HN 0.704 nan 8.280 nan 0.000 0.523 41 D N 4.996 125.038 120.400 -0.597 0.000 2.476 41 D HA 0.292 4.934 4.640 0.004 0.000 0.251 41 D C 0.246 176.219 176.300 -0.545 0.000 1.291 41 D CA -0.058 53.725 54.000 -0.361 0.000 0.939 41 D CB 1.425 42.127 40.800 -0.164 0.000 1.221 41 D HN 0.677 nan 8.370 nan 0.000 0.567 42 A N 3.375 125.881 122.820 -0.524 0.000 2.076 42 A HA -0.125 4.198 4.320 0.004 0.000 0.220 42 A C 1.224 178.319 177.584 -0.816 0.000 1.160 42 A CA 1.187 52.831 52.037 -0.655 0.000 0.653 42 A CB 0.039 18.940 19.000 -0.165 0.000 0.801 42 A HN 0.542 nan 8.150 nan 0.000 0.455 43 D N 0.071 120.221 120.400 -0.417 0.000 2.369 43 D HA 0.037 4.679 4.640 0.004 0.000 0.211 43 D C -0.065 176.179 176.300 -0.094 0.000 1.077 43 D CA 0.189 54.045 54.000 -0.240 0.000 0.842 43 D CB -0.054 40.674 40.800 -0.120 0.000 0.947 43 D HN 0.662 nan 8.370 nan 0.000 0.509 44 D N 0.470 120.857 120.400 -0.023 0.000 2.371 44 D HA 0.086 4.728 4.640 0.004 0.000 0.242 44 D C -0.148 176.312 176.300 0.266 0.000 1.218 44 D CA -0.044 54.046 54.000 0.151 0.000 0.945 44 D CB 0.921 41.847 40.800 0.210 0.000 1.137 44 D HN -0.282 nan 8.370 nan 0.000 0.464 45 D N -0.235 120.282 120.400 0.195 0.000 2.391 45 D HA 0.082 4.725 4.640 0.004 0.000 0.245 45 D C 0.540 176.887 176.300 0.078 0.000 1.069 45 D CA -0.487 53.548 54.000 0.058 0.000 0.831 45 D CB 0.989 41.728 40.800 -0.101 0.000 1.204 45 D HN 0.542 nan 8.370 nan 0.000 0.503 46 Y N 1.893 122.288 120.300 0.158 0.000 2.224 46 Y HA 0.045 4.597 4.550 0.003 0.000 0.289 46 Y C -1.126 174.849 175.900 0.125 0.000 1.146 46 Y CA 0.672 58.898 58.100 0.209 0.000 1.182 46 Y CB -1.999 36.518 38.460 0.095 0.000 0.983 46 Y HN 0.251 nan 8.280 nan 0.000 0.524 47 P HA -0.252 nan 4.420 nan 0.000 0.215 47 P C 1.783 179.023 177.300 -0.100 0.000 1.157 47 P CA 2.820 65.827 63.100 -0.156 0.000 0.874 47 P CB -0.221 31.297 31.700 -0.303 0.000 0.790 48 A N -1.447 121.216 122.820 -0.262 0.000 1.908 48 A HA -0.190 4.132 4.320 0.004 0.000 0.218 48 A C 2.004 179.427 177.584 -0.268 0.000 1.181 48 A CA 1.566 53.403 52.037 -0.333 0.000 0.627 48 A CB -1.824 16.861 19.000 -0.524 0.000 0.818 48 A HN 0.146 nan 8.150 nan 0.000 0.445 49 F N -0.473 119.498 119.950 0.035 0.000 2.186 49 F HA -0.182 4.346 4.527 0.002 0.000 0.299 49 F C 2.626 178.463 175.800 0.061 0.000 1.090 49 F CA 0.981 59.014 58.000 0.056 0.000 1.307 49 F CB -0.710 38.335 39.000 0.074 0.000 1.019 49 F HN 0.233 nan 8.300 nan 0.000 0.489 50 C N 0.284 119.730 119.300 0.243 0.000 2.466 50 C HA -0.063 4.399 4.460 0.004 0.000 0.278 50 C C 2.736 177.784 174.990 0.097 0.000 1.288 50 C CA 0.318 59.438 59.018 0.169 0.000 1.722 50 C CB -1.041 26.815 27.740 0.193 0.000 2.017 50 C HN 0.424 nan 8.230 nan 0.000 0.488 51 I N 1.676 122.282 120.570 0.060 0.000 2.315 51 I HA -0.188 3.985 4.170 0.004 0.000 0.248 51 I C 2.761 178.881 176.117 0.005 0.000 1.117 51 I CA 1.525 62.836 61.300 0.018 0.000 1.404 51 I CB -0.490 37.502 38.000 -0.014 0.000 1.071 51 I HN 0.274 nan 8.210 nan 0.000 0.419 52 A N 0.750 123.580 122.820 0.017 0.000 1.877 52 A HA -0.155 4.167 4.320 0.004 0.000 0.216 52 A C 2.552 180.136 177.584 -0.000 0.000 1.186 52 A CA 1.854 53.897 52.037 0.010 0.000 0.620 52 A CB -0.887 18.143 19.000 0.049 0.000 0.822 52 A HN 0.412 nan 8.150 nan 0.000 0.443 53 A N -0.213 122.642 122.820 0.059 0.000 1.877 53 A HA 0.162 4.485 4.320 0.004 0.000 0.216 53 A C 2.504 180.086 177.584 -0.004 0.000 1.186 53 A CA 2.183 54.260 52.037 0.066 0.000 0.620 53 A CB -1.002 18.079 19.000 0.136 0.000 0.822 53 A HN 1.051 nan 8.150 nan 0.000 0.443 54 A N -1.273 121.553 122.820 0.010 0.000 1.929 54 A HA -0.026 4.297 4.320 0.004 0.000 0.216 54 A C 2.290 179.844 177.584 -0.051 0.000 1.176 54 A CA 2.143 54.179 52.037 -0.002 0.000 0.628 54 A CB -1.173 17.837 19.000 0.018 0.000 0.816 54 A HN 0.415 nan 8.150 nan 0.000 0.444 55 T N -0.181 114.334 114.554 -0.065 0.000 2.708 55 T HA -0.142 4.211 4.350 0.004 0.000 0.266 55 T C 2.063 176.668 174.700 -0.159 0.000 1.037 55 T CA 1.646 63.695 62.100 -0.085 0.000 1.146 55 T CB -0.228 68.599 68.868 -0.067 0.000 0.865 55 T HN 0.508 nan 8.240 nan 0.000 0.435 56 R N 0.395 120.730 120.500 -0.276 0.000 2.115 56 R HA -0.019 4.324 4.340 0.004 0.000 0.230 56 R C 2.721 178.641 176.300 -0.634 0.000 1.111 56 R CA 1.379 57.154 56.100 -0.541 0.000 0.976 56 R CB -0.523 29.259 30.300 -0.864 0.000 0.870 56 R HN 0.308 nan 8.270 nan 0.000 0.445 57 T N 0.703 115.009 114.554 -0.414 0.000 2.708 57 T HA -0.094 4.258 4.350 0.004 0.000 0.266 57 T C 1.985 176.661 174.700 -0.040 0.000 1.037 57 T CA 1.295 63.336 62.100 -0.099 0.000 1.146 57 T CB -0.148 68.753 68.868 0.055 0.000 0.865 57 T HN -0.014 nan 8.240 nan 0.000 0.435 58 V N 1.665 121.544 119.914 -0.058 0.000 2.407 58 V HA -0.122 4.001 4.120 0.004 0.000 0.248 58 V C 2.724 178.798 176.094 -0.035 0.000 1.055 58 V CA 1.629 63.909 62.300 -0.034 0.000 1.049 58 V CB -0.992 30.811 31.823 -0.032 0.000 0.662 58 V HN 0.531 nan 8.190 nan 0.000 0.455 59 A N -0.840 121.942 122.820 -0.063 0.000 2.206 59 A HA -0.042 4.280 4.320 0.004 0.000 0.211 59 A C 1.163 178.738 177.584 -0.015 0.000 1.158 59 A CA 1.016 53.026 52.037 -0.045 0.000 0.761 59 A CB -0.175 18.786 19.000 -0.064 0.000 0.801 59 A HN 0.496 nan 8.150 nan 0.000 0.473 60 D N -0.014 120.389 120.400 0.004 0.000 2.441 60 D HA 0.324 4.966 4.640 0.004 0.000 0.287 60 D C -3.031 173.318 176.300 0.082 0.000 1.198 60 D CA -2.358 51.687 54.000 0.074 0.000 0.894 60 D CB 0.730 41.637 40.800 0.180 0.000 1.070 60 D HN -0.001 nan 8.370 nan 0.000 0.499 61 P HA 0.245 nan 4.420 nan 0.000 0.265 61 P C 1.015 178.342 177.300 0.046 0.000 1.193 61 P CA 0.602 63.724 63.100 0.037 0.000 0.765 61 P CB 0.946 32.661 31.700 0.025 0.000 0.823 62 G N 1.524 110.346 108.800 0.036 0.000 2.234 62 G HA2 -0.229 3.734 3.960 0.004 0.000 0.235 62 G HA3 -0.229 3.734 3.960 0.004 0.000 0.235 62 G C 0.383 175.304 174.900 0.035 0.000 0.997 62 G CA 0.237 45.355 45.100 0.031 0.000 0.623 62 G HN 0.836 nan 8.290 nan 0.000 0.514 63 S N 0.324 116.071 115.700 0.077 0.000 2.632 63 S HA 0.810 5.283 4.470 0.004 0.000 0.267 63 S C 0.285 174.945 174.600 0.100 0.000 1.276 63 S CA -0.400 57.867 58.200 0.111 0.000 0.998 63 S CB 1.837 65.204 63.200 0.278 0.000 0.953 63 S HN 0.718 nan 8.310 nan 0.000 0.547 64 L N 0.438 121.721 121.223 0.101 0.000 2.271 64 L HA 0.862 5.204 4.340 0.004 0.000 0.265 64 L C 0.546 177.574 176.870 0.264 0.000 1.013 64 L CA -0.930 53.998 54.840 0.146 0.000 0.820 64 L CB 2.130 44.192 42.059 0.006 0.000 1.352 64 L HN 0.945 nan 8.230 nan 0.000 0.443 65 G N 0.396 109.394 108.800 0.329 0.000 2.659 65 G HA2 0.776 4.738 3.960 0.004 0.000 0.296 65 G HA3 0.776 4.738 3.960 0.004 0.000 0.296 65 G C -1.607 173.394 174.900 0.168 0.000 1.369 65 G CA -0.371 44.883 45.100 0.257 0.000 0.937 65 G HN 0.377 nan 8.290 nan 0.000 0.485 66 I N 0.736 121.360 120.570 0.089 0.000 2.569 66 I HA 0.440 4.612 4.170 0.004 0.000 0.290 66 I C -0.381 175.736 176.117 0.001 0.000 1.088 66 I CA -1.227 60.055 61.300 -0.030 0.000 1.047 66 I CB 2.389 40.367 38.000 -0.036 0.000 1.237 66 I HN 0.442 nan 8.210 nan 0.000 0.421 67 V N 4.753 124.651 119.914 -0.026 0.000 2.555 67 V HA 0.671 4.794 4.120 0.004 0.000 0.302 67 V C -1.025 175.055 176.094 -0.023 0.000 1.038 67 V CA -0.634 61.670 62.300 0.007 0.000 0.887 67 V CB 2.109 33.953 31.823 0.035 0.000 0.991 67 V HN 0.430 nan 8.190 nan 0.000 0.434 68 L N 4.291 125.505 121.223 -0.015 0.000 2.385 68 L HA 1.002 5.345 4.340 0.004 0.000 0.273 68 L C 0.522 177.363 176.870 -0.049 0.000 0.990 68 L CA 0.354 55.175 54.840 -0.032 0.000 0.821 68 L CB 1.155 43.198 42.059 -0.027 0.000 1.279 68 L HN 1.112 nan 8.230 nan 0.000 0.412 69 G N 0.775 109.530 108.800 -0.075 0.000 2.976 69 G HA2 0.505 4.468 3.960 0.004 0.000 0.276 69 G HA3 0.505 4.468 3.960 0.004 0.000 0.276 69 G C 0.493 175.335 174.900 -0.097 0.000 1.207 69 G CA 0.216 45.245 45.100 -0.118 0.000 0.803 69 G HN 0.629 nan 8.290 nan 0.000 0.572 70 G N -0.054 108.676 108.800 -0.117 0.000 2.434 70 G HA2 0.044 4.006 3.960 0.004 0.000 0.214 70 G HA3 0.044 4.006 3.960 0.004 0.000 0.214 70 G C 1.952 176.803 174.900 -0.082 0.000 1.202 70 G CA 2.546 47.599 45.100 -0.078 0.000 0.788 70 G HN 1.377 nan 8.290 nan 0.000 0.539 71 S N -1.297 114.342 115.700 -0.102 0.000 2.497 71 S HA 0.382 4.854 4.470 0.004 0.000 0.218 71 S C 1.958 176.509 174.600 -0.081 0.000 1.023 71 S CA 1.013 59.155 58.200 -0.097 0.000 0.913 71 S CB 0.357 63.495 63.200 -0.103 0.000 0.800 71 S HN 1.644 nan 8.310 nan 0.000 0.505 72 G N 1.984 110.720 108.800 -0.107 0.000 2.225 72 G HA2 -0.324 3.638 3.960 0.004 0.000 0.254 72 G HA3 -0.324 3.638 3.960 0.004 0.000 0.254 72 G C 0.956 175.787 174.900 -0.115 0.000 0.988 72 G CA 0.442 45.485 45.100 -0.095 0.000 0.625 72 G HN 0.459 nan 8.290 nan 0.000 0.527 73 N N 0.966 119.589 118.700 -0.127 0.000 2.173 73 N HA -0.031 4.711 4.740 0.004 0.000 0.184 73 N C 2.421 177.847 175.510 -0.141 0.000 1.025 73 N CA 1.789 54.776 53.050 -0.105 0.000 0.852 73 N CB -0.821 37.617 38.487 -0.082 0.000 0.998 73 N HN 0.519 nan 8.380 nan 0.000 0.427 74 G N 1.006 109.644 108.800 -0.270 0.000 2.442 74 G HA2 -0.236 3.727 3.960 0.004 0.000 0.219 74 G HA3 -0.236 3.727 3.960 0.004 0.000 0.219 74 G C 1.504 176.202 174.900 -0.336 0.000 1.141 74 G CA 0.857 45.722 45.100 -0.393 0.000 0.763 74 G HN 0.305 nan 8.290 nan 0.000 0.554 75 E N 0.479 120.452 120.200 -0.378 0.000 2.072 75 E HA -0.077 4.276 4.350 0.004 0.000 0.190 75 E C 2.639 179.232 176.600 -0.012 0.000 0.982 75 E CA 1.510 57.832 56.400 -0.131 0.000 0.803 75 E CB -0.277 29.348 29.700 -0.125 0.000 0.755 75 E HN 0.707 nan 8.360 nan 0.000 0.453 76 Q N 0.445 120.222 119.800 -0.038 0.000 2.172 76 Q HA -0.044 4.298 4.340 0.004 0.000 0.200 76 Q C 1.904 177.917 176.000 0.020 0.000 0.964 76 Q CA 1.268 57.067 55.803 -0.006 0.000 0.855 76 Q CB -0.503 28.226 28.738 -0.015 0.000 0.918 76 Q HN 0.284 nan 8.270 nan 0.000 0.444 77 I N 1.136 121.720 120.570 0.023 0.000 2.179 77 I HA -0.269 3.903 4.170 0.004 0.000 0.242 77 I C 2.449 178.613 176.117 0.078 0.000 1.088 77 I CA 1.156 62.486 61.300 0.050 0.000 1.357 77 I CB -0.522 37.511 38.000 0.055 0.000 1.051 77 I HN 0.418 nan 8.210 nan 0.000 0.409 78 A N 0.655 123.546 122.820 0.120 0.000 1.877 78 A HA -0.174 4.148 4.320 0.004 0.000 0.216 78 A C 2.531 180.165 177.584 0.082 0.000 1.186 78 A CA 1.889 54.005 52.037 0.131 0.000 0.620 78 A CB -0.918 18.216 19.000 0.222 0.000 0.822 78 A HN 0.430 nan 8.150 nan 0.000 0.443 79 A N 0.006 122.870 122.820 0.074 0.000 1.933 79 A HA -0.179 4.143 4.320 0.004 0.000 0.218 79 A C 1.853 179.461 177.584 0.041 0.000 1.175 79 A CA 1.640 53.708 52.037 0.052 0.000 0.628 79 A CB -0.601 18.425 19.000 0.044 0.000 0.814 79 A HN 0.538 nan 8.150 nan 0.000 0.444 80 N N -0.171 118.556 118.700 0.044 0.000 2.520 80 N HA -0.070 4.673 4.740 0.004 0.000 0.185 80 N C 1.056 176.597 175.510 0.052 0.000 1.068 80 N CA 0.661 53.737 53.050 0.044 0.000 0.911 80 N CB -0.046 38.468 38.487 0.045 0.000 0.961 80 N HN 0.324 nan 8.380 nan 0.000 0.446 81 K N 0.461 120.892 120.400 0.052 0.000 2.366 81 K HA 0.100 4.423 4.320 0.004 0.000 0.198 81 K C 0.282 176.905 176.600 0.039 0.000 1.044 81 K CA 0.006 56.323 56.287 0.051 0.000 0.973 81 K CB -0.088 32.438 32.500 0.042 0.000 0.767 81 K HN -0.028 nan 8.250 nan 0.000 0.475 82 V N 4.334 124.265 119.914 0.029 0.000 2.521 82 V HA 0.055 4.177 4.120 0.004 0.000 0.286 82 V C -2.236 173.868 176.094 0.016 0.000 1.034 82 V CA -1.574 60.736 62.300 0.015 0.000 1.045 82 V CB 0.522 32.349 31.823 0.006 0.000 0.974 82 V HN 0.028 nan 8.190 nan 0.000 0.480 83 P HA 0.167 nan 4.420 nan 0.000 0.261 83 P C 0.963 178.261 177.300 -0.003 0.000 1.183 83 P CA 1.404 64.509 63.100 0.009 0.000 0.761 83 P CB 0.425 32.128 31.700 0.005 0.000 0.785 84 G N 2.103 110.900 108.800 -0.005 0.000 2.199 84 G HA2 -0.185 3.778 3.960 0.004 0.000 0.254 84 G HA3 -0.185 3.778 3.960 0.004 0.000 0.254 84 G C 0.397 175.290 174.900 -0.013 0.000 0.982 84 G CA 0.008 45.100 45.100 -0.013 0.000 0.632 84 G HN 0.857 nan 8.290 nan 0.000 0.529 85 A N 0.054 122.873 122.820 -0.002 0.000 2.327 85 A HA 0.830 5.152 4.320 0.004 0.000 0.283 85 A C 0.509 178.096 177.584 0.005 0.000 1.127 85 A CA -0.113 51.926 52.037 0.003 0.000 0.810 85 A CB 0.513 19.520 19.000 0.012 0.000 1.066 85 A HN 0.501 nan 8.150 nan 0.000 0.492 86 R N 0.944 121.445 120.500 0.002 0.000 2.473 86 R HA 0.421 4.763 4.340 0.004 0.000 0.303 86 R C -1.633 174.677 176.300 0.016 0.000 1.002 86 R CA -0.231 55.870 56.100 0.002 0.000 0.884 86 R CB 1.574 31.858 30.300 -0.027 0.000 1.173 86 R HN 0.633 nan 8.270 nan 0.000 0.464 87 C N 3.519 122.829 119.300 0.016 0.000 2.316 87 C HA 0.721 5.184 4.460 0.004 0.000 0.324 87 C C 0.506 175.496 174.990 -0.001 0.000 1.226 87 C CA -0.261 58.760 59.018 0.006 0.000 1.450 87 C CB -0.133 27.610 27.740 0.005 0.000 2.123 87 C HN 0.931 nan 8.230 nan 0.000 0.454 88 A N 4.758 127.570 122.820 -0.013 0.000 2.271 88 A HA 0.687 5.009 4.320 0.004 0.000 0.288 88 A C -0.675 176.896 177.584 -0.022 0.000 1.094 88 A CA -0.497 51.537 52.037 -0.004 0.000 0.828 88 A CB 0.468 19.468 19.000 0.000 0.000 1.091 88 A HN 0.997 nan 8.150 nan 0.000 0.493 89 L N 1.479 122.720 121.223 0.029 0.000 2.257 89 L HA 0.617 4.959 4.340 0.004 0.000 0.290 89 L C 0.298 177.230 176.870 0.104 0.000 1.044 89 L CA 0.134 55.011 54.840 0.062 0.000 0.810 89 L CB 0.875 42.998 42.059 0.106 0.000 1.193 89 L HN 0.706 nan 8.230 nan 0.000 0.425 90 A N 6.597 129.431 122.820 0.023 0.000 2.253 90 A HA 0.460 4.782 4.320 0.004 0.000 0.316 90 A C 0.043 177.675 177.584 0.081 0.000 1.327 90 A CA -0.590 51.422 52.037 -0.042 0.000 0.917 90 A CB -0.002 18.901 19.000 -0.162 0.000 1.162 90 A HN 0.947 nan 8.150 nan 0.000 0.535 91 W N 2.471 123.765 121.300 -0.011 0.000 2.862 91 W HA 0.400 5.067 4.660 0.011 0.000 0.376 91 W C -0.203 176.315 176.519 -0.002 0.000 1.028 91 W CA 0.297 57.692 57.345 0.084 0.000 1.757 91 W CB -1.020 28.523 29.460 0.139 0.000 1.128 91 W HN 0.876 nan 8.180 nan 0.000 0.566 92 S N -1.428 114.028 115.700 -0.406 0.000 2.587 92 S HA 0.339 4.812 4.470 0.004 0.000 0.269 92 S C 0.144 174.542 174.600 -0.337 0.000 1.154 92 S CA -0.394 57.558 58.200 -0.413 0.000 0.824 92 S CB 2.237 65.025 63.200 -0.688 0.000 1.118 92 S HN -0.200 nan 8.310 nan 0.000 0.462 93 V N 1.574 121.344 119.914 -0.240 0.000 2.343 93 V HA -0.189 3.934 4.120 0.004 0.000 0.247 93 V C 2.894 178.878 176.094 -0.182 0.000 1.051 93 V CA 2.511 64.709 62.300 -0.170 0.000 1.036 93 V CB -0.967 30.786 31.823 -0.117 0.000 0.654 93 V HN 0.973 nan 8.190 nan 0.000 0.451 94 Q N 0.201 119.861 119.800 -0.234 0.000 2.084 94 Q HA -0.219 4.124 4.340 0.004 0.000 0.202 94 Q C 2.313 178.160 176.000 -0.255 0.000 0.978 94 Q CA 2.399 58.067 55.803 -0.225 0.000 0.844 94 Q CB -0.164 28.435 28.738 -0.232 0.000 0.898 94 Q HN 0.823 nan 8.270 nan 0.000 0.426 95 T N -1.954 112.374 114.554 -0.377 0.000 2.904 95 T HA 0.085 4.437 4.350 0.004 0.000 0.267 95 T C 1.880 176.467 174.700 -0.188 0.000 1.059 95 T CA 0.823 62.726 62.100 -0.328 0.000 1.137 95 T CB -0.339 68.206 68.868 -0.539 0.000 0.879 95 T HN 0.335 nan 8.240 nan 0.000 0.467 96 A N 1.969 124.687 122.820 -0.171 0.000 1.902 96 A HA 0.321 4.643 4.320 0.004 0.000 0.217 96 A C 2.793 180.396 177.584 0.031 0.000 1.181 96 A CA 1.817 53.829 52.037 -0.043 0.000 0.623 96 A CB -1.361 17.621 19.000 -0.030 0.000 0.818 96 A HN 0.704 nan 8.150 nan 0.000 0.443 97 A N -0.456 122.339 122.820 -0.043 0.000 1.898 97 A HA 0.047 4.370 4.320 0.004 0.000 0.216 97 A C 2.142 179.680 177.584 -0.076 0.000 1.181 97 A CA 1.361 53.373 52.037 -0.043 0.000 0.620 97 A CB -0.544 18.412 19.000 -0.073 0.000 0.819 97 A HN 0.451 nan 8.150 nan 0.000 0.442 98 L N -0.738 120.400 121.223 -0.142 0.000 2.141 98 L HA -0.144 4.199 4.340 0.004 0.000 0.209 98 L C 3.048 179.852 176.870 -0.110 0.000 1.094 98 L CA 0.762 55.456 54.840 -0.243 0.000 0.763 98 L CB -0.497 41.397 42.059 -0.276 0.000 0.908 98 L HN 0.439 nan 8.230 nan 0.000 0.437 99 A N 0.058 122.863 122.820 -0.025 0.000 1.908 99 A HA -0.207 4.116 4.320 0.004 0.000 0.218 99 A C 2.405 180.037 177.584 0.079 0.000 1.181 99 A CA 1.479 53.544 52.037 0.045 0.000 0.627 99 A CB -0.335 18.715 19.000 0.084 0.000 0.818 99 A HN 0.257 nan 8.150 nan 0.000 0.445 100 R N -0.711 119.845 120.500 0.093 0.000 2.055 100 R HA -0.044 4.299 4.340 0.004 0.000 0.226 100 R C 2.161 178.570 176.300 0.182 0.000 1.135 100 R CA 1.416 57.568 56.100 0.086 0.000 0.959 100 R CB -0.940 29.371 30.300 0.019 0.000 0.854 100 R HN 0.809 nan 8.270 nan 0.000 0.431 101 E N -0.109 120.159 120.200 0.114 0.000 2.051 101 E HA -0.182 4.170 4.350 0.004 0.000 0.192 101 E C 1.627 178.410 176.600 0.303 0.000 0.991 101 E CA 1.312 57.808 56.400 0.159 0.000 0.799 101 E CB 0.108 29.793 29.700 -0.024 0.000 0.748 101 E HN 0.551 nan 8.360 nan 0.000 0.449 102 H N -1.534 117.511 119.070 -0.042 0.000 2.422 102 H HA 0.157 4.715 4.556 0.004 0.000 0.303 102 H C 1.450 176.692 175.328 -0.143 0.000 1.033 102 H CA 0.319 56.109 56.048 -0.430 0.000 1.335 102 H CB 0.420 29.937 29.762 -0.408 0.000 1.458 102 H HN 0.080 nan 8.280 nan 0.000 0.556 103 N N 1.063 119.809 118.700 0.077 0.000 2.353 103 N HA -0.089 4.654 4.740 0.004 0.000 0.185 103 N C 0.228 175.621 175.510 -0.195 0.000 1.098 103 N CA 0.214 53.257 53.050 -0.012 0.000 0.872 103 N CB 0.139 38.633 38.487 0.012 0.000 0.970 103 N HN 0.261 nan 8.380 nan 0.000 0.467 104 N N 0.995 119.528 118.700 -0.279 0.000 2.710 104 N HA -0.211 4.531 4.740 0.004 0.000 0.249 104 N C -0.635 174.707 175.510 -0.279 0.000 1.059 104 N CA 0.581 53.295 53.050 -0.559 0.000 0.720 104 N CB -1.218 36.359 38.487 -1.517 0.000 0.983 104 N HN 0.355 nan 8.380 nan 0.000 0.544 105 A N 0.242 123.014 122.820 -0.079 0.000 2.524 105 A HA 0.174 4.497 4.320 0.004 0.000 0.250 105 A C 1.213 178.853 177.584 0.094 0.000 1.078 105 A CA 0.197 52.247 52.037 0.022 0.000 0.761 105 A CB 0.301 19.359 19.000 0.096 0.000 1.012 105 A HN 0.526 nan 8.150 nan 0.000 0.500 106 Q N 1.257 121.099 119.800 0.069 0.000 2.389 106 Q HA 0.245 4.587 4.340 0.004 0.000 0.204 106 Q C -0.496 175.690 176.000 0.310 0.000 0.944 106 Q CA 0.840 56.718 55.803 0.124 0.000 0.908 106 Q CB -0.108 28.664 28.738 0.058 0.000 1.002 106 Q HN 0.697 nan 8.270 nan 0.000 0.493 107 L N 0.154 121.518 121.223 0.236 0.000 2.371 107 L HA 0.570 4.912 4.340 0.004 0.000 0.262 107 L C -0.724 176.067 176.870 -0.131 0.000 1.006 107 L CA -1.064 53.849 54.840 0.122 0.000 0.818 107 L CB 2.032 44.123 42.059 0.053 0.000 1.354 107 L HN 0.033 nan 8.230 nan 0.000 0.415 108 I N -1.667 118.624 120.570 -0.465 0.000 2.689 108 I HA 0.928 5.100 4.170 0.004 0.000 0.299 108 I C 0.008 175.966 176.117 -0.264 0.000 1.059 108 I CA -0.744 60.287 61.300 -0.448 0.000 1.055 108 I CB 2.125 39.664 38.000 -0.768 0.000 1.243 108 I HN 0.534 nan 8.210 nan 0.000 0.425 109 G N 4.935 113.643 108.800 -0.152 0.000 2.367 109 G HA2 0.743 4.706 3.960 0.004 0.000 0.314 109 G HA3 0.743 4.706 3.960 0.004 0.000 0.314 109 G C -0.870 173.987 174.900 -0.072 0.000 1.130 109 G CA -0.692 44.353 45.100 -0.093 0.000 0.864 109 G HN 0.609 nan 8.290 nan 0.000 0.486 110 I N 0.754 121.297 120.570 -0.045 0.000 2.545 110 I HA 0.422 4.595 4.170 0.004 0.000 0.292 110 I C 0.574 176.717 176.117 0.043 0.000 1.040 110 I CA -1.040 60.274 61.300 0.023 0.000 1.068 110 I CB 2.601 40.599 38.000 -0.003 0.000 1.251 110 I HN 0.563 nan 8.210 nan 0.000 0.424 111 G N 3.004 111.862 108.800 0.096 0.000 2.350 111 G HA2 0.372 4.334 3.960 0.004 0.000 0.306 111 G HA3 0.372 4.334 3.960 0.004 0.000 0.306 111 G C 0.911 175.828 174.900 0.029 0.000 1.094 111 G CA -0.195 44.911 45.100 0.011 0.000 0.953 111 G HN 0.931 nan 8.290 nan 0.000 0.420 112 G N 2.289 111.097 108.800 0.014 0.000 2.450 112 G HA2 -0.207 3.756 3.960 0.004 0.000 0.220 112 G HA3 -0.207 3.756 3.960 0.004 0.000 0.220 112 G C 1.641 176.539 174.900 -0.003 0.000 1.130 112 G CA 0.214 45.329 45.100 0.025 0.000 0.760 112 G HN 0.613 nan 8.290 nan 0.000 0.557 113 R N -0.548 119.929 120.500 -0.039 0.000 2.313 113 R HA 0.205 4.548 4.340 0.004 0.000 0.199 113 R C 1.717 177.946 176.300 -0.118 0.000 0.958 113 R CA 0.238 56.306 56.100 -0.054 0.000 1.047 113 R CB 0.017 30.292 30.300 -0.042 0.000 0.955 113 R HN 0.296 nan 8.270 nan 0.000 0.481 114 M N -0.498 118.961 119.600 -0.235 0.000 2.414 114 M HA 0.141 4.623 4.480 0.004 0.000 0.251 114 M C 0.028 175.973 176.300 -0.592 0.000 1.116 114 M CA 0.819 55.846 55.300 -0.455 0.000 1.056 114 M CB 0.156 32.361 32.600 -0.657 0.000 1.388 114 M HN 0.023 nan 8.290 nan 0.000 0.487 115 H N -0.634 118.444 119.070 0.013 0.000 2.946 115 H HA 0.392 4.956 4.556 0.014 0.000 0.365 115 H C -0.023 175.306 175.328 0.001 0.000 1.197 115 H CA -0.662 55.394 56.048 0.013 0.000 1.131 115 H CB 0.917 30.687 29.762 0.013 0.000 1.849 115 H HN 0.022 nan 8.280 nan 0.000 0.555 116 T N -1.879 112.754 114.554 0.132 0.000 2.766 116 T HA 0.148 4.500 4.350 0.004 0.000 0.295 116 T C 1.582 176.312 174.700 0.050 0.000 1.024 116 T CA -0.567 61.571 62.100 0.063 0.000 1.018 116 T CB 0.492 69.383 68.868 0.038 0.000 1.002 116 T HN 0.251 nan 8.240 nan 0.000 0.532 117 V N 1.569 121.491 119.914 0.013 0.000 2.343 117 V HA -0.113 4.009 4.120 0.004 0.000 0.247 117 V C 3.132 179.196 176.094 -0.050 0.000 1.051 117 V CA 2.181 64.470 62.300 -0.017 0.000 1.036 117 V CB -1.748 30.061 31.823 -0.025 0.000 0.654 117 V HN 1.080 nan 8.190 nan 0.000 0.451 118 A N -0.159 122.638 122.820 -0.039 0.000 1.883 118 A HA -0.291 4.031 4.320 0.004 0.000 0.217 118 A C 2.182 179.726 177.584 -0.067 0.000 1.186 118 A CA 2.193 54.196 52.037 -0.056 0.000 0.624 118 A CB -0.516 18.467 19.000 -0.029 0.000 0.822 118 A HN 0.635 nan 8.150 nan 0.000 0.444 119 E N -0.492 119.685 120.200 -0.038 0.000 2.106 119 E HA -0.035 4.317 4.350 0.004 0.000 0.192 119 E C 2.308 178.818 176.600 -0.149 0.000 0.984 119 E CA 0.842 57.203 56.400 -0.064 0.000 0.806 119 E CB -0.267 29.438 29.700 0.007 0.000 0.750 119 E HN 0.628 nan 8.360 nan 0.000 0.458 120 A N 1.083 123.834 122.820 -0.115 0.000 1.898 120 A HA -0.141 4.182 4.320 0.004 0.000 0.216 120 A C 2.157 179.649 177.584 -0.152 0.000 1.181 120 A CA 0.990 52.940 52.037 -0.145 0.000 0.620 120 A CB -0.557 18.416 19.000 -0.046 0.000 0.819 120 A HN 0.134 nan 8.150 nan 0.000 0.442 121 L N -0.901 120.213 121.223 -0.181 0.000 2.141 121 L HA -0.146 4.196 4.340 0.004 0.000 0.209 121 L C 3.027 179.783 176.870 -0.191 0.000 1.094 121 L CA 0.876 55.541 54.840 -0.292 0.000 0.763 121 L CB -0.536 41.196 42.059 -0.545 0.000 0.908 121 L HN 0.445 nan 8.230 nan 0.000 0.437 122 A N 0.324 123.062 122.820 -0.136 0.000 1.930 122 A HA -0.146 4.177 4.320 0.004 0.000 0.217 122 A C 2.209 179.749 177.584 -0.074 0.000 1.175 122 A CA 1.262 53.252 52.037 -0.079 0.000 0.627 122 A CB -0.506 18.450 19.000 -0.074 0.000 0.815 122 A HN 0.327 nan 8.150 nan 0.000 0.443 123 I N -0.586 119.912 120.570 -0.119 0.000 2.179 123 I HA -0.209 3.963 4.170 0.004 0.000 0.242 123 I C 2.361 178.457 176.117 -0.035 0.000 1.088 123 I CA 1.060 62.288 61.300 -0.121 0.000 1.357 123 I CB -0.274 37.596 38.000 -0.215 0.000 1.051 123 I HN 0.153 nan 8.210 nan 0.000 0.409 124 V N 0.832 120.732 119.914 -0.024 0.000 2.287 124 V HA -0.331 3.791 4.120 0.004 0.000 0.248 124 V C 2.106 178.265 176.094 0.108 0.000 1.053 124 V CA 2.094 64.433 62.300 0.065 0.000 1.027 124 V CB -0.694 31.162 31.823 0.054 0.000 0.646 124 V HN 0.414 nan 8.190 nan 0.000 0.447 125 D N 0.373 120.825 120.400 0.086 0.000 2.104 125 D HA -0.163 4.480 4.640 0.004 0.000 0.194 125 D C 2.228 178.557 176.300 0.050 0.000 0.994 125 D CA 1.808 55.864 54.000 0.093 0.000 0.830 125 D CB -0.421 40.444 40.800 0.108 0.000 0.959 125 D HN 0.453 nan 8.370 nan 0.000 0.452 126 A N 0.303 123.147 122.820 0.040 0.000 1.902 126 A HA -0.173 4.150 4.320 0.004 0.000 0.217 126 A C 2.109 179.726 177.584 0.054 0.000 1.181 126 A CA 1.053 53.105 52.037 0.024 0.000 0.623 126 A CB -0.942 18.055 19.000 -0.004 0.000 0.818 126 A HN 0.255 nan 8.150 nan 0.000 0.443 127 F N 1.167 121.076 119.950 -0.068 0.000 2.134 127 F HA -0.144 4.388 4.527 0.008 0.000 0.299 127 F C 2.128 177.888 175.800 -0.067 0.000 1.097 127 F CA 2.017 59.978 58.000 -0.066 0.000 1.264 127 F CB -0.222 38.736 39.000 -0.069 0.000 1.001 127 F HN 0.124 nan 8.300 nan 0.000 0.479 128 V N -1.956 117.837 119.914 -0.202 0.000 3.461 128 V HA 0.054 4.176 4.120 0.004 0.000 0.267 128 V C 1.494 177.462 176.094 -0.211 0.000 1.186 128 V CA 1.594 63.680 62.300 -0.357 0.000 1.154 128 V CB -1.290 30.260 31.823 -0.455 0.000 0.802 128 V HN 0.514 nan 8.190 nan 0.000 0.474 129 T N -4.077 110.411 114.554 -0.110 0.000 2.975 129 T HA 0.182 4.535 4.350 0.004 0.000 0.257 129 T C 0.790 175.466 174.700 -0.041 0.000 1.003 129 T CA 0.420 62.497 62.100 -0.037 0.000 0.932 129 T CB -0.141 68.734 68.868 0.012 0.000 1.087 129 T HN 0.397 nan 8.240 nan 0.000 0.512 130 T N 5.433 119.950 114.554 -0.062 0.000 2.794 130 T HA 0.456 4.809 4.350 0.004 0.000 0.296 130 T C -2.578 172.110 174.700 -0.020 0.000 0.949 130 T CA -0.945 61.135 62.100 -0.033 0.000 1.101 130 T CB 1.142 69.995 68.868 -0.026 0.000 0.905 130 T HN 0.233 nan 8.240 nan 0.000 0.516 131 P HA 0.092 nan 4.420 nan 0.000 0.278 131 P C -0.256 177.129 177.300 0.142 0.000 1.238 131 P CA -0.872 62.263 63.100 0.059 0.000 0.794 131 P CB 0.684 32.403 31.700 0.032 0.000 0.955 132 W N 3.562 124.847 121.300 -0.025 0.000 2.322 132 W HA 0.008 4.671 4.660 0.005 0.000 0.328 132 W C 0.870 177.408 176.519 0.031 0.000 1.395 132 W CA -0.003 57.343 57.345 0.002 0.000 1.267 132 W CB 0.623 30.084 29.460 0.001 0.000 1.259 132 W HN 0.522 nan 8.180 nan 0.000 0.560 133 S N 4.329 119.870 115.700 -0.265 0.000 2.428 133 S HA -0.189 4.283 4.470 0.004 0.000 0.230 133 S C 1.037 175.193 174.600 -0.739 0.000 1.014 133 S CA 1.385 59.355 58.200 -0.384 0.000 0.957 133 S CB -0.217 62.917 63.200 -0.110 0.000 0.784 133 S HN 0.736 nan 8.310 nan 0.000 0.499 134 K N 0.076 119.458 120.400 -1.696 0.000 3.274 134 K HA -0.166 4.157 4.320 0.004 0.000 0.300 134 K C 0.294 176.554 176.600 -0.567 0.000 1.230 134 K CA 0.384 55.899 56.287 -1.287 0.000 0.884 134 K CB -2.762 29.340 32.500 -0.663 0.000 1.242 134 K HN 0.664 nan 8.250 nan 0.000 0.467 135 A N 1.520 124.081 122.820 -0.430 0.000 2.498 135 A HA 0.007 4.329 4.320 0.004 0.000 0.239 135 A C 1.519 179.002 177.584 -0.169 0.000 1.068 135 A CA 0.555 52.452 52.037 -0.234 0.000 0.766 135 A CB 0.568 19.427 19.000 -0.236 0.000 1.003 135 A HN 0.406 nan 8.150 nan 0.000 0.497 136 Q N 1.468 121.186 119.800 -0.137 0.000 2.096 136 Q HA -0.283 4.059 4.340 0.004 0.000 0.208 136 Q C 2.157 178.119 176.000 -0.064 0.000 0.993 136 Q CA 2.507 58.267 55.803 -0.072 0.000 0.862 136 Q CB -0.186 28.510 28.738 -0.070 0.000 0.915 136 Q HN 0.894 nan 8.270 nan 0.000 0.416 137 R N -1.277 119.121 120.500 -0.171 0.000 2.096 137 R HA -0.180 4.162 4.340 0.004 0.000 0.235 137 R C 1.692 177.965 176.300 -0.046 0.000 1.127 137 R CA 1.952 57.960 56.100 -0.152 0.000 0.968 137 R CB -0.808 29.349 30.300 -0.240 0.000 0.861 137 R HN 0.517 nan 8.270 nan 0.000 0.440 138 H N -0.025 119.092 119.070 0.078 0.000 2.357 138 H HA -0.076 4.482 4.556 0.005 0.000 0.301 138 H C 2.203 177.706 175.328 0.293 0.000 1.082 138 H CA 1.301 57.475 56.048 0.209 0.000 1.342 138 H CB 0.073 30.048 29.762 0.355 0.000 1.389 138 H HN 0.222 nan 8.280 nan 0.000 0.511 139 Q N 1.294 121.351 119.800 0.428 0.000 2.119 139 Q HA -0.119 4.224 4.340 0.004 0.000 0.201 139 Q C 2.278 178.384 176.000 0.176 0.000 0.972 139 Q CA 1.275 57.281 55.803 0.338 0.000 0.847 139 Q CB -0.027 28.895 28.738 0.305 0.000 0.903 139 Q HN 0.280 nan 8.270 nan 0.000 0.433 140 R N -0.479 120.094 120.500 0.121 0.000 2.083 140 R HA -0.124 4.218 4.340 0.004 0.000 0.237 140 R C 2.151 178.496 176.300 0.075 0.000 1.137 140 R CA 1.723 57.867 56.100 0.074 0.000 0.951 140 R CB -0.016 30.308 30.300 0.039 0.000 0.851 140 R HN 0.189 nan 8.270 nan 0.000 0.434 141 R N -0.062 120.494 120.500 0.094 0.000 2.075 141 R HA -0.030 4.313 4.340 0.004 0.000 0.232 141 R C 2.348 178.693 176.300 0.075 0.000 1.126 141 R CA 1.491 57.640 56.100 0.082 0.000 0.963 141 R CB -0.312 30.048 30.300 0.101 0.000 0.858 141 R HN 0.263 nan 8.270 nan 0.000 0.435 142 I N 1.138 121.761 120.570 0.089 0.000 2.208 142 I HA -0.302 3.871 4.170 0.004 0.000 0.245 142 I C 1.420 177.561 176.117 0.041 0.000 1.097 142 I CA 1.339 62.667 61.300 0.046 0.000 1.363 142 I CB -0.261 37.749 38.000 0.018 0.000 1.051 142 I HN 0.137 nan 8.210 nan 0.000 0.413 143 D N 0.723 121.156 120.400 0.055 0.000 2.144 143 D HA -0.105 4.537 4.640 0.004 0.000 0.200 143 D C 2.229 178.554 176.300 0.041 0.000 0.978 143 D CA 1.223 55.250 54.000 0.044 0.000 0.833 143 D CB -0.160 40.669 40.800 0.049 0.000 0.961 143 D HN 0.333 nan 8.370 nan 0.000 0.470 144 I N 0.299 120.897 120.570 0.046 0.000 2.179 144 I HA -0.236 3.937 4.170 0.004 0.000 0.242 144 I C 2.292 178.447 176.117 0.064 0.000 1.088 144 I CA 0.557 61.885 61.300 0.047 0.000 1.357 144 I CB -0.112 37.910 38.000 0.038 0.000 1.051 144 I HN 0.004 nan 8.210 nan 0.000 0.409 145 L N 1.090 122.348 121.223 0.060 0.000 2.046 145 L HA -0.125 4.217 4.340 0.004 0.000 0.208 145 L C 2.525 179.448 176.870 0.088 0.000 1.077 145 L CA 2.055 56.946 54.840 0.085 0.000 0.747 145 L CB -0.784 41.311 42.059 0.059 0.000 0.896 145 L HN 0.194 nan 8.230 nan 0.000 0.432 146 A N -0.845 121.999 122.820 0.041 0.000 1.933 146 A HA -0.239 4.083 4.320 0.004 0.000 0.218 146 A C 2.243 179.817 177.584 -0.015 0.000 1.175 146 A CA 1.707 53.748 52.037 0.006 0.000 0.628 146 A CB -0.620 18.380 19.000 0.000 0.000 0.814 146 A HN 0.545 nan 8.150 nan 0.000 0.444 147 E N -1.145 119.062 120.200 0.011 0.000 2.107 147 E HA -0.182 4.170 4.350 0.004 0.000 0.191 147 E C 1.711 178.293 176.600 -0.030 0.000 0.982 147 E CA 1.436 57.832 56.400 -0.007 0.000 0.809 147 E CB -0.570 29.142 29.700 0.020 0.000 0.756 147 E HN 0.691 nan 8.360 nan 0.000 0.459 148 Y N 0.972 121.220 120.300 -0.087 0.000 2.181 148 Y HA -0.169 4.384 4.550 0.004 0.000 0.288 148 Y C 2.196 177.921 175.900 -0.291 0.000 1.146 148 Y CA 2.235 60.260 58.100 -0.125 0.000 1.164 148 Y CB -0.093 38.324 38.460 -0.073 0.000 0.982 148 Y HN 0.151 nan 8.280 nan 0.000 0.515 149 E N 0.091 120.061 120.200 -0.384 0.000 2.153 149 E HA -0.261 4.091 4.350 0.004 0.000 0.194 149 E C 2.410 178.654 176.600 -0.593 0.000 0.988 149 E CA 1.031 57.097 56.400 -0.557 0.000 0.811 149 E CB -0.162 29.434 29.700 -0.174 0.000 0.746 149 E HN 0.444 nan 8.360 nan 0.000 0.466 150 R N -0.471 119.822 120.500 -0.344 0.000 2.075 150 R HA -0.094 4.249 4.340 0.004 0.000 0.232 150 R C 2.064 178.233 176.300 -0.218 0.000 1.126 150 R CA 1.943 57.917 56.100 -0.210 0.000 0.963 150 R CB -0.038 30.194 30.300 -0.113 0.000 0.858 150 R HN 0.276 nan 8.270 nan 0.000 0.435 151 T N -4.222 110.155 114.554 -0.294 0.000 2.969 151 T HA 0.088 4.441 4.350 0.004 0.000 0.250 151 T C 0.265 174.878 174.700 -0.145 0.000 1.021 151 T CA -0.101 61.905 62.100 -0.156 0.000 1.003 151 T CB 0.062 68.879 68.868 -0.085 0.000 1.040 151 T HN 0.401 nan 8.240 nan 0.000 0.492 152 H N 1.464 120.281 119.070 -0.422 0.000 2.822 152 H HA -0.113 4.445 4.556 0.004 0.000 0.295 152 H C -0.695 174.542 175.328 -0.153 0.000 1.151 152 H CA 1.143 56.834 56.048 -0.594 0.000 1.151 152 H CB -1.958 27.591 29.762 -0.355 0.000 1.343 152 H HN 0.669 nan 8.280 nan 0.000 0.382 153 E N 0.525 120.735 120.200 0.017 0.000 2.089 153 E HA 0.516 4.868 4.350 0.004 0.000 0.284 153 E C 0.298 177.080 176.600 0.303 0.000 1.023 153 E CA -0.102 56.387 56.400 0.149 0.000 0.819 153 E CB 1.026 30.772 29.700 0.077 0.000 1.076 153 E HN 0.405 nan 8.360 nan 0.000 0.396 154 A N 5.810 128.818 122.820 0.313 0.000 2.524 154 A HA 0.157 4.479 4.320 0.004 0.000 0.250 154 A C -1.821 175.824 177.584 0.100 0.000 1.078 154 A CA -1.046 51.105 52.037 0.190 0.000 0.761 154 A CB -0.365 18.681 19.000 0.077 0.000 1.012 154 A HN 0.402 nan 8.150 nan 0.000 0.500 155 P HA 0.291 nan 4.420 nan 0.000 0.275 155 P C -2.488 174.820 177.300 0.013 0.000 1.227 155 P CA -0.970 62.154 63.100 0.040 0.000 0.781 155 P CB -0.083 31.635 31.700 0.029 0.000 0.906 156 P HA 0.037 nan 4.420 nan 0.000 0.269 156 P C -0.021 177.280 177.300 0.002 0.000 1.209 156 P CA -0.152 62.954 63.100 0.010 0.000 0.776 156 P CB 0.284 31.992 31.700 0.013 0.000 0.876 157 V N 0.409 120.322 119.914 -0.002 0.000 2.881 157 V HA 0.370 4.492 4.120 0.004 0.000 0.303 157 V C -2.034 174.060 176.094 0.000 0.000 1.070 157 V CA -1.709 60.589 62.300 -0.004 0.000 1.074 157 V CB -1.099 30.720 31.823 -0.006 0.000 1.012 157 V HN 0.427 nan 8.190 nan 0.000 0.482 158 P HA 0.556 nan 4.420 nan 0.000 0.265 158 P C 0.178 177.479 177.300 0.002 0.000 1.193 158 P CA 0.778 63.879 63.100 0.001 0.000 0.765 158 P CB 0.424 32.125 31.700 0.001 0.000 0.823 159 G N 0.000 108.801 108.800 0.002 0.000 5.446 159 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 159 G HA3 0.000 3.962 3.960 0.004 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