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 2gm3_1_C DATA FIRST_RESID 5 DATA SEQUENCE PTKVXVAVNA STIKDYPNPS ISCKRAFEWT LEKIVRSNTS DFKILLLHVQ DATA SEQUENCE VXXXXXXXXX XSIYASPEDF RDXRQSNKAK GLHLLEFFVN KCHEIGVGCE DATA SEQUENCE AWIKTGDPKD VICQEVKRVR PDFLVVGSRG LGXXXXXXXX TVSAFCVKHA DATA SEQUENCE ECPVXTIKRN ADETPSDPAD D 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.240 177.300 -0.101 0.000 1.155 5 P CA 0.000 63.032 63.100 -0.113 0.000 0.800 5 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 6 T N 2.732 117.162 114.554 -0.207 0.000 2.799 6 T HA 0.224 4.575 4.350 0.002 0.000 0.296 6 T C 0.094 174.840 174.700 0.077 0.000 0.947 6 T CA -0.251 61.815 62.100 -0.058 0.000 1.141 6 T CB 0.279 69.084 68.868 -0.104 0.000 0.891 6 T HN 0.193 nan 8.240 nan 0.000 0.533 7 K N 3.254 123.706 120.400 0.086 0.000 2.285 7 K HA 0.481 4.802 4.320 0.002 0.000 0.286 7 K C -0.267 176.331 176.600 -0.003 0.000 1.072 7 K CA -0.530 55.799 56.287 0.070 0.000 0.913 7 K CB 0.884 33.424 32.500 0.068 0.000 1.067 7 K HN 0.290 nan 8.250 nan 0.000 0.479 11 A N 4.323 127.065 122.820 -0.130 0.000 2.309 11 A HA 0.847 5.168 4.320 0.002 0.000 0.290 11 A C -0.115 177.384 177.584 -0.142 0.000 1.206 11 A CA -0.201 51.754 52.037 -0.137 0.000 0.850 11 A CB 0.877 19.833 19.000 -0.074 0.000 1.118 11 A HN 1.852 nan 8.150 nan 0.000 0.523 12 V N 1.890 121.708 119.914 -0.160 0.000 2.769 12 V HA 0.878 4.999 4.120 0.002 0.000 0.312 12 V C -0.720 175.421 176.094 0.078 0.000 1.061 12 V CA -0.932 61.282 62.300 -0.144 0.000 0.931 12 V CB 1.844 33.412 31.823 -0.426 0.000 1.010 12 V HN 1.031 nan 8.190 nan 0.000 0.433 13 N N 2.474 121.226 118.700 0.086 0.000 2.647 13 N HA 0.746 5.487 4.740 0.002 0.000 0.266 13 N C -0.575 174.963 175.510 0.046 0.000 1.373 13 N CA -0.217 52.922 53.050 0.148 0.000 0.807 13 N CB 1.976 40.551 38.487 0.146 0.000 1.513 13 N HN 1.152 nan 8.380 nan 0.000 0.505 14 A N -0.078 122.760 122.820 0.029 0.000 2.286 14 A HA 0.517 4.838 4.320 0.002 0.000 0.286 14 A C 0.291 177.881 177.584 0.010 0.000 1.097 14 A CA -0.467 51.568 52.037 -0.004 0.000 0.821 14 A CB 0.177 19.179 19.000 0.003 0.000 1.076 14 A HN 0.698 nan 8.150 nan 0.000 0.490 15 S N -0.706 114.989 115.700 -0.008 0.000 2.565 15 S HA 0.339 4.810 4.470 0.002 0.000 0.274 15 S C 1.312 175.917 174.600 0.007 0.000 1.309 15 S CA 0.154 58.350 58.200 -0.005 0.000 1.043 15 S CB 0.459 63.642 63.200 -0.027 0.000 0.939 15 S HN 1.044 nan 8.310 nan 0.000 0.504 16 T N 2.157 116.714 114.554 0.006 0.000 3.044 16 T HA 0.158 4.509 4.350 0.002 0.000 0.250 16 T C 1.444 176.147 174.700 0.005 0.000 1.081 16 T CA 0.518 62.622 62.100 0.006 0.000 1.040 16 T CB -0.456 68.414 68.868 0.004 0.000 0.962 16 T HN 0.673 nan 8.240 nan 0.000 0.506 17 I N -1.472 119.099 120.570 0.002 0.000 3.300 17 I HA 0.403 4.574 4.170 0.002 0.000 0.279 17 I C 0.651 176.767 176.117 -0.001 0.000 1.172 17 I CA -0.461 60.840 61.300 0.001 0.000 1.431 17 I CB -0.132 37.868 38.000 -0.001 0.000 1.240 17 I HN -0.146 nan 8.210 nan 0.000 0.453 18 K N 2.705 123.100 120.400 -0.008 0.000 2.270 18 K HA 0.090 4.411 4.320 0.002 0.000 0.276 18 K C -0.343 176.253 176.600 -0.007 0.000 1.023 18 K CA -0.400 55.877 56.287 -0.018 0.000 0.955 18 K CB 0.527 33.003 32.500 -0.040 0.000 0.975 18 K HN 0.045 nan 8.250 nan 0.000 0.471 19 D N 1.880 122.275 120.400 -0.008 0.000 2.478 19 D HA -0.118 4.523 4.640 0.002 0.000 0.234 19 D C -0.563 175.747 176.300 0.016 0.000 1.154 19 D CA 0.301 54.309 54.000 0.014 0.000 0.874 19 D CB 0.367 41.160 40.800 -0.012 0.000 1.198 19 D HN 0.294 nan 8.370 nan 0.000 0.455 20 Y N 2.504 122.764 120.300 -0.067 0.000 2.326 20 Y HA 0.395 4.946 4.550 0.001 0.000 0.333 20 Y C -1.719 174.116 175.900 -0.108 0.000 1.240 20 Y CA -1.453 56.597 58.100 -0.083 0.000 1.365 20 Y CB 0.669 39.093 38.460 -0.059 0.000 1.289 20 Y HN 0.222 nan 8.280 nan 0.000 0.548 21 P HA 0.093 nan 4.420 nan 0.000 0.249 21 P C -0.929 176.268 177.300 -0.172 0.000 1.544 21 P CA -0.054 62.893 63.100 -0.255 0.000 0.932 21 P CB -0.135 31.361 31.700 -0.340 0.000 1.524 22 N N 2.938 121.524 118.700 -0.189 0.000 2.412 22 N HA 0.048 4.789 4.740 0.002 0.000 0.254 22 N C -2.092 173.266 175.510 -0.254 0.000 1.232 22 N CA -0.612 52.269 53.050 -0.282 0.000 0.880 22 N CB 0.487 38.848 38.487 -0.210 0.000 1.076 22 N HN 0.214 nan 8.380 nan 0.000 0.458 23 P HA -0.013 nan 4.420 nan 0.000 0.272 23 P C -0.145 177.098 177.300 -0.094 0.000 1.230 23 P CA -0.289 62.693 63.100 -0.197 0.000 0.788 23 P CB 0.384 31.957 31.700 -0.212 0.000 0.949 24 S N 1.214 116.910 115.700 -0.006 0.000 2.558 24 S HA 0.012 4.483 4.470 0.002 0.000 0.287 24 S C 1.547 176.162 174.600 0.025 0.000 1.321 24 S CA -0.274 57.932 58.200 0.010 0.000 1.048 24 S CB -0.460 62.758 63.200 0.030 0.000 0.844 24 S HN 0.343 nan 8.310 nan 0.000 0.512 25 I N 2.336 122.917 120.570 0.019 0.000 2.208 25 I HA -0.224 3.947 4.170 0.002 0.000 0.245 25 I C 2.876 179.030 176.117 0.062 0.000 1.097 25 I CA 1.681 63.001 61.300 0.034 0.000 1.363 25 I CB -0.723 37.291 38.000 0.024 0.000 1.051 25 I HN 0.939 nan 8.210 nan 0.000 0.413 26 S N 0.697 116.427 115.700 0.050 0.000 2.368 26 S HA -0.221 4.250 4.470 0.002 0.000 0.224 26 S C 2.267 176.912 174.600 0.075 0.000 1.029 26 S CA 1.003 59.233 58.200 0.050 0.000 0.988 26 S CB -1.171 62.045 63.200 0.028 0.000 0.838 26 S HN 0.677 nan 8.310 nan 0.000 0.462 27 C N 1.027 120.377 119.300 0.083 0.000 2.464 27 C HA 0.329 4.790 4.460 0.002 0.000 0.278 27 C C 2.558 177.672 174.990 0.206 0.000 1.375 27 C CA 0.551 59.623 59.018 0.089 0.000 1.761 27 C CB -1.235 26.521 27.740 0.026 0.000 1.944 27 C HN 0.643 nan 8.230 nan 0.000 0.509 28 K N 1.052 121.615 120.400 0.271 0.000 2.025 28 K HA -0.163 4.158 4.320 0.002 0.000 0.207 28 K C 2.554 179.383 176.600 0.382 0.000 1.049 28 K CA 1.585 58.118 56.287 0.410 0.000 0.933 28 K CB -0.318 32.321 32.500 0.230 0.000 0.714 28 K HN 0.395 nan 8.250 nan 0.000 0.438 29 R N 1.014 121.660 120.500 0.243 0.000 2.083 29 R HA -0.105 4.236 4.340 0.002 0.000 0.237 29 R C 1.893 178.347 176.300 0.257 0.000 1.137 29 R CA 2.033 58.264 56.100 0.218 0.000 0.951 29 R CB -0.974 29.406 30.300 0.133 0.000 0.851 29 R HN 0.295 nan 8.270 nan 0.000 0.434 30 A N -0.216 122.731 122.820 0.211 0.000 1.883 30 A HA -0.161 4.160 4.320 0.002 0.000 0.217 30 A C 2.247 180.007 177.584 0.294 0.000 1.186 30 A CA 1.613 53.767 52.037 0.196 0.000 0.624 30 A CB -0.974 18.098 19.000 0.120 0.000 0.822 30 A HN 0.535 nan 8.150 nan 0.000 0.444 31 F N 0.651 120.693 119.950 0.153 0.000 2.113 31 F HA -0.102 4.425 4.527 0.001 0.000 0.297 31 F C 2.139 178.061 175.800 0.203 0.000 1.103 31 F CA 2.134 60.220 58.000 0.144 0.000 1.248 31 F CB -0.349 38.732 39.000 0.135 0.000 0.999 31 F HN 0.339 nan 8.300 nan 0.000 0.475 32 E N -0.712 119.643 120.200 0.258 0.000 2.077 32 E HA -0.284 4.067 4.350 0.002 0.000 0.193 32 E C 1.877 178.492 176.600 0.026 0.000 0.989 32 E CA 1.663 58.116 56.400 0.088 0.000 0.800 32 E CB -0.576 29.261 29.700 0.229 0.000 0.746 32 E HN 0.683 nan 8.360 nan 0.000 0.452 33 W N 1.142 122.426 121.300 -0.026 0.000 2.358 33 W HA -0.195 4.466 4.660 0.002 0.000 0.303 33 W C 2.193 178.662 176.519 -0.083 0.000 1.208 33 W CA 1.982 59.307 57.345 -0.033 0.000 1.274 33 W CB -0.337 29.127 29.460 0.007 0.000 1.138 33 W HN -0.080 nan 8.180 nan 0.000 0.515 34 T N 1.546 116.217 114.554 0.196 0.000 2.746 34 T HA -0.218 4.133 4.350 0.002 0.000 0.267 34 T C 1.873 176.381 174.700 -0.320 0.000 1.039 34 T CA 1.808 63.911 62.100 0.006 0.000 1.142 34 T CB -0.565 68.369 68.868 0.109 0.000 0.866 34 T HN 0.144 nan 8.240 nan 0.000 0.444 35 L N 1.011 122.002 121.223 -0.386 0.000 2.017 35 L HA -0.130 4.211 4.340 0.002 0.000 0.208 35 L C 2.934 179.592 176.870 -0.353 0.000 1.073 35 L CA 1.788 56.386 54.840 -0.403 0.000 0.745 35 L CB -0.722 41.075 42.059 -0.438 0.000 0.894 35 L HN 0.518 nan 8.230 nan 0.000 0.432 36 E N -0.013 119.980 120.200 -0.344 0.000 2.047 36 E HA -0.197 4.154 4.350 0.002 0.000 0.191 36 E C 1.822 178.163 176.600 -0.432 0.000 0.987 36 E CA 0.832 57.035 56.400 -0.328 0.000 0.799 36 E CB -0.075 29.473 29.700 -0.254 0.000 0.752 36 E HN 0.269 nan 8.360 nan 0.000 0.449 37 K N -0.052 119.928 120.400 -0.700 0.000 2.284 37 K HA 0.159 4.480 4.320 0.002 0.000 0.198 37 K C 1.977 178.232 176.600 -0.574 0.000 1.048 37 K CA 0.346 56.174 56.287 -0.765 0.000 0.987 37 K CB 0.480 32.131 32.500 -1.414 0.000 0.800 37 K HN 0.276 nan 8.250 nan 0.000 0.486 38 I N -0.191 120.042 120.570 -0.563 0.000 3.132 38 I HA -0.049 4.121 4.170 0.002 0.000 0.255 38 I C 2.191 177.909 176.117 -0.664 0.000 1.118 38 I CA 0.521 61.551 61.300 -0.449 0.000 1.463 38 I CB -0.939 36.873 38.000 -0.314 0.000 1.356 38 I HN -0.271 nan 8.210 nan 0.000 0.463 39 V N 0.983 120.415 119.914 -0.803 0.000 2.358 39 V HA -0.160 3.961 4.120 0.002 0.000 0.246 39 V C 1.516 177.410 176.094 -0.335 0.000 1.047 39 V CA 1.086 62.881 62.300 -0.843 0.000 1.035 39 V CB -0.623 30.877 31.823 -0.539 0.000 0.658 39 V HN 0.449 nan 8.190 nan 0.000 0.452 40 R N 0.121 120.451 120.500 -0.283 0.000 3.794 40 R HA -0.280 4.061 4.340 0.002 0.000 0.485 40 R C 1.668 177.908 176.300 -0.101 0.000 0.241 40 R CA 1.465 57.462 56.100 -0.171 0.000 1.522 40 R CB -1.901 28.322 30.300 -0.129 0.000 0.988 40 R HN 0.584 nan 8.270 nan 0.000 0.570 41 S N 0.959 116.627 115.700 -0.053 0.000 2.603 41 S HA 0.044 4.515 4.470 0.002 0.000 0.220 41 S C 0.529 175.139 174.600 0.016 0.000 0.967 41 S CA 0.295 58.481 58.200 -0.023 0.000 0.920 41 S CB -0.108 63.081 63.200 -0.019 0.000 0.773 41 S HN 0.404 nan 8.310 nan 0.000 0.529 42 N N 3.206 121.939 118.700 0.055 0.000 3.245 42 N HA 0.096 4.836 4.740 0.002 0.000 0.296 42 N C 0.934 176.564 175.510 0.201 0.000 1.254 42 N CA 0.545 53.674 53.050 0.132 0.000 1.190 42 N CB 0.778 39.387 38.487 0.203 0.000 1.460 42 N HN 0.653 nan 8.380 nan 0.000 0.538 43 T N -3.452 111.171 114.554 0.114 0.000 3.023 43 T HA -0.015 4.336 4.350 0.002 0.000 0.266 43 T C 1.613 176.392 174.700 0.132 0.000 1.093 43 T CA 0.587 62.756 62.100 0.116 0.000 1.129 43 T CB 0.048 68.945 68.868 0.049 0.000 0.899 43 T HN 0.060 nan 8.240 nan 0.000 0.491 44 S N 1.598 117.356 115.700 0.096 0.000 2.527 44 S HA 0.066 4.537 4.470 0.002 0.000 0.222 44 S C 1.057 175.677 174.600 0.033 0.000 0.985 44 S CA 0.502 58.738 58.200 0.060 0.000 0.921 44 S CB -0.196 63.022 63.200 0.031 0.000 0.772 44 S HN 0.550 nan 8.310 nan 0.000 0.529 45 D N 0.018 120.446 120.400 0.046 0.000 2.348 45 D HA 0.211 4.851 4.640 0.002 0.000 0.211 45 D C -0.377 175.606 176.300 -0.529 0.000 0.998 45 D CA 0.565 54.444 54.000 -0.202 0.000 0.873 45 D CB 0.239 40.912 40.800 -0.211 0.000 0.925 45 D HN 0.259 nan 8.370 nan 0.000 0.524 46 F N 0.076 120.050 119.950 0.039 0.000 2.576 46 F HA 0.425 4.952 4.527 0.001 0.000 0.313 46 F C 0.044 175.870 175.800 0.043 0.000 1.078 46 F CA -1.170 56.860 58.000 0.049 0.000 0.921 46 F CB 1.942 40.970 39.000 0.046 0.000 1.232 46 F HN -0.520 nan 8.300 nan 0.000 0.459 47 K N 3.331 123.855 120.400 0.207 0.000 2.443 47 K HA 0.578 4.899 4.320 0.002 0.000 0.252 47 K C -1.604 175.086 176.600 0.149 0.000 0.933 47 K CA -0.600 55.780 56.287 0.155 0.000 0.792 47 K CB 1.440 34.004 32.500 0.107 0.000 1.185 47 K HN 0.513 nan 8.250 nan 0.000 0.425 48 I N 5.627 126.289 120.570 0.153 0.000 2.331 48 I HA 0.281 4.451 4.170 0.002 0.000 0.292 48 I C -0.214 175.996 176.117 0.156 0.000 0.998 48 I CA -0.698 60.687 61.300 0.142 0.000 1.267 48 I CB 1.004 39.125 38.000 0.201 0.000 1.386 48 I HN 0.531 nan 8.210 nan 0.000 0.476 49 L N 7.182 128.482 121.223 0.128 0.000 2.294 49 L HA 0.463 4.803 4.340 0.002 0.000 0.283 49 L C -0.490 176.376 176.870 -0.007 0.000 1.015 49 L CA -0.475 54.494 54.840 0.215 0.000 0.831 49 L CB 1.261 43.525 42.059 0.342 0.000 1.217 49 L HN 0.360 nan 8.230 nan 0.000 0.420 50 L N 4.994 126.165 121.223 -0.086 0.000 2.257 50 L HA 0.446 4.787 4.340 0.002 0.000 0.290 50 L C -0.514 175.971 176.870 -0.640 0.000 1.044 50 L CA -0.370 54.301 54.840 -0.281 0.000 0.810 50 L CB 1.430 43.395 42.059 -0.156 0.000 1.193 50 L HN 0.396 nan 8.230 nan 0.000 0.425 51 L N 3.917 124.754 121.223 -0.642 0.000 2.325 51 L HA 0.488 4.829 4.340 0.002 0.000 0.281 51 L C -0.791 175.855 176.870 -0.374 0.000 1.004 51 L CA -0.246 54.111 54.840 -0.806 0.000 0.823 51 L CB 1.186 42.799 42.059 -0.743 0.000 1.236 51 L HN 0.499 nan 8.230 nan 0.000 0.415 52 H N 3.746 122.584 119.070 -0.387 0.000 2.466 52 H HA 0.695 5.252 4.556 0.001 0.000 0.338 52 H C -1.465 173.766 175.328 -0.160 0.000 1.091 52 H CA -0.654 55.270 56.048 -0.206 0.000 1.207 52 H CB 1.609 31.301 29.762 -0.116 0.000 1.466 52 H HN 0.430 nan 8.280 nan 0.000 0.493 53 V N 6.144 125.647 119.914 -0.684 0.000 2.370 53 V HA 0.217 4.338 4.120 0.002 0.000 0.279 53 V C 0.107 175.775 176.094 -0.711 0.000 1.029 53 V CA -0.730 61.254 62.300 -0.527 0.000 0.870 53 V CB 1.213 32.870 31.823 -0.277 0.000 0.984 53 V HN 0.779 nan 8.190 nan 0.000 0.451 54 Q N 3.536 123.082 119.800 -0.424 0.000 2.257 54 Q HA 0.564 4.905 4.340 0.002 0.000 0.255 54 Q C -0.837 175.086 176.000 -0.128 0.000 0.920 54 Q CA -0.385 55.280 55.803 -0.230 0.000 0.927 54 Q CB 1.894 30.587 28.738 -0.075 0.000 1.229 54 Q HN 0.652 nan 8.270 nan 0.000 0.433 67 I N 3.827 124.180 120.570 -0.361 0.000 2.441 67 I HA 0.524 4.695 4.170 0.002 0.000 0.295 67 I C -1.161 174.669 176.117 -0.478 0.000 0.994 67 I CA -0.793 60.358 61.300 -0.248 0.000 1.144 67 I CB 1.494 39.420 38.000 -0.123 0.000 1.314 67 I HN 0.456 nan 8.210 nan 0.000 0.445 68 Y N 3.819 124.028 120.300 -0.152 0.000 2.341 68 Y HA 0.568 5.119 4.550 0.002 0.000 0.338 68 Y C 0.595 176.415 175.900 -0.133 0.000 0.965 68 Y CA -0.638 57.300 58.100 -0.271 0.000 1.108 68 Y CB 1.947 40.059 38.460 -0.581 0.000 1.180 68 Y HN 0.618 nan 8.280 nan 0.000 0.458 69 A N 1.258 124.077 122.820 -0.001 0.000 2.390 69 A HA 0.479 4.800 4.320 0.002 0.000 0.225 69 A C -0.087 177.531 177.584 0.057 0.000 1.232 69 A CA 0.108 52.162 52.037 0.029 0.000 0.964 69 A CB 0.252 19.247 19.000 -0.009 0.000 1.064 69 A HN 0.504 nan 8.150 nan 0.000 0.525 70 S N -0.907 114.833 115.700 0.066 0.000 2.550 70 S HA 0.476 4.947 4.470 0.002 0.000 0.270 70 S C -2.646 172.063 174.600 0.182 0.000 1.145 70 S CA -0.949 57.310 58.200 0.097 0.000 0.852 70 S CB 1.580 64.811 63.200 0.052 0.000 1.119 70 S HN -0.100 nan 8.310 nan 0.000 0.465 71 P HA -0.133 nan 4.420 nan 0.000 0.216 71 P C 1.303 178.753 177.300 0.250 0.000 1.150 71 P CA 1.145 64.419 63.100 0.290 0.000 0.843 71 P CB 0.149 31.943 31.700 0.157 0.000 0.787 72 E N -0.333 119.949 120.200 0.138 0.000 2.114 72 E HA -0.232 4.119 4.350 0.002 0.000 0.199 72 E C 1.468 178.116 176.600 0.080 0.000 1.008 72 E CA 1.354 57.809 56.400 0.092 0.000 0.810 72 E CB -0.477 29.252 29.700 0.049 0.000 0.739 72 E HN 0.382 nan 8.360 nan 0.000 0.456 73 D N -0.550 119.870 120.400 0.033 0.000 2.264 73 D HA -0.127 4.514 4.640 0.002 0.000 0.208 73 D C 1.669 177.968 176.300 -0.002 0.000 0.966 73 D CA 0.772 54.740 54.000 -0.052 0.000 0.864 73 D CB -0.218 40.480 40.800 -0.171 0.000 0.933 73 D HN 0.215 nan 8.370 nan 0.000 0.499 74 F N 1.100 121.170 119.950 0.201 0.000 2.293 74 F HA 0.033 4.561 4.527 0.002 0.000 0.297 74 F C 2.566 178.427 175.800 0.103 0.000 1.089 74 F CA 0.506 58.595 58.000 0.148 0.000 1.377 74 F CB 0.042 39.066 39.000 0.041 0.000 1.051 74 F HN -0.218 nan 8.300 nan 0.000 0.511 75 R N 0.226 120.872 120.500 0.244 0.000 2.075 75 R HA -0.084 4.257 4.340 0.002 0.000 0.232 75 R C 0.500 176.870 176.300 0.116 0.000 1.126 75 R CA 0.946 57.139 56.100 0.155 0.000 0.963 75 R CB -0.567 29.802 30.300 0.115 0.000 0.858 75 R HN 0.129 nan 8.270 nan 0.000 0.435 79 Q N 1.136 120.972 119.800 0.060 0.000 2.188 79 Q HA 0.171 4.512 4.340 0.002 0.000 0.212 79 Q C -0.086 175.823 176.000 -0.150 0.000 0.846 79 Q CA -0.048 55.698 55.803 -0.096 0.000 0.989 79 Q CB 1.296 29.976 28.738 -0.097 0.000 1.114 79 Q HN 0.192 nan 8.270 nan 0.000 0.488 80 S N -0.515 115.157 115.700 -0.047 0.000 2.608 80 S HA 0.128 4.599 4.470 0.002 0.000 0.261 80 S C 0.951 175.522 174.600 -0.049 0.000 1.314 80 S CA -0.569 57.606 58.200 -0.042 0.000 0.992 80 S CB 0.733 63.936 63.200 0.004 0.000 0.935 80 S HN 0.139 nan 8.310 nan 0.000 0.564 81 N N 1.274 119.958 118.700 -0.027 0.000 2.036 81 N HA -0.117 4.623 4.740 0.002 0.000 0.195 81 N C 1.572 177.113 175.510 0.052 0.000 1.037 81 N CA 1.702 54.756 53.050 0.008 0.000 0.855 81 N CB -0.618 37.877 38.487 0.013 0.000 1.033 81 N HN 0.671 nan 8.380 nan 0.000 0.423 82 K N 0.514 120.941 120.400 0.045 0.000 1.991 82 K HA -0.061 4.260 4.320 0.002 0.000 0.212 82 K C 2.066 178.693 176.600 0.045 0.000 1.049 82 K CA 1.518 57.839 56.287 0.056 0.000 0.932 82 K CB -0.352 32.175 32.500 0.044 0.000 0.717 82 K HN 0.173 nan 8.250 nan 0.000 0.441 83 A N 1.553 124.399 122.820 0.044 0.000 1.896 83 A HA -0.315 4.006 4.320 0.002 0.000 0.220 83 A C 1.929 179.594 177.584 0.135 0.000 1.206 83 A CA 2.288 54.361 52.037 0.060 0.000 0.647 83 A CB -0.567 18.511 19.000 0.130 0.000 0.828 83 A HN 0.302 nan 8.150 nan 0.000 0.455 84 K N -1.059 119.425 120.400 0.141 0.000 2.097 84 K HA -0.063 4.258 4.320 0.002 0.000 0.206 84 K C 2.164 178.816 176.600 0.086 0.000 1.049 84 K CA 0.950 57.350 56.287 0.189 0.000 0.933 84 K CB -0.473 32.021 32.500 -0.009 0.000 0.717 84 K HN 0.492 nan 8.250 nan 0.000 0.442 85 G N 1.582 110.406 108.800 0.040 0.000 2.446 85 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 85 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 85 G C 1.482 176.363 174.900 -0.031 0.000 1.168 85 G CA 0.717 45.809 45.100 -0.013 0.000 0.771 85 G HN 0.094 nan 8.290 nan 0.000 0.551 86 L N -0.435 120.771 121.223 -0.028 0.000 2.056 86 L HA -0.059 4.282 4.340 0.002 0.000 0.207 86 L C 2.770 179.593 176.870 -0.078 0.000 1.078 86 L CA 0.975 55.770 54.840 -0.076 0.000 0.749 86 L CB -0.518 41.454 42.059 -0.145 0.000 0.901 86 L HN 0.224 nan 8.230 nan 0.000 0.433 87 H N -0.649 118.452 119.070 0.052 0.000 2.421 87 H HA -0.161 4.396 4.556 0.002 0.000 0.298 87 H C 2.154 177.493 175.328 0.018 0.000 1.087 87 H CA 1.407 57.479 56.048 0.040 0.000 1.330 87 H CB 0.006 29.804 29.762 0.060 0.000 1.388 87 H HN 0.200 nan 8.280 nan 0.000 0.526 88 L N 0.187 121.467 121.223 0.096 0.000 2.044 88 L HA -0.128 4.213 4.340 0.002 0.000 0.205 88 L C 2.162 179.123 176.870 0.153 0.000 1.075 88 L CA 0.947 55.807 54.840 0.034 0.000 0.747 88 L CB -0.584 41.393 42.059 -0.137 0.000 0.903 88 L HN 0.052 nan 8.230 nan 0.000 0.435 89 L N -0.213 121.074 121.223 0.106 0.000 2.012 89 L HA -0.245 4.096 4.340 0.002 0.000 0.210 89 L C 2.568 179.522 176.870 0.140 0.000 1.073 89 L CA 1.775 56.700 54.840 0.141 0.000 0.748 89 L CB -1.131 40.975 42.059 0.080 0.000 0.891 89 L HN 0.443 nan 8.230 nan 0.000 0.431 90 E N -1.202 119.053 120.200 0.091 0.000 2.118 90 E HA -0.302 4.049 4.350 0.002 0.000 0.195 90 E C 2.272 178.891 176.600 0.031 0.000 0.992 90 E CA 1.245 57.680 56.400 0.059 0.000 0.804 90 E CB -0.226 29.509 29.700 0.059 0.000 0.741 90 E HN 0.399 nan 8.360 nan 0.000 0.458 91 F N -0.080 119.785 119.950 -0.142 0.000 2.095 91 F HA -0.232 4.296 4.527 0.002 0.000 0.298 91 F C 1.662 177.226 175.800 -0.394 0.000 1.104 91 F CA 1.732 59.539 58.000 -0.321 0.000 1.232 91 F CB -0.271 38.411 39.000 -0.530 0.000 0.987 91 F HN 0.018 nan 8.300 nan 0.000 0.475 92 F N -0.884 119.051 119.950 -0.024 0.000 2.293 92 F HA -0.086 4.441 4.527 0.001 0.000 0.297 92 F C 2.201 177.896 175.800 -0.175 0.000 1.089 92 F CA 0.820 58.637 58.000 -0.305 0.000 1.377 92 F CB -0.684 38.043 39.000 -0.455 0.000 1.051 92 F HN -0.236 nan 8.300 nan 0.000 0.511 93 V N 0.233 120.203 119.914 0.093 0.000 2.407 93 V HA -0.279 3.842 4.120 0.002 0.000 0.248 93 V C 2.136 178.270 176.094 0.065 0.000 1.055 93 V CA 1.736 64.094 62.300 0.097 0.000 1.049 93 V CB -0.596 31.273 31.823 0.077 0.000 0.662 93 V HN 0.383 nan 8.190 nan 0.000 0.455 94 N N 0.194 118.871 118.700 -0.038 0.000 2.120 94 N HA -0.154 4.587 4.740 0.002 0.000 0.188 94 N C 1.871 177.366 175.510 -0.025 0.000 1.024 94 N CA 1.111 54.126 53.050 -0.058 0.000 0.852 94 N CB -0.167 38.223 38.487 -0.161 0.000 1.003 94 N HN 0.381 nan 8.380 nan 0.000 0.424 95 K N 0.982 121.318 120.400 -0.106 0.000 2.097 95 K HA -0.037 4.284 4.320 0.002 0.000 0.206 95 K C 2.281 179.001 176.600 0.199 0.000 1.049 95 K CA 0.534 56.840 56.287 0.031 0.000 0.933 95 K CB -0.833 31.740 32.500 0.121 0.000 0.717 95 K HN 0.270 nan 8.250 nan 0.000 0.442 96 C N -0.294 119.171 119.300 0.275 0.000 2.446 96 C HA -0.078 4.383 4.460 0.002 0.000 0.277 96 C C 2.690 177.780 174.990 0.166 0.000 1.275 96 C CA 0.696 59.865 59.018 0.251 0.000 1.727 96 C CB -0.971 26.935 27.740 0.276 0.000 2.010 96 C HN 0.565 nan 8.230 nan 0.000 0.486 97 H N 0.971 120.081 119.070 0.067 0.000 2.387 97 H HA -0.116 4.441 4.556 0.001 0.000 0.299 97 H C 2.057 177.398 175.328 0.022 0.000 1.090 97 H CA 1.953 58.025 56.048 0.039 0.000 1.332 97 H CB -0.117 29.659 29.762 0.023 0.000 1.386 97 H HN 0.504 nan 8.280 nan 0.000 0.516 98 E N -0.207 120.029 120.200 0.060 0.000 2.085 98 E HA -0.147 4.204 4.350 0.002 0.000 0.194 98 E C 1.962 178.536 176.600 -0.044 0.000 0.994 98 E CA 1.714 58.111 56.400 -0.005 0.000 0.801 98 E CB -0.063 29.644 29.700 0.012 0.000 0.743 98 E HN 0.808 nan 8.360 nan 0.000 0.453 99 I N -4.476 116.083 120.570 -0.020 0.000 3.883 99 I HA 0.373 4.544 4.170 0.002 0.000 0.326 99 I C 1.173 177.269 176.117 -0.036 0.000 1.283 99 I CA 0.450 61.733 61.300 -0.029 0.000 1.161 99 I CB 0.581 38.569 38.000 -0.022 0.000 1.012 99 I HN 0.111 nan 8.210 nan 0.000 0.421 100 G N 1.723 110.489 108.800 -0.056 0.000 2.136 100 G HA2 -0.202 3.759 3.960 0.002 0.000 0.242 100 G HA3 -0.202 3.759 3.960 0.002 0.000 0.242 100 G C 0.083 174.987 174.900 0.007 0.000 0.989 100 G CA 0.105 45.170 45.100 -0.058 0.000 0.682 100 G HN 0.316 nan 8.290 nan 0.000 0.522 101 V N 0.873 120.812 119.914 0.042 0.000 2.530 101 V HA 0.635 4.756 4.120 0.002 0.000 0.282 101 V C 1.483 177.642 176.094 0.108 0.000 1.048 101 V CA -0.131 62.218 62.300 0.082 0.000 0.997 101 V CB 1.204 33.081 31.823 0.090 0.000 0.987 101 V HN 0.772 nan 8.190 nan 0.000 0.477 102 G N 3.122 111.987 108.800 0.107 0.000 2.432 102 G HA2 0.392 4.353 3.960 0.002 0.000 0.239 102 G HA3 0.392 4.353 3.960 0.002 0.000 0.239 102 G C -0.067 174.917 174.900 0.139 0.000 1.291 102 G CA 0.336 45.504 45.100 0.113 0.000 0.863 102 G HN 1.291 nan 8.290 nan 0.000 0.560 103 C N 0.553 119.941 119.300 0.147 0.000 3.241 103 C HA 0.884 5.345 4.460 0.002 0.000 0.312 103 C C -0.763 174.329 174.990 0.169 0.000 1.350 103 C CA -1.231 57.888 59.018 0.168 0.000 1.415 103 C CB 1.446 29.300 27.740 0.191 0.000 1.770 103 C HN 0.773 nan 8.230 nan 0.000 0.466 104 E N 0.414 120.744 120.200 0.218 0.000 2.272 104 E HA 0.701 5.052 4.350 0.002 0.000 0.269 104 E C -0.878 175.959 176.600 0.395 0.000 0.877 104 E CA -0.410 56.155 56.400 0.275 0.000 0.755 104 E CB 2.344 32.193 29.700 0.247 0.000 1.192 104 E HN 1.130 nan 8.360 nan 0.000 0.422 105 A N 2.974 126.030 122.820 0.393 0.000 2.449 105 A HA 0.824 5.145 4.320 0.002 0.000 0.302 105 A C -1.817 176.050 177.584 0.472 0.000 1.048 105 A CA -0.646 51.578 52.037 0.313 0.000 0.708 105 A CB 0.721 19.809 19.000 0.146 0.000 1.274 105 A HN 0.691 nan 8.150 nan 0.000 0.410 106 W N 0.533 121.863 121.300 0.049 0.000 2.959 106 W HA 0.775 5.435 4.660 0.001 0.000 0.358 106 W C -2.143 174.413 176.519 0.061 0.000 1.228 106 W CA -0.893 56.480 57.345 0.047 0.000 1.183 106 W CB 0.618 30.097 29.460 0.031 0.000 1.467 106 W HN 0.541 nan 8.180 nan 0.000 0.578 107 I N 2.691 123.378 120.570 0.195 0.000 2.530 107 I HA 0.413 4.584 4.170 0.002 0.000 0.297 107 I C -0.149 176.060 176.117 0.154 0.000 1.011 107 I CA -1.117 60.226 61.300 0.072 0.000 1.107 107 I CB 1.720 39.788 38.000 0.114 0.000 1.285 107 I HN 0.256 nan 8.210 nan 0.000 0.436 108 K N 2.989 123.412 120.400 0.039 0.000 2.352 108 K HA 0.659 4.980 4.320 0.002 0.000 0.240 108 K C -0.924 175.664 176.600 -0.020 0.000 1.017 108 K CA -0.732 55.597 56.287 0.070 0.000 0.851 108 K CB 2.252 34.815 32.500 0.105 0.000 1.261 108 K HN 0.455 nan 8.250 nan 0.000 0.451 109 T N -0.145 114.405 114.554 -0.007 0.000 2.888 109 T HA 0.766 5.117 4.350 0.002 0.000 0.284 109 T C 0.055 174.730 174.700 -0.041 0.000 1.017 109 T CA -0.111 61.969 62.100 -0.035 0.000 1.022 109 T CB 1.674 70.534 68.868 -0.013 0.000 1.013 109 T HN 0.805 nan 8.240 nan 0.000 0.465 110 G N 1.875 110.638 108.800 -0.062 0.000 2.270 110 G HA2 0.119 4.080 3.960 0.002 0.000 0.268 110 G HA3 0.119 4.080 3.960 0.002 0.000 0.268 110 G C -1.602 173.246 174.900 -0.088 0.000 1.312 110 G CA -0.899 44.163 45.100 -0.063 0.000 1.050 110 G HN 0.763 nan 8.290 nan 0.000 0.474 111 D N 1.112 121.455 120.400 -0.096 0.000 2.339 111 D HA 0.538 5.179 4.640 0.002 0.000 0.256 111 D C -0.699 175.511 176.300 -0.150 0.000 1.214 111 D CA -1.574 52.348 54.000 -0.129 0.000 0.877 111 D CB 1.553 42.262 40.800 -0.151 0.000 1.111 111 D HN 0.014 nan 8.370 nan 0.000 0.478 112 P HA -0.238 nan 4.420 nan 0.000 0.215 112 P C 1.129 178.344 177.300 -0.141 0.000 1.163 112 P CA 1.918 64.933 63.100 -0.142 0.000 0.894 112 P CB -0.043 31.581 31.700 -0.127 0.000 0.791 113 K N -0.658 119.608 120.400 -0.224 0.000 2.097 113 K HA -0.189 4.132 4.320 0.002 0.000 0.206 113 K C 1.664 178.101 176.600 -0.271 0.000 1.049 113 K CA 2.014 58.127 56.287 -0.290 0.000 0.933 113 K CB -0.948 31.180 32.500 -0.620 0.000 0.717 113 K HN -0.011 nan 8.250 nan 0.000 0.442 114 D N 0.910 121.110 120.400 -0.334 0.000 2.117 114 D HA -0.083 4.558 4.640 0.002 0.000 0.198 114 D C 1.944 178.245 176.300 0.001 0.000 0.982 114 D CA 0.844 54.765 54.000 -0.131 0.000 0.828 114 D CB 0.194 40.904 40.800 -0.151 0.000 0.967 114 D HN 0.060 nan 8.370 nan 0.000 0.464 115 V N 0.468 120.361 119.914 -0.036 0.000 2.379 115 V HA -0.165 3.956 4.120 0.002 0.000 0.245 115 V C 2.420 178.536 176.094 0.037 0.000 1.044 115 V CA 0.978 63.279 62.300 0.001 0.000 1.036 115 V CB -0.324 31.482 31.823 -0.029 0.000 0.664 115 V HN 0.254 nan 8.190 nan 0.000 0.453 116 I N -0.470 120.115 120.570 0.025 0.000 2.163 116 I HA -0.324 3.847 4.170 0.002 0.000 0.243 116 I C 2.598 178.778 176.117 0.105 0.000 1.085 116 I CA 1.730 63.060 61.300 0.050 0.000 1.347 116 I CB -0.521 37.505 38.000 0.042 0.000 1.044 116 I HN 0.348 nan 8.210 nan 0.000 0.408 117 C N 0.109 119.503 119.300 0.156 0.000 2.429 117 C HA -0.180 4.281 4.460 0.002 0.000 0.277 117 C C 2.841 177.907 174.990 0.126 0.000 1.262 117 C CA 0.849 59.969 59.018 0.170 0.000 1.733 117 C CB -1.109 26.789 27.740 0.263 0.000 2.010 117 C HN 0.520 nan 8.230 nan 0.000 0.483 118 Q N 0.220 120.086 119.800 0.110 0.000 2.124 118 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 118 Q C 2.232 178.293 176.000 0.102 0.000 0.977 118 Q CA 1.268 57.124 55.803 0.090 0.000 0.850 118 Q CB -0.146 28.634 28.738 0.070 0.000 0.901 118 Q HN 0.642 nan 8.270 nan 0.000 0.429 119 E N 0.003 120.279 120.200 0.126 0.000 2.106 119 E HA -0.121 4.230 4.350 0.002 0.000 0.192 119 E C 2.213 178.913 176.600 0.166 0.000 0.984 119 E CA 0.738 57.245 56.400 0.180 0.000 0.806 119 E CB -0.184 29.666 29.700 0.249 0.000 0.750 119 E HN 0.173 nan 8.360 nan 0.000 0.458 120 V N 1.933 121.928 119.914 0.135 0.000 2.282 120 V HA -0.292 3.829 4.120 0.002 0.000 0.249 120 V C 2.556 178.708 176.094 0.097 0.000 1.057 120 V CA 2.260 64.629 62.300 0.116 0.000 1.032 120 V CB -0.508 31.378 31.823 0.104 0.000 0.645 120 V HN 0.256 nan 8.190 nan 0.000 0.447 121 K N -0.166 120.285 120.400 0.087 0.000 2.211 121 K HA -0.167 4.153 4.320 0.002 0.000 0.203 121 K C 2.339 178.973 176.600 0.057 0.000 1.050 121 K CA 1.310 57.638 56.287 0.067 0.000 0.945 121 K CB -0.058 32.480 32.500 0.063 0.000 0.732 121 K HN 0.351 nan 8.250 nan 0.000 0.451 122 R N -0.036 120.503 120.500 0.065 0.000 2.090 122 R HA 0.016 4.357 4.340 0.002 0.000 0.219 122 R C 1.821 178.138 176.300 0.029 0.000 1.100 122 R CA 0.872 56.997 56.100 0.042 0.000 0.991 122 R CB 0.228 30.552 30.300 0.040 0.000 0.893 122 R HN 0.066 nan 8.270 nan 0.000 0.443 123 V N 0.876 120.824 119.914 0.058 0.000 2.878 123 V HA 0.047 4.168 4.120 0.002 0.000 0.250 123 V C 0.488 176.614 176.094 0.053 0.000 1.075 123 V CA 0.478 62.804 62.300 0.043 0.000 1.096 123 V CB -0.530 31.365 31.823 0.120 0.000 0.724 123 V HN 0.412 nan 8.190 nan 0.000 0.467 124 R N -0.141 120.400 120.500 0.069 0.000 3.127 124 R HA -0.137 4.204 4.340 0.002 0.000 0.247 124 R C -2.268 174.078 176.300 0.077 0.000 0.896 124 R CA 0.158 56.299 56.100 0.068 0.000 0.624 124 R CB -1.696 28.634 30.300 0.049 0.000 1.154 124 R HN 0.450 nan 8.270 nan 0.000 0.474 125 P HA 0.014 nan 4.420 nan 0.000 0.272 125 P C 0.097 177.465 177.300 0.112 0.000 1.240 125 P CA -0.232 62.922 63.100 0.090 0.000 0.791 125 P CB 0.616 32.362 31.700 0.077 0.000 0.978 126 D N -0.224 120.259 120.400 0.139 0.000 2.149 126 D HA 0.013 4.654 4.640 0.002 0.000 0.201 126 D C 0.742 177.262 176.300 0.367 0.000 0.972 126 D CA 1.518 55.653 54.000 0.224 0.000 0.835 126 D CB 0.046 40.999 40.800 0.255 0.000 0.966 126 D HN 0.495 nan 8.370 nan 0.000 0.476 127 F N -1.116 118.892 119.950 0.098 0.000 2.662 127 F HA 0.526 5.054 4.527 0.002 0.000 0.312 127 F C -1.639 174.218 175.800 0.095 0.000 1.113 127 F CA -1.645 56.410 58.000 0.092 0.000 0.951 127 F CB 1.254 40.311 39.000 0.095 0.000 1.344 127 F HN -0.313 nan 8.300 nan 0.000 0.462 128 L N 2.789 124.127 121.223 0.191 0.000 2.313 128 L HA 0.755 5.096 4.340 0.002 0.000 0.283 128 L C -1.364 175.581 176.870 0.125 0.000 1.013 128 L CA -0.760 54.120 54.840 0.067 0.000 0.816 128 L CB 1.709 43.822 42.059 0.091 0.000 1.236 128 L HN 0.618 nan 8.230 nan 0.000 0.419 129 V N 5.995 125.925 119.914 0.026 0.000 2.394 129 V HA 0.600 4.721 4.120 0.002 0.000 0.282 129 V C -0.298 175.822 176.094 0.042 0.000 1.031 129 V CA -0.416 61.934 62.300 0.084 0.000 0.881 129 V CB 1.572 33.441 31.823 0.078 0.000 0.982 129 V HN 0.668 nan 8.190 nan 0.000 0.451 130 V N 2.370 122.313 119.914 0.048 0.000 2.735 130 V HA 0.973 5.094 4.120 0.002 0.000 0.310 130 V C 0.476 176.580 176.094 0.017 0.000 1.061 130 V CA -0.402 61.913 62.300 0.025 0.000 0.913 130 V CB 1.345 33.187 31.823 0.033 0.000 1.005 130 V HN 0.829 nan 8.190 nan 0.000 0.428 131 G N 1.586 110.395 108.800 0.016 0.000 2.653 131 G HA2 0.513 4.474 3.960 0.002 0.000 0.265 131 G HA3 0.513 4.474 3.960 0.002 0.000 0.265 131 G C -0.162 174.739 174.900 0.002 0.000 1.237 131 G CA 0.220 45.326 45.100 0.010 0.000 0.946 131 G HN 1.589 nan 8.290 nan 0.000 0.522 132 S N -1.752 113.944 115.700 -0.006 0.000 2.543 132 S HA 0.355 4.826 4.470 0.002 0.000 0.273 132 S C 0.607 175.204 174.600 -0.004 0.000 1.152 132 S CA -0.709 57.489 58.200 -0.004 0.000 0.910 132 S CB 1.508 64.700 63.200 -0.014 0.000 1.105 132 S HN 0.562 nan 8.310 nan 0.000 0.465 133 R N 2.290 122.792 120.500 0.002 0.000 2.297 133 R HA 0.252 4.593 4.340 0.002 0.000 0.197 133 R C 1.400 177.699 176.300 -0.002 0.000 0.943 133 R CA 0.632 56.733 56.100 0.002 0.000 1.038 133 R CB -0.001 30.302 30.300 0.005 0.000 0.957 133 R HN 1.120 nan 8.270 nan 0.000 0.484 134 G N 1.458 110.256 108.800 -0.003 0.000 2.225 134 G HA2 -0.237 3.724 3.960 0.002 0.000 0.264 134 G HA3 -0.237 3.724 3.960 0.002 0.000 0.264 134 G C -0.049 174.851 174.900 -0.000 0.000 1.060 134 G CA -0.294 44.803 45.100 -0.005 0.000 0.833 134 G HN 0.150 nan 8.290 nan 0.000 0.498 135 L N 0.987 122.212 121.223 0.004 0.000 2.803 135 L HA 0.549 4.890 4.340 0.002 0.000 0.241 135 L C 1.376 178.250 176.870 0.007 0.000 1.404 135 L CA 1.456 56.300 54.840 0.006 0.000 1.211 135 L CB -0.200 41.864 42.059 0.008 0.000 1.585 135 L HN 0.726 nan 8.230 nan 0.000 0.430 146 V N 3.444 123.378 119.914 0.032 0.000 2.261 146 V HA -0.133 3.988 4.120 0.002 0.000 0.246 146 V C 3.242 179.406 176.094 0.117 0.000 1.047 146 V CA 2.956 65.285 62.300 0.049 0.000 1.015 146 V CB -1.142 30.685 31.823 0.006 0.000 0.642 146 V HN 0.894 nan 8.190 nan 0.000 0.446 147 S N 1.312 117.060 115.700 0.080 0.000 2.368 147 S HA -0.169 4.302 4.470 0.002 0.000 0.225 147 S C 2.107 176.764 174.600 0.095 0.000 1.030 147 S CA 1.418 59.663 58.200 0.075 0.000 0.999 147 S CB -0.689 62.535 63.200 0.039 0.000 0.844 147 S HN 0.585 nan 8.310 nan 0.000 0.459 148 A N 0.965 123.845 122.820 0.101 0.000 1.930 148 A HA 0.098 4.419 4.320 0.002 0.000 0.217 148 A C 1.987 179.662 177.584 0.152 0.000 1.175 148 A CA 1.336 53.431 52.037 0.097 0.000 0.627 148 A CB -0.981 18.071 19.000 0.086 0.000 0.815 148 A HN 0.617 nan 8.150 nan 0.000 0.443 149 F N 0.022 120.015 119.950 0.072 0.000 2.163 149 F HA -0.173 4.355 4.527 0.001 0.000 0.297 149 F C 2.377 178.275 175.800 0.164 0.000 1.094 149 F CA 1.656 59.750 58.000 0.156 0.000 1.290 149 F CB -0.339 38.725 39.000 0.108 0.000 1.017 149 F HN 0.279 nan 8.300 nan 0.000 0.483 150 C N -0.190 119.299 119.300 0.314 0.000 2.429 150 C HA -0.140 4.321 4.460 0.002 0.000 0.277 150 C C 2.803 177.825 174.990 0.053 0.000 1.262 150 C CA 1.063 60.191 59.018 0.183 0.000 1.733 150 C CB -1.131 26.712 27.740 0.170 0.000 2.010 150 C HN 0.421 nan 8.230 nan 0.000 0.483 151 V N 1.129 121.062 119.914 0.033 0.000 2.332 151 V HA -0.260 3.861 4.120 0.002 0.000 0.248 151 V C 2.491 178.531 176.094 -0.089 0.000 1.055 151 V CA 2.325 64.618 62.300 -0.013 0.000 1.038 151 V CB -0.622 31.196 31.823 -0.008 0.000 0.651 151 V HN 0.603 nan 8.190 nan 0.000 0.450 152 K N -1.451 118.849 120.400 -0.166 0.000 2.103 152 K HA -0.119 4.202 4.320 0.002 0.000 0.204 152 K C 2.025 178.302 176.600 -0.537 0.000 1.052 152 K CA 1.354 57.414 56.287 -0.378 0.000 0.945 152 K CB -0.010 32.212 32.500 -0.463 0.000 0.722 152 K HN 0.593 nan 8.250 nan 0.000 0.443 153 H N -1.240 117.643 119.070 -0.312 0.000 3.017 153 H HA 0.279 4.836 4.556 0.001 0.000 0.255 153 H C 0.073 175.309 175.328 -0.153 0.000 0.990 153 H CA 0.281 56.133 56.048 -0.328 0.000 1.205 153 H CB 0.461 29.804 29.762 -0.697 0.000 1.460 153 H HN 0.162 nan 8.280 nan 0.000 0.478 154 A N 1.722 124.554 122.820 0.019 0.000 2.531 154 A HA -0.018 4.303 4.320 0.002 0.000 0.236 154 A C 0.512 178.122 177.584 0.043 0.000 1.062 154 A CA 0.203 52.276 52.037 0.060 0.000 0.760 154 A CB 0.077 19.124 19.000 0.078 0.000 0.995 154 A HN 0.394 nan 8.150 nan 0.000 0.501 155 E N 0.241 120.476 120.200 0.057 0.000 2.338 155 E HA 0.312 4.663 4.350 0.002 0.000 0.231 155 E C -0.505 176.130 176.600 0.059 0.000 1.231 155 E CA -0.166 56.263 56.400 0.048 0.000 1.490 155 E CB -0.144 29.584 29.700 0.047 0.000 1.360 155 E HN 0.761 nan 8.360 nan 0.000 0.435 156 C N -2.764 116.578 119.300 0.070 0.000 3.285 156 C HA 0.542 5.003 4.460 0.002 0.000 0.325 156 C C -2.901 172.150 174.990 0.101 0.000 1.304 156 C CA -2.491 56.583 59.018 0.094 0.000 1.319 156 C CB 0.906 28.718 27.740 0.121 0.000 1.640 156 C HN 0.042 nan 8.230 nan 0.000 0.477 157 P HA 0.335 nan 4.420 nan 0.000 0.266 157 P C -0.322 177.083 177.300 0.174 0.000 1.193 157 P CA 0.232 63.398 63.100 0.110 0.000 0.770 157 P CB 0.400 32.150 31.700 0.084 0.000 0.836 161 I N 2.891 123.368 120.570 -0.156 0.000 2.389 161 I HA 0.472 4.643 4.170 0.002 0.000 0.288 161 I C 0.298 176.328 176.117 -0.145 0.000 0.999 161 I CA -0.837 60.309 61.300 -0.257 0.000 1.129 161 I CB 1.960 39.767 38.000 -0.320 0.000 1.288 161 I HN 0.509 nan 8.210 nan 0.000 0.444 162 K N 5.346 125.660 120.400 -0.144 0.000 2.090 162 K HA 0.556 4.877 4.320 0.002 0.000 0.249 162 K C -0.195 176.370 176.600 -0.058 0.000 0.995 162 K CA -0.871 55.369 56.287 -0.077 0.000 0.914 162 K CB 1.059 33.520 32.500 -0.066 0.000 1.057 162 K HN 0.452 nan 8.250 nan 0.000 0.462 163 R N 1.218 121.705 120.500 -0.020 0.000 2.679 163 R HA 0.104 4.445 4.340 0.002 0.000 0.269 163 R C 0.071 176.374 176.300 0.006 0.000 1.076 163 R CA -0.589 55.514 56.100 0.005 0.000 1.160 163 R CB 0.255 30.564 30.300 0.015 0.000 1.054 163 R HN 0.527 nan 8.270 nan 0.000 0.507 164 N N 0.676 119.392 118.700 0.026 0.000 2.453 164 N HA -0.032 4.709 4.740 0.002 0.000 0.253 164 N C 0.765 176.288 175.510 0.021 0.000 1.252 164 N CA 0.268 53.336 53.050 0.029 0.000 0.917 164 N CB 0.680 39.196 38.487 0.047 0.000 1.117 164 N HN 0.694 nan 8.380 nan 0.000 0.442 165 A N 1.284 124.115 122.820 0.018 0.000 1.940 165 A HA -0.227 4.094 4.320 0.002 0.000 0.219 165 A C 1.427 179.021 177.584 0.016 0.000 1.176 165 A CA 1.954 54.000 52.037 0.014 0.000 0.631 165 A CB -0.432 18.575 19.000 0.012 0.000 0.814 165 A HN 0.803 nan 8.150 nan 0.000 0.446 166 D N 0.050 120.463 120.400 0.021 0.000 2.347 166 D HA -0.137 4.504 4.640 0.002 0.000 0.215 166 D C 1.179 177.492 176.300 0.021 0.000 0.976 166 D CA 1.165 55.177 54.000 0.021 0.000 0.884 166 D CB -0.463 40.351 40.800 0.024 0.000 0.915 166 D HN 0.800 nan 8.370 nan 0.000 0.526 167 E N -0.631 119.584 120.200 0.024 0.000 2.583 167 E HA 0.094 4.445 4.350 0.002 0.000 0.213 167 E C -0.398 176.214 176.600 0.019 0.000 0.989 167 E CA -0.457 55.958 56.400 0.024 0.000 0.991 167 E CB 0.032 29.753 29.700 0.034 0.000 1.040 167 E HN -0.151 nan 8.360 nan 0.000 0.481 168 T N 4.052 118.616 114.554 0.015 0.000 2.749 168 T HA 0.280 4.631 4.350 0.002 0.000 0.295 168 T C -2.315 172.391 174.700 0.009 0.000 0.936 168 T CA -1.249 60.858 62.100 0.011 0.000 1.060 168 T CB 1.143 70.016 68.868 0.009 0.000 0.904 168 T HN 0.109 nan 8.240 nan 0.000 0.500 169 P HA 0.108 nan 4.420 nan 0.000 0.269 169 P C 1.001 178.304 177.300 0.005 0.000 1.215 169 P CA -0.338 62.765 63.100 0.006 0.000 0.780 169 P CB 0.493 32.196 31.700 0.005 0.000 0.898 170 S N -0.493 115.210 115.700 0.004 0.000 2.383 170 S HA -0.161 4.310 4.470 0.002 0.000 0.229 170 S C 0.794 175.395 174.600 0.003 0.000 1.030 170 S CA 1.079 59.282 58.200 0.003 0.000 1.002 170 S CB -0.645 62.556 63.200 0.003 0.000 0.829 170 S HN 0.546 nan 8.310 nan 0.000 0.467 171 D N 2.853 123.254 120.400 0.002 0.000 2.380 171 D HA 0.329 4.970 4.640 0.002 0.000 0.230 171 D C -1.835 174.466 176.300 0.003 0.000 1.154 171 D CA -2.592 51.409 54.000 0.002 0.000 0.859 171 D CB 1.673 42.474 40.800 0.001 0.000 1.045 171 D HN 0.059 nan 8.370 nan 0.000 0.495 172 P HA -0.056 nan 4.420 nan 0.000 0.225 172 P C 0.987 178.288 177.300 0.003 0.000 1.148 172 P CA 0.503 63.605 63.100 0.003 0.000 0.779 172 P CB 0.201 31.902 31.700 0.002 0.000 0.780 173 A N -0.260 122.561 122.820 0.003 0.000 1.972 173 A HA -0.115 4.206 4.320 0.002 0.000 0.219 173 A C 0.986 178.571 177.584 0.002 0.000 1.169 173 A CA 1.042 53.081 52.037 0.002 0.000 0.635 173 A CB -1.089 17.911 19.000 0.001 0.000 0.810 173 A HN 0.127 nan 8.150 nan 0.000 0.446 174 D N 0.428 120.829 120.400 0.003 0.000 2.424 174 D HA 0.426 5.067 4.640 0.002 0.000 0.244 174 D C -0.391 175.912 176.300 0.004 0.000 1.134 174 D CA 0.450 54.452 54.000 0.003 0.000 0.881 174 D CB 1.133 41.934 40.800 0.002 0.000 1.191 174 D HN 0.345 nan 8.370 nan 0.000 0.445 175 D N 0.000 120.403 120.400 0.005 0.000 6.856 175 D HA 0.000 4.641 4.640 0.002 0.000 0.175 175 D CA 0.000 54.004 54.000 0.007 0.000 0.868 175 D CB 0.000 40.806 40.800 0.010 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683