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 2j8m_1_A DATA FIRST_RESID 2 DATA SEQUENCE SASIRDAGVA DLPGILAIYN DAVGNTTAIW NETPVDLANR QAWFDARARQ DATA SEQUENCE GYPILVASDA AGEVLGYASY GDWRPFEGFR GTVEHSVYVR DDQRGKGLGV DATA SEQUENCE QLLQALIERA RAQGLHVMVA AIESGNAASI GLHRRLGFEI SGQMPQVGQK DATA SEQUENCE FGRWLDLTFM QLNLDPTRSA P 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 A N 2.353 125.189 122.820 0.027 0.000 2.475 3 A HA 0.903 5.224 4.320 0.002 0.000 0.301 3 A C -0.385 177.219 177.584 0.033 0.000 1.059 3 A CA -0.544 51.513 52.037 0.033 0.000 0.710 3 A CB 1.981 21.005 19.000 0.041 0.000 1.288 3 A HN 0.992 nan 8.150 nan 0.000 0.408 4 S N 0.945 116.667 115.700 0.037 0.000 2.549 4 S HA 0.686 5.157 4.470 0.002 0.000 0.297 4 S C -0.527 174.100 174.600 0.045 0.000 1.115 4 S CA -0.581 57.640 58.200 0.036 0.000 1.059 4 S CB 0.342 63.562 63.200 0.032 0.000 1.046 4 S HN 0.498 nan 8.310 nan 0.000 0.506 5 I N 5.079 125.676 120.570 0.044 0.000 2.336 5 I HA 0.535 4.706 4.170 0.002 0.000 0.292 5 I C 0.438 176.586 176.117 0.052 0.000 0.991 5 I CA -0.279 61.053 61.300 0.053 0.000 1.227 5 I CB 0.933 38.962 38.000 0.049 0.000 1.366 5 I HN 0.829 nan 8.210 nan 0.000 0.466 6 R N 3.503 124.040 120.500 0.062 0.000 2.766 6 R HA 0.511 4.852 4.340 0.002 0.000 0.270 6 R C -1.346 174.994 176.300 0.066 0.000 1.035 6 R CA -0.934 55.200 56.100 0.056 0.000 0.911 6 R CB 1.422 31.752 30.300 0.050 0.000 1.243 6 R HN 0.323 nan 8.270 nan 0.000 0.460 7 D N 0.485 120.919 120.400 0.056 0.000 2.382 7 D HA 0.235 4.876 4.640 0.002 0.000 0.245 7 D C -0.127 176.230 176.300 0.095 0.000 1.120 7 D CA 0.348 54.384 54.000 0.060 0.000 0.890 7 D CB 1.519 42.340 40.800 0.034 0.000 1.201 7 D HN 0.586 nan 8.370 nan 0.000 0.433 8 A N 1.664 124.564 122.820 0.133 0.000 2.371 8 A HA 0.557 4.878 4.320 0.002 0.000 0.257 8 A C 0.494 178.241 177.584 0.271 0.000 1.089 8 A CA -0.083 52.066 52.037 0.188 0.000 0.794 8 A CB 0.889 20.030 19.000 0.235 0.000 1.029 8 A HN 0.558 nan 8.150 nan 0.000 0.488 9 G N -0.777 108.100 108.800 0.128 0.000 2.685 9 G HA2 0.457 4.418 3.960 0.002 0.000 0.298 9 G HA3 0.457 4.418 3.960 0.002 0.000 0.298 9 G C 0.604 175.331 174.900 -0.287 0.000 1.277 9 G CA -0.102 45.017 45.100 0.031 0.000 0.986 9 G HN 0.641 nan 8.290 nan 0.000 0.487 10 V N 0.966 120.618 119.914 -0.437 0.000 2.392 10 V HA -0.199 3.922 4.120 0.002 0.000 0.249 10 V C 3.153 179.076 176.094 -0.285 0.000 1.059 10 V CA 2.627 64.604 62.300 -0.538 0.000 1.051 10 V CB -0.746 30.857 31.823 -0.367 0.000 0.658 10 V HN 0.837 nan 8.190 nan 0.000 0.455 11 A N -0.698 122.022 122.820 -0.167 0.000 2.172 11 A HA -0.186 4.135 4.320 0.002 0.000 0.216 11 A C 1.847 179.381 177.584 -0.082 0.000 1.154 11 A CA 1.544 53.521 52.037 -0.101 0.000 0.701 11 A CB -0.384 18.580 19.000 -0.060 0.000 0.789 11 A HN 0.570 nan 8.150 nan 0.000 0.465 12 D N -0.233 120.113 120.400 -0.091 0.000 2.348 12 D HA 0.040 4.681 4.640 0.002 0.000 0.211 12 D C 1.790 178.049 176.300 -0.069 0.000 0.998 12 D CA 0.261 54.232 54.000 -0.049 0.000 0.873 12 D CB -0.017 40.780 40.800 -0.005 0.000 0.925 12 D HN 0.455 nan 8.370 nan 0.000 0.524 13 L N 0.950 122.100 121.223 -0.120 0.000 2.042 13 L HA -0.142 4.199 4.340 0.002 0.000 0.210 13 L C -0.414 176.404 176.870 -0.088 0.000 1.076 13 L CA 1.419 56.194 54.840 -0.108 0.000 0.749 13 L CB -1.594 40.376 42.059 -0.148 0.000 0.893 13 L HN 0.010 nan 8.230 nan 0.000 0.432 14 P HA -0.128 nan 4.420 nan 0.000 0.217 14 P C 1.591 178.869 177.300 -0.037 0.000 1.150 14 P CA 1.676 64.745 63.100 -0.051 0.000 0.832 14 P CB -0.130 31.545 31.700 -0.040 0.000 0.787 15 G N -0.481 108.302 108.800 -0.028 0.000 2.402 15 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 15 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 15 G C 1.534 176.430 174.900 -0.006 0.000 1.162 15 G CA 0.400 45.500 45.100 -0.001 0.000 0.777 15 G HN 0.217 nan 8.290 nan 0.000 0.539 16 I N 0.091 120.616 120.570 -0.075 0.000 2.226 16 I HA -0.114 4.057 4.170 0.002 0.000 0.245 16 I C 2.569 178.584 176.117 -0.170 0.000 1.100 16 I CA 0.505 61.671 61.300 -0.224 0.000 1.374 16 I CB -0.134 37.606 38.000 -0.433 0.000 1.057 16 I HN 0.176 nan 8.210 nan 0.000 0.413 17 L N 1.271 122.416 121.223 -0.131 0.000 2.042 17 L HA -0.187 4.155 4.340 0.002 0.000 0.210 17 L C 2.564 179.440 176.870 0.011 0.000 1.076 17 L CA 2.217 57.003 54.840 -0.089 0.000 0.749 17 L CB -0.820 41.188 42.059 -0.085 0.000 0.893 17 L HN 0.188 nan 8.230 nan 0.000 0.432 18 A N -0.132 122.695 122.820 0.013 0.000 1.883 18 A HA -0.207 4.114 4.320 0.002 0.000 0.217 18 A C 2.282 179.902 177.584 0.060 0.000 1.186 18 A CA 2.246 54.304 52.037 0.035 0.000 0.624 18 A CB -0.953 18.064 19.000 0.029 0.000 0.822 18 A HN 0.527 nan 8.150 nan 0.000 0.444 19 I N -2.136 118.488 120.570 0.091 0.000 2.163 19 I HA -0.287 3.884 4.170 0.002 0.000 0.243 19 I C 2.481 178.639 176.117 0.068 0.000 1.085 19 I CA 1.958 63.333 61.300 0.125 0.000 1.347 19 I CB -0.508 37.645 38.000 0.256 0.000 1.044 19 I HN 0.543 nan 8.210 nan 0.000 0.408 20 Y N 2.327 122.587 120.300 -0.066 0.000 2.097 20 Y HA -0.328 4.223 4.550 0.002 0.000 0.282 20 Y C 2.468 178.288 175.900 -0.133 0.000 1.152 20 Y CA 1.980 59.954 58.100 -0.209 0.000 1.136 20 Y CB -0.325 37.972 38.460 -0.271 0.000 0.975 20 Y HN 0.180 nan 8.280 nan 0.000 0.498 21 N N 0.470 119.223 118.700 0.088 0.000 2.289 21 N HA -0.157 4.584 4.740 0.002 0.000 0.184 21 N C 1.258 176.752 175.510 -0.026 0.000 1.016 21 N CA 1.479 54.547 53.050 0.031 0.000 0.872 21 N CB -0.442 38.091 38.487 0.078 0.000 0.973 21 N HN 0.491 nan 8.380 nan 0.000 0.433 22 D N 0.647 121.041 120.400 -0.011 0.000 2.117 22 D HA -0.003 4.638 4.640 0.002 0.000 0.198 22 D C 1.814 178.111 176.300 -0.006 0.000 0.982 22 D CA 0.909 54.913 54.000 0.005 0.000 0.828 22 D CB -0.228 40.588 40.800 0.027 0.000 0.967 22 D HN 0.200 nan 8.370 nan 0.000 0.464 23 A N 0.484 123.273 122.820 -0.053 0.000 1.933 23 A HA -0.120 4.201 4.320 0.002 0.000 0.218 23 A C 2.488 180.031 177.584 -0.069 0.000 1.175 23 A CA 1.045 53.059 52.037 -0.038 0.000 0.628 23 A CB -0.690 18.271 19.000 -0.064 0.000 0.814 23 A HN 0.140 nan 8.150 nan 0.000 0.444 24 V N -0.370 119.432 119.914 -0.187 0.000 2.343 24 V HA -0.165 3.956 4.120 0.002 0.000 0.247 24 V C 2.673 178.742 176.094 -0.041 0.000 1.051 24 V CA 2.076 64.279 62.300 -0.162 0.000 1.036 24 V CB -1.050 30.653 31.823 -0.200 0.000 0.654 24 V HN 0.623 nan 8.190 nan 0.000 0.451 25 G N -0.710 108.097 108.800 0.012 0.000 2.492 25 G HA2 -0.108 3.853 3.960 0.002 0.000 0.214 25 G HA3 -0.108 3.853 3.960 0.002 0.000 0.214 25 G C 1.170 176.187 174.900 0.194 0.000 1.147 25 G CA 0.594 45.745 45.100 0.086 0.000 0.809 25 G HN 0.624 nan 8.290 nan 0.000 0.533 26 N N -0.742 118.049 118.700 0.151 0.000 2.184 26 N HA 0.154 4.895 4.740 0.002 0.000 0.206 26 N C 0.404 176.012 175.510 0.164 0.000 1.151 26 N CA 0.453 53.582 53.050 0.133 0.000 0.878 26 N CB 0.989 39.506 38.487 0.050 0.000 1.014 26 N HN 0.347 nan 8.380 nan 0.000 0.512 27 T N -2.677 112.020 114.554 0.239 0.000 2.804 27 T HA 0.257 4.609 4.350 0.002 0.000 0.290 27 T C 0.657 175.534 174.700 0.295 0.000 1.099 27 T CA -0.620 61.615 62.100 0.225 0.000 1.011 27 T CB 1.524 70.474 68.868 0.136 0.000 1.291 27 T HN -0.036 nan 8.240 nan 0.000 0.523 28 T N -2.084 112.621 114.554 0.253 0.000 3.186 28 T HA 0.498 4.849 4.350 0.002 0.000 0.257 28 T C 1.771 176.692 174.700 0.368 0.000 1.029 28 T CA 0.198 62.458 62.100 0.267 0.000 0.916 28 T CB -0.343 68.667 68.868 0.236 0.000 1.041 28 T HN 0.838 nan 8.240 nan 0.000 0.562 29 A N 1.480 124.438 122.820 0.230 0.000 2.014 29 A HA 0.428 4.749 4.320 0.002 0.000 0.218 29 A C 0.909 178.591 177.584 0.164 0.000 1.163 29 A CA 0.396 52.528 52.037 0.159 0.000 0.652 29 A CB -0.246 18.839 19.000 0.142 0.000 0.808 29 A HN 0.670 nan 8.150 nan 0.000 0.449 30 I N -1.484 119.205 120.570 0.198 0.000 2.466 30 I HA 0.211 4.382 4.170 0.002 0.000 0.289 30 I C -1.074 175.226 176.117 0.305 0.000 1.026 30 I CA -0.670 60.712 61.300 0.137 0.000 1.078 30 I CB 1.687 39.633 38.000 -0.090 0.000 1.249 30 I HN 0.238 nan 8.210 nan 0.000 0.429 31 W N 5.397 126.658 121.300 -0.065 0.000 1.809 31 W HA 0.322 4.983 4.660 0.002 0.000 0.399 31 W C -0.126 176.342 176.519 -0.085 0.000 0.636 31 W CA -0.633 56.662 57.345 -0.083 0.000 2.178 31 W CB -0.896 28.535 29.460 -0.049 0.000 1.632 31 W HN 0.353 nan 8.180 nan 0.000 0.470 32 N N -0.213 118.527 118.700 0.066 0.000 2.277 32 N HA 0.211 4.952 4.740 0.002 0.000 0.286 32 N C 0.129 175.582 175.510 -0.095 0.000 1.140 32 N CA -0.604 52.445 53.050 -0.002 0.000 0.799 32 N CB 1.767 40.275 38.487 0.035 0.000 1.596 32 N HN 0.095 nan 8.380 nan 0.000 0.473 33 E N -0.481 119.659 120.200 -0.101 0.000 2.603 33 E HA 0.202 4.553 4.350 0.002 0.000 0.211 33 E C -0.642 175.925 176.600 -0.055 0.000 0.995 33 E CA 0.088 56.412 56.400 -0.127 0.000 0.990 33 E CB 0.746 30.343 29.700 -0.171 0.000 1.036 33 E HN 0.331 nan 8.360 nan 0.000 0.475 34 T N 3.837 118.379 114.554 -0.020 0.000 2.788 34 T HA 0.261 4.612 4.350 0.002 0.000 0.296 34 T C -2.275 172.452 174.700 0.044 0.000 1.009 34 T CA -1.441 60.664 62.100 0.009 0.000 0.949 34 T CB 1.410 70.287 68.868 0.016 0.000 0.946 34 T HN 0.014 nan 8.240 nan 0.000 0.453 35 P HA 0.312 nan 4.420 nan 0.000 0.272 35 P C -0.256 177.089 177.300 0.075 0.000 1.230 35 P CA -0.411 62.735 63.100 0.078 0.000 0.788 35 P CB 0.794 32.521 31.700 0.045 0.000 0.949 36 V N -1.496 118.470 119.914 0.087 0.000 3.177 36 V HA 0.659 4.780 4.120 0.002 0.000 0.319 36 V C -0.195 175.878 176.094 -0.034 0.000 1.125 36 V CA -0.849 61.447 62.300 -0.007 0.000 1.029 36 V CB 1.545 33.293 31.823 -0.125 0.000 1.119 36 V HN 0.647 nan 8.190 nan 0.000 0.452 37 D N 0.142 120.510 120.400 -0.054 0.000 2.506 37 D HA 0.321 4.962 4.640 0.002 0.000 0.254 37 D C 0.732 176.992 176.300 -0.068 0.000 1.089 37 D CA -0.829 53.143 54.000 -0.046 0.000 1.050 37 D CB 1.323 42.106 40.800 -0.027 0.000 1.221 37 D HN 0.479 nan 8.370 nan 0.000 0.589 38 L N 0.693 121.884 121.223 -0.053 0.000 2.079 38 L HA -0.033 4.308 4.340 0.002 0.000 0.210 38 L C 2.205 179.050 176.870 -0.042 0.000 1.081 38 L CA 2.428 57.234 54.840 -0.056 0.000 0.752 38 L CB -1.158 40.873 42.059 -0.047 0.000 0.896 38 L HN 0.630 nan 8.230 nan 0.000 0.433 39 A N -0.537 122.266 122.820 -0.029 0.000 1.940 39 A HA -0.276 4.046 4.320 0.002 0.000 0.219 39 A C 2.254 179.839 177.584 0.001 0.000 1.176 39 A CA 1.848 53.879 52.037 -0.010 0.000 0.631 39 A CB -0.948 18.047 19.000 -0.007 0.000 0.814 39 A HN 0.674 nan 8.150 nan 0.000 0.446 40 N N -0.242 118.442 118.700 -0.027 0.000 2.084 40 N HA -0.179 4.562 4.740 0.002 0.000 0.190 40 N C 1.753 177.256 175.510 -0.012 0.000 1.030 40 N CA 1.255 54.283 53.050 -0.037 0.000 0.849 40 N CB -0.277 38.149 38.487 -0.102 0.000 1.012 40 N HN 0.293 nan 8.380 nan 0.000 0.423 41 R N 0.695 121.161 120.500 -0.057 0.000 2.148 41 R HA -0.075 4.266 4.340 0.002 0.000 0.227 41 R C 2.076 178.540 176.300 0.273 0.000 1.103 41 R CA 0.687 56.816 56.100 0.048 0.000 0.983 41 R CB -0.689 29.555 30.300 -0.094 0.000 0.874 41 R HN 0.454 nan 8.270 nan 0.000 0.451 42 Q N 0.782 120.659 119.800 0.129 0.000 2.079 42 Q HA -0.001 4.340 4.340 0.002 0.000 0.200 42 Q C 1.871 177.991 176.000 0.200 0.000 0.974 42 Q CA 1.937 57.815 55.803 0.126 0.000 0.840 42 Q CB -0.256 28.501 28.738 0.032 0.000 0.898 42 Q HN 0.258 nan 8.270 nan 0.000 0.430 43 A N -0.392 122.523 122.820 0.158 0.000 1.902 43 A HA -0.163 4.158 4.320 0.002 0.000 0.217 43 A C 1.931 179.633 177.584 0.196 0.000 1.181 43 A CA 1.412 53.534 52.037 0.141 0.000 0.623 43 A CB -1.368 17.693 19.000 0.101 0.000 0.818 43 A HN 0.759 nan 8.150 nan 0.000 0.443 44 W N -0.224 121.096 121.300 0.032 0.000 2.358 44 W HA -0.191 4.471 4.660 0.003 0.000 0.303 44 W C 1.749 178.310 176.519 0.069 0.000 1.208 44 W CA 1.731 59.096 57.345 0.034 0.000 1.274 44 W CB -0.535 28.921 29.460 -0.006 0.000 1.138 44 W HN 0.329 nan 8.180 nan 0.000 0.515 45 F N 1.982 121.875 119.950 -0.095 0.000 2.095 45 F HA -0.255 4.273 4.527 0.001 0.000 0.298 45 F C 2.122 177.761 175.800 -0.267 0.000 1.104 45 F CA 2.637 60.425 58.000 -0.354 0.000 1.232 45 F CB -0.672 38.261 39.000 -0.112 0.000 0.987 45 F HN -0.193 nan 8.300 nan 0.000 0.475 46 D N 0.401 120.797 120.400 -0.007 0.000 2.144 46 D HA -0.105 4.536 4.640 0.002 0.000 0.200 46 D C 2.383 178.582 176.300 -0.168 0.000 0.978 46 D CA 1.329 55.273 54.000 -0.092 0.000 0.833 46 D CB -0.646 40.184 40.800 0.049 0.000 0.961 46 D HN 0.404 nan 8.370 nan 0.000 0.470 47 A N 1.403 124.151 122.820 -0.120 0.000 1.933 47 A HA -0.176 4.145 4.320 0.002 0.000 0.218 47 A C 2.188 179.662 177.584 -0.185 0.000 1.175 47 A CA 1.056 53.031 52.037 -0.104 0.000 0.628 47 A CB -0.236 18.758 19.000 -0.010 0.000 0.814 47 A HN 0.014 nan 8.150 nan 0.000 0.444 48 R N -0.431 119.882 120.500 -0.313 0.000 2.073 48 R HA -0.079 4.262 4.340 0.002 0.000 0.234 48 R C 2.488 178.590 176.300 -0.330 0.000 1.134 48 R CA 1.450 57.358 56.100 -0.320 0.000 0.952 48 R CB -1.117 28.848 30.300 -0.558 0.000 0.850 48 R HN 0.526 nan 8.270 nan 0.000 0.433 49 A N 1.038 123.608 122.820 -0.417 0.000 1.908 49 A HA -0.176 4.145 4.320 0.002 0.000 0.218 49 A C 2.259 179.691 177.584 -0.254 0.000 1.181 49 A CA 1.403 53.226 52.037 -0.356 0.000 0.627 49 A CB -0.471 18.284 19.000 -0.409 0.000 0.818 49 A HN 0.232 nan 8.150 nan 0.000 0.445 50 R N -0.798 119.568 120.500 -0.223 0.000 2.127 50 R HA -0.137 4.204 4.340 0.002 0.000 0.238 50 R C 2.084 178.252 176.300 -0.220 0.000 1.134 50 R CA 1.667 57.662 56.100 -0.176 0.000 0.975 50 R CB -0.181 30.041 30.300 -0.131 0.000 0.865 50 R HN 0.677 nan 8.270 nan 0.000 0.447 51 Q N -1.286 118.319 119.800 -0.325 0.000 2.425 51 Q HA 0.087 4.428 4.340 0.002 0.000 0.204 51 Q C 0.656 176.302 176.000 -0.590 0.000 0.933 51 Q CA 0.482 55.965 55.803 -0.534 0.000 0.939 51 Q CB 1.063 29.273 28.738 -0.880 0.000 1.044 51 Q HN 0.550 nan 8.270 nan 0.000 0.513 52 G N 0.591 109.180 108.800 -0.353 0.000 2.136 52 G HA2 -0.294 3.667 3.960 0.002 0.000 0.242 52 G HA3 -0.294 3.667 3.960 0.002 0.000 0.242 52 G C -0.337 174.535 174.900 -0.046 0.000 0.989 52 G CA -0.211 44.778 45.100 -0.185 0.000 0.682 52 G HN 0.415 nan 8.290 nan 0.000 0.522 53 Y N 1.255 121.483 120.300 -0.121 0.000 2.313 53 Y HA 0.441 4.992 4.550 0.001 0.000 0.332 53 Y C -1.416 174.256 175.900 -0.380 0.000 1.071 53 Y CA -2.307 55.653 58.100 -0.234 0.000 1.169 53 Y CB 1.637 39.995 38.460 -0.170 0.000 1.192 53 Y HN 0.062 nan 8.280 nan 0.000 0.487 54 P HA 0.292 nan 4.420 nan 0.000 0.279 54 P C -0.813 176.328 177.300 -0.264 0.000 1.252 54 P CA -0.175 62.763 63.100 -0.271 0.000 0.811 54 P CB 1.898 33.477 31.700 -0.201 0.000 1.035 55 I N 2.089 122.560 120.570 -0.166 0.000 2.439 55 I HA 0.320 4.491 4.170 0.002 0.000 0.283 55 I C -0.040 176.122 176.117 0.075 0.000 1.023 55 I CA -0.682 60.598 61.300 -0.034 0.000 1.100 55 I CB 1.379 39.292 38.000 -0.145 0.000 1.238 55 I HN 0.103 nan 8.210 nan 0.000 0.445 56 L N 6.930 128.245 121.223 0.152 0.000 2.331 56 L HA 0.756 5.098 4.340 0.002 0.000 0.275 56 L C -0.281 176.726 176.870 0.228 0.000 1.022 56 L CA -1.102 53.828 54.840 0.150 0.000 0.812 56 L CB 1.957 44.082 42.059 0.110 0.000 1.257 56 L HN 0.346 nan 8.230 nan 0.000 0.435 57 V N -0.741 119.281 119.914 0.181 0.000 2.823 57 V HA 0.904 5.025 4.120 0.002 0.000 0.312 57 V C -0.293 175.884 176.094 0.138 0.000 1.072 57 V CA -0.782 61.637 62.300 0.198 0.000 0.937 57 V CB 1.739 33.665 31.823 0.171 0.000 1.013 57 V HN 0.815 nan 8.190 nan 0.000 0.430 58 A N 3.084 125.986 122.820 0.136 0.000 2.253 58 A HA 0.836 5.157 4.320 0.002 0.000 0.316 58 A C 0.301 177.938 177.584 0.088 0.000 1.327 58 A CA 0.049 52.144 52.037 0.096 0.000 0.917 58 A CB 0.218 19.270 19.000 0.087 0.000 1.162 58 A HN 1.702 nan 8.150 nan 0.000 0.535 59 S N 1.931 117.673 115.700 0.070 0.000 2.568 59 S HA 0.754 5.225 4.470 0.002 0.000 0.302 59 S C -0.592 174.035 174.600 0.046 0.000 1.082 59 S CA -0.662 57.574 58.200 0.059 0.000 1.009 59 S CB 1.605 64.838 63.200 0.054 0.000 1.069 59 S HN 0.724 nan 8.310 nan 0.000 0.500 60 D N 0.884 121.308 120.400 0.040 0.000 2.549 60 D HA 0.619 5.260 4.640 0.002 0.000 0.270 60 D C 1.421 177.737 176.300 0.027 0.000 1.181 60 D CA -0.486 53.534 54.000 0.032 0.000 1.070 60 D CB 0.126 40.945 40.800 0.031 0.000 1.154 60 D HN 0.569 nan 8.370 nan 0.000 0.602 61 A N -0.172 122.662 122.820 0.022 0.000 1.917 61 A HA -0.055 4.266 4.320 0.002 0.000 0.219 61 A C 2.113 179.707 177.584 0.018 0.000 1.182 61 A CA 2.739 54.788 52.037 0.019 0.000 0.633 61 A CB -1.460 17.549 19.000 0.016 0.000 0.819 61 A HN 0.721 nan 8.150 nan 0.000 0.448 62 A N -2.125 120.706 122.820 0.018 0.000 2.168 62 A HA 0.366 4.687 4.320 0.002 0.000 0.215 62 A C 1.957 179.552 177.584 0.017 0.000 1.152 62 A CA 1.356 53.403 52.037 0.016 0.000 0.716 62 A CB -0.962 18.048 19.000 0.016 0.000 0.794 62 A HN 2.011 nan 8.150 nan 0.000 0.465 63 G N -0.878 107.935 108.800 0.022 0.000 2.141 63 G HA2 -0.228 3.733 3.960 0.002 0.000 0.242 63 G HA3 -0.228 3.733 3.960 0.002 0.000 0.242 63 G C -0.118 174.799 174.900 0.027 0.000 0.982 63 G CA 0.283 45.397 45.100 0.023 0.000 0.662 63 G HN 0.619 nan 8.290 nan 0.000 0.527 64 E N -0.178 120.040 120.200 0.030 0.000 2.373 64 E HA 0.368 4.719 4.350 0.002 0.000 0.267 64 E C 0.397 177.028 176.600 0.050 0.000 1.032 64 E CA -0.418 56.003 56.400 0.035 0.000 0.889 64 E CB 1.585 31.306 29.700 0.034 0.000 0.984 64 E HN 0.090 nan 8.360 nan 0.000 0.425 65 V N 5.380 125.330 119.914 0.059 0.000 2.387 65 V HA -0.016 4.105 4.120 0.002 0.000 0.260 65 V C 1.111 177.267 176.094 0.104 0.000 1.054 65 V CA 0.274 62.628 62.300 0.090 0.000 0.967 65 V CB 0.197 32.077 31.823 0.095 0.000 1.036 65 V HN 0.633 nan 8.190 nan 0.000 0.481 66 L N 4.268 125.555 121.223 0.105 0.000 2.529 66 L HA 0.471 4.812 4.340 0.002 0.000 0.223 66 L C 1.034 177.981 176.870 0.127 0.000 1.113 66 L CA 0.575 55.474 54.840 0.099 0.000 0.861 66 L CB -0.000 42.103 42.059 0.074 0.000 1.012 66 L HN 0.803 nan 8.230 nan 0.000 0.461 67 G N -0.607 108.299 108.800 0.177 0.000 2.355 67 G HA2 0.394 4.355 3.960 0.002 0.000 0.296 67 G HA3 0.394 4.355 3.960 0.002 0.000 0.296 67 G C -2.177 172.918 174.900 0.324 0.000 1.507 67 G CA -0.457 44.773 45.100 0.217 0.000 0.823 67 G HN -0.018 nan 8.290 nan 0.000 0.569 68 Y N -1.633 118.791 120.300 0.207 0.000 2.638 68 Y HA 0.906 5.457 4.550 0.001 0.000 0.335 68 Y C -0.444 175.628 175.900 0.287 0.000 1.155 68 Y CA -1.011 57.232 58.100 0.237 0.000 1.046 68 Y CB 1.398 40.023 38.460 0.274 0.000 1.303 68 Y HN 1.647 nan 8.280 nan 0.000 0.460 69 A N 1.476 124.497 122.820 0.335 0.000 2.587 69 A HA 0.887 5.208 4.320 0.002 0.000 0.293 69 A C -1.082 176.701 177.584 0.332 0.000 1.087 69 A CA -0.063 52.107 52.037 0.221 0.000 0.692 69 A CB 1.696 20.770 19.000 0.122 0.000 1.291 69 A HN 1.413 nan 8.150 nan 0.000 0.407 70 S N -1.034 114.853 115.700 0.312 0.000 2.636 70 S HA 0.794 5.265 4.470 0.002 0.000 0.266 70 S C -1.926 172.832 174.600 0.263 0.000 1.147 70 S CA -0.162 58.169 58.200 0.218 0.000 0.815 70 S CB 1.031 64.464 63.200 0.389 0.000 1.119 70 S HN 1.835 nan 8.310 nan 0.000 0.470 71 Y N -1.001 119.389 120.300 0.151 0.000 2.597 71 Y HA 0.880 5.431 4.550 0.001 0.000 0.340 71 Y C -0.067 175.745 175.900 -0.147 0.000 1.097 71 Y CA -0.538 57.592 58.100 0.050 0.000 1.037 71 Y CB 0.911 39.377 38.460 0.009 0.000 1.305 71 Y HN 0.950 nan 8.280 nan 0.000 0.463 72 G N -0.016 108.840 108.800 0.093 0.000 2.706 72 G HA2 0.359 4.320 3.960 0.002 0.000 0.307 72 G HA3 0.359 4.320 3.960 0.002 0.000 0.307 72 G C -1.800 173.107 174.900 0.012 0.000 1.307 72 G CA -1.095 43.962 45.100 -0.072 0.000 0.790 72 G HN 0.581 nan 8.290 nan 0.000 0.503 73 D N -0.609 119.924 120.400 0.223 0.000 2.472 73 D HA 0.064 4.705 4.640 0.002 0.000 0.237 73 D C 0.174 176.605 176.300 0.219 0.000 1.141 73 D CA -0.053 54.084 54.000 0.229 0.000 0.875 73 D CB 1.585 42.512 40.800 0.211 0.000 1.192 73 D HN 0.393 nan 8.370 nan 0.000 0.450 74 W N 3.135 124.439 121.300 0.005 0.000 2.633 74 W HA 0.097 4.758 4.660 0.002 0.000 0.295 74 W C 0.166 176.600 176.519 -0.142 0.000 1.133 74 W CA 0.537 57.849 57.345 -0.055 0.000 1.490 74 W CB 0.366 29.784 29.460 -0.070 0.000 1.127 74 W HN 0.135 nan 8.180 nan 0.000 0.538 75 R N 1.102 121.335 120.500 -0.444 0.000 2.621 75 R HA 0.242 4.583 4.340 0.002 0.000 0.292 75 R C -2.146 173.928 176.300 -0.376 0.000 0.969 75 R CA -1.946 53.729 56.100 -0.709 0.000 0.887 75 R CB 1.903 31.308 30.300 -1.491 0.000 1.180 75 R HN -0.188 nan 8.270 nan 0.000 0.450 76 P HA 0.016 nan 4.420 nan 0.000 0.237 76 P C -1.196 175.496 177.300 -1.013 0.000 1.701 76 P CA 0.528 63.232 63.100 -0.661 0.000 0.955 76 P CB -0.267 31.050 31.700 -0.640 0.000 1.937 77 F N -0.512 119.530 119.950 0.153 0.000 2.619 77 F HA 0.224 4.752 4.527 0.002 0.000 0.308 77 F C 1.699 177.637 175.800 0.230 0.000 1.097 77 F CA -0.994 57.132 58.000 0.211 0.000 0.953 77 F CB 1.368 40.554 39.000 0.310 0.000 1.287 77 F HN -0.112 nan 8.300 nan 0.000 0.446 78 E N 0.415 120.786 120.200 0.285 0.000 2.204 78 E HA -0.090 4.261 4.350 0.002 0.000 0.195 78 E C 1.863 178.547 176.600 0.140 0.000 0.990 78 E CA 1.312 57.819 56.400 0.178 0.000 0.821 78 E CB -0.274 29.492 29.700 0.110 0.000 0.750 78 E HN 0.900 nan 8.360 nan 0.000 0.477 79 G N 0.493 109.351 108.800 0.097 0.000 2.470 79 G HA2 -0.199 3.762 3.960 0.002 0.000 0.220 79 G HA3 -0.199 3.762 3.960 0.002 0.000 0.220 79 G C 0.788 175.547 174.900 -0.234 0.000 1.121 79 G CA 0.335 45.349 45.100 -0.144 0.000 0.766 79 G HN 0.286 nan 8.290 nan 0.000 0.553 80 F N 0.485 120.538 119.950 0.171 0.000 2.639 80 F HA 0.230 4.758 4.527 0.001 0.000 0.300 80 F C 2.279 178.191 175.800 0.188 0.000 1.109 80 F CA -0.413 57.711 58.000 0.207 0.000 1.335 80 F CB 0.293 39.449 39.000 0.261 0.000 1.014 80 F HN 0.080 nan 8.300 nan 0.000 0.537 81 R N -0.006 120.652 120.500 0.263 0.000 2.241 81 R HA -0.033 4.308 4.340 0.002 0.000 0.224 81 R C 1.821 178.238 176.300 0.195 0.000 1.101 81 R CA 1.324 57.556 56.100 0.221 0.000 0.995 81 R CB -0.892 29.500 30.300 0.153 0.000 0.870 81 R HN 0.295 nan 8.270 nan 0.000 0.463 82 G N 0.273 109.178 108.800 0.175 0.000 3.042 82 G HA2 0.035 3.996 3.960 0.002 0.000 0.212 82 G HA3 0.035 3.996 3.960 0.002 0.000 0.212 82 G C -0.266 174.734 174.900 0.167 0.000 1.166 82 G CA -0.081 45.110 45.100 0.152 0.000 0.767 82 G HN 0.232 nan 8.290 nan 0.000 0.546 83 T N 0.566 115.251 114.554 0.219 0.000 2.829 83 T HA 0.548 4.899 4.350 0.002 0.000 0.280 83 T C -0.503 174.292 174.700 0.157 0.000 0.999 83 T CA -0.421 61.789 62.100 0.184 0.000 0.983 83 T CB 2.259 71.321 68.868 0.325 0.000 0.968 83 T HN 0.314 nan 8.240 nan 0.000 0.446 84 V N 0.517 120.428 119.914 -0.005 0.000 2.914 84 V HA 0.732 4.853 4.120 0.002 0.000 0.314 84 V C -0.631 175.455 176.094 -0.014 0.000 1.084 84 V CA -1.129 61.144 62.300 -0.045 0.000 0.963 84 V CB 2.102 33.715 31.823 -0.350 0.000 1.025 84 V HN 0.901 nan 8.190 nan 0.000 0.432 85 E N 2.154 122.406 120.200 0.087 0.000 2.151 85 E HA 0.517 4.868 4.350 0.002 0.000 0.275 85 E C -0.918 175.765 176.600 0.138 0.000 0.936 85 E CA -0.588 55.854 56.400 0.069 0.000 0.777 85 E CB 1.072 30.880 29.700 0.181 0.000 1.108 85 E HN 1.083 nan 8.360 nan 0.000 0.401 86 H N 0.733 119.852 119.070 0.083 0.000 2.676 86 H HA 0.727 5.284 4.556 0.002 0.000 0.352 86 H C -1.031 174.332 175.328 0.058 0.000 1.193 86 H CA -0.853 55.283 56.048 0.147 0.000 1.243 86 H CB 1.637 31.505 29.762 0.177 0.000 1.751 86 H HN 0.294 nan 8.280 nan 0.000 0.567 87 S N 0.640 116.428 115.700 0.145 0.000 2.536 87 S HA 0.611 5.082 4.470 0.002 0.000 0.271 87 S C -1.550 172.968 174.600 -0.136 0.000 1.134 87 S CA -0.897 57.242 58.200 -0.101 0.000 0.897 87 S CB 1.393 64.570 63.200 -0.038 0.000 1.094 87 S HN 0.602 nan 8.310 nan 0.000 0.473 88 V N 2.710 122.368 119.914 -0.426 0.000 2.577 88 V HA 0.551 4.672 4.120 0.002 0.000 0.303 88 V C -1.810 173.890 176.094 -0.656 0.000 1.042 88 V CA -0.574 61.512 62.300 -0.356 0.000 0.872 88 V CB 1.282 33.019 31.823 -0.144 0.000 0.998 88 V HN 0.953 nan 8.190 nan 0.000 0.423 89 Y N 2.904 123.022 120.300 -0.303 0.000 2.346 89 Y HA 0.661 5.212 4.550 0.001 0.000 0.332 89 Y C -0.150 175.676 175.900 -0.123 0.000 0.985 89 Y CA -0.923 57.024 58.100 -0.254 0.000 1.112 89 Y CB 2.116 40.326 38.460 -0.416 0.000 1.170 89 Y HN 0.370 nan 8.280 nan 0.000 0.447 90 V N 3.905 123.864 119.914 0.075 0.000 2.532 90 V HA 0.428 4.549 4.120 0.002 0.000 0.295 90 V C 0.221 176.375 176.094 0.100 0.000 1.041 90 V CA -1.190 61.156 62.300 0.077 0.000 0.926 90 V CB 1.621 33.467 31.823 0.038 0.000 0.992 90 V HN 0.710 nan 8.190 nan 0.000 0.457 91 R N 2.317 122.879 120.500 0.104 0.000 2.623 91 R HA 0.021 4.362 4.340 0.002 0.000 0.271 91 R C 1.024 177.364 176.300 0.066 0.000 1.043 91 R CA -0.069 56.087 56.100 0.093 0.000 1.083 91 R CB 0.252 30.605 30.300 0.088 0.000 0.974 91 R HN 0.771 nan 8.270 nan 0.000 0.436 92 D N 1.782 122.218 120.400 0.059 0.000 2.228 92 D HA -0.195 4.446 4.640 0.002 0.000 0.203 92 D C 0.737 177.056 176.300 0.033 0.000 0.988 92 D CA 1.602 55.627 54.000 0.043 0.000 0.864 92 D CB 0.175 40.997 40.800 0.037 0.000 0.928 92 D HN 0.645 nan 8.370 nan 0.000 0.469 93 D N -0.400 120.020 120.400 0.035 0.000 2.349 93 D HA -0.071 4.570 4.640 0.002 0.000 0.214 93 D C 1.007 177.324 176.300 0.028 0.000 1.063 93 D CA 0.178 54.194 54.000 0.028 0.000 0.847 93 D CB 0.048 40.863 40.800 0.026 0.000 0.933 93 D HN 0.048 nan 8.370 nan 0.000 0.513 94 Q N 0.633 120.454 119.800 0.034 0.000 2.189 94 Q HA 0.235 4.576 4.340 0.002 0.000 0.221 94 Q C -0.077 175.940 176.000 0.027 0.000 0.848 94 Q CA -0.175 55.648 55.803 0.033 0.000 1.007 94 Q CB 0.856 29.620 28.738 0.043 0.000 1.116 94 Q HN 0.326 nan 8.270 nan 0.000 0.481 95 R N -0.549 119.965 120.500 0.023 0.000 2.441 95 R HA 0.405 4.746 4.340 0.002 0.000 0.284 95 R C 0.953 177.260 176.300 0.013 0.000 1.070 95 R CA 0.611 56.721 56.100 0.017 0.000 1.047 95 R CB 0.537 30.847 30.300 0.016 0.000 1.016 95 R HN 0.305 nan 8.270 nan 0.000 0.477 96 G N 1.614 110.420 108.800 0.009 0.000 2.157 96 G HA2 -0.303 3.658 3.960 0.002 0.000 0.248 96 G HA3 -0.303 3.658 3.960 0.002 0.000 0.248 96 G C 0.400 175.305 174.900 0.008 0.000 0.979 96 G CA 0.081 45.185 45.100 0.007 0.000 0.650 96 G HN 0.598 nan 8.290 nan 0.000 0.529 97 K N 0.052 120.458 120.400 0.010 0.000 2.440 97 K HA 0.446 4.767 4.320 0.002 0.000 0.206 97 K C 1.673 178.279 176.600 0.010 0.000 1.025 97 K CA 0.151 56.445 56.287 0.012 0.000 1.135 97 K CB 0.614 33.124 32.500 0.017 0.000 0.856 97 K HN 1.179 nan 8.250 nan 0.000 0.502 98 G N 1.814 110.617 108.800 0.005 0.000 2.203 98 G HA2 -0.292 3.669 3.960 0.002 0.000 0.263 98 G HA3 -0.292 3.669 3.960 0.002 0.000 0.263 98 G C 0.722 175.623 174.900 0.001 0.000 1.012 98 G CA 0.298 45.398 45.100 0.000 0.000 0.749 98 G HN 0.318 nan 8.290 nan 0.000 0.512 99 L N -0.289 120.939 121.223 0.007 0.000 2.156 99 L HA 0.076 4.417 4.340 0.002 0.000 0.208 99 L C 3.045 179.916 176.870 0.002 0.000 1.095 99 L CA 1.399 56.247 54.840 0.015 0.000 0.770 99 L CB -0.663 41.414 42.059 0.029 0.000 0.914 99 L HN 0.354 nan 8.230 nan 0.000 0.439 100 G N -0.064 108.726 108.800 -0.016 0.000 2.418 100 G HA2 -0.180 3.781 3.960 0.002 0.000 0.217 100 G HA3 -0.180 3.781 3.960 0.002 0.000 0.217 100 G C 1.591 176.453 174.900 -0.063 0.000 1.158 100 G CA 0.871 45.944 45.100 -0.045 0.000 0.771 100 G HN 0.171 nan 8.290 nan 0.000 0.545 101 V N 0.429 120.313 119.914 -0.051 0.000 2.295 101 V HA -0.249 3.872 4.120 0.002 0.000 0.246 101 V C 2.861 178.937 176.094 -0.030 0.000 1.049 101 V CA 2.174 64.444 62.300 -0.050 0.000 1.024 101 V CB -0.750 31.055 31.823 -0.031 0.000 0.648 101 V HN 0.395 nan 8.190 nan 0.000 0.447 102 Q N -0.427 119.366 119.800 -0.012 0.000 2.045 102 Q HA -0.231 4.110 4.340 0.002 0.000 0.206 102 Q C 2.344 178.349 176.000 0.008 0.000 0.991 102 Q CA 1.972 57.777 55.803 0.003 0.000 0.851 102 Q CB -0.322 28.425 28.738 0.015 0.000 0.911 102 Q HN 0.550 nan 8.270 nan 0.000 0.418 103 L N -0.059 121.169 121.223 0.009 0.000 2.017 103 L HA -0.221 4.120 4.340 0.002 0.000 0.208 103 L C 2.395 179.268 176.870 0.004 0.000 1.073 103 L CA 0.583 55.436 54.840 0.022 0.000 0.745 103 L CB -0.424 41.653 42.059 0.030 0.000 0.894 103 L HN 0.258 nan 8.230 nan 0.000 0.432 104 L N -0.383 120.815 121.223 -0.041 0.000 2.046 104 L HA -0.224 4.117 4.340 0.002 0.000 0.208 104 L C 2.543 179.393 176.870 -0.034 0.000 1.077 104 L CA 1.739 56.533 54.840 -0.077 0.000 0.747 104 L CB -0.586 41.366 42.059 -0.179 0.000 0.896 104 L HN 0.245 nan 8.230 nan 0.000 0.432 105 Q N -0.971 118.818 119.800 -0.020 0.000 2.084 105 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 105 Q C 2.219 178.226 176.000 0.011 0.000 0.978 105 Q CA 1.716 57.518 55.803 -0.002 0.000 0.844 105 Q CB -0.313 28.424 28.738 -0.003 0.000 0.898 105 Q HN 0.685 nan 8.270 nan 0.000 0.426 106 A N 0.419 123.251 122.820 0.020 0.000 1.930 106 A HA -0.154 4.167 4.320 0.002 0.000 0.217 106 A C 1.981 179.599 177.584 0.056 0.000 1.175 106 A CA 0.938 52.996 52.037 0.036 0.000 0.627 106 A CB -0.491 18.533 19.000 0.040 0.000 0.815 106 A HN 0.321 nan 8.150 nan 0.000 0.443 107 L N -0.021 121.239 121.223 0.062 0.000 2.056 107 L HA -0.072 4.269 4.340 0.002 0.000 0.207 107 L C 2.245 179.190 176.870 0.125 0.000 1.078 107 L CA 1.505 56.418 54.840 0.121 0.000 0.749 107 L CB -0.357 41.770 42.059 0.113 0.000 0.901 107 L HN 0.437 nan 8.230 nan 0.000 0.433 108 I N -0.803 119.791 120.570 0.041 0.000 2.226 108 I HA -0.308 3.863 4.170 0.002 0.000 0.245 108 I C 2.319 178.446 176.117 0.016 0.000 1.100 108 I CA 1.370 62.672 61.300 0.004 0.000 1.374 108 I CB -0.326 37.664 38.000 -0.016 0.000 1.057 108 I HN 0.341 nan 8.210 nan 0.000 0.413 109 E N 0.335 120.553 120.200 0.030 0.000 2.077 109 E HA -0.196 4.155 4.350 0.002 0.000 0.193 109 E C 2.372 179.008 176.600 0.059 0.000 0.989 109 E CA 0.813 57.232 56.400 0.031 0.000 0.800 109 E CB 0.009 29.726 29.700 0.028 0.000 0.746 109 E HN 0.304 nan 8.360 nan 0.000 0.452 110 R N 0.348 120.909 120.500 0.100 0.000 2.073 110 R HA -0.068 4.274 4.340 0.002 0.000 0.234 110 R C 2.250 178.669 176.300 0.197 0.000 1.134 110 R CA 1.237 57.425 56.100 0.146 0.000 0.952 110 R CB -0.823 29.577 30.300 0.167 0.000 0.850 110 R HN 0.167 nan 8.270 nan 0.000 0.433 111 A N 1.086 124.028 122.820 0.203 0.000 1.902 111 A HA -0.191 4.130 4.320 0.002 0.000 0.217 111 A C 2.310 179.899 177.584 0.008 0.000 1.181 111 A CA 1.618 53.677 52.037 0.036 0.000 0.623 111 A CB -0.472 18.383 19.000 -0.241 0.000 0.818 111 A HN 0.259 nan 8.150 nan 0.000 0.443 112 R N -0.511 119.990 120.500 0.002 0.000 2.075 112 R HA -0.067 4.274 4.340 0.002 0.000 0.232 112 R C 2.287 178.603 176.300 0.027 0.000 1.126 112 R CA 1.368 57.466 56.100 -0.003 0.000 0.963 112 R CB -0.398 29.891 30.300 -0.018 0.000 0.858 112 R HN 0.434 nan 8.270 nan 0.000 0.435 113 A N 0.463 123.309 122.820 0.044 0.000 2.019 113 A HA -0.215 4.106 4.320 0.002 0.000 0.219 113 A C 1.968 179.590 177.584 0.063 0.000 1.164 113 A CA 1.415 53.481 52.037 0.048 0.000 0.644 113 A CB -0.465 18.566 19.000 0.051 0.000 0.805 113 A HN 0.549 nan 8.150 nan 0.000 0.449 114 Q N -1.110 118.745 119.800 0.091 0.000 2.472 114 Q HA 0.190 4.531 4.340 0.002 0.000 0.208 114 Q C 0.993 177.045 176.000 0.088 0.000 0.958 114 Q CA 0.733 56.603 55.803 0.112 0.000 0.932 114 Q CB -0.245 28.610 28.738 0.195 0.000 1.007 114 Q HN 0.888 nan 8.270 nan 0.000 0.508 115 G N 0.623 109.461 108.800 0.064 0.000 2.137 115 G HA2 -0.246 3.715 3.960 0.002 0.000 0.237 115 G HA3 -0.246 3.715 3.960 0.002 0.000 0.237 115 G C -0.197 174.742 174.900 0.065 0.000 1.002 115 G CA 0.193 45.327 45.100 0.056 0.000 0.702 115 G HN 0.292 nan 8.290 nan 0.000 0.515 116 L N -1.185 120.070 121.223 0.053 0.000 2.439 116 L HA 0.554 4.895 4.340 0.002 0.000 0.261 116 L C 1.642 178.556 176.870 0.072 0.000 1.153 116 L CA -0.669 54.200 54.840 0.047 0.000 0.808 116 L CB 0.844 42.879 42.059 -0.041 0.000 1.126 116 L HN 0.237 nan 8.230 nan 0.000 0.460 117 H N 0.138 119.187 119.070 -0.035 0.000 2.460 117 H HA 0.325 4.882 4.556 0.001 0.000 0.297 117 H C -0.520 174.763 175.328 -0.075 0.000 1.023 117 H CA 0.381 56.402 56.048 -0.045 0.000 1.321 117 H CB 0.723 30.471 29.762 -0.022 0.000 1.455 117 H HN 0.195 nan 8.280 nan 0.000 0.539 118 V N 1.458 121.317 119.914 -0.092 0.000 2.841 118 V HA 0.314 4.435 4.120 0.002 0.000 0.310 118 V C -0.739 175.268 176.094 -0.145 0.000 1.090 118 V CA -0.759 61.432 62.300 -0.182 0.000 0.930 118 V CB 2.190 33.920 31.823 -0.155 0.000 1.014 118 V HN 0.179 nan 8.190 nan 0.000 0.425 119 M N 4.394 123.916 119.600 -0.131 0.000 2.294 119 M HA 0.672 5.153 4.480 0.002 0.000 0.335 119 M C -0.810 175.572 176.300 0.137 0.000 1.079 119 M CA -0.866 54.444 55.300 0.017 0.000 0.982 119 M CB 1.974 34.643 32.600 0.116 0.000 1.651 119 M HN 0.611 nan 8.290 nan 0.000 0.437 120 V N 0.619 120.542 119.914 0.015 0.000 2.555 120 V HA 1.003 5.124 4.120 0.002 0.000 0.302 120 V C -0.540 175.456 176.094 -0.165 0.000 1.038 120 V CA -0.732 61.476 62.300 -0.153 0.000 0.887 120 V CB 1.366 32.750 31.823 -0.732 0.000 0.991 120 V HN 0.901 nan 8.190 nan 0.000 0.434 121 A N 3.700 126.402 122.820 -0.197 0.000 2.318 121 A HA 0.958 5.279 4.320 0.002 0.000 0.324 121 A C 0.114 177.518 177.584 -0.300 0.000 1.170 121 A CA -0.246 51.485 52.037 -0.510 0.000 0.810 121 A CB 1.447 19.954 19.000 -0.823 0.000 1.198 121 A HN 2.178 nan 8.150 nan 0.000 0.484 122 A N 3.208 125.814 122.820 -0.357 0.000 2.277 122 A HA 0.682 5.003 4.320 0.002 0.000 0.318 122 A C -0.552 176.728 177.584 -0.507 0.000 1.339 122 A CA -0.257 51.494 52.037 -0.476 0.000 0.875 122 A CB -0.151 18.596 19.000 -0.423 0.000 1.158 122 A HN 0.716 nan 8.150 nan 0.000 0.514 123 I N 1.618 121.909 120.570 -0.466 0.000 2.433 123 I HA 0.266 4.437 4.170 0.002 0.000 0.292 123 I C 0.424 176.416 176.117 -0.208 0.000 1.001 123 I CA -0.683 60.417 61.300 -0.332 0.000 1.119 123 I CB 1.921 39.741 38.000 -0.300 0.000 1.289 123 I HN 0.639 nan 8.210 nan 0.000 0.438 124 E N 4.226 124.398 120.200 -0.047 0.000 2.406 124 E HA 0.013 4.364 4.350 0.002 0.000 0.258 124 E C 0.679 177.330 176.600 0.085 0.000 1.043 124 E CA 0.173 56.695 56.400 0.204 0.000 0.929 124 E CB 0.876 30.805 29.700 0.381 0.000 0.969 124 E HN 0.699 nan 8.360 nan 0.000 0.462 125 S N 3.389 119.136 115.700 0.078 0.000 2.413 125 S HA -0.214 4.257 4.470 0.002 0.000 0.237 125 S C 1.594 176.215 174.600 0.036 0.000 1.044 125 S CA 1.383 59.604 58.200 0.035 0.000 1.024 125 S CB -0.099 63.128 63.200 0.044 0.000 0.829 125 S HN 0.742 nan 8.310 nan 0.000 0.475 126 G N 1.286 110.119 108.800 0.056 0.000 2.598 126 G HA2 -0.111 3.851 3.960 0.002 0.000 0.215 126 G HA3 -0.111 3.851 3.960 0.002 0.000 0.215 126 G C 0.641 175.560 174.900 0.032 0.000 1.131 126 G CA -0.101 45.023 45.100 0.041 0.000 0.785 126 G HN 0.399 nan 8.290 nan 0.000 0.539 127 N N 1.405 120.125 118.700 0.033 0.000 2.819 127 N HA 0.303 5.044 4.740 0.002 0.000 0.284 127 N C 1.587 177.102 175.510 0.009 0.000 1.196 127 N CA 0.313 53.376 53.050 0.021 0.000 1.114 127 N CB 0.669 39.166 38.487 0.017 0.000 1.437 127 N HN 0.108 nan 8.380 nan 0.000 0.518 128 A N 2.851 125.678 122.820 0.012 0.000 1.940 128 A HA -0.129 4.192 4.320 0.002 0.000 0.219 128 A C 2.177 179.770 177.584 0.014 0.000 1.176 128 A CA 1.774 53.818 52.037 0.012 0.000 0.631 128 A CB -0.584 18.423 19.000 0.012 0.000 0.814 128 A HN 0.604 nan 8.150 nan 0.000 0.446 129 A N -0.937 121.891 122.820 0.013 0.000 1.902 129 A HA -0.114 4.207 4.320 0.002 0.000 0.217 129 A C 2.491 180.087 177.584 0.020 0.000 1.181 129 A CA 2.208 54.252 52.037 0.012 0.000 0.623 129 A CB -0.901 18.104 19.000 0.008 0.000 0.818 129 A HN 0.554 nan 8.150 nan 0.000 0.443 130 S N -0.704 115.009 115.700 0.023 0.000 2.387 130 S HA -0.053 4.418 4.470 0.002 0.000 0.226 130 S C 1.896 176.568 174.600 0.120 0.000 1.026 130 S CA 1.153 59.389 58.200 0.059 0.000 0.972 130 S CB -0.483 62.722 63.200 0.009 0.000 0.814 130 S HN 0.482 nan 8.310 nan 0.000 0.477 131 I N 1.208 121.800 120.570 0.036 0.000 2.179 131 I HA -0.082 4.089 4.170 0.002 0.000 0.242 131 I C 2.715 178.877 176.117 0.074 0.000 1.088 131 I CA 1.167 62.483 61.300 0.026 0.000 1.357 131 I CB -0.880 37.117 38.000 -0.004 0.000 1.051 131 I HN 0.435 nan 8.210 nan 0.000 0.409 132 G N 1.183 110.014 108.800 0.051 0.000 2.440 132 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 132 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 132 G C 1.721 176.648 174.900 0.046 0.000 1.154 132 G CA 0.919 46.046 45.100 0.045 0.000 0.767 132 G HN 0.344 nan 8.290 nan 0.000 0.552 133 L N -0.527 120.714 121.223 0.029 0.000 2.042 133 L HA -0.088 4.253 4.340 0.002 0.000 0.210 133 L C 2.623 179.454 176.870 -0.066 0.000 1.076 133 L CA 2.017 56.835 54.840 -0.037 0.000 0.749 133 L CB -0.481 41.521 42.059 -0.095 0.000 0.893 133 L HN 0.276 nan 8.230 nan 0.000 0.432 134 H N -0.511 118.527 119.070 -0.053 0.000 2.357 134 H HA -0.026 4.531 4.556 0.002 0.000 0.301 134 H C 2.295 177.713 175.328 0.150 0.000 1.082 134 H CA 1.290 57.303 56.048 -0.058 0.000 1.342 134 H CB 0.105 29.707 29.762 -0.266 0.000 1.389 134 H HN 0.293 nan 8.280 nan 0.000 0.511 135 R N 1.136 121.759 120.500 0.206 0.000 2.091 135 R HA -0.087 4.254 4.340 0.002 0.000 0.238 135 R C 2.331 178.703 176.300 0.119 0.000 1.136 135 R CA 0.818 57.013 56.100 0.158 0.000 0.959 135 R CB -0.473 29.885 30.300 0.096 0.000 0.856 135 R HN 0.402 nan 8.270 nan 0.000 0.437 136 R N 0.335 120.885 120.500 0.083 0.000 2.152 136 R HA -0.004 4.337 4.340 0.002 0.000 0.232 136 R C 1.729 178.063 176.300 0.057 0.000 1.117 136 R CA 0.760 56.890 56.100 0.051 0.000 0.981 136 R CB -0.157 30.159 30.300 0.025 0.000 0.870 136 R HN 0.183 nan 8.270 nan 0.000 0.451 137 L N -0.148 121.136 121.223 0.102 0.000 2.653 137 L HA 0.211 4.552 4.340 0.002 0.000 0.232 137 L C 0.914 177.848 176.870 0.107 0.000 1.169 137 L CA 0.176 55.083 54.840 0.112 0.000 0.951 137 L CB 0.452 42.595 42.059 0.140 0.000 1.181 137 L HN 0.443 nan 8.230 nan 0.000 0.460 138 G N -0.535 108.315 108.800 0.083 0.000 2.195 138 G HA2 -0.292 3.669 3.960 0.002 0.000 0.246 138 G HA3 -0.292 3.669 3.960 0.002 0.000 0.246 138 G C 0.166 175.025 174.900 -0.069 0.000 0.984 138 G CA -0.510 44.573 45.100 -0.027 0.000 0.633 138 G HN 0.192 nan 8.290 nan 0.000 0.525 139 F N 1.830 121.794 119.950 0.024 0.000 2.471 139 F HA 0.538 5.066 4.527 0.001 0.000 0.353 139 F C 1.058 176.872 175.800 0.024 0.000 1.113 139 F CA 0.172 58.197 58.000 0.041 0.000 1.262 139 F CB 0.706 39.785 39.000 0.132 0.000 1.146 139 F HN 0.074 nan 8.300 nan 0.000 0.578 140 E N 2.762 123.055 120.200 0.156 0.000 2.227 140 E HA 0.416 4.767 4.350 0.002 0.000 0.268 140 E C -0.749 175.908 176.600 0.094 0.000 0.907 140 E CA -0.963 55.492 56.400 0.092 0.000 0.786 140 E CB 2.384 32.100 29.700 0.027 0.000 1.191 140 E HN 0.412 nan 8.360 nan 0.000 0.411 141 I N 2.124 122.736 120.570 0.071 0.000 2.598 141 I HA -0.078 4.093 4.170 0.002 0.000 0.284 141 I C 0.985 177.138 176.117 0.060 0.000 1.140 141 I CA 0.675 62.013 61.300 0.063 0.000 1.420 141 I CB 0.422 38.450 38.000 0.048 0.000 1.387 141 I HN 0.534 nan 8.210 nan 0.000 0.553 142 S N 3.042 118.789 115.700 0.079 0.000 2.847 142 S HA 0.419 4.890 4.470 0.002 0.000 0.254 142 S C 0.170 174.839 174.600 0.115 0.000 1.039 142 S CA -0.208 58.031 58.200 0.065 0.000 1.113 142 S CB 0.834 64.042 63.200 0.014 0.000 1.092 142 S HN 0.829 nan 8.310 nan 0.000 0.620 143 G N 0.649 109.557 108.800 0.179 0.000 2.752 143 G HA2 0.525 4.486 3.960 0.002 0.000 0.298 143 G HA3 0.525 4.486 3.960 0.002 0.000 0.298 143 G C -2.160 172.840 174.900 0.167 0.000 1.434 143 G CA -0.502 44.750 45.100 0.255 0.000 1.004 143 G HN 0.131 nan 8.290 nan 0.000 0.560 144 Q N 1.504 121.378 119.800 0.123 0.000 2.444 144 Q HA 0.597 4.938 4.340 0.002 0.000 0.251 144 Q C -0.954 175.085 176.000 0.065 0.000 0.939 144 Q CA -0.257 55.585 55.803 0.064 0.000 0.740 144 Q CB 1.196 29.963 28.738 0.048 0.000 1.308 144 Q HN 0.555 nan 8.270 nan 0.000 0.461 145 M N 6.006 125.636 119.600 0.051 0.000 2.043 145 M HA 0.451 4.933 4.480 0.002 0.000 0.322 145 M C -2.295 174.031 176.300 0.043 0.000 0.962 145 M CA -1.850 53.483 55.300 0.055 0.000 0.927 145 M CB 1.881 34.529 32.600 0.080 0.000 1.466 145 M HN 0.322 nan 8.290 nan 0.000 0.412 146 P HA 0.060 nan 4.420 nan 0.000 0.276 146 P C -0.718 176.546 177.300 -0.059 0.000 1.235 146 P CA 0.373 63.470 63.100 -0.006 0.000 0.772 146 P CB 0.693 32.380 31.700 -0.023 0.000 0.871 147 Q N 0.365 120.133 119.800 -0.054 0.000 2.457 147 Q HA -0.176 4.165 4.340 0.002 0.000 0.283 147 Q C 0.901 176.803 176.000 -0.164 0.000 1.234 147 Q CA 0.695 56.395 55.803 -0.171 0.000 0.877 147 Q CB -2.316 26.090 28.738 -0.554 0.000 1.250 147 Q HN 0.534 nan 8.270 nan 0.000 0.481 148 V N -4.307 115.627 119.914 0.033 0.000 3.461 148 V HA 0.343 4.464 4.120 0.002 0.000 0.267 148 V C 0.920 177.157 176.094 0.237 0.000 1.186 148 V CA 1.153 63.509 62.300 0.094 0.000 1.154 148 V CB 0.624 32.524 31.823 0.129 0.000 0.802 148 V HN 0.383 nan 8.190 nan 0.000 0.474 149 G N 0.205 109.173 108.800 0.280 0.000 2.798 149 G HA2 0.714 4.675 3.960 0.002 0.000 0.286 149 G HA3 0.714 4.675 3.960 0.002 0.000 0.286 149 G C -1.484 173.416 174.900 0.000 0.000 1.389 149 G CA -0.470 44.749 45.100 0.200 0.000 0.894 149 G HN 0.625 nan 8.290 nan 0.000 0.488 150 Q N -1.071 118.603 119.800 -0.211 0.000 2.472 150 Q HA 0.737 5.078 4.340 0.002 0.000 0.281 150 Q C -1.607 174.141 176.000 -0.420 0.000 0.997 150 Q CA -1.128 54.526 55.803 -0.248 0.000 0.828 150 Q CB 2.676 31.331 28.738 -0.137 0.000 1.443 150 Q HN 0.573 nan 8.270 nan 0.000 0.390 151 K N 1.063 121.210 120.400 -0.422 0.000 2.622 151 K HA 0.378 4.700 4.320 0.002 0.000 0.273 151 K C -1.358 175.047 176.600 -0.325 0.000 0.957 151 K CA -0.570 55.406 56.287 -0.517 0.000 0.861 151 K CB 1.099 33.151 32.500 -0.747 0.000 1.405 151 K HN 0.599 nan 8.250 nan 0.000 0.406 152 F N 1.301 121.148 119.950 -0.171 0.000 3.069 152 F HA -0.215 4.313 4.527 0.002 0.000 0.285 152 F C 0.988 176.690 175.800 -0.163 0.000 0.827 152 F CA 1.699 59.613 58.000 -0.143 0.000 1.108 152 F CB -1.930 36.993 39.000 -0.127 0.000 1.252 152 F HN 0.970 nan 8.300 nan 0.000 0.483 153 G N 0.140 108.885 108.800 -0.091 0.000 2.143 153 G HA2 -0.300 3.661 3.960 0.002 0.000 0.248 153 G HA3 -0.300 3.661 3.960 0.002 0.000 0.248 153 G C 0.227 174.980 174.900 -0.245 0.000 0.991 153 G CA 0.310 45.310 45.100 -0.168 0.000 0.689 153 G HN 0.973 nan 8.290 nan 0.000 0.522 154 R N -1.668 118.686 120.500 -0.243 0.000 2.771 154 R HA 0.638 4.979 4.340 0.002 0.000 0.274 154 R C -0.314 175.830 176.300 -0.261 0.000 0.987 154 R CA -1.473 54.466 56.100 -0.269 0.000 0.908 154 R CB 1.089 31.324 30.300 -0.107 0.000 1.213 154 R HN 0.134 nan 8.270 nan 0.000 0.468 155 W N 1.955 123.198 121.300 -0.095 0.000 2.170 155 W HA 0.373 5.034 4.660 0.002 0.000 0.336 155 W C -0.126 176.296 176.519 -0.162 0.000 1.283 155 W CA -0.622 56.650 57.345 -0.122 0.000 1.224 155 W CB 0.677 30.098 29.460 -0.066 0.000 1.132 155 W HN 0.180 nan 8.180 nan 0.000 0.571 156 L N 2.513 123.766 121.223 0.049 0.000 2.370 156 L HA 0.383 4.724 4.340 0.002 0.000 0.266 156 L C -0.670 176.246 176.870 0.076 0.000 1.002 156 L CA -1.164 53.609 54.840 -0.112 0.000 0.818 156 L CB 1.690 43.344 42.059 -0.673 0.000 1.325 156 L HN 0.259 nan 8.230 nan 0.000 0.418 157 D N 1.784 122.281 120.400 0.161 0.000 2.229 157 D HA 0.590 5.231 4.640 0.002 0.000 0.249 157 D C -0.896 175.580 176.300 0.293 0.000 1.027 157 D CA -0.242 53.871 54.000 0.188 0.000 0.923 157 D CB 2.408 43.267 40.800 0.098 0.000 1.174 157 D HN 0.051 nan 8.370 nan 0.000 0.443 158 L N 0.781 122.093 121.223 0.149 0.000 2.346 158 L HA 0.480 4.821 4.340 0.002 0.000 0.276 158 L C -0.656 176.095 176.870 -0.198 0.000 1.006 158 L CA -0.140 54.647 54.840 -0.089 0.000 0.817 158 L CB 2.023 43.889 42.059 -0.320 0.000 1.272 158 L HN 0.241 nan 8.230 nan 0.000 0.421 159 T N 5.015 119.412 114.554 -0.262 0.000 2.779 159 T HA 0.515 4.866 4.350 0.002 0.000 0.280 159 T C -0.660 173.867 174.700 -0.289 0.000 0.987 159 T CA 0.005 61.992 62.100 -0.188 0.000 0.966 159 T CB 0.380 69.186 68.868 -0.103 0.000 0.933 159 T HN 0.256 nan 8.240 nan 0.000 0.442 160 F N 2.996 122.899 119.950 -0.078 0.000 2.421 160 F HA 0.652 5.180 4.527 0.002 0.000 0.337 160 F C 0.486 176.225 175.800 -0.102 0.000 1.105 160 F CA -0.917 57.017 58.000 -0.110 0.000 1.049 160 F CB 1.349 40.312 39.000 -0.061 0.000 1.139 160 F HN 0.198 nan 8.300 nan 0.000 0.479 161 M N 3.365 123.025 119.600 0.100 0.000 2.550 161 M HA 0.418 4.899 4.480 0.002 0.000 0.292 161 M C -1.265 175.150 176.300 0.192 0.000 1.221 161 M CA -0.735 54.626 55.300 0.102 0.000 0.873 161 M CB 2.990 35.601 32.600 0.019 0.000 1.727 161 M HN 0.624 nan 8.290 nan 0.000 0.459 162 Q N 1.653 121.599 119.800 0.243 0.000 2.462 162 Q HA 0.855 5.196 4.340 0.002 0.000 0.285 162 Q C -2.073 173.866 176.000 -0.101 0.000 1.035 162 Q CA -1.180 54.718 55.803 0.158 0.000 0.799 162 Q CB 2.937 31.628 28.738 -0.078 0.000 1.452 162 Q HN 0.623 nan 8.270 nan 0.000 0.404 163 L N 2.023 123.007 121.223 -0.399 0.000 2.406 163 L HA 0.497 4.838 4.340 0.002 0.000 0.272 163 L C -1.595 175.018 176.870 -0.427 0.000 0.980 163 L CA -0.374 54.065 54.840 -0.669 0.000 0.831 163 L CB 2.062 43.282 42.059 -1.398 0.000 1.253 163 L HN 0.834 nan 8.230 nan 0.000 0.406 164 N N 5.062 123.545 118.700 -0.361 0.000 2.401 164 N HA 0.178 4.919 4.740 0.002 0.000 0.255 164 N C 0.677 175.981 175.510 -0.343 0.000 1.110 164 N CA -0.009 52.805 53.050 -0.393 0.000 0.949 164 N CB 0.938 39.219 38.487 -0.344 0.000 1.110 164 N HN 0.847 nan 8.380 nan 0.000 0.490 165 L N 1.553 122.578 121.223 -0.330 0.000 2.291 165 L HA 0.063 4.404 4.340 0.002 0.000 0.214 165 L C 0.413 177.202 176.870 -0.135 0.000 1.120 165 L CA 0.776 55.491 54.840 -0.209 0.000 0.799 165 L CB -0.024 41.942 42.059 -0.156 0.000 0.925 165 L HN 0.448 nan 8.230 nan 0.000 0.446 166 D N -0.994 119.323 120.400 -0.139 0.000 2.714 166 D HA 0.119 4.760 4.640 0.002 0.000 0.264 166 D C -1.832 174.480 176.300 0.020 0.000 1.231 166 D CA -1.365 52.625 54.000 -0.016 0.000 0.802 166 D CB 0.944 41.795 40.800 0.084 0.000 1.319 166 D HN -0.137 nan 8.370 nan 0.000 0.528 167 P HA -0.116 nan 4.420 nan 0.000 0.222 167 P C 1.099 178.418 177.300 0.032 0.000 1.147 167 P CA 0.982 64.074 63.100 -0.014 0.000 0.790 167 P CB -0.005 31.660 31.700 -0.058 0.000 0.780 168 T N -3.942 110.627 114.554 0.025 0.000 3.148 168 T HA 0.039 4.390 4.350 0.002 0.000 0.253 168 T C 1.105 175.823 174.700 0.029 0.000 1.134 168 T CA -0.179 61.933 62.100 0.020 0.000 1.051 168 T CB -0.431 68.441 68.868 0.006 0.000 0.959 168 T HN 0.009 nan 8.240 nan 0.000 0.525 169 R N 2.290 122.826 120.500 0.060 0.000 2.248 169 R HA 0.261 4.602 4.340 0.002 0.000 0.337 169 R C 1.446 177.753 176.300 0.011 0.000 1.106 169 R CA 0.149 56.268 56.100 0.032 0.000 0.959 169 R CB 0.340 30.662 30.300 0.037 0.000 1.075 169 R HN 0.433 nan 8.270 nan 0.000 0.480 170 S N 2.411 118.106 115.700 -0.008 0.000 2.447 170 S HA 0.000 4.471 4.470 0.002 0.000 0.233 170 S C 0.673 175.244 174.600 -0.049 0.000 1.006 170 S CA 0.483 58.673 58.200 -0.017 0.000 0.957 170 S CB 0.263 63.455 63.200 -0.013 0.000 0.773 170 S HN 0.567 nan 8.310 nan 0.000 0.507 171 A N 1.601 124.377 122.820 -0.073 0.000 2.539 171 A HA 0.758 5.079 4.320 0.002 0.000 0.296 171 A C -2.660 174.848 177.584 -0.128 0.000 1.073 171 A CA -1.826 50.155 52.037 -0.094 0.000 0.700 171 A CB 0.593 19.556 19.000 -0.061 0.000 1.296 171 A HN 0.258 nan 8.150 nan 0.000 0.405 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.015 63.100 -0.141 0.000 0.800 172 P CB 0.000 31.627 31.700 -0.122 0.000 0.726