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 3d3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE RYHLRPPRRN DGAAIHQLVS ECPPLDLNSL YAYLLLCEHH AHTCVVAESP DATA SEQUENCE GGRIDGFVSA YLLPTRPDVL FVWQVAVHSR ARGHRLGRAX LGHILERQEC DATA SEQUENCE RHVRHLETTV GPDNQASRRT FAGLAGERGA HVSEQPFFDR QAFGGADHDD DATA SEQUENCE EXLLRIGPF 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.017 176.300 -0.471 0.000 0.893 1 R CA 0.000 55.959 56.100 -0.236 0.000 0.921 1 R CB 0.000 30.273 30.300 -0.044 0.000 0.687 2 Y N 0.747 120.987 120.300 -0.101 0.000 2.524 2 Y HA 0.396 4.947 4.550 0.001 0.000 0.344 2 Y C 0.482 176.321 175.900 -0.102 0.000 1.012 2 Y CA -0.572 57.418 58.100 -0.182 0.000 1.068 2 Y CB 1.606 39.932 38.460 -0.224 0.000 1.249 2 Y HN 0.630 nan 8.280 nan 0.000 0.468 3 H N 0.009 119.139 119.070 0.100 0.000 2.567 3 H HA 0.775 5.332 4.556 0.001 0.000 0.345 3 H C -1.493 173.833 175.328 -0.003 0.000 1.169 3 H CA -1.136 54.936 56.048 0.040 0.000 1.227 3 H CB 1.053 30.826 29.762 0.019 0.000 1.607 3 H HN 0.491 nan 8.280 nan 0.000 0.534 4 L N 2.491 123.720 121.223 0.010 0.000 2.329 4 L HA 0.636 4.977 4.340 0.002 0.000 0.279 4 L C -0.133 176.618 176.870 -0.199 0.000 1.014 4 L CA -0.862 53.839 54.840 -0.232 0.000 0.814 4 L CB 1.478 43.203 42.059 -0.555 0.000 1.257 4 L HN 0.885 nan 8.230 nan 0.000 0.424 5 R N 1.983 122.403 120.500 -0.134 0.000 2.710 5 R HA 0.639 4.980 4.340 0.002 0.000 0.270 5 R C -3.109 173.226 176.300 0.058 0.000 1.021 5 R CA -1.989 54.126 56.100 0.025 0.000 0.889 5 R CB 1.028 31.398 30.300 0.118 0.000 1.243 5 R HN 0.137 nan 8.270 nan 0.000 0.464 6 P HA 0.109 nan 4.420 nan 0.000 0.268 6 P C -2.328 175.051 177.300 0.131 0.000 1.208 6 P CA -0.894 62.293 63.100 0.145 0.000 0.777 6 P CB 0.061 31.857 31.700 0.160 0.000 0.875 7 P HA 0.236 nan 4.420 nan 0.000 0.274 7 P C -0.418 176.944 177.300 0.103 0.000 1.246 7 P CA -0.049 63.130 63.100 0.133 0.000 0.795 7 P CB 1.154 32.962 31.700 0.181 0.000 1.006 8 R N 0.199 120.741 120.500 0.070 0.000 2.873 8 R HA 0.377 4.718 4.340 0.002 0.000 0.264 8 R C 1.784 178.103 176.300 0.031 0.000 1.026 8 R CA -0.960 55.172 56.100 0.054 0.000 1.002 8 R CB 1.242 31.569 30.300 0.045 0.000 1.174 8 R HN 0.371 nan 8.270 nan 0.000 0.488 9 R N 0.797 121.310 120.500 0.020 0.000 2.117 9 R HA -0.138 4.203 4.340 0.002 0.000 0.243 9 R C 0.732 177.029 176.300 -0.005 0.000 1.143 9 R CA 1.553 57.653 56.100 -0.001 0.000 0.968 9 R CB -0.160 30.138 30.300 -0.004 0.000 0.863 9 R HN 0.478 nan 8.270 nan 0.000 0.444 10 N N 0.944 119.646 118.700 0.003 0.000 2.521 10 N HA -0.074 4.666 4.740 0.002 0.000 0.188 10 N C 0.376 175.879 175.510 -0.011 0.000 1.146 10 N CA 0.634 53.683 53.050 -0.002 0.000 0.893 10 N CB 0.003 38.492 38.487 0.004 0.000 0.975 10 N HN 0.175 nan 8.380 nan 0.000 0.451 11 D N -0.535 119.855 120.400 -0.017 0.000 2.348 11 D HA 0.055 4.696 4.640 0.002 0.000 0.211 11 D C 1.870 178.123 176.300 -0.078 0.000 0.998 11 D CA 0.188 54.163 54.000 -0.042 0.000 0.873 11 D CB -0.116 40.664 40.800 -0.034 0.000 0.925 11 D HN 0.251 nan 8.370 nan 0.000 0.524 12 G N 1.357 110.124 108.800 -0.054 0.000 2.476 12 G HA2 -0.293 3.668 3.960 0.002 0.000 0.218 12 G HA3 -0.293 3.668 3.960 0.002 0.000 0.218 12 G C 1.705 176.575 174.900 -0.050 0.000 1.164 12 G CA 1.229 46.300 45.100 -0.050 0.000 0.768 12 G HN 0.373 nan 8.290 nan 0.000 0.560 13 A N 1.009 123.809 122.820 -0.034 0.000 1.898 13 A HA 0.313 4.634 4.320 0.002 0.000 0.216 13 A C 2.814 180.378 177.584 -0.033 0.000 1.181 13 A CA 2.257 54.286 52.037 -0.013 0.000 0.620 13 A CB -0.754 18.241 19.000 -0.008 0.000 0.819 13 A HN 0.844 nan 8.150 nan 0.000 0.442 14 A N -0.340 122.437 122.820 -0.071 0.000 1.969 14 A HA 0.002 4.323 4.320 0.002 0.000 0.218 14 A C 2.080 179.555 177.584 -0.182 0.000 1.169 14 A CA 1.400 53.378 52.037 -0.099 0.000 0.635 14 A CB -0.529 18.420 19.000 -0.086 0.000 0.810 14 A HN 0.488 nan 8.150 nan 0.000 0.445 15 I N -1.493 118.910 120.570 -0.278 0.000 2.286 15 I HA -0.216 3.955 4.170 0.002 0.000 0.245 15 I C 2.551 178.299 176.117 -0.615 0.000 1.104 15 I CA 1.382 62.368 61.300 -0.523 0.000 1.397 15 I CB -0.467 37.023 38.000 -0.851 0.000 1.072 15 I HN 0.516 nan 8.210 nan 0.000 0.417 16 H N 1.187 119.893 119.070 -0.606 0.000 2.352 16 H HA -0.243 4.314 4.556 0.002 0.000 0.299 16 H C 2.183 177.318 175.328 -0.321 0.000 1.097 16 H CA 2.149 57.852 56.048 -0.574 0.000 1.311 16 H CB 0.073 29.695 29.762 -0.233 0.000 1.377 16 H HN 0.415 nan 8.280 nan 0.000 0.504 17 Q N 0.078 119.760 119.800 -0.196 0.000 2.084 17 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 17 Q C 2.593 178.489 176.000 -0.173 0.000 0.978 17 Q CA 1.458 57.165 55.803 -0.160 0.000 0.844 17 Q CB -0.044 28.657 28.738 -0.063 0.000 0.898 17 Q HN 0.398 nan 8.270 nan 0.000 0.426 18 L N 0.140 121.258 121.223 -0.176 0.000 2.012 18 L HA -0.176 4.164 4.340 0.002 0.000 0.210 18 L C 2.148 178.930 176.870 -0.146 0.000 1.073 18 L CA 1.667 56.447 54.840 -0.100 0.000 0.748 18 L CB -0.734 41.258 42.059 -0.111 0.000 0.891 18 L HN 0.107 nan 8.230 nan 0.000 0.431 19 V N -0.683 119.059 119.914 -0.287 0.000 2.343 19 V HA -0.253 3.868 4.120 0.002 0.000 0.247 19 V C 2.536 178.506 176.094 -0.207 0.000 1.051 19 V CA 1.810 63.962 62.300 -0.246 0.000 1.036 19 V CB -0.806 30.802 31.823 -0.357 0.000 0.654 19 V HN 0.543 nan 8.190 nan 0.000 0.451 20 S N -0.451 115.078 115.700 -0.285 0.000 2.440 20 S HA -0.185 4.286 4.470 0.002 0.000 0.238 20 S C 1.533 176.060 174.600 -0.121 0.000 1.010 20 S CA 1.208 59.281 58.200 -0.211 0.000 0.972 20 S CB -0.255 62.794 63.200 -0.251 0.000 0.774 20 S HN 0.723 nan 8.310 nan 0.000 0.501 21 E N -0.869 119.268 120.200 -0.106 0.000 2.501 21 E HA 0.166 4.517 4.350 0.002 0.000 0.200 21 E C -0.610 175.884 176.600 -0.176 0.000 1.016 21 E CA -0.132 56.212 56.400 -0.093 0.000 0.921 21 E CB 0.471 30.177 29.700 0.010 0.000 1.034 21 E HN 0.296 nan 8.360 nan 0.000 0.468 22 C N 2.955 122.172 119.300 -0.138 0.000 2.987 22 C HA 0.288 4.749 4.460 0.002 0.000 0.262 22 C C -2.183 172.757 174.990 -0.084 0.000 1.531 22 C CA -1.540 57.398 59.018 -0.134 0.000 1.571 22 C CB -0.872 26.808 27.740 -0.100 0.000 2.381 22 C HN 0.232 nan 8.230 nan 0.000 0.519 23 P HA 0.175 nan 4.420 nan 0.000 0.269 23 P C -2.065 175.206 177.300 -0.047 0.000 1.209 23 P CA -0.266 62.803 63.100 -0.051 0.000 0.776 23 P CB 0.480 32.151 31.700 -0.049 0.000 0.876 24 P HA 0.249 nan 4.420 nan 0.000 0.266 24 P C 0.290 177.586 177.300 -0.008 0.000 1.561 24 P CA -0.273 62.807 63.100 -0.033 0.000 1.089 24 P CB 0.362 32.031 31.700 -0.051 0.000 1.534 25 L N 0.942 122.172 121.223 0.012 0.000 2.543 25 L HA -0.005 4.336 4.340 0.002 0.000 0.285 25 L C 0.445 177.366 176.870 0.085 0.000 1.236 25 L CA 0.473 55.350 54.840 0.061 0.000 0.871 25 L CB 0.058 42.146 42.059 0.049 0.000 1.121 25 L HN -0.034 nan 8.230 nan 0.000 0.501 26 D N 3.138 123.638 120.400 0.166 0.000 2.425 26 D HA 0.181 4.821 4.640 0.002 0.000 0.247 26 D C -0.102 176.317 176.300 0.199 0.000 1.147 26 D CA -0.180 53.944 54.000 0.208 0.000 0.879 26 D CB 1.215 42.217 40.800 0.337 0.000 1.179 26 D HN 0.100 nan 8.370 nan 0.000 0.456 27 L N 3.640 124.961 121.223 0.164 0.000 2.305 27 L HA 0.232 4.573 4.340 0.002 0.000 0.281 27 L C 0.076 177.111 176.870 0.276 0.000 1.085 27 L CA -0.180 54.767 54.840 0.178 0.000 0.813 27 L CB 0.506 42.612 42.059 0.078 0.000 1.157 27 L HN 0.216 nan 8.230 nan 0.000 0.436 28 N N 1.294 120.233 118.700 0.398 0.000 2.563 28 N HA 0.405 5.145 4.740 0.002 0.000 0.288 28 N C -0.648 175.101 175.510 0.398 0.000 1.246 28 N CA -0.385 52.842 53.050 0.294 0.000 0.946 28 N CB 1.347 39.874 38.487 0.066 0.000 1.213 28 N HN 0.720 nan 8.380 nan 0.000 0.578 29 S N -0.055 115.788 115.700 0.239 0.000 2.576 29 S HA 0.001 4.472 4.470 0.002 0.000 0.272 29 S C 1.470 176.171 174.600 0.167 0.000 1.352 29 S CA -0.552 57.770 58.200 0.203 0.000 1.021 29 S CB 0.489 63.776 63.200 0.146 0.000 0.887 29 S HN 0.535 nan 8.310 nan 0.000 0.542 30 L N 1.572 122.711 121.223 -0.140 0.000 2.013 30 L HA -0.128 4.213 4.340 0.002 0.000 0.212 30 L C 2.152 179.064 176.870 0.069 0.000 1.073 30 L CA 2.019 56.721 54.840 -0.229 0.000 0.753 30 L CB -1.321 40.530 42.059 -0.347 0.000 0.890 30 L HN 0.893 nan 8.230 nan 0.000 0.432 31 Y N -0.211 120.062 120.300 -0.045 0.000 2.256 31 Y HA -0.276 4.275 4.550 0.001 0.000 0.288 31 Y C 2.376 178.264 175.900 -0.020 0.000 1.155 31 Y CA 1.717 59.805 58.100 -0.021 0.000 1.203 31 Y CB -0.234 38.219 38.460 -0.011 0.000 0.980 31 Y HN 0.346 nan 8.280 nan 0.000 0.530 32 A N -0.504 122.305 122.820 -0.019 0.000 1.902 32 A HA -0.223 4.098 4.320 0.002 0.000 0.217 32 A C 1.818 179.197 177.584 -0.341 0.000 1.181 32 A CA 1.848 53.778 52.037 -0.178 0.000 0.623 32 A CB -1.284 17.597 19.000 -0.198 0.000 0.818 32 A HN 0.645 nan 8.150 nan 0.000 0.443 33 Y N -0.023 120.259 120.300 -0.031 0.000 2.314 33 Y HA -0.036 4.515 4.550 0.001 0.000 0.293 33 Y C 2.145 177.975 175.900 -0.117 0.000 1.129 33 Y CA 1.014 59.060 58.100 -0.090 0.000 1.201 33 Y CB -0.543 37.835 38.460 -0.137 0.000 0.999 33 Y HN 0.168 nan 8.280 nan 0.000 0.541 34 L N -0.681 120.511 121.223 -0.051 0.000 2.046 34 L HA -0.246 4.095 4.340 0.002 0.000 0.208 34 L C 2.187 178.908 176.870 -0.248 0.000 1.077 34 L CA 1.234 55.992 54.840 -0.138 0.000 0.747 34 L CB -0.676 41.293 42.059 -0.151 0.000 0.896 34 L HN 0.275 nan 8.230 nan 0.000 0.432 35 L N -0.741 120.261 121.223 -0.369 0.000 2.093 35 L HA -0.216 4.125 4.340 0.002 0.000 0.208 35 L C 2.534 179.350 176.870 -0.090 0.000 1.085 35 L CA 1.040 55.658 54.840 -0.370 0.000 0.755 35 L CB -0.471 41.416 42.059 -0.287 0.000 0.904 35 L HN 0.265 nan 8.230 nan 0.000 0.435 36 L N -0.788 120.482 121.223 0.078 0.000 2.012 36 L HA -0.297 4.044 4.340 0.002 0.000 0.210 36 L C 2.772 179.759 176.870 0.195 0.000 1.073 36 L CA 1.433 56.432 54.840 0.265 0.000 0.748 36 L CB -0.717 41.536 42.059 0.324 0.000 0.891 36 L HN 0.401 nan 8.230 nan 0.000 0.431 37 C N -0.602 118.754 119.300 0.094 0.000 2.425 37 C HA -0.160 4.301 4.460 0.002 0.000 0.277 37 C C 2.777 177.778 174.990 0.018 0.000 1.280 37 C CA 1.043 60.102 59.018 0.069 0.000 1.744 37 C CB -0.624 27.127 27.740 0.018 0.000 1.989 37 C HN 0.526 nan 8.230 nan 0.000 0.491 38 E N -0.398 119.736 120.200 -0.111 0.000 2.122 38 E HA -0.068 4.283 4.350 0.002 0.000 0.190 38 E C 1.613 178.163 176.600 -0.084 0.000 0.977 38 E CA 1.260 57.549 56.400 -0.184 0.000 0.820 38 E CB -0.145 29.285 29.700 -0.449 0.000 0.770 38 E HN 0.796 nan 8.360 nan 0.000 0.462 39 H N -2.579 116.474 119.070 -0.028 0.000 2.750 39 H HA 0.250 4.807 4.556 0.001 0.000 0.263 39 H C 0.501 175.658 175.328 -0.285 0.000 0.964 39 H CA 0.309 56.250 56.048 -0.179 0.000 1.205 39 H CB 0.666 30.236 29.762 -0.319 0.000 1.454 39 H HN 0.124 nan 8.280 nan 0.000 0.503 40 H N -0.633 118.554 119.070 0.194 0.000 2.750 40 H HA 0.353 4.910 4.556 0.002 0.000 0.252 40 H C 1.428 176.674 175.328 -0.136 0.000 1.176 40 H CA 0.483 56.489 56.048 -0.071 0.000 0.987 40 H CB 0.720 30.526 29.762 0.072 0.000 1.810 40 H HN 0.332 nan 8.280 nan 0.000 0.630 41 A N 1.310 124.212 122.820 0.137 0.000 1.978 41 A HA -0.206 4.115 4.320 0.002 0.000 0.220 41 A C 2.019 179.691 177.584 0.148 0.000 1.170 41 A CA 1.504 53.644 52.037 0.171 0.000 0.636 41 A CB -0.671 18.446 19.000 0.195 0.000 0.810 41 A HN 0.538 nan 8.150 nan 0.000 0.448 42 H N -0.569 118.597 119.070 0.160 0.000 2.521 42 H HA -0.028 4.529 4.556 0.002 0.000 0.286 42 H C 1.206 176.625 175.328 0.151 0.000 1.034 42 H CA 1.610 57.741 56.048 0.138 0.000 1.278 42 H CB -0.940 28.891 29.762 0.115 0.000 1.386 42 H HN 0.543 nan 8.280 nan 0.000 0.567 43 T N -2.890 111.615 114.554 -0.081 0.000 3.145 43 T HA 0.373 4.724 4.350 0.002 0.000 0.281 43 T C 0.420 175.146 174.700 0.043 0.000 1.003 43 T CA -0.409 61.703 62.100 0.021 0.000 0.901 43 T CB -0.696 68.196 68.868 0.041 0.000 1.112 43 T HN 0.231 nan 8.240 nan 0.000 0.535 44 C N 0.458 119.794 119.300 0.061 0.000 2.668 44 C HA 0.958 5.419 4.460 0.002 0.000 0.355 44 C C -0.246 174.779 174.990 0.058 0.000 1.277 44 C CA -0.692 58.343 59.018 0.028 0.000 1.787 44 C CB 1.810 29.626 27.740 0.127 0.000 2.233 44 C HN 0.418 nan 8.230 nan 0.000 0.495 45 V N 1.315 121.224 119.914 -0.009 0.000 3.048 45 V HA 0.758 4.879 4.120 0.002 0.000 0.303 45 V C -1.088 175.050 176.094 0.072 0.000 1.214 45 V CA -0.337 61.976 62.300 0.022 0.000 0.984 45 V CB 2.295 34.098 31.823 -0.033 0.000 1.054 45 V HN 0.949 nan 8.190 nan 0.000 0.430 46 V N 3.180 123.137 119.914 0.072 0.000 2.815 46 V HA 1.034 5.155 4.120 0.002 0.000 0.314 46 V C 0.064 176.114 176.094 -0.073 0.000 1.064 46 V CA -0.312 62.025 62.300 0.063 0.000 0.952 46 V CB 1.661 33.533 31.823 0.082 0.000 1.020 46 V HN 1.625 nan 8.190 nan 0.000 0.439 47 A N 2.505 125.247 122.820 -0.131 0.000 2.271 47 A HA 0.750 5.071 4.320 0.002 0.000 0.317 47 A C -0.241 177.233 177.584 -0.183 0.000 1.245 47 A CA -0.459 51.444 52.037 -0.224 0.000 0.857 47 A CB 0.590 19.343 19.000 -0.413 0.000 1.175 47 A HN 1.047 nan 8.150 nan 0.000 0.512 48 E N 2.345 122.416 120.200 -0.214 0.000 2.222 48 E HA 0.508 4.859 4.350 0.002 0.000 0.267 48 E C 0.060 176.513 176.600 -0.245 0.000 0.884 48 E CA -0.551 55.709 56.400 -0.234 0.000 0.764 48 E CB 1.450 30.948 29.700 -0.337 0.000 1.169 48 E HN 0.747 nan 8.360 nan 0.000 0.413 49 S N 3.273 118.940 115.700 -0.056 0.000 2.600 49 S HA 0.169 4.639 4.470 0.002 0.000 0.265 49 S C -1.794 172.777 174.600 -0.048 0.000 1.325 49 S CA -0.913 57.171 58.200 -0.194 0.000 1.002 49 S CB 0.912 64.009 63.200 -0.172 0.000 0.921 49 S HN 0.447 nan 8.310 nan 0.000 0.554 50 P HA -0.037 nan 4.420 nan 0.000 0.217 50 P C 1.558 178.890 177.300 0.054 0.000 1.151 50 P CA 1.735 64.877 63.100 0.071 0.000 0.849 50 P CB -0.478 31.220 31.700 -0.003 0.000 0.787 51 G N -1.848 106.953 108.800 0.002 0.000 2.679 51 G HA2 0.141 4.101 3.960 0.002 0.000 0.212 51 G HA3 0.141 4.101 3.960 0.002 0.000 0.212 51 G C 1.065 175.973 174.900 0.013 0.000 1.137 51 G CA 0.605 45.705 45.100 -0.001 0.000 0.787 51 G HN 0.475 nan 8.290 nan 0.000 0.534 52 G N -0.914 107.907 108.800 0.036 0.000 2.134 52 G HA2 -0.230 3.731 3.960 0.002 0.000 0.209 52 G HA3 -0.230 3.731 3.960 0.002 0.000 0.209 52 G C 0.268 175.172 174.900 0.007 0.000 0.993 52 G CA 0.118 45.244 45.100 0.043 0.000 0.669 52 G HN 0.696 nan 8.290 nan 0.000 0.519 53 R N 0.367 120.860 120.500 -0.011 0.000 2.265 53 R HA 0.631 4.972 4.340 0.002 0.000 0.319 53 R C 0.182 176.470 176.300 -0.019 0.000 1.006 53 R CA -0.842 55.242 56.100 -0.027 0.000 0.880 53 R CB 0.308 30.583 30.300 -0.041 0.000 1.077 53 R HN 0.215 nan 8.270 nan 0.000 0.454 54 I N 4.918 125.461 120.570 -0.045 0.000 2.322 54 I HA 0.034 4.205 4.170 0.002 0.000 0.292 54 I C 0.047 176.113 176.117 -0.085 0.000 1.060 54 I CA 0.142 61.405 61.300 -0.061 0.000 1.309 54 I CB 1.191 39.150 38.000 -0.069 0.000 1.415 54 I HN 0.627 nan 8.210 nan 0.000 0.492 55 D N 4.776 125.105 120.400 -0.117 0.000 2.433 55 D HA 0.237 4.878 4.640 0.002 0.000 0.211 55 D C 0.527 176.717 176.300 -0.184 0.000 1.114 55 D CA 0.246 54.154 54.000 -0.153 0.000 0.837 55 D CB 1.301 42.003 40.800 -0.163 0.000 0.984 55 D HN 0.634 nan 8.370 nan 0.000 0.505 56 G N 0.320 109.010 108.800 -0.184 0.000 2.706 56 G HA2 0.515 4.476 3.960 0.002 0.000 0.297 56 G HA3 0.515 4.476 3.960 0.002 0.000 0.297 56 G C -1.903 173.013 174.900 0.027 0.000 1.403 56 G CA -0.628 44.391 45.100 -0.134 0.000 0.954 56 G HN -0.044 nan 8.290 nan 0.000 0.500 57 F N 1.688 121.562 119.950 -0.127 0.000 2.628 57 F HA 0.691 5.219 4.527 0.001 0.000 0.309 57 F C -1.588 174.176 175.800 -0.060 0.000 1.108 57 F CA -0.939 57.007 58.000 -0.090 0.000 0.971 57 F CB 2.161 41.105 39.000 -0.093 0.000 1.279 57 F HN 0.471 nan 8.300 nan 0.000 0.441 58 V N 4.238 123.703 119.914 -0.749 0.000 2.588 58 V HA 0.556 4.677 4.120 0.002 0.000 0.304 58 V C -0.776 174.639 176.094 -1.133 0.000 1.042 58 V CA -0.709 61.147 62.300 -0.740 0.000 0.877 58 V CB 1.935 33.569 31.823 -0.314 0.000 0.996 58 V HN 0.872 nan 8.190 nan 0.000 0.425 59 S N 3.312 118.495 115.700 -0.861 0.000 2.462 59 S HA 0.944 5.415 4.470 0.002 0.000 0.294 59 S C -0.276 174.318 174.600 -0.010 0.000 1.144 59 S CA -0.298 57.698 58.200 -0.340 0.000 1.088 59 S CB 1.892 65.066 63.200 -0.044 0.000 1.009 59 S HN 1.450 nan 8.310 nan 0.000 0.484 60 A N 1.839 124.713 122.820 0.090 0.000 2.612 60 A HA 0.863 5.184 4.320 0.002 0.000 0.293 60 A C -1.609 176.092 177.584 0.195 0.000 1.075 60 A CA -1.095 50.987 52.037 0.075 0.000 0.680 60 A CB 1.050 20.043 19.000 -0.012 0.000 1.279 60 A HN 1.609 nan 8.150 nan 0.000 0.411 61 Y N -1.363 119.008 120.300 0.118 0.000 2.592 61 Y HA 0.689 5.240 4.550 0.002 0.000 0.334 61 Y C -1.101 174.888 175.900 0.149 0.000 1.136 61 Y CA -1.366 56.788 58.100 0.090 0.000 1.042 61 Y CB 0.675 39.096 38.460 -0.065 0.000 1.325 61 Y HN 0.597 nan 8.280 nan 0.000 0.457 62 L N 3.456 124.874 121.223 0.324 0.000 2.426 62 L HA 0.236 4.577 4.340 0.002 0.000 0.271 62 L C 0.002 177.062 176.870 0.316 0.000 1.169 62 L CA -0.478 54.515 54.840 0.255 0.000 0.836 62 L CB 0.509 42.713 42.059 0.242 0.000 1.112 62 L HN 0.595 nan 8.230 nan 0.000 0.465 63 L N 4.674 126.023 121.223 0.209 0.000 2.360 63 L HA 0.107 4.448 4.340 0.002 0.000 0.276 63 L C -1.314 175.650 176.870 0.157 0.000 1.121 63 L CA -1.528 53.428 54.840 0.193 0.000 0.845 63 L CB 0.854 42.969 42.059 0.093 0.000 1.143 63 L HN 0.428 nan 8.230 nan 0.000 0.452 64 P HA -0.145 nan 4.420 nan 0.000 0.218 64 P C 1.337 178.676 177.300 0.065 0.000 1.148 64 P CA 1.214 64.373 63.100 0.098 0.000 0.822 64 P CB 0.140 31.880 31.700 0.067 0.000 0.784 65 T N -4.796 109.788 114.554 0.050 0.000 3.065 65 T HA 0.170 4.521 4.350 0.002 0.000 0.252 65 T C 0.927 175.646 174.700 0.032 0.000 1.099 65 T CA 0.030 62.148 62.100 0.031 0.000 1.063 65 T CB -0.144 68.732 68.868 0.014 0.000 0.948 65 T HN 0.005 nan 8.240 nan 0.000 0.506 66 R N 1.618 122.145 120.500 0.045 0.000 2.644 66 R HA 0.274 4.615 4.340 0.002 0.000 0.271 66 R C -2.360 173.984 176.300 0.074 0.000 1.687 66 R CA -1.582 54.545 56.100 0.044 0.000 1.655 66 R CB 1.351 31.664 30.300 0.023 0.000 1.285 66 R HN 0.154 nan 8.270 nan 0.000 0.643 67 P HA -0.145 nan 4.420 nan 0.000 0.230 67 P C 0.292 177.668 177.300 0.126 0.000 1.158 67 P CA 1.088 64.254 63.100 0.111 0.000 0.769 67 P CB 0.277 32.037 31.700 0.101 0.000 0.807 68 D N -0.604 119.863 120.400 0.113 0.000 2.328 68 D HA 0.003 4.644 4.640 0.002 0.000 0.226 68 D C 0.209 176.598 176.300 0.150 0.000 1.066 68 D CA -0.143 53.937 54.000 0.134 0.000 0.861 68 D CB -0.492 40.377 40.800 0.114 0.000 0.912 68 D HN -0.012 nan 8.370 nan 0.000 0.521 69 V N 1.349 121.342 119.914 0.133 0.000 2.398 69 V HA 0.291 4.411 4.120 0.002 0.000 0.286 69 V C -0.318 175.851 176.094 0.124 0.000 1.026 69 V CA -1.103 61.273 62.300 0.127 0.000 0.868 69 V CB 1.600 33.469 31.823 0.077 0.000 0.982 69 V HN 0.105 nan 8.190 nan 0.000 0.443 70 L N 5.811 127.110 121.223 0.127 0.000 2.264 70 L HA 0.579 4.920 4.340 0.002 0.000 0.289 70 L C -0.851 176.039 176.870 0.034 0.000 1.044 70 L CA 0.019 54.915 54.840 0.093 0.000 0.807 70 L CB 0.916 43.044 42.059 0.115 0.000 1.192 70 L HN 0.561 nan 8.230 nan 0.000 0.425 71 F N 5.677 125.483 119.950 -0.240 0.000 2.415 71 F HA 0.578 5.106 4.527 0.001 0.000 0.348 71 F C -0.605 175.005 175.800 -0.317 0.000 1.119 71 F CA -0.547 57.244 58.000 -0.348 0.000 1.069 71 F CB 1.255 39.919 39.000 -0.561 0.000 1.124 71 F HN 0.206 nan 8.300 nan 0.000 0.472 72 V N 8.161 127.575 119.914 -0.834 0.000 2.364 72 V HA 0.026 4.147 4.120 0.002 0.000 0.272 72 V C 0.008 175.782 176.094 -0.534 0.000 1.036 72 V CA -0.373 61.655 62.300 -0.453 0.000 0.880 72 V CB 1.014 32.729 31.823 -0.179 0.000 0.991 72 V HN 1.011 nan 8.190 nan 0.000 0.460 73 W N 4.382 125.531 121.300 -0.251 0.000 2.674 73 W HA 0.225 4.886 4.660 0.001 0.000 0.298 73 W C 0.528 177.094 176.519 0.077 0.000 1.115 73 W CA 0.578 57.963 57.345 0.067 0.000 1.532 73 W CB 0.253 29.906 29.460 0.321 0.000 1.142 73 W HN 0.457 nan 8.180 nan 0.000 0.528 74 Q N 0.444 120.332 119.800 0.145 0.000 2.375 74 Q HA 0.451 4.792 4.340 0.002 0.000 0.271 74 Q C -1.483 174.503 176.000 -0.025 0.000 1.074 74 Q CA -0.707 55.121 55.803 0.043 0.000 0.808 74 Q CB 3.277 31.981 28.738 -0.058 0.000 1.327 74 Q HN -0.286 nan 8.270 nan 0.000 0.441 75 V N 1.477 121.407 119.914 0.027 0.000 2.326 75 V HA 0.605 4.726 4.120 0.002 0.000 0.281 75 V C -0.648 175.450 176.094 0.006 0.000 1.015 75 V CA -0.610 61.681 62.300 -0.016 0.000 0.823 75 V CB 1.224 33.054 31.823 0.013 0.000 1.009 75 V HN 0.805 nan 8.190 nan 0.000 0.436 76 A N 4.980 127.809 122.820 0.014 0.000 2.271 76 A HA 0.852 5.172 4.320 0.002 0.000 0.317 76 A C -0.713 176.866 177.584 -0.009 0.000 1.245 76 A CA -0.498 51.554 52.037 0.025 0.000 0.857 76 A CB 1.319 20.365 19.000 0.076 0.000 1.175 76 A HN 0.656 nan 8.150 nan 0.000 0.512 77 V N 4.511 124.407 119.914 -0.030 0.000 2.409 77 V HA 0.209 4.330 4.120 0.002 0.000 0.290 77 V C 0.100 176.181 176.094 -0.023 0.000 1.017 77 V CA -0.667 61.605 62.300 -0.047 0.000 0.841 77 V CB 1.204 32.991 31.823 -0.060 0.000 1.003 77 V HN 0.996 nan 8.190 nan 0.000 0.426 78 H N 3.127 122.143 119.070 -0.090 0.000 2.948 78 H HA 0.009 4.566 4.556 0.001 0.000 0.351 78 H C 1.540 176.848 175.328 -0.032 0.000 1.079 78 H CA 0.972 56.984 56.048 -0.060 0.000 1.407 78 H CB 1.537 31.262 29.762 -0.062 0.000 1.373 78 H HN 0.816 nan 8.280 nan 0.000 0.605 79 S N 4.460 120.019 115.700 -0.235 0.000 2.402 79 S HA -0.251 4.220 4.470 0.002 0.000 0.233 79 S C 1.811 176.505 174.600 0.156 0.000 1.030 79 S CA 1.370 59.549 58.200 -0.034 0.000 1.003 79 S CB -0.237 62.899 63.200 -0.106 0.000 0.813 79 S HN 0.820 nan 8.310 nan 0.000 0.477 80 R N 1.418 122.160 120.500 0.404 0.000 2.307 80 R HA 0.327 4.668 4.340 0.002 0.000 0.199 80 R C 1.549 177.972 176.300 0.205 0.000 1.000 80 R CA 0.870 57.115 56.100 0.241 0.000 1.023 80 R CB -0.321 30.071 30.300 0.153 0.000 0.908 80 R HN 0.433 nan 8.270 nan 0.000 0.473 81 A N 1.150 124.089 122.820 0.197 0.000 2.503 81 A HA 0.283 4.604 4.320 0.002 0.000 0.263 81 A C -0.158 177.573 177.584 0.245 0.000 1.258 81 A CA -0.641 51.503 52.037 0.178 0.000 0.936 81 A CB 0.136 19.095 19.000 -0.069 0.000 1.070 81 A HN 0.002 nan 8.150 nan 0.000 0.522 82 R N -0.301 120.307 120.500 0.180 0.000 2.698 82 R HA 0.301 4.642 4.340 0.002 0.000 0.266 82 R C 1.283 177.660 176.300 0.129 0.000 1.026 82 R CA 0.718 56.891 56.100 0.122 0.000 1.102 82 R CB -0.461 29.878 30.300 0.065 0.000 0.978 82 R HN 1.004 nan 8.270 nan 0.000 0.436 83 G N 1.200 110.025 108.800 0.043 0.000 2.141 83 G HA2 -0.251 3.710 3.960 0.002 0.000 0.242 83 G HA3 -0.251 3.710 3.960 0.002 0.000 0.242 83 G C 0.419 175.220 174.900 -0.166 0.000 0.982 83 G CA 0.273 45.334 45.100 -0.064 0.000 0.662 83 G HN 0.743 nan 8.290 nan 0.000 0.527 84 H N -0.763 118.323 119.070 0.027 0.000 2.755 84 H HA 0.231 4.788 4.556 0.002 0.000 0.273 84 H C 1.605 176.935 175.328 0.003 0.000 1.055 84 H CA 0.149 56.223 56.048 0.042 0.000 1.191 84 H CB 0.694 30.523 29.762 0.111 0.000 1.536 84 H HN 0.335 nan 8.280 nan 0.000 0.529 85 R N 0.993 121.530 120.500 0.062 0.000 3.405 85 R HA -0.178 4.163 4.340 0.002 0.000 0.258 85 R C 1.047 177.340 176.300 -0.012 0.000 1.030 85 R CA -0.059 56.044 56.100 0.005 0.000 0.691 85 R CB -2.068 28.227 30.300 -0.007 0.000 1.093 85 R HN 0.364 nan 8.270 nan 0.000 0.448 86 L N -2.210 119.002 121.223 -0.018 0.000 2.083 86 L HA -0.142 4.199 4.340 0.002 0.000 0.209 86 L C 2.484 179.290 176.870 -0.107 0.000 1.083 86 L CA 1.841 56.631 54.840 -0.085 0.000 0.752 86 L CB -0.484 41.465 42.059 -0.183 0.000 0.899 86 L HN 0.668 nan 8.230 nan 0.000 0.433 87 G N 0.407 109.141 108.800 -0.110 0.000 2.459 87 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 87 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 87 G C 1.607 176.397 174.900 -0.182 0.000 1.183 87 G CA 0.537 45.548 45.100 -0.149 0.000 0.776 87 G HN 0.300 nan 8.290 nan 0.000 0.552 88 R N 1.431 121.830 120.500 -0.169 0.000 2.091 88 R HA 0.094 4.435 4.340 0.002 0.000 0.238 88 R C 1.884 178.120 176.300 -0.107 0.000 1.136 88 R CA 0.988 56.991 56.100 -0.162 0.000 0.959 88 R CB -1.574 28.648 30.300 -0.129 0.000 0.856 88 R HN 0.357 nan 8.270 nan 0.000 0.437 92 G N 0.165 108.929 108.800 -0.060 0.000 2.476 92 G HA2 -0.316 3.645 3.960 0.002 0.000 0.218 92 G HA3 -0.316 3.645 3.960 0.002 0.000 0.218 92 G C 1.249 176.138 174.900 -0.018 0.000 1.164 92 G CA 1.493 46.559 45.100 -0.056 0.000 0.768 92 G HN 0.457 nan 8.290 nan 0.000 0.560 93 H N 0.804 119.839 119.070 -0.058 0.000 2.319 93 H HA -0.043 4.514 4.556 0.001 0.000 0.299 93 H C 2.664 177.975 175.328 -0.028 0.000 1.092 93 H CA 1.716 57.743 56.048 -0.035 0.000 1.302 93 H CB -0.077 29.672 29.762 -0.021 0.000 1.373 93 H HN 0.380 nan 8.280 nan 0.000 0.497 94 I N 0.489 121.114 120.570 0.093 0.000 2.252 94 I HA -0.279 3.892 4.170 0.002 0.000 0.245 94 I C 2.700 178.803 176.117 -0.023 0.000 1.102 94 I CA 0.695 62.022 61.300 0.045 0.000 1.385 94 I CB -0.233 37.797 38.000 0.050 0.000 1.064 94 I HN 0.180 nan 8.210 nan 0.000 0.414 95 L N 0.311 121.504 121.223 -0.050 0.000 2.191 95 L HA -0.196 4.145 4.340 0.002 0.000 0.212 95 L C 1.937 178.735 176.870 -0.121 0.000 1.103 95 L CA 1.361 56.145 54.840 -0.094 0.000 0.769 95 L CB -0.400 41.557 42.059 -0.170 0.000 0.908 95 L HN 0.263 nan 8.230 nan 0.000 0.438 96 E N -0.645 119.473 120.200 -0.135 0.000 2.489 96 E HA 0.039 4.390 4.350 0.002 0.000 0.193 96 E C 0.275 176.789 176.600 -0.143 0.000 1.057 96 E CA -0.192 56.121 56.400 -0.145 0.000 0.866 96 E CB 0.272 29.882 29.700 -0.150 0.000 0.916 96 E HN 0.375 nan 8.360 nan 0.000 0.500 97 R N 0.992 121.415 120.500 -0.129 0.000 2.641 97 R HA 0.059 4.400 4.340 0.002 0.000 0.269 97 R C 1.202 177.469 176.300 -0.055 0.000 1.074 97 R CA -0.042 56.004 56.100 -0.090 0.000 1.133 97 R CB 0.486 30.761 30.300 -0.041 0.000 1.029 97 R HN 0.141 nan 8.270 nan 0.000 0.488 98 Q N 1.526 121.299 119.800 -0.044 0.000 2.135 98 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 98 Q C 0.851 176.832 176.000 -0.033 0.000 0.981 98 Q CA 1.889 57.663 55.803 -0.047 0.000 0.856 98 Q CB 0.208 28.926 28.738 -0.033 0.000 0.902 98 Q HN 0.531 nan 8.270 nan 0.000 0.425 99 E N -0.855 119.356 120.200 0.019 0.000 2.209 99 E HA -0.160 4.191 4.350 0.002 0.000 0.196 99 E C 1.323 177.965 176.600 0.070 0.000 0.993 99 E CA 1.163 57.606 56.400 0.071 0.000 0.819 99 E CB -0.013 29.782 29.700 0.159 0.000 0.745 99 E HN 0.319 nan 8.360 nan 0.000 0.477 100 C N 0.863 120.185 119.300 0.036 0.000 2.780 100 C HA 0.210 4.671 4.460 0.002 0.000 0.287 100 C C 1.992 176.987 174.990 0.008 0.000 1.288 100 C CA -0.570 58.477 59.018 0.048 0.000 1.713 100 C CB -1.042 26.723 27.740 0.042 0.000 1.955 100 C HN 0.461 nan 8.230 nan 0.000 0.613 101 R N 1.007 121.463 120.500 -0.073 0.000 2.117 101 R HA -0.177 4.164 4.340 0.002 0.000 0.243 101 R C 1.021 177.257 176.300 -0.107 0.000 1.143 101 R CA 1.890 57.897 56.100 -0.156 0.000 0.968 101 R CB -0.719 29.404 30.300 -0.296 0.000 0.863 101 R HN 0.623 nan 8.270 nan 0.000 0.444 102 H N -0.099 119.006 119.070 0.058 0.000 2.551 102 H HA 0.264 4.821 4.556 0.001 0.000 0.271 102 H C -0.236 175.145 175.328 0.087 0.000 0.984 102 H CA -0.625 55.461 56.048 0.064 0.000 1.164 102 H CB 0.769 30.565 29.762 0.058 0.000 1.437 102 H HN -0.088 nan 8.280 nan 0.000 0.550 103 V N 1.964 122.003 119.914 0.208 0.000 2.585 103 V HA -0.050 4.071 4.120 0.002 0.000 0.296 103 V C 1.362 177.607 176.094 0.253 0.000 1.035 103 V CA 0.683 63.116 62.300 0.221 0.000 1.084 103 V CB 1.330 33.295 31.823 0.236 0.000 0.953 103 V HN 0.503 nan 8.190 nan 0.000 0.483 104 R N 2.633 123.200 120.500 0.111 0.000 2.316 104 R HA 0.234 4.575 4.340 0.002 0.000 0.201 104 R C 0.007 175.861 176.300 -0.744 0.000 0.888 104 R CA -0.002 56.003 56.100 -0.158 0.000 1.041 104 R CB 0.445 30.666 30.300 -0.131 0.000 1.115 104 R HN 0.866 nan 8.270 nan 0.000 0.559 105 H N -0.626 118.301 119.070 -0.239 0.000 2.961 105 H HA 0.415 4.972 4.556 0.001 0.000 0.371 105 H C -1.772 173.475 175.328 -0.134 0.000 1.190 105 H CA -0.647 55.173 56.048 -0.380 0.000 1.138 105 H CB 2.574 32.208 29.762 -0.214 0.000 1.816 105 H HN -0.001 nan 8.280 nan 0.000 0.551 106 L N 1.419 122.648 121.223 0.011 0.000 2.362 106 L HA 0.518 4.859 4.340 0.002 0.000 0.275 106 L C -0.987 175.860 176.870 -0.037 0.000 0.998 106 L CA -0.362 54.538 54.840 0.101 0.000 0.820 106 L CB 1.469 43.693 42.059 0.275 0.000 1.270 106 L HN 0.668 nan 8.230 nan 0.000 0.415 107 E N 2.468 122.602 120.200 -0.111 0.000 2.256 107 E HA 0.615 4.966 4.350 0.002 0.000 0.267 107 E C -1.312 174.965 176.600 -0.538 0.000 0.892 107 E CA -0.561 55.708 56.400 -0.217 0.000 0.775 107 E CB 2.532 32.223 29.700 -0.014 0.000 1.207 107 E HN 0.590 nan 8.360 nan 0.000 0.420 108 T N 0.165 114.346 114.554 -0.622 0.000 2.718 108 T HA 0.409 4.760 4.350 0.002 0.000 0.306 108 T C -1.533 172.880 174.700 -0.477 0.000 1.485 108 T CA -0.515 61.087 62.100 -0.831 0.000 0.997 108 T CB 1.567 69.843 68.868 -0.987 0.000 1.504 108 T HN 0.571 nan 8.240 nan 0.000 0.497 109 T N -0.599 113.788 114.554 -0.279 0.000 2.908 109 T HA 0.824 5.175 4.350 0.002 0.000 0.290 109 T C -0.498 174.181 174.700 -0.035 0.000 1.034 109 T CA -0.518 61.524 62.100 -0.097 0.000 1.010 109 T CB 1.229 70.166 68.868 0.115 0.000 1.068 109 T HN 1.148 nan 8.240 nan 0.000 0.481 110 V N -0.863 119.058 119.914 0.011 0.000 2.841 110 V HA 0.954 5.075 4.120 0.002 0.000 0.310 110 V C 0.493 176.650 176.094 0.105 0.000 1.090 110 V CA -0.768 61.563 62.300 0.052 0.000 0.930 110 V CB 1.267 33.098 31.823 0.014 0.000 1.014 110 V HN 1.316 nan 8.190 nan 0.000 0.425 111 G N 2.235 111.104 108.800 0.116 0.000 2.616 111 G HA2 0.529 4.490 3.960 0.002 0.000 0.268 111 G HA3 0.529 4.490 3.960 0.002 0.000 0.268 111 G C -1.128 173.819 174.900 0.080 0.000 1.213 111 G CA -0.811 44.357 45.100 0.114 0.000 0.926 111 G HN 0.661 nan 8.290 nan 0.000 0.523 112 P HA -0.105 nan 4.420 nan 0.000 0.216 112 P C 0.565 177.890 177.300 0.041 0.000 1.153 112 P CA 1.335 64.468 63.100 0.055 0.000 0.858 112 P CB 0.276 32.006 31.700 0.050 0.000 0.789 113 D N -1.578 118.843 120.400 0.034 0.000 2.369 113 D HA 0.025 4.666 4.640 0.002 0.000 0.211 113 D C 0.307 176.625 176.300 0.030 0.000 1.077 113 D CA 0.103 54.118 54.000 0.026 0.000 0.842 113 D CB -0.483 40.327 40.800 0.016 0.000 0.947 113 D HN 0.185 nan 8.370 nan 0.000 0.509 114 N N 2.404 121.127 118.700 0.040 0.000 3.178 114 N HA -0.001 4.740 4.740 0.002 0.000 0.300 114 N C 1.257 176.798 175.510 0.051 0.000 1.242 114 N CA 0.083 53.161 53.050 0.047 0.000 1.192 114 N CB 0.863 39.388 38.487 0.062 0.000 1.463 114 N HN 0.152 nan 8.380 nan 0.000 0.539 115 Q N 0.692 120.516 119.800 0.039 0.000 2.079 115 Q HA -0.058 4.283 4.340 0.002 0.000 0.200 115 Q C 1.966 177.991 176.000 0.042 0.000 0.974 115 Q CA 0.895 56.721 55.803 0.039 0.000 0.840 115 Q CB -0.297 28.458 28.738 0.027 0.000 0.898 115 Q HN 0.558 nan 8.270 nan 0.000 0.430 116 A N 0.681 123.521 122.820 0.033 0.000 1.933 116 A HA -0.178 4.143 4.320 0.002 0.000 0.218 116 A C 2.383 179.991 177.584 0.039 0.000 1.175 116 A CA 1.977 54.029 52.037 0.025 0.000 0.628 116 A CB -0.657 18.350 19.000 0.012 0.000 0.814 116 A HN 0.368 nan 8.150 nan 0.000 0.444 117 S N -0.597 115.147 115.700 0.073 0.000 2.368 117 S HA -0.170 4.300 4.470 0.002 0.000 0.224 117 S C 2.144 176.882 174.600 0.231 0.000 1.029 117 S CA 1.286 59.569 58.200 0.139 0.000 0.988 117 S CB -0.365 62.953 63.200 0.196 0.000 0.838 117 S HN 0.607 nan 8.310 nan 0.000 0.462 118 R N 0.420 121.023 120.500 0.172 0.000 2.117 118 R HA -0.017 4.323 4.340 0.002 0.000 0.243 118 R C 2.725 179.108 176.300 0.138 0.000 1.143 118 R CA 1.666 57.866 56.100 0.167 0.000 0.968 118 R CB -0.272 30.083 30.300 0.092 0.000 0.863 118 R HN 0.408 nan 8.270 nan 0.000 0.444 119 R N -0.478 120.068 120.500 0.076 0.000 2.092 119 R HA -0.046 4.295 4.340 0.002 0.000 0.231 119 R C 2.232 178.535 176.300 0.004 0.000 1.119 119 R CA 1.598 57.720 56.100 0.038 0.000 0.970 119 R CB -0.263 30.046 30.300 0.015 0.000 0.864 119 R HN 0.215 nan 8.270 nan 0.000 0.440 120 T N 0.929 115.457 114.554 -0.043 0.000 2.635 120 T HA -0.164 4.187 4.350 0.002 0.000 0.267 120 T C 1.491 176.047 174.700 -0.239 0.000 1.040 120 T CA 1.659 63.641 62.100 -0.196 0.000 1.156 120 T CB -0.338 68.323 68.868 -0.346 0.000 0.863 120 T HN 0.115 nan 8.240 nan 0.000 0.430 121 F N 1.566 121.510 119.950 -0.010 0.000 2.186 121 F HA 0.072 4.600 4.527 0.001 0.000 0.299 121 F C 2.678 178.486 175.800 0.012 0.000 1.090 121 F CA 0.657 58.655 58.000 -0.003 0.000 1.307 121 F CB -0.888 38.103 39.000 -0.015 0.000 1.019 121 F HN 0.124 nan 8.300 nan 0.000 0.489 122 A N 0.483 123.394 122.820 0.152 0.000 1.908 122 A HA -0.111 4.210 4.320 0.002 0.000 0.218 122 A C 2.575 180.190 177.584 0.053 0.000 1.181 122 A CA 1.922 54.015 52.037 0.094 0.000 0.627 122 A CB -1.608 17.434 19.000 0.071 0.000 0.818 122 A HN 0.408 nan 8.150 nan 0.000 0.445 123 G N -0.549 108.261 108.800 0.016 0.000 2.418 123 G HA2 -0.104 3.857 3.960 0.002 0.000 0.217 123 G HA3 -0.104 3.857 3.960 0.002 0.000 0.217 123 G C 1.426 176.318 174.900 -0.014 0.000 1.158 123 G CA 1.106 46.200 45.100 -0.010 0.000 0.771 123 G HN 0.357 nan 8.290 nan 0.000 0.545 124 L N 1.367 122.578 121.223 -0.021 0.000 2.042 124 L HA 0.020 4.361 4.340 0.002 0.000 0.210 124 L C 3.226 180.123 176.870 0.045 0.000 1.076 124 L CA 1.909 56.740 54.840 -0.015 0.000 0.749 124 L CB -0.827 41.223 42.059 -0.015 0.000 0.893 124 L HN 0.281 nan 8.230 nan 0.000 0.432 125 A N -0.983 121.902 122.820 0.108 0.000 1.877 125 A HA -0.103 4.218 4.320 0.002 0.000 0.216 125 A C 2.387 180.005 177.584 0.055 0.000 1.186 125 A CA 1.642 53.762 52.037 0.139 0.000 0.620 125 A CB -1.445 17.627 19.000 0.121 0.000 0.822 125 A HN 0.470 nan 8.150 nan 0.000 0.443 126 G N -0.331 108.484 108.800 0.025 0.000 2.440 126 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 126 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 126 G C 1.360 176.253 174.900 -0.012 0.000 1.154 126 G CA 0.985 46.084 45.100 -0.001 0.000 0.767 126 G HN 0.677 nan 8.290 nan 0.000 0.552 127 E N -0.032 120.158 120.200 -0.017 0.000 2.209 127 E HA -0.091 4.260 4.350 0.002 0.000 0.196 127 E C 2.231 178.807 176.600 -0.040 0.000 0.993 127 E CA 0.588 56.967 56.400 -0.034 0.000 0.819 127 E CB -0.041 29.627 29.700 -0.053 0.000 0.745 127 E HN 0.345 nan 8.360 nan 0.000 0.477 128 R N -0.698 119.787 120.500 -0.024 0.000 2.432 128 R HA 0.130 4.471 4.340 0.002 0.000 0.260 128 R C 0.673 176.990 176.300 0.028 0.000 0.935 128 R CA 0.348 56.443 56.100 -0.009 0.000 1.080 128 R CB 1.008 31.291 30.300 -0.027 0.000 1.155 128 R HN 0.149 nan 8.270 nan 0.000 0.531 129 G N 1.157 109.945 108.800 -0.020 0.000 2.305 129 G HA2 -0.317 3.644 3.960 0.002 0.000 0.287 129 G HA3 -0.317 3.644 3.960 0.002 0.000 0.287 129 G C 0.014 174.817 174.900 -0.162 0.000 1.036 129 G CA 0.444 45.495 45.100 -0.080 0.000 0.887 129 G HN 0.469 nan 8.290 nan 0.000 0.505 130 A N -0.042 122.709 122.820 -0.114 0.000 2.294 130 A HA 0.835 5.156 4.320 0.002 0.000 0.330 130 A C 0.097 177.507 177.584 -0.290 0.000 1.133 130 A CA -0.694 51.244 52.037 -0.164 0.000 0.836 130 A CB 0.910 19.944 19.000 0.056 0.000 1.190 130 A HN 0.448 nan 8.150 nan 0.000 0.492 131 H N -0.155 118.921 119.070 0.009 0.000 2.533 131 H HA 0.520 5.077 4.556 0.002 0.000 0.343 131 H C -0.871 174.461 175.328 0.006 0.000 1.160 131 H CA -0.464 55.591 56.048 0.012 0.000 1.218 131 H CB 1.670 31.433 29.762 0.003 0.000 1.566 131 H HN 0.330 nan 8.280 nan 0.000 0.522 132 V N 2.306 122.305 119.914 0.141 0.000 2.459 132 V HA 0.296 4.416 4.120 0.002 0.000 0.295 132 V C 0.246 176.364 176.094 0.040 0.000 1.029 132 V CA -0.589 61.753 62.300 0.071 0.000 0.874 132 V CB 1.417 33.282 31.823 0.071 0.000 0.985 132 V HN 0.879 nan 8.190 nan 0.000 0.438 133 S N 3.408 119.106 115.700 -0.003 0.000 2.568 133 S HA 0.799 5.270 4.470 0.002 0.000 0.293 133 S C -1.008 173.556 174.600 -0.059 0.000 1.089 133 S CA -0.688 57.495 58.200 -0.028 0.000 0.945 133 S CB 2.457 65.633 63.200 -0.039 0.000 1.077 133 S HN 0.814 nan 8.310 nan 0.000 0.485 134 E N 0.846 121.014 120.200 -0.052 0.000 2.275 134 E HA 0.432 4.783 4.350 0.002 0.000 0.270 134 E C -1.541 175.028 176.600 -0.052 0.000 0.882 134 E CA -0.598 55.764 56.400 -0.063 0.000 0.758 134 E CB 1.299 30.978 29.700 -0.035 0.000 1.195 134 E HN 0.639 nan 8.360 nan 0.000 0.419 135 Q N 3.231 122.991 119.800 -0.067 0.000 2.389 135 Q HA 0.422 4.763 4.340 0.002 0.000 0.277 135 Q C -2.481 173.527 176.000 0.014 0.000 1.082 135 Q CA -2.199 53.585 55.803 -0.031 0.000 0.810 135 Q CB 1.843 30.551 28.738 -0.049 0.000 1.374 135 Q HN 0.526 nan 8.270 nan 0.000 0.422 136 P HA 0.035 nan 4.420 nan 0.000 0.266 136 P C -0.440 176.976 177.300 0.193 0.000 1.193 136 P CA 0.289 63.453 63.100 0.107 0.000 0.770 136 P CB 0.574 32.326 31.700 0.086 0.000 0.836 137 F N 1.025 120.957 119.950 -0.029 0.000 1.837 137 F HA 0.332 4.860 4.527 0.001 0.000 0.229 137 F C -0.678 175.145 175.800 0.037 0.000 1.246 137 F CA -0.157 57.777 58.000 -0.109 0.000 1.302 137 F CB 0.197 39.020 39.000 -0.295 0.000 1.918 137 F HN -0.050 nan 8.300 nan 0.000 0.224 138 F N 3.631 123.526 119.950 -0.093 0.000 2.405 138 F HA 0.389 4.917 4.527 0.001 0.000 0.355 138 F C 0.103 175.939 175.800 0.060 0.000 1.121 138 F CA -1.640 56.214 58.000 -0.244 0.000 1.112 138 F CB 0.236 39.015 39.000 -0.369 0.000 1.126 138 F HN 0.152 nan 8.300 nan 0.000 0.481 139 D N 1.612 122.143 120.400 0.219 0.000 2.650 139 D HA 0.295 4.936 4.640 0.002 0.000 0.255 139 D C 1.224 177.698 176.300 0.289 0.000 1.135 139 D CA -0.793 53.356 54.000 0.248 0.000 1.099 139 D CB 0.603 41.488 40.800 0.141 0.000 1.273 139 D HN 0.338 nan 8.370 nan 0.000 0.628 140 R N -0.741 119.892 120.500 0.221 0.000 2.103 140 R HA -0.263 4.078 4.340 0.002 0.000 0.242 140 R C 2.040 178.424 176.300 0.140 0.000 1.142 140 R CA 2.185 58.404 56.100 0.198 0.000 0.960 140 R CB -0.196 30.173 30.300 0.115 0.000 0.858 140 R HN 0.513 nan 8.270 nan 0.000 0.439 141 Q N 0.179 120.021 119.800 0.069 0.000 2.020 141 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 141 Q C 1.899 177.859 176.000 -0.066 0.000 0.982 141 Q CA 2.297 58.104 55.803 0.006 0.000 0.838 141 Q CB -0.390 28.343 28.738 -0.008 0.000 0.899 141 Q HN 0.420 nan 8.270 nan 0.000 0.423 142 A N -0.553 122.180 122.820 -0.145 0.000 1.986 142 A HA -0.154 4.167 4.320 0.002 0.000 0.220 142 A C 1.592 178.867 177.584 -0.515 0.000 1.171 142 A CA 1.504 53.304 52.037 -0.396 0.000 0.640 142 A CB -0.834 17.817 19.000 -0.581 0.000 0.811 142 A HN 0.520 nan 8.150 nan 0.000 0.451 143 F N -0.576 119.269 119.950 -0.174 0.000 2.797 143 F HA 0.330 4.858 4.527 0.001 0.000 0.302 143 F C 1.824 177.567 175.800 -0.095 0.000 1.130 143 F CA 0.387 58.293 58.000 -0.157 0.000 1.387 143 F CB -0.256 38.678 39.000 -0.110 0.000 1.107 143 F HN 0.331 nan 8.300 nan 0.000 0.577 144 G N 0.503 109.334 108.800 0.051 0.000 2.249 144 G HA2 -0.094 3.867 3.960 0.002 0.000 0.273 144 G HA3 -0.094 3.867 3.960 0.002 0.000 0.273 144 G C 1.252 176.187 174.900 0.059 0.000 1.036 144 G CA 0.300 45.418 45.100 0.029 0.000 0.824 144 G HN 1.163 nan 8.290 nan 0.000 0.504 145 G N -2.205 106.648 108.800 0.090 0.000 2.143 145 G HA2 0.172 4.133 3.960 0.002 0.000 0.249 145 G HA3 0.172 4.133 3.960 0.002 0.000 0.249 145 G C 0.849 175.790 174.900 0.068 0.000 0.981 145 G CA 1.118 46.260 45.100 0.070 0.000 0.665 145 G HN 2.300 nan 8.290 nan 0.000 0.528 146 A N -0.247 122.630 122.820 0.096 0.000 2.346 146 A HA 0.525 4.846 4.320 0.002 0.000 0.252 146 A C 0.591 178.191 177.584 0.027 0.000 1.089 146 A CA 0.475 52.553 52.037 0.068 0.000 0.797 146 A CB 0.346 19.408 19.000 0.103 0.000 1.047 146 A HN 0.374 nan 8.150 nan 0.000 0.494 147 D N 0.768 121.176 120.400 0.013 0.000 2.545 147 D HA 0.148 4.789 4.640 0.002 0.000 0.227 147 D C -0.488 175.782 176.300 -0.050 0.000 1.150 147 D CA 0.715 54.705 54.000 -0.017 0.000 1.046 147 D CB -0.625 40.168 40.800 -0.012 0.000 1.098 147 D HN 0.487 nan 8.370 nan 0.000 0.502 148 H N 2.045 120.958 119.070 -0.261 0.000 2.865 148 H HA 0.207 4.764 4.556 0.001 0.000 0.362 148 H C -0.797 174.276 175.328 -0.426 0.000 1.114 148 H CA -0.620 55.163 56.048 -0.442 0.000 1.208 148 H CB 1.469 30.705 29.762 -0.878 0.000 1.727 148 H HN 0.172 nan 8.280 nan 0.000 0.534 149 D N 2.067 122.329 120.400 -0.231 0.000 2.378 149 D HA 0.008 4.649 4.640 0.002 0.000 0.238 149 D C -0.068 176.302 176.300 0.116 0.000 1.180 149 D CA 0.343 54.317 54.000 -0.043 0.000 0.895 149 D CB 0.690 41.461 40.800 -0.048 0.000 1.192 149 D HN 0.435 nan 8.370 nan 0.000 0.438 150 D N 1.306 121.810 120.400 0.174 0.000 2.449 150 D HA 0.063 4.704 4.640 0.002 0.000 0.236 150 D C 0.622 177.142 176.300 0.367 0.000 1.149 150 D CA 0.476 54.669 54.000 0.322 0.000 0.878 150 D CB 0.760 41.693 40.800 0.223 0.000 1.198 150 D HN 0.177 nan 8.370 nan 0.000 0.446 154 L N 4.848 125.877 121.223 -0.323 0.000 2.296 154 L HA 0.743 5.083 4.340 0.002 0.000 0.286 154 L C -0.503 176.198 176.870 -0.281 0.000 1.023 154 L CA 0.044 54.721 54.840 -0.270 0.000 0.812 154 L CB 1.234 43.111 42.059 -0.303 0.000 1.223 154 L HN 0.781 nan 8.230 nan 0.000 0.421 155 R N 5.154 125.540 120.500 -0.189 0.000 2.502 155 R HA 0.708 5.049 4.340 0.002 0.000 0.300 155 R C -1.623 174.637 176.300 -0.067 0.000 0.984 155 R CA -0.491 55.518 56.100 -0.152 0.000 0.882 155 R CB 1.101 31.295 30.300 -0.176 0.000 1.180 155 R HN 0.707 nan 8.270 nan 0.000 0.444 156 I N 3.489 124.034 120.570 -0.042 0.000 2.530 156 I HA 0.766 4.937 4.170 0.002 0.000 0.297 156 I C 0.338 176.324 176.117 -0.219 0.000 1.011 156 I CA -0.374 60.909 61.300 -0.029 0.000 1.107 156 I CB 2.318 40.375 38.000 0.094 0.000 1.285 156 I HN 0.898 nan 8.210 nan 0.000 0.436 157 G N 5.515 114.148 108.800 -0.278 0.000 2.369 157 G HA2 0.104 4.065 3.960 0.002 0.000 0.295 157 G HA3 0.104 4.065 3.960 0.002 0.000 0.295 157 G C -3.347 171.410 174.900 -0.239 0.000 1.298 157 G CA -0.982 43.750 45.100 -0.614 0.000 0.940 157 G HN 0.350 nan 8.290 nan 0.000 0.536 158 P HA 0.518 nan 4.420 nan 0.000 0.271 158 P C -0.470 176.594 177.300 -0.394 0.000 1.218 158 P CA -0.075 62.663 63.100 -0.604 0.000 0.780 158 P CB 0.450 31.972 31.700 -0.298 0.000 0.901 159 F N 0.000 119.822 119.950 -0.214 0.000 2.286 159 F HA 0.000 4.528 4.527 0.001 0.000 0.279 159 F CA 0.000 57.928 58.000 -0.121 0.000 1.383 159 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574