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 3opq_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVQVGVIXGS KSDWSTXKEC CDILDNLGIG YECEVVSAHR TPDKXFDYAE DATA SEQUENCE TAKERGLKVI IAGAGGAAHL PGXVAAKTTL PVLGVPVKSS TLNGQDSLLS DATA SEQUENCE IVQXPAGIPV ATFAIGXAGA KNAALFAASI LQHTDINIAK ALAEFRAEQT DATA SEQUENCE RFVLENPDPR E 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 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 V N 2.958 122.868 119.914 -0.006 0.000 2.304 3 V HA 0.372 4.492 4.120 0.000 0.000 0.262 3 V C 0.719 176.829 176.094 0.026 0.000 1.061 3 V CA -0.087 62.217 62.300 0.006 0.000 0.872 3 V CB 0.147 31.962 31.823 -0.013 0.000 1.077 3 V HN 0.943 nan 8.190 nan 0.000 0.480 4 Q N 2.606 122.436 119.800 0.049 0.000 2.378 4 Q HA 0.241 4.581 4.340 0.000 0.000 0.229 4 Q C -0.030 176.011 176.000 0.069 0.000 0.882 4 Q CA 0.354 56.185 55.803 0.047 0.000 0.936 4 Q CB 1.575 30.337 28.738 0.040 0.000 1.092 4 Q HN 0.610 nan 8.270 nan 0.000 0.535 5 V N 0.569 120.548 119.914 0.109 0.000 2.487 5 V HA 0.553 4.673 4.120 0.000 0.000 0.298 5 V C 0.001 176.200 176.094 0.176 0.000 1.028 5 V CA -0.949 61.427 62.300 0.126 0.000 0.860 5 V CB 1.612 33.504 31.823 0.115 0.000 0.991 5 V HN 0.158 nan 8.190 nan 0.000 0.427 6 G N 3.198 112.106 108.800 0.181 0.000 2.319 6 G HA2 0.547 4.507 3.960 0.000 0.000 0.308 6 G HA3 0.547 4.507 3.960 0.000 0.000 0.308 6 G C -0.779 174.241 174.900 0.200 0.000 1.117 6 G CA -0.321 44.934 45.100 0.258 0.000 0.903 6 G HN 0.544 nan 8.290 nan 0.000 0.436 7 V N 4.789 124.813 119.914 0.184 0.000 2.347 7 V HA 0.529 4.649 4.120 0.000 0.000 0.280 7 V C 0.489 176.627 176.094 0.073 0.000 1.021 7 V CA -0.442 61.926 62.300 0.114 0.000 0.847 7 V CB 0.459 32.347 31.823 0.108 0.000 0.990 7 V HN 0.749 nan 8.190 nan 0.000 0.444 11 S N -0.685 115.018 115.700 0.006 0.000 2.588 11 S HA 0.501 4.971 4.470 0.000 0.000 0.269 11 S C 0.183 174.804 174.600 0.034 0.000 1.157 11 S CA -0.407 57.800 58.200 0.012 0.000 0.824 11 S CB 1.795 65.006 63.200 0.018 0.000 1.126 11 S HN 0.072 nan 8.310 nan 0.000 0.464 12 K N 1.010 121.425 120.400 0.025 0.000 2.283 12 K HA -0.053 4.267 4.320 0.000 0.000 0.202 12 K C 2.071 178.740 176.600 0.115 0.000 1.048 12 K CA 1.383 57.699 56.287 0.047 0.000 0.948 12 K CB -0.317 32.184 32.500 0.001 0.000 0.742 12 K HN 0.761 nan 8.250 nan 0.000 0.458 13 S N 1.142 116.890 115.700 0.081 0.000 2.474 13 S HA -0.114 4.356 4.470 0.000 0.000 0.235 13 S C 1.123 175.780 174.600 0.095 0.000 0.997 13 S CA 1.065 59.314 58.200 0.082 0.000 0.949 13 S CB -0.081 63.149 63.200 0.049 0.000 0.766 13 S HN 0.156 nan 8.310 nan 0.000 0.517 14 D N 0.326 120.791 120.400 0.108 0.000 2.363 14 D HA 0.001 4.641 4.640 0.000 0.000 0.220 14 D C 1.218 177.622 176.300 0.172 0.000 0.994 14 D CA 0.178 54.242 54.000 0.108 0.000 0.890 14 D CB -0.436 40.417 40.800 0.089 0.000 0.906 14 D HN 0.634 nan 8.370 nan 0.000 0.530 15 W N 2.116 123.412 121.300 -0.008 0.000 2.363 15 W HA -0.242 4.418 4.660 0.000 0.000 0.296 15 W C 1.879 178.395 176.519 -0.007 0.000 1.212 15 W CA 1.534 58.875 57.345 -0.006 0.000 1.260 15 W CB 0.233 29.693 29.460 -0.000 0.000 1.131 15 W HN 0.033 nan 8.180 nan 0.000 0.530 16 S N -0.108 115.553 115.700 -0.065 0.000 2.447 16 S HA -0.092 4.378 4.470 0.000 0.000 0.233 16 S C 0.939 175.414 174.600 -0.208 0.000 1.006 16 S CA 1.193 59.275 58.200 -0.197 0.000 0.957 16 S CB -0.768 62.389 63.200 -0.072 0.000 0.773 16 S HN -0.001 nan 8.310 nan 0.000 0.507 20 E N 0.959 120.934 120.200 -0.375 0.000 2.204 20 E HA -0.135 4.215 4.350 0.000 0.000 0.194 20 E C 1.758 178.236 176.600 -0.204 0.000 0.989 20 E CA 1.184 57.444 56.400 -0.233 0.000 0.824 20 E CB -0.189 29.409 29.700 -0.171 0.000 0.756 20 E HN 0.403 nan 8.360 nan 0.000 0.477 21 C N 0.516 119.686 119.300 -0.216 0.000 2.453 21 C HA -0.130 4.330 4.460 0.000 0.000 0.277 21 C C 3.002 177.827 174.990 -0.274 0.000 1.262 21 C CA 0.847 59.739 59.018 -0.210 0.000 1.718 21 C CB -1.069 26.569 27.740 -0.170 0.000 2.031 21 C HN 0.497 nan 8.230 nan 0.000 0.480 22 C N 0.876 119.993 119.300 -0.306 0.000 2.425 22 C HA -0.073 4.387 4.460 0.000 0.000 0.277 22 C C 2.250 177.053 174.990 -0.312 0.000 1.280 22 C CA 1.339 60.072 59.018 -0.475 0.000 1.744 22 C CB -1.401 26.212 27.740 -0.211 0.000 1.989 22 C HN 0.620 nan 8.230 nan 0.000 0.491 23 D N 1.019 121.313 120.400 -0.177 0.000 2.144 23 D HA -0.079 4.561 4.640 0.000 0.000 0.199 23 D C 1.922 178.175 176.300 -0.079 0.000 0.984 23 D CA 1.111 55.060 54.000 -0.085 0.000 0.834 23 D CB -0.392 40.359 40.800 -0.081 0.000 0.955 23 D HN 0.471 nan 8.370 nan 0.000 0.465 24 I N 0.374 120.869 120.570 -0.126 0.000 2.315 24 I HA -0.209 3.961 4.170 0.000 0.000 0.248 24 I C 2.272 178.310 176.117 -0.132 0.000 1.117 24 I CA 0.590 61.816 61.300 -0.123 0.000 1.404 24 I CB -0.105 37.782 38.000 -0.188 0.000 1.071 24 I HN -0.009 nan 8.210 nan 0.000 0.419 25 L N -0.012 121.101 121.223 -0.185 0.000 2.056 25 L HA -0.217 4.123 4.340 0.000 0.000 0.207 25 L C 2.249 179.138 176.870 0.032 0.000 1.078 25 L CA 1.161 55.925 54.840 -0.128 0.000 0.749 25 L CB -0.757 41.134 42.059 -0.280 0.000 0.901 25 L HN 0.234 nan 8.230 nan 0.000 0.433 26 D N 0.660 121.108 120.400 0.079 0.000 2.126 26 D HA -0.225 4.415 4.640 0.000 0.000 0.190 26 D C 1.844 178.197 176.300 0.087 0.000 1.001 26 D CA 1.766 55.866 54.000 0.168 0.000 0.841 26 D CB -0.366 40.525 40.800 0.152 0.000 0.949 26 D HN 0.481 nan 8.370 nan 0.000 0.446 27 N N 0.015 118.745 118.700 0.049 0.000 2.244 27 N HA -0.070 4.670 4.740 0.000 0.000 0.183 27 N C 1.688 177.228 175.510 0.051 0.000 1.016 27 N CA 0.290 53.372 53.050 0.054 0.000 0.866 27 N CB 0.013 38.543 38.487 0.071 0.000 0.980 27 N HN 0.165 nan 8.380 nan 0.000 0.430 28 L N 0.200 121.437 121.223 0.023 0.000 2.599 28 L HA 0.170 4.510 4.340 0.000 0.000 0.230 28 L C 1.107 177.993 176.870 0.026 0.000 1.141 28 L CA -0.097 54.750 54.840 0.012 0.000 0.877 28 L CB -0.324 41.708 42.059 -0.045 0.000 1.009 28 L HN 0.204 nan 8.230 nan 0.000 0.447 29 G N 1.299 110.127 108.800 0.047 0.000 2.198 29 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 29 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 29 G C 0.140 175.076 174.900 0.059 0.000 1.025 29 G CA 0.005 45.137 45.100 0.053 0.000 0.769 29 G HN 0.347 nan 8.290 nan 0.000 0.507 30 I N 0.975 121.594 120.570 0.082 0.000 2.396 30 I HA 0.500 4.670 4.170 0.000 0.000 0.292 30 I C 1.277 177.500 176.117 0.176 0.000 0.999 30 I CA -0.222 61.135 61.300 0.095 0.000 1.310 30 I CB 1.462 39.503 38.000 0.067 0.000 1.404 30 I HN 0.135 nan 8.210 nan 0.000 0.496 31 G N 5.576 114.444 108.800 0.113 0.000 2.390 31 G HA2 0.449 4.409 3.960 0.000 0.000 0.270 31 G HA3 0.449 4.409 3.960 0.000 0.000 0.270 31 G C -1.117 173.870 174.900 0.145 0.000 1.211 31 G CA -0.058 45.083 45.100 0.068 0.000 0.842 31 G HN 0.652 nan 8.290 nan 0.000 0.519 32 Y N -0.823 119.495 120.300 0.030 0.000 2.655 32 Y HA 0.729 5.279 4.550 0.000 0.000 0.336 32 Y C -0.521 175.410 175.900 0.052 0.000 1.154 32 Y CA -1.674 56.452 58.100 0.044 0.000 1.055 32 Y CB 1.222 39.712 38.460 0.050 0.000 1.295 32 Y HN 0.685 nan 8.280 nan 0.000 0.465 33 E N 1.047 121.361 120.200 0.190 0.000 2.256 33 E HA 0.700 5.050 4.350 0.000 0.000 0.267 33 E C -1.283 175.494 176.600 0.294 0.000 0.892 33 E CA -1.098 55.380 56.400 0.130 0.000 0.775 33 E CB 2.321 32.081 29.700 0.100 0.000 1.207 33 E HN 0.980 nan 8.360 nan 0.000 0.420 34 C N 0.561 119.994 119.300 0.222 0.000 2.507 34 C HA 0.879 5.339 4.460 0.000 0.000 0.319 34 C C -0.487 174.523 174.990 0.033 0.000 1.208 34 C CA -0.604 58.521 59.018 0.179 0.000 1.619 34 C CB 0.439 28.326 27.740 0.245 0.000 2.230 34 C HN 1.065 nan 8.230 nan 0.000 0.492 35 E N 1.509 121.707 120.200 -0.005 0.000 2.354 35 E HA 0.505 4.855 4.350 0.000 0.000 0.283 35 E C -1.665 174.880 176.600 -0.092 0.000 0.938 35 E CA -0.537 55.831 56.400 -0.055 0.000 0.777 35 E CB 2.083 31.778 29.700 -0.009 0.000 1.222 35 E HN 0.697 nan 8.360 nan 0.000 0.423 36 V N 3.869 123.726 119.914 -0.096 0.000 2.427 36 V HA 0.304 4.424 4.120 0.000 0.000 0.268 36 V C -0.375 175.664 176.094 -0.092 0.000 1.046 36 V CA -0.291 61.959 62.300 -0.083 0.000 0.970 36 V CB 0.922 32.702 31.823 -0.072 0.000 1.001 36 V HN 0.467 nan 8.190 nan 0.000 0.476 37 V N 4.320 124.164 119.914 -0.115 0.000 2.462 37 V HA 0.332 4.452 4.120 0.000 0.000 0.288 37 V C 0.024 176.060 176.094 -0.096 0.000 1.020 37 V CA -0.269 61.957 62.300 -0.124 0.000 0.857 37 V CB 1.911 33.589 31.823 -0.242 0.000 1.013 37 V HN 0.825 nan 8.190 nan 0.000 0.431 38 S N 3.414 119.074 115.700 -0.068 0.000 2.438 38 S HA 0.593 5.063 4.470 0.000 0.000 0.293 38 S C 1.295 175.836 174.600 -0.099 0.000 1.141 38 S CA 0.184 58.341 58.200 -0.072 0.000 1.080 38 S CB 1.605 64.784 63.200 -0.035 0.000 0.978 38 S HN 0.969 nan 8.310 nan 0.000 0.479 39 A N 4.166 126.870 122.820 -0.193 0.000 1.972 39 A HA -0.046 4.274 4.320 0.000 0.000 0.219 39 A C 1.513 178.947 177.584 -0.249 0.000 1.169 39 A CA 1.635 53.518 52.037 -0.257 0.000 0.635 39 A CB -0.776 17.978 19.000 -0.409 0.000 0.810 39 A HN 1.010 nan 8.150 nan 0.000 0.446 40 H N -2.119 116.949 119.070 -0.004 0.000 2.476 40 H HA 0.201 4.757 4.556 0.000 0.000 0.292 40 H C 2.243 177.559 175.328 -0.019 0.000 1.019 40 H CA 0.663 56.705 56.048 -0.010 0.000 1.330 40 H CB 0.250 29.996 29.762 -0.026 0.000 1.451 40 H HN 0.321 nan 8.280 nan 0.000 0.535 41 R N 0.305 120.849 120.500 0.074 0.000 2.206 41 R HA 0.050 4.390 4.340 0.000 0.000 0.198 41 R C 0.358 176.661 176.300 0.005 0.000 0.986 41 R CA 1.326 57.447 56.100 0.034 0.000 1.029 41 R CB 0.661 30.977 30.300 0.026 0.000 0.966 41 R HN 0.209 nan 8.270 nan 0.000 0.487 42 T N -1.797 112.751 114.554 -0.011 0.000 3.630 42 T HA 0.257 4.607 4.350 0.000 0.000 0.238 42 T C -2.114 172.568 174.700 -0.029 0.000 1.195 42 T CA -1.496 60.594 62.100 -0.017 0.000 1.433 42 T CB 1.163 70.024 68.868 -0.012 0.000 0.940 42 T HN -0.118 nan 8.240 nan 0.000 0.641 43 P HA -0.053 nan 4.420 nan 0.000 0.218 43 P C 0.705 177.917 177.300 -0.147 0.000 1.149 43 P CA 1.055 64.085 63.100 -0.115 0.000 0.817 43 P CB 0.326 31.934 31.700 -0.154 0.000 0.785 44 D N 0.070 120.411 120.400 -0.098 0.000 2.103 44 D HA -0.073 4.567 4.640 0.000 0.000 0.199 44 D C 1.283 177.614 176.300 0.053 0.000 0.978 44 D CA 0.931 54.901 54.000 -0.050 0.000 0.829 44 D CB -0.539 40.242 40.800 -0.032 0.000 0.981 44 D HN 0.235 nan 8.370 nan 0.000 0.464 48 D N -0.349 120.211 120.400 0.266 0.000 2.097 48 D HA -0.172 4.468 4.640 0.000 0.000 0.197 48 D C 2.000 178.382 176.300 0.137 0.000 0.984 48 D CA 1.564 55.661 54.000 0.163 0.000 0.826 48 D CB -0.005 40.875 40.800 0.134 0.000 0.973 48 D HN 0.262 nan 8.370 nan 0.000 0.460 49 Y N 1.084 121.423 120.300 0.064 0.000 2.128 49 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 49 Y C 2.067 177.985 175.900 0.031 0.000 1.154 49 Y CA 1.852 59.979 58.100 0.043 0.000 1.149 49 Y CB -0.559 37.928 38.460 0.046 0.000 0.976 49 Y HN -0.009 nan 8.280 nan 0.000 0.505 50 A N 0.162 123.152 122.820 0.284 0.000 1.858 50 A HA -0.221 4.099 4.320 0.000 0.000 0.216 50 A C 2.076 179.665 177.584 0.007 0.000 1.190 50 A CA 1.927 54.048 52.037 0.141 0.000 0.617 50 A CB -0.872 18.174 19.000 0.076 0.000 0.827 50 A HN 0.620 nan 8.150 nan 0.000 0.443 51 E N -0.711 119.483 120.200 -0.010 0.000 2.130 51 E HA -0.173 4.177 4.350 0.000 0.000 0.196 51 E C 1.949 178.522 176.600 -0.046 0.000 0.998 51 E CA 1.786 58.163 56.400 -0.037 0.000 0.806 51 E CB -0.265 29.425 29.700 -0.016 0.000 0.738 51 E HN 0.843 nan 8.360 nan 0.000 0.459 52 T N -2.398 112.116 114.554 -0.067 0.000 3.086 52 T HA 0.364 4.714 4.350 0.000 0.000 0.250 52 T C 1.783 176.402 174.700 -0.135 0.000 1.074 52 T CA 0.312 62.358 62.100 -0.091 0.000 0.988 52 T CB 0.461 69.273 68.868 -0.093 0.000 0.988 52 T HN 0.130 nan 8.240 nan 0.000 0.530 53 A N 2.584 125.306 122.820 -0.162 0.000 1.883 53 A HA -0.099 4.221 4.320 0.000 0.000 0.217 53 A C 2.368 179.893 177.584 -0.100 0.000 1.186 53 A CA 1.910 53.835 52.037 -0.187 0.000 0.624 53 A CB -0.705 18.218 19.000 -0.128 0.000 0.822 53 A HN 0.540 nan 8.150 nan 0.000 0.444 54 K N 0.170 120.533 120.400 -0.062 0.000 2.057 54 K HA -0.207 4.113 4.320 0.000 0.000 0.207 54 K C 2.045 178.621 176.600 -0.039 0.000 1.049 54 K CA 1.687 57.951 56.287 -0.037 0.000 0.931 54 K CB -0.214 32.271 32.500 -0.025 0.000 0.714 54 K HN 0.773 nan 8.250 nan 0.000 0.440 55 E N 0.054 120.227 120.200 -0.046 0.000 2.274 55 E HA -0.178 4.172 4.350 0.000 0.000 0.194 55 E C 1.559 178.132 176.600 -0.045 0.000 0.996 55 E CA 0.669 57.046 56.400 -0.039 0.000 0.840 55 E CB -0.075 29.604 29.700 -0.035 0.000 0.772 55 E HN 0.243 nan 8.360 nan 0.000 0.491 56 R N 0.189 120.650 120.500 -0.065 0.000 2.323 56 R HA 0.076 4.416 4.340 0.000 0.000 0.198 56 R C 1.008 177.278 176.300 -0.050 0.000 0.988 56 R CA 0.555 56.614 56.100 -0.068 0.000 1.041 56 R CB 0.227 30.461 30.300 -0.110 0.000 0.926 56 R HN 0.445 nan 8.270 nan 0.000 0.476 57 G N 0.870 109.646 108.800 -0.039 0.000 2.157 57 G HA2 -0.241 3.719 3.960 0.000 0.000 0.239 57 G HA3 -0.241 3.719 3.960 0.000 0.000 0.239 57 G C 0.100 174.991 174.900 -0.014 0.000 0.982 57 G CA -0.407 44.679 45.100 -0.023 0.000 0.650 57 G HN 0.135 nan 8.290 nan 0.000 0.527 58 L N -0.119 121.091 121.223 -0.022 0.000 2.417 58 L HA 0.413 4.753 4.340 0.000 0.000 0.268 58 L C 1.468 178.346 176.870 0.013 0.000 1.158 58 L CA -0.364 54.477 54.840 0.001 0.000 0.819 58 L CB 0.777 42.833 42.059 -0.006 0.000 1.112 58 L HN -0.045 nan 8.230 nan 0.000 0.458 59 K N 1.466 121.885 120.400 0.032 0.000 2.387 59 K HA 0.304 4.624 4.320 0.000 0.000 0.197 59 K C -0.329 176.302 176.600 0.051 0.000 1.127 59 K CA 0.437 56.745 56.287 0.035 0.000 0.950 59 K CB 1.192 33.711 32.500 0.031 0.000 1.017 59 K HN 0.355 nan 8.250 nan 0.000 0.519 60 V N 2.187 122.141 119.914 0.066 0.000 2.888 60 V HA 0.450 4.570 4.120 0.000 0.000 0.309 60 V C -0.741 175.415 176.094 0.103 0.000 1.114 60 V CA -0.849 61.503 62.300 0.087 0.000 0.940 60 V CB 2.701 34.577 31.823 0.088 0.000 1.021 60 V HN -0.007 nan 8.190 nan 0.000 0.426 61 I N 4.628 125.268 120.570 0.116 0.000 2.433 61 I HA 0.533 4.703 4.170 0.000 0.000 0.292 61 I C -0.800 175.384 176.117 0.110 0.000 1.001 61 I CA -0.489 60.892 61.300 0.136 0.000 1.119 61 I CB 1.894 39.993 38.000 0.166 0.000 1.289 61 I HN 0.425 nan 8.210 nan 0.000 0.438 62 I N 5.719 126.344 120.570 0.091 0.000 2.362 62 I HA 0.587 4.757 4.170 0.000 0.000 0.289 62 I C -0.033 176.112 176.117 0.047 0.000 0.994 62 I CA -0.461 60.875 61.300 0.060 0.000 1.158 62 I CB 1.677 39.687 38.000 0.017 0.000 1.315 62 I HN 0.574 nan 8.210 nan 0.000 0.451 63 A N 4.769 127.618 122.820 0.047 0.000 2.330 63 A HA 0.826 5.146 4.320 0.000 0.000 0.313 63 A C -0.110 177.493 177.584 0.031 0.000 1.124 63 A CA -0.528 51.525 52.037 0.027 0.000 0.774 63 A CB 1.345 20.360 19.000 0.024 0.000 1.198 63 A HN 0.810 nan 8.150 nan 0.000 0.465 64 G N 0.521 109.335 108.800 0.023 0.000 2.415 64 G HA2 0.809 4.769 3.960 0.000 0.000 0.327 64 G HA3 0.809 4.769 3.960 0.000 0.000 0.327 64 G C -0.396 174.515 174.900 0.019 0.000 1.182 64 G CA 0.092 45.209 45.100 0.027 0.000 0.924 64 G HN 1.807 nan 8.290 nan 0.000 0.470 65 A N 0.544 123.377 122.820 0.021 0.000 2.601 65 A HA 0.941 5.261 4.320 0.000 0.000 0.291 65 A C -0.151 177.443 177.584 0.018 0.000 1.075 65 A CA -0.063 51.982 52.037 0.013 0.000 0.671 65 A CB 1.322 20.321 19.000 -0.001 0.000 1.277 65 A HN 1.744 nan 8.150 nan 0.000 0.417 66 G N -1.127 107.681 108.800 0.013 0.000 2.685 66 G HA2 0.803 4.763 3.960 0.000 0.000 0.298 66 G HA3 0.803 4.763 3.960 0.000 0.000 0.298 66 G C 0.670 175.572 174.900 0.004 0.000 1.277 66 G CA 0.227 45.334 45.100 0.012 0.000 0.986 66 G HN 2.465 nan 8.290 nan 0.000 0.487 67 G N -0.164 108.638 108.800 0.003 0.000 2.556 67 G HA2 0.215 4.175 3.960 0.000 0.000 0.283 67 G HA3 0.215 4.175 3.960 0.000 0.000 0.283 67 G C 0.907 175.804 174.900 -0.005 0.000 1.177 67 G CA 0.597 45.693 45.100 -0.006 0.000 0.978 67 G HN 2.118 nan 8.290 nan 0.000 0.554 68 A N 0.700 123.495 122.820 -0.041 0.000 2.981 68 A HA 0.662 4.982 4.320 0.000 0.000 0.280 68 A C 0.919 178.393 177.584 -0.183 0.000 1.797 68 A CA 1.477 53.477 52.037 -0.063 0.000 1.456 68 A CB -1.010 17.922 19.000 -0.113 0.000 1.057 68 A HN 2.343 nan 8.150 nan 0.000 0.602 69 A N 1.940 124.767 122.820 0.011 0.000 2.437 69 A HA 0.457 4.777 4.320 0.000 0.000 0.303 69 A C 0.517 178.207 177.584 0.177 0.000 1.324 69 A CA -0.295 51.761 52.037 0.032 0.000 0.983 69 A CB -0.506 18.522 19.000 0.047 0.000 1.142 69 A HN 0.902 nan 8.150 nan 0.000 0.541 70 H N 2.199 121.303 119.070 0.055 0.000 2.654 70 H HA 0.026 4.582 4.556 0.000 0.000 0.264 70 H C 1.680 176.989 175.328 -0.033 0.000 0.954 70 H CA 0.131 56.192 56.048 0.022 0.000 1.199 70 H CB 0.395 30.199 29.762 0.071 0.000 1.446 70 H HN 0.629 nan 8.280 nan 0.000 0.516 71 L N 2.517 123.753 121.223 0.022 0.000 1.990 71 L HA -0.096 4.244 4.340 0.000 0.000 0.213 71 L C -0.883 176.005 176.870 0.031 0.000 1.072 71 L CA 1.895 56.730 54.840 -0.008 0.000 0.755 71 L CB -0.864 41.166 42.059 -0.048 0.000 0.889 71 L HN 0.086 nan 8.230 nan 0.000 0.432 72 P HA -0.059 nan 4.420 nan 0.000 0.215 72 P C 0.786 178.115 177.300 0.048 0.000 1.153 72 P CA 1.469 64.596 63.100 0.045 0.000 0.853 72 P CB -0.429 31.299 31.700 0.048 0.000 0.788 76 A N 0.635 123.469 122.820 0.023 0.000 1.940 76 A HA 0.004 4.324 4.320 0.000 0.000 0.219 76 A C 2.145 179.719 177.584 -0.017 0.000 1.176 76 A CA 2.631 54.675 52.037 0.012 0.000 0.631 76 A CB -0.573 18.437 19.000 0.018 0.000 0.814 76 A HN 1.031 nan 8.150 nan 0.000 0.446 77 A N -1.270 121.531 122.820 -0.030 0.000 2.070 77 A HA -0.066 4.254 4.320 0.000 0.000 0.220 77 A C 1.827 179.334 177.584 -0.129 0.000 1.159 77 A CA 1.579 53.578 52.037 -0.063 0.000 0.656 77 A CB -0.104 18.869 19.000 -0.047 0.000 0.800 77 A HN 0.286 nan 8.150 nan 0.000 0.453 78 K N -0.922 119.379 120.400 -0.165 0.000 2.413 78 K HA 0.150 4.470 4.320 0.000 0.000 0.204 78 K C -0.163 176.360 176.600 -0.129 0.000 1.041 78 K CA 0.325 56.466 56.287 -0.243 0.000 1.082 78 K CB 0.587 32.811 32.500 -0.459 0.000 0.871 78 K HN 0.332 nan 8.250 nan 0.000 0.535 79 T N -0.137 114.377 114.554 -0.066 0.000 2.916 79 T HA 0.168 4.518 4.350 0.000 0.000 0.305 79 T C 0.688 175.378 174.700 -0.017 0.000 1.119 79 T CA -0.392 61.689 62.100 -0.032 0.000 1.008 79 T CB 1.532 70.400 68.868 0.000 0.000 1.129 79 T HN 0.157 nan 8.240 nan 0.000 0.480 80 T N 2.247 116.793 114.554 -0.012 0.000 3.148 80 T HA 0.306 4.656 4.350 0.000 0.000 0.253 80 T C 1.053 175.761 174.700 0.013 0.000 1.134 80 T CA -0.042 62.057 62.100 -0.001 0.000 1.051 80 T CB -0.438 68.428 68.868 -0.004 0.000 0.959 80 T HN 0.464 nan 8.240 nan 0.000 0.525 81 L N 2.542 123.776 121.223 0.019 0.000 2.461 81 L HA 0.284 4.624 4.340 0.000 0.000 0.272 81 L C -1.877 175.024 176.870 0.052 0.000 1.197 81 L CA -2.098 52.763 54.840 0.036 0.000 0.836 81 L CB -0.090 41.993 42.059 0.040 0.000 1.105 81 L HN 0.028 nan 8.230 nan 0.000 0.477 82 P HA 0.057 nan 4.420 nan 0.000 0.267 82 P C -0.818 176.544 177.300 0.105 0.000 1.205 82 P CA -0.018 63.139 63.100 0.095 0.000 0.765 82 P CB 0.780 32.559 31.700 0.131 0.000 0.828 83 V N 4.913 124.886 119.914 0.097 0.000 2.459 83 V HA 0.345 4.465 4.120 0.000 0.000 0.295 83 V C 0.421 176.585 176.094 0.117 0.000 1.029 83 V CA -0.686 61.673 62.300 0.099 0.000 0.874 83 V CB 1.497 33.364 31.823 0.073 0.000 0.985 83 V HN 0.332 nan 8.190 nan 0.000 0.438 84 L N 4.016 125.328 121.223 0.148 0.000 2.317 84 L HA 0.822 5.162 4.340 0.000 0.000 0.281 84 L C 0.604 177.573 176.870 0.165 0.000 1.024 84 L CA -0.456 54.514 54.840 0.217 0.000 0.810 84 L CB 1.583 43.798 42.059 0.260 0.000 1.240 84 L HN 0.737 nan 8.230 nan 0.000 0.427 85 G N 1.986 110.894 108.800 0.180 0.000 2.478 85 G HA2 0.564 4.524 3.960 0.000 0.000 0.317 85 G HA3 0.564 4.524 3.960 0.000 0.000 0.317 85 G C -0.916 174.081 174.900 0.161 0.000 1.259 85 G CA -0.328 44.843 45.100 0.118 0.000 0.933 85 G HN 0.301 nan 8.290 nan 0.000 0.478 86 V N 4.462 124.440 119.914 0.107 0.000 2.334 86 V HA 0.300 4.420 4.120 0.000 0.000 0.281 86 V C -2.161 173.967 176.094 0.056 0.000 1.016 86 V CA -1.754 60.601 62.300 0.091 0.000 0.832 86 V CB 1.874 33.724 31.823 0.046 0.000 0.999 86 V HN 0.573 nan 8.190 nan 0.000 0.439 87 P HA 0.167 nan 4.420 nan 0.000 0.275 87 P C -0.304 177.012 177.300 0.026 0.000 1.276 87 P CA 0.026 63.146 63.100 0.034 0.000 0.782 87 P CB 0.634 32.350 31.700 0.027 0.000 0.851 88 V N 4.800 124.727 119.914 0.022 0.000 2.530 88 V HA 0.084 4.204 4.120 0.000 0.000 0.282 88 V C 1.081 177.183 176.094 0.013 0.000 1.048 88 V CA -0.412 61.898 62.300 0.016 0.000 0.997 88 V CB 0.578 32.412 31.823 0.019 0.000 0.987 88 V HN 0.471 nan 8.190 nan 0.000 0.477 89 K N 4.301 124.707 120.400 0.009 0.000 2.307 89 K HA 0.083 4.403 4.320 0.000 0.000 0.285 89 K C 0.611 177.216 176.600 0.008 0.000 1.073 89 K CA -0.163 56.128 56.287 0.008 0.000 0.996 89 K CB 0.083 32.585 32.500 0.004 0.000 0.994 89 K HN 0.913 nan 8.250 nan 0.000 0.452 90 S N 2.368 118.073 115.700 0.008 0.000 2.568 90 S HA -0.053 4.417 4.470 0.000 0.000 0.282 90 S C 1.378 175.981 174.600 0.006 0.000 1.338 90 S CA -0.081 58.123 58.200 0.007 0.000 1.045 90 S CB 1.494 64.697 63.200 0.006 0.000 0.873 90 S HN 0.697 nan 8.310 nan 0.000 0.516 91 S N 1.561 117.264 115.700 0.005 0.000 2.399 91 S HA -0.166 4.304 4.470 0.000 0.000 0.231 91 S C 1.806 176.408 174.600 0.003 0.000 1.022 91 S CA 1.241 59.444 58.200 0.004 0.000 0.983 91 S CB -1.476 61.727 63.200 0.005 0.000 0.803 91 S HN 1.013 nan 8.310 nan 0.000 0.480 92 T N 0.948 115.504 114.554 0.003 0.000 2.739 92 T HA 0.216 4.566 4.350 0.000 0.000 0.249 92 T C 1.487 176.188 174.700 0.003 0.000 1.050 92 T CA 0.567 62.668 62.100 0.002 0.000 1.165 92 T CB -0.805 68.064 68.868 0.000 0.000 0.872 92 T HN 0.367 nan 8.240 nan 0.000 0.411 93 L N 1.676 122.901 121.223 0.003 0.000 2.728 93 L HA 0.376 4.716 4.340 0.000 0.000 0.235 93 L C 0.155 177.028 176.870 0.005 0.000 1.197 93 L CA -0.253 54.590 54.840 0.004 0.000 0.992 93 L CB -0.656 41.406 42.059 0.005 0.000 1.263 93 L HN 0.332 nan 8.230 nan 0.000 0.484 94 N N 1.162 119.865 118.700 0.005 0.000 2.714 94 N HA -0.217 4.523 4.740 0.000 0.000 0.250 94 N C 1.135 176.648 175.510 0.006 0.000 1.117 94 N CA 1.094 54.147 53.050 0.005 0.000 0.719 94 N CB -1.167 37.323 38.487 0.004 0.000 1.081 94 N HN 0.676 nan 8.380 nan 0.000 0.557 95 G N -0.929 107.876 108.800 0.008 0.000 2.159 95 G HA2 -0.390 3.570 3.960 0.000 0.000 0.256 95 G HA3 -0.390 3.570 3.960 0.000 0.000 0.256 95 G C 0.830 175.736 174.900 0.010 0.000 0.977 95 G CA 0.851 45.957 45.100 0.010 0.000 0.652 95 G HN 0.539 nan 8.290 nan 0.000 0.531 96 Q N 0.141 119.947 119.800 0.008 0.000 2.083 96 Q HA -0.016 4.324 4.340 0.000 0.000 0.198 96 Q C 2.404 178.411 176.000 0.011 0.000 0.969 96 Q CA 1.712 57.519 55.803 0.008 0.000 0.838 96 Q CB -0.161 28.580 28.738 0.006 0.000 0.900 96 Q HN 0.749 nan 8.270 nan 0.000 0.436 97 D N 0.312 120.720 120.400 0.013 0.000 2.104 97 D HA -0.184 4.456 4.640 0.000 0.000 0.194 97 D C 1.814 178.130 176.300 0.027 0.000 0.994 97 D CA 1.992 56.004 54.000 0.019 0.000 0.830 97 D CB -0.719 40.091 40.800 0.016 0.000 0.959 97 D HN 0.152 nan 8.370 nan 0.000 0.452 98 S N 0.533 116.247 115.700 0.023 0.000 2.368 98 S HA -0.110 4.360 4.470 0.000 0.000 0.224 98 S C 1.993 176.610 174.600 0.028 0.000 1.029 98 S CA 0.780 58.997 58.200 0.029 0.000 0.988 98 S CB -0.715 62.499 63.200 0.023 0.000 0.838 98 S HN 0.240 nan 8.310 nan 0.000 0.462 99 L N 1.862 123.096 121.223 0.018 0.000 2.012 99 L HA 0.021 4.361 4.340 0.000 0.000 0.210 99 L C 2.156 179.031 176.870 0.007 0.000 1.073 99 L CA 1.638 56.484 54.840 0.009 0.000 0.748 99 L CB -0.717 41.343 42.059 0.002 0.000 0.891 99 L HN 0.295 nan 8.230 nan 0.000 0.431 100 L N -1.393 119.837 121.223 0.012 0.000 2.093 100 L HA -0.144 4.196 4.340 0.000 0.000 0.208 100 L C 2.434 179.319 176.870 0.025 0.000 1.085 100 L CA 1.136 55.983 54.840 0.012 0.000 0.755 100 L CB -0.602 41.465 42.059 0.014 0.000 0.904 100 L HN 0.208 nan 8.230 nan 0.000 0.435 101 S N -0.187 115.541 115.700 0.047 0.000 2.419 101 S HA -0.048 4.422 4.470 0.000 0.000 0.233 101 S C 1.841 176.487 174.600 0.077 0.000 1.016 101 S CA 1.097 59.348 58.200 0.085 0.000 0.974 101 S CB -0.058 63.219 63.200 0.127 0.000 0.786 101 S HN 0.311 nan 8.310 nan 0.000 0.492 102 I N -0.804 119.794 120.570 0.046 0.000 2.729 102 I HA 0.069 4.239 4.170 0.000 0.000 0.256 102 I C 2.118 178.234 176.117 -0.001 0.000 1.115 102 I CA 0.380 61.699 61.300 0.031 0.000 1.446 102 I CB -0.158 37.858 38.000 0.027 0.000 1.176 102 I HN 0.107 nan 8.210 nan 0.000 0.446 103 V N 0.610 120.514 119.914 -0.017 0.000 2.591 103 V HA -0.044 4.077 4.120 0.000 0.000 0.249 103 V C 1.378 177.451 176.094 -0.036 0.000 1.053 103 V CA 1.126 63.399 62.300 -0.045 0.000 1.068 103 V CB -0.159 31.627 31.823 -0.063 0.000 0.689 103 V HN 0.284 nan 8.190 nan 0.000 0.462 107 A N 0.354 123.167 122.820 -0.012 0.000 2.546 107 A HA 0.470 4.790 4.320 0.000 0.000 0.243 107 A C 1.275 178.854 177.584 -0.010 0.000 1.063 107 A CA 1.667 53.697 52.037 -0.011 0.000 0.757 107 A CB -0.735 18.259 19.000 -0.010 0.000 0.991 107 A HN 1.457 nan 8.150 nan 0.000 0.503 108 G N 1.020 109.814 108.800 -0.009 0.000 3.033 108 G HA2 -0.067 3.893 3.960 0.000 0.000 0.196 108 G HA3 -0.067 3.893 3.960 0.000 0.000 0.196 108 G C -0.122 174.773 174.900 -0.008 0.000 1.078 108 G CA 0.058 45.153 45.100 -0.008 0.000 0.805 108 G HN 0.816 nan 8.290 nan 0.000 0.472 109 I N 3.322 123.886 120.570 -0.009 0.000 2.495 109 I HA 0.394 4.564 4.170 0.000 0.000 0.277 109 I C -2.391 173.722 176.117 -0.008 0.000 1.045 109 I CA -2.259 59.037 61.300 -0.008 0.000 1.135 109 I CB 0.720 38.715 38.000 -0.009 0.000 1.241 109 I HN -0.002 nan 8.210 nan 0.000 0.469 110 P HA 0.438 nan 4.420 nan 0.000 0.278 110 P C -0.582 176.714 177.300 -0.008 0.000 1.238 110 P CA -0.398 62.695 63.100 -0.012 0.000 0.794 110 P CB 1.668 33.363 31.700 -0.009 0.000 0.955 111 V N 1.629 121.529 119.914 -0.023 0.000 2.483 111 V HA 0.522 4.642 4.120 0.000 0.000 0.297 111 V C 0.155 176.202 176.094 -0.079 0.000 1.027 111 V CA -1.034 61.253 62.300 -0.021 0.000 0.855 111 V CB 1.507 33.327 31.823 -0.005 0.000 0.995 111 V HN 0.766 nan 8.190 nan 0.000 0.424 112 A N 3.815 126.581 122.820 -0.089 0.000 2.438 112 A HA 0.561 4.881 4.320 0.000 0.000 0.280 112 A C 0.499 177.857 177.584 -0.377 0.000 1.160 112 A CA 0.111 51.984 52.037 -0.273 0.000 0.821 112 A CB -0.226 18.621 19.000 -0.255 0.000 1.101 112 A HN 0.768 nan 8.150 nan 0.000 0.515 113 T N 3.453 117.676 114.554 -0.551 0.000 2.795 113 T HA 0.607 4.957 4.350 0.000 0.000 0.282 113 T C -0.404 173.826 174.700 -0.783 0.000 0.980 113 T CA 0.106 61.949 62.100 -0.428 0.000 1.012 113 T CB 0.380 69.119 68.868 -0.215 0.000 0.936 113 T HN 0.381 nan 8.240 nan 0.000 0.457 114 F N 0.829 120.717 119.950 -0.103 0.000 2.585 114 F HA 0.705 5.232 4.527 0.000 0.000 0.350 114 F C 0.981 176.750 175.800 -0.052 0.000 1.074 114 F CA -1.507 56.441 58.000 -0.087 0.000 1.032 114 F CB 0.508 39.454 39.000 -0.090 0.000 1.330 114 F HN 0.589 nan 8.300 nan 0.000 0.495 115 A N 0.715 123.628 122.820 0.156 0.000 2.520 115 A HA 0.254 4.574 4.320 0.000 0.000 0.235 115 A C -0.066 177.555 177.584 0.063 0.000 1.065 115 A CA -0.284 51.799 52.037 0.077 0.000 0.764 115 A CB -0.496 18.548 19.000 0.072 0.000 1.002 115 A HN 0.590 nan 8.150 nan 0.000 0.502 116 I N 1.876 122.467 120.570 0.035 0.000 2.775 116 I HA 0.338 4.508 4.170 0.000 0.000 0.290 116 I C 1.300 177.430 176.117 0.021 0.000 1.203 116 I CA 1.771 63.086 61.300 0.026 0.000 1.433 116 I CB -0.432 37.577 38.000 0.016 0.000 1.354 116 I HN 1.191 nan 8.210 nan 0.000 0.579 120 G N 0.532 109.350 108.800 0.030 0.000 2.402 120 G HA2 0.166 4.126 3.960 0.000 0.000 0.216 120 G HA3 0.166 4.126 3.960 0.000 0.000 0.216 120 G C 1.694 176.564 174.900 -0.051 0.000 1.162 120 G CA 1.901 47.037 45.100 0.060 0.000 0.777 120 G HN 1.274 nan 8.290 nan 0.000 0.539 121 A N 1.118 123.903 122.820 -0.058 0.000 1.873 121 A HA -0.111 4.209 4.320 0.000 0.000 0.218 121 A C 2.305 179.796 177.584 -0.157 0.000 1.193 121 A CA 2.179 54.153 52.037 -0.105 0.000 0.629 121 A CB -0.470 18.472 19.000 -0.098 0.000 0.826 121 A HN 0.382 nan 8.150 nan 0.000 0.447 122 K N -0.717 119.608 120.400 -0.126 0.000 2.026 122 K HA -0.141 4.179 4.320 0.000 0.000 0.208 122 K C 1.861 178.348 176.600 -0.189 0.000 1.048 122 K CA 1.481 57.687 56.287 -0.135 0.000 0.929 122 K CB -0.265 32.199 32.500 -0.061 0.000 0.713 122 K HN 0.382 nan 8.250 nan 0.000 0.439 123 N N 0.793 119.386 118.700 -0.178 0.000 2.223 123 N HA -0.109 4.631 4.740 0.000 0.000 0.185 123 N C 1.610 176.777 175.510 -0.571 0.000 1.016 123 N CA 1.183 54.089 53.050 -0.239 0.000 0.863 123 N CB -0.302 38.147 38.487 -0.064 0.000 0.983 123 N HN 0.200 nan 8.380 nan 0.000 0.429 124 A N 0.934 123.313 122.820 -0.734 0.000 1.883 124 A HA -0.065 4.255 4.320 0.000 0.000 0.217 124 A C 2.360 179.708 177.584 -0.394 0.000 1.186 124 A CA 2.114 53.641 52.037 -0.851 0.000 0.624 124 A CB -0.976 17.743 19.000 -0.469 0.000 0.822 124 A HN 0.314 nan 8.150 nan 0.000 0.444 125 A N -0.386 122.261 122.820 -0.289 0.000 1.877 125 A HA -0.044 4.276 4.320 0.000 0.000 0.216 125 A C 2.182 179.640 177.584 -0.210 0.000 1.186 125 A CA 1.545 53.450 52.037 -0.219 0.000 0.620 125 A CB -0.665 18.195 19.000 -0.232 0.000 0.822 125 A HN 0.475 nan 8.150 nan 0.000 0.443 126 L N -2.277 118.795 121.223 -0.253 0.000 2.083 126 L HA -0.146 4.194 4.340 0.000 0.000 0.209 126 L C 2.444 179.238 176.870 -0.126 0.000 1.083 126 L CA 1.441 56.130 54.840 -0.251 0.000 0.752 126 L CB -0.443 41.446 42.059 -0.284 0.000 0.899 126 L HN 0.506 nan 8.230 nan 0.000 0.433 127 F N 0.415 120.221 119.950 -0.240 0.000 2.259 127 F HA -0.104 4.423 4.527 0.000 0.000 0.298 127 F C 2.386 178.140 175.800 -0.076 0.000 1.088 127 F CA 0.909 58.835 58.000 -0.123 0.000 1.358 127 F CB -0.066 38.864 39.000 -0.115 0.000 1.040 127 F HN -0.015 nan 8.300 nan 0.000 0.505 128 A N 0.402 123.229 122.820 0.013 0.000 1.902 128 A HA -0.075 4.245 4.320 0.000 0.000 0.217 128 A C 2.415 179.940 177.584 -0.098 0.000 1.181 128 A CA 1.589 53.614 52.037 -0.019 0.000 0.623 128 A CB -1.504 17.492 19.000 -0.005 0.000 0.818 128 A HN 0.437 nan 8.150 nan 0.000 0.443 129 A N 0.383 123.132 122.820 -0.119 0.000 1.908 129 A HA -0.161 4.159 4.320 0.000 0.000 0.218 129 A C 2.531 180.034 177.584 -0.134 0.000 1.181 129 A CA 2.586 54.554 52.037 -0.115 0.000 0.627 129 A CB -0.993 17.927 19.000 -0.133 0.000 0.818 129 A HN 1.077 nan 8.150 nan 0.000 0.445 130 S N -0.378 115.196 115.700 -0.211 0.000 2.428 130 S HA -0.036 4.434 4.470 0.000 0.000 0.230 130 S C 1.846 176.290 174.600 -0.260 0.000 1.014 130 S CA 1.199 59.252 58.200 -0.244 0.000 0.957 130 S CB -0.630 62.374 63.200 -0.328 0.000 0.784 130 S HN 0.490 nan 8.310 nan 0.000 0.499 131 I N 1.081 121.469 120.570 -0.303 0.000 2.286 131 I HA -0.049 4.121 4.170 0.000 0.000 0.245 131 I C 2.274 178.356 176.117 -0.059 0.000 1.104 131 I CA 1.038 62.230 61.300 -0.181 0.000 1.397 131 I CB -0.292 37.629 38.000 -0.133 0.000 1.072 131 I HN 0.274 nan 8.210 nan 0.000 0.417 132 L N 0.633 121.826 121.223 -0.050 0.000 2.240 132 L HA -0.160 4.180 4.340 0.000 0.000 0.211 132 L C 2.736 179.605 176.870 -0.000 0.000 1.106 132 L CA 0.770 55.603 54.840 -0.011 0.000 0.793 132 L CB -0.639 41.412 42.059 -0.013 0.000 0.927 132 L HN 0.397 nan 8.230 nan 0.000 0.446 133 Q N -0.219 119.574 119.800 -0.013 0.000 2.197 133 Q HA -0.325 4.015 4.340 0.000 0.000 0.207 133 Q C 2.069 178.084 176.000 0.026 0.000 0.984 133 Q CA 1.980 57.782 55.803 -0.003 0.000 0.869 133 Q CB -0.803 27.927 28.738 -0.012 0.000 0.906 133 Q HN 0.590 nan 8.270 nan 0.000 0.426 134 H N 1.282 120.326 119.070 -0.044 0.000 2.426 134 H HA -0.105 4.451 4.556 0.000 0.000 0.298 134 H C 0.517 175.831 175.328 -0.022 0.000 1.107 134 H CA 1.776 57.805 56.048 -0.032 0.000 1.298 134 H CB 0.344 30.085 29.762 -0.034 0.000 1.377 134 H HN 0.575 nan 8.280 nan 0.000 0.519 135 T N -1.778 112.709 114.554 -0.113 0.000 3.331 135 T HA 0.193 4.543 4.350 0.000 0.000 0.282 135 T C -0.568 174.088 174.700 -0.072 0.000 1.010 135 T CA -0.649 61.364 62.100 -0.144 0.000 0.928 135 T CB 0.423 69.233 68.868 -0.097 0.000 1.154 135 T HN 0.159 nan 8.240 nan 0.000 0.516 136 D N 0.756 121.123 120.400 -0.055 0.000 2.591 136 D HA 0.223 4.863 4.640 0.000 0.000 0.222 136 D C 0.590 176.874 176.300 -0.028 0.000 1.360 136 D CA -0.506 53.474 54.000 -0.033 0.000 0.967 136 D CB 1.239 42.028 40.800 -0.018 0.000 1.456 136 D HN -0.040 nan 8.370 nan 0.000 0.588 137 I N 2.585 123.139 120.570 -0.027 0.000 2.353 137 I HA -0.140 4.030 4.170 0.000 0.000 0.248 137 I C 1.911 178.023 176.117 -0.009 0.000 1.119 137 I CA 0.518 61.806 61.300 -0.019 0.000 1.417 137 I CB -0.873 37.116 38.000 -0.019 0.000 1.078 137 I HN 0.371 nan 8.210 nan 0.000 0.421 138 N N 1.430 120.126 118.700 -0.007 0.000 2.104 138 N HA -0.149 4.591 4.740 0.000 0.000 0.190 138 N C 1.974 177.485 175.510 0.002 0.000 1.024 138 N CA 1.350 54.400 53.050 0.000 0.000 0.853 138 N CB -0.291 38.197 38.487 0.002 0.000 1.008 138 N HN 0.367 nan 8.380 nan 0.000 0.424 139 I N 0.740 121.308 120.570 -0.004 0.000 2.252 139 I HA -0.179 3.991 4.170 0.000 0.000 0.245 139 I C 2.284 178.396 176.117 -0.008 0.000 1.102 139 I CA 0.785 62.080 61.300 -0.008 0.000 1.385 139 I CB -0.329 37.663 38.000 -0.014 0.000 1.064 139 I HN 0.051 nan 8.210 nan 0.000 0.414 140 A N 0.844 123.660 122.820 -0.006 0.000 1.883 140 A HA -0.275 4.045 4.320 0.000 0.000 0.217 140 A C 2.391 179.981 177.584 0.009 0.000 1.186 140 A CA 1.930 53.966 52.037 -0.001 0.000 0.624 140 A CB -0.549 18.451 19.000 -0.000 0.000 0.822 140 A HN 0.309 nan 8.150 nan 0.000 0.444 141 K N -0.609 119.797 120.400 0.010 0.000 2.002 141 K HA -0.108 4.212 4.320 0.000 0.000 0.209 141 K C 2.234 178.852 176.600 0.031 0.000 1.048 141 K CA 1.247 57.545 56.287 0.019 0.000 0.930 141 K CB -0.321 32.187 32.500 0.014 0.000 0.714 141 K HN 0.400 nan 8.250 nan 0.000 0.438 142 A N 0.910 123.747 122.820 0.029 0.000 1.972 142 A HA -0.146 4.174 4.320 0.000 0.000 0.219 142 A C 1.981 179.607 177.584 0.070 0.000 1.169 142 A CA 1.163 53.227 52.037 0.045 0.000 0.635 142 A CB -0.443 18.576 19.000 0.032 0.000 0.810 142 A HN 0.351 nan 8.150 nan 0.000 0.446 143 L N -0.521 120.724 121.223 0.037 0.000 2.072 143 L HA 0.077 4.417 4.340 0.000 0.000 0.205 143 L C 2.661 179.592 176.870 0.101 0.000 1.079 143 L CA 1.918 56.780 54.840 0.037 0.000 0.752 143 L CB -0.750 41.293 42.059 -0.025 0.000 0.906 143 L HN 0.316 nan 8.230 nan 0.000 0.436 144 A N -0.610 122.252 122.820 0.070 0.000 1.902 144 A HA -0.248 4.072 4.320 0.000 0.000 0.217 144 A C 2.243 179.878 177.584 0.085 0.000 1.181 144 A CA 1.740 53.819 52.037 0.071 0.000 0.623 144 A CB -0.712 18.314 19.000 0.044 0.000 0.818 144 A HN 0.527 nan 8.150 nan 0.000 0.443 145 E N -0.679 119.571 120.200 0.083 0.000 2.110 145 E HA -0.182 4.168 4.350 0.000 0.000 0.193 145 E C 1.600 178.258 176.600 0.096 0.000 0.988 145 E CA 1.421 57.865 56.400 0.072 0.000 0.804 145 E CB -0.542 29.193 29.700 0.058 0.000 0.745 145 E HN 0.557 nan 8.360 nan 0.000 0.458 146 F N 0.924 120.871 119.950 -0.004 0.000 2.102 146 F HA -0.100 4.427 4.527 0.000 0.000 0.298 146 F C 2.217 178.019 175.800 0.003 0.000 1.105 146 F CA 1.884 59.879 58.000 -0.007 0.000 1.239 146 F CB -0.100 38.893 39.000 -0.012 0.000 0.991 146 F HN -0.059 nan 8.300 nan 0.000 0.474 147 R N -0.001 120.659 120.500 0.266 0.000 2.092 147 R HA -0.063 4.277 4.340 0.000 0.000 0.231 147 R C 2.480 178.808 176.300 0.046 0.000 1.119 147 R CA 1.066 57.262 56.100 0.159 0.000 0.970 147 R CB -0.809 29.591 30.300 0.166 0.000 0.864 147 R HN 0.385 nan 8.270 nan 0.000 0.440 148 A N 1.333 124.177 122.820 0.039 0.000 1.883 148 A HA -0.231 4.089 4.320 0.000 0.000 0.217 148 A C 2.110 179.687 177.584 -0.013 0.000 1.186 148 A CA 1.497 53.544 52.037 0.017 0.000 0.624 148 A CB -0.451 18.562 19.000 0.021 0.000 0.822 148 A HN 0.254 nan 8.150 nan 0.000 0.444 149 E N 0.379 120.544 120.200 -0.058 0.000 2.058 149 E HA -0.279 4.071 4.350 0.000 0.000 0.194 149 E C 2.324 178.866 176.600 -0.096 0.000 0.997 149 E CA 1.875 58.215 56.400 -0.098 0.000 0.801 149 E CB -0.373 29.218 29.700 -0.182 0.000 0.746 149 E HN 0.896 nan 8.360 nan 0.000 0.450 150 Q N -0.584 119.112 119.800 -0.175 0.000 2.224 150 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 150 Q C 1.888 177.909 176.000 0.034 0.000 0.970 150 Q CA 1.774 57.520 55.803 -0.095 0.000 0.865 150 Q CB -0.366 28.273 28.738 -0.166 0.000 0.922 150 Q HN 0.050 nan 8.270 nan 0.000 0.445 151 T N 0.739 115.305 114.554 0.020 0.000 2.812 151 T HA -0.055 4.295 4.350 0.000 0.000 0.264 151 T C 1.739 176.461 174.700 0.036 0.000 1.042 151 T CA 1.199 63.317 62.100 0.031 0.000 1.140 151 T CB -0.119 68.764 68.868 0.025 0.000 0.870 151 T HN 0.313 nan 8.240 nan 0.000 0.445 152 R N -0.163 120.362 120.500 0.043 0.000 2.081 152 R HA -0.060 4.280 4.340 0.000 0.000 0.235 152 R C 2.137 178.493 176.300 0.094 0.000 1.131 152 R CA 1.242 57.373 56.100 0.051 0.000 0.960 152 R CB -0.404 29.923 30.300 0.044 0.000 0.856 152 R HN 0.317 nan 8.270 nan 0.000 0.436 153 F N 0.351 120.268 119.950 -0.055 0.000 2.171 153 F HA -0.165 4.362 4.527 0.000 0.000 0.300 153 F C 1.788 177.565 175.800 -0.038 0.000 1.090 153 F CA 1.182 59.150 58.000 -0.052 0.000 1.293 153 F CB -0.261 38.696 39.000 -0.072 0.000 1.013 153 F HN -0.211 nan 8.300 nan 0.000 0.486 154 V N 0.361 120.213 119.914 -0.103 0.000 2.379 154 V HA -0.257 3.863 4.120 0.000 0.000 0.245 154 V C 2.512 178.519 176.094 -0.145 0.000 1.044 154 V CA 1.603 63.787 62.300 -0.193 0.000 1.036 154 V CB -0.662 31.111 31.823 -0.083 0.000 0.664 154 V HN 0.311 nan 8.190 nan 0.000 0.453 155 L N -0.163 121.016 121.223 -0.072 0.000 2.131 155 L HA -0.159 4.181 4.340 0.000 0.000 0.210 155 L C 2.342 179.173 176.870 -0.064 0.000 1.092 155 L CA 1.598 56.406 54.840 -0.053 0.000 0.759 155 L CB -0.547 41.499 42.059 -0.022 0.000 0.903 155 L HN 0.415 nan 8.230 nan 0.000 0.435 156 E N -0.311 119.847 120.200 -0.070 0.000 2.478 156 E HA 0.009 4.359 4.350 0.000 0.000 0.194 156 E C 0.139 176.674 176.600 -0.109 0.000 1.045 156 E CA 0.097 56.461 56.400 -0.061 0.000 0.868 156 E CB 0.235 29.927 29.700 -0.013 0.000 0.885 156 E HN 0.423 nan 8.360 nan 0.000 0.505 157 N N 1.215 119.796 118.700 -0.198 0.000 2.757 157 N HA 0.087 4.827 4.740 0.000 0.000 0.296 157 N C -2.063 173.332 175.510 -0.192 0.000 1.874 157 N CA -0.698 52.215 53.050 -0.229 0.000 0.885 157 N CB 1.200 39.438 38.487 -0.414 0.000 1.242 157 N HN 0.107 nan 8.380 nan 0.000 0.488 158 P HA -0.075 nan 4.420 nan 0.000 0.219 158 P C 0.182 177.434 177.300 -0.080 0.000 1.150 158 P CA 1.037 64.081 63.100 -0.094 0.000 0.814 158 P CB 0.431 32.092 31.700 -0.065 0.000 0.787 159 D N 1.131 121.487 120.400 -0.073 0.000 2.365 159 D HA 0.091 4.731 4.640 0.000 0.000 0.237 159 D C -1.379 174.886 176.300 -0.058 0.000 1.190 159 D CA -2.411 51.556 54.000 -0.055 0.000 0.867 159 D CB 0.975 41.750 40.800 -0.043 0.000 1.050 159 D HN 0.068 nan 8.370 nan 0.000 0.491 160 P HA -0.072 nan 4.420 nan 0.000 0.231 160 P C 0.670 177.950 177.300 -0.034 0.000 1.158 160 P CA 0.432 63.503 63.100 -0.048 0.000 0.763 160 P CB 0.252 31.929 31.700 -0.038 0.000 0.805 161 R N 0.298 120.781 120.500 -0.029 0.000 2.313 161 R HA 0.052 4.392 4.340 0.000 0.000 0.199 161 R C 1.000 177.288 176.300 -0.019 0.000 0.958 161 R CA 0.128 56.216 56.100 -0.021 0.000 1.047 161 R CB -0.214 30.076 30.300 -0.018 0.000 0.955 161 R HN 0.521 nan 8.270 nan 0.000 0.481 162 E N 0.000 120.185 120.200 -0.026 0.000 2.725 162 E HA 0.000 4.350 4.350 0.000 0.000 0.291 162 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 162 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440