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 1zab_1_A DATA FIRST_RESID 10 DATA SEQUENCE VEPEHVQRLL LSSREAKKSA YCPYSRFPVG AALLTGDGRI FSGCNIENAC DATA SEQUENCE YPLGVCAERT AIQKAISEGY KDFRAIAISS DLQEEFISPC GACRQVMREF DATA SEQUENCE GTDWAVYMTK PDGTFVVRTV QELLPASFGP EDLQKIQ 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.125 176.094 0.051 0.000 1.182 10 V CA 0.000 62.322 62.300 0.036 0.000 1.235 10 V CB 0.000 31.844 31.823 0.034 0.000 1.184 11 E N 2.241 122.476 120.200 0.058 0.000 2.283 11 E HA 0.465 4.814 4.350 -0.000 0.000 0.267 11 E C -2.511 174.108 176.600 0.031 0.000 1.045 11 E CA -1.973 54.471 56.400 0.073 0.000 0.884 11 E CB 0.814 30.576 29.700 0.103 0.000 1.106 11 E HN 0.382 nan 8.360 nan 0.000 0.408 12 P HA -0.050 nan 4.420 nan 0.000 0.269 12 P C 0.846 178.133 177.300 -0.021 0.000 1.217 12 P CA 0.104 63.225 63.100 0.035 0.000 0.783 12 P CB 0.655 32.413 31.700 0.096 0.000 0.898 13 E N 1.804 122.027 120.200 0.039 0.000 2.118 13 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 13 E C 1.556 178.154 176.600 -0.005 0.000 0.992 13 E CA 1.419 57.830 56.400 0.017 0.000 0.804 13 E CB -0.253 29.472 29.700 0.042 0.000 0.741 13 E HN 0.620 nan 8.360 nan 0.000 0.458 14 H N -0.568 118.474 119.070 -0.047 0.000 2.457 14 H HA -0.022 4.534 4.556 -0.000 0.000 0.294 14 H C 2.029 177.260 175.328 -0.161 0.000 1.064 14 H CA 1.163 57.163 56.048 -0.080 0.000 1.330 14 H CB -0.440 29.291 29.762 -0.051 0.000 1.395 14 H HN 0.042 nan 8.280 nan 0.000 0.541 15 V N 1.671 121.119 119.914 -0.776 0.000 2.379 15 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 15 V C 2.758 178.605 176.094 -0.412 0.000 1.044 15 V CA 1.710 63.554 62.300 -0.759 0.000 1.036 15 V CB -0.493 30.947 31.823 -0.638 0.000 0.664 15 V HN 0.357 nan 8.190 nan 0.000 0.453 16 Q N -0.140 119.520 119.800 -0.234 0.000 2.061 16 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 16 Q C 2.498 178.421 176.000 -0.128 0.000 0.984 16 Q CA 1.776 57.503 55.803 -0.128 0.000 0.846 16 Q CB -0.270 28.428 28.738 -0.067 0.000 0.902 16 Q HN 0.568 nan 8.270 nan 0.000 0.421 17 R N 0.377 120.804 120.500 -0.122 0.000 2.083 17 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 17 R C 2.396 178.620 176.300 -0.125 0.000 1.137 17 R CA 1.211 57.253 56.100 -0.097 0.000 0.951 17 R CB -0.433 29.827 30.300 -0.066 0.000 0.851 17 R HN 0.241 nan 8.270 nan 0.000 0.434 18 L N 0.648 121.755 121.223 -0.193 0.000 1.989 18 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 18 L C 2.419 179.179 176.870 -0.184 0.000 1.071 18 L CA 1.456 56.166 54.840 -0.217 0.000 0.749 18 L CB -0.477 41.345 42.059 -0.395 0.000 0.890 18 L HN 0.233 nan 8.230 nan 0.000 0.431 19 L N -1.290 119.809 121.223 -0.208 0.000 2.046 19 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 19 L C 2.543 179.372 176.870 -0.067 0.000 1.077 19 L CA 0.748 55.517 54.840 -0.119 0.000 0.747 19 L CB -0.575 41.432 42.059 -0.086 0.000 0.896 19 L HN 0.233 nan 8.230 nan 0.000 0.432 20 L N -0.367 120.814 121.223 -0.069 0.000 2.056 20 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 20 L C 2.720 179.561 176.870 -0.048 0.000 1.078 20 L CA 1.632 56.443 54.840 -0.049 0.000 0.749 20 L CB -0.847 41.184 42.059 -0.047 0.000 0.901 20 L HN 0.121 nan 8.230 nan 0.000 0.433 21 S N -0.804 114.860 115.700 -0.059 0.000 2.383 21 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 21 S C 2.085 176.661 174.600 -0.041 0.000 1.026 21 S CA 1.303 59.472 58.200 -0.053 0.000 0.981 21 S CB -0.322 62.840 63.200 -0.063 0.000 0.818 21 S HN 0.677 nan 8.310 nan 0.000 0.472 22 S N 2.062 117.738 115.700 -0.041 0.000 2.383 22 S HA -0.027 4.442 4.470 -0.000 0.000 0.227 22 S C 1.779 176.366 174.600 -0.022 0.000 1.026 22 S CA 0.609 58.795 58.200 -0.024 0.000 0.981 22 S CB -0.335 62.854 63.200 -0.018 0.000 0.818 22 S HN 0.377 nan 8.310 nan 0.000 0.472 23 R N 0.982 121.467 120.500 -0.025 0.000 2.092 23 R HA 0.003 4.343 4.340 -0.000 0.000 0.231 23 R C 2.525 178.808 176.300 -0.028 0.000 1.119 23 R CA 1.480 57.565 56.100 -0.025 0.000 0.970 23 R CB -0.265 30.023 30.300 -0.021 0.000 0.864 23 R HN 0.520 nan 8.270 nan 0.000 0.440 24 E N 0.802 120.986 120.200 -0.028 0.000 2.072 24 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 24 E C 1.775 178.361 176.600 -0.022 0.000 0.982 24 E CA 1.447 57.831 56.400 -0.026 0.000 0.803 24 E CB -0.146 29.537 29.700 -0.029 0.000 0.755 24 E HN 0.276 nan 8.360 nan 0.000 0.453 25 A N 1.089 123.897 122.820 -0.020 0.000 1.978 25 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 25 A C 2.157 179.735 177.584 -0.009 0.000 1.170 25 A CA 1.860 53.890 52.037 -0.011 0.000 0.636 25 A CB -0.661 18.334 19.000 -0.007 0.000 0.810 25 A HN 0.275 nan 8.150 nan 0.000 0.448 26 K N 0.075 120.464 120.400 -0.018 0.000 2.211 26 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 26 K C 1.709 178.293 176.600 -0.026 0.000 1.047 26 K CA 1.517 57.788 56.287 -0.028 0.000 0.935 26 K CB -0.140 32.331 32.500 -0.049 0.000 0.728 26 K HN 0.510 nan 8.250 nan 0.000 0.452 27 K N -0.299 120.088 120.400 -0.021 0.000 2.283 27 K HA -0.037 4.282 4.320 -0.000 0.000 0.202 27 K C 1.610 178.209 176.600 -0.003 0.000 1.048 27 K CA 1.194 57.470 56.287 -0.017 0.000 0.948 27 K CB 0.144 32.634 32.500 -0.017 0.000 0.742 27 K HN 0.016 nan 8.250 nan 0.000 0.458 28 S N 0.772 116.476 115.700 0.007 0.000 2.593 28 S HA 0.137 4.607 4.470 -0.000 0.000 0.217 28 S C 0.498 175.128 174.600 0.051 0.000 0.966 28 S CA -0.257 57.959 58.200 0.025 0.000 0.914 28 S CB 0.194 63.407 63.200 0.022 0.000 0.776 28 S HN 0.344 nan 8.310 nan 0.000 0.523 29 A N 1.638 124.479 122.820 0.036 0.000 2.587 29 A HA 0.109 4.429 4.320 -0.000 0.000 0.235 29 A C -0.339 177.302 177.584 0.095 0.000 1.044 29 A CA 0.500 52.569 52.037 0.053 0.000 0.754 29 A CB -0.332 18.673 19.000 0.007 0.000 0.968 29 A HN 0.471 nan 8.150 nan 0.000 0.509 30 Y N 3.165 123.463 120.300 -0.004 0.000 2.712 30 Y HA 0.435 4.985 4.550 -0.000 0.000 0.328 30 Y C 0.182 176.077 175.900 -0.009 0.000 0.995 30 Y CA -1.257 56.835 58.100 -0.012 0.000 1.283 30 Y CB 0.956 39.419 38.460 0.005 0.000 1.092 30 Y HN 0.849 nan 8.280 nan 0.000 0.519 31 C N 5.324 124.398 119.300 -0.376 0.000 3.359 31 C HA 0.395 4.855 4.460 -0.000 0.000 0.194 31 C C -1.689 173.057 174.990 -0.406 0.000 1.659 31 C CA -1.528 57.303 59.018 -0.311 0.000 1.338 31 C CB -0.170 27.515 27.740 -0.093 0.000 2.109 31 C HN 0.618 nan 8.230 nan 0.000 0.518 32 P HA -0.096 nan 4.420 nan 0.000 0.226 32 P C 0.765 177.721 177.300 -0.573 0.000 1.153 32 P CA 1.329 64.036 63.100 -0.655 0.000 0.777 32 P CB 0.058 31.261 31.700 -0.829 0.000 0.794 33 Y N 0.859 121.058 120.300 -0.168 0.000 2.262 33 Y HA -0.027 4.522 4.550 -0.000 0.000 0.295 33 Y C 2.923 178.766 175.900 -0.094 0.000 1.121 33 Y CA 1.331 59.374 58.100 -0.095 0.000 1.144 33 Y CB -0.747 37.627 38.460 -0.143 0.000 1.043 33 Y HN 0.035 nan 8.280 nan 0.000 0.528 34 S N -0.758 114.942 115.700 -0.001 0.000 2.486 34 S HA 0.058 4.528 4.470 -0.000 0.000 0.220 34 S C 0.868 175.503 174.600 0.059 0.000 1.011 34 S CA -0.215 57.992 58.200 0.012 0.000 0.921 34 S CB 0.041 63.234 63.200 -0.012 0.000 0.785 34 S HN 0.270 nan 8.310 nan 0.000 0.517 35 R N -0.122 120.380 120.500 0.005 0.000 3.627 35 R HA -0.160 4.180 4.340 -0.000 0.000 0.281 35 R C -0.847 175.497 176.300 0.074 0.000 1.140 35 R CA 0.668 56.767 56.100 -0.002 0.000 0.761 35 R CB -2.882 27.417 30.300 -0.003 0.000 1.181 35 R HN 0.630 nan 8.270 nan 0.000 0.472 36 F N 2.420 122.332 119.950 -0.064 0.000 2.453 36 F HA 0.371 4.898 4.527 -0.000 0.000 0.358 36 F C -1.878 173.898 175.800 -0.040 0.000 1.129 36 F CA -2.463 55.511 58.000 -0.044 0.000 1.200 36 F CB 1.128 40.106 39.000 -0.038 0.000 1.431 36 F HN -0.145 nan 8.300 nan 0.000 0.503 37 P HA 0.175 nan 4.420 nan 0.000 0.271 37 P C -1.087 176.081 177.300 -0.221 0.000 1.216 37 P CA 0.116 63.121 63.100 -0.158 0.000 0.771 37 P CB 2.146 33.764 31.700 -0.138 0.000 0.864 38 V N 2.771 122.642 119.914 -0.073 0.000 2.760 38 V HA 0.739 4.859 4.120 -0.000 0.000 0.309 38 V C 0.538 176.629 176.094 -0.005 0.000 1.077 38 V CA -0.509 61.768 62.300 -0.038 0.000 0.910 38 V CB 2.256 34.122 31.823 0.072 0.000 1.008 38 V HN 0.830 nan 8.190 nan 0.000 0.424 39 G N 1.839 110.634 108.800 -0.008 0.000 2.533 39 G HA2 0.911 4.871 3.960 -0.000 0.000 0.304 39 G HA3 0.911 4.871 3.960 -0.000 0.000 0.304 39 G C -1.096 173.812 174.900 0.013 0.000 1.263 39 G CA -0.284 44.817 45.100 0.002 0.000 0.964 39 G HN 1.231 nan 8.290 nan 0.000 0.479 40 A N -0.703 122.126 122.820 0.015 0.000 2.572 40 A HA 0.947 5.267 4.320 -0.000 0.000 0.295 40 A C -0.664 176.926 177.584 0.010 0.000 1.072 40 A CA -0.133 51.915 52.037 0.019 0.000 0.691 40 A CB 1.754 20.773 19.000 0.031 0.000 1.291 40 A HN 2.208 nan 8.150 nan 0.000 0.404 41 A N 0.942 123.766 122.820 0.007 0.000 2.353 41 A HA 0.657 4.977 4.320 -0.000 0.000 0.299 41 A C -1.378 176.217 177.584 0.017 0.000 1.089 41 A CA -0.388 51.647 52.037 -0.004 0.000 0.736 41 A CB 0.991 19.970 19.000 -0.036 0.000 1.195 41 A HN 1.740 nan 8.150 nan 0.000 0.447 42 L N 3.135 124.374 121.223 0.027 0.000 2.296 42 L HA 0.732 5.071 4.340 -0.000 0.000 0.286 42 L C -1.078 175.825 176.870 0.054 0.000 1.023 42 L CA -0.737 54.123 54.840 0.033 0.000 0.812 42 L CB 1.364 43.370 42.059 -0.087 0.000 1.223 42 L HN 0.635 nan 8.230 nan 0.000 0.421 43 L N 5.467 126.747 121.223 0.094 0.000 2.272 43 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 43 L C 0.324 177.286 176.870 0.153 0.000 1.032 43 L CA 0.128 55.027 54.840 0.098 0.000 0.810 43 L CB 1.231 43.354 42.059 0.107 0.000 1.205 43 L HN 0.882 nan 8.230 nan 0.000 0.422 44 T N 1.141 115.793 114.554 0.164 0.000 2.824 44 T HA 0.419 4.768 4.350 -0.000 0.000 0.277 44 T C 1.263 176.047 174.700 0.140 0.000 0.975 44 T CA -0.170 62.073 62.100 0.239 0.000 0.966 44 T CB 1.037 70.105 68.868 0.333 0.000 1.054 44 T HN 0.668 nan 8.240 nan 0.000 0.533 45 G N 0.550 109.416 108.800 0.109 0.000 2.422 45 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 45 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 45 G C 1.127 176.057 174.900 0.051 0.000 1.146 45 G CA 0.875 46.005 45.100 0.051 0.000 0.769 45 G HN 0.959 nan 8.290 nan 0.000 0.547 46 D N -0.239 120.216 120.400 0.091 0.000 2.349 46 D HA 0.171 4.811 4.640 -0.000 0.000 0.224 46 D C 1.650 177.983 176.300 0.056 0.000 1.029 46 D CA 0.880 54.926 54.000 0.076 0.000 0.879 46 D CB -0.294 40.575 40.800 0.115 0.000 0.906 46 D HN 0.513 nan 8.370 nan 0.000 0.528 47 G N 1.002 109.830 108.800 0.046 0.000 2.194 47 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.236 47 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.236 47 G C 0.311 175.197 174.900 -0.024 0.000 0.987 47 G CA 0.025 45.133 45.100 0.012 0.000 0.635 47 G HN 0.574 nan 8.290 nan 0.000 0.520 48 R N 0.335 120.812 120.500 -0.039 0.000 2.490 48 R HA 0.676 5.016 4.340 -0.000 0.000 0.278 48 R C -0.128 176.025 176.300 -0.244 0.000 1.069 48 R CA -0.405 55.577 56.100 -0.196 0.000 1.080 48 R CB 0.252 30.358 30.300 -0.323 0.000 1.030 48 R HN 0.241 nan 8.270 nan 0.000 0.491 49 I N 4.408 124.763 120.570 -0.359 0.000 2.406 49 I HA 0.291 4.460 4.170 -0.000 0.000 0.290 49 I C -0.995 174.840 176.117 -0.470 0.000 0.999 49 I CA -0.679 60.455 61.300 -0.276 0.000 1.124 49 I CB 1.474 39.378 38.000 -0.160 0.000 1.289 49 I HN 0.508 nan 8.210 nan 0.000 0.441 50 F N 4.021 123.877 119.950 -0.157 0.000 2.458 50 F HA 0.400 4.927 4.527 -0.000 0.000 0.336 50 F C 0.663 176.396 175.800 -0.111 0.000 1.114 50 F CA -0.489 57.420 58.000 -0.152 0.000 0.987 50 F CB 2.011 40.896 39.000 -0.193 0.000 1.130 50 F HN 0.404 nan 8.300 nan 0.000 0.458 51 S N 1.725 117.464 115.700 0.064 0.000 2.690 51 S HA 0.987 5.457 4.470 -0.000 0.000 0.291 51 S C -0.270 174.355 174.600 0.041 0.000 1.138 51 S CA -0.449 57.769 58.200 0.028 0.000 1.013 51 S CB 1.934 65.131 63.200 -0.005 0.000 1.053 51 S HN 0.994 nan 8.310 nan 0.000 0.539 52 G N -0.953 107.862 108.800 0.026 0.000 2.660 52 G HA2 0.628 4.587 3.960 -0.000 0.000 0.290 52 G HA3 0.628 4.587 3.960 -0.000 0.000 0.290 52 G C -0.874 174.043 174.900 0.028 0.000 1.432 52 G CA -0.255 44.862 45.100 0.029 0.000 0.807 52 G HN 1.789 nan 8.290 nan 0.000 0.485 53 C N -0.173 119.149 119.300 0.037 0.000 3.288 53 C HA 0.823 5.283 4.460 -0.000 0.000 0.318 53 C C -0.441 174.586 174.990 0.062 0.000 1.356 53 C CA -1.456 57.588 59.018 0.043 0.000 1.359 53 C CB 1.289 29.053 27.740 0.040 0.000 1.688 53 C HN 1.014 nan 8.230 nan 0.000 0.467 54 N N 0.645 119.388 118.700 0.071 0.000 2.525 54 N HA 0.513 5.253 4.740 -0.000 0.000 0.271 54 N C -1.007 174.576 175.510 0.121 0.000 1.194 54 N CA -0.301 52.803 53.050 0.089 0.000 0.964 54 N CB 0.549 39.093 38.487 0.095 0.000 1.126 54 N HN 0.862 nan 8.380 nan 0.000 0.452 55 I N 0.539 121.196 120.570 0.145 0.000 2.542 55 I HA 0.154 4.324 4.170 -0.000 0.000 0.278 55 I C 0.106 176.379 176.117 0.260 0.000 1.069 55 I CA -0.532 60.913 61.300 0.240 0.000 1.100 55 I CB 1.099 39.194 38.000 0.157 0.000 1.204 55 I HN 0.423 nan 8.210 nan 0.000 0.470 56 E N 4.439 124.827 120.200 0.314 0.000 2.405 56 E HA 0.328 4.678 4.350 -0.000 0.000 0.253 56 E C -0.415 176.431 176.600 0.410 0.000 1.257 56 E CA -0.658 55.901 56.400 0.265 0.000 0.960 56 E CB 1.075 30.898 29.700 0.205 0.000 1.077 56 E HN 0.423 nan 8.360 nan 0.000 0.512 57 N N -1.081 117.788 118.700 0.281 0.000 2.329 57 N HA 0.192 4.932 4.740 -0.000 0.000 0.282 57 N C -0.048 175.437 175.510 -0.043 0.000 1.198 57 N CA 0.018 53.214 53.050 0.243 0.000 0.790 57 N CB 1.868 40.438 38.487 0.138 0.000 1.579 57 N HN 0.442 nan 8.380 nan 0.000 0.475 58 A N 1.676 124.486 122.820 -0.016 0.000 1.927 58 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 58 A C 1.244 178.705 177.584 -0.205 0.000 1.185 58 A CA 1.234 53.112 52.037 -0.264 0.000 0.639 58 A CB -0.652 18.366 19.000 0.030 0.000 0.820 58 A HN 0.620 nan 8.150 nan 0.000 0.451 59 C N -0.014 119.254 119.300 -0.053 0.000 2.192 59 C HA 0.512 4.972 4.460 -0.000 0.000 0.337 59 C C 1.445 176.485 174.990 0.083 0.000 1.103 59 C CA -0.932 58.073 59.018 -0.022 0.000 1.581 59 C CB -2.550 25.184 27.740 -0.010 0.000 2.070 59 C HN 0.634 nan 8.230 nan 0.000 0.485 60 Y N 3.477 123.678 120.300 -0.166 0.000 2.073 60 Y HA -0.269 4.281 4.550 -0.000 0.000 0.270 60 Y C -0.037 175.835 175.900 -0.046 0.000 1.226 60 Y CA 1.628 59.661 58.100 -0.112 0.000 1.117 60 Y CB -1.293 37.109 38.460 -0.096 0.000 0.939 60 Y HN 0.561 nan 8.280 nan 0.000 0.504 61 P HA -0.170 nan 4.420 nan 0.000 0.223 61 P C 0.762 178.096 177.300 0.058 0.000 1.144 61 P CA 1.339 64.483 63.100 0.073 0.000 0.783 61 P CB -0.085 31.642 31.700 0.046 0.000 0.771 62 L N -2.065 119.195 121.223 0.062 0.000 2.611 62 L HA 0.222 4.562 4.340 -0.000 0.000 0.229 62 L C 1.505 178.417 176.870 0.070 0.000 1.137 62 L CA 0.003 54.878 54.840 0.058 0.000 0.901 62 L CB -0.790 41.302 42.059 0.055 0.000 1.098 62 L HN -0.085 nan 8.230 nan 0.000 0.456 63 G N -1.044 107.798 108.800 0.070 0.000 2.621 63 G HA2 0.424 4.384 3.960 -0.000 0.000 0.271 63 G HA3 0.424 4.384 3.960 -0.000 0.000 0.271 63 G C -1.058 173.884 174.900 0.069 0.000 1.236 63 G CA -0.141 45.008 45.100 0.082 0.000 0.958 63 G HN -0.110 nan 8.290 nan 0.000 0.512 64 V N -1.351 118.609 119.914 0.077 0.000 3.007 64 V HA 0.522 4.642 4.120 -0.000 0.000 0.311 64 V C -0.294 175.841 176.094 0.068 0.000 1.120 64 V CA -0.878 61.462 62.300 0.066 0.000 0.980 64 V CB 1.627 33.488 31.823 0.064 0.000 1.033 64 V HN 0.987 nan 8.190 nan 0.000 0.429 65 C N 3.561 122.898 119.300 0.062 0.000 2.422 65 C HA 0.632 5.091 4.460 -0.000 0.000 0.364 65 C C 2.062 177.089 174.990 0.063 0.000 1.251 65 C CA 0.237 59.294 59.018 0.066 0.000 2.441 65 C CB 0.909 28.686 27.740 0.061 0.000 2.393 65 C HN 1.131 nan 8.230 nan 0.000 0.606 66 A N 0.970 123.829 122.820 0.065 0.000 1.908 66 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 66 A C 1.867 179.477 177.584 0.044 0.000 1.181 66 A CA 2.108 54.177 52.037 0.053 0.000 0.627 66 A CB -0.567 18.464 19.000 0.051 0.000 0.818 66 A HN 0.945 nan 8.150 nan 0.000 0.445 67 E N -0.145 120.084 120.200 0.048 0.000 2.058 67 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 67 E C 2.206 178.831 176.600 0.042 0.000 0.997 67 E CA 1.586 58.013 56.400 0.045 0.000 0.801 67 E CB -0.265 29.465 29.700 0.050 0.000 0.746 67 E HN 0.616 nan 8.360 nan 0.000 0.450 68 R N 0.019 120.551 120.500 0.054 0.000 2.115 68 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 68 R C 2.297 178.615 176.300 0.030 0.000 1.111 68 R CA 1.498 57.632 56.100 0.057 0.000 0.976 68 R CB -0.416 29.927 30.300 0.071 0.000 0.870 68 R HN 0.145 nan 8.270 nan 0.000 0.445 69 T N 0.996 115.568 114.554 0.029 0.000 2.746 69 T HA -0.137 4.212 4.350 -0.000 0.000 0.267 69 T C 1.953 176.649 174.700 -0.006 0.000 1.039 69 T CA 1.498 63.610 62.100 0.020 0.000 1.142 69 T CB -0.166 68.721 68.868 0.033 0.000 0.866 69 T HN 0.386 nan 8.240 nan 0.000 0.444 70 A N 1.026 123.839 122.820 -0.011 0.000 1.873 70 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 70 A C 2.272 179.763 177.584 -0.155 0.000 1.186 70 A CA 1.089 53.103 52.037 -0.037 0.000 0.616 70 A CB -0.694 18.297 19.000 -0.015 0.000 0.823 70 A HN 0.515 nan 8.150 nan 0.000 0.442 71 I N -0.601 119.871 120.570 -0.162 0.000 2.252 71 I HA -0.302 3.867 4.170 -0.000 0.000 0.245 71 I C 2.759 178.745 176.117 -0.219 0.000 1.102 71 I CA 1.461 62.593 61.300 -0.280 0.000 1.385 71 I CB -0.449 37.495 38.000 -0.094 0.000 1.064 71 I HN 0.428 nan 8.210 nan 0.000 0.414 72 Q N 0.605 120.342 119.800 -0.104 0.000 2.124 72 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 72 Q C 2.241 178.164 176.000 -0.128 0.000 0.977 72 Q CA 1.477 57.237 55.803 -0.072 0.000 0.850 72 Q CB -0.110 28.621 28.738 -0.011 0.000 0.901 72 Q HN 0.382 nan 8.270 nan 0.000 0.429 73 K N 0.517 120.824 120.400 -0.155 0.000 2.002 73 K HA -0.175 4.144 4.320 -0.000 0.000 0.209 73 K C 2.085 178.410 176.600 -0.458 0.000 1.048 73 K CA 1.195 57.376 56.287 -0.177 0.000 0.930 73 K CB -0.197 32.268 32.500 -0.059 0.000 0.714 73 K HN 0.171 nan 8.250 nan 0.000 0.438 74 A N 1.496 123.807 122.820 -0.849 0.000 1.873 74 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 74 A C 2.148 179.452 177.584 -0.466 0.000 1.193 74 A CA 1.989 53.214 52.037 -1.353 0.000 0.629 74 A CB -0.806 17.580 19.000 -1.024 0.000 0.826 74 A HN 0.391 nan 8.150 nan 0.000 0.447 75 I N 0.759 121.175 120.570 -0.257 0.000 2.264 75 I HA -0.267 3.902 4.170 -0.000 0.000 0.248 75 I C 2.801 178.862 176.117 -0.092 0.000 1.111 75 I CA 1.642 62.848 61.300 -0.156 0.000 1.382 75 I CB -0.258 37.618 38.000 -0.208 0.000 1.060 75 I HN 0.525 nan 8.210 nan 0.000 0.418 76 S N 0.120 115.765 115.700 -0.092 0.000 2.447 76 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 76 S C 1.576 176.177 174.600 0.002 0.000 1.006 76 S CA 0.855 59.035 58.200 -0.034 0.000 0.957 76 S CB -0.249 62.935 63.200 -0.026 0.000 0.773 76 S HN 0.438 nan 8.310 nan 0.000 0.507 77 E N 0.696 120.905 120.200 0.016 0.000 2.474 77 E HA 0.241 4.591 4.350 -0.000 0.000 0.195 77 E C 1.286 178.000 176.600 0.190 0.000 1.039 77 E CA 0.524 57.025 56.400 0.168 0.000 0.881 77 E CB 0.218 30.103 29.700 0.308 0.000 0.970 77 E HN 0.716 nan 8.360 nan 0.000 0.486 78 G N 1.156 109.987 108.800 0.053 0.000 2.159 78 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.227 78 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.227 78 G C -0.356 174.407 174.900 -0.229 0.000 0.986 78 G CA -0.267 44.771 45.100 -0.105 0.000 0.651 78 G HN 0.171 nan 8.290 nan 0.000 0.523 79 Y N 0.353 120.585 120.300 -0.113 0.000 2.335 79 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 79 Y C 1.245 176.974 175.900 -0.285 0.000 0.987 79 Y CA -0.674 57.363 58.100 -0.105 0.000 1.140 79 Y CB 1.691 40.188 38.460 0.062 0.000 1.173 79 Y HN 0.050 nan 8.280 nan 0.000 0.486 80 K N 0.483 120.636 120.400 -0.411 0.000 2.440 80 K HA 0.065 4.385 4.320 -0.000 0.000 0.207 80 K C -0.567 175.287 176.600 -1.243 0.000 1.112 80 K CA -0.036 55.722 56.287 -0.882 0.000 1.036 80 K CB 0.755 33.012 32.500 -0.406 0.000 0.935 80 K HN 0.456 nan 8.250 nan 0.000 0.564 81 D N 0.802 120.724 120.400 -0.796 0.000 2.428 81 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 81 D C -1.120 174.883 176.300 -0.495 0.000 1.123 81 D CA -0.383 53.271 54.000 -0.577 0.000 0.869 81 D CB 0.238 40.890 40.800 -0.247 0.000 1.032 81 D HN -0.202 nan 8.370 nan 0.000 0.506 82 F N 2.219 121.901 119.950 -0.446 0.000 2.443 82 F HA 0.459 4.986 4.527 -0.000 0.000 0.335 82 F C 1.667 177.262 175.800 -0.341 0.000 1.104 82 F CA -1.157 56.518 58.000 -0.541 0.000 1.013 82 F CB 1.642 39.920 39.000 -1.203 0.000 1.136 82 F HN 0.326 nan 8.300 nan 0.000 0.470 83 R N 1.413 122.009 120.500 0.159 0.000 2.123 83 R HA 0.654 4.994 4.340 -0.000 0.000 0.209 83 R C -0.340 176.229 176.300 0.448 0.000 1.078 83 R CA 0.815 57.057 56.100 0.236 0.000 1.028 83 R CB 0.442 30.828 30.300 0.142 0.000 0.939 83 R HN 0.782 nan 8.270 nan 0.000 0.463 84 A N 0.409 123.525 122.820 0.493 0.000 2.586 84 A HA 0.519 4.838 4.320 -0.000 0.000 0.291 84 A C -1.808 176.043 177.584 0.445 0.000 1.062 84 A CA -0.687 51.679 52.037 0.548 0.000 0.666 84 A CB 1.093 20.366 19.000 0.454 0.000 1.281 84 A HN 0.229 nan 8.150 nan 0.000 0.421 85 I N 0.231 121.017 120.570 0.360 0.000 2.607 85 I HA 0.718 4.888 4.170 -0.000 0.000 0.290 85 I C -0.298 175.912 176.117 0.155 0.000 1.129 85 I CA -0.598 60.832 61.300 0.218 0.000 1.042 85 I CB 1.820 39.951 38.000 0.220 0.000 1.242 85 I HN 1.183 nan 8.210 nan 0.000 0.421 86 A N 7.769 130.632 122.820 0.072 0.000 2.337 86 A HA 0.887 5.207 4.320 -0.000 0.000 0.331 86 A C -1.079 176.533 177.584 0.047 0.000 1.137 86 A CA -0.589 51.481 52.037 0.054 0.000 0.807 86 A CB 1.193 20.150 19.000 -0.073 0.000 1.250 86 A HN 0.635 nan 8.150 nan 0.000 0.468 87 I N 0.637 121.247 120.570 0.067 0.000 2.608 87 I HA 0.490 4.659 4.170 -0.000 0.000 0.295 87 I C -0.283 175.873 176.117 0.064 0.000 1.049 87 I CA -0.353 60.984 61.300 0.062 0.000 1.063 87 I CB 2.516 40.562 38.000 0.077 0.000 1.248 87 I HN 0.520 nan 8.210 nan 0.000 0.424 88 S N 2.707 118.429 115.700 0.036 0.000 2.536 88 S HA 0.762 5.231 4.470 -0.000 0.000 0.287 88 S C -0.603 173.976 174.600 -0.035 0.000 1.101 88 S CA -0.692 57.516 58.200 0.014 0.000 0.950 88 S CB 2.095 65.292 63.200 -0.004 0.000 1.056 88 S HN 0.808 nan 8.310 nan 0.000 0.481 89 S N 0.734 116.391 115.700 -0.073 0.000 2.794 89 S HA 0.572 5.042 4.470 -0.000 0.000 0.299 89 S C -0.888 173.578 174.600 -0.224 0.000 1.179 89 S CA -0.676 57.389 58.200 -0.224 0.000 0.838 89 S CB 1.021 64.068 63.200 -0.256 0.000 1.206 89 S HN 0.395 nan 8.310 nan 0.000 0.523 90 D N 0.392 120.581 120.400 -0.352 0.000 2.339 90 D HA 0.277 4.916 4.640 -0.000 0.000 0.217 90 D C -0.016 176.197 176.300 -0.146 0.000 1.050 90 D CA 0.144 54.011 54.000 -0.223 0.000 0.856 90 D CB -0.168 40.493 40.800 -0.231 0.000 0.922 90 D HN 0.402 nan 8.370 nan 0.000 0.518 91 L N 1.727 122.875 121.223 -0.124 0.000 2.485 91 L HA 0.058 4.397 4.340 -0.000 0.000 0.279 91 L C 1.583 178.421 176.870 -0.053 0.000 1.124 91 L CA 0.043 54.869 54.840 -0.024 0.000 0.888 91 L CB 0.653 42.753 42.059 0.070 0.000 1.217 91 L HN -0.158 nan 8.230 nan 0.000 0.464 92 Q N 1.466 121.232 119.800 -0.057 0.000 2.230 92 Q HA -0.090 4.249 4.340 -0.000 0.000 0.202 92 Q C 0.667 176.600 176.000 -0.112 0.000 0.963 92 Q CA 0.926 56.685 55.803 -0.074 0.000 0.866 92 Q CB 0.364 29.068 28.738 -0.056 0.000 0.931 92 Q HN 0.589 nan 8.270 nan 0.000 0.452 93 E N 0.366 120.504 120.200 -0.104 0.000 2.501 93 E HA 0.165 4.514 4.350 -0.000 0.000 0.200 93 E C -0.572 175.916 176.600 -0.187 0.000 1.016 93 E CA 0.178 56.495 56.400 -0.138 0.000 0.921 93 E CB 0.761 30.413 29.700 -0.079 0.000 1.034 93 E HN 0.104 nan 8.360 nan 0.000 0.468 94 E N -0.177 119.905 120.200 -0.197 0.000 2.321 94 E HA 0.315 4.665 4.350 -0.000 0.000 0.278 94 E C -1.388 175.106 176.600 -0.177 0.000 0.902 94 E CA -0.532 55.761 56.400 -0.178 0.000 0.758 94 E CB 1.078 30.767 29.700 -0.018 0.000 1.213 94 E HN -0.160 nan 8.360 nan 0.000 0.426 95 F N 3.319 123.302 119.950 0.055 0.000 2.504 95 F HA 0.200 4.727 4.527 -0.000 0.000 0.369 95 F C 0.938 176.783 175.800 0.076 0.000 1.082 95 F CA -0.509 57.532 58.000 0.068 0.000 1.216 95 F CB 0.328 39.367 39.000 0.066 0.000 1.108 95 F HN 0.376 nan 8.300 nan 0.000 0.554 96 I N 3.847 124.562 120.570 0.241 0.000 2.587 96 I HA 0.054 4.223 4.170 -0.000 0.000 0.284 96 I C 0.211 176.432 176.117 0.173 0.000 1.134 96 I CA 0.595 62.011 61.300 0.194 0.000 1.410 96 I CB 0.105 38.202 38.000 0.162 0.000 1.392 96 I HN 0.462 nan 8.210 nan 0.000 0.545 97 S N 8.837 124.622 115.700 0.142 0.000 2.509 97 S HA 0.723 5.193 4.470 -0.000 0.000 0.297 97 S C -2.525 172.117 174.600 0.070 0.000 1.118 97 S CA -1.319 56.937 58.200 0.094 0.000 1.074 97 S CB 1.072 64.319 63.200 0.077 0.000 1.038 97 S HN 0.611 nan 8.310 nan 0.000 0.498 98 P HA 0.279 nan 4.420 nan 0.000 0.278 98 P C 0.189 177.501 177.300 0.020 0.000 1.238 98 P CA -0.581 62.537 63.100 0.030 0.000 0.794 98 P CB 0.169 31.872 31.700 0.004 0.000 0.955 99 C N 0.486 119.800 119.300 0.023 0.000 2.649 99 C HA 0.504 4.964 4.460 -0.000 0.000 0.377 99 C C 2.332 177.330 174.990 0.013 0.000 1.321 99 C CA 0.390 59.416 59.018 0.014 0.000 2.368 99 C CB -0.452 27.296 27.740 0.013 0.000 2.597 99 C HN 0.759 nan 8.230 nan 0.000 0.678 100 G N 0.753 109.559 108.800 0.009 0.000 2.442 100 G HA2 0.001 3.961 3.960 -0.000 0.000 0.219 100 G HA3 0.001 3.961 3.960 -0.000 0.000 0.219 100 G C 1.669 176.582 174.900 0.021 0.000 1.141 100 G CA 1.216 46.323 45.100 0.011 0.000 0.763 100 G HN 1.392 nan 8.290 nan 0.000 0.554 101 A N 0.007 122.841 122.820 0.024 0.000 1.902 101 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 101 A C 2.579 180.196 177.584 0.054 0.000 1.181 101 A CA 1.819 53.878 52.037 0.037 0.000 0.623 101 A CB -0.985 18.036 19.000 0.035 0.000 0.818 101 A HN 0.427 nan 8.150 nan 0.000 0.443 102 C N -1.015 118.314 119.300 0.050 0.000 2.440 102 C HA -0.026 4.434 4.460 -0.000 0.000 0.278 102 C C 2.833 177.858 174.990 0.059 0.000 1.295 102 C CA 0.834 59.889 59.018 0.063 0.000 1.738 102 C CB -1.314 26.455 27.740 0.048 0.000 1.987 102 C HN 0.588 nan 8.230 nan 0.000 0.492 103 R N 0.468 120.985 120.500 0.027 0.000 2.081 103 R HA -0.189 4.150 4.340 -0.000 0.000 0.235 103 R C 2.240 178.567 176.300 0.046 0.000 1.131 103 R CA 1.569 57.672 56.100 0.005 0.000 0.960 103 R CB -0.422 29.873 30.300 -0.009 0.000 0.856 103 R HN 0.456 nan 8.270 nan 0.000 0.436 104 Q N 0.768 120.607 119.800 0.065 0.000 2.084 104 Q HA -0.098 4.241 4.340 -0.000 0.000 0.202 104 Q C 2.004 178.074 176.000 0.116 0.000 0.978 104 Q CA 1.524 57.380 55.803 0.088 0.000 0.844 104 Q CB -0.085 28.703 28.738 0.083 0.000 0.898 104 Q HN 0.129 nan 8.270 nan 0.000 0.426 105 V N 0.212 120.213 119.914 0.144 0.000 2.427 105 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 105 V C 2.260 178.571 176.094 0.361 0.000 1.051 105 V CA 1.922 64.356 62.300 0.223 0.000 1.048 105 V CB -0.549 31.414 31.823 0.234 0.000 0.666 105 V HN 0.428 nan 8.190 nan 0.000 0.456 106 M N -0.692 119.108 119.600 0.334 0.000 2.080 106 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 106 M C 2.458 179.090 176.300 0.554 0.000 1.068 106 M CA 1.739 57.355 55.300 0.527 0.000 1.109 106 M CB -0.552 32.089 32.600 0.069 0.000 1.342 106 M HN 0.140 nan 8.290 nan 0.000 0.405 107 R N 0.708 121.361 120.500 0.255 0.000 2.152 107 R HA -0.188 4.152 4.340 -0.000 0.000 0.232 107 R C 1.687 178.046 176.300 0.098 0.000 1.117 107 R CA 1.629 57.839 56.100 0.183 0.000 0.981 107 R CB -0.340 30.013 30.300 0.088 0.000 0.870 107 R HN 0.327 nan 8.270 nan 0.000 0.451 108 E N -0.292 119.892 120.200 -0.028 0.000 2.209 108 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 108 E C 0.472 176.686 176.600 -0.643 0.000 0.993 108 E CA 1.304 57.463 56.400 -0.402 0.000 0.819 108 E CB -0.166 29.146 29.700 -0.645 0.000 0.745 108 E HN 0.383 nan 8.360 nan 0.000 0.477 109 F N -0.565 119.515 119.950 0.217 0.000 2.684 109 F HA 0.501 5.028 4.527 -0.000 0.000 0.298 109 F C 0.546 176.406 175.800 0.100 0.000 1.120 109 F CA 0.220 58.277 58.000 0.094 0.000 1.332 109 F CB 1.162 40.178 39.000 0.028 0.000 0.986 109 F HN 0.100 nan 8.300 nan 0.000 0.524 110 G N 0.199 109.180 108.800 0.302 0.000 2.453 110 G HA2 0.081 4.041 3.960 -0.000 0.000 0.665 110 G HA3 0.081 4.041 3.960 -0.000 0.000 0.665 110 G C 0.259 175.462 174.900 0.506 0.000 1.411 110 G CA -0.311 44.992 45.100 0.339 0.000 0.889 110 G HN 0.147 nan 8.290 nan 0.000 0.651 111 T N -2.598 112.141 114.554 0.309 0.000 3.014 111 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 111 T C 0.566 175.388 174.700 0.203 0.000 1.060 111 T CA 1.182 63.398 62.100 0.193 0.000 1.040 111 T CB 0.399 69.325 68.868 0.097 0.000 0.971 111 T HN 0.301 nan 8.240 nan 0.000 0.497 112 D N 2.547 123.127 120.400 0.299 0.000 3.134 112 D HA 0.209 4.849 4.640 -0.000 0.000 0.248 112 D C -0.346 176.184 176.300 0.383 0.000 1.273 112 D CA -0.372 53.779 54.000 0.252 0.000 0.904 112 D CB -0.251 40.648 40.800 0.164 0.000 1.089 112 D HN 0.640 nan 8.370 nan 0.000 0.478 113 W N -0.464 120.888 121.300 0.087 0.000 3.031 113 W HA 0.769 5.429 4.660 -0.000 0.000 0.337 113 W C -1.012 175.565 176.519 0.096 0.000 1.187 113 W CA -1.849 55.563 57.345 0.112 0.000 1.166 113 W CB 0.368 29.928 29.460 0.166 0.000 1.437 113 W HN -0.127 nan 8.180 nan 0.000 0.551 114 A N 1.467 124.452 122.820 0.275 0.000 2.310 114 A HA 0.684 5.004 4.320 -0.000 0.000 0.299 114 A C -1.059 176.545 177.584 0.034 0.000 1.147 114 A CA -0.684 51.400 52.037 0.078 0.000 0.818 114 A CB 1.173 20.241 19.000 0.114 0.000 1.096 114 A HN 0.516 nan 8.150 nan 0.000 0.495 115 V N 3.063 122.901 119.914 -0.126 0.000 2.350 115 V HA 0.226 4.346 4.120 -0.000 0.000 0.285 115 V C -1.225 174.797 176.094 -0.119 0.000 1.014 115 V CA -0.242 62.003 62.300 -0.092 0.000 0.831 115 V CB 0.534 32.256 31.823 -0.170 0.000 1.000 115 V HN 0.770 nan 8.190 nan 0.000 0.433 116 Y N 5.067 125.317 120.300 -0.083 0.000 2.425 116 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 116 Y C 0.605 176.489 175.900 -0.027 0.000 0.976 116 Y CA -0.356 57.675 58.100 -0.115 0.000 1.190 116 Y CB 1.102 39.388 38.460 -0.290 0.000 1.136 116 Y HN 0.508 nan 8.280 nan 0.000 0.517 117 M N 4.652 124.313 119.600 0.102 0.000 2.069 117 M HA 0.246 4.726 4.480 -0.000 0.000 0.349 117 M C 0.148 176.642 176.300 0.324 0.000 1.194 117 M CA -0.398 54.998 55.300 0.160 0.000 1.081 117 M CB 0.670 33.326 32.600 0.094 0.000 1.500 117 M HN 0.657 nan 8.290 nan 0.000 0.438 118 T N 0.717 115.477 114.554 0.345 0.000 2.922 118 T HA 0.669 5.019 4.350 -0.000 0.000 0.281 118 T C -0.274 174.632 174.700 0.344 0.000 1.005 118 T CA -0.929 61.431 62.100 0.433 0.000 0.982 118 T CB 1.943 70.977 68.868 0.278 0.000 1.158 118 T HN 0.590 nan 8.240 nan 0.000 0.566 119 K N 0.377 120.921 120.400 0.241 0.000 2.435 119 K HA 0.416 4.736 4.320 -0.000 0.000 0.251 119 K C -2.228 174.400 176.600 0.047 0.000 0.954 119 K CA -2.376 53.936 56.287 0.042 0.000 0.820 119 K CB 2.219 34.648 32.500 -0.119 0.000 1.292 119 K HN 0.211 nan 8.250 nan 0.000 0.436 120 P HA -0.220 nan 4.420 nan 0.000 0.217 120 P C 0.406 177.712 177.300 0.011 0.000 1.148 120 P CA 1.411 64.508 63.100 -0.005 0.000 0.828 120 P CB 0.113 31.794 31.700 -0.031 0.000 0.783 121 D N -1.816 118.589 120.400 0.009 0.000 2.378 121 D HA 0.010 4.649 4.640 -0.000 0.000 0.227 121 D C 1.474 177.804 176.300 0.050 0.000 1.012 121 D CA 0.968 54.978 54.000 0.016 0.000 0.905 121 D CB -0.939 39.860 40.800 -0.002 0.000 0.895 121 D HN 0.260 nan 8.370 nan 0.000 0.532 122 G N -0.236 108.620 108.800 0.092 0.000 2.213 122 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.236 122 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.236 122 G C 0.537 175.579 174.900 0.237 0.000 0.991 122 G CA 0.416 45.605 45.100 0.149 0.000 0.629 122 G HN 0.794 nan 8.290 nan 0.000 0.517 123 T N -0.372 114.293 114.554 0.184 0.000 2.828 123 T HA 0.724 5.074 4.350 -0.000 0.000 0.290 123 T C -0.048 174.897 174.700 0.408 0.000 1.019 123 T CA 0.446 62.639 62.100 0.155 0.000 1.031 123 T CB 1.685 70.648 68.868 0.157 0.000 1.001 123 T HN 1.683 nan 8.240 nan 0.000 0.531 124 F N -1.847 118.273 119.950 0.283 0.000 2.773 124 F HA 0.723 5.249 4.527 -0.000 0.000 0.314 124 F C -1.979 173.626 175.800 -0.325 0.000 1.160 124 F CA -1.684 56.381 58.000 0.108 0.000 0.920 124 F CB 0.685 39.787 39.000 0.171 0.000 1.323 124 F HN 0.524 nan 8.300 nan 0.000 0.457 125 V N 1.844 121.629 119.914 -0.215 0.000 2.680 125 V HA 0.760 4.880 4.120 -0.000 0.000 0.309 125 V C -0.986 175.033 176.094 -0.125 0.000 1.052 125 V CA -0.872 61.224 62.300 -0.340 0.000 0.908 125 V CB 1.993 33.415 31.823 -0.668 0.000 1.001 125 V HN 0.781 nan 8.190 nan 0.000 0.431 126 V N 5.429 125.243 119.914 -0.167 0.000 2.540 126 V HA 0.719 4.839 4.120 -0.000 0.000 0.302 126 V C -0.308 175.654 176.094 -0.220 0.000 1.035 126 V CA -0.731 61.377 62.300 -0.320 0.000 0.873 126 V CB 1.909 33.445 31.823 -0.477 0.000 0.992 126 V HN 0.783 nan 8.190 nan 0.000 0.428 127 R N 1.650 122.025 120.500 -0.209 0.000 2.725 127 R HA 0.580 4.920 4.340 -0.000 0.000 0.277 127 R C -0.237 175.974 176.300 -0.148 0.000 0.987 127 R CA -0.609 55.404 56.100 -0.145 0.000 0.901 127 R CB 2.320 32.548 30.300 -0.119 0.000 1.207 127 R HN 0.872 nan 8.270 nan 0.000 0.463 128 T N -2.443 112.045 114.554 -0.111 0.000 2.849 128 T HA 0.173 4.522 4.350 -0.000 0.000 0.284 128 T C 1.515 176.121 174.700 -0.157 0.000 1.004 128 T CA -0.738 61.295 62.100 -0.111 0.000 1.021 128 T CB 0.894 69.734 68.868 -0.046 0.000 1.013 128 T HN 0.159 nan 8.240 nan 0.000 0.527 129 V N 1.249 121.021 119.914 -0.237 0.000 2.407 129 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 129 V C 3.012 179.043 176.094 -0.106 0.000 1.055 129 V CA 2.096 64.245 62.300 -0.251 0.000 1.049 129 V CB -1.076 30.523 31.823 -0.374 0.000 0.662 129 V HN 1.001 nan 8.190 nan 0.000 0.455 130 Q N 0.090 119.856 119.800 -0.057 0.000 2.084 130 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 130 Q C 2.227 178.211 176.000 -0.027 0.000 0.978 130 Q CA 2.123 57.915 55.803 -0.020 0.000 0.844 130 Q CB -0.059 28.681 28.738 0.003 0.000 0.898 130 Q HN 0.747 nan 8.270 nan 0.000 0.426 131 E N -0.109 120.067 120.200 -0.040 0.000 2.150 131 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 131 E C 1.796 178.372 176.600 -0.041 0.000 0.985 131 E CA 0.573 56.951 56.400 -0.037 0.000 0.814 131 E CB 0.110 29.783 29.700 -0.046 0.000 0.752 131 E HN 0.236 nan 8.360 nan 0.000 0.466 132 L N 0.019 121.207 121.223 -0.058 0.000 2.395 132 L HA 0.042 4.381 4.340 -0.000 0.000 0.218 132 L C 0.611 177.461 176.870 -0.034 0.000 1.130 132 L CA 0.945 55.752 54.840 -0.054 0.000 0.826 132 L CB 0.065 42.074 42.059 -0.083 0.000 0.941 132 L HN 0.075 nan 8.230 nan 0.000 0.451 133 L N 0.151 121.359 121.223 -0.026 0.000 2.511 133 L HA 0.453 4.793 4.340 -0.000 0.000 0.252 133 L C -2.465 174.409 176.870 0.006 0.000 1.542 133 L CA -1.493 53.345 54.840 -0.004 0.000 0.822 133 L CB 0.637 42.697 42.059 0.003 0.000 1.050 133 L HN -0.148 nan 8.230 nan 0.000 0.516 134 P HA 0.179 nan 4.420 nan 0.000 0.267 134 P C 0.255 177.566 177.300 0.019 0.000 1.200 134 P CA 0.575 63.680 63.100 0.008 0.000 0.772 134 P CB 0.642 32.344 31.700 0.005 0.000 0.855 135 A N 1.766 124.598 122.820 0.018 0.000 2.511 135 A HA -0.151 4.168 4.320 -0.000 0.000 0.297 135 A C 0.737 178.347 177.584 0.044 0.000 1.476 135 A CA 0.820 52.873 52.037 0.025 0.000 0.757 135 A CB -2.438 16.578 19.000 0.026 0.000 1.072 135 A HN 0.611 nan 8.150 nan 0.000 0.413 136 S N -0.570 115.154 115.700 0.041 0.000 2.560 136 S HA 0.506 4.976 4.470 -0.000 0.000 0.284 136 S C 0.035 174.689 174.600 0.089 0.000 1.327 136 S CA -0.041 58.200 58.200 0.068 0.000 1.055 136 S CB 0.726 63.956 63.200 0.049 0.000 0.868 136 S HN 1.406 nan 8.310 nan 0.000 0.506 137 F N 2.441 122.389 119.950 -0.004 0.000 2.418 137 F HA 0.636 5.163 4.527 -0.000 0.000 0.341 137 F C 0.689 176.483 175.800 -0.010 0.000 1.120 137 F CA 0.911 58.907 58.000 -0.006 0.000 1.232 137 F CB 0.443 39.440 39.000 -0.005 0.000 1.175 137 F HN 1.008 nan 8.300 nan 0.000 0.569 138 G N 4.054 112.412 108.800 -0.737 0.000 2.561 138 G HA2 0.284 4.244 3.960 -0.000 0.000 0.310 138 G HA3 0.284 4.244 3.960 -0.000 0.000 0.310 138 G C -2.687 171.913 174.900 -0.499 0.000 1.292 138 G CA -0.712 44.134 45.100 -0.423 0.000 0.811 138 G HN 0.295 nan 8.290 nan 0.000 0.482 139 P HA -0.102 nan 4.420 nan 0.000 0.217 139 P C 1.668 178.842 177.300 -0.210 0.000 1.151 139 P CA 1.973 64.951 63.100 -0.203 0.000 0.849 139 P CB 0.067 31.681 31.700 -0.143 0.000 0.787 140 E N -0.502 119.569 120.200 -0.214 0.000 2.209 140 E HA -0.227 4.122 4.350 -0.000 0.000 0.196 140 E C 1.368 177.851 176.600 -0.195 0.000 0.993 140 E CA 1.208 57.506 56.400 -0.170 0.000 0.819 140 E CB -1.000 28.615 29.700 -0.141 0.000 0.745 140 E HN 0.297 nan 8.360 nan 0.000 0.477 141 D N 0.876 121.073 120.400 -0.340 0.000 2.178 141 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 141 D C 1.553 177.768 176.300 -0.142 0.000 0.974 141 D CA 0.920 54.735 54.000 -0.308 0.000 0.841 141 D CB 0.153 40.517 40.800 -0.727 0.000 0.953 141 D HN 0.319 nan 8.370 nan 0.000 0.478 142 L N 0.725 121.864 121.223 -0.139 0.000 2.791 142 L HA 0.117 4.457 4.340 -0.000 0.000 0.239 142 L C 0.014 176.855 176.870 -0.048 0.000 1.203 142 L CA -0.031 54.781 54.840 -0.048 0.000 1.002 142 L CB -0.009 42.038 42.059 -0.021 0.000 1.295 142 L HN -0.102 nan 8.230 nan 0.000 0.504 143 Q N -0.061 119.701 119.800 -0.065 0.000 2.439 143 Q HA -0.261 4.079 4.340 -0.000 0.000 0.325 143 Q C 0.707 176.679 176.000 -0.046 0.000 1.372 143 Q CA 0.402 56.174 55.803 -0.050 0.000 0.909 143 Q CB -0.970 27.750 28.738 -0.031 0.000 1.167 143 Q HN 0.230 nan 8.270 nan 0.000 0.418 144 K N 0.272 120.636 120.400 -0.060 0.000 2.367 144 K HA 0.285 4.605 4.320 -0.000 0.000 0.194 144 K C 0.303 176.874 176.600 -0.050 0.000 1.027 144 K CA 0.285 56.542 56.287 -0.051 0.000 1.075 144 K CB 0.763 33.228 32.500 -0.059 0.000 0.845 144 K HN 0.375 nan 8.250 nan 0.000 0.529 145 I N 2.642 123.180 120.570 -0.054 0.000 2.306 145 I HA 0.178 4.347 4.170 -0.000 0.000 0.288 145 I C -0.361 175.734 176.117 -0.036 0.000 1.036 145 I CA -0.354 60.918 61.300 -0.046 0.000 1.221 145 I CB 0.722 38.690 38.000 -0.053 0.000 1.385 145 I HN 0.098 nan 8.210 nan 0.000 0.472 146 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 146 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 146 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 146 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481