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 2glp_1_F DATA FIRST_RESID 11 DATA SEQUENCE QFFIEHILQI LPHRYPMLLV DRITELQANQ KIVAYKNITF NEDVFNGHFP DATA SEQUENCE NKPIFPGVLI VEGMAQSGGF LAFTSLWGFD PEIAKTKIVY FMTIDKVKFR DATA SEQUENCE IPVTPGDRLE YHLEVLKHKG MIWQVGGTAQ VDGKVVAEAE LKAMIAE 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.797 176.000 -0.339 0.000 1.003 11 Q CA 0.000 55.687 55.803 -0.193 0.000 1.022 11 Q CB 0.000 28.559 28.738 -0.298 0.000 1.108 12 F N 0.790 120.614 119.950 -0.209 0.000 2.477 12 F HA 0.580 5.107 4.527 0.000 0.000 0.335 12 F C -0.516 175.142 175.800 -0.236 0.000 1.130 12 F CA -0.491 57.556 58.000 0.078 0.000 0.948 12 F CB 0.914 39.924 39.000 0.016 0.000 1.154 12 F HN 0.342 nan 8.300 nan 0.000 0.439 13 F N 2.208 122.202 119.950 0.074 0.000 2.403 13 F HA 0.336 4.863 4.527 0.000 0.000 0.326 13 F C 1.613 177.319 175.800 -0.157 0.000 1.099 13 F CA -0.629 57.281 58.000 -0.151 0.000 1.036 13 F CB 0.253 39.104 39.000 -0.249 0.000 1.336 13 F HN 0.369 nan 8.300 nan 0.000 0.497 14 I N 1.089 121.692 120.570 0.056 0.000 2.236 14 I HA -0.300 3.870 4.170 0.000 0.000 0.249 14 I C 1.908 178.045 176.117 0.033 0.000 1.102 14 I CA 1.818 63.127 61.300 0.015 0.000 1.365 14 I CB -0.603 37.406 38.000 0.016 0.000 1.051 14 I HN 0.644 nan 8.210 nan 0.000 0.420 15 E N -1.097 119.093 120.200 -0.017 0.000 2.150 15 E HA -0.209 4.141 4.350 0.000 0.000 0.193 15 E C 1.979 178.692 176.600 0.188 0.000 0.985 15 E CA 1.754 58.169 56.400 0.025 0.000 0.814 15 E CB -0.614 29.063 29.700 -0.038 0.000 0.752 15 E HN 0.687 nan 8.360 nan 0.000 0.466 16 H N 0.162 119.413 119.070 0.301 0.000 2.372 16 H HA 0.086 4.642 4.556 0.000 0.000 0.301 16 H C 2.043 177.682 175.328 0.518 0.000 1.065 16 H CA 0.829 57.198 56.048 0.535 0.000 1.364 16 H CB 0.019 30.114 29.762 0.556 0.000 1.406 16 H HN 0.032 nan 8.280 nan 0.000 0.521 17 I N 0.974 121.800 120.570 0.426 0.000 2.163 17 I HA -0.299 3.871 4.170 0.000 0.000 0.243 17 I C 1.983 178.217 176.117 0.194 0.000 1.085 17 I CA 1.248 62.714 61.300 0.276 0.000 1.347 17 I CB -0.247 37.771 38.000 0.030 0.000 1.044 17 I HN 0.236 nan 8.210 nan 0.000 0.408 18 L N -0.058 121.253 121.223 0.146 0.000 2.187 18 L HA -0.244 4.096 4.340 0.000 0.000 0.213 18 L C 2.424 179.323 176.870 0.048 0.000 1.100 18 L CA 1.301 56.191 54.840 0.084 0.000 0.765 18 L CB -0.478 41.627 42.059 0.076 0.000 0.904 18 L HN 0.362 nan 8.230 nan 0.000 0.437 19 Q N -0.947 118.909 119.800 0.095 0.000 2.389 19 Q HA -0.040 4.300 4.340 0.000 0.000 0.204 19 Q C 1.731 177.592 176.000 -0.231 0.000 0.944 19 Q CA 0.620 56.413 55.803 -0.018 0.000 0.908 19 Q CB 0.472 29.263 28.738 0.088 0.000 1.002 19 Q HN 0.454 nan 8.270 nan 0.000 0.493 20 I N -0.312 120.111 120.570 -0.246 0.000 3.136 20 I HA 0.059 4.229 4.170 0.000 0.000 0.262 20 I C 0.925 176.624 176.117 -0.696 0.000 1.132 20 I CA 0.477 61.437 61.300 -0.568 0.000 1.450 20 I CB -0.457 37.165 38.000 -0.630 0.000 1.315 20 I HN 0.083 nan 8.210 nan 0.000 0.460 21 L N 3.479 124.519 121.223 -0.305 0.000 2.397 21 L HA 0.137 4.477 4.340 0.000 0.000 0.271 21 L C -1.146 175.681 176.870 -0.072 0.000 1.148 21 L CA -0.956 53.794 54.840 -0.149 0.000 0.825 21 L CB 0.543 42.664 42.059 0.105 0.000 1.117 21 L HN 0.011 nan 8.230 nan 0.000 0.456 22 P HA -0.024 nan 4.420 nan 0.000 0.239 22 P C 0.022 177.274 177.300 -0.080 0.000 1.188 22 P CA 0.343 63.382 63.100 -0.102 0.000 0.794 22 P CB 0.170 31.776 31.700 -0.156 0.000 0.937 23 H N 0.697 119.746 119.070 -0.035 0.000 3.001 23 H HA 0.287 4.843 4.556 0.000 0.000 0.334 23 H C 0.787 176.112 175.328 -0.004 0.000 1.034 23 H CA 0.752 56.788 56.048 -0.020 0.000 1.420 23 H CB 0.146 29.899 29.762 -0.015 0.000 1.405 23 H HN -0.077 nan 8.280 nan 0.000 0.593 24 R N 0.580 121.147 120.500 0.112 0.000 2.950 24 R HA 0.313 4.653 4.340 0.000 0.000 0.253 24 R C -1.232 175.138 176.300 0.117 0.000 1.168 24 R CA -1.321 54.842 56.100 0.105 0.000 1.014 24 R CB 0.496 30.843 30.300 0.079 0.000 1.228 24 R HN 0.648 nan 8.270 nan 0.000 0.487 25 Y N 3.001 123.316 120.300 0.025 0.000 2.610 25 Y HA 0.181 4.731 4.550 0.000 0.000 0.332 25 Y C -1.344 174.562 175.900 0.010 0.000 1.201 25 Y CA -0.849 57.262 58.100 0.018 0.000 1.465 25 Y CB 0.749 39.217 38.460 0.012 0.000 1.283 25 Y HN 0.401 nan 8.280 nan 0.000 0.563 26 P HA 0.172 nan 4.420 nan 0.000 0.240 26 P C -0.519 176.566 177.300 -0.357 0.000 1.854 26 P CA 0.128 62.660 63.100 -0.947 0.000 1.081 26 P CB 0.341 31.293 31.700 -1.247 0.000 1.646 27 M N -0.101 119.411 119.600 -0.146 0.000 2.416 27 M HA 0.204 4.684 4.480 0.000 0.000 0.337 27 M C -0.074 176.246 176.300 0.033 0.000 1.074 27 M CA -0.506 54.772 55.300 -0.036 0.000 0.968 27 M CB 0.536 33.149 32.600 0.021 0.000 1.472 27 M HN 0.007 nan 8.290 nan 0.000 0.539 28 L N 2.100 123.341 121.223 0.030 0.000 2.288 28 L HA 0.374 4.714 4.340 0.000 0.000 0.283 28 L C -0.106 176.769 176.870 0.009 0.000 1.072 28 L CA 0.340 55.197 54.840 0.030 0.000 0.862 28 L CB 0.072 42.175 42.059 0.074 0.000 1.245 28 L HN 0.225 nan 8.230 nan 0.000 0.432 29 L N 5.788 126.996 121.223 -0.025 0.000 2.984 29 L HA 0.380 4.721 4.340 0.000 0.000 0.246 29 L C -0.597 176.309 176.870 0.061 0.000 1.268 29 L CA -0.270 54.599 54.840 0.048 0.000 1.054 29 L CB 0.128 42.255 42.059 0.113 0.000 1.393 29 L HN 0.303 nan 8.230 nan 0.000 0.532 30 V N -1.086 118.822 119.914 -0.010 0.000 2.525 30 V HA 0.261 4.381 4.120 0.000 0.000 0.299 30 V C -0.099 175.934 176.094 -0.102 0.000 1.034 30 V CA -0.485 61.800 62.300 -0.025 0.000 0.863 30 V CB 2.265 34.018 31.823 -0.116 0.000 0.999 30 V HN 0.091 nan 8.190 nan 0.000 0.423 31 D N 2.600 122.889 120.400 -0.185 0.000 2.277 31 D HA 0.160 4.800 4.640 0.000 0.000 0.209 31 D C 0.831 176.921 176.300 -0.351 0.000 0.970 31 D CA 0.687 54.546 54.000 -0.236 0.000 0.874 31 D CB 0.850 41.508 40.800 -0.237 0.000 0.982 31 D HN 0.461 nan 8.370 nan 0.000 0.504 32 R N 0.035 120.199 120.500 -0.559 0.000 2.663 32 R HA 0.341 4.681 4.340 0.000 0.000 0.267 32 R C -1.790 174.221 176.300 -0.481 0.000 1.038 32 R CA -0.551 55.211 56.100 -0.563 0.000 0.886 32 R CB 1.699 31.578 30.300 -0.703 0.000 1.249 32 R HN -0.224 nan 8.270 nan 0.000 0.463 33 I N 3.616 123.960 120.570 -0.378 0.000 2.355 33 I HA 0.171 4.341 4.170 0.000 0.000 0.288 33 I C 1.381 177.420 176.117 -0.129 0.000 0.999 33 I CA -0.298 60.839 61.300 -0.272 0.000 1.163 33 I CB 1.408 39.183 38.000 -0.374 0.000 1.316 33 I HN 0.897 nan 8.210 nan 0.000 0.454 34 T N 1.402 115.916 114.554 -0.065 0.000 3.039 34 T HA 0.149 4.499 4.350 0.000 0.000 0.250 34 T C 0.521 175.238 174.700 0.028 0.000 1.052 34 T CA 0.203 62.294 62.100 -0.015 0.000 1.125 34 T CB 0.706 69.592 68.868 0.031 0.000 0.908 34 T HN 0.594 nan 8.240 nan 0.000 0.473 35 E N -0.333 119.887 120.200 0.033 0.000 2.321 35 E HA 0.569 4.920 4.350 0.000 0.000 0.278 35 E C -2.314 174.331 176.600 0.074 0.000 0.902 35 E CA -0.983 55.457 56.400 0.066 0.000 0.758 35 E CB 2.126 31.855 29.700 0.049 0.000 1.213 35 E HN 0.208 nan 8.360 nan 0.000 0.426 36 L N 3.230 124.526 121.223 0.123 0.000 2.470 36 L HA 0.425 4.765 4.340 0.000 0.000 0.268 36 L C -1.772 175.163 176.870 0.108 0.000 0.964 36 L CA -0.027 54.880 54.840 0.112 0.000 0.839 36 L CB 1.906 44.054 42.059 0.150 0.000 1.276 36 L HN 0.582 nan 8.230 nan 0.000 0.403 37 Q N 4.701 124.547 119.800 0.076 0.000 2.414 37 Q HA 0.636 4.976 4.340 0.000 0.000 0.256 37 Q C -0.360 175.672 176.000 0.053 0.000 0.974 37 Q CA -0.789 55.055 55.803 0.069 0.000 0.723 37 Q CB 1.951 30.728 28.738 0.064 0.000 1.281 37 Q HN 0.890 nan 8.270 nan 0.000 0.470 38 A N 2.641 125.490 122.820 0.048 0.000 2.598 38 A HA -0.112 4.208 4.320 0.000 0.000 0.239 38 A C 0.472 178.082 177.584 0.042 0.000 1.032 38 A CA 0.992 53.046 52.037 0.029 0.000 0.760 38 A CB -0.449 18.570 19.000 0.033 0.000 0.946 38 A HN 1.057 nan 8.150 nan 0.000 0.512 39 N N 0.383 119.115 118.700 0.054 0.000 2.713 39 N HA -0.271 4.469 4.740 0.000 0.000 0.251 39 N C 0.774 176.317 175.510 0.054 0.000 1.117 39 N CA 1.851 54.933 53.050 0.053 0.000 0.770 39 N CB -0.754 37.748 38.487 0.024 0.000 1.137 39 N HN 0.863 nan 8.380 nan 0.000 0.566 40 Q N -0.726 119.112 119.800 0.062 0.000 2.380 40 Q HA 0.237 4.577 4.340 0.000 0.000 0.181 40 Q C 0.135 176.175 176.000 0.068 0.000 0.657 40 Q CA 0.304 56.143 55.803 0.060 0.000 0.819 40 Q CB 0.670 29.441 28.738 0.054 0.000 1.184 40 Q HN 0.399 nan 8.270 nan 0.000 0.535 41 K N -0.318 120.120 120.400 0.064 0.000 2.533 41 K HA 0.679 4.999 4.320 0.000 0.000 0.284 41 K C -1.576 175.057 176.600 0.056 0.000 1.025 41 K CA -0.770 55.558 56.287 0.068 0.000 0.900 41 K CB 2.059 34.606 32.500 0.079 0.000 1.519 41 K HN 0.181 nan 8.250 nan 0.000 0.432 42 I N 0.990 121.591 120.570 0.051 0.000 2.722 42 I HA 0.386 4.556 4.170 0.000 0.000 0.292 42 I C -1.916 174.200 176.117 -0.003 0.000 1.267 42 I CA -0.974 60.341 61.300 0.025 0.000 1.036 42 I CB 2.344 40.351 38.000 0.012 0.000 1.281 42 I HN 0.492 nan 8.210 nan 0.000 0.423 43 V N 6.831 126.721 119.914 -0.040 0.000 2.487 43 V HA 0.944 5.064 4.120 0.000 0.000 0.298 43 V C -0.047 175.993 176.094 -0.091 0.000 1.028 43 V CA -0.131 62.087 62.300 -0.137 0.000 0.860 43 V CB 1.154 32.878 31.823 -0.165 0.000 0.991 43 V HN 0.887 nan 8.190 nan 0.000 0.427 44 A N 4.540 127.328 122.820 -0.054 0.000 2.567 44 A HA 1.068 5.388 4.320 0.000 0.000 0.289 44 A C -1.588 176.050 177.584 0.089 0.000 1.177 44 A CA -0.599 51.434 52.037 -0.006 0.000 0.694 44 A CB 2.193 21.169 19.000 -0.040 0.000 1.292 44 A HN 1.510 nan 8.150 nan 0.000 0.425 45 Y N -1.401 118.857 120.300 -0.069 0.000 2.656 45 Y HA 0.787 5.338 4.550 0.000 0.000 0.334 45 Y C -1.064 174.766 175.900 -0.117 0.000 1.179 45 Y CA -0.958 57.012 58.100 -0.216 0.000 1.050 45 Y CB 1.401 39.730 38.460 -0.218 0.000 1.308 45 Y HN 0.738 nan 8.280 nan 0.000 0.456 46 K N 2.588 122.963 120.400 -0.042 0.000 2.471 46 K HA 0.409 4.729 4.320 0.000 0.000 0.252 46 K C -1.537 175.083 176.600 0.033 0.000 0.938 46 K CA -0.748 55.524 56.287 -0.025 0.000 0.796 46 K CB 1.274 33.787 32.500 0.022 0.000 1.161 46 K HN 0.876 nan 8.250 nan 0.000 0.425 47 N N 3.481 122.232 118.700 0.085 0.000 2.530 47 N HA 0.200 4.940 4.740 0.000 0.000 0.273 47 N C -0.451 175.044 175.510 -0.024 0.000 1.173 47 N CA -0.057 53.033 53.050 0.066 0.000 0.967 47 N CB 0.570 39.123 38.487 0.110 0.000 1.109 47 N HN 0.452 nan 8.380 nan 0.000 0.453 48 I N 1.016 121.558 120.570 -0.046 0.000 2.378 48 I HA 0.281 4.451 4.170 0.000 0.000 0.291 48 I C 0.788 176.946 176.117 0.068 0.000 0.992 48 I CA -0.319 60.963 61.300 -0.031 0.000 1.154 48 I CB 0.898 38.836 38.000 -0.103 0.000 1.315 48 I HN 0.296 nan 8.210 nan 0.000 0.448 49 T N 4.288 118.940 114.554 0.162 0.000 2.906 49 T HA 0.373 4.723 4.350 0.000 0.000 0.295 49 T C 0.545 175.361 174.700 0.193 0.000 1.075 49 T CA -0.368 61.821 62.100 0.147 0.000 1.005 49 T CB 1.067 70.017 68.868 0.136 0.000 1.136 49 T HN 0.344 nan 8.240 nan 0.000 0.498 50 F N 2.888 122.826 119.950 -0.020 0.000 2.293 50 F HA 0.193 4.720 4.527 0.000 0.000 0.300 50 F C 1.821 177.710 175.800 0.147 0.000 1.086 50 F CA 1.193 59.155 58.000 -0.062 0.000 1.375 50 F CB -0.112 38.835 39.000 -0.089 0.000 1.045 50 F HN 0.672 nan 8.300 nan 0.000 0.516 51 N N 1.193 119.985 118.700 0.153 0.000 2.626 51 N HA -0.071 4.669 4.740 0.000 0.000 0.226 51 N C -0.795 174.778 175.510 0.106 0.000 1.376 51 N CA 0.070 53.181 53.050 0.102 0.000 0.894 51 N CB -0.304 38.259 38.487 0.127 0.000 1.218 51 N HN 0.459 nan 8.380 nan 0.000 0.492 52 E N -0.264 120.016 120.200 0.135 0.000 2.187 52 E HA 0.021 4.371 4.350 0.000 0.000 0.268 52 E C -0.214 176.401 176.600 0.025 0.000 0.896 52 E CA -0.609 55.873 56.400 0.137 0.000 0.766 52 E CB 1.739 31.554 29.700 0.191 0.000 1.142 52 E HN 0.099 nan 8.360 nan 0.000 0.408 53 D N 1.927 122.330 120.400 0.004 0.000 2.182 53 D HA -0.167 4.474 4.640 0.000 0.000 0.201 53 D C 1.765 177.990 176.300 -0.126 0.000 0.986 53 D CA 1.417 55.394 54.000 -0.038 0.000 0.847 53 D CB 0.253 41.056 40.800 0.006 0.000 0.942 53 D HN 0.355 nan 8.370 nan 0.000 0.467 54 V N -1.609 118.156 119.914 -0.249 0.000 2.469 54 V HA -0.207 3.913 4.120 0.000 0.000 0.251 54 V C 2.160 178.051 176.094 -0.338 0.000 1.064 54 V CA 1.376 63.455 62.300 -0.369 0.000 1.066 54 V CB -1.433 30.033 31.823 -0.594 0.000 0.667 54 V HN 0.112 nan 8.190 nan 0.000 0.461 55 F N 1.082 120.951 119.950 -0.135 0.000 2.546 55 F HA -0.001 4.526 4.527 0.000 0.000 0.298 55 F C 2.421 178.152 175.800 -0.114 0.000 1.120 55 F CA 1.051 58.972 58.000 -0.132 0.000 1.456 55 F CB -0.521 38.336 39.000 -0.238 0.000 1.088 55 F HN 0.198 nan 8.300 nan 0.000 0.572 56 N N 0.137 118.849 118.700 0.019 0.000 2.309 56 N HA -0.076 4.664 4.740 0.000 0.000 0.182 56 N C 1.958 177.496 175.510 0.046 0.000 1.018 56 N CA 1.335 54.404 53.050 0.031 0.000 0.876 56 N CB -0.279 38.210 38.487 0.004 0.000 0.972 56 N HN 0.326 nan 8.380 nan 0.000 0.434 57 G N -2.152 106.651 108.800 0.006 0.000 3.377 57 G HA2 -0.018 3.942 3.960 0.000 0.000 0.257 57 G HA3 -0.018 3.942 3.960 0.000 0.000 0.257 57 G C -0.045 174.811 174.900 -0.073 0.000 1.038 57 G CA -0.059 45.040 45.100 -0.002 0.000 0.809 57 G HN 0.270 nan 8.290 nan 0.000 0.526 58 H N -0.225 118.696 119.070 -0.248 0.000 2.490 58 H HA 0.430 4.986 4.556 0.000 0.000 0.230 58 H C -1.566 173.558 175.328 -0.341 0.000 1.417 58 H CA -0.539 55.095 56.048 -0.689 0.000 1.449 58 H CB -0.145 29.195 29.762 -0.704 0.000 1.649 58 H HN 0.038 nan 8.280 nan 0.000 0.519 59 F N 2.212 122.246 119.950 0.139 0.000 2.593 59 F HA 0.437 4.964 4.527 0.000 0.000 0.320 59 F C -1.942 173.914 175.800 0.094 0.000 1.060 59 F CA -2.301 55.711 58.000 0.020 0.000 0.940 59 F CB 1.513 40.461 39.000 -0.086 0.000 1.268 59 F HN 0.209 nan 8.300 nan 0.000 0.475 60 P HA -0.009 nan 4.420 nan 0.000 0.264 60 P C -0.353 177.058 177.300 0.186 0.000 1.183 60 P CA 0.565 63.782 63.100 0.195 0.000 0.763 60 P CB 0.546 32.331 31.700 0.141 0.000 0.807 61 N N -0.692 118.114 118.700 0.178 0.000 2.900 61 N HA -0.241 4.499 4.740 0.000 0.000 0.240 61 N C -0.074 175.513 175.510 0.129 0.000 0.953 61 N CA 2.109 55.236 53.050 0.128 0.000 0.950 61 N CB -1.133 37.403 38.487 0.082 0.000 1.102 61 N HN 0.511 nan 8.380 nan 0.000 0.593 62 K N -0.350 120.166 120.400 0.194 0.000 2.865 62 K HA 0.275 4.595 4.320 0.000 0.000 0.215 62 K C -3.004 173.771 176.600 0.291 0.000 1.120 62 K CA -1.549 54.858 56.287 0.199 0.000 1.037 62 K CB 1.153 33.753 32.500 0.167 0.000 1.233 62 K HN -0.107 nan 8.250 nan 0.000 0.577 63 P HA 0.146 nan 4.420 nan 0.000 0.270 63 P C -0.680 176.795 177.300 0.291 0.000 1.242 63 P CA 0.098 63.349 63.100 0.251 0.000 0.768 63 P CB 0.529 32.215 31.700 -0.025 0.000 0.820 64 I N 4.491 125.398 120.570 0.561 0.000 2.512 64 I HA 0.225 4.395 4.170 0.000 0.000 0.287 64 I C 0.060 176.550 176.117 0.622 0.000 1.069 64 I CA -1.124 60.502 61.300 0.543 0.000 1.056 64 I CB 1.712 39.987 38.000 0.458 0.000 1.229 64 I HN 0.157 nan 8.210 nan 0.000 0.429 65 F N 8.888 129.092 119.950 0.423 0.000 2.578 65 F HA 0.252 4.779 4.527 0.000 0.000 0.381 65 F C -1.888 173.797 175.800 -0.192 0.000 1.069 65 F CA -1.670 56.372 58.000 0.071 0.000 1.231 65 F CB 0.418 39.507 39.000 0.148 0.000 1.086 65 F HN 0.226 nan 8.300 nan 0.000 0.564 66 P HA 0.039 nan 4.420 nan 0.000 0.262 66 P C 0.621 177.589 177.300 -0.554 0.000 1.182 66 P CA 0.535 63.049 63.100 -0.976 0.000 0.761 66 P CB 0.716 31.753 31.700 -1.105 0.000 0.795 67 G N 2.764 111.275 108.800 -0.483 0.000 2.442 67 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 67 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 67 G C 1.336 176.157 174.900 -0.132 0.000 1.141 67 G CA 1.030 45.786 45.100 -0.574 0.000 0.763 67 G HN 0.495 nan 8.290 nan 0.000 0.554 68 V N -0.927 118.884 119.914 -0.173 0.000 2.594 68 V HA 0.015 4.135 4.120 0.000 0.000 0.253 68 V C 2.581 178.636 176.094 -0.065 0.000 1.069 68 V CA 1.339 63.606 62.300 -0.055 0.000 1.082 68 V CB -0.471 31.277 31.823 -0.124 0.000 0.680 68 V HN 0.329 nan 8.190 nan 0.000 0.469 69 L N -0.677 120.427 121.223 -0.199 0.000 2.240 69 L HA 0.058 4.398 4.340 0.000 0.000 0.211 69 L C 2.595 179.560 176.870 0.159 0.000 1.106 69 L CA 1.258 55.997 54.840 -0.169 0.000 0.793 69 L CB -0.339 41.342 42.059 -0.629 0.000 0.927 69 L HN 0.286 nan 8.230 nan 0.000 0.446 70 I N -0.726 120.000 120.570 0.259 0.000 2.202 70 I HA -0.243 3.927 4.170 0.000 0.000 0.242 70 I C 2.447 178.782 176.117 0.364 0.000 1.091 70 I CA 1.003 62.584 61.300 0.468 0.000 1.368 70 I CB -0.200 38.090 38.000 0.484 0.000 1.058 70 I HN 0.009 nan 8.210 nan 0.000 0.410 71 V N 0.746 120.836 119.914 0.292 0.000 2.343 71 V HA -0.275 3.845 4.120 0.000 0.000 0.247 71 V C 2.505 178.730 176.094 0.218 0.000 1.051 71 V CA 2.063 64.506 62.300 0.239 0.000 1.036 71 V CB -0.638 31.307 31.823 0.203 0.000 0.654 71 V HN 0.415 nan 8.190 nan 0.000 0.451 72 E N 1.135 121.442 120.200 0.178 0.000 2.085 72 E HA -0.152 4.198 4.350 0.000 0.000 0.194 72 E C 2.212 178.812 176.600 -0.000 0.000 0.994 72 E CA 1.689 58.197 56.400 0.179 0.000 0.801 72 E CB -0.845 28.916 29.700 0.101 0.000 0.743 72 E HN 0.477 nan 8.360 nan 0.000 0.453 73 G N 0.063 108.835 108.800 -0.047 0.000 2.422 73 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 73 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 73 G C 1.598 175.915 174.900 -0.971 0.000 1.146 73 G CA 1.070 45.916 45.100 -0.422 0.000 0.769 73 G HN 0.273 nan 8.290 nan 0.000 0.547 74 M N 0.665 119.923 119.600 -0.570 0.000 2.200 74 M HA 0.097 4.577 4.480 0.000 0.000 0.265 74 M C 3.019 179.178 176.300 -0.236 0.000 1.066 74 M CA 1.202 56.272 55.300 -0.383 0.000 1.127 74 M CB -0.116 32.475 32.600 -0.015 0.000 1.379 74 M HN 0.293 nan 8.290 nan 0.000 0.420 75 A N 0.089 122.821 122.820 -0.146 0.000 1.898 75 A HA -0.197 4.123 4.320 0.000 0.000 0.216 75 A C 2.006 179.443 177.584 -0.246 0.000 1.181 75 A CA 1.504 53.408 52.037 -0.221 0.000 0.620 75 A CB -0.654 18.131 19.000 -0.358 0.000 0.819 75 A HN 0.523 nan 8.150 nan 0.000 0.442 76 Q N -0.349 119.288 119.800 -0.272 0.000 2.084 76 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 76 Q C 2.442 178.326 176.000 -0.194 0.000 0.978 76 Q CA 1.710 57.340 55.803 -0.288 0.000 0.844 76 Q CB -0.172 28.315 28.738 -0.418 0.000 0.898 76 Q HN 0.646 nan 8.270 nan 0.000 0.426 77 S N 0.098 115.637 115.700 -0.268 0.000 2.382 77 S HA -0.122 4.348 4.470 0.000 0.000 0.228 77 S C 1.874 176.423 174.600 -0.085 0.000 1.027 77 S CA 1.120 59.211 58.200 -0.181 0.000 0.991 77 S CB -0.432 62.625 63.200 -0.238 0.000 0.823 77 S HN 0.631 nan 8.310 nan 0.000 0.469 78 G N 1.038 109.767 108.800 -0.118 0.000 2.403 78 G HA2 0.019 3.979 3.960 0.000 0.000 0.216 78 G HA3 0.019 3.979 3.960 0.000 0.000 0.216 78 G C 1.415 176.221 174.900 -0.157 0.000 1.154 78 G CA 0.778 45.818 45.100 -0.101 0.000 0.784 78 G HN 0.551 nan 8.290 nan 0.000 0.538 79 G N 0.402 109.127 108.800 -0.125 0.000 2.422 79 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 79 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 79 G C 1.585 176.490 174.900 0.009 0.000 1.146 79 G CA 0.776 45.821 45.100 -0.093 0.000 0.769 79 G HN 0.356 nan 8.290 nan 0.000 0.547 80 F N 0.575 120.469 119.950 -0.093 0.000 2.171 80 F HA 0.019 4.546 4.527 0.000 0.000 0.300 80 F C 2.288 177.966 175.800 -0.204 0.000 1.090 80 F CA 1.090 59.026 58.000 -0.106 0.000 1.293 80 F CB -0.061 38.832 39.000 -0.178 0.000 1.013 80 F HN 0.122 nan 8.300 nan 0.000 0.486 81 L N 0.592 121.764 121.223 -0.086 0.000 2.046 81 L HA -0.050 4.290 4.340 0.000 0.000 0.208 81 L C 2.404 178.896 176.870 -0.630 0.000 1.077 81 L CA 2.071 56.768 54.840 -0.240 0.000 0.747 81 L CB -1.407 40.556 42.059 -0.161 0.000 0.896 81 L HN 0.133 nan 8.230 nan 0.000 0.432 82 A N -0.963 121.300 122.820 -0.928 0.000 1.858 82 A HA -0.201 4.119 4.320 0.000 0.000 0.216 82 A C 2.156 179.063 177.584 -1.129 0.000 1.190 82 A CA 1.853 52.860 52.037 -1.716 0.000 0.617 82 A CB -1.145 16.799 19.000 -1.760 0.000 0.827 82 A HN 0.427 nan 8.150 nan 0.000 0.443 83 F N 1.142 120.632 119.950 -0.766 0.000 2.065 83 F HA -0.232 4.295 4.527 0.000 0.000 0.298 83 F C 3.075 178.560 175.800 -0.524 0.000 1.112 83 F CA 2.312 59.973 58.000 -0.564 0.000 1.212 83 F CB -0.806 37.934 39.000 -0.433 0.000 0.975 83 F HN 0.405 nan 8.300 nan 0.000 0.476 84 T N -3.826 110.500 114.554 -0.380 0.000 2.857 84 T HA -0.118 4.232 4.350 0.000 0.000 0.266 84 T C 2.105 176.674 174.700 -0.219 0.000 1.048 84 T CA 1.397 63.326 62.100 -0.286 0.000 1.139 84 T CB -0.761 67.897 68.868 -0.349 0.000 0.874 84 T HN 0.123 nan 8.240 nan 0.000 0.455 85 S N 1.354 116.865 115.700 -0.314 0.000 2.399 85 S HA 0.075 4.545 4.470 0.000 0.000 0.231 85 S C 1.783 176.269 174.600 -0.191 0.000 1.022 85 S CA 0.668 58.751 58.200 -0.194 0.000 0.983 85 S CB -0.430 62.668 63.200 -0.170 0.000 0.803 85 S HN 0.218 nan 8.310 nan 0.000 0.480 86 L N -0.236 120.733 121.223 -0.424 0.000 2.034 86 L HA 0.126 4.467 4.340 0.000 0.000 0.203 86 L C 1.326 177.870 176.870 -0.543 0.000 1.074 86 L CA 1.407 55.862 54.840 -0.643 0.000 0.748 86 L CB -0.476 40.759 42.059 -1.373 0.000 0.905 86 L HN 0.474 nan 8.230 nan 0.000 0.439 87 W N -0.613 120.671 121.300 -0.027 0.000 2.684 87 W HA 0.581 5.241 4.660 0.000 0.000 0.381 87 W C 0.977 177.490 176.519 -0.011 0.000 0.975 87 W CA 0.320 57.658 57.345 -0.011 0.000 1.789 87 W CB -1.186 28.266 29.460 -0.013 0.000 1.161 87 W HN 0.239 nan 8.180 nan 0.000 0.564 88 G N 2.016 110.887 108.800 0.119 0.000 2.645 88 G HA2 -0.337 3.623 3.960 0.000 0.000 0.246 88 G HA3 -0.337 3.623 3.960 0.000 0.000 0.246 88 G C -0.867 174.114 174.900 0.134 0.000 1.322 88 G CA -0.463 44.713 45.100 0.126 0.000 0.898 88 G HN 0.106 nan 8.290 nan 0.000 0.573 89 F N 2.528 122.515 119.950 0.063 0.000 2.462 89 F HA 0.503 5.030 4.527 0.000 0.000 0.354 89 F C 0.301 176.135 175.800 0.057 0.000 1.192 89 F CA -0.134 57.899 58.000 0.055 0.000 1.173 89 F CB 0.556 39.635 39.000 0.131 0.000 1.402 89 F HN 0.345 nan 8.300 nan 0.000 0.595 90 D N 7.803 128.081 120.400 -0.203 0.000 2.404 90 D HA 0.275 4.915 4.640 0.000 0.000 0.267 90 D C -2.029 174.118 176.300 -0.255 0.000 1.194 90 D CA -2.052 51.872 54.000 -0.126 0.000 0.910 90 D CB 1.584 42.374 40.800 -0.015 0.000 1.090 90 D HN 0.197 nan 8.370 nan 0.000 0.511 91 P HA -0.145 nan 4.420 nan 0.000 0.218 91 P C 1.095 178.291 177.300 -0.174 0.000 1.146 91 P CA 0.871 63.816 63.100 -0.260 0.000 0.813 91 P CB 0.662 32.284 31.700 -0.129 0.000 0.778 92 E N -0.490 119.629 120.200 -0.134 0.000 2.028 92 E HA -0.119 4.231 4.350 0.000 0.000 0.191 92 E C 1.894 178.391 176.600 -0.171 0.000 0.988 92 E CA 1.097 57.423 56.400 -0.123 0.000 0.799 92 E CB -0.924 28.721 29.700 -0.092 0.000 0.755 92 E HN 0.166 nan 8.360 nan 0.000 0.447 93 I N 0.184 120.613 120.570 -0.235 0.000 2.202 93 I HA -0.264 3.906 4.170 0.000 0.000 0.242 93 I C 2.343 178.288 176.117 -0.287 0.000 1.091 93 I CA 0.886 61.961 61.300 -0.376 0.000 1.368 93 I CB -0.517 37.067 38.000 -0.692 0.000 1.058 93 I HN 0.130 nan 8.210 nan 0.000 0.410 94 A N 2.263 124.968 122.820 -0.192 0.000 1.870 94 A HA -0.341 3.979 4.320 0.000 0.000 0.219 94 A C 2.265 179.778 177.584 -0.118 0.000 1.224 94 A CA 2.842 54.799 52.037 -0.133 0.000 0.650 94 A CB -1.042 17.726 19.000 -0.387 0.000 0.836 94 A HN 0.591 nan 8.150 nan 0.000 0.454 95 K N -0.204 120.107 120.400 -0.149 0.000 2.520 95 K HA -0.178 4.142 4.320 0.000 0.000 0.198 95 K C 1.210 177.765 176.600 -0.075 0.000 1.045 95 K CA 1.980 58.202 56.287 -0.108 0.000 0.934 95 K CB -0.763 31.680 32.500 -0.096 0.000 0.766 95 K HN 0.610 nan 8.250 nan 0.000 0.483 96 T N -2.447 112.064 114.554 -0.072 0.000 3.040 96 T HA 0.183 4.533 4.350 0.000 0.000 0.250 96 T C 0.306 174.999 174.700 -0.013 0.000 1.058 96 T CA -0.631 61.437 62.100 -0.054 0.000 0.988 96 T CB 0.241 69.059 68.868 -0.082 0.000 0.993 96 T HN -0.011 nan 8.240 nan 0.000 0.519 97 K N 1.864 122.289 120.400 0.041 0.000 2.168 97 K HA 0.756 5.076 4.320 0.000 0.000 0.239 97 K C 0.058 176.719 176.600 0.102 0.000 0.999 97 K CA -0.982 55.378 56.287 0.122 0.000 0.900 97 K CB 1.924 34.606 32.500 0.303 0.000 1.111 97 K HN 0.532 nan 8.250 nan 0.000 0.452 98 I N -3.269 117.336 120.570 0.060 0.000 3.095 98 I HA 0.557 4.727 4.170 0.000 0.000 0.310 98 I C -0.941 175.125 176.117 -0.085 0.000 1.196 98 I CA -1.351 59.901 61.300 -0.081 0.000 0.985 98 I CB 2.192 40.041 38.000 -0.250 0.000 1.250 98 I HN 0.072 nan 8.210 nan 0.000 0.446 99 V N 2.581 122.389 119.914 -0.175 0.000 2.555 99 V HA 0.491 4.611 4.120 0.000 0.000 0.302 99 V C -1.253 174.726 176.094 -0.191 0.000 1.038 99 V CA -0.431 61.811 62.300 -0.097 0.000 0.887 99 V CB 1.720 33.568 31.823 0.043 0.000 0.991 99 V HN 0.597 nan 8.190 nan 0.000 0.434 100 Y N 2.524 122.833 120.300 0.015 0.000 2.364 100 Y HA 0.530 5.080 4.550 0.000 0.000 0.340 100 Y C -0.165 175.771 175.900 0.060 0.000 0.975 100 Y CA -0.562 57.574 58.100 0.059 0.000 1.089 100 Y CB 1.881 40.374 38.460 0.055 0.000 1.192 100 Y HN 0.549 nan 8.280 nan 0.000 0.454 101 F N 3.778 123.854 119.950 0.210 0.000 2.456 101 F HA 0.123 4.650 4.527 0.000 0.000 0.358 101 F C 0.993 176.863 175.800 0.116 0.000 1.095 101 F CA 0.449 58.529 58.000 0.132 0.000 1.216 101 F CB 0.767 39.827 39.000 0.100 0.000 1.125 101 F HN 0.618 nan 8.300 nan 0.000 0.549 102 M N 1.356 121.141 119.600 0.308 0.000 2.906 102 M HA 0.116 4.596 4.480 0.000 0.000 0.252 102 M C 0.158 176.571 176.300 0.188 0.000 1.359 102 M CA 0.523 55.938 55.300 0.192 0.000 1.239 102 M CB 0.501 33.169 32.600 0.114 0.000 1.229 102 M HN 0.617 nan 8.290 nan 0.000 0.547 103 T N -0.906 113.784 114.554 0.226 0.000 2.868 103 T HA 0.738 5.088 4.350 0.000 0.000 0.306 103 T C -0.890 173.947 174.700 0.229 0.000 1.224 103 T CA -0.797 61.405 62.100 0.171 0.000 1.012 103 T CB 2.328 71.257 68.868 0.101 0.000 1.221 103 T HN 0.098 nan 8.240 nan 0.000 0.499 104 I N 1.221 121.875 120.570 0.140 0.000 2.569 104 I HA 0.675 4.845 4.170 0.000 0.000 0.290 104 I C -1.380 174.776 176.117 0.065 0.000 1.088 104 I CA -0.532 60.845 61.300 0.129 0.000 1.047 104 I CB 2.309 40.336 38.000 0.044 0.000 1.237 104 I HN 0.790 nan 8.210 nan 0.000 0.421 105 D N 4.012 124.445 120.400 0.055 0.000 2.609 105 D HA 0.365 5.005 4.640 0.000 0.000 0.239 105 D C -1.110 175.194 176.300 0.006 0.000 1.229 105 D CA -0.520 53.495 54.000 0.026 0.000 0.808 105 D CB 1.632 42.449 40.800 0.028 0.000 1.448 105 D HN 0.446 nan 8.370 nan 0.000 0.433 106 K N -0.103 120.292 120.400 -0.009 0.000 3.077 106 K HA -0.132 4.188 4.320 0.000 0.000 0.264 106 K C -0.115 176.446 176.600 -0.065 0.000 1.008 106 K CA 0.770 57.041 56.287 -0.027 0.000 0.740 106 K CB -1.896 30.597 32.500 -0.012 0.000 1.273 106 K HN 0.325 nan 8.250 nan 0.000 0.477 107 V N -1.623 118.226 119.914 -0.109 0.000 2.481 107 V HA 0.572 4.692 4.120 0.000 0.000 0.286 107 V C -0.044 175.841 176.094 -0.348 0.000 1.042 107 V CA -0.492 61.662 62.300 -0.242 0.000 0.928 107 V CB 1.538 33.183 31.823 -0.297 0.000 0.986 107 V HN 0.262 nan 8.190 nan 0.000 0.462 108 K N 4.945 125.090 120.400 -0.425 0.000 2.468 108 K HA 0.603 4.923 4.320 0.000 0.000 0.252 108 K C -1.709 174.643 176.600 -0.413 0.000 0.932 108 K CA -0.279 55.810 56.287 -0.331 0.000 0.794 108 K CB 2.481 34.911 32.500 -0.117 0.000 1.241 108 K HN 0.678 nan 8.250 nan 0.000 0.428 109 F N 1.958 121.946 119.950 0.064 0.000 2.411 109 F HA 0.428 4.955 4.527 0.000 0.000 0.352 109 F C 1.370 177.210 175.800 0.067 0.000 1.123 109 F CA -0.662 57.383 58.000 0.075 0.000 1.044 109 F CB 1.529 40.580 39.000 0.085 0.000 1.135 109 F HN 0.394 nan 8.300 nan 0.000 0.461 110 R N 2.204 122.835 120.500 0.218 0.000 2.164 110 R HA 0.414 4.754 4.340 0.000 0.000 0.198 110 R C -0.261 176.121 176.300 0.137 0.000 1.028 110 R CA 0.422 56.607 56.100 0.142 0.000 1.083 110 R CB 0.605 30.960 30.300 0.091 0.000 1.026 110 R HN 0.471 nan 8.270 nan 0.000 0.514 111 I N 2.679 123.340 120.570 0.151 0.000 2.533 111 I HA 0.302 4.472 4.170 0.000 0.000 0.290 111 I C -2.409 173.796 176.117 0.145 0.000 1.056 111 I CA -2.685 58.690 61.300 0.125 0.000 1.057 111 I CB 2.450 40.506 38.000 0.093 0.000 1.240 111 I HN -0.136 nan 8.210 nan 0.000 0.423 112 P HA 0.114 nan 4.420 nan 0.000 0.271 112 P C -0.668 176.722 177.300 0.151 0.000 1.216 112 P CA -0.102 63.087 63.100 0.148 0.000 0.771 112 P CB 1.204 32.989 31.700 0.140 0.000 0.864 113 V N 3.814 123.844 119.914 0.193 0.000 2.394 113 V HA 0.434 4.554 4.120 0.000 0.000 0.282 113 V C 0.975 177.209 176.094 0.234 0.000 1.031 113 V CA 0.025 62.434 62.300 0.182 0.000 0.881 113 V CB 1.209 33.150 31.823 0.198 0.000 0.982 113 V HN 0.866 nan 8.190 nan 0.000 0.451 114 T N 3.405 118.045 114.554 0.144 0.000 2.864 114 T HA 0.650 5.000 4.350 0.000 0.000 0.289 114 T C -3.113 171.596 174.700 0.015 0.000 1.082 114 T CA -2.608 59.554 62.100 0.104 0.000 1.009 114 T CB 2.142 71.043 68.868 0.054 0.000 1.234 114 T HN 0.330 nan 8.240 nan 0.000 0.526 115 P HA 0.355 nan 4.420 nan 0.000 0.264 115 P C 1.003 178.284 177.300 -0.032 0.000 1.193 115 P CA 1.376 64.421 63.100 -0.091 0.000 0.763 115 P CB 0.281 31.897 31.700 -0.140 0.000 0.810 116 G N 1.749 110.542 108.800 -0.011 0.000 2.218 116 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 116 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 116 G C -0.131 174.755 174.900 -0.023 0.000 0.994 116 G CA -0.426 44.666 45.100 -0.014 0.000 0.637 116 G HN 0.488 nan 8.290 nan 0.000 0.505 117 D N 0.221 120.604 120.400 -0.028 0.000 2.264 117 D HA 0.517 5.157 4.640 0.000 0.000 0.249 117 D C 0.535 176.793 176.300 -0.070 0.000 1.070 117 D CA -0.232 53.741 54.000 -0.045 0.000 0.912 117 D CB 1.093 41.872 40.800 -0.035 0.000 1.193 117 D HN 0.351 nan 8.370 nan 0.000 0.427 118 R N 2.376 122.821 120.500 -0.093 0.000 2.239 118 R HA 0.274 4.614 4.340 0.000 0.000 0.332 118 R C -1.013 175.203 176.300 -0.140 0.000 0.988 118 R CA -0.782 55.244 56.100 -0.124 0.000 0.859 118 R CB 0.174 30.339 30.300 -0.224 0.000 1.148 118 R HN 0.184 nan 8.270 nan 0.000 0.482 119 L N 4.315 125.440 121.223 -0.164 0.000 2.312 119 L HA 0.237 4.577 4.340 0.000 0.000 0.287 119 L C -0.278 176.335 176.870 -0.428 0.000 1.091 119 L CA 0.388 55.062 54.840 -0.276 0.000 0.846 119 L CB 0.838 42.684 42.059 -0.354 0.000 1.219 119 L HN 0.610 nan 8.230 nan 0.000 0.439 120 E N 4.087 124.114 120.200 -0.288 0.000 2.227 120 E HA 0.226 4.576 4.350 0.000 0.000 0.282 120 E C -1.438 175.019 176.600 -0.239 0.000 1.015 120 E CA -0.543 55.713 56.400 -0.239 0.000 0.823 120 E CB 0.627 30.285 29.700 -0.071 0.000 1.081 120 E HN 0.555 nan 8.360 nan 0.000 0.396 121 Y N 2.840 123.127 120.300 -0.021 0.000 2.330 121 Y HA 0.291 4.841 4.550 0.000 0.000 0.336 121 Y C 0.057 175.862 175.900 -0.158 0.000 1.036 121 Y CA -0.846 57.247 58.100 -0.011 0.000 1.125 121 Y CB 1.236 39.688 38.460 -0.013 0.000 1.194 121 Y HN 0.427 nan 8.280 nan 0.000 0.469 122 H N 5.018 124.201 119.070 0.188 0.000 2.708 122 H HA 0.380 4.936 4.556 0.000 0.000 0.320 122 H C -1.204 174.184 175.328 0.101 0.000 0.991 122 H CA -0.568 55.549 56.048 0.114 0.000 1.243 122 H CB 1.452 31.261 29.762 0.079 0.000 1.446 122 H HN 0.398 nan 8.280 nan 0.000 0.502 123 L N 3.391 124.706 121.223 0.154 0.000 2.386 123 L HA 0.316 4.656 4.340 0.000 0.000 0.271 123 L C 0.327 177.254 176.870 0.095 0.000 0.993 123 L CA -0.622 54.285 54.840 0.110 0.000 0.819 123 L CB 2.326 44.424 42.059 0.065 0.000 1.294 123 L HN 0.727 nan 8.230 nan 0.000 0.414 124 E N 1.685 121.939 120.200 0.091 0.000 2.256 124 E HA 0.591 4.941 4.350 0.000 0.000 0.267 124 E C -0.550 176.104 176.600 0.089 0.000 0.892 124 E CA -0.924 55.526 56.400 0.084 0.000 0.775 124 E CB 2.658 32.402 29.700 0.074 0.000 1.207 124 E HN 0.283 nan 8.360 nan 0.000 0.420 125 V N 1.683 121.657 119.914 0.100 0.000 2.555 125 V HA 0.136 4.256 4.120 0.000 0.000 0.286 125 V C 0.635 176.767 176.094 0.065 0.000 1.044 125 V CA -0.229 62.141 62.300 0.117 0.000 1.026 125 V CB 0.348 32.248 31.823 0.127 0.000 0.981 125 V HN 0.863 nan 8.190 nan 0.000 0.480 126 L N 2.543 123.797 121.223 0.052 0.000 2.316 126 L HA 0.437 4.777 4.340 0.000 0.000 0.207 126 L C 1.075 177.943 176.870 -0.002 0.000 1.070 126 L CA 0.617 55.472 54.840 0.025 0.000 0.820 126 L CB 0.052 42.127 42.059 0.026 0.000 0.992 126 L HN 0.905 nan 8.230 nan 0.000 0.466 127 K N 0.046 120.432 120.400 -0.023 0.000 2.622 127 K HA 0.248 4.568 4.320 0.000 0.000 0.273 127 K C -1.920 174.573 176.600 -0.178 0.000 0.957 127 K CA -0.558 55.678 56.287 -0.084 0.000 0.861 127 K CB 1.817 34.264 32.500 -0.088 0.000 1.405 127 K HN 0.119 nan 8.250 nan 0.000 0.406 128 H N 1.234 119.997 119.070 -0.512 0.000 3.017 128 H HA 0.628 5.184 4.556 0.000 0.000 0.346 128 H C -1.832 173.133 175.328 -0.606 0.000 1.286 128 H CA -0.780 54.757 56.048 -0.852 0.000 1.120 128 H CB 2.236 30.814 29.762 -1.973 0.000 1.860 128 H HN 0.652 nan 8.280 nan 0.000 0.542 129 K N 1.194 121.233 120.400 -0.601 0.000 2.582 129 K HA 0.381 4.701 4.320 0.000 0.000 0.259 129 K C 0.327 176.804 176.600 -0.204 0.000 0.973 129 K CA 0.393 56.436 56.287 -0.407 0.000 0.880 129 K CB 1.324 33.650 32.500 -0.289 0.000 1.310 129 K HN 1.140 nan 8.250 nan 0.000 0.443 130 G N 3.482 112.216 108.800 -0.111 0.000 2.622 130 G HA2 -0.343 3.617 3.960 0.000 0.000 0.307 130 G HA3 -0.343 3.617 3.960 0.000 0.000 0.307 130 G C 0.598 175.553 174.900 0.091 0.000 1.226 130 G CA 0.553 45.653 45.100 -0.000 0.000 0.997 130 G HN 0.513 nan 8.290 nan 0.000 0.551 131 M N 0.466 120.122 119.600 0.094 0.000 2.541 131 M HA 0.319 4.799 4.480 0.000 0.000 0.252 131 M C 1.418 177.846 176.300 0.214 0.000 1.125 131 M CA 0.597 55.976 55.300 0.132 0.000 1.091 131 M CB -0.514 32.140 32.600 0.091 0.000 1.420 131 M HN 0.347 nan 8.290 nan 0.000 0.486 132 I N 0.193 120.841 120.570 0.131 0.000 2.322 132 I HA 0.055 4.225 4.170 0.000 0.000 0.292 132 I C -1.022 175.124 176.117 0.049 0.000 1.060 132 I CA -0.223 61.136 61.300 0.099 0.000 1.309 132 I CB 0.294 38.298 38.000 0.007 0.000 1.415 132 I HN 0.096 nan 8.210 nan 0.000 0.492 133 W N 5.364 126.632 121.300 -0.053 0.000 2.656 133 W HA 0.472 5.132 4.660 0.000 0.000 0.327 133 W C -0.187 176.309 176.519 -0.039 0.000 1.041 133 W CA -0.551 56.770 57.345 -0.040 0.000 1.229 133 W CB 1.361 30.759 29.460 -0.103 0.000 1.397 133 W HN 0.346 nan 8.180 nan 0.000 0.479 134 Q N 3.490 123.360 119.800 0.118 0.000 2.341 134 Q HA 0.608 4.948 4.340 0.000 0.000 0.268 134 Q C -0.990 175.070 176.000 0.099 0.000 1.013 134 Q CA -0.541 55.311 55.803 0.081 0.000 0.798 134 Q CB 1.504 30.257 28.738 0.026 0.000 1.253 134 Q HN 0.505 nan 8.270 nan 0.000 0.457 135 V N 0.274 120.246 119.914 0.096 0.000 3.158 135 V HA 1.070 5.190 4.120 0.000 0.000 0.315 135 V C -0.239 175.896 176.094 0.069 0.000 1.148 135 V CA -0.295 62.059 62.300 0.090 0.000 1.042 135 V CB 1.826 33.701 31.823 0.088 0.000 1.101 135 V HN 0.790 nan 8.190 nan 0.000 0.448 136 G N -1.462 107.379 108.800 0.068 0.000 2.732 136 G HA2 0.849 4.809 3.960 0.000 0.000 0.296 136 G HA3 0.849 4.809 3.960 0.000 0.000 0.296 136 G C -0.507 174.436 174.900 0.073 0.000 1.448 136 G CA 0.224 45.361 45.100 0.063 0.000 0.911 136 G HN 1.776 nan 8.290 nan 0.000 0.528 137 G N -0.827 108.020 108.800 0.077 0.000 2.498 137 G HA2 0.859 4.819 3.960 0.000 0.000 0.181 137 G HA3 0.859 4.819 3.960 0.000 0.000 0.181 137 G C -0.392 174.568 174.900 0.100 0.000 1.169 137 G CA 1.205 46.364 45.100 0.098 0.000 0.992 137 G HN 1.951 nan 8.290 nan 0.000 0.490 138 T N -2.553 112.091 114.554 0.150 0.000 2.816 138 T HA 0.838 5.188 4.350 0.000 0.000 0.299 138 T C -0.731 174.110 174.700 0.234 0.000 1.230 138 T CA 0.218 62.404 62.100 0.144 0.000 1.007 138 T CB 1.624 70.536 68.868 0.073 0.000 1.289 138 T HN 2.109 nan 8.240 nan 0.000 0.508 139 A N 1.076 124.017 122.820 0.202 0.000 2.331 139 A HA 0.769 5.089 4.320 0.000 0.000 0.320 139 A C -0.497 177.166 177.584 0.132 0.000 1.138 139 A CA -0.742 51.417 52.037 0.203 0.000 0.790 139 A CB 1.078 20.220 19.000 0.237 0.000 1.206 139 A HN 0.797 nan 8.150 nan 0.000 0.470 140 Q N 0.601 120.464 119.800 0.104 0.000 2.397 140 Q HA 0.657 4.997 4.340 0.000 0.000 0.275 140 Q C -1.465 174.544 176.000 0.016 0.000 1.090 140 Q CA -0.910 54.934 55.803 0.068 0.000 0.809 140 Q CB 2.970 31.761 28.738 0.087 0.000 1.362 140 Q HN 0.487 nan 8.270 nan 0.000 0.431 141 V N 1.729 121.648 119.914 0.009 0.000 2.483 141 V HA 0.157 4.277 4.120 0.000 0.000 0.297 141 V C -0.407 175.679 176.094 -0.014 0.000 1.027 141 V CA -0.521 61.769 62.300 -0.016 0.000 0.855 141 V CB 1.490 33.311 31.823 -0.003 0.000 0.995 141 V HN 0.970 nan 8.190 nan 0.000 0.424 142 D N 4.263 124.644 120.400 -0.032 0.000 2.689 142 D HA -0.163 4.477 4.640 0.000 0.000 0.237 142 D C 1.296 177.586 176.300 -0.016 0.000 1.148 142 D CA 2.082 56.064 54.000 -0.029 0.000 0.656 142 D CB -1.019 39.766 40.800 -0.025 0.000 1.050 142 D HN 1.568 nan 8.370 nan 0.000 0.426 143 G N -0.579 108.216 108.800 -0.009 0.000 2.234 143 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 143 G HA3 -0.370 3.590 3.960 0.000 0.000 0.260 143 G C 0.431 175.322 174.900 -0.015 0.000 0.987 143 G CA 0.687 45.781 45.100 -0.010 0.000 0.625 143 G HN 0.614 nan 8.290 nan 0.000 0.532 144 K N 0.407 120.804 120.400 -0.004 0.000 2.138 144 K HA 0.565 4.885 4.320 0.000 0.000 0.263 144 K C 0.293 176.901 176.600 0.012 0.000 0.965 144 K CA -0.800 55.488 56.287 0.001 0.000 0.868 144 K CB 2.490 34.996 32.500 0.010 0.000 1.083 144 K HN 0.008 nan 8.250 nan 0.000 0.443 145 V N 4.084 124.003 119.914 0.010 0.000 2.446 145 V HA -0.048 4.072 4.120 0.000 0.000 0.276 145 V C 1.189 177.316 176.094 0.054 0.000 1.030 145 V CA 0.144 62.459 62.300 0.025 0.000 1.033 145 V CB 0.600 32.430 31.823 0.011 0.000 0.993 145 V HN 0.729 nan 8.190 nan 0.000 0.477 146 V N 2.179 122.143 119.914 0.082 0.000 3.660 146 V HA 0.786 4.906 4.120 0.000 0.000 0.276 146 V C 0.570 176.765 176.094 0.167 0.000 1.317 146 V CA 0.697 63.069 62.300 0.121 0.000 1.097 146 V CB 0.054 31.954 31.823 0.129 0.000 0.863 146 V HN 1.001 nan 8.190 nan 0.000 0.438 147 A N 0.679 123.577 122.820 0.129 0.000 2.590 147 A HA 0.699 5.019 4.320 0.000 0.000 0.296 147 A C -1.046 176.558 177.584 0.034 0.000 1.050 147 A CA -0.521 51.570 52.037 0.090 0.000 0.697 147 A CB 1.095 20.219 19.000 0.207 0.000 1.277 147 A HN 0.566 nan 8.150 nan 0.000 0.411 148 E N 0.671 120.836 120.200 -0.057 0.000 2.288 148 E HA 0.847 5.197 4.350 0.000 0.000 0.268 148 E C -0.462 176.093 176.600 -0.075 0.000 0.885 148 E CA -0.885 55.496 56.400 -0.032 0.000 0.767 148 E CB 2.408 32.090 29.700 -0.029 0.000 1.220 148 E HN 1.819 nan 8.360 nan 0.000 0.427 149 A N 1.839 124.651 122.820 -0.014 0.000 2.597 149 A HA 0.493 4.813 4.320 0.000 0.000 0.292 149 A C -1.611 175.995 177.584 0.036 0.000 1.057 149 A CA -0.900 51.132 52.037 -0.008 0.000 0.674 149 A CB 1.655 20.660 19.000 0.008 0.000 1.278 149 A HN 0.634 nan 8.150 nan 0.000 0.416 150 E N 0.081 120.308 120.200 0.044 0.000 2.272 150 E HA 0.653 5.003 4.350 0.000 0.000 0.269 150 E C -1.410 175.248 176.600 0.096 0.000 0.877 150 E CA -0.731 55.705 56.400 0.060 0.000 0.755 150 E CB 2.565 32.291 29.700 0.042 0.000 1.192 150 E HN 0.833 nan 8.360 nan 0.000 0.422 151 L N -0.956 120.331 121.223 0.105 0.000 2.540 151 L HA 0.665 5.005 4.340 0.000 0.000 0.256 151 L C -1.223 175.701 176.870 0.091 0.000 1.001 151 L CA -0.960 53.971 54.840 0.152 0.000 0.843 151 L CB 1.941 44.149 42.059 0.249 0.000 1.436 151 L HN 0.335 nan 8.230 nan 0.000 0.410 152 K N 1.334 121.795 120.400 0.101 0.000 2.426 152 K HA 0.917 5.237 4.320 0.000 0.000 0.254 152 K C -1.371 175.247 176.600 0.030 0.000 0.936 152 K CA -0.373 55.954 56.287 0.066 0.000 0.801 152 K CB 1.955 34.498 32.500 0.071 0.000 1.139 152 K HN 1.044 nan 8.250 nan 0.000 0.424 153 A N 4.108 126.926 122.820 -0.003 0.000 2.384 153 A HA 0.734 5.054 4.320 0.000 0.000 0.312 153 A C -1.319 176.292 177.584 0.045 0.000 1.113 153 A CA -0.931 51.076 52.037 -0.050 0.000 0.779 153 A CB 1.535 20.410 19.000 -0.207 0.000 1.307 153 A HN 0.816 nan 8.150 nan 0.000 0.436 154 M N 1.864 121.505 119.600 0.069 0.000 2.393 154 M HA 0.656 5.136 4.480 0.000 0.000 0.316 154 M C -1.831 174.521 176.300 0.087 0.000 1.087 154 M CA -0.496 54.863 55.300 0.099 0.000 0.937 154 M CB 1.100 33.771 32.600 0.119 0.000 1.668 154 M HN 0.620 nan 8.290 nan 0.000 0.438 155 I N 3.806 124.390 120.570 0.024 0.000 2.437 155 I HA 0.831 5.001 4.170 0.000 0.000 0.298 155 I C -0.212 175.956 176.117 0.085 0.000 0.984 155 I CA -0.450 60.828 61.300 -0.037 0.000 1.214 155 I CB 1.817 39.665 38.000 -0.254 0.000 1.365 155 I HN 0.882 nan 8.210 nan 0.000 0.469 156 A N 4.739 127.629 122.820 0.116 0.000 2.599 156 A HA 0.558 4.878 4.320 0.000 0.000 0.290 156 A C -0.848 176.803 177.584 0.113 0.000 1.101 156 A CA -0.716 51.407 52.037 0.144 0.000 0.674 156 A CB 1.332 20.464 19.000 0.220 0.000 1.277 156 A HN 0.539 nan 8.150 nan 0.000 0.419 157 E N 0.000 120.254 120.200 0.090 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.431 56.400 0.052 0.000 0.976 157 E CB 0.000 29.719 29.700 0.032 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440