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 2v69_1_L DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.359 176.300 0.098 0.000 1.140 2 M CA 0.000 55.340 55.300 0.066 0.000 0.988 2 M CB 0.000 32.643 32.600 0.072 0.000 1.302 3 V N 2.069 122.033 119.914 0.084 0.000 2.394 3 V HA 0.317 4.438 4.120 0.000 0.000 0.282 3 V C -0.630 175.552 176.094 0.147 0.000 1.031 3 V CA -0.306 62.061 62.300 0.111 0.000 0.881 3 V CB 1.544 33.405 31.823 0.064 0.000 0.982 3 V HN 0.826 nan 8.190 nan 0.000 0.451 4 W N 4.557 125.865 121.300 0.013 0.000 2.356 4 W HA 0.166 4.826 4.660 0.000 0.000 0.311 4 W C 0.422 176.946 176.519 0.008 0.000 1.328 4 W CA 0.013 57.368 57.345 0.017 0.000 1.251 4 W CB 1.219 30.699 29.460 0.034 0.000 1.280 4 W HN 0.574 nan 8.180 nan 0.000 0.524 5 T N 8.128 122.519 114.554 -0.272 0.000 2.884 5 T HA 0.133 4.483 4.350 0.000 0.000 0.298 5 T C -1.009 173.655 174.700 -0.061 0.000 0.998 5 T CA -1.295 60.716 62.100 -0.149 0.000 1.124 5 T CB 1.285 70.031 68.868 -0.203 0.000 0.931 5 T HN 0.378 nan 8.240 nan 0.000 0.531 6 P HA 0.158 nan 4.420 nan 0.000 0.245 6 P C -0.443 176.854 177.300 -0.004 0.000 1.206 6 P CA 0.178 63.299 63.100 0.036 0.000 0.781 6 P CB 0.228 31.952 31.700 0.040 0.000 0.994 7 V N 0.680 120.572 119.914 -0.037 0.000 2.588 7 V HA 0.330 4.450 4.120 0.000 0.000 0.304 7 V C -0.658 175.394 176.094 -0.070 0.000 1.042 7 V CA -0.875 61.400 62.300 -0.041 0.000 0.877 7 V CB 1.747 33.548 31.823 -0.036 0.000 0.996 7 V HN -0.128 nan 8.190 nan 0.000 0.425 8 N N 2.706 121.372 118.700 -0.057 0.000 2.485 8 N HA 0.289 5.029 4.740 0.000 0.000 0.243 8 N C -0.173 175.323 175.510 -0.023 0.000 0.987 8 N CA -0.114 52.922 53.050 -0.022 0.000 0.940 8 N CB 0.493 38.987 38.487 0.012 0.000 1.122 8 N HN 0.789 nan 8.380 nan 0.000 0.509 9 N N 1.651 120.336 118.700 -0.024 0.000 2.761 9 N HA 0.077 4.817 4.740 0.000 0.000 0.317 9 N C -0.819 174.713 175.510 0.037 0.000 1.546 9 N CA -0.297 52.738 53.050 -0.025 0.000 1.015 9 N CB 0.239 38.673 38.487 -0.088 0.000 1.343 9 N HN 0.288 nan 8.380 nan 0.000 0.504 10 K N 1.283 121.721 120.400 0.064 0.000 2.339 10 K HA 0.174 4.494 4.320 0.000 0.000 0.286 10 K C 0.248 176.950 176.600 0.170 0.000 1.050 10 K CA 0.086 56.386 56.287 0.022 0.000 0.956 10 K CB 0.939 33.354 32.500 -0.142 0.000 0.990 10 K HN 0.195 nan 8.250 nan 0.000 0.475 11 M N 1.772 121.431 119.600 0.098 0.000 2.705 11 M HA 0.355 4.835 4.480 0.000 0.000 0.272 11 M C 0.008 176.404 176.300 0.160 0.000 1.172 11 M CA -0.266 55.142 55.300 0.181 0.000 0.901 11 M CB 0.277 32.978 32.600 0.169 0.000 1.516 11 M HN 0.552 nan 8.290 nan 0.000 0.530 12 F N 0.138 120.211 119.950 0.205 0.000 2.608 12 F HA 0.174 4.701 4.527 0.000 0.000 0.383 12 F C 0.147 176.008 175.800 0.102 0.000 1.371 12 F CA -0.072 58.029 58.000 0.168 0.000 1.123 12 F CB 0.542 39.646 39.000 0.173 0.000 1.207 12 F HN 0.503 nan 8.300 nan 0.000 0.512 13 E N -0.935 119.378 120.200 0.188 0.000 3.395 13 E HA -0.231 4.119 4.350 0.000 0.000 0.254 13 E C 0.017 176.683 176.600 0.109 0.000 1.446 13 E CA 1.192 57.649 56.400 0.095 0.000 2.083 13 E CB -1.113 28.589 29.700 0.003 0.000 2.051 13 E HN 0.165 nan 8.360 nan 0.000 0.502 14 T N 1.084 115.621 114.554 -0.028 0.000 2.866 14 T HA 0.191 4.542 4.350 0.000 0.000 0.293 14 T C 0.979 175.619 174.700 -0.100 0.000 1.005 14 T CA 1.261 63.222 62.100 -0.231 0.000 1.162 14 T CB -0.570 68.025 68.868 -0.455 0.000 0.968 14 T HN 0.447 nan 8.240 nan 0.000 0.530 15 F N 0.124 120.159 119.950 0.142 0.000 2.748 15 F HA -0.305 4.222 4.527 0.000 0.000 0.370 15 F C 1.959 177.861 175.800 0.169 0.000 0.620 15 F CA 0.510 58.579 58.000 0.115 0.000 1.233 15 F CB -2.172 36.834 39.000 0.009 0.000 1.708 15 F HN 0.679 nan 8.300 nan 0.000 0.298 16 S N -1.168 114.760 115.700 0.380 0.000 2.607 16 S HA -0.018 4.452 4.470 0.000 0.000 0.224 16 S C 0.943 175.696 174.600 0.254 0.000 0.969 16 S CA 0.705 59.098 58.200 0.322 0.000 0.927 16 S CB -0.321 63.087 63.200 0.347 0.000 0.772 16 S HN 0.520 nan 8.310 nan 0.000 0.533 17 Y N 1.257 121.687 120.300 0.217 0.000 2.478 17 Y HA 0.479 5.029 4.550 0.000 0.000 0.261 17 Y C 1.014 177.026 175.900 0.187 0.000 1.127 17 Y CA -0.491 57.737 58.100 0.212 0.000 1.288 17 Y CB 0.093 38.655 38.460 0.170 0.000 1.084 17 Y HN 0.222 nan 8.280 nan 0.000 0.530 18 L N 0.819 122.216 121.223 0.290 0.000 2.454 18 L HA 0.300 4.640 4.340 0.000 0.000 0.256 18 L C -1.996 174.947 176.870 0.122 0.000 1.136 18 L CA -2.166 52.781 54.840 0.177 0.000 0.804 18 L CB 0.085 42.221 42.059 0.128 0.000 1.181 18 L HN -0.127 nan 8.230 nan 0.000 0.469 19 P HA 0.185 nan 4.420 nan 0.000 0.271 19 P C -2.481 174.839 177.300 0.033 0.000 1.218 19 P CA -1.007 62.123 63.100 0.050 0.000 0.780 19 P CB -0.323 31.392 31.700 0.024 0.000 0.901 20 P HA 0.032 nan 4.420 nan 0.000 0.266 20 P C -0.336 176.958 177.300 -0.009 0.000 1.193 20 P CA 0.298 63.419 63.100 0.035 0.000 0.770 20 P CB 0.267 31.993 31.700 0.044 0.000 0.836 21 L N 2.059 123.264 121.223 -0.029 0.000 2.410 21 L HA 0.153 4.493 4.340 0.000 0.000 0.273 21 L C 1.370 178.209 176.870 -0.052 0.000 1.152 21 L CA -0.335 54.454 54.840 -0.085 0.000 0.855 21 L CB -0.023 41.944 42.059 -0.153 0.000 1.129 21 L HN 0.478 nan 8.230 nan 0.000 0.463 22 T N -2.035 112.482 114.554 -0.063 0.000 2.860 22 T HA 0.037 4.387 4.350 0.000 0.000 0.299 22 T C 0.811 175.490 174.700 -0.035 0.000 1.045 22 T CA -0.787 61.288 62.100 -0.042 0.000 1.071 22 T CB 0.994 69.836 68.868 -0.044 0.000 0.985 22 T HN 0.502 nan 8.240 nan 0.000 0.537 23 D N 0.007 120.396 120.400 -0.019 0.000 2.265 23 D HA -0.113 4.527 4.640 0.000 0.000 0.208 23 D C 1.729 178.024 176.300 -0.008 0.000 0.977 23 D CA 1.251 55.247 54.000 -0.007 0.000 0.871 23 D CB -0.026 40.770 40.800 -0.006 0.000 0.925 23 D HN 0.913 nan 8.370 nan 0.000 0.485 24 E N 0.206 120.392 120.200 -0.023 0.000 2.216 24 E HA -0.086 4.264 4.350 0.000 0.000 0.192 24 E C 1.694 178.267 176.600 -0.046 0.000 0.973 24 E CA 0.154 56.539 56.400 -0.025 0.000 0.851 24 E CB 0.111 29.795 29.700 -0.026 0.000 0.804 24 E HN 0.204 nan 8.360 nan 0.000 0.477 25 Q N 0.651 120.404 119.800 -0.078 0.000 2.084 25 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 25 Q C 2.350 178.256 176.000 -0.157 0.000 0.978 25 Q CA 1.601 57.320 55.803 -0.140 0.000 0.844 25 Q CB -0.052 28.575 28.738 -0.185 0.000 0.898 25 Q HN 0.386 nan 8.270 nan 0.000 0.426 26 I N 0.514 121.023 120.570 -0.103 0.000 2.151 26 I HA -0.335 3.836 4.170 0.000 0.000 0.243 26 I C 2.332 178.489 176.117 0.067 0.000 1.080 26 I CA 1.226 62.523 61.300 -0.005 0.000 1.339 26 I CB -0.398 37.657 38.000 0.092 0.000 1.039 26 I HN 0.192 nan 8.210 nan 0.000 0.409 27 A N 0.374 123.217 122.820 0.037 0.000 2.015 27 A HA -0.035 4.285 4.320 0.000 0.000 0.219 27 A C 2.494 180.108 177.584 0.050 0.000 1.163 27 A CA 1.510 53.578 52.037 0.052 0.000 0.646 27 A CB -0.602 18.415 19.000 0.029 0.000 0.806 27 A HN 0.447 nan 8.150 nan 0.000 0.448 28 A N -0.828 121.998 122.820 0.011 0.000 1.898 28 A HA -0.138 4.182 4.320 0.000 0.000 0.216 28 A C 2.115 179.733 177.584 0.057 0.000 1.181 28 A CA 1.488 53.529 52.037 0.007 0.000 0.620 28 A CB -0.432 18.536 19.000 -0.054 0.000 0.819 28 A HN 0.472 nan 8.150 nan 0.000 0.442 29 Q N 0.002 119.828 119.800 0.044 0.000 2.045 29 Q HA -0.153 4.187 4.340 0.000 0.000 0.206 29 Q C 2.315 178.494 176.000 0.298 0.000 0.991 29 Q CA 1.837 57.748 55.803 0.180 0.000 0.851 29 Q CB -1.132 27.700 28.738 0.158 0.000 0.911 29 Q HN 0.474 nan 8.270 nan 0.000 0.418 30 V N 2.147 122.206 119.914 0.241 0.000 2.469 30 V HA -0.249 3.871 4.120 0.000 0.000 0.251 30 V C 1.827 178.013 176.094 0.154 0.000 1.064 30 V CA 1.991 64.410 62.300 0.198 0.000 1.066 30 V CB -0.644 31.268 31.823 0.148 0.000 0.667 30 V HN 0.242 nan 8.190 nan 0.000 0.461 31 D N -0.910 119.572 120.400 0.137 0.000 2.084 31 D HA -0.197 4.443 4.640 0.000 0.000 0.194 31 D C 1.986 178.359 176.300 0.121 0.000 0.990 31 D CA 1.528 55.590 54.000 0.103 0.000 0.826 31 D CB -0.359 40.492 40.800 0.085 0.000 0.971 31 D HN 0.521 nan 8.370 nan 0.000 0.453 32 Y N 1.606 121.933 120.300 0.047 0.000 2.151 32 Y HA -0.222 4.329 4.550 0.000 0.000 0.284 32 Y C 2.275 178.198 175.900 0.038 0.000 1.166 32 Y CA 1.137 59.265 58.100 0.047 0.000 1.163 32 Y CB -0.481 38.055 38.460 0.126 0.000 0.974 32 Y HN -0.054 nan 8.280 nan 0.000 0.511 33 I N -1.321 119.360 120.570 0.186 0.000 2.099 33 I HA -0.360 3.810 4.170 0.000 0.000 0.239 33 I C 2.200 178.290 176.117 -0.045 0.000 1.066 33 I CA 1.710 63.122 61.300 0.188 0.000 1.324 33 I CB -0.712 37.446 38.000 0.263 0.000 1.037 33 I HN 0.032 nan 8.210 nan 0.000 0.401 34 V N 1.019 120.921 119.914 -0.019 0.000 2.427 34 V HA -0.249 3.871 4.120 0.000 0.000 0.248 34 V C 2.676 178.676 176.094 -0.156 0.000 1.051 34 V CA 1.721 63.987 62.300 -0.057 0.000 1.048 34 V CB -1.088 30.732 31.823 -0.005 0.000 0.666 34 V HN 0.505 nan 8.190 nan 0.000 0.456 35 A N 0.173 122.878 122.820 -0.192 0.000 1.978 35 A HA -0.219 4.101 4.320 0.000 0.000 0.220 35 A C 1.964 179.304 177.584 -0.405 0.000 1.170 35 A CA 1.996 53.890 52.037 -0.238 0.000 0.636 35 A CB -0.470 18.419 19.000 -0.186 0.000 0.810 35 A HN 0.622 nan 8.150 nan 0.000 0.448 36 N N -1.615 116.664 118.700 -0.702 0.000 2.236 36 N HA 0.166 4.906 4.740 0.000 0.000 0.196 36 N C 0.976 175.931 175.510 -0.926 0.000 1.114 36 N CA 0.835 53.239 53.050 -1.076 0.000 0.859 36 N CB 0.702 37.851 38.487 -2.230 0.000 0.982 36 N HN 0.594 nan 8.380 nan 0.000 0.493 37 G N 0.667 109.161 108.800 -0.509 0.000 2.136 37 G HA2 -0.199 3.762 3.960 0.000 0.000 0.242 37 G HA3 -0.199 3.762 3.960 0.000 0.000 0.242 37 G C -0.326 174.566 174.900 -0.014 0.000 0.989 37 G CA -0.282 44.692 45.100 -0.210 0.000 0.682 37 G HN 0.188 nan 8.290 nan 0.000 0.522 38 W N -0.209 121.091 121.300 -0.000 0.000 2.251 38 W HA 0.677 5.338 4.660 0.000 0.000 0.329 38 W C 0.473 177.017 176.519 0.042 0.000 1.234 38 W CA -1.737 55.624 57.345 0.026 0.000 1.228 38 W CB 0.101 29.557 29.460 -0.006 0.000 1.135 38 W HN 0.019 nan 8.180 nan 0.000 0.576 39 I N 5.281 126.045 120.570 0.324 0.000 2.363 39 I HA 0.100 4.270 4.170 0.000 0.000 0.292 39 I C -1.815 174.350 176.117 0.079 0.000 1.075 39 I CA -1.647 59.769 61.300 0.194 0.000 1.333 39 I CB 0.008 38.156 38.000 0.247 0.000 1.415 39 I HN -0.094 nan 8.210 nan 0.000 0.502 40 P HA 0.332 nan 4.420 nan 0.000 0.281 40 P C -0.812 176.452 177.300 -0.061 0.000 1.249 40 P CA -0.557 62.522 63.100 -0.035 0.000 0.810 40 P CB 1.278 32.987 31.700 0.014 0.000 1.008 41 C N 2.225 121.465 119.300 -0.101 0.000 3.285 41 C HA 0.633 5.093 4.460 0.000 0.000 0.325 41 C C -1.669 173.322 174.990 0.001 0.000 1.304 41 C CA -0.464 58.548 59.018 -0.010 0.000 1.319 41 C CB 0.501 28.281 27.740 0.066 0.000 1.640 41 C HN 0.453 nan 8.230 nan 0.000 0.477 42 L N 3.061 124.370 121.223 0.144 0.000 2.362 42 L HA 0.687 5.028 4.340 0.000 0.000 0.271 42 L C -0.337 176.711 176.870 0.297 0.000 1.002 42 L CA -0.148 54.796 54.840 0.173 0.000 0.818 42 L CB 1.799 43.965 42.059 0.178 0.000 1.298 42 L HN 0.655 nan 8.230 nan 0.000 0.420 43 E N 2.375 122.743 120.200 0.279 0.000 2.288 43 E HA 0.652 5.003 4.350 0.000 0.000 0.268 43 E C -1.575 175.352 176.600 0.545 0.000 0.885 43 E CA -0.671 55.954 56.400 0.374 0.000 0.767 43 E CB 2.927 32.805 29.700 0.297 0.000 1.220 43 E HN 0.379 nan 8.360 nan 0.000 0.427 44 F N -0.531 119.572 119.950 0.256 0.000 2.626 44 F HA 0.908 5.435 4.527 0.000 0.000 0.311 44 F C -1.431 174.125 175.800 -0.407 0.000 1.088 44 F CA -1.048 56.925 58.000 -0.045 0.000 0.949 44 F CB 1.454 40.345 39.000 -0.182 0.000 1.322 44 F HN 0.491 nan 8.300 nan 0.000 0.461 45 A N 1.381 123.826 122.820 -0.624 0.000 2.547 45 A HA 0.602 4.923 4.320 0.000 0.000 0.297 45 A C -1.041 176.326 177.584 -0.361 0.000 1.056 45 A CA -0.809 50.762 52.037 -0.776 0.000 0.688 45 A CB 1.264 19.302 19.000 -1.604 0.000 1.282 45 A HN 1.007 nan 8.150 nan 0.000 0.400 46 E N 1.384 121.460 120.200 -0.207 0.000 2.410 46 E HA 0.483 4.833 4.350 0.000 0.000 0.255 46 E C 1.215 177.810 176.600 -0.008 0.000 1.194 46 E CA -0.080 56.284 56.400 -0.059 0.000 0.955 46 E CB 0.625 30.316 29.700 -0.014 0.000 0.988 46 E HN 0.982 nan 8.360 nan 0.000 0.461 47 A N 2.014 124.881 122.820 0.078 0.000 1.940 47 A HA -0.343 3.978 4.320 0.000 0.000 0.221 47 A C 1.468 179.118 177.584 0.111 0.000 1.190 47 A CA 2.502 54.648 52.037 0.182 0.000 0.647 47 A CB -1.038 18.043 19.000 0.135 0.000 0.821 47 A HN 0.781 nan 8.150 nan 0.000 0.457 48 D N -0.098 120.330 120.400 0.048 0.000 2.085 48 D HA -0.059 4.581 4.640 0.000 0.000 0.199 48 D C 1.370 177.665 176.300 -0.009 0.000 0.981 48 D CA 1.197 55.220 54.000 0.038 0.000 0.834 48 D CB -0.296 40.525 40.800 0.035 0.000 0.992 48 D HN 0.332 nan 8.370 nan 0.000 0.457 49 K N 0.852 121.213 120.400 -0.066 0.000 2.665 49 K HA 0.200 4.520 4.320 0.000 0.000 0.196 49 K C 1.144 177.640 176.600 -0.174 0.000 1.021 49 K CA 0.157 56.386 56.287 -0.095 0.000 1.066 49 K CB 0.150 32.573 32.500 -0.127 0.000 0.849 49 K HN 0.119 nan 8.250 nan 0.000 0.500 50 A N 0.040 122.720 122.820 -0.233 0.000 1.956 50 A HA 0.068 4.388 4.320 0.000 0.000 0.212 50 A C 0.497 177.977 177.584 -0.174 0.000 1.188 50 A CA 0.340 52.167 52.037 -0.349 0.000 0.675 50 A CB 0.048 18.532 19.000 -0.860 0.000 0.845 50 A HN 0.228 nan 8.150 nan 0.000 0.455 51 Y N -1.172 119.116 120.300 -0.022 0.000 2.387 51 Y HA 0.438 4.988 4.550 0.000 0.000 0.330 51 Y C 0.369 176.243 175.900 -0.043 0.000 1.133 51 Y CA -1.058 56.991 58.100 -0.084 0.000 1.152 51 Y CB 1.527 39.917 38.460 -0.117 0.000 1.215 51 Y HN -0.107 nan 8.280 nan 0.000 0.466 52 V N 4.040 124.026 119.914 0.120 0.000 2.493 52 V HA 0.069 4.189 4.120 0.000 0.000 0.292 52 V C 0.113 176.237 176.094 0.050 0.000 1.016 52 V CA 0.652 62.965 62.300 0.022 0.000 1.097 52 V CB 0.083 31.822 31.823 -0.140 0.000 0.947 52 V HN 0.907 nan 8.190 nan 0.000 0.479 53 S N 4.548 120.300 115.700 0.088 0.000 2.911 53 S HA 0.609 5.079 4.470 0.000 0.000 0.319 53 S C -0.543 174.135 174.600 0.130 0.000 1.154 53 S CA -0.507 57.752 58.200 0.099 0.000 0.857 53 S CB 2.115 65.361 63.200 0.075 0.000 1.279 53 S HN 0.785 nan 8.310 nan 0.000 0.593 54 N N -0.002 118.757 118.700 0.098 0.000 2.639 54 N HA 0.090 4.830 4.740 0.000 0.000 0.265 54 N C 0.219 175.736 175.510 0.011 0.000 1.689 54 N CA -0.306 52.797 53.050 0.088 0.000 0.813 54 N CB 0.645 39.192 38.487 0.101 0.000 1.353 54 N HN 0.776 nan 8.380 nan 0.000 0.510 55 E N 0.111 120.318 120.200 0.011 0.000 2.371 55 E HA 0.032 4.382 4.350 0.000 0.000 0.194 55 E C 0.526 177.072 176.600 -0.089 0.000 1.012 55 E CA 0.512 56.896 56.400 -0.028 0.000 0.860 55 E CB 0.072 29.772 29.700 0.001 0.000 0.811 55 E HN 0.170 nan 8.360 nan 0.000 0.502 56 S N 0.898 116.536 115.700 -0.103 0.000 2.496 56 S HA 0.163 4.633 4.470 0.000 0.000 0.224 56 S C 1.872 176.026 174.600 -0.743 0.000 0.996 56 S CA 0.532 58.591 58.200 -0.235 0.000 0.927 56 S CB 0.048 63.226 63.200 -0.036 0.000 0.774 56 S HN 0.489 nan 8.310 nan 0.000 0.524 57 A N 1.039 123.367 122.820 -0.819 0.000 2.216 57 A HA 0.103 4.424 4.320 0.000 0.000 0.214 57 A C 1.776 179.060 177.584 -0.499 0.000 1.160 57 A CA 0.473 51.846 52.037 -1.106 0.000 0.725 57 A CB -0.646 18.054 19.000 -0.500 0.000 0.784 57 A HN 0.546 nan 8.150 nan 0.000 0.472 58 I N -1.010 119.374 120.570 -0.311 0.000 2.756 58 I HA -0.162 4.008 4.170 0.000 0.000 0.262 58 I C 1.967 178.031 176.117 -0.088 0.000 1.225 58 I CA 0.858 62.073 61.300 -0.141 0.000 1.472 58 I CB -0.014 37.932 38.000 -0.090 0.000 1.094 58 I HN 0.305 nan 8.210 nan 0.000 0.454 59 R N -0.663 119.764 120.500 -0.122 0.000 2.334 59 R HA 0.201 4.542 4.340 0.000 0.000 0.216 59 R C 0.128 176.574 176.300 0.243 0.000 0.905 59 R CA -0.109 56.015 56.100 0.040 0.000 1.064 59 R CB 0.177 30.508 30.300 0.051 0.000 1.046 59 R HN 0.202 nan 8.270 nan 0.000 0.508 60 F N -0.255 119.638 119.950 -0.095 0.000 2.378 60 F HA 0.349 4.876 4.527 -0.000 0.000 0.325 60 F C 1.635 177.390 175.800 -0.075 0.000 1.097 60 F CA -1.253 56.679 58.000 -0.113 0.000 1.079 60 F CB 1.087 39.992 39.000 -0.160 0.000 1.240 60 F HN -0.013 nan 8.300 nan 0.000 0.519 61 G N -0.016 108.835 108.800 0.085 0.000 2.873 61 G HA2 -0.005 3.955 3.960 0.000 0.000 0.170 61 G HA3 -0.005 3.955 3.960 0.000 0.000 0.170 61 G C 0.348 175.270 174.900 0.037 0.000 1.608 61 G CA -0.350 44.768 45.100 0.031 0.000 1.084 61 G HN 0.506 nan 8.290 nan 0.000 0.563 62 S N 0.090 115.789 115.700 -0.001 0.000 2.763 62 S HA 0.136 4.606 4.470 0.000 0.000 0.237 62 S C 1.159 175.748 174.600 -0.019 0.000 0.966 62 S CA 0.102 58.303 58.200 0.001 0.000 1.017 62 S CB -0.277 62.919 63.200 -0.007 0.000 0.780 62 S HN 0.682 nan 8.310 nan 0.000 0.476 63 V N -0.114 119.768 119.914 -0.052 0.000 2.933 63 V HA 0.355 4.475 4.120 0.000 0.000 0.374 63 V C 0.885 176.912 176.094 -0.112 0.000 1.321 63 V CA -0.115 62.111 62.300 -0.122 0.000 1.290 63 V CB -0.249 31.439 31.823 -0.224 0.000 1.346 63 V HN 0.391 nan 8.190 nan 0.000 0.560 64 S N -1.643 114.089 115.700 0.055 0.000 2.614 64 S HA 0.212 4.682 4.470 0.000 0.000 0.230 64 S C 0.543 175.166 174.600 0.039 0.000 0.952 64 S CA -0.229 58.074 58.200 0.171 0.000 0.949 64 S CB -0.987 62.367 63.200 0.257 0.000 0.786 64 S HN 0.582 nan 8.310 nan 0.000 0.478 65 C N 2.248 121.547 119.300 -0.003 0.000 2.627 65 C HA 0.389 4.849 4.460 0.000 0.000 0.404 65 C C 1.302 176.268 174.990 -0.040 0.000 1.340 65 C CA -0.375 58.627 59.018 -0.028 0.000 1.758 65 C CB -1.666 26.067 27.740 -0.011 0.000 2.501 65 C HN 0.860 nan 8.230 nan 0.000 0.588 66 L N 3.112 124.268 121.223 -0.112 0.000 3.843 66 L HA -0.237 4.103 4.340 0.000 0.000 0.411 66 L C -0.314 176.484 176.870 -0.120 0.000 1.205 66 L CA 0.466 55.254 54.840 -0.087 0.000 0.945 66 L CB -1.671 40.414 42.059 0.044 0.000 1.929 66 L HN 0.819 nan 8.230 nan 0.000 0.934 67 Y N 0.079 120.132 120.300 -0.411 0.000 2.328 67 Y HA 0.629 5.179 4.550 0.001 0.000 0.336 67 Y C -0.390 175.212 175.900 -0.498 0.000 0.960 67 Y CA -0.681 57.276 58.100 -0.238 0.000 1.134 67 Y CB 0.870 39.374 38.460 0.073 0.000 1.166 67 Y HN 0.025 nan 8.280 nan 0.000 0.464 68 Y N 3.475 123.489 120.300 -0.477 0.000 2.492 68 Y HA 0.309 4.859 4.550 0.000 0.000 0.346 68 Y C -0.300 175.295 175.900 -0.509 0.000 0.997 68 Y CA -1.412 56.492 58.100 -0.327 0.000 1.025 68 Y CB 1.368 39.733 38.460 -0.158 0.000 1.263 68 Y HN 0.541 nan 8.280 nan 0.000 0.454 69 D N 2.052 122.375 120.400 -0.128 0.000 2.358 69 D HA 0.089 4.729 4.640 0.000 0.000 0.244 69 D C -0.073 176.230 176.300 0.004 0.000 1.163 69 D CA 0.343 54.300 54.000 -0.073 0.000 0.945 69 D CB 0.544 41.366 40.800 0.037 0.000 1.152 69 D HN 0.701 nan 8.370 nan 0.000 0.451 70 N N 0.515 119.245 118.700 0.050 0.000 2.776 70 N HA -0.199 4.541 4.740 0.000 0.000 0.250 70 N C 0.888 176.478 175.510 0.133 0.000 1.112 70 N CA 0.462 53.590 53.050 0.131 0.000 0.733 70 N CB -0.841 37.722 38.487 0.127 0.000 1.097 70 N HN 0.486 nan 8.380 nan 0.000 0.558 71 R N -0.562 119.921 120.500 -0.027 0.000 2.062 71 R HA 0.003 4.343 4.340 0.000 0.000 0.229 71 R C 0.095 176.318 176.300 -0.129 0.000 1.128 71 R CA 0.950 56.944 56.100 -0.177 0.000 0.960 71 R CB -0.053 30.031 30.300 -0.360 0.000 0.855 71 R HN 0.179 nan 8.270 nan 0.000 0.432 72 Y N -0.070 120.277 120.300 0.077 0.000 2.465 72 Y HA -0.054 4.496 4.550 0.000 0.000 0.331 72 Y C 0.289 176.371 175.900 0.303 0.000 1.102 72 Y CA -0.328 57.840 58.100 0.112 0.000 1.358 72 Y CB 0.190 38.691 38.460 0.067 0.000 1.213 72 Y HN 0.003 nan 8.280 nan 0.000 0.525 73 W N 0.784 122.137 121.300 0.089 0.000 2.630 73 W HA 0.474 5.134 4.660 0.000 0.000 0.365 73 W C -0.311 176.112 176.519 -0.160 0.000 1.270 73 W CA -1.418 55.886 57.345 -0.069 0.000 1.291 73 W CB 0.541 29.953 29.460 -0.079 0.000 1.440 73 W HN 0.160 nan 8.180 nan 0.000 0.652 74 T N 2.370 116.785 114.554 -0.231 0.000 2.806 74 T HA 0.302 4.652 4.350 0.000 0.000 0.290 74 T C 0.062 174.556 174.700 -0.344 0.000 0.966 74 T CA -0.568 61.251 62.100 -0.468 0.000 1.060 74 T CB 0.503 68.794 68.868 -0.962 0.000 0.927 74 T HN 0.265 nan 8.240 nan 0.000 0.485 75 M N 4.488 124.054 119.600 -0.056 0.000 2.219 75 M HA 0.172 4.652 4.480 0.000 0.000 0.353 75 M C -0.404 176.084 176.300 0.314 0.000 1.304 75 M CA -0.409 54.975 55.300 0.140 0.000 1.115 75 M CB 0.480 33.144 32.600 0.105 0.000 1.664 75 M HN 0.710 nan 8.290 nan 0.000 0.459 76 W N 8.646 130.123 121.300 0.295 0.000 2.387 76 W HA 0.202 4.863 4.660 0.000 0.000 0.310 76 W C -0.076 176.556 176.519 0.188 0.000 1.181 76 W CA -0.195 57.353 57.345 0.338 0.000 1.333 76 W CB 0.446 30.084 29.460 0.297 0.000 1.286 76 W HN 0.920 nan 8.180 nan 0.000 0.455 77 K N 1.709 121.832 120.400 -0.461 0.000 1.779 77 K HA -0.305 4.015 4.320 0.000 0.000 0.128 77 K C -0.237 176.312 176.600 -0.085 0.000 1.288 77 K CA 1.683 57.759 56.287 -0.351 0.000 0.398 77 K CB -1.343 30.898 32.500 -0.432 0.000 0.609 77 K HN 0.538 nan 8.250 nan 0.000 0.874 78 L N 0.858 122.060 121.223 -0.036 0.000 2.283 78 L HA 0.517 4.857 4.340 0.000 0.000 0.259 78 L C -2.384 174.467 176.870 -0.032 0.000 1.027 78 L CA -2.312 52.533 54.840 0.008 0.000 0.828 78 L CB 1.770 43.857 42.059 0.046 0.000 1.380 78 L HN 0.339 nan 8.230 nan 0.000 0.425 79 P HA 0.154 nan 4.420 nan 0.000 0.268 79 P C -0.957 175.985 177.300 -0.596 0.000 1.205 79 P CA 0.093 62.987 63.100 -0.343 0.000 0.771 79 P CB 0.360 31.752 31.700 -0.514 0.000 0.858 80 M N 2.876 122.270 119.600 -0.344 0.000 2.664 80 M HA 0.264 4.744 4.480 0.000 0.000 0.332 80 M C -0.624 175.586 176.300 -0.150 0.000 1.354 80 M CA -0.163 55.030 55.300 -0.179 0.000 1.399 80 M CB -0.564 32.017 32.600 -0.031 0.000 1.224 80 M HN 0.159 nan 8.290 nan 0.000 0.479 81 F N 1.276 121.283 119.950 0.095 0.000 2.467 81 F HA 0.371 4.898 4.527 0.000 0.000 0.362 81 F C 1.563 177.404 175.800 0.068 0.000 1.090 81 F CA 0.472 58.523 58.000 0.085 0.000 1.202 81 F CB 0.438 39.477 39.000 0.067 0.000 1.113 81 F HN 0.866 nan 8.300 nan 0.000 0.541 82 G N 1.607 110.553 108.800 0.244 0.000 2.205 82 G HA2 -0.384 3.576 3.960 0.000 0.000 0.269 82 G HA3 -0.384 3.576 3.960 0.000 0.000 0.269 82 G C 0.553 175.515 174.900 0.102 0.000 0.977 82 G CA 0.160 45.349 45.100 0.148 0.000 0.652 82 G HN 0.911 nan 8.290 nan 0.000 0.539 83 C N 1.656 121.015 119.300 0.099 0.000 2.663 83 C HA 0.572 5.033 4.460 0.000 0.000 0.379 83 C C 1.596 176.619 174.990 0.056 0.000 1.255 83 C CA -0.363 58.697 59.018 0.070 0.000 1.503 83 C CB -1.218 26.559 27.740 0.061 0.000 2.187 83 C HN 0.386 nan 8.230 nan 0.000 0.580 84 R N 2.854 123.381 120.500 0.045 0.000 3.541 84 R HA 0.232 4.572 4.340 0.000 0.000 0.277 84 R C -0.393 175.922 176.300 0.026 0.000 1.539 84 R CA 0.098 56.215 56.100 0.030 0.000 1.338 84 R CB -0.358 29.953 30.300 0.019 0.000 1.343 84 R HN 0.715 nan 8.270 nan 0.000 0.623 85 D N -0.756 119.664 120.400 0.034 0.000 2.440 85 D HA 0.218 4.859 4.640 0.000 0.000 0.252 85 D C -1.957 174.365 176.300 0.037 0.000 1.180 85 D CA -2.475 51.544 54.000 0.032 0.000 0.894 85 D CB 1.788 42.608 40.800 0.034 0.000 1.111 85 D HN -0.096 nan 8.370 nan 0.000 0.544 86 P HA -0.136 nan 4.420 nan 0.000 0.216 86 P C 1.860 179.185 177.300 0.041 0.000 1.150 86 P CA 0.842 63.967 63.100 0.043 0.000 0.837 86 P CB 0.201 31.925 31.700 0.039 0.000 0.786 87 M N -0.729 118.891 119.600 0.034 0.000 2.065 87 M HA -0.220 4.260 4.480 0.000 0.000 0.259 87 M C 2.233 178.554 176.300 0.035 0.000 1.069 87 M CA 1.841 57.159 55.300 0.030 0.000 1.110 87 M CB -1.701 30.915 32.600 0.025 0.000 1.328 87 M HN 0.091 nan 8.290 nan 0.000 0.405 88 Q N -0.283 119.540 119.800 0.039 0.000 2.224 88 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 88 Q C 1.979 178.011 176.000 0.054 0.000 0.970 88 Q CA 1.117 56.948 55.803 0.046 0.000 0.865 88 Q CB 0.213 28.980 28.738 0.049 0.000 0.922 88 Q HN 0.345 nan 8.270 nan 0.000 0.445 89 V N 0.807 120.752 119.914 0.052 0.000 2.270 89 V HA -0.284 3.836 4.120 0.000 0.000 0.245 89 V C 2.253 178.372 176.094 0.041 0.000 1.043 89 V CA 1.473 63.805 62.300 0.053 0.000 1.014 89 V CB -0.489 31.366 31.823 0.055 0.000 0.645 89 V HN 0.347 nan 8.190 nan 0.000 0.447 90 L N -0.599 120.647 121.223 0.038 0.000 2.127 90 L HA -0.167 4.173 4.340 0.000 0.000 0.211 90 L C 2.741 179.617 176.870 0.010 0.000 1.089 90 L CA 1.624 56.480 54.840 0.025 0.000 0.757 90 L CB -0.529 41.547 42.059 0.028 0.000 0.899 90 L HN 0.212 nan 8.230 nan 0.000 0.434 91 R N -0.586 119.927 120.500 0.022 0.000 2.092 91 R HA -0.118 4.222 4.340 0.000 0.000 0.231 91 R C 2.127 178.439 176.300 0.021 0.000 1.119 91 R CA 0.925 57.038 56.100 0.021 0.000 0.970 91 R CB -0.139 30.182 30.300 0.035 0.000 0.864 91 R HN 0.336 nan 8.270 nan 0.000 0.440 92 E N 0.692 120.918 120.200 0.044 0.000 2.152 92 E HA -0.103 4.247 4.350 0.000 0.000 0.192 92 E C 2.024 178.559 176.600 -0.109 0.000 0.983 92 E CA 0.752 57.191 56.400 0.065 0.000 0.818 92 E CB -0.039 29.765 29.700 0.174 0.000 0.758 92 E HN 0.377 nan 8.360 nan 0.000 0.467 93 I N 0.466 120.980 120.570 -0.092 0.000 2.208 93 I HA -0.255 3.916 4.170 0.000 0.000 0.245 93 I C 2.381 178.384 176.117 -0.190 0.000 1.097 93 I CA 0.793 62.004 61.300 -0.147 0.000 1.363 93 I CB -0.322 37.639 38.000 -0.065 0.000 1.051 93 I HN -0.063 nan 8.210 nan 0.000 0.413 94 V N 0.963 120.801 119.914 -0.127 0.000 2.283 94 V HA -0.244 3.876 4.120 0.000 0.000 0.243 94 V C 2.778 178.773 176.094 -0.165 0.000 1.039 94 V CA 1.891 64.119 62.300 -0.119 0.000 1.016 94 V CB -0.971 30.814 31.823 -0.063 0.000 0.650 94 V HN 0.483 nan 8.190 nan 0.000 0.449 95 A N -1.028 121.713 122.820 -0.132 0.000 1.958 95 A HA -0.352 3.968 4.320 0.000 0.000 0.221 95 A C 2.419 179.765 177.584 -0.396 0.000 1.178 95 A CA 2.518 54.490 52.037 -0.108 0.000 0.642 95 A CB -1.195 17.872 19.000 0.112 0.000 0.816 95 A HN 0.644 nan 8.150 nan 0.000 0.453 96 C N -0.650 118.162 119.300 -0.814 0.000 2.518 96 C HA -0.052 4.408 4.460 0.000 0.000 0.279 96 C C 3.217 177.815 174.990 -0.654 0.000 1.279 96 C CA 2.098 60.275 59.018 -1.402 0.000 1.703 96 C CB -1.362 25.403 27.740 -1.626 0.000 2.072 96 C HN 0.750 nan 8.230 nan 0.000 0.487 97 T N -0.430 113.875 114.554 -0.415 0.000 2.803 97 T HA -0.210 4.140 4.350 0.000 0.000 0.269 97 T C 1.761 176.335 174.700 -0.210 0.000 1.052 97 T CA 1.926 63.879 62.100 -0.245 0.000 1.136 97 T CB -0.399 68.360 68.868 -0.182 0.000 0.864 97 T HN 0.489 nan 8.240 nan 0.000 0.467 98 K N 2.177 122.443 120.400 -0.223 0.000 2.026 98 K HA 0.223 4.543 4.320 0.000 0.000 0.208 98 K C 2.487 178.956 176.600 -0.219 0.000 1.048 98 K CA 1.455 57.635 56.287 -0.177 0.000 0.929 98 K CB -1.073 31.343 32.500 -0.139 0.000 0.713 98 K HN 0.420 nan 8.250 nan 0.000 0.439 99 A N -0.775 121.864 122.820 -0.301 0.000 1.930 99 A HA 0.037 4.357 4.320 0.000 0.000 0.217 99 A C 0.524 177.661 177.584 -0.745 0.000 1.175 99 A CA 0.930 52.693 52.037 -0.457 0.000 0.627 99 A CB -0.260 18.524 19.000 -0.360 0.000 0.815 99 A HN 0.253 nan 8.150 nan 0.000 0.443 100 F N -0.329 119.456 119.950 -0.275 0.000 2.449 100 F HA 0.314 4.841 4.527 0.000 0.000 0.344 100 F C -1.686 173.992 175.800 -0.204 0.000 1.180 100 F CA -1.877 55.976 58.000 -0.245 0.000 1.209 100 F CB 1.499 40.272 39.000 -0.380 0.000 1.440 100 F HN 0.079 nan 8.300 nan 0.000 0.526 101 P HA -0.146 nan 4.420 nan 0.000 0.222 101 P C 0.697 177.954 177.300 -0.072 0.000 1.147 101 P CA 1.369 64.422 63.100 -0.077 0.000 0.790 101 P CB 0.516 32.167 31.700 -0.080 0.000 0.780 102 D N -0.715 119.665 120.400 -0.033 0.000 2.340 102 D HA 0.233 4.873 4.640 0.000 0.000 0.217 102 D C 0.600 176.851 176.300 -0.083 0.000 1.081 102 D CA -0.018 53.949 54.000 -0.055 0.000 0.842 102 D CB 0.439 41.232 40.800 -0.012 0.000 0.934 102 D HN 0.086 nan 8.370 nan 0.000 0.511 103 A N 0.038 122.820 122.820 -0.063 0.000 2.282 103 A HA 0.458 4.778 4.320 0.000 0.000 0.319 103 A C -0.727 176.739 177.584 -0.196 0.000 1.121 103 A CA -0.434 51.559 52.037 -0.074 0.000 0.836 103 A CB 0.500 19.506 19.000 0.009 0.000 1.146 103 A HN 0.022 nan 8.150 nan 0.000 0.494 104 Y N 0.297 120.452 120.300 -0.242 0.000 2.359 104 Y HA 0.414 4.964 4.550 0.000 0.000 0.330 104 Y C 0.299 176.115 175.900 -0.141 0.000 1.143 104 Y CA 0.530 58.468 58.100 -0.271 0.000 1.318 104 Y CB 1.127 39.332 38.460 -0.425 0.000 1.234 104 Y HN 0.326 nan 8.280 nan 0.000 0.522 105 V N 4.626 124.617 119.914 0.129 0.000 2.638 105 V HA 0.606 4.726 4.120 0.000 0.000 0.306 105 V C -0.789 175.421 176.094 0.193 0.000 1.052 105 V CA -1.146 61.269 62.300 0.192 0.000 0.885 105 V CB 2.065 33.903 31.823 0.024 0.000 0.999 105 V HN 0.790 nan 8.190 nan 0.000 0.424 106 R N 3.541 124.175 120.500 0.223 0.000 2.744 106 R HA 0.866 5.206 4.340 0.000 0.000 0.279 106 R C -1.610 174.603 176.300 -0.145 0.000 0.977 106 R CA -0.888 55.200 56.100 -0.019 0.000 0.906 106 R CB 2.117 32.351 30.300 -0.110 0.000 1.197 106 R HN 0.518 nan 8.270 nan 0.000 0.463 107 L N 3.044 124.031 121.223 -0.393 0.000 2.289 107 L HA 0.603 4.943 4.340 0.000 0.000 0.285 107 L C -0.669 175.902 176.870 -0.498 0.000 1.049 107 L CA -0.433 54.142 54.840 -0.441 0.000 0.804 107 L CB 1.797 43.497 42.059 -0.599 0.000 1.195 107 L HN 0.688 nan 8.230 nan 0.000 0.428 108 V N 2.060 121.751 119.914 -0.372 0.000 3.102 108 V HA 1.062 5.182 4.120 0.000 0.000 0.312 108 V C -0.669 175.134 176.094 -0.485 0.000 1.135 108 V CA -0.271 61.764 62.300 -0.440 0.000 1.022 108 V CB 1.388 32.913 31.823 -0.497 0.000 1.056 108 V HN 1.140 nan 8.190 nan 0.000 0.436 109 A N 1.782 124.284 122.820 -0.531 0.000 2.486 109 A HA 0.924 5.244 4.320 0.000 0.000 0.300 109 A C -1.530 175.731 177.584 -0.539 0.000 1.048 109 A CA -0.416 51.361 52.037 -0.433 0.000 0.696 109 A CB 1.501 20.451 19.000 -0.083 0.000 1.278 109 A HN 0.853 nan 8.150 nan 0.000 0.405 110 F N 1.164 121.085 119.950 -0.048 0.000 2.458 110 F HA 0.439 4.966 4.527 0.000 0.000 0.336 110 F C 0.226 175.985 175.800 -0.068 0.000 1.114 110 F CA -0.738 57.220 58.000 -0.069 0.000 0.987 110 F CB 1.814 40.822 39.000 0.013 0.000 1.130 110 F HN 0.580 nan 8.300 nan 0.000 0.458 111 D N 2.177 122.574 120.400 -0.005 0.000 2.264 111 D HA 0.069 4.709 4.640 0.000 0.000 0.250 111 D C 0.673 177.057 176.300 0.139 0.000 1.113 111 D CA -0.132 53.894 54.000 0.044 0.000 0.871 111 D CB 0.783 41.510 40.800 -0.121 0.000 1.167 111 D HN 0.589 nan 8.370 nan 0.000 0.447 112 N N 3.355 122.164 118.700 0.182 0.000 2.325 112 N HA -0.100 4.640 4.740 0.000 0.000 0.182 112 N C 0.759 176.323 175.510 0.091 0.000 1.088 112 N CA 0.229 53.357 53.050 0.130 0.000 0.879 112 N CB 0.241 38.816 38.487 0.147 0.000 0.983 112 N HN 0.345 nan 8.380 nan 0.000 0.471 113 Q N 1.486 121.350 119.800 0.107 0.000 1.994 113 Q HA 0.046 4.386 4.340 0.000 0.000 0.198 113 Q C 1.439 177.474 176.000 0.058 0.000 0.976 113 Q CA 1.321 57.173 55.803 0.082 0.000 0.828 113 Q CB -0.230 28.569 28.738 0.100 0.000 0.894 113 Q HN 0.450 nan 8.270 nan 0.000 0.432 114 K N 0.854 121.288 120.400 0.058 0.000 2.439 114 K HA -0.057 4.263 4.320 0.000 0.000 0.197 114 K C 0.258 176.873 176.600 0.024 0.000 1.041 114 K CA 0.013 56.320 56.287 0.034 0.000 0.970 114 K CB 0.045 32.559 32.500 0.023 0.000 0.773 114 K HN 0.221 nan 8.250 nan 0.000 0.479 115 Q N 0.817 120.636 119.800 0.033 0.000 2.447 115 Q HA -0.201 4.139 4.340 0.000 0.000 0.348 115 Q C -1.617 174.396 176.000 0.021 0.000 1.421 115 Q CA 0.112 55.928 55.803 0.023 0.000 0.978 115 Q CB -0.911 27.830 28.738 0.006 0.000 1.191 115 Q HN 0.118 nan 8.270 nan 0.000 0.371 116 V N 1.420 121.358 119.914 0.040 0.000 3.048 116 V HA 0.308 4.428 4.120 0.000 0.000 0.303 116 V C -0.868 175.291 176.094 0.109 0.000 1.214 116 V CA -0.445 61.884 62.300 0.048 0.000 0.984 116 V CB 2.131 33.951 31.823 -0.005 0.000 1.054 116 V HN 0.523 nan 8.190 nan 0.000 0.430 117 Q N 2.923 122.830 119.800 0.180 0.000 2.274 117 Q HA 0.134 4.474 4.340 0.000 0.000 0.280 117 Q C 0.110 176.026 176.000 -0.139 0.000 1.047 117 Q CA 0.554 56.405 55.803 0.080 0.000 0.907 117 Q CB 0.967 29.728 28.738 0.038 0.000 1.171 117 Q HN 0.761 nan 8.270 nan 0.000 0.381 118 I N 4.537 124.926 120.570 -0.302 0.000 4.035 118 I HA 0.175 4.345 4.170 0.000 0.000 0.321 118 I C -0.105 175.791 176.117 -0.368 0.000 1.289 118 I CA 0.312 61.337 61.300 -0.458 0.000 1.236 118 I CB 0.571 37.990 38.000 -0.969 0.000 1.076 118 I HN 0.820 nan 8.210 nan 0.000 0.418 119 M N -1.433 118.003 119.600 -0.274 0.000 2.773 119 M HA 0.737 5.218 4.480 0.000 0.000 0.270 119 M C -1.043 175.169 176.300 -0.147 0.000 1.238 119 M CA -0.534 54.692 55.300 -0.123 0.000 0.832 119 M CB 1.815 34.454 32.600 0.066 0.000 1.672 119 M HN -0.174 nan 8.290 nan 0.000 0.480 120 G N 1.796 110.553 108.800 -0.072 0.000 2.657 120 G HA2 0.585 4.545 3.960 0.000 0.000 0.303 120 G HA3 0.585 4.545 3.960 0.000 0.000 0.303 120 G C -1.928 172.964 174.900 -0.013 0.000 1.457 120 G CA -0.671 44.328 45.100 -0.167 0.000 0.982 120 G HN 1.318 nan 8.290 nan 0.000 0.583 121 F N 0.523 120.466 119.950 -0.012 0.000 2.662 121 F HA 0.835 5.363 4.527 0.000 0.000 0.312 121 F C -1.265 174.561 175.800 0.043 0.000 1.113 121 F CA -1.766 56.269 58.000 0.058 0.000 0.951 121 F CB 1.417 40.560 39.000 0.238 0.000 1.344 121 F HN 0.504 nan 8.300 nan 0.000 0.462 122 L N 2.332 123.718 121.223 0.270 0.000 2.380 122 L HA 0.482 4.822 4.340 0.000 0.000 0.273 122 L C 0.603 177.586 176.870 0.188 0.000 1.138 122 L CA 0.028 54.925 54.840 0.095 0.000 0.832 122 L CB 1.645 43.683 42.059 -0.035 0.000 1.124 122 L HN 0.775 nan 8.230 nan 0.000 0.454 123 V N 0.851 120.804 119.914 0.064 0.000 3.570 123 V HA 0.329 4.449 4.120 0.000 0.000 0.257 123 V C 0.252 176.337 176.094 -0.015 0.000 1.272 123 V CA 0.105 62.448 62.300 0.073 0.000 1.079 123 V CB -0.349 31.502 31.823 0.046 0.000 0.829 123 V HN 0.823 nan 8.190 nan 0.000 0.454 124 Q N 0.884 120.646 119.800 -0.064 0.000 2.289 124 Q HA 0.517 4.857 4.340 0.000 0.000 0.270 124 Q C -0.920 174.939 176.000 -0.236 0.000 1.038 124 Q CA -0.639 55.083 55.803 -0.136 0.000 0.812 124 Q CB 2.570 31.229 28.738 -0.132 0.000 1.300 124 Q HN 0.496 nan 8.270 nan 0.000 0.427 125 R N 3.742 124.042 120.500 -0.333 0.000 2.474 125 R HA 0.558 4.898 4.340 0.000 0.000 0.295 125 R C -2.284 173.696 176.300 -0.533 0.000 0.980 125 R CA -1.887 53.872 56.100 -0.568 0.000 0.934 125 R CB 1.027 30.998 30.300 -0.549 0.000 1.101 125 R HN 0.494 nan 8.270 nan 0.000 0.469 126 P HA 0.045 nan 4.420 nan 0.000 0.272 126 P C -0.428 176.718 177.300 -0.257 0.000 1.223 126 P CA -0.320 62.532 63.100 -0.413 0.000 0.784 126 P CB 0.873 32.321 31.700 -0.420 0.000 0.923 127 K N 0.910 121.223 120.400 -0.145 0.000 2.155 127 K HA -0.043 4.277 4.320 0.000 0.000 0.203 127 K C 1.770 178.362 176.600 -0.013 0.000 1.052 127 K CA 1.669 57.916 56.287 -0.066 0.000 0.948 127 K CB -1.342 31.130 32.500 -0.047 0.000 0.728 127 K HN 0.627 nan 8.250 nan 0.000 0.448 128 T N -1.212 113.330 114.554 -0.021 0.000 3.051 128 T HA 0.104 4.454 4.350 0.000 0.000 0.269 128 T C 0.869 175.607 174.700 0.063 0.000 1.127 128 T CA 0.350 62.461 62.100 0.019 0.000 1.107 128 T CB -0.272 68.605 68.868 0.014 0.000 0.898 128 T HN 0.102 nan 8.240 nan 0.000 0.517 129 A N 2.677 125.536 122.820 0.064 0.000 2.515 129 A HA 0.364 4.684 4.320 0.000 0.000 0.263 129 A C 1.444 179.203 177.584 0.293 0.000 1.096 129 A CA -0.573 51.566 52.037 0.170 0.000 0.769 129 A CB -0.051 19.006 19.000 0.095 0.000 1.040 129 A HN 0.699 nan 8.150 nan 0.000 0.505 130 R N 1.723 122.373 120.500 0.249 0.000 2.437 130 R HA 0.085 4.425 4.340 0.000 0.000 0.257 130 R C -0.718 175.685 176.300 0.173 0.000 0.927 130 R CA 0.580 56.786 56.100 0.177 0.000 1.078 130 R CB 0.173 30.533 30.300 0.100 0.000 1.161 130 R HN 0.611 nan 8.270 nan 0.000 0.529 131 D N 1.082 121.654 120.400 0.287 0.000 2.358 131 D HA 0.042 4.682 4.640 0.000 0.000 0.224 131 D C 0.229 176.716 176.300 0.313 0.000 1.123 131 D CA -0.512 53.636 54.000 0.246 0.000 0.833 131 D CB -0.272 40.681 40.800 0.256 0.000 0.946 131 D HN 0.383 nan 8.370 nan 0.000 0.505 132 F N -0.722 119.307 119.950 0.132 0.000 2.575 132 F HA 0.707 5.234 4.527 0.000 0.000 0.330 132 F C -0.592 175.227 175.800 0.031 0.000 1.056 132 F CA -1.166 56.901 58.000 0.110 0.000 0.964 132 F CB 1.407 40.516 39.000 0.181 0.000 1.258 132 F HN -0.350 nan 8.300 nan 0.000 0.484 133 Q N 2.633 122.292 119.800 -0.235 0.000 2.337 133 Q HA 0.416 4.756 4.340 0.000 0.000 0.266 133 Q C -2.614 173.217 176.000 -0.282 0.000 1.023 133 Q CA -2.076 53.489 55.803 -0.397 0.000 0.829 133 Q CB 1.980 30.556 28.738 -0.270 0.000 1.306 133 Q HN 0.467 nan 8.270 nan 0.000 0.449 134 P HA -0.001 nan 4.420 nan 0.000 0.267 134 P C 0.151 177.413 177.300 -0.063 0.000 1.200 134 P CA 0.180 63.230 63.100 -0.084 0.000 0.772 134 P CB 0.635 32.273 31.700 -0.104 0.000 0.855 135 A N 3.414 126.236 122.820 0.004 0.000 2.042 135 A HA -0.248 4.072 4.320 0.000 0.000 0.222 135 A C 1.778 179.336 177.584 -0.043 0.000 1.167 135 A CA 2.008 54.044 52.037 -0.003 0.000 0.649 135 A CB -1.098 17.927 19.000 0.041 0.000 0.809 135 A HN 0.765 nan 8.150 nan 0.000 0.457 136 N N -1.056 117.613 118.700 -0.053 0.000 2.415 136 N HA -0.034 4.706 4.740 0.000 0.000 0.176 136 N C 1.067 176.516 175.510 -0.102 0.000 1.042 136 N CA 0.770 53.785 53.050 -0.058 0.000 0.902 136 N CB -0.150 38.315 38.487 -0.037 0.000 0.986 136 N HN 0.434 nan 8.380 nan 0.000 0.447 137 K N 0.568 120.883 120.400 -0.141 0.000 2.500 137 K HA 0.250 4.570 4.320 0.000 0.000 0.206 137 K C 1.248 177.690 176.600 -0.263 0.000 1.034 137 K CA -0.214 55.969 56.287 -0.173 0.000 1.179 137 K CB 0.335 32.739 32.500 -0.160 0.000 0.884 137 K HN 0.103 nan 8.250 nan 0.000 0.493 138 R N -0.022 120.263 120.500 -0.358 0.000 2.153 138 R HA -0.005 4.335 4.340 0.000 0.000 0.218 138 R C 0.379 176.222 176.300 -0.761 0.000 1.072 138 R CA 0.680 56.374 56.100 -0.675 0.000 0.990 138 R CB 0.348 30.090 30.300 -0.930 0.000 0.889 138 R HN 0.044 nan 8.270 nan 0.000 0.452 139 S N -0.300 115.157 115.700 -0.405 0.000 2.532 139 S HA 0.560 5.030 4.470 0.000 0.000 0.299 139 S C -0.152 174.384 174.600 -0.107 0.000 1.105 139 S CA -1.034 57.049 58.200 -0.195 0.000 1.018 139 S CB 2.051 65.249 63.200 -0.003 0.000 1.021 139 S HN -0.008 nan 8.310 nan 0.000 0.483 140 V N 0.000 119.871 119.914 -0.072 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 140 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556