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 2jij_1_C DATA FIRST_RESID 28 DATA SEQUENCE MVGFGXXXXX WRGEVVHLSW SPRAFLLKNF LSDEECDYIV EKARPKMXXX DATA SEQUENCE XXXXXXXXXX XXXXXXTSTG TWFAKGEDSV ISKIEKRVAQ VTMIPLENHE DATA SEQUENCE GLQVLHYHXX XXXXXXXXXF HDPVNAGPEH GGQRVVTMLM YLTTVEEGGE DATA SEQUENCE TVLPNAEQKV TGDGWSEcAK RGLAVKPIKG DALMFYSLKP DGSNDPASLH DATA SEQUENCE GScPTLKGDK WSATKWIHVA PI 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 28 M HA 0.000 nan 4.480 nan 0.000 0.227 28 M C 0.000 176.248 176.300 -0.086 0.000 1.140 28 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 28 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 29 V N -2.037 117.822 119.914 -0.091 0.000 3.126 29 V HA 1.108 5.227 4.120 -0.001 0.000 0.314 29 V C 0.769 176.769 176.094 -0.155 0.000 1.138 29 V CA 0.215 62.444 62.300 -0.118 0.000 1.034 29 V CB 1.256 33.040 31.823 -0.065 0.000 1.075 29 V HN 0.967 nan 8.190 nan 0.000 0.442 30 G N 1.061 109.731 108.800 -0.217 0.000 2.550 30 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.277 30 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.277 30 G C -0.247 174.324 174.900 -0.548 0.000 1.190 30 G CA 1.057 46.022 45.100 -0.224 0.000 0.971 30 G HN 1.313 nan 8.290 nan 0.000 0.559 31 F N 2.276 122.210 119.950 -0.025 0.000 2.798 31 F HA 0.521 5.047 4.527 -0.002 0.000 0.328 31 F C 1.573 177.360 175.800 -0.023 0.000 1.098 31 F CA 1.233 59.218 58.000 -0.025 0.000 1.172 31 F CB 0.744 39.744 39.000 0.000 0.000 1.072 31 F HN 1.745 nan 8.300 nan 0.000 0.555 39 R N 4.013 124.042 120.500 -0.784 0.000 2.688 39 R HA 0.296 4.635 4.340 -0.001 0.000 0.396 39 R C 0.547 176.219 176.300 -1.046 0.000 1.081 39 R CA -0.194 55.467 56.100 -0.732 0.000 1.093 39 R CB 0.998 31.094 30.300 -0.339 0.000 1.338 39 R HN 0.515 nan 8.270 nan 0.000 0.613 40 G N 0.632 108.146 108.800 -2.143 0.000 2.535 40 G HA2 0.052 4.011 3.960 -0.001 0.000 0.282 40 G HA3 0.052 4.011 3.960 -0.001 0.000 0.282 40 G C -0.473 174.080 174.900 -0.578 0.000 1.350 40 G CA -0.373 44.033 45.100 -1.156 0.000 1.039 40 G HN 0.203 nan 8.290 nan 0.000 0.509 41 E N -1.290 118.863 120.200 -0.077 0.000 2.338 41 E HA 0.328 4.677 4.350 -0.001 0.000 0.272 41 E C -0.883 175.870 176.600 0.255 0.000 1.029 41 E CA -0.339 56.101 56.400 0.067 0.000 0.872 41 E CB 0.960 30.716 29.700 0.093 0.000 1.015 41 E HN 0.035 nan 8.360 nan 0.000 0.417 42 V N 5.606 125.649 119.914 0.214 0.000 2.378 42 V HA 0.210 4.330 4.120 -0.001 0.000 0.288 42 V C -0.425 175.825 176.094 0.260 0.000 1.016 42 V CA -0.747 61.725 62.300 0.287 0.000 0.840 42 V CB 1.668 33.634 31.823 0.237 0.000 0.994 42 V HN 0.480 nan 8.190 nan 0.000 0.431 43 V N 4.760 124.840 119.914 0.276 0.000 2.370 43 V HA 0.319 4.438 4.120 -0.001 0.000 0.279 43 V C 0.225 176.474 176.094 0.259 0.000 1.029 43 V CA -0.657 61.777 62.300 0.224 0.000 0.870 43 V CB 1.276 33.189 31.823 0.150 0.000 0.984 43 V HN 0.869 nan 8.190 nan 0.000 0.451 44 H N 5.188 124.302 119.070 0.074 0.000 2.800 44 H HA 0.291 4.846 4.556 -0.002 0.000 0.291 44 H C 0.206 175.366 175.328 -0.280 0.000 1.076 44 H CA -0.313 55.604 56.048 -0.219 0.000 1.452 44 H CB 1.140 30.759 29.762 -0.238 0.000 1.461 44 H HN 0.633 nan 8.280 nan 0.000 0.488 45 L N 3.513 124.349 121.223 -0.644 0.000 2.298 45 L HA 0.079 4.418 4.340 -0.001 0.000 0.209 45 L C 0.617 177.137 176.870 -0.583 0.000 1.084 45 L CA 0.339 54.906 54.840 -0.455 0.000 0.816 45 L CB 0.429 42.326 42.059 -0.269 0.000 0.967 45 L HN 0.447 nan 8.230 nan 0.000 0.460 46 S N -2.792 112.375 115.700 -0.889 0.000 2.543 46 S HA 0.156 4.625 4.470 -0.001 0.000 0.274 46 S C -0.956 173.294 174.600 -0.583 0.000 1.149 46 S CA -0.794 57.066 58.200 -0.567 0.000 0.866 46 S CB 0.416 63.432 63.200 -0.306 0.000 1.111 46 S HN 0.222 nan 8.310 nan 0.000 0.457 47 W N 2.509 123.698 121.300 -0.185 0.000 2.588 47 W HA 0.348 5.007 4.660 -0.002 0.000 0.277 47 W C 1.161 177.665 176.519 -0.025 0.000 1.221 47 W CA 0.218 57.544 57.345 -0.032 0.000 1.355 47 W CB 0.392 29.866 29.460 0.024 0.000 1.083 47 W HN 0.601 nan 8.180 nan 0.000 0.581 48 S N 1.188 117.006 115.700 0.196 0.000 2.745 48 S HA 0.317 4.786 4.470 -0.001 0.000 0.283 48 S C -2.363 172.252 174.600 0.026 0.000 1.170 48 S CA -1.883 56.387 58.200 0.117 0.000 1.119 48 S CB 0.556 63.813 63.200 0.096 0.000 1.035 48 S HN -0.266 nan 8.310 nan 0.000 0.483 49 P HA 0.279 nan 4.420 nan 0.000 0.289 49 P C -0.867 176.486 177.300 0.087 0.000 1.299 49 P CA -0.745 62.400 63.100 0.075 0.000 0.766 49 P CB 0.619 32.350 31.700 0.052 0.000 1.226 50 R N 0.115 120.734 120.500 0.198 0.000 2.205 50 R HA 0.576 4.915 4.340 -0.001 0.000 0.342 50 R C -0.984 175.422 176.300 0.177 0.000 1.058 50 R CA -0.304 55.890 56.100 0.157 0.000 0.904 50 R CB -0.520 29.929 30.300 0.249 0.000 1.089 50 R HN 0.540 nan 8.270 nan 0.000 0.471 51 A N 4.904 127.618 122.820 -0.178 0.000 2.393 51 A HA 0.655 4.974 4.320 -0.001 0.000 0.306 51 A C -1.492 175.837 177.584 -0.424 0.000 1.050 51 A CA -0.614 51.366 52.037 -0.094 0.000 0.724 51 A CB 0.875 19.830 19.000 -0.075 0.000 1.248 51 A HN 0.615 nan 8.150 nan 0.000 0.424 52 F N 0.966 120.959 119.950 0.071 0.000 2.546 52 F HA 0.633 5.159 4.527 -0.002 0.000 0.320 52 F C -0.190 175.632 175.800 0.037 0.000 1.076 52 F CA -0.881 57.152 58.000 0.054 0.000 0.928 52 F CB 2.122 41.168 39.000 0.077 0.000 1.189 52 F HN 0.462 nan 8.300 nan 0.000 0.465 53 L N 3.953 125.318 121.223 0.237 0.000 2.282 53 L HA 0.575 4.914 4.340 -0.001 0.000 0.288 53 L C -1.202 175.794 176.870 0.210 0.000 1.033 53 L CA -0.387 54.563 54.840 0.184 0.000 0.807 53 L CB 0.840 42.993 42.059 0.157 0.000 1.209 53 L HN 0.471 nan 8.230 nan 0.000 0.423 54 L N 5.919 127.221 121.223 0.131 0.000 2.264 54 L HA 0.457 4.796 4.340 -0.001 0.000 0.287 54 L C -0.017 177.025 176.870 0.286 0.000 1.039 54 L CA -0.907 54.045 54.840 0.187 0.000 0.829 54 L CB 0.639 42.581 42.059 -0.195 0.000 1.211 54 L HN 0.464 nan 8.230 nan 0.000 0.427 55 K N 2.380 123.026 120.400 0.410 0.000 2.350 55 K HA 0.077 4.396 4.320 -0.001 0.000 0.279 55 K C 0.381 177.278 176.600 0.495 0.000 1.027 55 K CA 0.070 56.569 56.287 0.353 0.000 0.969 55 K CB 0.316 32.973 32.500 0.261 0.000 0.954 55 K HN 0.505 nan 8.250 nan 0.000 0.474 56 N N 1.317 120.230 118.700 0.355 0.000 2.714 56 N HA -0.246 4.494 4.740 -0.001 0.000 0.252 56 N C 0.252 176.047 175.510 0.476 0.000 1.014 56 N CA 0.261 53.528 53.050 0.362 0.000 0.735 56 N CB -1.078 37.596 38.487 0.311 0.000 0.924 56 N HN 0.521 nan 8.380 nan 0.000 0.540 57 F N 0.327 120.293 119.950 0.026 0.000 2.171 57 F HA 0.075 4.601 4.527 -0.002 0.000 0.300 57 F C 0.816 176.453 175.800 -0.271 0.000 1.090 57 F CA 1.212 58.910 58.000 -0.504 0.000 1.293 57 F CB 0.282 38.934 39.000 -0.581 0.000 1.013 57 F HN 0.099 nan 8.300 nan 0.000 0.486 58 L N 0.022 121.205 121.223 -0.066 0.000 2.342 58 L HA 0.339 4.678 4.340 -0.001 0.000 0.271 58 L C 0.395 177.266 176.870 0.003 0.000 1.008 58 L CA -1.081 53.702 54.840 -0.095 0.000 0.818 58 L CB 1.668 43.709 42.059 -0.030 0.000 1.296 58 L HN -0.072 nan 8.230 nan 0.000 0.427 59 S N -0.827 114.862 115.700 -0.018 0.000 2.603 59 S HA 0.097 4.566 4.470 -0.001 0.000 0.268 59 S C 0.455 175.061 174.600 0.010 0.000 1.317 59 S CA -0.619 57.586 58.200 0.009 0.000 1.012 59 S CB 1.298 64.491 63.200 -0.011 0.000 0.926 59 S HN 0.597 nan 8.310 nan 0.000 0.539 60 D N 1.261 121.671 120.400 0.017 0.000 2.123 60 D HA -0.094 4.545 4.640 -0.001 0.000 0.196 60 D C 1.787 178.087 176.300 0.001 0.000 0.992 60 D CA 1.637 55.645 54.000 0.013 0.000 0.833 60 D CB -0.396 40.411 40.800 0.011 0.000 0.954 60 D HN 0.727 nan 8.370 nan 0.000 0.455 61 E N 0.841 121.038 120.200 -0.004 0.000 2.058 61 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 61 E C 2.041 178.647 176.600 0.011 0.000 0.997 61 E CA 1.007 57.406 56.400 -0.001 0.000 0.801 61 E CB -0.170 29.521 29.700 -0.015 0.000 0.746 61 E HN 0.432 nan 8.360 nan 0.000 0.450 62 E N -0.369 119.820 120.200 -0.018 0.000 2.058 62 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 62 E C 2.194 178.805 176.600 0.018 0.000 0.997 62 E CA 1.324 57.709 56.400 -0.024 0.000 0.801 62 E CB -0.226 29.431 29.700 -0.071 0.000 0.746 62 E HN 0.292 nan 8.360 nan 0.000 0.450 63 C N 1.373 120.676 119.300 0.005 0.000 2.413 63 C HA -0.146 4.313 4.460 -0.001 0.000 0.276 63 C C 2.229 177.194 174.990 -0.042 0.000 1.236 63 C CA 0.807 59.825 59.018 -0.000 0.000 1.735 63 C CB -0.833 26.915 27.740 0.013 0.000 2.031 63 C HN 0.463 nan 8.230 nan 0.000 0.474 64 D N -0.713 119.659 120.400 -0.045 0.000 2.117 64 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 64 D C 1.712 177.964 176.300 -0.079 0.000 0.987 64 D CA 1.282 55.227 54.000 -0.093 0.000 0.829 64 D CB -0.693 40.070 40.800 -0.062 0.000 0.961 64 D HN 0.666 nan 8.370 nan 0.000 0.460 65 Y N 1.305 121.532 120.300 -0.121 0.000 2.128 65 Y HA -0.228 4.321 4.550 -0.002 0.000 0.284 65 Y C 2.224 178.041 175.900 -0.138 0.000 1.154 65 Y CA 1.437 59.465 58.100 -0.120 0.000 1.149 65 Y CB -0.315 38.076 38.460 -0.114 0.000 0.976 65 Y HN -0.090 nan 8.280 nan 0.000 0.505 66 I N -1.157 119.425 120.570 0.021 0.000 2.142 66 I HA -0.342 3.827 4.170 -0.001 0.000 0.240 66 I C 2.261 178.314 176.117 -0.106 0.000 1.078 66 I CA 1.439 62.710 61.300 -0.048 0.000 1.343 66 I CB -0.663 37.342 38.000 0.007 0.000 1.046 66 I HN 0.084 nan 8.210 nan 0.000 0.405 67 V N 0.705 120.479 119.914 -0.233 0.000 2.282 67 V HA -0.282 3.837 4.120 -0.001 0.000 0.249 67 V C 2.536 178.373 176.094 -0.428 0.000 1.057 67 V CA 1.876 63.856 62.300 -0.534 0.000 1.032 67 V CB -0.727 30.544 31.823 -0.921 0.000 0.645 67 V HN 0.415 nan 8.190 nan 0.000 0.447 68 E N 0.076 120.073 120.200 -0.340 0.000 2.085 68 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 68 E C 2.240 178.712 176.600 -0.212 0.000 0.994 68 E CA 1.029 57.265 56.400 -0.273 0.000 0.801 68 E CB -0.369 29.175 29.700 -0.260 0.000 0.743 68 E HN 0.492 nan 8.360 nan 0.000 0.453 69 K N 0.445 120.697 120.400 -0.246 0.000 2.148 69 K HA 0.049 4.368 4.320 -0.001 0.000 0.204 69 K C 2.010 178.726 176.600 0.193 0.000 1.050 69 K CA 0.971 57.215 56.287 -0.073 0.000 0.942 69 K CB -0.237 32.152 32.500 -0.185 0.000 0.724 69 K HN 0.093 nan 8.250 nan 0.000 0.446 70 A N 1.365 124.318 122.820 0.222 0.000 1.968 70 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 70 A C 2.248 179.911 177.584 0.133 0.000 1.169 70 A CA 1.010 53.175 52.037 0.213 0.000 0.638 70 A CB -0.340 18.844 19.000 0.306 0.000 0.812 70 A HN 0.201 nan 8.150 nan 0.000 0.446 71 R N 0.036 120.582 120.500 0.076 0.000 2.083 71 R HA -0.102 4.237 4.340 -0.001 0.000 0.237 71 R C -0.821 175.531 176.300 0.087 0.000 1.137 71 R CA 1.789 57.962 56.100 0.121 0.000 0.951 71 R CB -0.996 29.315 30.300 0.018 0.000 0.851 71 R HN 0.435 nan 8.270 nan 0.000 0.434 72 P HA -0.076 nan 4.420 nan 0.000 0.234 72 P C 0.167 177.483 177.300 0.027 0.000 1.167 72 P CA 1.230 64.348 63.100 0.030 0.000 0.763 72 P CB 0.068 31.776 31.700 0.014 0.000 0.835 73 K N -1.707 118.706 120.400 0.022 0.000 2.355 73 K HA 0.166 4.485 4.320 -0.001 0.000 0.198 73 K C 1.047 177.648 176.600 0.002 0.000 1.039 73 K CA -0.188 56.095 56.287 -0.006 0.000 1.075 73 K CB 0.113 32.572 32.500 -0.067 0.000 0.870 73 K HN 0.088 nan 8.250 nan 0.000 0.540 95 S N 1.257 116.957 115.700 0.001 0.000 2.810 95 S HA 0.986 5.455 4.470 -0.001 0.000 0.315 95 S C -0.216 174.366 174.600 -0.030 0.000 1.138 95 S CA -0.754 57.412 58.200 -0.057 0.000 0.889 95 S CB 1.763 64.717 63.200 -0.410 0.000 1.236 95 S HN 1.355 nan 8.310 nan 0.000 0.548 96 T N -1.614 112.852 114.554 -0.147 0.000 2.893 96 T HA 0.857 5.206 4.350 -0.001 0.000 0.291 96 T C -0.172 174.417 174.700 -0.186 0.000 1.028 96 T CA -0.753 61.281 62.100 -0.109 0.000 0.995 96 T CB 1.606 70.451 68.868 -0.040 0.000 1.051 96 T HN 0.909 nan 8.240 nan 0.000 0.470 97 G N -0.424 108.305 108.800 -0.120 0.000 2.708 97 G HA2 0.748 4.707 3.960 -0.001 0.000 0.289 97 G HA3 0.748 4.707 3.960 -0.001 0.000 0.289 97 G C -1.252 173.592 174.900 -0.094 0.000 1.416 97 G CA -0.721 44.292 45.100 -0.144 0.000 0.829 97 G HN 0.965 nan 8.290 nan 0.000 0.480 98 T N -1.496 112.964 114.554 -0.157 0.000 2.786 98 T HA 0.537 4.886 4.350 -0.001 0.000 0.316 98 T C -2.184 172.367 174.700 -0.249 0.000 1.503 98 T CA -0.520 61.504 62.100 -0.127 0.000 1.019 98 T CB 1.059 69.826 68.868 -0.168 0.000 1.415 98 T HN 0.479 nan 8.240 nan 0.000 0.496 99 W N 1.358 122.527 121.300 -0.219 0.000 2.706 99 W HA 0.769 5.429 4.660 -0.001 0.000 0.346 99 W C -1.152 175.161 176.519 -0.344 0.000 1.071 99 W CA -0.735 56.512 57.345 -0.163 0.000 1.206 99 W CB 1.429 30.864 29.460 -0.040 0.000 1.413 99 W HN 0.449 nan 8.180 nan 0.000 0.542 100 F N 2.291 122.436 119.950 0.325 0.000 2.449 100 F HA 0.560 5.086 4.527 -0.002 0.000 0.342 100 F C 0.691 176.647 175.800 0.261 0.000 1.127 100 F CA -1.222 56.915 58.000 0.227 0.000 0.975 100 F CB 0.870 39.957 39.000 0.145 0.000 1.146 100 F HN 0.365 nan 8.300 nan 0.000 0.444 101 A N 4.029 127.053 122.820 0.341 0.000 2.567 101 A HA 0.070 4.389 4.320 -0.001 0.000 0.240 101 A C 0.572 178.288 177.584 0.219 0.000 1.053 101 A CA -0.363 51.809 52.037 0.225 0.000 0.755 101 A CB -0.110 18.975 19.000 0.141 0.000 0.978 101 A HN 0.816 nan 8.150 nan 0.000 0.507 102 K N 2.252 122.766 120.400 0.189 0.000 2.477 102 K HA 0.146 4.466 4.320 -0.001 0.000 0.275 102 K C 1.219 177.879 176.600 0.101 0.000 1.054 102 K CA 1.258 57.636 56.287 0.151 0.000 1.135 102 K CB -0.407 32.172 32.500 0.132 0.000 0.854 102 K HN 1.830 nan 8.250 nan 0.000 0.484 103 G N 3.140 111.989 108.800 0.081 0.000 2.162 103 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 103 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 103 G C 0.620 175.555 174.900 0.058 0.000 0.976 103 G CA 0.515 45.643 45.100 0.047 0.000 0.655 103 G HN 0.843 nan 8.290 nan 0.000 0.533 104 E N 0.020 120.280 120.200 0.099 0.000 2.204 104 E HA -0.065 4.285 4.350 -0.001 0.000 0.195 104 E C 0.473 177.127 176.600 0.090 0.000 0.990 104 E CA 1.119 57.590 56.400 0.118 0.000 0.821 104 E CB 0.113 29.939 29.700 0.211 0.000 0.750 104 E HN 0.562 nan 8.360 nan 0.000 0.477 105 D N -1.159 119.271 120.400 0.050 0.000 2.964 105 D HA 0.022 4.661 4.640 -0.001 0.000 0.234 105 D C 0.529 176.810 176.300 -0.031 0.000 1.223 105 D CA 0.063 54.077 54.000 0.023 0.000 0.889 105 D CB 1.853 42.652 40.800 -0.002 0.000 1.609 105 D HN -0.004 nan 8.370 nan 0.000 0.523 106 S N 2.078 117.753 115.700 -0.042 0.000 2.383 106 S HA -0.109 4.360 4.470 -0.001 0.000 0.227 106 S C 2.035 176.548 174.600 -0.146 0.000 1.026 106 S CA 1.025 59.180 58.200 -0.075 0.000 0.981 106 S CB -0.426 62.737 63.200 -0.061 0.000 0.818 106 S HN 0.354 nan 8.310 nan 0.000 0.472 107 V N 2.518 122.278 119.914 -0.256 0.000 2.255 107 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 107 V C 2.468 178.390 176.094 -0.288 0.000 1.051 107 V CA 2.112 64.161 62.300 -0.419 0.000 1.018 107 V CB -0.761 30.441 31.823 -1.034 0.000 0.641 107 V HN 0.490 nan 8.190 nan 0.000 0.445 108 I N -0.201 120.236 120.570 -0.221 0.000 2.394 108 I HA -0.194 3.975 4.170 -0.001 0.000 0.251 108 I C 2.519 178.580 176.117 -0.093 0.000 1.136 108 I CA 1.320 62.529 61.300 -0.152 0.000 1.425 108 I CB -0.364 37.526 38.000 -0.185 0.000 1.079 108 I HN 0.235 nan 8.210 nan 0.000 0.425 109 S N 0.380 116.033 115.700 -0.078 0.000 2.383 109 S HA -0.232 4.237 4.470 -0.001 0.000 0.229 109 S C 2.016 176.584 174.600 -0.054 0.000 1.030 109 S CA 1.326 59.498 58.200 -0.046 0.000 1.002 109 S CB -0.205 62.973 63.200 -0.038 0.000 0.829 109 S HN 0.366 nan 8.310 nan 0.000 0.467 110 K N 0.776 121.127 120.400 -0.082 0.000 2.097 110 K HA 0.021 4.341 4.320 -0.001 0.000 0.205 110 K C 1.884 178.434 176.600 -0.082 0.000 1.050 110 K CA 1.075 57.313 56.287 -0.081 0.000 0.938 110 K CB -0.185 32.251 32.500 -0.106 0.000 0.718 110 K HN 0.316 nan 8.250 nan 0.000 0.442 111 I N 0.881 121.391 120.570 -0.100 0.000 2.394 111 I HA -0.222 3.947 4.170 -0.001 0.000 0.251 111 I C 1.947 178.057 176.117 -0.011 0.000 1.136 111 I CA 1.169 62.407 61.300 -0.103 0.000 1.425 111 I CB -0.106 37.834 38.000 -0.099 0.000 1.079 111 I HN 0.230 nan 8.210 nan 0.000 0.425 112 E N 0.911 121.112 120.200 0.003 0.000 2.072 112 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 112 E C 2.118 178.736 176.600 0.030 0.000 0.985 112 E CA 1.059 57.487 56.400 0.047 0.000 0.801 112 E CB 0.014 29.735 29.700 0.035 0.000 0.750 112 E HN 0.421 nan 8.360 nan 0.000 0.452 113 K N 0.553 120.953 120.400 0.001 0.000 2.097 113 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 113 K C 2.227 178.876 176.600 0.081 0.000 1.049 113 K CA 0.814 57.112 56.287 0.018 0.000 0.933 113 K CB -0.085 32.423 32.500 0.012 0.000 0.717 113 K HN -0.034 nan 8.250 nan 0.000 0.442 114 R N 0.895 121.426 120.500 0.051 0.000 2.081 114 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 114 R C 2.025 178.468 176.300 0.238 0.000 1.131 114 R CA 1.243 57.383 56.100 0.065 0.000 0.960 114 R CB -0.137 30.060 30.300 -0.172 0.000 0.856 114 R HN -0.008 nan 8.270 nan 0.000 0.436 115 V N 0.824 120.906 119.914 0.279 0.000 2.358 115 V HA -0.194 3.926 4.120 -0.001 0.000 0.246 115 V C 2.432 178.704 176.094 0.296 0.000 1.047 115 V CA 1.855 64.344 62.300 0.315 0.000 1.035 115 V CB -0.597 31.373 31.823 0.245 0.000 0.658 115 V HN 0.531 nan 8.190 nan 0.000 0.452 116 A N -0.939 122.048 122.820 0.279 0.000 1.930 116 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 116 A C 2.179 180.045 177.584 0.471 0.000 1.175 116 A CA 1.770 53.961 52.037 0.255 0.000 0.627 116 A CB -0.371 18.534 19.000 -0.159 0.000 0.815 116 A HN 0.627 nan 8.150 nan 0.000 0.443 117 Q N -1.093 118.951 119.800 0.407 0.000 2.137 117 Q HA -0.033 4.306 4.340 -0.001 0.000 0.198 117 Q C 2.142 178.273 176.000 0.219 0.000 0.960 117 Q CA 1.237 57.236 55.803 0.328 0.000 0.847 117 Q CB -0.257 28.616 28.738 0.224 0.000 0.915 117 Q HN 0.497 nan 8.270 nan 0.000 0.448 118 V N 1.103 121.157 119.914 0.234 0.000 2.427 118 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 118 V C 2.193 178.352 176.094 0.109 0.000 1.051 118 V CA 2.345 64.757 62.300 0.187 0.000 1.048 118 V CB -0.432 31.532 31.823 0.235 0.000 0.666 118 V HN 0.607 nan 8.190 nan 0.000 0.456 119 T N -2.789 111.840 114.554 0.125 0.000 3.088 119 T HA 0.029 4.379 4.350 -0.001 0.000 0.259 119 T C 1.143 175.955 174.700 0.186 0.000 1.122 119 T CA 0.689 62.850 62.100 0.101 0.000 1.095 119 T CB -0.401 68.504 68.868 0.061 0.000 0.930 119 T HN 0.548 nan 8.240 nan 0.000 0.508 120 M N -0.137 119.618 119.600 0.258 0.000 2.576 120 M HA -0.137 4.342 4.480 -0.001 0.000 0.200 120 M C -0.806 175.792 176.300 0.496 0.000 0.487 120 M CA 0.523 56.008 55.300 0.308 0.000 0.553 120 M CB -2.084 30.585 32.600 0.115 0.000 2.042 120 M HN 0.410 nan 8.290 nan 0.000 0.758 121 I N 0.151 121.021 120.570 0.500 0.000 2.406 121 I HA 0.443 4.612 4.170 -0.001 0.000 0.290 121 I C -2.008 174.157 176.117 0.080 0.000 0.999 121 I CA -2.207 59.299 61.300 0.343 0.000 1.124 121 I CB 1.898 40.050 38.000 0.252 0.000 1.289 121 I HN -0.204 nan 8.210 nan 0.000 0.441 122 P HA 0.087 nan 4.420 nan 0.000 0.268 122 P C 0.782 177.789 177.300 -0.488 0.000 1.208 122 P CA -0.121 62.524 63.100 -0.758 0.000 0.777 122 P CB 0.714 32.187 31.700 -0.378 0.000 0.875 123 L N 1.565 122.391 121.223 -0.663 0.000 2.187 123 L HA -0.204 4.135 4.340 -0.001 0.000 0.213 123 L C 2.301 179.036 176.870 -0.225 0.000 1.100 123 L CA 1.384 55.853 54.840 -0.617 0.000 0.765 123 L CB -0.795 40.997 42.059 -0.445 0.000 0.904 123 L HN 0.512 nan 8.230 nan 0.000 0.437 124 E N -0.176 119.941 120.200 -0.139 0.000 2.265 124 E HA -0.230 4.119 4.350 -0.001 0.000 0.196 124 E C 1.118 177.747 176.600 0.048 0.000 0.996 124 E CA 1.307 57.686 56.400 -0.035 0.000 0.832 124 E CB -0.611 29.068 29.700 -0.036 0.000 0.756 124 E HN 0.499 nan 8.360 nan 0.000 0.491 125 N N 0.299 119.071 118.700 0.118 0.000 2.515 125 N HA -0.005 4.734 4.740 -0.001 0.000 0.185 125 N C -0.112 175.604 175.510 0.344 0.000 1.109 125 N CA 0.395 53.580 53.050 0.226 0.000 0.903 125 N CB -0.105 38.524 38.487 0.235 0.000 0.969 125 N HN 0.399 nan 8.380 nan 0.000 0.450 126 H N 0.433 119.563 119.070 0.099 0.000 2.467 126 H HA 0.219 4.774 4.556 -0.002 0.000 0.331 126 H C 0.105 175.539 175.328 0.177 0.000 1.120 126 H CA -0.601 55.536 56.048 0.148 0.000 1.270 126 H CB 1.397 31.207 29.762 0.080 0.000 1.466 126 H HN 0.152 nan 8.280 nan 0.000 0.504 127 E N 1.353 121.776 120.200 0.371 0.000 2.385 127 E HA 0.170 4.519 4.350 -0.001 0.000 0.254 127 E C 0.770 177.587 176.600 0.362 0.000 1.228 127 E CA -0.739 55.873 56.400 0.354 0.000 0.956 127 E CB 0.797 30.798 29.700 0.502 0.000 1.116 127 E HN 0.650 nan 8.360 nan 0.000 0.507 128 G N -0.032 109.021 108.800 0.422 0.000 2.468 128 G HA2 0.252 4.211 3.960 -0.001 0.000 0.264 128 G HA3 0.252 4.211 3.960 -0.001 0.000 0.264 128 G C -0.883 174.297 174.900 0.465 0.000 1.460 128 G CA -0.404 44.969 45.100 0.455 0.000 1.060 128 G HN 0.197 nan 8.290 nan 0.000 0.543 129 L N -0.420 121.044 121.223 0.402 0.000 2.313 129 L HA 0.411 4.750 4.340 -0.001 0.000 0.283 129 L C 0.005 176.813 176.870 -0.103 0.000 1.013 129 L CA -0.475 54.447 54.840 0.136 0.000 0.816 129 L CB 1.739 43.906 42.059 0.179 0.000 1.236 129 L HN 0.584 nan 8.230 nan 0.000 0.419 130 Q N 3.995 123.414 119.800 -0.635 0.000 2.290 130 Q HA 0.570 4.909 4.340 -0.001 0.000 0.259 130 Q C -1.743 173.936 176.000 -0.535 0.000 0.941 130 Q CA -0.647 54.476 55.803 -1.133 0.000 0.912 130 Q CB 1.688 29.443 28.738 -1.638 0.000 1.244 130 Q HN 0.545 nan 8.270 nan 0.000 0.441 131 V N 5.949 125.646 119.914 -0.363 0.000 2.417 131 V HA 0.456 4.575 4.120 -0.001 0.000 0.291 131 V C -0.219 175.767 176.094 -0.180 0.000 1.024 131 V CA -0.605 61.619 62.300 -0.125 0.000 0.861 131 V CB 1.489 33.372 31.823 0.101 0.000 0.985 131 V HN 0.758 nan 8.190 nan 0.000 0.436 132 L N 4.421 125.535 121.223 -0.182 0.000 2.342 132 L HA 0.630 4.969 4.340 -0.001 0.000 0.271 132 L C -0.413 176.195 176.870 -0.437 0.000 1.008 132 L CA -0.609 54.017 54.840 -0.356 0.000 0.818 132 L CB 1.983 43.753 42.059 -0.482 0.000 1.296 132 L HN 0.690 nan 8.230 nan 0.000 0.427 133 H N 1.736 120.289 119.070 -0.862 0.000 2.609 133 H HA 0.412 4.967 4.556 -0.002 0.000 0.344 133 H C -1.662 173.051 175.328 -1.025 0.000 1.040 133 H CA -0.583 54.727 56.048 -1.230 0.000 1.216 133 H CB 1.591 30.242 29.762 -1.851 0.000 1.529 133 H HN 0.429 nan 8.280 nan 0.000 0.519 134 Y N 2.582 122.402 120.300 -0.801 0.000 2.453 134 Y HA 0.262 4.811 4.550 -0.002 0.000 0.326 134 Y C 0.015 175.386 175.900 -0.881 0.000 1.186 134 Y CA -0.401 57.306 58.100 -0.655 0.000 1.200 134 Y CB 1.383 39.693 38.460 -0.251 0.000 1.247 134 Y HN 0.706 nan 8.280 nan 0.000 0.482 148 H N -0.658 118.484 119.070 0.120 0.000 2.547 148 H HA 0.157 4.712 4.556 -0.001 0.000 0.266 148 H C -0.427 174.957 175.328 0.093 0.000 0.988 148 H CA 0.105 56.205 56.048 0.086 0.000 1.147 148 H CB 0.204 29.991 29.762 0.043 0.000 1.365 148 H HN 0.420 nan 8.280 nan 0.000 0.589 149 D N 2.263 122.664 120.400 0.002 0.000 2.440 149 D HA 0.150 4.789 4.640 -0.001 0.000 0.239 149 D C -1.796 174.532 176.300 0.045 0.000 1.084 149 D CA -2.405 51.605 54.000 0.016 0.000 0.843 149 D CB 2.402 43.183 40.800 -0.032 0.000 1.097 149 D HN 0.002 nan 8.370 nan 0.000 0.531 150 P HA -0.090 nan 4.420 nan 0.000 0.229 150 P C 1.433 178.710 177.300 -0.039 0.000 1.160 150 P CA 0.438 63.552 63.100 0.024 0.000 0.777 150 P CB 0.046 31.769 31.700 0.038 0.000 0.814 151 V N -3.034 116.855 119.914 -0.042 0.000 3.383 151 V HA -0.023 4.096 4.120 -0.001 0.000 0.272 151 V C 1.474 177.491 176.094 -0.129 0.000 1.181 151 V CA 1.483 63.743 62.300 -0.066 0.000 1.171 151 V CB -1.689 30.108 31.823 -0.042 0.000 0.800 151 V HN -0.064 nan 8.190 nan 0.000 0.515 152 N N 1.346 119.929 118.700 -0.196 0.000 2.422 152 N HA 0.297 5.036 4.740 -0.001 0.000 0.181 152 N C 0.725 175.776 175.510 -0.764 0.000 1.080 152 N CA 0.917 53.742 53.050 -0.375 0.000 0.893 152 N CB 0.259 38.603 38.487 -0.237 0.000 0.973 152 N HN 0.686 nan 8.380 nan 0.000 0.456 153 A N 0.325 122.775 122.820 -0.618 0.000 2.252 153 A HA 0.690 5.009 4.320 -0.001 0.000 0.309 153 A C 0.811 178.271 177.584 -0.206 0.000 1.285 153 A CA -0.477 51.259 52.037 -0.501 0.000 0.900 153 A CB 0.224 19.070 19.000 -0.257 0.000 1.157 153 A HN 0.159 nan 8.150 nan 0.000 0.536 154 G N 1.886 110.597 108.800 -0.148 0.000 2.557 154 G HA2 0.541 4.500 3.960 -0.001 0.000 0.302 154 G HA3 0.541 4.500 3.960 -0.001 0.000 0.302 154 G C -1.713 173.134 174.900 -0.088 0.000 1.311 154 G CA -1.351 43.682 45.100 -0.111 0.000 1.030 154 G HN 0.378 nan 8.290 nan 0.000 0.509 155 P HA -0.024 nan 4.420 nan 0.000 0.217 155 P C 1.249 178.480 177.300 -0.114 0.000 1.150 155 P CA 1.045 64.100 63.100 -0.075 0.000 0.832 155 P CB 0.289 31.949 31.700 -0.067 0.000 0.787 156 E N -1.636 118.446 120.200 -0.196 0.000 2.204 156 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 156 E C 1.674 178.089 176.600 -0.309 0.000 0.989 156 E CA 0.953 57.195 56.400 -0.264 0.000 0.824 156 E CB -0.795 28.701 29.700 -0.341 0.000 0.756 156 E HN 0.438 nan 8.360 nan 0.000 0.477 157 H N -0.962 118.032 119.070 -0.127 0.000 2.539 157 H HA 0.256 4.811 4.556 -0.000 0.000 0.267 157 H C 1.074 176.209 175.328 -0.322 0.000 0.982 157 H CA 0.807 56.730 56.048 -0.208 0.000 1.146 157 H CB 0.435 30.117 29.762 -0.134 0.000 1.382 157 H HN 0.248 nan 8.280 nan 0.000 0.577 158 G N 0.572 109.329 108.800 -0.073 0.000 2.171 158 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.238 158 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.238 158 G C 0.890 175.859 174.900 0.115 0.000 1.039 158 G CA 0.496 45.589 45.100 -0.012 0.000 0.759 158 G HN 0.870 nan 8.290 nan 0.000 0.501 159 G N -0.994 107.863 108.800 0.095 0.000 2.641 159 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.254 159 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.254 159 G C 0.168 175.203 174.900 0.224 0.000 1.315 159 G CA 0.326 45.492 45.100 0.110 0.000 0.907 159 G HN 1.146 nan 8.290 nan 0.000 0.572 160 Q N 0.523 120.407 119.800 0.140 0.000 2.386 160 Q HA 0.163 4.503 4.340 -0.001 0.000 0.282 160 Q C 1.156 177.186 176.000 0.050 0.000 1.050 160 Q CA 0.333 56.209 55.803 0.122 0.000 0.918 160 Q CB 0.325 29.116 28.738 0.088 0.000 1.266 160 Q HN 0.516 nan 8.270 nan 0.000 0.423 161 R N 0.717 121.140 120.500 -0.128 0.000 2.489 161 R HA 0.036 4.376 4.340 -0.001 0.000 0.287 161 R C 0.989 177.216 176.300 -0.122 0.000 1.053 161 R CA -0.125 55.755 56.100 -0.367 0.000 1.036 161 R CB 0.577 30.626 30.300 -0.418 0.000 0.966 161 R HN 0.434 nan 8.270 nan 0.000 0.432 162 V N 3.807 123.661 119.914 -0.101 0.000 2.908 162 V HA 0.153 4.272 4.120 -0.001 0.000 0.240 162 V C -0.115 175.925 176.094 -0.090 0.000 1.117 162 V CA 0.684 62.985 62.300 0.003 0.000 1.133 162 V CB 1.128 33.005 31.823 0.089 0.000 0.857 162 V HN 0.376 nan 8.190 nan 0.000 0.478 163 V N 0.789 120.577 119.914 -0.210 0.000 2.588 163 V HA 0.508 4.628 4.120 -0.001 0.000 0.304 163 V C -0.344 175.526 176.094 -0.373 0.000 1.042 163 V CA -0.334 61.720 62.300 -0.411 0.000 0.877 163 V CB 1.792 33.320 31.823 -0.492 0.000 0.996 163 V HN 0.357 nan 8.190 nan 0.000 0.425 164 T N 5.880 120.058 114.554 -0.627 0.000 2.779 164 T HA 0.577 4.926 4.350 -0.001 0.000 0.280 164 T C -0.399 173.861 174.700 -0.734 0.000 0.987 164 T CA -0.231 61.470 62.100 -0.665 0.000 0.966 164 T CB 1.102 69.382 68.868 -0.981 0.000 0.933 164 T HN 0.634 nan 8.240 nan 0.000 0.442 165 M N 5.135 124.400 119.600 -0.557 0.000 2.078 165 M HA 0.546 5.025 4.480 -0.001 0.000 0.320 165 M C -1.797 174.227 176.300 -0.460 0.000 0.969 165 M CA -0.540 54.468 55.300 -0.487 0.000 0.929 165 M CB 0.462 32.794 32.600 -0.447 0.000 1.504 165 M HN 0.469 nan 8.290 nan 0.000 0.419 166 L N 6.106 127.081 121.223 -0.412 0.000 2.264 166 L HA 0.528 4.867 4.340 -0.001 0.000 0.289 166 L C -0.885 175.654 176.870 -0.552 0.000 1.044 166 L CA -0.103 54.476 54.840 -0.435 0.000 0.807 166 L CB 1.262 43.109 42.059 -0.352 0.000 1.192 166 L HN 0.815 nan 8.230 nan 0.000 0.425 167 M N 4.197 123.524 119.600 -0.454 0.000 2.066 167 M HA 0.328 4.807 4.480 -0.001 0.000 0.340 167 M C -1.318 174.805 176.300 -0.295 0.000 1.053 167 M CA -0.525 54.576 55.300 -0.333 0.000 0.983 167 M CB 1.024 33.545 32.600 -0.131 0.000 1.520 167 M HN 0.257 nan 8.290 nan 0.000 0.428 168 Y N 4.008 124.340 120.300 0.054 0.000 2.486 168 Y HA 0.136 4.685 4.550 -0.001 0.000 0.348 168 Y C 0.872 176.826 175.900 0.091 0.000 1.000 168 Y CA -0.180 57.971 58.100 0.084 0.000 1.253 168 Y CB 0.051 38.556 38.460 0.075 0.000 1.140 168 Y HN 0.661 nan 8.280 nan 0.000 0.526 169 L N 1.881 123.250 121.223 0.244 0.000 2.446 169 L HA 0.072 4.411 4.340 -0.001 0.000 0.219 169 L C 0.823 177.778 176.870 0.141 0.000 1.116 169 L CA 0.466 55.403 54.840 0.162 0.000 0.844 169 L CB -0.163 41.980 42.059 0.140 0.000 0.970 169 L HN 0.650 nan 8.230 nan 0.000 0.457 170 T N -4.378 110.303 114.554 0.212 0.000 2.906 170 T HA 0.404 4.753 4.350 -0.001 0.000 0.295 170 T C -0.180 174.601 174.700 0.136 0.000 1.075 170 T CA -0.616 61.578 62.100 0.158 0.000 1.005 170 T CB 2.041 71.031 68.868 0.204 0.000 1.136 170 T HN -0.232 nan 8.240 nan 0.000 0.498 171 T N 1.849 116.451 114.554 0.079 0.000 2.817 171 T HA 0.508 4.857 4.350 -0.001 0.000 0.293 171 T C -0.179 174.541 174.700 0.033 0.000 0.964 171 T CA -0.457 61.663 62.100 0.033 0.000 1.085 171 T CB 0.779 69.652 68.868 0.009 0.000 0.921 171 T HN 0.585 nan 8.240 nan 0.000 0.502 172 V N 4.633 124.545 119.914 -0.003 0.000 2.328 172 V HA 0.188 4.307 4.120 -0.001 0.000 0.278 172 V C 1.300 177.369 176.094 -0.042 0.000 1.021 172 V CA -0.402 61.894 62.300 -0.007 0.000 0.838 172 V CB 1.102 32.917 31.823 -0.014 0.000 0.999 172 V HN 0.928 nan 8.190 nan 0.000 0.447 173 E N 3.014 123.196 120.200 -0.031 0.000 2.007 173 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 173 E C 0.263 176.821 176.600 -0.069 0.000 0.999 173 E CA 1.213 57.583 56.400 -0.050 0.000 0.811 173 E CB 0.300 29.980 29.700 -0.034 0.000 0.762 173 E HN 0.732 nan 8.360 nan 0.000 0.450 174 E N -0.984 119.187 120.200 -0.048 0.000 2.195 174 E HA 0.445 4.794 4.350 -0.001 0.000 0.271 174 E C -0.050 176.530 176.600 -0.034 0.000 0.923 174 E CA -0.178 56.193 56.400 -0.049 0.000 0.790 174 E CB 1.967 31.644 29.700 -0.037 0.000 1.155 174 E HN 0.329 nan 8.360 nan 0.000 0.402 175 G N 1.149 109.931 108.800 -0.029 0.000 2.645 175 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.239 175 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.239 175 G C 0.782 175.663 174.900 -0.032 0.000 1.331 175 G CA -0.090 45.000 45.100 -0.017 0.000 0.890 175 G HN 1.350 nan 8.290 nan 0.000 0.572 176 G N -1.273 107.494 108.800 -0.054 0.000 2.186 176 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.266 176 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.266 176 G C 0.308 175.162 174.900 -0.077 0.000 0.982 176 G CA 1.778 46.818 45.100 -0.100 0.000 0.670 176 G HN 1.511 nan 8.290 nan 0.000 0.533 177 E N 1.205 121.394 120.200 -0.017 0.000 2.414 177 E HA 0.403 4.752 4.350 -0.001 0.000 0.263 177 E C 0.855 177.471 176.600 0.028 0.000 1.000 177 E CA 0.582 57.005 56.400 0.038 0.000 0.914 177 E CB 0.404 30.203 29.700 0.165 0.000 0.948 177 E HN 0.204 nan 8.360 nan 0.000 0.444 178 T N 2.126 116.728 114.554 0.080 0.000 2.888 178 T HA 0.223 4.572 4.350 -0.001 0.000 0.301 178 T C -0.342 174.382 174.700 0.040 0.000 1.001 178 T CA -0.401 61.763 62.100 0.106 0.000 1.147 178 T CB 0.605 69.603 68.868 0.215 0.000 0.931 178 T HN 0.207 nan 8.240 nan 0.000 0.541 179 V N 5.066 124.986 119.914 0.010 0.000 2.680 179 V HA 0.636 4.755 4.120 -0.001 0.000 0.309 179 V C -1.342 174.714 176.094 -0.063 0.000 1.052 179 V CA -0.955 61.314 62.300 -0.050 0.000 0.908 179 V CB 1.592 33.380 31.823 -0.058 0.000 1.001 179 V HN 0.749 nan 8.190 nan 0.000 0.431 180 L N 8.068 129.221 121.223 -0.118 0.000 2.457 180 L HA 0.479 4.819 4.340 -0.001 0.000 0.252 180 L C -1.905 174.893 176.870 -0.119 0.000 1.132 180 L CA -1.072 53.689 54.840 -0.132 0.000 0.938 180 L CB 1.412 43.337 42.059 -0.223 0.000 1.246 180 L HN 0.419 nan 8.230 nan 0.000 0.476 181 P HA -0.129 nan 4.420 nan 0.000 0.216 181 P C 0.770 178.024 177.300 -0.076 0.000 1.150 181 P CA 1.260 64.310 63.100 -0.083 0.000 0.843 181 P CB 0.221 31.881 31.700 -0.067 0.000 0.787 182 N N -0.890 117.770 118.700 -0.067 0.000 2.521 182 N HA 0.068 4.807 4.740 -0.001 0.000 0.188 182 N C 0.641 176.118 175.510 -0.055 0.000 1.146 182 N CA 0.170 53.190 53.050 -0.051 0.000 0.893 182 N CB -0.722 37.745 38.487 -0.033 0.000 0.975 182 N HN 0.090 nan 8.380 nan 0.000 0.451 183 A N 0.834 123.605 122.820 -0.082 0.000 2.507 183 A HA -0.027 4.292 4.320 -0.001 0.000 0.235 183 A C 1.375 178.919 177.584 -0.066 0.000 1.070 183 A CA -0.103 51.883 52.037 -0.085 0.000 0.768 183 A CB 0.327 19.251 19.000 -0.127 0.000 1.011 183 A HN 0.272 nan 8.150 nan 0.000 0.502 184 E N 0.231 120.404 120.200 -0.045 0.000 2.049 184 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 184 E C 0.355 176.924 176.600 -0.050 0.000 1.007 184 E CA 1.496 57.877 56.400 -0.030 0.000 0.809 184 E CB 0.025 29.724 29.700 -0.002 0.000 0.749 184 E HN 0.771 nan 8.360 nan 0.000 0.450 185 Q N 0.073 119.828 119.800 -0.074 0.000 2.337 185 Q HA 0.347 4.686 4.340 -0.001 0.000 0.266 185 Q C -1.100 174.817 176.000 -0.139 0.000 1.023 185 Q CA -0.457 55.292 55.803 -0.091 0.000 0.829 185 Q CB 2.232 30.921 28.738 -0.082 0.000 1.306 185 Q HN -0.079 nan 8.270 nan 0.000 0.449 186 K N 0.725 121.036 120.400 -0.150 0.000 2.156 186 K HA 0.463 4.782 4.320 -0.001 0.000 0.250 186 K C -0.230 176.203 176.600 -0.279 0.000 0.955 186 K CA -0.842 55.315 56.287 -0.216 0.000 0.855 186 K CB 1.557 33.954 32.500 -0.172 0.000 1.101 186 K HN 0.440 nan 8.250 nan 0.000 0.434 187 V N -0.793 118.833 119.914 -0.482 0.000 2.811 187 V HA 0.342 4.461 4.120 -0.001 0.000 0.302 187 V C 0.153 176.006 176.094 -0.402 0.000 1.063 187 V CA -0.162 61.733 62.300 -0.675 0.000 1.088 187 V CB 0.672 31.409 31.823 -1.810 0.000 0.982 187 V HN 0.993 nan 8.190 nan 0.000 0.485 188 T N 0.419 114.881 114.554 -0.153 0.000 2.716 188 T HA 0.876 5.225 4.350 -0.001 0.000 0.286 188 T C 0.497 175.300 174.700 0.172 0.000 1.052 188 T CA -0.031 62.072 62.100 0.005 0.000 1.024 188 T CB 1.038 69.900 68.868 -0.010 0.000 1.349 188 T HN 2.533 nan 8.240 nan 0.000 0.525 189 G N 0.949 109.827 108.800 0.130 0.000 2.697 189 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.240 189 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.240 189 G C -0.782 174.219 174.900 0.169 0.000 1.346 189 G CA 0.002 45.181 45.100 0.131 0.000 0.887 189 G HN 1.076 nan 8.290 nan 0.000 0.569 190 D N 0.414 120.867 120.400 0.087 0.000 2.352 190 D HA 0.438 5.077 4.640 -0.001 0.000 0.238 190 D C 1.644 177.911 176.300 -0.055 0.000 1.286 190 D CA 1.646 55.662 54.000 0.026 0.000 0.923 190 D CB -0.361 40.429 40.800 -0.016 0.000 1.146 190 D HN 2.027 nan 8.370 nan 0.000 0.471 191 G N -1.330 107.381 108.800 -0.149 0.000 2.155 191 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.257 191 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.257 191 G C -0.575 173.946 174.900 -0.633 0.000 0.983 191 G CA 0.143 45.015 45.100 -0.380 0.000 0.676 191 G HN 0.380 nan 8.290 nan 0.000 0.528 192 W N 0.981 122.264 121.300 -0.028 0.000 2.739 192 W HA 0.632 5.291 4.660 -0.001 0.000 0.331 192 W C 0.789 177.289 176.519 -0.031 0.000 1.049 192 W CA -0.484 56.841 57.345 -0.034 0.000 1.234 192 W CB 1.366 30.806 29.460 -0.034 0.000 1.404 192 W HN 0.450 nan 8.180 nan 0.000 0.477 193 S N 1.076 116.895 115.700 0.199 0.000 2.573 193 S HA 0.023 4.492 4.470 -0.001 0.000 0.277 193 S C 1.044 175.708 174.600 0.108 0.000 1.346 193 S CA -0.330 57.934 58.200 0.106 0.000 1.034 193 S CB 1.192 64.430 63.200 0.063 0.000 0.879 193 S HN 0.616 nan 8.310 nan 0.000 0.528 194 E N 0.294 120.530 120.200 0.060 0.000 2.086 194 E HA -0.221 4.128 4.350 -0.001 0.000 0.200 194 E C 2.237 178.849 176.600 0.021 0.000 1.012 194 E CA 1.574 57.997 56.400 0.037 0.000 0.812 194 E CB -0.814 28.898 29.700 0.019 0.000 0.743 194 E HN 0.843 nan 8.360 nan 0.000 0.453 195 c N 1.136 119.746 118.600 0.017 0.000 2.367 195 c HA -0.241 4.328 4.570 -0.001 0.000 0.276 195 c C 3.016 177.102 174.090 -0.006 0.000 1.195 195 c CA 1.840 58.169 56.329 0.001 0.000 1.756 195 c CB -1.128 41.383 42.510 0.001 0.000 2.046 195 c HN 0.528 nan 8.230 nan 0.000 0.453 196 A N -0.158 122.682 122.820 0.032 0.000 1.940 196 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 196 A C 2.158 179.671 177.584 -0.118 0.000 1.176 196 A CA 1.897 53.939 52.037 0.008 0.000 0.631 196 A CB -0.689 18.443 19.000 0.220 0.000 0.814 196 A HN 0.808 nan 8.150 nan 0.000 0.446 197 K N -0.723 119.639 120.400 -0.064 0.000 2.574 197 K HA -0.027 4.292 4.320 -0.001 0.000 0.193 197 K C 1.714 178.242 176.600 -0.120 0.000 1.035 197 K CA 0.521 56.737 56.287 -0.119 0.000 0.982 197 K CB -0.094 32.386 32.500 -0.033 0.000 0.795 197 K HN 0.402 nan 8.250 nan 0.000 0.491 198 R N -0.319 120.119 120.500 -0.103 0.000 2.276 198 R HA 0.032 4.371 4.340 -0.001 0.000 0.196 198 R C 0.930 177.163 176.300 -0.112 0.000 0.961 198 R CA 0.370 56.416 56.100 -0.089 0.000 1.024 198 R CB 0.598 30.859 30.300 -0.065 0.000 0.940 198 R HN 0.168 nan 8.270 nan 0.000 0.480 199 G N -0.346 108.361 108.800 -0.156 0.000 2.846 199 G HA2 0.286 4.245 3.960 -0.001 0.000 0.299 199 G HA3 0.286 4.245 3.960 -0.001 0.000 0.299 199 G C -1.848 172.902 174.900 -0.250 0.000 1.242 199 G CA -0.821 44.176 45.100 -0.170 0.000 0.800 199 G HN 0.013 nan 8.290 nan 0.000 0.538 200 L N 0.975 122.055 121.223 -0.238 0.000 2.416 200 L HA 0.707 5.046 4.340 -0.001 0.000 0.272 200 L C 0.472 177.160 176.870 -0.302 0.000 1.161 200 L CA 0.217 54.879 54.840 -0.296 0.000 0.845 200 L CB 0.688 42.609 42.059 -0.230 0.000 1.119 200 L HN 0.962 nan 8.230 nan 0.000 0.464 201 A N 4.540 127.101 122.820 -0.432 0.000 2.423 201 A HA 0.855 5.174 4.320 -0.001 0.000 0.304 201 A C -1.435 176.108 177.584 -0.068 0.000 1.104 201 A CA -0.611 51.263 52.037 -0.272 0.000 0.757 201 A CB 1.825 20.634 19.000 -0.318 0.000 1.313 201 A HN 0.515 nan 8.150 nan 0.000 0.423 202 V N 1.705 121.690 119.914 0.118 0.000 2.588 202 V HA 0.321 4.440 4.120 -0.001 0.000 0.304 202 V C -0.240 175.924 176.094 0.118 0.000 1.042 202 V CA -0.843 61.564 62.300 0.177 0.000 0.877 202 V CB 1.993 33.904 31.823 0.145 0.000 0.996 202 V HN 0.882 nan 8.190 nan 0.000 0.425 203 K N 4.788 125.224 120.400 0.060 0.000 2.322 203 K HA 0.287 4.606 4.320 -0.001 0.000 0.283 203 K C -2.495 173.837 176.600 -0.448 0.000 1.042 203 K CA -1.467 54.734 56.287 -0.145 0.000 0.958 203 K CB 0.990 33.382 32.500 -0.181 0.000 0.984 203 K HN 0.351 nan 8.250 nan 0.000 0.473 204 P HA 0.116 nan 4.420 nan 0.000 0.268 204 P C -0.719 176.358 177.300 -0.371 0.000 1.282 204 P CA 0.221 62.799 63.100 -0.870 0.000 0.880 204 P CB 0.099 31.586 31.700 -0.355 0.000 0.971 205 I N 2.818 123.208 120.570 -0.300 0.000 2.354 205 I HA 0.234 4.403 4.170 -0.001 0.000 0.292 205 I C 0.936 177.095 176.117 0.070 0.000 0.989 205 I CA -1.033 60.230 61.300 -0.062 0.000 1.188 205 I CB 1.280 39.260 38.000 -0.033 0.000 1.342 205 I HN 0.118 nan 8.210 nan 0.000 0.457 206 K N 5.013 125.462 120.400 0.081 0.000 2.473 206 K HA 0.042 4.361 4.320 -0.001 0.000 0.277 206 K C 1.071 177.748 176.600 0.128 0.000 1.052 206 K CA 1.396 57.752 56.287 0.115 0.000 1.114 206 K CB -0.051 32.493 32.500 0.073 0.000 0.869 206 K HN 0.970 nan 8.250 nan 0.000 0.481 207 G N 3.345 112.241 108.800 0.159 0.000 2.254 207 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.225 207 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.225 207 G C -0.167 174.851 174.900 0.197 0.000 1.003 207 G CA 0.058 45.246 45.100 0.147 0.000 0.622 207 G HN 0.692 nan 8.290 nan 0.000 0.507 208 D N 1.237 121.783 120.400 0.243 0.000 2.368 208 D HA 0.604 5.243 4.640 -0.001 0.000 0.240 208 D C 0.576 177.020 176.300 0.239 0.000 1.169 208 D CA 1.217 55.381 54.000 0.273 0.000 0.906 208 D CB 1.283 42.265 40.800 0.304 0.000 1.187 208 D HN 0.970 nan 8.370 nan 0.000 0.435 209 A N 1.195 124.073 122.820 0.097 0.000 2.393 209 A HA 0.511 4.830 4.320 -0.001 0.000 0.306 209 A C -1.235 176.297 177.584 -0.087 0.000 1.050 209 A CA -0.681 51.274 52.037 -0.137 0.000 0.724 209 A CB 1.176 19.914 19.000 -0.436 0.000 1.248 209 A HN 0.392 nan 8.150 nan 0.000 0.424 210 L N 2.743 123.902 121.223 -0.106 0.000 2.289 210 L HA 0.754 5.094 4.340 -0.001 0.000 0.285 210 L C -0.243 176.584 176.870 -0.073 0.000 1.049 210 L CA -0.187 54.670 54.840 0.028 0.000 0.804 210 L CB 1.044 43.201 42.059 0.163 0.000 1.195 210 L HN 0.781 nan 8.230 nan 0.000 0.428 211 M N 6.752 126.355 119.600 0.006 0.000 2.197 211 M HA 0.524 5.003 4.480 -0.001 0.000 0.301 211 M C -1.896 174.465 176.300 0.102 0.000 0.987 211 M CA -0.578 54.662 55.300 -0.100 0.000 0.921 211 M CB 1.220 33.732 32.600 -0.145 0.000 1.569 211 M HN 0.659 nan 8.290 nan 0.000 0.431 212 F N 2.260 122.128 119.950 -0.136 0.000 2.626 212 F HA 0.639 5.165 4.527 -0.001 0.000 0.311 212 F C -2.218 173.489 175.800 -0.154 0.000 1.088 212 F CA -1.177 56.786 58.000 -0.062 0.000 0.949 212 F CB 0.856 39.831 39.000 -0.041 0.000 1.322 212 F HN 0.417 nan 8.300 nan 0.000 0.461 213 Y N 0.960 121.415 120.300 0.259 0.000 2.316 213 Y HA 0.376 4.925 4.550 -0.002 0.000 0.331 213 Y C 1.199 177.246 175.900 0.245 0.000 1.083 213 Y CA 0.257 58.463 58.100 0.176 0.000 1.206 213 Y CB 1.830 40.399 38.460 0.183 0.000 1.195 213 Y HN 0.791 nan 8.280 nan 0.000 0.497 214 S N 1.638 117.502 115.700 0.274 0.000 2.539 214 S HA 0.338 4.807 4.470 -0.001 0.000 0.221 214 S C -0.099 174.626 174.600 0.209 0.000 0.987 214 S CA -0.274 58.084 58.200 0.263 0.000 0.929 214 S CB 0.027 63.354 63.200 0.212 0.000 0.832 214 S HN 0.456 nan 8.310 nan 0.000 0.492 215 L N 1.680 123.038 121.223 0.226 0.000 2.334 215 L HA 0.528 4.867 4.340 -0.001 0.000 0.272 215 L C 0.137 177.118 176.870 0.185 0.000 1.020 215 L CA -0.985 53.965 54.840 0.182 0.000 0.812 215 L CB 1.480 43.633 42.059 0.156 0.000 1.264 215 L HN -0.034 nan 8.230 nan 0.000 0.439 216 K N 1.769 122.247 120.400 0.131 0.000 2.120 216 K HA 0.179 4.498 4.320 -0.001 0.000 0.245 216 K C -1.629 175.017 176.600 0.077 0.000 1.024 216 K CA -1.400 54.947 56.287 0.099 0.000 0.906 216 K CB 0.417 32.963 32.500 0.076 0.000 1.051 216 K HN 0.258 nan 8.250 nan 0.000 0.491 217 P HA -0.213 nan 4.420 nan 0.000 0.216 217 P C 0.402 177.728 177.300 0.044 0.000 1.150 217 P CA 1.458 64.577 63.100 0.033 0.000 0.843 217 P CB 0.033 31.742 31.700 0.015 0.000 0.787 218 D N -1.966 118.459 120.400 0.042 0.000 2.363 218 D HA 0.033 4.672 4.640 -0.001 0.000 0.226 218 D C 1.456 177.786 176.300 0.050 0.000 1.020 218 D CA 0.898 54.922 54.000 0.040 0.000 0.892 218 D CB -0.913 39.906 40.800 0.032 0.000 0.900 218 D HN 0.279 nan 8.370 nan 0.000 0.531 219 G N 0.080 108.919 108.800 0.065 0.000 2.194 219 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.236 219 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.236 219 G C 0.437 175.381 174.900 0.073 0.000 0.987 219 G CA 0.400 45.544 45.100 0.074 0.000 0.635 219 G HN 0.858 nan 8.290 nan 0.000 0.520 220 S N 0.531 116.270 115.700 0.066 0.000 2.584 220 S HA 0.485 4.954 4.470 -0.001 0.000 0.270 220 S C 0.390 175.040 174.600 0.084 0.000 1.346 220 S CA -0.167 58.073 58.200 0.067 0.000 1.018 220 S CB 0.916 64.150 63.200 0.056 0.000 0.899 220 S HN 0.345 nan 8.310 nan 0.000 0.542 221 N N 1.904 120.656 118.700 0.087 0.000 2.492 221 N HA 0.136 4.875 4.740 -0.001 0.000 0.262 221 N C -0.905 174.666 175.510 0.101 0.000 1.202 221 N CA 0.117 53.229 53.050 0.103 0.000 0.926 221 N CB 0.330 38.882 38.487 0.109 0.000 1.078 221 N HN 0.738 nan 8.380 nan 0.000 0.454 222 D N 2.129 122.601 120.400 0.119 0.000 2.443 222 D HA 0.222 4.861 4.640 -0.001 0.000 0.221 222 D C -1.654 174.706 176.300 0.101 0.000 1.097 222 D CA -2.100 51.968 54.000 0.113 0.000 0.865 222 D CB 1.019 41.904 40.800 0.142 0.000 1.034 222 D HN 0.270 nan 8.370 nan 0.000 0.511 223 P HA -0.062 nan 4.420 nan 0.000 0.236 223 P C 0.756 178.078 177.300 0.038 0.000 1.172 223 P CA 0.322 63.453 63.100 0.052 0.000 0.759 223 P CB 0.247 31.969 31.700 0.037 0.000 0.843 224 A N 0.647 123.495 122.820 0.046 0.000 2.167 224 A HA -0.004 4.315 4.320 -0.001 0.000 0.214 224 A C 2.139 179.723 177.584 0.001 0.000 1.151 224 A CA 1.156 53.204 52.037 0.019 0.000 0.735 224 A CB -0.870 18.148 19.000 0.029 0.000 0.802 224 A HN 0.356 nan 8.150 nan 0.000 0.467 225 S N -0.807 114.927 115.700 0.056 0.000 2.575 225 S HA 0.209 4.678 4.470 -0.001 0.000 0.215 225 S C 0.501 175.154 174.600 0.090 0.000 0.966 225 S CA -0.336 57.900 58.200 0.059 0.000 0.911 225 S CB -0.769 62.603 63.200 0.286 0.000 0.780 225 S HN 0.424 nan 8.310 nan 0.000 0.514 226 L N 4.864 126.128 121.223 0.069 0.000 2.640 226 L HA 0.116 4.455 4.340 -0.001 0.000 0.280 226 L C -0.025 176.874 176.870 0.047 0.000 1.229 226 L CA 0.877 55.749 54.840 0.054 0.000 0.919 226 L CB -0.077 41.974 42.059 -0.014 0.000 1.168 226 L HN 0.568 nan 8.230 nan 0.000 0.496 227 H N 3.359 122.396 119.070 -0.057 0.000 2.974 227 H HA 0.774 5.329 4.556 -0.002 0.000 0.366 227 H C -0.739 174.587 175.328 -0.004 0.000 1.155 227 H CA -0.515 55.485 56.048 -0.080 0.000 1.186 227 H CB 1.225 30.897 29.762 -0.150 0.000 1.799 227 H HN 0.697 nan 8.280 nan 0.000 0.541 228 G N -0.111 108.645 108.800 -0.072 0.000 2.818 228 G HA2 0.425 4.385 3.960 -0.001 0.000 0.286 228 G HA3 0.425 4.385 3.960 -0.001 0.000 0.286 228 G C -1.334 173.565 174.900 -0.002 0.000 1.364 228 G CA -0.746 44.302 45.100 -0.086 0.000 0.938 228 G HN 0.596 nan 8.290 nan 0.000 0.490 229 S N -1.029 114.649 115.700 -0.037 0.000 2.530 229 S HA 0.430 4.899 4.470 -0.001 0.000 0.322 229 S C 0.216 174.734 174.600 -0.137 0.000 1.085 229 S CA -0.634 57.492 58.200 -0.123 0.000 1.096 229 S CB -0.168 62.837 63.200 -0.326 0.000 0.988 229 S HN 0.720 nan 8.310 nan 0.000 0.466 230 c N 6.250 124.788 118.600 -0.103 0.000 2.679 230 c HA 0.290 4.859 4.570 -0.001 0.000 0.417 230 c C -1.989 172.043 174.090 -0.096 0.000 1.302 230 c CA -0.762 55.523 56.329 -0.072 0.000 1.973 230 c CB -0.426 42.066 42.510 -0.030 0.000 2.715 230 c HN 0.660 nan 8.230 nan 0.000 0.628 231 P HA 0.056 nan 4.420 nan 0.000 0.264 231 P C -0.422 176.851 177.300 -0.044 0.000 1.183 231 P CA 0.603 63.679 63.100 -0.040 0.000 0.763 231 P CB 0.183 31.874 31.700 -0.015 0.000 0.807 232 T N 4.331 118.861 114.554 -0.041 0.000 2.739 232 T HA 0.185 4.534 4.350 -0.001 0.000 0.298 232 T C 1.259 175.958 174.700 -0.001 0.000 0.929 232 T CA -0.032 62.050 62.100 -0.029 0.000 1.014 232 T CB -0.097 68.758 68.868 -0.021 0.000 0.914 232 T HN 0.273 nan 8.240 nan 0.000 0.509 233 L N 2.857 124.077 121.223 -0.004 0.000 2.121 233 L HA 0.295 4.634 4.340 -0.001 0.000 0.200 233 L C 0.968 177.843 176.870 0.008 0.000 1.132 233 L CA 0.749 55.590 54.840 0.002 0.000 0.782 233 L CB 0.142 42.199 42.059 -0.004 0.000 0.940 233 L HN 0.366 nan 8.230 nan 0.000 0.458 234 K N 0.287 120.689 120.400 0.002 0.000 2.389 234 K HA 0.510 4.830 4.320 -0.001 0.000 0.261 234 K C -0.455 176.152 176.600 0.011 0.000 1.014 234 K CA 0.097 56.388 56.287 0.007 0.000 0.920 234 K CB 1.370 33.869 32.500 -0.002 0.000 1.149 234 K HN 0.411 nan 8.250 nan 0.000 0.444 235 G N 1.969 110.787 108.800 0.030 0.000 2.302 235 G HA2 0.014 3.973 3.960 -0.001 0.000 0.264 235 G HA3 0.014 3.973 3.960 -0.001 0.000 0.264 235 G C -1.907 173.042 174.900 0.082 0.000 1.335 235 G CA -0.724 44.405 45.100 0.049 0.000 0.982 235 G HN 0.506 nan 8.290 nan 0.000 0.473 236 D N -0.311 120.161 120.400 0.120 0.000 2.296 236 D HA 0.322 4.961 4.640 -0.001 0.000 0.224 236 D C -0.641 175.817 176.300 0.264 0.000 1.324 236 D CA -0.412 53.699 54.000 0.185 0.000 0.940 236 D CB 0.781 41.721 40.800 0.234 0.000 1.492 236 D HN 0.552 nan 8.370 nan 0.000 0.531 237 K N 2.965 123.489 120.400 0.206 0.000 2.258 237 K HA 0.461 4.781 4.320 -0.001 0.000 0.284 237 K C -1.114 175.659 176.600 0.288 0.000 1.051 237 K CA -0.458 55.989 56.287 0.267 0.000 0.923 237 K CB 0.623 33.234 32.500 0.186 0.000 1.046 237 K HN 0.290 nan 8.250 nan 0.000 0.474 238 W N 2.735 124.174 121.300 0.231 0.000 2.600 238 W HA 0.290 4.949 4.660 -0.002 0.000 0.325 238 W C -0.415 176.204 176.519 0.167 0.000 1.034 238 W CA -0.396 57.050 57.345 0.168 0.000 1.226 238 W CB 1.936 31.428 29.460 0.053 0.000 1.379 238 W HN 0.581 nan 8.180 nan 0.000 0.466 239 S N 1.759 117.646 115.700 0.312 0.000 2.570 239 S HA 0.943 5.412 4.470 -0.001 0.000 0.286 239 S C -0.971 173.655 174.600 0.044 0.000 1.099 239 S CA -0.983 57.321 58.200 0.173 0.000 0.913 239 S CB 2.034 65.341 63.200 0.179 0.000 1.085 239 S HN 0.744 nan 8.310 nan 0.000 0.480 240 A N 1.732 124.521 122.820 -0.052 0.000 2.343 240 A HA 0.769 5.088 4.320 -0.001 0.000 0.316 240 A C -0.266 177.161 177.584 -0.262 0.000 1.104 240 A CA -0.711 51.249 52.037 -0.128 0.000 0.768 240 A CB 1.265 20.234 19.000 -0.052 0.000 1.213 240 A HN 0.796 nan 8.150 nan 0.000 0.456 241 T N 2.042 116.352 114.554 -0.407 0.000 2.797 241 T HA 0.511 4.860 4.350 -0.001 0.000 0.279 241 T C -0.410 173.899 174.700 -0.652 0.000 0.991 241 T CA -0.345 61.385 62.100 -0.616 0.000 0.979 241 T CB 1.123 69.467 68.868 -0.873 0.000 0.943 241 T HN 0.517 nan 8.240 nan 0.000 0.444 242 K N 2.950 123.008 120.400 -0.570 0.000 2.425 242 K HA 0.356 4.675 4.320 -0.001 0.000 0.259 242 K C -1.405 174.937 176.600 -0.429 0.000 0.978 242 K CA -0.728 55.334 56.287 -0.376 0.000 0.883 242 K CB 0.539 32.908 32.500 -0.218 0.000 1.110 242 K HN 0.451 nan 8.250 nan 0.000 0.436 243 W N 6.317 127.571 121.300 -0.077 0.000 2.338 243 W HA 0.427 5.086 4.660 -0.001 0.000 0.307 243 W C -0.083 176.338 176.519 -0.163 0.000 1.167 243 W CA -0.880 56.383 57.345 -0.136 0.000 1.208 243 W CB 0.422 29.864 29.460 -0.030 0.000 1.228 243 W HN 0.384 nan 8.180 nan 0.000 0.499 244 I N 3.655 124.189 120.570 -0.060 0.000 2.474 244 I HA 0.253 4.423 4.170 -0.001 0.000 0.294 244 I C 0.410 176.474 176.117 -0.088 0.000 1.005 244 I CA -0.898 60.318 61.300 -0.140 0.000 1.113 244 I CB 1.917 39.699 38.000 -0.364 0.000 1.289 244 I HN 0.260 nan 8.210 nan 0.000 0.436 245 H N 3.798 122.894 119.070 0.043 0.000 2.544 245 H HA 0.195 4.750 4.556 -0.001 0.000 0.342 245 H C 0.968 176.340 175.328 0.073 0.000 1.185 245 H CA -0.566 55.523 56.048 0.068 0.000 1.264 245 H CB 2.699 32.513 29.762 0.087 0.000 1.607 245 H HN 0.535 nan 8.280 nan 0.000 0.550 246 V N -0.810 119.214 119.914 0.185 0.000 2.626 246 V HA 0.083 4.202 4.120 -0.001 0.000 0.252 246 V C 0.947 177.119 176.094 0.131 0.000 1.067 246 V CA 1.436 63.821 62.300 0.140 0.000 1.081 246 V CB -0.750 31.143 31.823 0.116 0.000 0.686 246 V HN 0.656 nan 8.190 nan 0.000 0.468 247 A N -0.174 122.727 122.820 0.135 0.000 2.486 247 A HA 0.892 5.211 4.320 -0.001 0.000 0.289 247 A C -3.074 174.562 177.584 0.086 0.000 1.176 247 A CA -2.197 49.896 52.037 0.093 0.000 0.757 247 A CB 1.022 20.060 19.000 0.063 0.000 1.337 247 A HN 0.213 nan 8.150 nan 0.000 0.423 248 P HA 0.309 nan 4.420 nan 0.000 0.269 248 P C -0.457 176.838 177.300 -0.008 0.000 1.209 248 P CA 0.222 63.338 63.100 0.027 0.000 0.776 248 P CB 0.325 32.031 31.700 0.010 0.000 0.876 249 I N 0.000 120.557 120.570 -0.022 0.000 2.984 249 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 249 I CA 0.000 61.260 61.300 -0.066 0.000 1.566 249 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494