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 3me2_1_R DATA FIRST_RESID 34 DATA SEQUENCE PcTQERHYEH LGRccSRcEP GKYLSSKcTP TSDSVcLPcG PDEYLDTWNE DATA SEQUENCE EDKcLLHKVc DAGKALVAVD PGNHTAPRRc AcTAGYHWNS DCECcRRNTE DATA SEQUENCE cAPGFGAQHP LQLNKDTVcT PcLLGFFSDV FSSTDKcKPW TNcTLLGKLE DATA SEQUENCE AHQGTTESDV VcSSSM 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 34 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.245 177.300 -0.092 0.000 1.155 34 P CA 0.000 63.065 63.100 -0.059 0.000 0.800 34 P CB 0.000 31.674 31.700 -0.044 0.000 0.726 35 c N -1.586 116.955 118.600 -0.097 0.000 3.173 35 c HA 0.844 5.414 4.570 -0.000 0.000 0.310 35 c C 0.239 174.284 174.090 -0.075 0.000 1.306 35 c CA -0.568 55.668 56.329 -0.155 0.000 1.426 35 c CB 1.404 43.727 42.510 -0.311 0.000 1.800 35 c HN 0.693 nan 8.230 nan 0.000 0.470 36 T N 1.728 116.250 114.554 -0.054 0.000 2.913 36 T HA 0.228 4.578 4.350 -0.000 0.000 0.297 36 T C 0.774 175.527 174.700 0.088 0.000 1.029 36 T CA -0.008 62.105 62.100 0.022 0.000 1.104 36 T CB 0.965 69.847 68.868 0.022 0.000 0.964 36 T HN 0.801 nan 8.240 nan 0.000 0.532 37 Q N 0.516 120.355 119.800 0.066 0.000 2.472 37 Q HA -0.006 4.334 4.340 -0.000 0.000 0.208 37 Q C 2.070 178.109 176.000 0.066 0.000 0.958 37 Q CA 0.652 56.505 55.803 0.084 0.000 0.932 37 Q CB 0.054 28.830 28.738 0.064 0.000 1.007 37 Q HN 0.552 nan 8.270 nan 0.000 0.508 38 E N 0.362 120.577 120.200 0.025 0.000 2.031 38 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 38 E C 1.267 177.775 176.600 -0.153 0.000 0.994 38 E CA 1.023 57.389 56.400 -0.058 0.000 0.800 38 E CB 0.176 29.814 29.700 -0.102 0.000 0.752 38 E HN 0.242 nan 8.360 nan 0.000 0.447 39 R N 0.050 120.434 120.500 -0.194 0.000 2.476 39 R HA 0.216 4.556 4.340 -0.000 0.000 0.276 39 R C 0.024 176.046 176.300 -0.464 0.000 0.941 39 R CA 0.093 55.915 56.100 -0.462 0.000 1.088 39 R CB 0.404 30.256 30.300 -0.747 0.000 1.216 39 R HN 0.246 nan 8.270 nan 0.000 0.533 40 H N -0.644 118.450 119.070 0.039 0.000 2.894 40 H HA 0.464 5.020 4.556 -0.000 0.000 0.368 40 H C -0.989 174.453 175.328 0.190 0.000 1.181 40 H CA -0.841 55.258 56.048 0.085 0.000 1.146 40 H CB 1.601 31.358 29.762 -0.008 0.000 1.839 40 H HN 0.001 nan 8.280 nan 0.000 0.557 41 Y N -1.730 118.663 120.300 0.156 0.000 2.571 41 Y HA 0.451 5.001 4.550 -0.000 0.000 0.341 41 Y C -1.075 174.889 175.900 0.107 0.000 1.076 41 Y CA -1.307 56.856 58.100 0.105 0.000 1.029 41 Y CB 1.305 39.811 38.460 0.077 0.000 1.308 41 Y HN 0.733 nan 8.280 nan 0.000 0.461 42 E N 2.553 122.822 120.200 0.115 0.000 2.248 42 E HA 0.347 4.697 4.350 -0.000 0.000 0.272 42 E C -0.967 175.750 176.600 0.196 0.000 1.008 42 E CA -0.587 55.837 56.400 0.041 0.000 0.856 42 E CB 2.417 32.147 29.700 0.049 0.000 1.120 42 E HN 0.979 nan 8.360 nan 0.000 0.397 43 H N 2.165 121.234 119.070 -0.001 0.000 3.768 43 H HA 0.215 4.771 4.556 -0.000 0.000 0.124 43 H C 0.107 175.457 175.328 0.037 0.000 1.168 43 H CA -0.223 55.868 56.048 0.072 0.000 0.988 43 H CB 0.582 30.405 29.762 0.101 0.000 1.149 43 H HN 0.451 nan 8.280 nan 0.000 0.251 44 L N 2.332 123.495 121.223 -0.100 0.000 2.923 44 L HA 0.282 4.622 4.340 -0.000 0.000 0.231 44 L C 0.738 177.575 176.870 -0.055 0.000 1.300 44 L CA 0.402 55.151 54.840 -0.151 0.000 1.184 44 L CB 0.988 42.980 42.059 -0.112 0.000 1.511 44 L HN 0.832 nan 8.230 nan 0.000 0.448 45 G N 0.682 109.456 108.800 -0.043 0.000 2.225 45 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 45 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 45 G C 0.289 175.175 174.900 -0.024 0.000 1.024 45 G CA 0.105 45.188 45.100 -0.027 0.000 0.784 45 G HN 0.494 nan 8.290 nan 0.000 0.507 46 R N -1.366 119.121 120.500 -0.022 0.000 2.686 46 R HA 0.505 4.845 4.340 -0.000 0.000 0.283 46 R C -0.429 175.830 176.300 -0.069 0.000 0.978 46 R CA -0.504 55.574 56.100 -0.036 0.000 0.897 46 R CB 1.835 32.121 30.300 -0.024 0.000 1.192 46 R HN 0.325 nan 8.270 nan 0.000 0.457 47 c N 4.097 122.649 118.600 -0.080 0.000 2.322 47 c HA 0.495 5.065 4.570 -0.000 0.000 0.343 47 c C 0.183 174.202 174.090 -0.119 0.000 1.190 47 c CA -0.307 55.959 56.329 -0.105 0.000 1.704 47 c CB -1.470 40.976 42.510 -0.107 0.000 2.293 47 c HN 0.707 nan 8.230 nan 0.000 0.523 48 c N 4.572 123.008 118.600 -0.272 0.000 2.470 48 c HA 0.770 5.340 4.570 -0.000 0.000 0.341 48 c C 0.452 174.433 174.090 -0.182 0.000 1.190 48 c CA -0.544 55.590 56.329 -0.324 0.000 1.904 48 c CB 1.411 43.531 42.510 -0.650 0.000 2.354 48 c HN 0.920 nan 8.230 nan 0.000 0.509 49 S N 1.552 117.247 115.700 -0.009 0.000 2.499 49 S HA 0.529 4.999 4.470 -0.000 0.000 0.279 49 S C -0.299 174.427 174.600 0.210 0.000 1.219 49 S CA -0.666 57.552 58.200 0.030 0.000 1.062 49 S CB 0.466 63.668 63.200 0.004 0.000 0.978 49 S HN 0.694 nan 8.310 nan 0.000 0.489 50 R N 0.821 121.467 120.500 0.243 0.000 2.726 50 R HA 0.343 4.683 4.340 -0.000 0.000 0.272 50 R C -0.398 176.068 176.300 0.276 0.000 1.097 50 R CA -0.539 55.750 56.100 0.314 0.000 1.198 50 R CB 0.182 30.668 30.300 0.310 0.000 1.114 50 R HN 0.658 nan 8.270 nan 0.000 0.550 51 c N 1.779 120.457 118.600 0.131 0.000 2.452 51 c HA 0.134 4.704 4.570 -0.000 0.000 0.379 51 c C 0.562 174.474 174.090 -0.297 0.000 1.275 51 c CA -0.693 55.610 56.329 -0.043 0.000 2.056 51 c CB -0.066 42.384 42.510 -0.100 0.000 2.506 51 c HN 0.764 nan 8.230 nan 0.000 0.560 52 E N 3.343 123.151 120.200 -0.654 0.000 2.404 52 E HA 0.205 4.555 4.350 -0.000 0.000 0.261 52 E C -2.609 173.522 176.600 -0.782 0.000 1.074 52 E CA -1.228 54.335 56.400 -1.394 0.000 0.917 52 E CB 0.015 29.051 29.700 -1.106 0.000 0.965 52 E HN 0.353 nan 8.360 nan 0.000 0.433 53 P HA -0.013 nan 4.420 nan 0.000 0.262 53 P C 0.567 177.738 177.300 -0.215 0.000 1.182 53 P CA 1.550 64.439 63.100 -0.352 0.000 0.761 53 P CB 0.540 32.087 31.700 -0.255 0.000 0.795 54 G N 1.780 110.520 108.800 -0.099 0.000 2.195 54 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.224 54 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.224 54 G C -0.027 174.830 174.900 -0.071 0.000 0.990 54 G CA -0.220 44.860 45.100 -0.034 0.000 0.639 54 G HN 0.547 nan 8.290 nan 0.000 0.514 55 K N -0.257 120.072 120.400 -0.118 0.000 2.426 55 K HA 0.639 4.959 4.320 -0.000 0.000 0.251 55 K C -0.571 175.987 176.600 -0.070 0.000 0.941 55 K CA -1.068 55.144 56.287 -0.126 0.000 0.808 55 K CB 1.940 34.317 32.500 -0.205 0.000 1.265 55 K HN 0.374 nan 8.250 nan 0.000 0.432 56 Y N -0.518 119.710 120.300 -0.120 0.000 2.567 56 Y HA 0.591 5.141 4.550 -0.000 0.000 0.333 56 Y C -0.577 175.269 175.900 -0.090 0.000 1.106 56 Y CA -1.614 56.419 58.100 -0.112 0.000 1.157 56 Y CB 0.610 39.006 38.460 -0.108 0.000 1.277 56 Y HN 0.347 nan 8.280 nan 0.000 0.490 57 L N 2.793 124.025 121.223 0.014 0.000 2.385 57 L HA 0.264 4.604 4.340 -0.000 0.000 0.285 57 L C 1.225 178.100 176.870 0.008 0.000 1.125 57 L CA 0.726 55.533 54.840 -0.055 0.000 0.890 57 L CB 0.005 42.034 42.059 -0.051 0.000 1.251 57 L HN 0.969 nan 8.230 nan 0.000 0.445 58 S N 2.161 117.756 115.700 -0.175 0.000 2.355 58 S HA 0.009 4.479 4.470 -0.000 0.000 0.222 58 S C 0.692 175.302 174.600 0.015 0.000 1.031 58 S CA 0.957 59.127 58.200 -0.049 0.000 0.993 58 S CB 0.051 63.135 63.200 -0.192 0.000 0.859 58 S HN 0.829 nan 8.310 nan 0.000 0.453 59 S N 0.097 115.785 115.700 -0.021 0.000 2.546 59 S HA 0.587 5.057 4.470 -0.000 0.000 0.272 59 S C -1.210 173.385 174.600 -0.008 0.000 1.140 59 S CA -1.084 57.114 58.200 -0.004 0.000 0.920 59 S CB 1.819 65.021 63.200 0.002 0.000 1.083 59 S HN 0.289 nan 8.310 nan 0.000 0.476 60 K N 0.923 121.311 120.400 -0.020 0.000 2.336 60 K HA 0.261 4.581 4.320 -0.000 0.000 0.262 60 K C 0.500 177.097 176.600 -0.006 0.000 0.992 60 K CA -0.239 56.020 56.287 -0.048 0.000 0.927 60 K CB 0.059 32.427 32.500 -0.221 0.000 0.956 60 K HN 0.884 nan 8.250 nan 0.000 0.495 61 c N 0.910 119.517 118.600 0.012 0.000 2.648 61 c HA 0.199 4.769 4.570 -0.000 0.000 0.419 61 c C 1.086 175.226 174.090 0.084 0.000 1.352 61 c CA -0.912 55.435 56.329 0.030 0.000 1.816 61 c CB -0.905 41.599 42.510 -0.010 0.000 2.598 61 c HN 0.776 nan 8.230 nan 0.000 0.598 62 T N 0.367 114.961 114.554 0.066 0.000 2.852 62 T HA 0.537 4.887 4.350 -0.000 0.000 0.281 62 T C -1.330 173.407 174.700 0.061 0.000 0.993 62 T CA -1.109 61.036 62.100 0.076 0.000 0.933 62 T CB 0.704 69.601 68.868 0.048 0.000 1.187 62 T HN 0.559 nan 8.240 nan 0.000 0.559 63 P HA 0.041 nan 4.420 nan 0.000 0.230 63 P C 1.121 178.431 177.300 0.017 0.000 1.158 63 P CA 0.877 63.993 63.100 0.027 0.000 0.769 63 P CB -0.207 31.504 31.700 0.019 0.000 0.807 64 T N -4.823 109.741 114.554 0.018 0.000 2.959 64 T HA 0.182 4.532 4.350 -0.000 0.000 0.254 64 T C 0.812 175.518 174.700 0.010 0.000 1.003 64 T CA 0.048 62.154 62.100 0.011 0.000 0.950 64 T CB -0.202 68.672 68.868 0.010 0.000 1.090 64 T HN 0.189 nan 8.240 nan 0.000 0.503 65 S N 0.128 115.836 115.700 0.013 0.000 2.627 65 S HA 0.674 5.144 4.470 -0.000 0.000 0.283 65 S C -1.234 173.373 174.600 0.010 0.000 1.127 65 S CA -0.799 57.407 58.200 0.010 0.000 0.863 65 S CB 2.220 65.425 63.200 0.009 0.000 1.121 65 S HN 0.092 nan 8.310 nan 0.000 0.479 66 D N 0.654 121.059 120.400 0.007 0.000 2.478 66 D HA 0.459 5.099 4.640 -0.000 0.000 0.269 66 D C 0.059 176.367 176.300 0.014 0.000 1.232 66 D CA -0.335 53.669 54.000 0.006 0.000 1.059 66 D CB 1.179 41.985 40.800 0.011 0.000 1.104 66 D HN 0.570 nan 8.370 nan 0.000 0.566 67 S N -0.621 115.097 115.700 0.029 0.000 2.563 67 S HA 0.201 4.671 4.470 -0.000 0.000 0.284 67 S C -0.271 174.334 174.600 0.009 0.000 1.331 67 S CA -0.550 57.680 58.200 0.051 0.000 1.047 67 S CB 0.681 63.954 63.200 0.122 0.000 0.859 67 S HN 0.252 nan 8.310 nan 0.000 0.514 68 V N 2.671 122.574 119.914 -0.018 0.000 2.357 68 V HA 0.302 4.422 4.120 -0.000 0.000 0.284 68 V C -0.236 175.780 176.094 -0.130 0.000 1.018 68 V CA -0.651 61.612 62.300 -0.063 0.000 0.841 68 V CB 0.780 32.567 31.823 -0.059 0.000 0.991 68 V HN 1.034 nan 8.190 nan 0.000 0.437 69 c N 6.707 125.212 118.600 -0.158 0.000 2.351 69 c HA 0.769 5.339 4.570 -0.000 0.000 0.326 69 c C -0.283 173.608 174.090 -0.332 0.000 1.272 69 c CA -0.797 55.377 56.329 -0.258 0.000 1.650 69 c CB 0.754 43.159 42.510 -0.176 0.000 2.257 69 c HN 0.608 nan 8.230 nan 0.000 0.505 70 L N 5.526 126.396 121.223 -0.589 0.000 2.354 70 L HA 0.662 5.002 4.340 -0.000 0.000 0.269 70 L C -2.128 174.515 176.870 -0.378 0.000 1.005 70 L CA -2.039 52.498 54.840 -0.504 0.000 0.819 70 L CB 1.419 43.132 42.059 -0.577 0.000 1.311 70 L HN 0.405 nan 8.230 nan 0.000 0.423 71 P HA 0.023 nan 4.420 nan 0.000 0.268 71 P C -0.530 176.784 177.300 0.023 0.000 1.205 71 P CA -0.321 62.712 63.100 -0.110 0.000 0.771 71 P CB 0.357 31.969 31.700 -0.146 0.000 0.858 72 c N 3.186 121.791 118.600 0.008 0.000 2.642 72 c HA 0.282 4.852 4.570 -0.000 0.000 0.420 72 c C 1.879 175.949 174.090 -0.033 0.000 1.349 72 c CA 0.454 56.819 56.329 0.059 0.000 1.821 72 c CB -0.574 41.991 42.510 0.092 0.000 2.637 72 c HN 0.711 nan 8.230 nan 0.000 0.605 73 G N 4.559 113.374 108.800 0.025 0.000 2.683 73 G HA2 0.358 4.318 3.960 -0.000 0.000 0.260 73 G HA3 0.358 4.318 3.960 -0.000 0.000 0.260 73 G C -2.348 172.642 174.900 0.151 0.000 1.238 73 G CA -0.518 44.605 45.100 0.038 0.000 0.934 73 G HN 0.624 nan 8.290 nan 0.000 0.534 74 P HA 0.071 nan 4.420 nan 0.000 0.262 74 P C -0.110 177.266 177.300 0.126 0.000 1.182 74 P CA 0.631 63.838 63.100 0.179 0.000 0.761 74 P CB 0.815 32.572 31.700 0.095 0.000 0.795 75 D N 0.192 120.662 120.400 0.116 0.000 3.079 75 D HA -0.168 4.472 4.640 -0.000 0.000 0.214 75 D C -0.464 175.838 176.300 0.003 0.000 1.145 75 D CA 1.372 55.438 54.000 0.110 0.000 0.958 75 D CB -1.019 39.839 40.800 0.097 0.000 1.117 75 D HN 0.574 nan 8.370 nan 0.000 0.416 76 E N -0.795 119.403 120.200 -0.004 0.000 2.263 76 E HA 0.604 4.954 4.350 -0.000 0.000 0.264 76 E C -0.346 176.245 176.600 -0.015 0.000 0.923 76 E CA -1.044 55.304 56.400 -0.087 0.000 0.802 76 E CB 1.876 31.548 29.700 -0.047 0.000 1.228 76 E HN 0.307 nan 8.360 nan 0.000 0.417 77 Y N -0.593 119.548 120.300 -0.264 0.000 2.597 77 Y HA 0.707 5.257 4.550 -0.000 0.000 0.340 77 Y C -1.998 173.851 175.900 -0.084 0.000 1.097 77 Y CA -1.155 56.860 58.100 -0.141 0.000 1.037 77 Y CB 1.291 39.639 38.460 -0.186 0.000 1.305 77 Y HN 0.358 nan 8.280 nan 0.000 0.463 78 L N 2.700 123.859 121.223 -0.106 0.000 2.470 78 L HA 0.325 4.665 4.340 -0.000 0.000 0.268 78 L C -0.892 175.997 176.870 0.032 0.000 0.964 78 L CA -0.714 54.010 54.840 -0.193 0.000 0.839 78 L CB 2.349 44.315 42.059 -0.156 0.000 1.276 78 L HN 0.927 nan 8.230 nan 0.000 0.403 79 D N -0.515 119.941 120.400 0.094 0.000 2.369 79 D HA 0.053 4.693 4.640 -0.000 0.000 0.211 79 D C 0.402 176.737 176.300 0.059 0.000 1.077 79 D CA 0.108 54.194 54.000 0.142 0.000 0.842 79 D CB 0.439 41.384 40.800 0.241 0.000 0.947 79 D HN 0.500 nan 8.370 nan 0.000 0.509 80 T N -4.474 110.087 114.554 0.011 0.000 2.864 80 T HA 0.504 4.854 4.350 -0.000 0.000 0.289 80 T C -1.070 173.618 174.700 -0.021 0.000 1.082 80 T CA -1.039 61.091 62.100 0.050 0.000 1.009 80 T CB 0.745 69.667 68.868 0.090 0.000 1.234 80 T HN -0.010 nan 8.240 nan 0.000 0.526 81 W N 3.027 124.327 121.300 0.000 0.000 2.485 81 W HA 0.452 5.112 4.660 -0.000 0.000 0.315 81 W C 0.559 177.063 176.519 -0.025 0.000 1.304 81 W CA 0.125 57.462 57.345 -0.013 0.000 1.345 81 W CB 0.060 29.511 29.460 -0.014 0.000 1.368 81 W HN 0.973 nan 8.180 nan 0.000 0.497 82 N N 0.226 118.983 118.700 0.093 0.000 2.405 82 N HA 0.454 5.194 4.740 -0.000 0.000 0.285 82 N C -0.648 174.826 175.510 -0.059 0.000 1.262 82 N CA -1.025 52.028 53.050 0.006 0.000 0.773 82 N CB 1.599 40.062 38.487 -0.040 0.000 1.490 82 N HN 0.366 nan 8.380 nan 0.000 0.486 83 E N -0.887 119.229 120.200 -0.140 0.000 2.609 83 E HA 0.134 4.484 4.350 -0.000 0.000 0.208 83 E C -0.785 175.719 176.600 -0.159 0.000 1.013 83 E CA -0.368 55.873 56.400 -0.264 0.000 1.093 83 E CB 0.379 29.789 29.700 -0.482 0.000 1.129 83 E HN 0.431 nan 8.360 nan 0.000 0.450 84 E N 1.240 121.389 120.200 -0.085 0.000 2.316 84 E HA -0.032 4.318 4.350 -0.000 0.000 0.275 84 E C 0.361 176.961 176.600 -0.000 0.000 1.029 84 E CA 0.075 56.442 56.400 -0.055 0.000 0.871 84 E CB 1.290 30.952 29.700 -0.063 0.000 1.022 84 E HN 0.139 nan 8.360 nan 0.000 0.418 85 D N 2.959 123.342 120.400 -0.028 0.000 2.116 85 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 85 D C 0.167 176.432 176.300 -0.058 0.000 0.998 85 D CA 1.767 55.758 54.000 -0.015 0.000 0.836 85 D CB 0.364 41.134 40.800 -0.049 0.000 0.951 85 D HN 0.458 nan 8.370 nan 0.000 0.449 86 K N -2.146 118.157 120.400 -0.161 0.000 2.555 86 K HA 0.505 4.825 4.320 -0.000 0.000 0.279 86 K C -1.157 175.270 176.600 -0.287 0.000 0.986 86 K CA -0.948 55.118 56.287 -0.367 0.000 0.880 86 K CB 1.261 33.565 32.500 -0.327 0.000 1.474 86 K HN -0.095 nan 8.250 nan 0.000 0.433 87 c N 1.320 119.711 118.600 -0.349 0.000 2.595 87 c HA 0.351 4.920 4.570 -0.000 0.000 0.384 87 c C 0.355 174.277 174.090 -0.280 0.000 1.289 87 c CA -0.750 55.420 56.329 -0.265 0.000 2.372 87 c CB -0.592 41.801 42.510 -0.196 0.000 2.593 87 c HN 0.562 nan 8.230 nan 0.000 0.639 88 L N 2.341 123.325 121.223 -0.397 0.000 2.326 88 L HA 0.364 4.704 4.340 -0.000 0.000 0.278 88 L C 0.033 176.760 176.870 -0.237 0.000 1.092 88 L CA -0.419 54.196 54.840 -0.376 0.000 0.810 88 L CB 0.443 42.137 42.059 -0.609 0.000 1.153 88 L HN 0.486 nan 8.230 nan 0.000 0.439 89 L N 3.135 124.299 121.223 -0.098 0.000 2.367 89 L HA 0.223 4.563 4.340 -0.000 0.000 0.275 89 L C 0.066 176.989 176.870 0.088 0.000 1.129 89 L CA 0.301 55.124 54.840 -0.027 0.000 0.839 89 L CB 0.322 42.374 42.059 -0.012 0.000 1.133 89 L HN 0.394 nan 8.230 nan 0.000 0.453 90 H N 3.440 122.603 119.070 0.155 0.000 2.897 90 H HA 0.104 4.660 4.556 -0.000 0.000 0.347 90 H C 0.002 175.343 175.328 0.022 0.000 1.068 90 H CA 0.190 56.280 56.048 0.071 0.000 1.426 90 H CB 0.463 30.208 29.762 -0.029 0.000 1.410 90 H HN 0.569 nan 8.280 nan 0.000 0.597 91 K N 1.493 121.974 120.400 0.135 0.000 2.319 91 K HA 0.198 4.518 4.320 -0.000 0.000 0.265 91 K C -0.752 175.856 176.600 0.014 0.000 1.000 91 K CA -0.564 55.751 56.287 0.047 0.000 0.943 91 K CB 0.685 33.183 32.500 -0.004 0.000 0.950 91 K HN 0.163 nan 8.250 nan 0.000 0.485 92 V N 2.453 122.370 119.914 0.004 0.000 2.432 92 V HA 0.021 4.141 4.120 -0.000 0.000 0.271 92 V C -0.056 176.019 176.094 -0.033 0.000 1.046 92 V CA -0.917 61.377 62.300 -0.010 0.000 0.945 92 V CB 0.839 32.663 31.823 0.002 0.000 0.992 92 V HN 0.882 nan 8.190 nan 0.000 0.471 93 c N 4.334 122.903 118.600 -0.051 0.000 2.518 93 c HA 0.131 4.701 4.570 -0.000 0.000 0.456 93 c C 0.820 174.889 174.090 -0.034 0.000 1.016 93 c CA -0.760 55.534 56.329 -0.058 0.000 1.210 93 c CB -1.769 40.695 42.510 -0.077 0.000 1.542 93 c HN 0.857 nan 8.230 nan 0.000 0.545 94 D N 1.526 121.916 120.400 -0.016 0.000 2.389 94 D HA 0.186 4.826 4.640 -0.000 0.000 0.263 94 D C 1.116 177.408 176.300 -0.013 0.000 1.255 94 D CA 0.190 54.185 54.000 -0.008 0.000 0.914 94 D CB 0.955 41.758 40.800 0.006 0.000 1.116 94 D HN 0.557 nan 8.370 nan 0.000 0.502 95 A N 3.611 126.419 122.820 -0.020 0.000 2.024 95 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 95 A C 2.062 179.625 177.584 -0.035 0.000 1.164 95 A CA 1.564 53.585 52.037 -0.027 0.000 0.643 95 A CB -0.609 18.377 19.000 -0.024 0.000 0.806 95 A HN 0.638 nan 8.150 nan 0.000 0.451 96 G N -0.906 107.877 108.800 -0.028 0.000 2.559 96 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 96 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 96 G C 1.337 176.213 174.900 -0.040 0.000 1.126 96 G CA 0.740 45.820 45.100 -0.033 0.000 0.778 96 G HN 0.561 nan 8.290 nan 0.000 0.543 97 K N -0.278 120.105 120.400 -0.028 0.000 2.373 97 K HA 0.464 4.784 4.320 -0.000 0.000 0.202 97 K C 1.135 177.706 176.600 -0.049 0.000 1.025 97 K CA 0.291 56.566 56.287 -0.019 0.000 1.115 97 K CB 0.690 33.219 32.500 0.048 0.000 0.858 97 K HN 0.232 nan 8.250 nan 0.000 0.525 98 A N 1.135 123.904 122.820 -0.086 0.000 2.905 98 A HA -0.184 4.136 4.320 -0.000 0.000 0.260 98 A C -0.053 177.509 177.584 -0.035 0.000 1.398 98 A CA 0.573 52.538 52.037 -0.120 0.000 0.840 98 A CB -2.298 16.515 19.000 -0.311 0.000 1.059 98 A HN 0.269 nan 8.150 nan 0.000 0.647 99 L N -1.189 120.029 121.223 -0.008 0.000 2.344 99 L HA 0.853 5.193 4.340 -0.000 0.000 0.272 99 L C 0.339 177.195 176.870 -0.022 0.000 1.035 99 L CA -0.790 54.050 54.840 -0.001 0.000 0.807 99 L CB 1.897 43.953 42.059 -0.004 0.000 1.237 99 L HN 0.365 nan 8.230 nan 0.000 0.442 100 V N 1.238 121.133 119.914 -0.032 0.000 2.932 100 V HA 0.674 4.794 4.120 -0.000 0.000 0.307 100 V C -0.632 175.426 176.094 -0.060 0.000 1.147 100 V CA -0.566 61.711 62.300 -0.038 0.000 0.951 100 V CB 2.150 33.960 31.823 -0.021 0.000 1.031 100 V HN 0.828 nan 8.190 nan 0.000 0.426 101 A N 4.382 127.160 122.820 -0.070 0.000 2.454 101 A HA 0.496 4.816 4.320 -0.000 0.000 0.260 101 A C 0.879 178.416 177.584 -0.078 0.000 1.106 101 A CA 0.433 52.415 52.037 -0.091 0.000 0.780 101 A CB 0.826 19.764 19.000 -0.104 0.000 1.044 101 A HN 1.881 nan 8.150 nan 0.000 0.498 102 V N -0.413 119.450 119.914 -0.084 0.000 3.471 102 V HA 0.266 4.386 4.120 -0.000 0.000 0.258 102 V C 0.242 176.288 176.094 -0.080 0.000 1.192 102 V CA 1.128 63.386 62.300 -0.069 0.000 1.116 102 V CB -0.408 31.379 31.823 -0.059 0.000 0.792 102 V HN 0.793 nan 8.190 nan 0.000 0.459 103 D N -0.229 120.107 120.400 -0.107 0.000 2.764 103 D HA 0.434 5.074 4.640 -0.000 0.000 0.227 103 D C -2.410 173.787 176.300 -0.171 0.000 1.347 103 D CA -1.443 52.484 54.000 -0.122 0.000 0.953 103 D CB 2.322 43.053 40.800 -0.115 0.000 1.476 103 D HN -0.067 nan 8.370 nan 0.000 0.585 104 P HA 0.173 nan 4.420 nan 0.000 0.219 104 P C 0.555 177.624 177.300 -0.385 0.000 1.150 104 P CA 1.095 64.054 63.100 -0.234 0.000 0.814 104 P CB 0.063 31.656 31.700 -0.178 0.000 0.787 105 G N 0.303 108.901 108.800 -0.336 0.000 2.795 105 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.664 105 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.664 105 G C -0.587 174.136 174.900 -0.295 0.000 1.381 105 G CA -0.216 44.644 45.100 -0.401 0.000 0.853 105 G HN 0.573 nan 8.290 nan 0.000 0.545 106 N N -3.108 115.524 118.700 -0.113 0.000 3.522 106 N HA 0.440 5.180 4.740 -0.000 0.000 0.328 106 N C 0.695 176.243 175.510 0.064 0.000 1.623 106 N CA -0.197 52.816 53.050 -0.062 0.000 0.812 106 N CB 0.177 38.625 38.487 -0.066 0.000 2.008 106 N HN 0.459 nan 8.380 nan 0.000 0.601 107 H N -1.327 117.831 119.070 0.146 0.000 2.545 107 H HA 0.094 4.650 4.556 -0.000 0.000 0.282 107 H C 0.296 175.700 175.328 0.126 0.000 1.020 107 H CA 1.410 57.531 56.048 0.122 0.000 1.243 107 H CB 0.073 29.870 29.762 0.059 0.000 1.377 107 H HN 0.566 nan 8.280 nan 0.000 0.581 108 T N -0.711 113.960 114.554 0.195 0.000 2.978 108 T HA 0.393 4.743 4.350 -0.000 0.000 0.248 108 T C 0.602 175.387 174.700 0.143 0.000 1.018 108 T CA 0.320 62.503 62.100 0.137 0.000 1.026 108 T CB 0.433 69.342 68.868 0.069 0.000 1.032 108 T HN 0.328 nan 8.240 nan 0.000 0.485 109 A N 2.587 125.455 122.820 0.079 0.000 2.386 109 A HA 0.783 5.103 4.320 -0.000 0.000 0.311 109 A C -2.866 174.548 177.584 -0.283 0.000 1.068 109 A CA -1.933 50.077 52.037 -0.044 0.000 0.743 109 A CB 1.327 20.292 19.000 -0.059 0.000 1.258 109 A HN -0.002 nan 8.150 nan 0.000 0.429 110 P HA 0.193 nan 4.420 nan 0.000 0.274 110 P C -0.520 176.537 177.300 -0.406 0.000 1.237 110 P CA -0.383 62.282 63.100 -0.726 0.000 0.793 110 P CB 0.676 32.098 31.700 -0.463 0.000 0.977 111 R N 1.761 122.029 120.500 -0.388 0.000 2.490 111 R HA 0.206 4.546 4.340 -0.000 0.000 0.280 111 R C -0.039 176.121 176.300 -0.233 0.000 1.077 111 R CA -0.378 55.508 56.100 -0.357 0.000 1.065 111 R CB 0.411 30.483 30.300 -0.381 0.000 1.003 111 R HN 0.388 nan 8.270 nan 0.000 0.470 112 R N 3.543 123.921 120.500 -0.203 0.000 2.343 112 R HA 0.349 4.689 4.340 -0.000 0.000 0.320 112 R C -0.898 175.303 176.300 -0.165 0.000 0.956 112 R CA -0.509 55.487 56.100 -0.172 0.000 0.836 112 R CB 1.464 31.680 30.300 -0.140 0.000 1.151 112 R HN 0.669 nan 8.270 nan 0.000 0.450 113 c N 1.128 119.613 118.600 -0.193 0.000 2.470 113 c HA 0.962 5.532 4.570 -0.000 0.000 0.341 113 c C 0.308 174.294 174.090 -0.173 0.000 1.190 113 c CA -0.625 55.596 56.329 -0.180 0.000 1.904 113 c CB 1.626 44.010 42.510 -0.211 0.000 2.354 113 c HN 0.851 nan 8.230 nan 0.000 0.509 114 A N 0.057 122.814 122.820 -0.104 0.000 2.539 114 A HA 0.689 5.009 4.320 -0.000 0.000 0.296 114 A C -0.886 176.713 177.584 0.025 0.000 1.073 114 A CA -0.313 51.699 52.037 -0.042 0.000 0.700 114 A CB 0.428 19.419 19.000 -0.016 0.000 1.296 114 A HN 0.929 nan 8.150 nan 0.000 0.405 115 c N 2.379 121.044 118.600 0.108 0.000 2.632 115 c HA 0.510 5.080 4.570 -0.000 0.000 0.415 115 c C 1.630 175.798 174.090 0.131 0.000 1.332 115 c CA 0.284 56.701 56.329 0.146 0.000 1.874 115 c CB -0.541 42.109 42.510 0.233 0.000 2.596 115 c HN 0.946 nan 8.230 nan 0.000 0.590 116 T N 1.372 115.991 114.554 0.108 0.000 2.795 116 T HA 0.406 4.756 4.350 -0.000 0.000 0.314 116 T C 0.455 175.280 174.700 0.209 0.000 1.069 116 T CA -0.234 61.936 62.100 0.117 0.000 1.071 116 T CB 0.466 69.377 68.868 0.072 0.000 0.988 116 T HN 1.112 nan 8.240 nan 0.000 0.543 117 A N 0.617 123.530 122.820 0.156 0.000 2.598 117 A HA 0.442 4.762 4.320 -0.000 0.000 0.239 117 A C 1.725 179.405 177.584 0.161 0.000 1.032 117 A CA 0.371 52.488 52.037 0.134 0.000 0.760 117 A CB -1.480 17.572 19.000 0.087 0.000 0.946 117 A HN 2.421 nan 8.150 nan 0.000 0.512 118 G N 0.680 109.498 108.800 0.030 0.000 2.195 118 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 118 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 118 G C -0.050 174.542 174.900 -0.515 0.000 0.984 118 G CA 0.644 45.608 45.100 -0.227 0.000 0.633 118 G HN 1.094 nan 8.290 nan 0.000 0.525 119 Y N 0.965 121.307 120.300 0.070 0.000 2.605 119 Y HA 0.796 5.346 4.550 -0.000 0.000 0.343 119 Y C 0.432 176.408 175.900 0.126 0.000 1.036 119 Y CA -0.667 57.466 58.100 0.055 0.000 1.065 119 Y CB 1.671 40.131 38.460 -0.000 0.000 1.288 119 Y HN 0.415 nan 8.280 nan 0.000 0.481 120 H N -0.990 118.206 119.070 0.209 0.000 2.895 120 H HA 0.158 4.714 4.556 -0.000 0.000 0.373 120 H C -1.412 174.040 175.328 0.206 0.000 1.174 120 H CA -1.272 54.880 56.048 0.173 0.000 1.144 120 H CB 1.273 31.093 29.762 0.096 0.000 1.793 120 H HN 0.895 nan 8.280 nan 0.000 0.551 121 W N 3.556 124.915 121.300 0.097 0.000 2.253 121 W HA 0.127 4.787 4.660 0.000 0.000 0.322 121 W C -0.872 175.689 176.519 0.071 0.000 1.342 121 W CA 0.146 57.512 57.345 0.035 0.000 1.218 121 W CB 0.829 30.314 29.460 0.043 0.000 1.205 121 W HN 0.631 nan 8.180 nan 0.000 0.551 122 N N 3.395 121.697 118.700 -0.665 0.000 2.399 122 N HA 0.036 4.776 4.740 -0.000 0.000 0.280 122 N C 0.591 175.669 175.510 -0.719 0.000 1.008 122 N CA 0.090 52.862 53.050 -0.464 0.000 0.894 122 N CB 1.802 40.081 38.487 -0.347 0.000 1.273 122 N HN 0.420 nan 8.380 nan 0.000 0.486 123 S N 2.118 117.637 115.700 -0.302 0.000 2.562 123 S HA 0.005 4.475 4.470 -0.000 0.000 0.221 123 S C 0.745 175.282 174.600 -0.104 0.000 0.975 123 S CA 0.448 58.577 58.200 -0.118 0.000 0.918 123 S CB 0.235 63.506 63.200 0.119 0.000 0.772 123 S HN 0.467 nan 8.310 nan 0.000 0.531 124 D N 2.088 122.407 120.400 -0.134 0.000 2.110 124 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 124 D C 2.220 178.442 176.300 -0.129 0.000 0.975 124 D CA 1.548 55.490 54.000 -0.097 0.000 0.839 124 D CB -0.569 40.186 40.800 -0.075 0.000 0.996 124 D HN 0.703 nan 8.370 nan 0.000 0.464 125 C N 0.272 119.450 119.300 -0.202 0.000 2.562 125 C HA 0.261 4.721 4.460 -0.000 0.000 0.266 125 C C 0.739 175.568 174.990 -0.270 0.000 1.382 125 C CA -0.423 58.472 59.018 -0.204 0.000 1.742 125 C CB -1.133 26.483 27.740 -0.207 0.000 1.812 125 C HN 0.292 nan 8.230 nan 0.000 0.559 126 E N 0.304 120.266 120.200 -0.397 0.000 2.228 126 E HA -0.218 4.132 4.350 -0.000 0.000 0.213 126 E C 0.185 176.283 176.600 -0.837 0.000 1.282 126 E CA 0.550 56.631 56.400 -0.532 0.000 0.707 126 E CB -1.797 27.894 29.700 -0.015 0.000 1.150 126 E HN 1.004 nan 8.360 nan 0.000 0.362 127 C N -2.757 115.859 119.300 -1.140 0.000 3.288 127 C HA 0.620 5.080 4.460 -0.000 0.000 0.318 127 C C 0.301 174.969 174.990 -0.537 0.000 1.356 127 C CA -1.094 57.544 59.018 -0.633 0.000 1.359 127 C CB 1.449 29.008 27.740 -0.301 0.000 1.688 127 C HN 0.360 nan 8.230 nan 0.000 0.467 128 c N 3.892 122.380 118.600 -0.186 0.000 2.289 128 c HA 0.513 5.083 4.570 -0.000 0.000 0.340 128 c C 0.679 174.710 174.090 -0.099 0.000 1.152 128 c CA -0.225 56.057 56.329 -0.079 0.000 1.650 128 c CB -1.681 40.832 42.510 0.004 0.000 2.203 128 c HN 0.745 nan 8.230 nan 0.000 0.511 129 R N 2.142 122.493 120.500 -0.249 0.000 2.459 129 R HA 0.331 4.671 4.340 -0.000 0.000 0.281 129 R C 0.326 176.578 176.300 -0.081 0.000 1.050 129 R CA -0.513 55.462 56.100 -0.207 0.000 1.055 129 R CB 0.612 30.701 30.300 -0.351 0.000 1.045 129 R HN 0.689 nan 8.270 nan 0.000 0.495 130 R N 1.853 122.400 120.500 0.079 0.000 2.585 130 R HA -0.035 4.305 4.340 -0.000 0.000 0.275 130 R C -0.105 176.185 176.300 -0.017 0.000 1.018 130 R CA 0.096 56.149 56.100 -0.079 0.000 1.072 130 R CB 0.290 30.570 30.300 -0.034 0.000 0.953 130 R HN 0.417 nan 8.270 nan 0.000 0.419 131 N N 1.500 120.162 118.700 -0.062 0.000 2.479 131 N HA 0.006 4.746 4.740 -0.000 0.000 0.257 131 N C -0.648 174.872 175.510 0.018 0.000 1.232 131 N CA 0.341 53.436 53.050 0.076 0.000 0.920 131 N CB 0.735 39.214 38.487 -0.013 0.000 1.105 131 N HN 0.506 nan 8.380 nan 0.000 0.444 132 T N 1.681 116.243 114.554 0.013 0.000 2.916 132 T HA 0.070 4.420 4.350 -0.000 0.000 0.303 132 T C 0.456 175.148 174.700 -0.014 0.000 1.025 132 T CA -0.053 62.042 62.100 -0.008 0.000 1.142 132 T CB 0.345 69.191 68.868 -0.037 0.000 0.947 132 T HN 0.285 nan 8.240 nan 0.000 0.544 133 E N 0.934 121.144 120.200 0.017 0.000 2.266 133 E HA 0.298 4.648 4.350 -0.000 0.000 0.277 133 E C -0.564 176.071 176.600 0.058 0.000 1.018 133 E CA -0.690 55.744 56.400 0.057 0.000 0.840 133 E CB 0.811 30.588 29.700 0.128 0.000 1.082 133 E HN 0.567 nan 8.360 nan 0.000 0.395 134 c N 3.100 121.721 118.600 0.035 0.000 2.347 134 c HA 0.500 5.070 4.570 -0.000 0.000 0.353 134 c C 0.919 174.981 174.090 -0.046 0.000 1.273 134 c CA -0.663 55.662 56.329 -0.007 0.000 1.861 134 c CB -0.480 42.044 42.510 0.023 0.000 2.420 134 c HN 0.777 nan 8.230 nan 0.000 0.542 135 A N 5.716 128.449 122.820 -0.146 0.000 2.366 135 A HA 0.488 4.808 4.320 -0.000 0.000 0.250 135 A C -2.356 175.060 177.584 -0.279 0.000 1.099 135 A CA -0.718 51.036 52.037 -0.471 0.000 0.794 135 A CB -0.456 18.369 19.000 -0.291 0.000 1.056 135 A HN 0.678 nan 8.150 nan 0.000 0.499 136 P HA 0.278 nan 4.420 nan 0.000 0.265 136 P C 0.899 178.221 177.300 0.037 0.000 1.193 136 P CA 1.859 64.863 63.100 -0.160 0.000 0.765 136 P CB 0.649 32.249 31.700 -0.165 0.000 0.823 137 G N 0.980 109.787 108.800 0.011 0.000 2.213 137 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 137 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 137 G C -0.223 174.441 174.900 -0.393 0.000 0.991 137 G CA -0.486 44.535 45.100 -0.132 0.000 0.629 137 G HN 0.409 nan 8.290 nan 0.000 0.517 138 F N 0.535 120.443 119.950 -0.071 0.000 2.563 138 F HA 0.726 5.253 4.527 -0.000 0.000 0.316 138 F C 0.686 176.437 175.800 -0.081 0.000 1.076 138 F CA -0.251 57.707 58.000 -0.070 0.000 0.921 138 F CB 2.236 41.193 39.000 -0.071 0.000 1.209 138 F HN 0.290 nan 8.300 nan 0.000 0.462 139 G N 0.186 109.041 108.800 0.092 0.000 2.533 139 G HA2 0.656 4.616 3.960 -0.000 0.000 0.304 139 G HA3 0.656 4.616 3.960 -0.000 0.000 0.304 139 G C -1.574 173.336 174.900 0.017 0.000 1.263 139 G CA -1.055 44.060 45.100 0.025 0.000 0.964 139 G HN 0.844 nan 8.290 nan 0.000 0.479 140 A N 0.564 123.377 122.820 -0.012 0.000 2.409 140 A HA 0.517 4.837 4.320 -0.000 0.000 0.267 140 A C 0.473 177.966 177.584 -0.151 0.000 1.127 140 A CA -0.215 51.767 52.037 -0.092 0.000 0.795 140 A CB 0.432 19.350 19.000 -0.137 0.000 1.061 140 A HN 0.667 nan 8.150 nan 0.000 0.502 141 Q N 1.177 120.883 119.800 -0.156 0.000 2.332 141 Q HA 0.257 4.597 4.340 -0.000 0.000 0.263 141 Q C -0.878 174.967 176.000 -0.258 0.000 0.979 141 Q CA 0.287 56.013 55.803 -0.128 0.000 0.885 141 Q CB 0.297 28.986 28.738 -0.082 0.000 1.218 141 Q HN 0.871 nan 8.270 nan 0.000 0.405 142 H N 2.223 121.266 119.070 -0.046 0.000 2.573 142 H HA 0.414 4.970 4.556 -0.000 0.000 0.351 142 H C -1.892 173.415 175.328 -0.035 0.000 1.163 142 H CA -1.691 54.334 56.048 -0.038 0.000 1.205 142 H CB 0.809 30.547 29.762 -0.039 0.000 1.605 142 H HN 0.613 nan 8.280 nan 0.000 0.525 143 P HA 0.084 nan 4.420 nan 0.000 0.271 143 P C -0.636 176.666 177.300 0.003 0.000 1.216 143 P CA -0.281 62.882 63.100 0.105 0.000 0.776 143 P CB 0.876 32.612 31.700 0.060 0.000 0.881 144 L N 3.074 124.287 121.223 -0.017 0.000 2.418 144 L HA 0.066 4.406 4.340 -0.000 0.000 0.274 144 L C 1.037 177.894 176.870 -0.022 0.000 1.135 144 L CA -0.229 54.560 54.840 -0.084 0.000 0.870 144 L CB 0.087 42.090 42.059 -0.093 0.000 1.154 144 L HN 0.272 nan 8.230 nan 0.000 0.462 145 Q N 3.648 123.431 119.800 -0.029 0.000 2.279 145 Q HA 0.253 4.593 4.340 -0.000 0.000 0.256 145 Q C -0.331 175.678 176.000 0.014 0.000 0.937 145 Q CA -0.793 55.007 55.803 -0.005 0.000 0.933 145 Q CB 1.977 30.709 28.738 -0.010 0.000 1.189 145 Q HN 0.427 nan 8.270 nan 0.000 0.417 146 L N 3.467 124.706 121.223 0.026 0.000 2.490 146 L HA -0.065 4.275 4.340 -0.000 0.000 0.274 146 L C 0.752 177.660 176.870 0.062 0.000 1.201 146 L CA 0.958 55.824 54.840 0.044 0.000 0.869 146 L CB -0.066 42.014 42.059 0.034 0.000 1.123 146 L HN 0.817 nan 8.230 nan 0.000 0.484 147 N N 1.215 119.976 118.700 0.102 0.000 2.828 147 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 147 N C -0.955 174.664 175.510 0.182 0.000 1.044 147 N CA 1.748 54.889 53.050 0.152 0.000 0.851 147 N CB -0.755 37.797 38.487 0.109 0.000 1.136 147 N HN 0.731 nan 8.380 nan 0.000 0.572 148 K N -0.009 120.463 120.400 0.121 0.000 2.375 148 K HA 0.325 4.645 4.320 -0.000 0.000 0.249 148 K C -1.019 175.554 176.600 -0.044 0.000 0.942 148 K CA -0.876 55.443 56.287 0.053 0.000 0.806 148 K CB 1.378 33.884 32.500 0.009 0.000 1.227 148 K HN 0.086 nan 8.250 nan 0.000 0.430 149 D N 0.860 121.088 120.400 -0.286 0.000 2.372 149 D HA 0.028 4.668 4.640 -0.000 0.000 0.243 149 D C -0.546 175.616 176.300 -0.231 0.000 1.121 149 D CA 0.289 53.989 54.000 -0.499 0.000 0.898 149 D CB 0.852 41.087 40.800 -0.942 0.000 1.202 149 D HN 0.294 nan 8.370 nan 0.000 0.428 150 T N 2.083 116.534 114.554 -0.172 0.000 2.934 150 T HA 0.203 4.553 4.350 -0.000 0.000 0.306 150 T C -0.167 174.461 174.700 -0.121 0.000 1.042 150 T CA -0.347 61.676 62.100 -0.129 0.000 1.145 150 T CB 0.428 69.235 68.868 -0.103 0.000 0.982 150 T HN 0.116 nan 8.240 nan 0.000 0.544 151 V N 3.645 123.494 119.914 -0.108 0.000 2.394 151 V HA 0.270 4.390 4.120 -0.000 0.000 0.282 151 V C 0.412 176.469 176.094 -0.062 0.000 1.031 151 V CA -0.965 61.286 62.300 -0.082 0.000 0.881 151 V CB 0.956 32.736 31.823 -0.071 0.000 0.982 151 V HN 1.026 nan 8.190 nan 0.000 0.451 152 c N 3.930 122.506 118.600 -0.041 0.000 2.365 152 c HA 0.750 5.320 4.570 -0.000 0.000 0.351 152 c C 0.710 174.851 174.090 0.085 0.000 1.240 152 c CA -0.241 56.095 56.329 0.011 0.000 2.062 152 c CB 0.763 43.252 42.510 -0.034 0.000 2.387 152 c HN 0.941 nan 8.230 nan 0.000 0.537 153 T N 4.691 119.327 114.554 0.137 0.000 2.886 153 T HA 0.447 4.797 4.350 -0.000 0.000 0.292 153 T C -2.755 172.017 174.700 0.120 0.000 1.012 153 T CA -0.777 61.396 62.100 0.122 0.000 0.982 153 T CB 1.727 70.600 68.868 0.007 0.000 1.018 153 T HN 0.461 nan 8.240 nan 0.000 0.451 154 P HA 0.174 nan 4.420 nan 0.000 0.268 154 P C -0.280 176.859 177.300 -0.269 0.000 1.205 154 P CA -0.426 62.411 63.100 -0.439 0.000 0.771 154 P CB 0.256 31.702 31.700 -0.424 0.000 0.858 155 c N 3.530 121.959 118.600 -0.285 0.000 2.653 155 c HA 0.172 4.742 4.570 -0.000 0.000 0.421 155 c C 1.436 175.447 174.090 -0.132 0.000 1.334 155 c CA -0.238 55.992 56.329 -0.165 0.000 1.885 155 c CB -1.335 41.128 42.510 -0.078 0.000 2.645 155 c HN 0.440 nan 8.230 nan 0.000 0.601 156 L N 3.221 124.363 121.223 -0.134 0.000 2.468 156 L HA 0.343 4.683 4.340 -0.000 0.000 0.254 156 L C 0.634 177.508 176.870 0.007 0.000 1.171 156 L CA -0.656 54.134 54.840 -0.083 0.000 0.809 156 L CB 0.085 42.059 42.059 -0.143 0.000 1.155 156 L HN 0.527 nan 8.230 nan 0.000 0.473 157 L N 1.640 122.854 121.223 -0.016 0.000 2.601 157 L HA -0.041 4.299 4.340 -0.000 0.000 0.277 157 L C 1.051 177.764 176.870 -0.262 0.000 1.219 157 L CA 1.381 56.167 54.840 -0.090 0.000 0.915 157 L CB 0.034 42.073 42.059 -0.033 0.000 1.160 157 L HN 0.992 nan 8.230 nan 0.000 0.494 158 G N 3.272 111.490 108.800 -0.970 0.000 2.175 158 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 158 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 158 G C -0.244 173.534 174.900 -1.870 0.000 0.982 158 G CA -0.048 43.982 45.100 -1.783 0.000 0.641 158 G HN 0.504 nan 8.290 nan 0.000 0.527 159 F N -0.179 119.185 119.950 -0.978 0.000 2.593 159 F HA 0.832 5.359 4.527 -0.000 0.000 0.320 159 F C 0.141 175.872 175.800 -0.115 0.000 1.060 159 F CA -1.245 56.482 58.000 -0.454 0.000 0.940 159 F CB 1.779 40.615 39.000 -0.274 0.000 1.268 159 F HN 0.252 nan 8.300 nan 0.000 0.475 160 F N -0.597 119.385 119.950 0.054 0.000 2.662 160 F HA 0.807 5.334 4.527 -0.000 0.000 0.312 160 F C -1.066 174.789 175.800 0.093 0.000 1.113 160 F CA -1.012 57.062 58.000 0.125 0.000 0.951 160 F CB 1.959 41.124 39.000 0.275 0.000 1.344 160 F HN 0.365 nan 8.300 nan 0.000 0.462 161 S N 0.850 116.540 115.700 -0.016 0.000 2.677 161 S HA 0.341 4.811 4.470 -0.000 0.000 0.283 161 S C -1.041 173.582 174.600 0.038 0.000 1.159 161 S CA -0.410 57.703 58.200 -0.146 0.000 1.001 161 S CB 1.130 64.273 63.200 -0.094 0.000 1.032 161 S HN 0.847 nan 8.310 nan 0.000 0.487 162 D N 2.970 123.399 120.400 0.050 0.000 2.479 162 D HA 0.192 4.832 4.640 -0.000 0.000 0.218 162 D C 0.464 176.795 176.300 0.052 0.000 1.177 162 D CA -0.007 54.070 54.000 0.129 0.000 0.830 162 D CB 0.093 41.060 40.800 0.278 0.000 1.014 162 D HN 0.387 nan 8.370 nan 0.000 0.503 163 V N -3.064 116.842 119.914 -0.013 0.000 3.040 163 V HA 0.648 4.768 4.120 -0.000 0.000 0.312 163 V C -0.803 175.248 176.094 -0.072 0.000 1.115 163 V CA -1.333 60.980 62.300 0.022 0.000 0.998 163 V CB 1.477 33.338 31.823 0.062 0.000 1.042 163 V HN -0.166 nan 8.190 nan 0.000 0.433 164 F N 2.006 121.979 119.950 0.038 0.000 2.424 164 F HA 0.737 5.264 4.527 0.000 0.000 0.356 164 F C 0.783 176.590 175.800 0.011 0.000 1.110 164 F CA 0.489 58.504 58.000 0.025 0.000 1.161 164 F CB 1.351 40.360 39.000 0.015 0.000 1.115 164 F HN 0.786 nan 8.300 nan 0.000 0.507 165 S N 0.959 116.742 115.700 0.138 0.000 2.535 165 S HA 0.332 4.802 4.470 -0.000 0.000 0.272 165 S C 0.300 174.923 174.600 0.039 0.000 1.149 165 S CA -0.224 58.022 58.200 0.076 0.000 0.888 165 S CB 1.269 64.497 63.200 0.048 0.000 1.110 165 S HN 0.617 nan 8.310 nan 0.000 0.463 166 S N 1.843 117.550 115.700 0.013 0.000 2.548 166 S HA 0.078 4.548 4.470 -0.000 0.000 0.215 166 S C 1.263 175.839 174.600 -0.041 0.000 0.976 166 S CA 0.966 59.153 58.200 -0.022 0.000 0.908 166 S CB -0.300 62.874 63.200 -0.043 0.000 0.781 166 S HN 0.957 nan 8.310 nan 0.000 0.519 167 T N -2.462 112.085 114.554 -0.012 0.000 2.987 167 T HA 0.243 4.593 4.350 -0.000 0.000 0.248 167 T C -0.247 174.498 174.700 0.076 0.000 0.997 167 T CA -0.173 61.931 62.100 0.007 0.000 1.013 167 T CB -0.432 68.456 68.868 0.034 0.000 1.077 167 T HN 0.110 nan 8.240 nan 0.000 0.483 168 D N 3.612 124.048 120.400 0.059 0.000 2.383 168 D HA 0.265 4.905 4.640 -0.000 0.000 0.252 168 D C 0.331 176.680 176.300 0.081 0.000 1.166 168 D CA -0.096 53.945 54.000 0.069 0.000 0.879 168 D CB 1.089 41.899 40.800 0.017 0.000 1.164 168 D HN 0.617 nan 8.370 nan 0.000 0.462 169 K N 0.668 121.147 120.400 0.132 0.000 2.118 169 K HA 0.387 4.707 4.320 -0.000 0.000 0.240 169 K C -0.285 176.298 176.600 -0.028 0.000 1.035 169 K CA -0.782 55.554 56.287 0.081 0.000 0.899 169 K CB 0.324 32.885 32.500 0.102 0.000 1.085 169 K HN 0.277 nan 8.250 nan 0.000 0.498 170 c N 2.077 120.640 118.600 -0.062 0.000 2.648 170 c HA 0.098 4.668 4.570 -0.000 0.000 0.419 170 c C 0.543 174.615 174.090 -0.031 0.000 1.352 170 c CA -0.537 55.739 56.329 -0.089 0.000 1.816 170 c CB -1.133 41.326 42.510 -0.084 0.000 2.598 170 c HN 0.721 nan 8.230 nan 0.000 0.598 171 K N 5.064 125.366 120.400 -0.164 0.000 2.110 171 K HA 0.568 4.888 4.320 -0.000 0.000 0.263 171 K C -2.835 173.798 176.600 0.055 0.000 0.975 171 K CA -1.253 54.982 56.287 -0.087 0.000 0.895 171 K CB 0.832 33.191 32.500 -0.233 0.000 1.060 171 K HN 0.313 nan 8.250 nan 0.000 0.448 172 P HA 0.039 nan 4.420 nan 0.000 0.276 172 P C -0.537 176.834 177.300 0.119 0.000 1.244 172 P CA -0.436 62.502 63.100 -0.271 0.000 0.801 172 P CB 0.338 31.804 31.700 -0.391 0.000 1.006 173 W N 0.618 121.895 121.300 -0.039 0.000 2.187 173 W HA 0.040 4.700 4.660 -0.000 0.000 0.348 173 W C 0.785 177.285 176.519 -0.032 0.000 1.282 173 W CA 0.246 57.578 57.345 -0.022 0.000 1.271 173 W CB -1.096 28.285 29.460 -0.132 0.000 1.170 173 W HN 0.212 nan 8.180 nan 0.000 0.583 174 T N 4.189 118.862 114.554 0.199 0.000 2.930 174 T HA 0.022 4.372 4.350 -0.000 0.000 0.306 174 T C 0.367 175.103 174.700 0.060 0.000 1.045 174 T CA -0.251 61.906 62.100 0.096 0.000 1.134 174 T CB 0.146 69.038 68.868 0.041 0.000 0.961 174 T HN 0.112 nan 8.240 nan 0.000 0.545 175 N N 1.864 120.589 118.700 0.041 0.000 2.462 175 N HA 0.144 4.884 4.740 -0.000 0.000 0.242 175 N C 0.796 176.308 175.510 0.004 0.000 1.010 175 N CA -0.257 52.805 53.050 0.021 0.000 0.939 175 N CB 0.995 39.493 38.487 0.019 0.000 1.127 175 N HN 0.620 nan 8.380 nan 0.000 0.509 176 c N 0.669 119.262 118.600 -0.011 0.000 2.403 176 c HA -0.145 4.425 4.570 -0.000 0.000 0.279 176 c C 2.809 176.893 174.090 -0.011 0.000 1.269 176 c CA 0.965 57.283 56.329 -0.019 0.000 1.774 176 c CB -0.832 41.657 42.510 -0.034 0.000 1.993 176 c HN 0.737 nan 8.230 nan 0.000 0.496 177 T N 0.462 115.012 114.554 -0.008 0.000 2.803 177 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 177 T C 1.462 176.161 174.700 -0.001 0.000 1.052 177 T CA 1.218 63.315 62.100 -0.005 0.000 1.136 177 T CB -0.230 68.635 68.868 -0.004 0.000 0.864 177 T HN 0.575 nan 8.240 nan 0.000 0.467 178 L N 0.165 121.389 121.223 0.002 0.000 2.362 178 L HA 0.112 4.452 4.340 -0.000 0.000 0.219 178 L C 1.944 178.817 176.870 0.004 0.000 1.134 178 L CA 0.770 55.613 54.840 0.005 0.000 0.807 178 L CB -0.327 41.738 42.059 0.010 0.000 0.927 178 L HN 0.306 nan 8.230 nan 0.000 0.447 179 L N -0.519 120.704 121.223 0.001 0.000 2.640 179 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 179 L C 1.247 178.115 176.870 -0.003 0.000 1.123 179 L CA 0.223 55.064 54.840 0.000 0.000 0.900 179 L CB -0.069 41.989 42.059 -0.001 0.000 1.146 179 L HN 0.356 nan 8.230 nan 0.000 0.484 180 G N 1.040 109.838 108.800 -0.004 0.000 2.198 180 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 180 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 180 G C 0.067 174.962 174.900 -0.008 0.000 1.042 180 G CA 0.332 45.429 45.100 -0.005 0.000 0.791 180 G HN 0.414 nan 8.290 nan 0.000 0.502 181 K N -1.472 118.922 120.400 -0.011 0.000 2.372 181 K HA 0.837 5.157 4.320 -0.000 0.000 0.251 181 K C -0.102 176.486 176.600 -0.019 0.000 1.055 181 K CA -1.054 55.223 56.287 -0.015 0.000 0.879 181 K CB 1.557 34.047 32.500 -0.018 0.000 1.384 181 K HN 0.091 nan 8.250 nan 0.000 0.465 182 L N 0.714 121.923 121.223 -0.024 0.000 2.319 182 L HA 0.404 4.744 4.340 -0.000 0.000 0.267 182 L C -0.184 176.661 176.870 -0.040 0.000 1.011 182 L CA -0.811 54.012 54.840 -0.028 0.000 0.818 182 L CB 1.790 43.834 42.059 -0.025 0.000 1.316 182 L HN 0.630 nan 8.230 nan 0.000 0.432 183 E N 0.765 120.935 120.200 -0.050 0.000 2.220 183 E HA 0.194 4.544 4.350 -0.000 0.000 0.272 183 E C 0.317 176.878 176.600 -0.066 0.000 1.099 183 E CA 0.125 56.480 56.400 -0.075 0.000 0.907 183 E CB 1.296 30.939 29.700 -0.095 0.000 1.022 183 E HN 0.701 nan 8.360 nan 0.000 0.428 184 A N 4.704 127.491 122.820 -0.056 0.000 1.850 184 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 184 A C 0.558 178.146 177.584 0.007 0.000 1.208 184 A CA 0.983 53.005 52.037 -0.025 0.000 0.609 184 A CB -0.114 18.875 19.000 -0.019 0.000 0.860 184 A HN 0.793 nan 8.150 nan 0.000 0.448 185 H N -1.189 117.796 119.070 -0.141 0.000 2.717 185 H HA 0.554 5.110 4.556 -0.000 0.000 0.366 185 H C -0.474 174.702 175.328 -0.254 0.000 1.132 185 H CA -0.521 55.428 56.048 -0.165 0.000 1.180 185 H CB 1.148 30.824 29.762 -0.144 0.000 1.678 185 H HN 0.401 nan 8.280 nan 0.000 0.537 186 Q N 2.188 121.551 119.800 -0.728 0.000 2.368 186 Q HA 0.396 4.736 4.340 -0.000 0.000 0.237 186 Q C 0.159 175.699 176.000 -0.767 0.000 0.987 186 Q CA -0.118 55.252 55.803 -0.722 0.000 0.896 186 Q CB 0.764 29.131 28.738 -0.618 0.000 1.241 186 Q HN 0.870 nan 8.270 nan 0.000 0.485 187 G N 0.350 108.441 108.800 -1.182 0.000 2.547 187 G HA2 0.429 4.389 3.960 -0.000 0.000 0.291 187 G HA3 0.429 4.389 3.960 -0.000 0.000 0.291 187 G C -0.384 174.268 174.900 -0.413 0.000 1.211 187 G CA 0.072 44.573 45.100 -0.997 0.000 0.950 187 G HN 0.729 nan 8.290 nan 0.000 0.504 188 T N -3.949 110.602 114.554 -0.004 0.000 2.735 188 T HA 0.467 4.817 4.350 -0.000 0.000 0.262 188 T C 1.608 176.567 174.700 0.433 0.000 0.955 188 T CA 0.500 62.733 62.100 0.221 0.000 1.022 188 T CB 0.909 69.842 68.868 0.107 0.000 1.455 188 T HN 0.649 nan 8.240 nan 0.000 0.583 189 T N -2.218 112.500 114.554 0.272 0.000 3.088 189 T HA 0.189 4.539 4.350 -0.000 0.000 0.259 189 T C 1.164 176.016 174.700 0.254 0.000 1.122 189 T CA 0.499 62.737 62.100 0.230 0.000 1.095 189 T CB -0.298 68.597 68.868 0.045 0.000 0.930 189 T HN 0.687 nan 8.240 nan 0.000 0.508 190 E N 0.964 121.304 120.200 0.233 0.000 2.465 190 E HA 0.172 4.522 4.350 -0.000 0.000 0.209 190 E C 0.403 177.171 176.600 0.280 0.000 0.951 190 E CA 0.045 56.574 56.400 0.214 0.000 0.997 190 E CB 0.761 30.531 29.700 0.116 0.000 1.025 190 E HN 0.615 nan 8.360 nan 0.000 0.500 191 S N -0.034 115.777 115.700 0.185 0.000 2.595 191 S HA 0.375 4.845 4.470 -0.000 0.000 0.281 191 S C -0.835 173.453 174.600 -0.520 0.000 1.117 191 S CA -1.088 57.084 58.200 -0.048 0.000 0.873 191 S CB 2.591 65.760 63.200 -0.052 0.000 1.108 191 S HN -0.127 nan 8.310 nan 0.000 0.477 192 D N 0.329 120.185 120.400 -0.908 0.000 2.377 192 D HA 0.379 5.019 4.640 -0.000 0.000 0.245 192 D C 0.001 175.912 176.300 -0.649 0.000 1.196 192 D CA -0.449 52.906 54.000 -1.075 0.000 0.962 192 D CB 1.203 41.502 40.800 -0.835 0.000 1.127 192 D HN 0.410 nan 8.370 nan 0.000 0.471 193 V N 0.964 120.486 119.914 -0.654 0.000 2.963 193 V HA 0.124 4.244 4.120 -0.000 0.000 0.306 193 V C 0.129 176.055 176.094 -0.280 0.000 1.077 193 V CA -0.289 61.703 62.300 -0.513 0.000 1.124 193 V CB 1.230 32.779 31.823 -0.456 0.000 0.987 193 V HN 0.391 nan 8.190 nan 0.000 0.487 194 V N 2.231 122.027 119.914 -0.197 0.000 2.398 194 V HA 0.525 4.644 4.120 -0.000 0.000 0.286 194 V C -0.187 175.852 176.094 -0.090 0.000 1.026 194 V CA -0.781 61.450 62.300 -0.115 0.000 0.868 194 V CB 0.825 32.603 31.823 -0.075 0.000 0.982 194 V HN 0.846 nan 8.190 nan 0.000 0.443 195 c N 4.040 122.597 118.600 -0.072 0.000 2.365 195 c HA 0.779 5.349 4.570 -0.000 0.000 0.351 195 c C 0.745 174.811 174.090 -0.040 0.000 1.240 195 c CA 0.022 56.318 56.329 -0.054 0.000 2.062 195 c CB 0.931 43.415 42.510 -0.043 0.000 2.387 195 c HN 1.060 nan 8.230 nan 0.000 0.537 196 S N 1.154 116.833 115.700 -0.035 0.000 2.513 196 S HA 0.609 5.079 4.470 -0.000 0.000 0.299 196 S C -0.132 174.455 174.600 -0.022 0.000 1.087 196 S CA -0.427 57.757 58.200 -0.028 0.000 1.012 196 S CB 1.028 64.212 63.200 -0.027 0.000 1.044 196 S HN 0.901 nan 8.310 nan 0.000 0.485 197 S N 3.080 118.769 115.700 -0.019 0.000 2.835 197 S HA 0.510 4.980 4.470 -0.000 0.000 0.286 197 S C 0.056 174.648 174.600 -0.014 0.000 1.194 197 S CA -0.569 57.622 58.200 -0.015 0.000 1.031 197 S CB 0.557 63.749 63.200 -0.012 0.000 1.216 197 S HN 0.506 nan 8.310 nan 0.000 0.502 198 S N 2.368 118.059 115.700 -0.014 0.000 2.768 198 S HA 0.889 5.359 4.470 -0.000 0.000 0.300 198 S C -0.559 174.034 174.600 -0.011 0.000 1.122 198 S CA -0.659 57.533 58.200 -0.013 0.000 0.995 198 S CB 1.251 64.442 63.200 -0.015 0.000 1.195 198 S HN 0.754 nan 8.310 nan 0.000 0.547 199 M N 0.000 119.594 119.600 -0.010 0.000 2.572 199 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 199 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 199 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 199 M HN 0.000 nan 8.290 nan 0.000 0.411