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 1w8k_1_A DATA FIRST_RESID 43 DATA SEQUENCE PTVERSTRMS NPWKAFMEKY DIERTHSSGV RVDLGEDAEV ENAKYRIPAG DATA SEQUENCE RcPVFGKGIV IENSDVSFLR PVATXXXXXX XGGFAFPNAN DHISPMTLAN DATA SEQUENCE LKERYKDNVE MMKLNDIALc RTHAASFVXX XXXXSNYRHP AVYDEKEKTc DATA SEQUENCE HMLYLSAQEN MXXXYcSXXX XXXDAVFcFK PDKDESFENL VYLSKNVRND DATA SEQUENCE WDKKcPRKNL GNAKFGLWVD GNcEEIPYVK EVEAEDLREc NRIVFGASAS DATA SEQUENCE DQPTXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXFKSKGRGF DATA SEQUENCE NWANFDSVKK KcYIFNTKPT cLINDKNFIA TTALSHPQEV DLEFPcSIYK DATA SEQUENCE DEIEREIKKQ XXXXXXXXXX XERIVLPRIF ISNDKESIKc PcEPERISQS DATA SEQUENCE TcNFYVcNcV EKRAEIKENN QVVIKEEFRD YYE 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.305 177.300 0.009 0.000 1.155 43 P CA 0.000 63.105 63.100 0.008 0.000 0.800 43 P CB 0.000 31.704 31.700 0.006 0.000 0.726 44 T N -1.818 112.742 114.554 0.010 0.000 2.928 44 T HA 0.641 4.993 4.350 0.005 0.000 0.284 44 T C -0.087 174.621 174.700 0.014 0.000 1.008 44 T CA -0.773 61.334 62.100 0.012 0.000 1.057 44 T CB 2.660 71.536 68.868 0.013 0.000 1.018 44 T HN 0.201 nan 8.240 nan 0.000 0.493 45 V N 2.365 122.289 119.914 0.016 0.000 2.628 45 V HA 0.757 4.879 4.120 0.005 0.000 0.306 45 V C -0.755 175.353 176.094 0.024 0.000 1.045 45 V CA -0.617 61.695 62.300 0.020 0.000 0.905 45 V CB 1.418 33.252 31.823 0.019 0.000 0.997 45 V HN 1.217 nan 8.190 nan 0.000 0.436 46 E N 4.666 124.884 120.200 0.030 0.000 2.449 46 E HA 0.594 4.947 4.350 0.005 0.000 0.278 46 E C -1.406 175.223 176.600 0.048 0.000 0.992 46 E CA -1.310 55.111 56.400 0.036 0.000 0.807 46 E CB 1.737 31.457 29.700 0.033 0.000 1.350 46 E HN 0.458 nan 8.360 nan 0.000 0.462 47 R N 0.816 121.352 120.500 0.060 0.000 2.254 47 R HA 0.271 4.614 4.340 0.005 0.000 0.318 47 R C -0.456 175.889 176.300 0.076 0.000 1.031 47 R CA -0.211 55.939 56.100 0.083 0.000 0.905 47 R CB 1.309 31.684 30.300 0.124 0.000 1.050 47 R HN 0.561 nan 8.270 nan 0.000 0.456 48 S N 1.665 117.407 115.700 0.070 0.000 2.561 48 S HA -0.063 4.409 4.470 0.005 0.000 0.294 48 S C 1.038 175.706 174.600 0.114 0.000 1.294 48 S CA 0.584 58.832 58.200 0.081 0.000 1.055 48 S CB 0.359 63.595 63.200 0.061 0.000 0.819 48 S HN 0.759 nan 8.310 nan 0.000 0.503 49 T N 2.182 116.830 114.554 0.156 0.000 3.081 49 T HA 0.184 4.537 4.350 0.005 0.000 0.250 49 T C 0.758 175.665 174.700 0.344 0.000 1.100 49 T CA -0.169 62.082 62.100 0.252 0.000 1.038 49 T CB -0.069 68.982 68.868 0.305 0.000 0.962 49 T HN 0.605 nan 8.240 nan 0.000 0.516 50 R N 1.477 122.109 120.500 0.221 0.000 2.401 50 R HA 0.327 4.670 4.340 0.005 0.000 0.299 50 R C -0.461 175.914 176.300 0.125 0.000 1.064 50 R CA -0.095 56.117 56.100 0.187 0.000 1.000 50 R CB 0.174 30.543 30.300 0.116 0.000 0.973 50 R HN 0.355 nan 8.270 nan 0.000 0.438 51 M N 4.503 124.150 119.600 0.079 0.000 2.152 51 M HA 0.157 4.640 4.480 0.005 0.000 0.354 51 M C -0.074 176.261 176.300 0.058 0.000 1.173 51 M CA -0.338 54.971 55.300 0.014 0.000 1.110 51 M CB 1.473 33.974 32.600 -0.164 0.000 1.366 51 M HN 0.661 nan 8.290 nan 0.000 0.415 52 S N 1.941 117.703 115.700 0.103 0.000 2.666 52 S HA 0.627 5.100 4.470 0.005 0.000 0.279 52 S C -0.353 174.300 174.600 0.088 0.000 1.149 52 S CA -0.873 57.371 58.200 0.073 0.000 1.020 52 S CB 1.296 64.521 63.200 0.042 0.000 1.127 52 S HN 0.667 nan 8.310 nan 0.000 0.537 53 N N 0.723 119.351 118.700 -0.120 0.000 2.578 53 N HA 0.332 5.075 4.740 0.005 0.000 0.282 53 N C -2.670 172.573 175.510 -0.444 0.000 1.119 53 N CA -1.637 51.099 53.050 -0.522 0.000 0.948 53 N CB 1.801 40.038 38.487 -0.416 0.000 1.546 53 N HN 0.319 nan 8.380 nan 0.000 0.525 54 P HA 0.082 nan 4.420 nan 0.000 0.237 54 P C 0.415 177.404 177.300 -0.517 0.000 1.178 54 P CA 0.539 63.356 63.100 -0.471 0.000 0.766 54 P CB 0.051 31.461 31.700 -0.483 0.000 0.876 55 W N 0.676 121.710 121.300 -0.443 0.000 3.290 55 W HA 0.286 4.948 4.660 0.003 0.000 0.287 55 W C 2.319 178.789 176.519 -0.082 0.000 1.288 55 W CA -0.219 56.977 57.345 -0.249 0.000 1.725 55 W CB -0.130 29.173 29.460 -0.261 0.000 1.103 55 W HN -0.069 nan 8.180 nan 0.000 0.670 56 K N 1.311 121.746 120.400 0.058 0.000 2.000 56 K HA -0.288 4.035 4.320 0.005 0.000 0.218 56 K C 2.193 178.859 176.600 0.111 0.000 1.053 56 K CA 2.299 58.625 56.287 0.065 0.000 0.946 56 K CB -0.429 32.069 32.500 -0.002 0.000 0.723 56 K HN 0.111 nan 8.250 nan 0.000 0.446 57 A N 0.610 123.475 122.820 0.076 0.000 1.908 57 A HA -0.193 4.129 4.320 0.005 0.000 0.218 57 A C 2.069 179.737 177.584 0.140 0.000 1.181 57 A CA 1.673 53.754 52.037 0.073 0.000 0.627 57 A CB -0.907 18.110 19.000 0.028 0.000 0.818 57 A HN 0.575 nan 8.150 nan 0.000 0.445 58 F N 0.094 120.094 119.950 0.083 0.000 2.126 58 F HA -0.154 4.376 4.527 0.005 0.000 0.299 58 F C 2.034 177.993 175.800 0.265 0.000 1.096 58 F CA 1.859 59.964 58.000 0.175 0.000 1.255 58 F CB -0.077 39.082 39.000 0.265 0.000 0.997 58 F HN 0.104 nan 8.300 nan 0.000 0.479 59 M N -0.187 119.746 119.600 0.555 0.000 2.618 59 M HA -0.023 4.460 4.480 0.005 0.000 0.240 59 M C 1.720 178.181 176.300 0.269 0.000 1.123 59 M CA 0.650 56.257 55.300 0.512 0.000 1.060 59 M CB -1.040 31.815 32.600 0.425 0.000 1.535 59 M HN 0.245 nan 8.290 nan 0.000 0.507 60 E N 1.582 121.862 120.200 0.133 0.000 2.085 60 E HA -0.232 4.121 4.350 0.005 0.000 0.194 60 E C 1.915 178.520 176.600 0.009 0.000 0.994 60 E CA 1.693 58.132 56.400 0.065 0.000 0.801 60 E CB -0.023 29.694 29.700 0.029 0.000 0.743 60 E HN 0.598 nan 8.360 nan 0.000 0.453 61 K N -0.215 120.108 120.400 -0.128 0.000 2.280 61 K HA -0.185 4.138 4.320 0.005 0.000 0.202 61 K C 0.997 177.412 176.600 -0.309 0.000 1.047 61 K CA 1.449 57.569 56.287 -0.278 0.000 0.942 61 K CB -0.240 31.993 32.500 -0.445 0.000 0.739 61 K HN 0.210 nan 8.250 nan 0.000 0.457 62 Y N 1.168 121.580 120.300 0.188 0.000 2.490 62 Y HA 0.114 4.667 4.550 0.005 0.000 0.281 62 Y C 0.360 176.462 175.900 0.336 0.000 1.174 62 Y CA -0.432 57.833 58.100 0.274 0.000 1.295 62 Y CB -0.004 38.603 38.460 0.246 0.000 1.062 62 Y HN 0.099 nan 8.280 nan 0.000 0.522 63 D N 1.022 121.593 120.400 0.286 0.000 2.558 63 D HA 0.106 4.749 4.640 0.005 0.000 0.221 63 D C 1.136 177.600 176.300 0.274 0.000 1.143 63 D CA 0.185 54.347 54.000 0.271 0.000 1.010 63 D CB -0.306 40.585 40.800 0.152 0.000 1.068 63 D HN 0.300 nan 8.370 nan 0.000 0.511 64 I N 1.058 121.850 120.570 0.371 0.000 2.208 64 I HA -0.236 3.936 4.170 0.005 0.000 0.245 64 I C 2.328 178.552 176.117 0.179 0.000 1.097 64 I CA 0.810 62.224 61.300 0.190 0.000 1.363 64 I CB -0.028 37.948 38.000 -0.039 0.000 1.051 64 I HN 0.388 nan 8.210 nan 0.000 0.413 65 E N 1.088 121.410 120.200 0.203 0.000 2.086 65 E HA -0.336 4.017 4.350 0.005 0.000 0.200 65 E C 2.346 179.013 176.600 0.110 0.000 1.012 65 E CA 1.942 58.430 56.400 0.146 0.000 0.812 65 E CB -0.055 29.737 29.700 0.153 0.000 0.743 65 E HN 0.394 nan 8.360 nan 0.000 0.453 66 R N -0.724 119.845 120.500 0.115 0.000 2.100 66 R HA -0.047 4.296 4.340 0.005 0.000 0.220 66 R C 2.292 178.637 176.300 0.074 0.000 1.091 66 R CA 1.693 57.841 56.100 0.081 0.000 0.986 66 R CB -0.297 30.048 30.300 0.076 0.000 0.888 66 R HN 0.047 nan 8.270 nan 0.000 0.444 67 T N -0.916 113.697 114.554 0.100 0.000 3.010 67 T HA -0.044 4.309 4.350 0.005 0.000 0.252 67 T C 1.411 176.180 174.700 0.115 0.000 1.047 67 T CA 1.157 63.313 62.100 0.092 0.000 1.140 67 T CB -0.082 68.839 68.868 0.088 0.000 0.885 67 T HN 0.502 nan 8.240 nan 0.000 0.464 68 H N 0.505 119.598 119.070 0.039 0.000 2.379 68 H HA 0.327 4.891 4.556 0.014 0.000 0.308 68 H C 1.098 176.440 175.328 0.022 0.000 1.047 68 H CA 1.424 57.489 56.048 0.028 0.000 1.371 68 H CB 0.237 30.008 29.762 0.014 0.000 1.449 68 H HN 0.245 nan 8.280 nan 0.000 0.564 69 S N -0.870 114.826 115.700 -0.006 0.000 3.672 69 S HA -0.198 4.275 4.470 0.005 0.000 0.319 69 S C 0.031 174.582 174.600 -0.082 0.000 1.151 69 S CA 0.789 58.970 58.200 -0.032 0.000 0.911 69 S CB -2.052 61.126 63.200 -0.037 0.000 0.939 69 S HN 0.639 nan 8.310 nan 0.000 0.524 70 S N -1.340 114.311 115.700 -0.081 0.000 2.703 70 S HA 0.691 5.164 4.470 0.005 0.000 0.273 70 S C 0.300 174.960 174.600 0.100 0.000 1.178 70 S CA -0.077 58.092 58.200 -0.051 0.000 0.838 70 S CB 1.077 64.172 63.200 -0.176 0.000 1.178 70 S HN 1.050 nan 8.310 nan 0.000 0.494 71 G N 0.264 109.117 108.800 0.088 0.000 2.594 71 G HA2 0.451 4.414 3.960 0.005 0.000 0.243 71 G HA3 0.451 4.414 3.960 0.005 0.000 0.243 71 G C 0.558 175.552 174.900 0.156 0.000 1.229 71 G CA 0.107 45.254 45.100 0.077 0.000 0.843 71 G HN 0.644 nan 8.290 nan 0.000 0.578 72 V N 0.985 120.891 119.914 -0.014 0.000 2.840 72 V HA 0.120 4.243 4.120 0.005 0.000 0.234 72 V C 2.655 178.644 176.094 -0.174 0.000 1.159 72 V CA 0.944 63.190 62.300 -0.090 0.000 1.194 72 V CB -0.623 31.070 31.823 -0.216 0.000 0.971 72 V HN 0.743 nan 8.190 nan 0.000 0.494 73 R N 0.420 120.668 120.500 -0.420 0.000 2.070 73 R HA -0.043 4.300 4.340 0.005 0.000 0.233 73 R C 0.195 176.297 176.300 -0.329 0.000 1.137 73 R CA 1.393 57.048 56.100 -0.741 0.000 0.945 73 R CB 0.081 29.926 30.300 -0.759 0.000 0.845 73 R HN 0.364 nan 8.270 nan 0.000 0.430 74 V N 1.651 121.445 119.914 -0.200 0.000 2.444 74 V HA 0.162 4.285 4.120 0.005 0.000 0.294 74 V C -1.288 174.790 176.094 -0.027 0.000 1.022 74 V CA -0.908 61.332 62.300 -0.100 0.000 0.850 74 V CB 1.551 33.335 31.823 -0.064 0.000 0.992 74 V HN 0.183 nan 8.190 nan 0.000 0.426 75 D N 5.213 125.625 120.400 0.020 0.000 2.441 75 D HA 0.480 5.123 4.640 0.005 0.000 0.231 75 D C -0.448 175.904 176.300 0.087 0.000 1.073 75 D CA -0.118 53.933 54.000 0.085 0.000 0.850 75 D CB 1.167 42.072 40.800 0.177 0.000 1.062 75 D HN 0.456 nan 8.370 nan 0.000 0.524 76 L N 3.712 124.971 121.223 0.059 0.000 2.669 76 L HA 0.367 4.710 4.340 0.005 0.000 0.273 76 L C 1.413 178.303 176.870 0.033 0.000 1.441 76 L CA -0.463 54.408 54.840 0.053 0.000 0.745 76 L CB 1.542 43.639 42.059 0.064 0.000 1.044 76 L HN 0.542 nan 8.230 nan 0.000 0.523 77 G N -0.519 108.289 108.800 0.015 0.000 2.777 77 G HA2 0.063 4.026 3.960 0.005 0.000 0.211 77 G HA3 0.063 4.026 3.960 0.005 0.000 0.211 77 G C 0.436 175.331 174.900 -0.009 0.000 1.149 77 G CA 0.228 45.329 45.100 0.002 0.000 0.785 77 G HN 0.356 nan 8.290 nan 0.000 0.536 78 E N -0.076 120.113 120.200 -0.018 0.000 2.320 78 E HA 0.354 4.707 4.350 0.005 0.000 0.264 78 E C -1.331 175.263 176.600 -0.009 0.000 0.923 78 E CA -0.829 55.557 56.400 -0.023 0.000 0.796 78 E CB 1.699 31.371 29.700 -0.047 0.000 1.262 78 E HN -0.013 nan 8.360 nan 0.000 0.428 79 D N 0.405 120.805 120.400 -0.001 0.000 2.198 79 D HA 0.615 5.258 4.640 0.005 0.000 0.247 79 D C -1.082 175.232 176.300 0.024 0.000 1.010 79 D CA -0.347 53.665 54.000 0.021 0.000 0.880 79 D CB 1.920 42.729 40.800 0.014 0.000 1.209 79 D HN 0.424 nan 8.370 nan 0.000 0.451 80 A N 1.513 124.378 122.820 0.075 0.000 2.549 80 A HA 0.530 4.853 4.320 0.005 0.000 0.297 80 A C -1.033 176.633 177.584 0.137 0.000 1.061 80 A CA -0.772 51.331 52.037 0.109 0.000 0.690 80 A CB 1.628 20.708 19.000 0.133 0.000 1.287 80 A HN 0.457 nan 8.150 nan 0.000 0.402 81 E N 0.882 121.128 120.200 0.076 0.000 2.171 81 E HA 0.522 4.875 4.350 0.005 0.000 0.271 81 E C -1.171 175.438 176.600 0.015 0.000 0.916 81 E CA -0.878 55.510 56.400 -0.019 0.000 0.774 81 E CB 2.393 32.060 29.700 -0.056 0.000 1.128 81 E HN 0.343 nan 8.360 nan 0.000 0.403 82 V N 4.836 124.722 119.914 -0.047 0.000 2.347 82 V HA 0.069 4.192 4.120 0.005 0.000 0.280 82 V C 0.869 176.936 176.094 -0.045 0.000 1.021 82 V CA -0.382 61.915 62.300 -0.005 0.000 0.847 82 V CB 0.338 32.182 31.823 0.036 0.000 0.990 82 V HN 0.910 nan 8.190 nan 0.000 0.444 83 E N 4.112 124.301 120.200 -0.018 0.000 3.357 83 E HA -0.349 4.003 4.350 0.005 0.000 0.416 83 E C -0.131 176.440 176.600 -0.048 0.000 1.565 83 E CA 1.605 57.991 56.400 -0.024 0.000 1.422 83 E CB -0.927 28.764 29.700 -0.016 0.000 1.536 83 E HN 0.661 nan 8.360 nan 0.000 0.459 84 N N 2.442 121.106 118.700 -0.060 0.000 2.408 84 N HA 0.532 5.275 4.740 0.005 0.000 0.280 84 N C -0.826 174.601 175.510 -0.138 0.000 1.002 84 N CA 0.414 53.414 53.050 -0.083 0.000 0.907 84 N CB 1.708 40.160 38.487 -0.058 0.000 1.161 84 N HN 0.757 nan 8.380 nan 0.000 0.488 85 A N 2.184 124.873 122.820 -0.218 0.000 0.654 85 A HA -0.035 4.288 4.320 0.005 0.000 0.174 85 A C -0.949 176.267 177.584 -0.612 0.000 0.899 85 A CA -0.759 51.020 52.037 -0.430 0.000 0.574 85 A CB -0.408 18.285 19.000 -0.511 0.000 0.349 85 A HN 0.569 nan 8.150 nan 0.000 0.358 86 K N 2.157 122.308 120.400 -0.414 0.000 2.316 86 K HA 0.501 4.824 4.320 0.005 0.000 0.289 86 K C -0.850 175.613 176.600 -0.229 0.000 1.070 86 K CA 0.402 56.536 56.287 -0.254 0.000 0.928 86 K CB 0.601 33.037 32.500 -0.107 0.000 1.039 86 K HN 0.624 nan 8.250 nan 0.000 0.480 87 Y N 1.246 121.599 120.300 0.087 0.000 2.524 87 Y HA 0.367 4.919 4.550 0.002 0.000 0.344 87 Y C 0.413 176.375 175.900 0.103 0.000 1.012 87 Y CA -1.464 56.712 58.100 0.127 0.000 1.068 87 Y CB 1.857 40.463 38.460 0.244 0.000 1.249 87 Y HN 0.292 nan 8.280 nan 0.000 0.468 88 R N 3.457 124.121 120.500 0.273 0.000 2.349 88 R HA 0.618 4.961 4.340 0.005 0.000 0.299 88 R C -0.987 175.354 176.300 0.068 0.000 1.027 88 R CA -0.630 55.547 56.100 0.128 0.000 0.958 88 R CB 1.087 31.449 30.300 0.104 0.000 1.047 88 R HN 0.653 nan 8.270 nan 0.000 0.468 89 I N -1.369 119.183 120.570 -0.030 0.000 2.769 89 I HA 0.508 4.681 4.170 0.005 0.000 0.298 89 I C -2.756 173.327 176.117 -0.057 0.000 1.128 89 I CA -3.492 57.733 61.300 -0.126 0.000 1.031 89 I CB 2.498 40.247 38.000 -0.419 0.000 1.235 89 I HN 0.267 nan 8.210 nan 0.000 0.423 90 P HA -0.011 nan 4.420 nan 0.000 0.263 90 P C -0.042 177.244 177.300 -0.025 0.000 1.168 90 P CA 0.463 63.589 63.100 0.043 0.000 0.759 90 P CB 0.783 32.554 31.700 0.119 0.000 0.782 91 A N 3.170 125.974 122.820 -0.027 0.000 2.606 91 A HA 0.399 4.722 4.320 0.005 0.000 0.230 91 A C 1.057 178.559 177.584 -0.136 0.000 1.279 91 A CA 0.446 52.438 52.037 -0.075 0.000 1.010 91 A CB -0.242 18.718 19.000 -0.068 0.000 1.271 91 A HN 0.583 nan 8.150 nan 0.000 0.584 92 G N -0.098 108.590 108.800 -0.186 0.000 2.491 92 G HA2 0.350 4.313 3.960 0.005 0.000 0.242 92 G HA3 0.350 4.313 3.960 0.005 0.000 0.242 92 G C 0.513 175.236 174.900 -0.296 0.000 1.266 92 G CA -0.480 44.287 45.100 -0.556 0.000 0.844 92 G HN 0.362 nan 8.290 nan 0.000 0.571 93 R N 0.326 120.654 120.500 -0.286 0.000 2.299 93 R HA 0.058 4.401 4.340 0.005 0.000 0.197 93 R C 0.116 176.485 176.300 0.115 0.000 0.971 93 R CA 0.081 56.156 56.100 -0.043 0.000 1.030 93 R CB -0.086 30.198 30.300 -0.026 0.000 0.932 93 R HN 0.379 nan 8.270 nan 0.000 0.477 94 c N 1.887 120.686 118.600 0.330 0.000 2.454 94 c HA 0.461 5.034 4.570 0.005 0.000 0.336 94 c C -2.161 172.004 174.090 0.126 0.000 1.189 94 c CA -1.906 54.598 56.329 0.293 0.000 1.877 94 c CB 2.226 44.920 42.510 0.306 0.000 2.348 94 c HN 0.171 nan 8.230 nan 0.000 0.508 95 P HA 0.260 nan 4.420 nan 0.000 0.274 95 P C -1.168 175.878 177.300 -0.423 0.000 1.231 95 P CA 0.061 62.920 63.100 -0.401 0.000 0.790 95 P CB 0.653 31.817 31.700 -0.893 0.000 0.951 96 V N 3.678 123.391 119.914 -0.334 0.000 2.334 96 V HA 0.253 4.376 4.120 0.005 0.000 0.281 96 V C -0.054 175.836 176.094 -0.341 0.000 1.016 96 V CA -0.396 61.770 62.300 -0.224 0.000 0.832 96 V CB -0.013 31.791 31.823 -0.033 0.000 0.999 96 V HN 0.334 nan 8.190 nan 0.000 0.439 97 F N 3.574 123.486 119.950 -0.062 0.000 2.444 97 F HA 0.573 5.103 4.527 0.005 0.000 0.360 97 F C 1.373 177.066 175.800 -0.178 0.000 1.106 97 F CA 0.851 58.806 58.000 -0.076 0.000 1.170 97 F CB 1.104 40.110 39.000 0.009 0.000 1.113 97 F HN 0.740 nan 8.300 nan 0.000 0.521 98 G N 2.259 111.027 108.800 -0.053 0.000 2.176 98 G HA2 -0.268 3.695 3.960 0.005 0.000 0.232 98 G HA3 -0.268 3.695 3.960 0.005 0.000 0.232 98 G C 0.189 174.963 174.900 -0.209 0.000 0.986 98 G CA -0.355 44.669 45.100 -0.126 0.000 0.643 98 G HN 0.597 nan 8.290 nan 0.000 0.522 99 K N 0.625 120.830 120.400 -0.324 0.000 2.270 99 K HA 0.583 4.906 4.320 0.005 0.000 0.276 99 K C 0.702 176.950 176.600 -0.587 0.000 1.023 99 K CA 0.403 56.365 56.287 -0.541 0.000 0.955 99 K CB 0.553 32.740 32.500 -0.522 0.000 0.975 99 K HN 0.555 nan 8.250 nan 0.000 0.471 100 G N 2.468 110.636 108.800 -1.053 0.000 2.721 100 G HA2 0.473 4.436 3.960 0.005 0.000 0.296 100 G HA3 0.473 4.436 3.960 0.005 0.000 0.296 100 G C -1.586 172.227 174.900 -1.811 0.000 1.383 100 G CA -0.713 43.207 45.100 -1.966 0.000 0.788 100 G HN 0.441 nan 8.290 nan 0.000 0.500 101 I N 1.298 120.398 120.570 -2.450 0.000 2.389 101 I HA 0.367 4.540 4.170 0.005 0.000 0.288 101 I C -0.019 175.755 176.117 -0.572 0.000 0.999 101 I CA -0.890 59.643 61.300 -1.278 0.000 1.129 101 I CB 1.110 38.241 38.000 -1.447 0.000 1.288 101 I HN 0.086 nan 8.210 nan 0.000 0.444 102 V N 7.397 127.244 119.914 -0.112 0.000 2.465 102 V HA 0.365 4.488 4.120 0.005 0.000 0.279 102 V C 0.455 176.610 176.094 0.101 0.000 1.045 102 V CA -0.495 61.867 62.300 0.102 0.000 0.938 102 V CB 1.630 33.522 31.823 0.116 0.000 0.986 102 V HN 0.415 nan 8.190 nan 0.000 0.467 103 I N 3.946 124.613 120.570 0.162 0.000 2.315 103 I HA 0.301 4.474 4.170 0.005 0.000 0.291 103 I C 0.588 176.812 176.117 0.177 0.000 1.006 103 I CA -0.159 61.279 61.300 0.229 0.000 1.265 103 I CB 1.083 39.285 38.000 0.335 0.000 1.387 103 I HN 0.674 nan 8.210 nan 0.000 0.475 104 E N 6.279 126.571 120.200 0.153 0.000 2.383 104 E HA 0.022 4.374 4.350 0.005 0.000 0.264 104 E C 0.059 176.732 176.600 0.121 0.000 1.050 104 E CA -0.235 56.228 56.400 0.105 0.000 0.896 104 E CB 0.439 30.181 29.700 0.070 0.000 0.982 104 E HN 0.507 nan 8.360 nan 0.000 0.424 105 N N 1.559 120.312 118.700 0.088 0.000 2.702 105 N HA -0.230 4.513 4.740 0.005 0.000 0.255 105 N C -1.324 174.249 175.510 0.104 0.000 0.983 105 N CA 1.330 54.431 53.050 0.084 0.000 0.768 105 N CB -0.934 37.599 38.487 0.077 0.000 0.918 105 N HN 0.349 nan 8.380 nan 0.000 0.540 106 S N -1.241 114.527 115.700 0.113 0.000 2.607 106 S HA 0.466 4.939 4.470 0.005 0.000 0.273 106 S C -0.383 174.280 174.600 0.104 0.000 1.148 106 S CA -0.678 57.595 58.200 0.122 0.000 0.833 106 S CB 1.637 64.945 63.200 0.180 0.000 1.130 106 S HN 0.061 nan 8.310 nan 0.000 0.470 107 D N 0.756 121.212 120.400 0.093 0.000 2.500 107 D HA 0.191 4.834 4.640 0.005 0.000 0.218 107 D C 0.005 176.359 176.300 0.089 0.000 1.140 107 D CA 0.361 54.407 54.000 0.076 0.000 0.830 107 D CB 0.910 41.740 40.800 0.050 0.000 1.055 107 D HN 0.352 nan 8.370 nan 0.000 0.512 108 V N 2.006 121.986 119.914 0.110 0.000 2.599 108 V HA -0.006 4.117 4.120 0.005 0.000 0.300 108 V C 0.968 177.162 176.094 0.166 0.000 1.034 108 V CA -0.114 62.258 62.300 0.120 0.000 1.115 108 V CB 1.109 33.008 31.823 0.127 0.000 0.934 108 V HN 0.043 nan 8.190 nan 0.000 0.485 109 S N 4.452 120.239 115.700 0.146 0.000 2.564 109 S HA 0.187 4.660 4.470 0.005 0.000 0.278 109 S C 0.898 175.626 174.600 0.214 0.000 1.333 109 S CA -0.471 57.847 58.200 0.197 0.000 1.048 109 S CB 0.357 63.621 63.200 0.107 0.000 0.900 109 S HN 0.675 nan 8.310 nan 0.000 0.505 110 F N 3.880 123.849 119.950 0.031 0.000 2.546 110 F HA 0.141 4.671 4.527 0.004 0.000 0.298 110 F C 1.048 176.861 175.800 0.021 0.000 1.120 110 F CA 0.668 58.654 58.000 -0.022 0.000 1.456 110 F CB -0.664 38.030 39.000 -0.510 0.000 1.088 110 F HN 0.494 nan 8.300 nan 0.000 0.572 111 L N 0.034 120.884 121.223 -0.621 0.000 2.554 111 L HA 0.107 4.450 4.340 0.005 0.000 0.226 111 L C 0.926 177.667 176.870 -0.216 0.000 1.137 111 L CA -0.083 54.366 54.840 -0.652 0.000 0.863 111 L CB -0.540 40.979 42.059 -0.900 0.000 0.985 111 L HN -0.081 nan 8.230 nan 0.000 0.451 112 R N 1.053 121.510 120.500 -0.071 0.000 2.537 112 R HA 0.167 4.510 4.340 0.005 0.000 0.280 112 R C -2.170 174.146 176.300 0.027 0.000 1.058 112 R CA -2.378 53.725 56.100 0.004 0.000 1.057 112 R CB -0.464 29.855 30.300 0.032 0.000 0.973 112 R HN -0.138 nan 8.270 nan 0.000 0.438 113 P HA -0.085 nan 4.420 nan 0.000 0.266 113 P C -0.300 176.969 177.300 -0.051 0.000 1.193 113 P CA 0.067 63.157 63.100 -0.017 0.000 0.770 113 P CB 0.422 32.101 31.700 -0.034 0.000 0.836 114 V N 2.313 122.159 119.914 -0.114 0.000 2.763 114 V HA 0.064 4.187 4.120 0.005 0.000 0.306 114 V C 1.000 176.991 176.094 -0.171 0.000 1.059 114 V CA -0.095 62.112 62.300 -0.155 0.000 1.138 114 V CB -0.237 31.443 31.823 -0.239 0.000 0.940 114 V HN 0.677 nan 8.190 nan 0.000 0.489 115 A N 3.967 126.697 122.820 -0.150 0.000 2.524 115 A HA 0.312 4.635 4.320 0.005 0.000 0.271 115 A C 0.787 178.276 177.584 -0.158 0.000 1.097 115 A CA 0.836 52.792 52.037 -0.135 0.000 0.791 115 A CB -0.401 18.520 19.000 -0.131 0.000 1.028 115 A HN 1.045 nan 8.150 nan 0.000 0.518 125 G N -1.154 107.709 108.800 0.105 0.000 3.329 125 G HA2 0.483 4.446 3.960 0.005 0.000 0.180 125 G HA3 0.483 4.446 3.960 0.005 0.000 0.180 125 G C 0.053 175.164 174.900 0.352 0.000 1.640 125 G CA -0.002 45.275 45.100 0.295 0.000 1.018 125 G HN 0.401 nan 8.290 nan 0.000 0.581 126 F N 0.980 120.979 119.950 0.081 0.000 2.728 126 F HA 0.567 5.096 4.527 0.003 0.000 0.314 126 F C 1.484 177.356 175.800 0.121 0.000 1.094 126 F CA -0.637 57.435 58.000 0.120 0.000 1.217 126 F CB 0.122 39.247 39.000 0.209 0.000 1.056 126 F HN 0.355 nan 8.300 nan 0.000 0.577 127 A N -0.034 122.922 122.820 0.227 0.000 2.296 127 A HA 0.392 4.715 4.320 0.005 0.000 0.264 127 A C -0.383 177.309 177.584 0.180 0.000 1.097 127 A CA -0.330 51.829 52.037 0.204 0.000 0.811 127 A CB -0.091 18.980 19.000 0.119 0.000 1.072 127 A HN 0.032 nan 8.150 nan 0.000 0.495 128 F N 1.484 121.443 119.950 0.015 0.000 2.572 128 F HA 0.234 4.763 4.527 0.003 0.000 0.370 128 F C -1.172 174.543 175.800 -0.142 0.000 1.103 128 F CA -0.809 57.142 58.000 -0.081 0.000 1.286 128 F CB 0.351 39.282 39.000 -0.115 0.000 1.105 128 F HN 0.374 nan 8.300 nan 0.000 0.583 129 P HA 0.183 nan 4.420 nan 0.000 0.297 129 P C 0.052 177.299 177.300 -0.088 0.000 1.307 129 P CA -0.234 62.748 63.100 -0.197 0.000 0.773 129 P CB 0.792 32.267 31.700 -0.374 0.000 1.265 130 N N -0.523 118.130 118.700 -0.079 0.000 1.574 130 N HA -0.420 4.323 4.740 0.005 0.000 0.142 130 N C 1.382 176.899 175.510 0.012 0.000 0.334 130 N CA 2.956 55.981 53.050 -0.041 0.000 1.233 130 N CB -2.006 36.444 38.487 -0.062 0.000 1.379 130 N HN 0.823 nan 8.380 nan 0.000 0.418 131 A N -0.127 122.714 122.820 0.035 0.000 5.391 131 A HA -0.325 3.997 4.320 0.005 0.000 0.315 131 A C 0.770 178.449 177.584 0.158 0.000 1.874 131 A CA 2.552 54.672 52.037 0.139 0.000 0.714 131 A CB -1.476 17.592 19.000 0.112 0.000 1.335 131 A HN 0.778 nan 8.150 nan 0.000 0.382 132 N N 0.709 119.598 118.700 0.316 0.000 2.170 132 N HA 0.248 4.991 4.740 0.005 0.000 0.222 132 N C 0.304 175.886 175.510 0.120 0.000 1.218 132 N CA 0.933 54.062 53.050 0.132 0.000 0.889 132 N CB 1.026 39.496 38.487 -0.028 0.000 1.083 132 N HN 0.789 nan 8.380 nan 0.000 0.520 133 D N 0.899 121.367 120.400 0.115 0.000 2.911 133 D HA -0.207 4.435 4.640 0.005 0.000 0.199 133 D C 0.800 177.133 176.300 0.055 0.000 1.041 133 D CA 0.997 55.028 54.000 0.053 0.000 1.013 133 D CB -1.258 39.560 40.800 0.030 0.000 1.093 133 D HN 0.654 nan 8.370 nan 0.000 0.431 134 H N 0.236 119.292 119.070 -0.024 0.000 2.548 134 H HA 0.171 4.730 4.556 0.005 0.000 0.268 134 H C 2.219 177.543 175.328 -0.008 0.000 0.975 134 H CA 0.844 56.881 56.048 -0.019 0.000 1.195 134 H CB -0.142 29.612 29.762 -0.013 0.000 1.397 134 H HN 0.390 nan 8.280 nan 0.000 0.572 135 I N -0.383 119.844 120.570 -0.571 0.000 3.883 135 I HA 0.082 4.255 4.170 0.005 0.000 0.305 135 I C 0.207 176.225 176.117 -0.165 0.000 1.247 135 I CA 0.140 61.182 61.300 -0.429 0.000 1.350 135 I CB 0.805 38.285 38.000 -0.868 0.000 1.194 135 I HN 0.135 nan 8.210 nan 0.000 0.441 136 S N 0.741 116.338 115.700 -0.171 0.000 2.535 136 S HA 0.446 4.919 4.470 0.005 0.000 0.272 136 S C -2.824 171.746 174.600 -0.049 0.000 1.149 136 S CA -1.133 57.010 58.200 -0.094 0.000 0.888 136 S CB 1.652 64.783 63.200 -0.116 0.000 1.110 136 S HN -0.191 nan 8.310 nan 0.000 0.463 137 P HA 0.398 nan 4.420 nan 0.000 0.274 137 P C -1.025 176.184 177.300 -0.153 0.000 1.237 137 P CA -0.432 62.553 63.100 -0.191 0.000 0.793 137 P CB 0.446 31.980 31.700 -0.276 0.000 0.977 138 M N 0.790 120.285 119.600 -0.175 0.000 2.326 138 M HA 0.224 4.707 4.480 0.005 0.000 0.292 138 M C 0.243 176.480 176.300 -0.104 0.000 1.081 138 M CA -0.553 54.672 55.300 -0.125 0.000 0.919 138 M CB 2.668 35.173 32.600 -0.159 0.000 1.634 138 M HN 0.356 nan 8.290 nan 0.000 0.451 139 T N -0.427 114.087 114.554 -0.067 0.000 2.860 139 T HA 0.202 4.555 4.350 0.005 0.000 0.299 139 T C 0.967 175.677 174.700 0.017 0.000 1.045 139 T CA -0.717 61.371 62.100 -0.020 0.000 1.071 139 T CB 1.064 69.924 68.868 -0.013 0.000 0.985 139 T HN 0.634 nan 8.240 nan 0.000 0.537 140 L N 2.326 123.600 121.223 0.084 0.000 2.021 140 L HA -0.062 4.280 4.340 0.005 0.000 0.215 140 L C 2.844 179.740 176.870 0.043 0.000 1.074 140 L CA 2.634 57.531 54.840 0.094 0.000 0.760 140 L CB -1.470 40.681 42.059 0.154 0.000 0.889 140 L HN 0.973 nan 8.230 nan 0.000 0.433 141 A N -0.708 122.132 122.820 0.032 0.000 1.917 141 A HA -0.320 4.002 4.320 0.005 0.000 0.219 141 A C 2.121 179.704 177.584 -0.002 0.000 1.182 141 A CA 2.493 54.540 52.037 0.016 0.000 0.633 141 A CB -1.104 17.903 19.000 0.011 0.000 0.819 141 A HN 0.748 nan 8.150 nan 0.000 0.448 142 N N -0.557 118.132 118.700 -0.019 0.000 2.216 142 N HA -0.010 4.733 4.740 0.005 0.000 0.183 142 N C 1.658 177.125 175.510 -0.072 0.000 1.017 142 N CA 1.014 54.036 53.050 -0.046 0.000 0.861 142 N CB -0.221 38.233 38.487 -0.055 0.000 0.986 142 N HN 0.429 nan 8.380 nan 0.000 0.428 143 L N 1.198 122.389 121.223 -0.053 0.000 2.046 143 L HA -0.142 4.201 4.340 0.005 0.000 0.208 143 L C 2.248 179.173 176.870 0.091 0.000 1.077 143 L CA 1.021 55.861 54.840 0.000 0.000 0.747 143 L CB -0.205 41.858 42.059 0.005 0.000 0.896 143 L HN 0.083 nan 8.230 nan 0.000 0.432 144 K N -0.228 120.203 120.400 0.052 0.000 2.148 144 K HA -0.180 4.143 4.320 0.005 0.000 0.204 144 K C 1.911 178.528 176.600 0.028 0.000 1.050 144 K CA 0.999 57.322 56.287 0.060 0.000 0.942 144 K CB -0.053 32.471 32.500 0.039 0.000 0.724 144 K HN 0.241 nan 8.250 nan 0.000 0.446 145 E N 1.444 121.636 120.200 -0.013 0.000 2.006 145 E HA -0.146 4.207 4.350 0.005 0.000 0.192 145 E C 2.097 178.641 176.600 -0.093 0.000 0.993 145 E CA 1.236 57.611 56.400 -0.041 0.000 0.808 145 E CB -0.112 29.561 29.700 -0.045 0.000 0.764 145 E HN 0.129 nan 8.360 nan 0.000 0.449 146 R N -1.179 119.204 120.500 -0.195 0.000 2.119 146 R HA -0.200 4.143 4.340 0.005 0.000 0.246 146 R C 1.113 177.113 176.300 -0.501 0.000 1.146 146 R CA 1.951 57.802 56.100 -0.416 0.000 0.962 146 R CB -0.276 29.614 30.300 -0.683 0.000 0.863 146 R HN 0.375 nan 8.270 nan 0.000 0.442 147 Y N 0.166 120.464 120.300 -0.004 0.000 2.607 147 Y HA 0.131 4.685 4.550 0.006 0.000 0.266 147 Y C 1.480 177.377 175.900 -0.005 0.000 1.178 147 Y CA -0.378 57.721 58.100 -0.002 0.000 1.226 147 Y CB 0.465 38.921 38.460 -0.006 0.000 1.144 147 Y HN 0.102 nan 8.280 nan 0.000 0.528 148 K N -0.179 120.267 120.400 0.077 0.000 2.127 148 K HA -0.211 4.112 4.320 0.005 0.000 0.208 148 K C 0.235 176.863 176.600 0.047 0.000 1.047 148 K CA 2.226 58.544 56.287 0.051 0.000 0.927 148 K CB -0.168 32.343 32.500 0.019 0.000 0.716 148 K HN 0.225 nan 8.250 nan 0.000 0.450 149 D N 0.555 120.983 120.400 0.046 0.000 2.342 149 D HA -0.010 4.633 4.640 0.005 0.000 0.221 149 D C -0.257 176.071 176.300 0.047 0.000 1.101 149 D CA 0.082 54.104 54.000 0.037 0.000 0.837 149 D CB -0.055 40.760 40.800 0.024 0.000 0.938 149 D HN 0.196 nan 8.370 nan 0.000 0.508 150 N N 1.567 120.312 118.700 0.074 0.000 2.558 150 N HA 0.024 4.767 4.740 0.005 0.000 0.233 150 N C 1.226 176.758 175.510 0.036 0.000 1.038 150 N CA -0.146 52.942 53.050 0.063 0.000 0.934 150 N CB 1.439 39.987 38.487 0.101 0.000 1.175 150 N HN -0.243 nan 8.380 nan 0.000 0.512 151 V N 2.872 122.798 119.914 0.019 0.000 2.469 151 V HA -0.179 3.944 4.120 0.005 0.000 0.251 151 V C 2.029 178.122 176.094 -0.002 0.000 1.064 151 V CA 1.512 63.817 62.300 0.008 0.000 1.066 151 V CB -0.157 31.668 31.823 0.003 0.000 0.667 151 V HN 0.591 nan 8.190 nan 0.000 0.461 152 E N -0.760 119.434 120.200 -0.010 0.000 2.122 152 E HA -0.020 4.333 4.350 0.005 0.000 0.190 152 E C 2.192 178.769 176.600 -0.038 0.000 0.977 152 E CA 0.934 57.319 56.400 -0.025 0.000 0.820 152 E CB -0.172 29.510 29.700 -0.030 0.000 0.770 152 E HN 0.540 nan 8.360 nan 0.000 0.462 153 M N -0.192 119.382 119.600 -0.044 0.000 2.319 153 M HA -0.029 4.454 4.480 0.005 0.000 0.265 153 M C 1.821 178.098 176.300 -0.038 0.000 1.068 153 M CA 0.789 56.041 55.300 -0.080 0.000 1.118 153 M CB -0.062 32.448 32.600 -0.151 0.000 1.395 153 M HN 0.031 nan 8.290 nan 0.000 0.435 154 M N -0.131 119.468 119.600 -0.001 0.000 2.557 154 M HA -0.085 4.398 4.480 0.005 0.000 0.259 154 M C 1.518 177.816 176.300 -0.004 0.000 1.086 154 M CA 1.392 56.698 55.300 0.010 0.000 1.096 154 M CB -0.926 31.688 32.600 0.023 0.000 1.424 154 M HN 0.175 nan 8.290 nan 0.000 0.488 155 K N -0.038 120.353 120.400 -0.016 0.000 2.365 155 K HA 0.173 4.496 4.320 0.005 0.000 0.197 155 K C 0.493 177.077 176.600 -0.027 0.000 1.042 155 K CA 0.070 56.344 56.287 -0.021 0.000 0.987 155 K CB 0.207 32.692 32.500 -0.025 0.000 0.779 155 K HN 0.262 nan 8.250 nan 0.000 0.484 156 L N 2.947 124.152 121.223 -0.029 0.000 2.439 156 L HA 0.007 4.350 4.340 0.005 0.000 0.269 156 L C 0.416 177.281 176.870 -0.009 0.000 1.179 156 L CA -0.635 54.190 54.840 -0.026 0.000 0.828 156 L CB 0.133 42.169 42.059 -0.039 0.000 1.106 156 L HN 0.260 nan 8.230 nan 0.000 0.467 157 N N 0.587 119.296 118.700 0.015 0.000 2.326 157 N HA -0.028 4.715 4.740 0.005 0.000 0.239 157 N C 0.249 175.787 175.510 0.047 0.000 1.301 157 N CA -0.383 52.698 53.050 0.053 0.000 0.909 157 N CB 0.385 38.925 38.487 0.088 0.000 1.156 157 N HN 0.423 nan 8.380 nan 0.000 0.462 158 D N -0.126 120.293 120.400 0.031 0.000 2.144 158 D HA -0.096 4.547 4.640 0.005 0.000 0.199 158 D C 1.677 177.724 176.300 -0.421 0.000 0.984 158 D CA 1.039 54.953 54.000 -0.143 0.000 0.834 158 D CB -0.199 40.550 40.800 -0.084 0.000 0.955 158 D HN 0.557 nan 8.370 nan 0.000 0.465 159 I N 0.990 121.418 120.570 -0.236 0.000 2.202 159 I HA -0.227 3.946 4.170 0.005 0.000 0.242 159 I C 2.401 178.417 176.117 -0.167 0.000 1.091 159 I CA 1.013 62.115 61.300 -0.330 0.000 1.368 159 I CB -0.107 37.739 38.000 -0.255 0.000 1.058 159 I HN -0.067 nan 8.210 nan 0.000 0.410 160 A N 0.271 123.131 122.820 0.068 0.000 1.969 160 A HA -0.181 4.142 4.320 0.005 0.000 0.218 160 A C 2.201 179.758 177.584 -0.046 0.000 1.169 160 A CA 1.257 53.334 52.037 0.067 0.000 0.635 160 A CB -0.636 18.458 19.000 0.156 0.000 0.810 160 A HN 0.385 nan 8.150 nan 0.000 0.445 161 L N -0.461 120.710 121.223 -0.087 0.000 2.027 161 L HA -0.143 4.200 4.340 0.005 0.000 0.206 161 L C 2.577 179.382 176.870 -0.107 0.000 1.074 161 L CA 2.208 56.978 54.840 -0.117 0.000 0.745 161 L CB -0.854 41.144 42.059 -0.101 0.000 0.898 161 L HN 0.520 nan 8.230 nan 0.000 0.433 162 c N 0.034 118.538 118.600 -0.160 0.000 2.413 162 c HA -0.176 4.397 4.570 0.005 0.000 0.276 162 c C 3.035 177.121 174.090 -0.006 0.000 1.248 162 c CA 1.218 57.501 56.329 -0.077 0.000 1.742 162 c CB -1.033 41.374 42.510 -0.172 0.000 2.017 162 c HN 0.628 nan 8.230 nan 0.000 0.481 163 R N 0.219 120.679 120.500 -0.065 0.000 2.073 163 R HA -0.065 4.278 4.340 0.005 0.000 0.229 163 R C 2.118 178.389 176.300 -0.048 0.000 1.120 163 R CA 2.310 58.375 56.100 -0.058 0.000 0.967 163 R CB -1.232 29.023 30.300 -0.075 0.000 0.862 163 R HN 0.594 nan 8.270 nan 0.000 0.436 164 T N 0.010 114.525 114.554 -0.066 0.000 2.701 164 T HA -0.144 4.209 4.350 0.005 0.000 0.263 164 T C 1.539 176.163 174.700 -0.126 0.000 1.040 164 T CA 1.729 63.762 62.100 -0.110 0.000 1.147 164 T CB -0.519 68.256 68.868 -0.156 0.000 0.865 164 T HN 0.517 nan 8.240 nan 0.000 0.426 165 H N 1.862 120.816 119.070 -0.193 0.000 2.252 165 H HA -0.129 4.430 4.556 0.005 0.000 0.292 165 H C 2.238 177.586 175.328 0.032 0.000 1.082 165 H CA 2.245 58.240 56.048 -0.088 0.000 1.229 165 H CB -0.728 29.079 29.762 0.074 0.000 1.353 165 H HN 0.288 nan 8.280 nan 0.000 0.488 166 A N 0.768 123.587 122.820 -0.002 0.000 1.917 166 A HA -0.147 4.176 4.320 0.005 0.000 0.219 166 A C 2.575 180.168 177.584 0.015 0.000 1.182 166 A CA 2.210 54.244 52.037 -0.004 0.000 0.633 166 A CB -1.456 17.556 19.000 0.021 0.000 0.819 166 A HN 0.704 nan 8.150 nan 0.000 0.448 167 A N -0.073 122.721 122.820 -0.044 0.000 2.209 167 A HA 0.111 4.434 4.320 0.005 0.000 0.212 167 A C 2.207 179.735 177.584 -0.093 0.000 1.158 167 A CA 1.617 53.626 52.037 -0.046 0.000 0.742 167 A CB -0.676 18.285 19.000 -0.065 0.000 0.790 167 A HN 0.964 nan 8.150 nan 0.000 0.472 168 S N -1.220 114.338 115.700 -0.236 0.000 2.527 168 S HA 0.220 4.692 4.470 0.005 0.000 0.222 168 S C 0.137 174.500 174.600 -0.395 0.000 0.985 168 S CA -0.324 57.657 58.200 -0.366 0.000 0.921 168 S CB -0.466 62.415 63.200 -0.531 0.000 0.772 168 S HN 0.207 nan 8.310 nan 0.000 0.529 169 F N 1.989 121.904 119.950 -0.059 0.000 2.410 169 F HA 0.576 5.105 4.527 0.004 0.000 0.348 169 F C 0.419 176.275 175.800 0.092 0.000 1.106 169 F CA -0.826 57.170 58.000 -0.007 0.000 1.163 169 F CB 1.147 40.098 39.000 -0.081 0.000 1.129 169 F HN -0.116 nan 8.300 nan 0.000 0.516 178 N N 1.807 120.545 118.700 0.062 0.000 2.362 178 N HA 0.058 4.801 4.740 0.005 0.000 0.204 178 N C -0.800 174.720 175.510 0.016 0.000 1.166 178 N CA 0.152 53.219 53.050 0.029 0.000 0.831 178 N CB 0.042 38.529 38.487 -0.000 0.000 1.008 178 N HN 0.584 nan 8.380 nan 0.000 0.472 179 Y N 2.436 122.725 120.300 -0.018 0.000 2.637 179 Y HA 0.049 4.604 4.550 0.009 0.000 0.350 179 Y C 0.020 175.855 175.900 -0.108 0.000 1.069 179 Y CA -0.111 57.956 58.100 -0.054 0.000 1.397 179 Y CB 0.066 38.506 38.460 -0.032 0.000 1.163 179 Y HN -0.165 nan 8.280 nan 0.000 0.527 180 R N 4.116 124.466 120.500 -0.249 0.000 2.750 180 R HA 0.332 4.675 4.340 0.005 0.000 0.281 180 R C -0.888 175.271 176.300 -0.235 0.000 0.972 180 R CA -0.951 55.075 56.100 -0.123 0.000 0.912 180 R CB 1.175 31.439 30.300 -0.061 0.000 1.187 180 R HN 0.707 nan 8.270 nan 0.000 0.464 181 H N 2.532 121.655 119.070 0.087 0.000 2.525 181 H HA 0.245 4.805 4.556 0.007 0.000 0.339 181 H C -1.800 173.535 175.328 0.011 0.000 1.109 181 H CA -1.372 54.746 56.048 0.116 0.000 1.352 181 H CB 1.037 30.964 29.762 0.274 0.000 1.461 181 H HN 0.250 nan 8.280 nan 0.000 0.533 182 P HA 0.289 nan 4.420 nan 0.000 0.274 182 P C -0.972 176.311 177.300 -0.027 0.000 1.246 182 P CA -0.463 62.605 63.100 -0.053 0.000 0.795 182 P CB 1.187 32.816 31.700 -0.118 0.000 1.006 183 A N 0.817 123.547 122.820 -0.151 0.000 2.469 183 A HA 0.650 4.973 4.320 0.005 0.000 0.299 183 A C -1.229 176.278 177.584 -0.129 0.000 1.098 183 A CA -0.676 51.323 52.037 -0.063 0.000 0.737 183 A CB 1.494 20.487 19.000 -0.012 0.000 1.312 183 A HN 0.281 nan 8.150 nan 0.000 0.414 184 V N 1.384 121.307 119.914 0.015 0.000 2.444 184 V HA 0.346 4.469 4.120 0.005 0.000 0.294 184 V C -1.324 174.872 176.094 0.170 0.000 1.022 184 V CA -0.381 61.949 62.300 0.051 0.000 0.850 184 V CB 1.255 33.096 31.823 0.030 0.000 0.992 184 V HN 0.783 nan 8.190 nan 0.000 0.426 185 Y N 3.903 124.207 120.300 0.006 0.000 2.335 185 Y HA 0.488 5.041 4.550 0.005 0.000 0.339 185 Y C 0.041 175.983 175.900 0.069 0.000 0.987 185 Y CA -1.110 57.013 58.100 0.037 0.000 1.140 185 Y CB 1.273 39.721 38.460 -0.019 0.000 1.173 185 Y HN 0.687 nan 8.280 nan 0.000 0.486 186 D N 5.391 125.571 120.400 -0.366 0.000 2.428 186 D HA 0.054 4.697 4.640 0.005 0.000 0.221 186 D C 0.728 176.664 176.300 -0.607 0.000 1.123 186 D CA 0.103 53.923 54.000 -0.299 0.000 0.869 186 D CB 0.809 41.552 40.800 -0.095 0.000 1.032 186 D HN 0.914 nan 8.370 nan 0.000 0.506 187 E N 2.930 122.890 120.200 -0.400 0.000 2.268 187 E HA -0.205 4.147 4.350 0.005 0.000 0.195 187 E C 1.355 177.895 176.600 -0.100 0.000 0.995 187 E CA 0.747 56.997 56.400 -0.251 0.000 0.836 187 E CB 0.408 30.167 29.700 0.099 0.000 0.763 187 E HN 0.154 nan 8.360 nan 0.000 0.491 188 K N 0.924 121.285 120.400 -0.066 0.000 2.007 188 K HA -0.106 4.217 4.320 0.005 0.000 0.206 188 K C 1.538 178.118 176.600 -0.032 0.000 1.047 188 K CA 1.380 57.658 56.287 -0.016 0.000 0.937 188 K CB 0.100 32.604 32.500 0.007 0.000 0.718 188 K HN -0.032 nan 8.250 nan 0.000 0.438 189 E N 1.300 121.465 120.200 -0.059 0.000 2.511 189 E HA -0.031 4.322 4.350 0.005 0.000 0.196 189 E C -0.499 176.050 176.600 -0.084 0.000 1.066 189 E CA 0.222 56.591 56.400 -0.052 0.000 0.871 189 E CB -0.145 29.540 29.700 -0.025 0.000 0.863 189 E HN 0.298 nan 8.360 nan 0.000 0.520 190 K N 0.865 121.171 120.400 -0.158 0.000 3.540 190 K HA -0.152 4.171 4.320 0.005 0.000 0.274 190 K C -0.621 175.940 176.600 -0.065 0.000 0.890 190 K CA 0.660 56.878 56.287 -0.115 0.000 0.701 190 K CB -1.652 30.897 32.500 0.082 0.000 1.523 190 K HN -0.009 nan 8.250 nan 0.000 0.450 191 T N 0.267 114.679 114.554 -0.237 0.000 2.928 191 T HA 0.257 4.610 4.350 0.005 0.000 0.296 191 T C -0.882 173.734 174.700 -0.140 0.000 1.000 191 T CA -0.647 61.366 62.100 -0.146 0.000 0.989 191 T CB 1.522 70.289 68.868 -0.168 0.000 1.005 191 T HN 0.426 nan 8.240 nan 0.000 0.442 192 c N 5.892 124.463 118.600 -0.048 0.000 2.285 192 c HA 0.479 5.052 4.570 0.005 0.000 0.335 192 c C -0.156 173.812 174.090 -0.203 0.000 1.267 192 c CA -0.492 55.883 56.329 0.077 0.000 1.762 192 c CB -1.190 41.397 42.510 0.128 0.000 2.365 192 c HN 0.849 nan 8.230 nan 0.000 0.527 193 H N 6.412 125.507 119.070 0.041 0.000 2.511 193 H HA 0.307 4.866 4.556 0.004 0.000 0.328 193 H C -0.380 174.954 175.328 0.010 0.000 1.044 193 H CA -0.308 55.739 56.048 -0.002 0.000 1.212 193 H CB 1.237 30.956 29.762 -0.070 0.000 1.428 193 H HN 0.616 nan 8.280 nan 0.000 0.483 194 M N 3.741 123.391 119.600 0.082 0.000 2.211 194 M HA 0.219 4.702 4.480 0.005 0.000 0.356 194 M C -0.054 176.419 176.300 0.288 0.000 1.216 194 M CA -0.193 55.124 55.300 0.029 0.000 1.134 194 M CB 0.979 33.315 32.600 -0.441 0.000 1.564 194 M HN 0.280 nan 8.290 nan 0.000 0.463 195 L N 2.975 124.395 121.223 0.329 0.000 2.264 195 L HA 0.184 4.526 4.340 0.005 0.000 0.289 195 L C 0.368 177.548 176.870 0.517 0.000 1.044 195 L CA -0.341 54.744 54.840 0.408 0.000 0.807 195 L CB 0.768 43.036 42.059 0.348 0.000 1.192 195 L HN 0.741 nan 8.230 nan 0.000 0.425 196 Y N 4.668 125.089 120.300 0.200 0.000 2.314 196 Y HA 0.139 4.693 4.550 0.007 0.000 0.294 196 Y C 0.737 176.652 175.900 0.024 0.000 1.119 196 Y CA 0.590 58.564 58.100 -0.210 0.000 1.179 196 Y CB 0.434 38.511 38.460 -0.639 0.000 1.025 196 Y HN 0.320 nan 8.280 nan 0.000 0.541 197 L N 0.984 122.278 121.223 0.118 0.000 2.265 197 L HA 0.193 4.536 4.340 0.005 0.000 0.288 197 L C 1.044 178.071 176.870 0.262 0.000 1.058 197 L CA -0.157 54.711 54.840 0.046 0.000 0.809 197 L CB 1.270 43.199 42.059 -0.215 0.000 1.179 197 L HN 0.034 nan 8.230 nan 0.000 0.429 198 S N 1.630 117.460 115.700 0.217 0.000 2.528 198 S HA 0.110 4.583 4.470 0.005 0.000 0.219 198 S C 1.016 175.784 174.600 0.280 0.000 0.985 198 S CA -0.066 58.291 58.200 0.261 0.000 0.914 198 S CB 0.285 63.596 63.200 0.186 0.000 0.776 198 S HN 0.752 nan 8.310 nan 0.000 0.526 199 A N 1.233 124.221 122.820 0.280 0.000 2.498 199 A HA 0.285 4.608 4.320 0.005 0.000 0.239 199 A C 0.739 178.643 177.584 0.534 0.000 1.068 199 A CA 0.038 52.297 52.037 0.370 0.000 0.766 199 A CB 0.255 19.505 19.000 0.416 0.000 1.003 199 A HN 0.423 nan 8.150 nan 0.000 0.497 200 Q N -0.294 119.778 119.800 0.453 0.000 2.288 200 Q HA 0.212 4.555 4.340 0.005 0.000 0.256 200 Q C -0.017 176.168 176.000 0.308 0.000 0.835 200 Q CA 0.312 56.294 55.803 0.298 0.000 0.958 200 Q CB 0.976 29.747 28.738 0.055 0.000 1.125 200 Q HN 0.868 nan 8.270 nan 0.000 0.513 201 E N 0.789 121.090 120.200 0.168 0.000 2.321 201 E HA 0.262 4.615 4.350 0.005 0.000 0.278 201 E C -1.657 174.542 176.600 -0.668 0.000 0.902 201 E CA -0.425 55.804 56.400 -0.284 0.000 0.758 201 E CB 1.200 30.790 29.700 -0.183 0.000 1.213 201 E HN -0.019 nan 8.360 nan 0.000 0.426 202 N N 6.419 124.351 118.700 -1.279 0.000 2.690 202 N HA 0.270 5.013 4.740 0.005 0.000 0.255 202 N C -1.280 173.880 175.510 -0.582 0.000 1.195 202 N CA -0.091 52.447 53.050 -0.853 0.000 0.790 202 N CB 0.617 38.514 38.487 -0.983 0.000 1.216 202 N HN 0.517 nan 8.380 nan 0.000 0.528 208 c N 2.921 121.621 118.600 0.166 0.000 2.717 208 c HA 0.787 5.360 4.570 0.005 0.000 0.306 208 c C -0.643 173.488 174.090 0.068 0.000 1.225 208 c CA -0.184 56.185 56.329 0.068 0.000 1.658 208 c CB -2.109 40.419 42.510 0.030 0.000 1.714 208 c HN 0.623 nan 8.230 nan 0.000 0.463 217 A N 0.342 123.201 122.820 0.065 0.000 2.178 217 A HA 0.266 4.589 4.320 0.005 0.000 0.211 217 A C 0.745 178.383 177.584 0.090 0.000 1.157 217 A CA 0.598 52.673 52.037 0.064 0.000 0.780 217 A CB 0.345 19.373 19.000 0.046 0.000 0.828 217 A HN 0.246 nan 8.150 nan 0.000 0.476 218 V N -1.058 118.922 119.914 0.111 0.000 2.581 218 V HA 0.606 4.729 4.120 0.005 0.000 0.303 218 V C -0.804 175.439 176.094 0.247 0.000 1.041 218 V CA -1.147 61.244 62.300 0.152 0.000 0.907 218 V CB 1.503 33.387 31.823 0.101 0.000 0.994 218 V HN 0.338 nan 8.190 nan 0.000 0.442 219 F N 7.054 127.076 119.950 0.121 0.000 2.405 219 F HA 0.499 5.029 4.527 0.005 0.000 0.358 219 F C 0.092 176.058 175.800 0.277 0.000 1.151 219 F CA -0.533 57.589 58.000 0.203 0.000 1.161 219 F CB -0.069 39.054 39.000 0.205 0.000 1.245 219 F HN 0.557 nan 8.300 nan 0.000 0.545 220 c N 7.058 125.712 118.600 0.090 0.000 2.341 220 c HA 0.739 5.312 4.570 0.005 0.000 0.338 220 c C -0.460 173.616 174.090 -0.022 0.000 1.257 220 c CA -0.588 55.689 56.329 -0.088 0.000 1.883 220 c CB -0.068 42.430 42.510 -0.020 0.000 2.334 220 c HN 0.858 nan 8.230 nan 0.000 0.524 221 F N 1.040 120.859 119.950 -0.218 0.000 2.741 221 F HA 0.805 5.334 4.527 0.003 0.000 0.311 221 F C -0.999 174.728 175.800 -0.123 0.000 1.149 221 F CA -1.173 56.730 58.000 -0.162 0.000 0.930 221 F CB 1.219 40.118 39.000 -0.167 0.000 1.312 221 F HN 0.600 nan 8.300 nan 0.000 0.450 222 K N 0.000 120.429 120.400 0.049 0.000 2.568 222 K HA 0.656 4.979 4.320 0.005 0.000 0.273 222 K C -3.585 172.990 176.600 -0.043 0.000 0.951 222 K CA -1.976 54.284 56.287 -0.045 0.000 0.854 222 K CB 2.565 35.022 32.500 -0.072 0.000 1.424 222 K HN 0.359 nan 8.250 nan 0.000 0.427 223 P HA 0.315 nan 4.420 nan 0.000 0.277 223 P C -1.193 176.189 177.300 0.138 0.000 1.240 223 P CA 0.205 63.279 63.100 -0.043 0.000 0.798 223 P CB 0.883 32.591 31.700 0.013 0.000 0.979 224 D N 0.456 120.906 120.400 0.083 0.000 2.639 224 D HA 0.331 4.974 4.640 0.005 0.000 0.271 224 D C -1.297 174.932 176.300 -0.117 0.000 1.254 224 D CA -0.452 53.624 54.000 0.127 0.000 0.810 224 D CB 1.845 42.723 40.800 0.130 0.000 1.351 224 D HN 0.164 nan 8.370 nan 0.000 0.427 225 K N 1.210 121.530 120.400 -0.133 0.000 2.376 225 K HA 0.562 4.884 4.320 0.005 0.000 0.257 225 K C -1.131 175.427 176.600 -0.070 0.000 0.939 225 K CA -0.756 55.436 56.287 -0.157 0.000 0.809 225 K CB 1.816 34.113 32.500 -0.338 0.000 1.121 225 K HN 0.477 nan 8.250 nan 0.000 0.425 226 D N -0.438 119.909 120.400 -0.087 0.000 2.677 226 D HA 0.004 4.647 4.640 0.005 0.000 0.298 226 D C 0.550 176.731 176.300 -0.200 0.000 1.250 226 D CA -0.754 53.134 54.000 -0.186 0.000 0.888 226 D CB 0.586 41.222 40.800 -0.273 0.000 1.397 226 D HN 0.418 nan 8.370 nan 0.000 0.461 227 E N -0.438 119.654 120.200 -0.181 0.000 2.118 227 E HA -0.211 4.142 4.350 0.005 0.000 0.195 227 E C 1.493 178.005 176.600 -0.146 0.000 0.992 227 E CA 1.733 58.053 56.400 -0.133 0.000 0.804 227 E CB -0.016 29.624 29.700 -0.101 0.000 0.741 227 E HN 0.446 nan 8.360 nan 0.000 0.458 228 S N -0.595 114.947 115.700 -0.263 0.000 2.474 228 S HA -0.089 4.383 4.470 0.005 0.000 0.235 228 S C 1.159 175.690 174.600 -0.114 0.000 0.997 228 S CA 0.458 58.516 58.200 -0.235 0.000 0.949 228 S CB -0.200 62.798 63.200 -0.338 0.000 0.766 228 S HN 0.230 nan 8.310 nan 0.000 0.517 229 F N 2.209 122.129 119.950 -0.049 0.000 2.664 229 F HA 0.346 4.877 4.527 0.006 0.000 0.303 229 F C 2.002 177.754 175.800 -0.081 0.000 1.092 229 F CA -1.053 56.919 58.000 -0.047 0.000 1.305 229 F CB -0.487 38.455 39.000 -0.096 0.000 1.054 229 F HN 0.484 nan 8.300 nan 0.000 0.565 230 E N 0.085 120.316 120.200 0.052 0.000 2.265 230 E HA -0.177 4.175 4.350 0.005 0.000 0.196 230 E C 0.840 177.416 176.600 -0.040 0.000 0.996 230 E CA 1.332 57.699 56.400 -0.056 0.000 0.832 230 E CB -0.278 29.374 29.700 -0.079 0.000 0.756 230 E HN 0.253 nan 8.360 nan 0.000 0.491 231 N N 0.596 119.330 118.700 0.056 0.000 2.280 231 N HA 0.141 4.884 4.740 0.005 0.000 0.192 231 N C 0.081 175.642 175.510 0.086 0.000 1.109 231 N CA 0.162 53.273 53.050 0.102 0.000 0.855 231 N CB 0.557 39.089 38.487 0.076 0.000 0.974 231 N HN 0.217 nan 8.380 nan 0.000 0.482 232 L N 1.149 122.418 121.223 0.076 0.000 2.375 232 L HA 0.360 4.703 4.340 0.005 0.000 0.271 232 L C -0.101 176.794 176.870 0.042 0.000 1.107 232 L CA -0.522 54.352 54.840 0.056 0.000 0.806 232 L CB 1.418 43.524 42.059 0.079 0.000 1.146 232 L HN -0.263 nan 8.230 nan 0.000 0.447 233 V N 2.251 122.175 119.914 0.016 0.000 2.447 233 V HA 0.193 4.316 4.120 0.005 0.000 0.292 233 V C -0.861 175.187 176.094 -0.076 0.000 1.021 233 V CA -0.699 61.530 62.300 -0.118 0.000 0.850 233 V CB 1.338 33.052 31.823 -0.182 0.000 1.005 233 V HN 0.471 nan 8.190 nan 0.000 0.426 234 Y N 6.071 126.251 120.300 -0.200 0.000 2.365 234 Y HA 0.681 5.231 4.550 0.001 0.000 0.340 234 Y C -0.585 175.241 175.900 -0.123 0.000 1.016 234 Y CA -0.399 57.635 58.100 -0.110 0.000 1.196 234 Y CB 0.917 39.310 38.460 -0.111 0.000 1.167 234 Y HN 0.568 nan 8.280 nan 0.000 0.509 235 L N 7.051 127.937 121.223 -0.561 0.000 2.343 235 L HA 0.395 4.738 4.340 0.005 0.000 0.278 235 L C -0.011 176.621 176.870 -0.396 0.000 0.996 235 L CA -0.772 53.854 54.840 -0.358 0.000 0.831 235 L CB 1.714 43.627 42.059 -0.243 0.000 1.232 235 L HN 0.737 nan 8.230 nan 0.000 0.413 236 S N 1.480 117.056 115.700 -0.207 0.000 2.645 236 S HA 0.192 4.665 4.470 0.005 0.000 0.266 236 S C 0.996 175.530 174.600 -0.109 0.000 1.258 236 S CA -0.456 57.663 58.200 -0.136 0.000 0.990 236 S CB 1.198 64.379 63.200 -0.032 0.000 0.967 236 S HN 0.727 nan 8.310 nan 0.000 0.556 237 K N 1.025 121.368 120.400 -0.094 0.000 2.360 237 K HA 0.035 4.358 4.320 0.005 0.000 0.201 237 K C 0.851 177.411 176.600 -0.068 0.000 1.046 237 K CA 1.340 57.580 56.287 -0.079 0.000 0.945 237 K CB -0.434 32.015 32.500 -0.085 0.000 0.750 237 K HN 0.445 nan 8.250 nan 0.000 0.464 238 N N 0.713 119.374 118.700 -0.066 0.000 2.336 238 N HA 0.034 4.776 4.740 0.005 0.000 0.189 238 N C -0.554 174.936 175.510 -0.033 0.000 1.113 238 N CA 0.015 53.032 53.050 -0.053 0.000 0.858 238 N CB 0.269 38.716 38.487 -0.066 0.000 0.970 238 N HN -0.011 nan 8.380 nan 0.000 0.471 239 V N 2.770 122.666 119.914 -0.029 0.000 2.557 239 V HA -0.091 4.031 4.120 0.005 0.000 0.301 239 V C 0.921 177.048 176.094 0.055 0.000 1.026 239 V CA 0.049 62.354 62.300 0.008 0.000 1.137 239 V CB -0.104 31.698 31.823 -0.035 0.000 0.917 239 V HN 0.159 nan 8.190 nan 0.000 0.484 240 R N 4.546 125.107 120.500 0.102 0.000 2.585 240 R HA 0.018 4.360 4.340 0.005 0.000 0.275 240 R C 0.979 177.403 176.300 0.207 0.000 1.018 240 R CA -0.272 55.901 56.100 0.122 0.000 1.072 240 R CB 0.131 30.504 30.300 0.123 0.000 0.953 240 R HN 0.615 nan 8.270 nan 0.000 0.419 241 N N 1.952 120.724 118.700 0.119 0.000 2.309 241 N HA -0.128 4.614 4.740 0.005 0.000 0.182 241 N C 0.410 175.925 175.510 0.010 0.000 1.018 241 N CA 1.177 54.299 53.050 0.120 0.000 0.876 241 N CB -0.001 38.503 38.487 0.029 0.000 0.972 241 N HN 0.615 nan 8.380 nan 0.000 0.434 242 D N 0.173 120.546 120.400 -0.045 0.000 2.460 242 D HA -0.058 4.585 4.640 0.005 0.000 0.229 242 D C 1.617 177.793 176.300 -0.208 0.000 1.170 242 D CA -0.476 53.408 54.000 -0.193 0.000 0.827 242 D CB -1.102 39.622 40.800 -0.126 0.000 0.973 242 D HN 0.418 nan 8.370 nan 0.000 0.496 243 W N 2.273 123.583 121.300 0.016 0.000 2.303 243 W HA -0.266 4.395 4.660 0.001 0.000 0.287 243 W C 0.568 177.120 176.519 0.056 0.000 1.213 243 W CA 1.216 58.588 57.345 0.045 0.000 1.203 243 W CB -0.909 28.594 29.460 0.071 0.000 1.136 243 W HN 0.073 nan 8.180 nan 0.000 0.547 244 D N 0.955 120.853 120.400 -0.837 0.000 2.269 244 D HA -0.147 4.496 4.640 0.005 0.000 0.208 244 D C 1.475 177.603 176.300 -0.287 0.000 0.963 244 D CA 1.001 54.557 54.000 -0.740 0.000 0.864 244 D CB -0.570 39.536 40.800 -1.156 0.000 0.936 244 D HN 0.312 nan 8.370 nan 0.000 0.505 245 K N -0.355 119.903 120.400 -0.237 0.000 2.354 245 K HA 0.131 4.454 4.320 0.005 0.000 0.194 245 K C 1.520 178.055 176.600 -0.108 0.000 1.045 245 K CA 0.030 56.224 56.287 -0.156 0.000 1.026 245 K CB 0.745 33.156 32.500 -0.148 0.000 0.866 245 K HN -0.087 nan 8.250 nan 0.000 0.530 246 K N -0.192 120.174 120.400 -0.057 0.000 2.373 246 K HA 0.199 4.522 4.320 0.005 0.000 0.200 246 K C 0.264 176.867 176.600 0.006 0.000 1.054 246 K CA 0.143 56.416 56.287 -0.024 0.000 1.065 246 K CB 0.812 33.317 32.500 0.008 0.000 0.886 246 K HN 0.013 nan 8.250 nan 0.000 0.546 247 c N 1.145 119.783 118.600 0.064 0.000 2.889 247 c HA 0.473 5.046 4.570 0.005 0.000 0.307 247 c C -2.567 171.583 174.090 0.101 0.000 1.251 247 c CA -1.703 54.700 56.329 0.124 0.000 1.593 247 c CB 2.114 44.804 42.510 0.300 0.000 2.104 247 c HN 0.069 nan 8.230 nan 0.000 0.476 248 P HA 0.286 nan 4.420 nan 0.000 0.271 248 P C 0.095 177.569 177.300 0.290 0.000 1.216 248 P CA 0.243 63.445 63.100 0.171 0.000 0.771 248 P CB 0.706 32.569 31.700 0.272 0.000 0.864 249 R N 2.941 123.546 120.500 0.176 0.000 3.749 249 R HA 0.122 4.465 4.340 0.005 0.000 0.142 249 R C -0.093 176.188 176.300 -0.031 0.000 0.750 249 R CA -0.058 55.997 56.100 -0.075 0.000 1.004 249 R CB 0.135 30.277 30.300 -0.263 0.000 1.509 249 R HN 0.371 nan 8.270 nan 0.000 0.494 250 K N 1.678 122.091 120.400 0.021 0.000 2.202 250 K HA 0.225 4.547 4.320 0.005 0.000 0.264 250 K C -0.717 175.970 176.600 0.144 0.000 1.010 250 K CA -0.504 55.809 56.287 0.044 0.000 0.940 250 K CB 0.602 33.118 32.500 0.027 0.000 0.983 250 K HN 0.043 nan 8.250 nan 0.000 0.475 251 N N 1.877 120.652 118.700 0.125 0.000 2.524 251 N HA 0.172 4.915 4.740 0.005 0.000 0.283 251 N C -0.594 174.986 175.510 0.117 0.000 1.142 251 N CA -0.382 52.749 53.050 0.134 0.000 0.984 251 N CB 0.914 39.475 38.487 0.124 0.000 1.155 251 N HN 0.456 nan 8.380 nan 0.000 0.467 252 L N 1.625 122.898 121.223 0.085 0.000 2.272 252 L HA 0.342 4.685 4.340 0.005 0.000 0.284 252 L C 1.272 178.201 176.870 0.100 0.000 1.045 252 L CA -0.749 54.145 54.840 0.089 0.000 0.842 252 L CB 0.681 42.749 42.059 0.015 0.000 1.224 252 L HN 0.466 nan 8.230 nan 0.000 0.430 253 G N 1.639 110.517 108.800 0.130 0.000 2.569 253 G HA2 0.075 4.038 3.960 0.005 0.000 0.249 253 G HA3 0.075 4.038 3.960 0.005 0.000 0.249 253 G C 0.540 175.547 174.900 0.179 0.000 1.216 253 G CA -0.326 44.859 45.100 0.142 0.000 0.845 253 G HN 0.830 nan 8.290 nan 0.000 0.568 254 N N -1.760 117.036 118.700 0.160 0.000 2.708 254 N HA -0.175 4.567 4.740 0.005 0.000 0.249 254 N C 0.046 175.679 175.510 0.206 0.000 1.097 254 N CA 1.375 54.517 53.050 0.153 0.000 0.710 254 N CB -1.267 37.297 38.487 0.128 0.000 1.032 254 N HN 1.234 nan 8.380 nan 0.000 0.551 255 A N -0.081 122.862 122.820 0.206 0.000 2.574 255 A HA 0.662 4.985 4.320 0.005 0.000 0.297 255 A C -0.395 177.209 177.584 0.033 0.000 1.062 255 A CA -0.860 51.285 52.037 0.179 0.000 0.686 255 A CB 1.814 20.955 19.000 0.235 0.000 1.285 255 A HN 0.228 nan 8.150 nan 0.000 0.403 256 K N 1.227 121.562 120.400 -0.108 0.000 2.375 256 K HA 0.741 5.064 4.320 0.005 0.000 0.249 256 K C -1.360 175.101 176.600 -0.232 0.000 0.942 256 K CA -0.582 55.554 56.287 -0.252 0.000 0.806 256 K CB 1.598 33.725 32.500 -0.622 0.000 1.227 256 K HN 0.414 nan 8.250 nan 0.000 0.430 257 F N 0.744 120.660 119.950 -0.057 0.000 2.496 257 F HA 0.360 4.892 4.527 0.009 0.000 0.344 257 F C 1.298 176.938 175.800 -0.267 0.000 1.155 257 F CA 0.940 58.872 58.000 -0.112 0.000 1.302 257 F CB 1.348 40.433 39.000 0.141 0.000 1.159 257 F HN 0.879 nan 8.300 nan 0.000 0.595 258 G N 1.716 110.474 108.800 -0.070 0.000 2.815 258 G HA2 0.656 4.619 3.960 0.005 0.000 0.305 258 G HA3 0.656 4.619 3.960 0.005 0.000 0.305 258 G C -1.989 172.803 174.900 -0.179 0.000 1.277 258 G CA -0.905 44.079 45.100 -0.194 0.000 0.795 258 G HN 0.481 nan 8.290 nan 0.000 0.528 259 L N 0.312 121.452 121.223 -0.139 0.000 2.365 259 L HA 0.460 4.803 4.340 0.005 0.000 0.273 259 L C -0.746 176.158 176.870 0.057 0.000 1.000 259 L CA -0.751 54.047 54.840 -0.070 0.000 0.819 259 L CB 2.591 44.582 42.059 -0.114 0.000 1.284 259 L HN 0.610 nan 8.230 nan 0.000 0.418 260 W N 4.689 125.939 121.300 -0.083 0.000 2.335 260 W HA 0.485 5.148 4.660 0.004 0.000 0.306 260 W C -1.452 175.052 176.519 -0.026 0.000 1.216 260 W CA -0.441 56.890 57.345 -0.023 0.000 1.237 260 W CB 1.465 30.949 29.460 0.041 0.000 1.243 260 W HN 0.143 nan 8.180 nan 0.000 0.493 261 V N 7.029 126.690 119.914 -0.421 0.000 2.327 261 V HA -0.015 4.108 4.120 0.005 0.000 0.272 261 V C -0.001 175.809 176.094 -0.472 0.000 1.019 261 V CA -0.583 61.521 62.300 -0.326 0.000 0.814 261 V CB 0.765 32.455 31.823 -0.222 0.000 1.040 261 V HN 0.663 nan 8.190 nan 0.000 0.440 262 D N 4.334 124.507 120.400 -0.378 0.000 2.810 262 D HA -0.153 4.490 4.640 0.005 0.000 0.224 262 D C 1.200 177.349 176.300 -0.252 0.000 1.222 262 D CA 2.147 56.008 54.000 -0.232 0.000 0.698 262 D CB -0.954 39.772 40.800 -0.122 0.000 0.961 262 D HN 1.332 nan 8.370 nan 0.000 0.403 263 G N -0.139 108.236 108.800 -0.709 0.000 2.179 263 G HA2 -0.269 3.694 3.960 0.005 0.000 0.220 263 G HA3 -0.269 3.694 3.960 0.005 0.000 0.220 263 G C 0.094 174.499 174.900 -0.824 0.000 0.990 263 G CA 0.095 44.870 45.100 -0.541 0.000 0.646 263 G HN 0.789 nan 8.290 nan 0.000 0.517 264 N N -1.126 116.818 118.700 -1.260 0.000 2.396 264 N HA 0.518 5.261 4.740 0.005 0.000 0.275 264 N C -0.632 174.398 175.510 -0.800 0.000 1.218 264 N CA 0.061 52.615 53.050 -0.828 0.000 0.812 264 N CB 1.485 39.751 38.487 -0.368 0.000 1.592 264 N HN 0.406 nan 8.380 nan 0.000 0.480 265 c N 2.406 120.915 118.600 -0.151 0.000 2.373 265 c HA 0.479 5.052 4.570 0.005 0.000 0.354 265 c C -0.431 173.614 174.090 -0.076 0.000 1.249 265 c CA -0.290 56.087 56.329 0.081 0.000 1.784 265 c CB -1.516 41.154 42.510 0.267 0.000 2.408 265 c HN 0.444 nan 8.230 nan 0.000 0.542 266 E N 3.775 123.904 120.200 -0.118 0.000 2.212 266 E HA 0.304 4.657 4.350 0.005 0.000 0.270 266 E C -0.176 176.326 176.600 -0.164 0.000 0.956 266 E CA -0.459 55.853 56.400 -0.145 0.000 0.825 266 E CB 1.011 30.618 29.700 -0.155 0.000 1.167 266 E HN 0.665 nan 8.360 nan 0.000 0.400 267 E N 1.317 121.410 120.200 -0.178 0.000 2.442 267 E HA 0.023 4.376 4.350 0.005 0.000 0.262 267 E C 0.199 176.669 176.600 -0.216 0.000 1.004 267 E CA 0.266 56.535 56.400 -0.217 0.000 0.928 267 E CB 0.572 30.149 29.700 -0.205 0.000 0.937 267 E HN 0.353 nan 8.360 nan 0.000 0.446 268 I N 5.389 125.788 120.570 -0.285 0.000 2.363 268 I HA -0.006 4.167 4.170 0.005 0.000 0.292 268 I C -0.961 175.049 176.117 -0.178 0.000 1.075 268 I CA -1.284 59.838 61.300 -0.297 0.000 1.333 268 I CB 0.564 38.218 38.000 -0.575 0.000 1.415 268 I HN 0.336 nan 8.210 nan 0.000 0.502 269 P HA -0.183 nan 4.420 nan 0.000 0.217 269 P C 0.108 177.462 177.300 0.090 0.000 1.151 269 P CA 1.152 64.245 63.100 -0.012 0.000 0.828 269 P CB 0.104 31.805 31.700 0.003 0.000 0.788 270 Y N 2.378 122.674 120.300 -0.007 0.000 2.504 270 Y HA 0.460 5.012 4.550 0.003 0.000 0.339 270 Y C -0.412 175.573 175.900 0.142 0.000 0.974 270 Y CA -1.038 57.101 58.100 0.066 0.000 1.232 270 Y CB 0.622 39.123 38.460 0.069 0.000 1.108 270 Y HN -0.209 nan 8.280 nan 0.000 0.509 271 V N 2.313 122.106 119.914 -0.202 0.000 3.102 271 V HA 0.607 4.730 4.120 0.005 0.000 0.312 271 V C -1.236 174.822 176.094 -0.059 0.000 1.135 271 V CA -1.548 60.673 62.300 -0.132 0.000 1.022 271 V CB 2.135 34.057 31.823 0.165 0.000 1.056 271 V HN 0.640 nan 8.190 nan 0.000 0.436 272 K N 1.784 122.210 120.400 0.043 0.000 2.234 272 K HA 0.416 4.739 4.320 0.005 0.000 0.277 272 K C -0.453 176.205 176.600 0.098 0.000 1.038 272 K CA -0.227 56.095 56.287 0.058 0.000 0.888 272 K CB 1.576 34.048 32.500 -0.045 0.000 1.091 272 K HN 0.878 nan 8.250 nan 0.000 0.467 273 E N 3.260 123.513 120.200 0.087 0.000 2.229 273 E HA 0.237 4.590 4.350 0.005 0.000 0.283 273 E C -1.197 175.354 176.600 -0.082 0.000 1.030 273 E CA -0.609 55.776 56.400 -0.027 0.000 0.836 273 E CB 1.010 30.747 29.700 0.061 0.000 1.068 273 E HN 0.185 nan 8.360 nan 0.000 0.401 274 V N 4.131 123.955 119.914 -0.150 0.000 2.789 274 V HA 0.179 4.302 4.120 0.005 0.000 0.311 274 V C -0.463 175.575 176.094 -0.092 0.000 1.073 274 V CA -1.072 61.173 62.300 -0.092 0.000 0.921 274 V CB 2.009 33.795 31.823 -0.062 0.000 1.009 274 V HN 0.691 nan 8.190 nan 0.000 0.426 275 E N 2.743 122.912 120.200 -0.053 0.000 2.376 275 E HA 0.516 4.869 4.350 0.005 0.000 0.266 275 E C -0.060 176.541 176.600 0.001 0.000 1.009 275 E CA 0.136 56.520 56.400 -0.027 0.000 0.902 275 E CB 1.481 31.172 29.700 -0.017 0.000 0.972 275 E HN 0.830 nan 8.360 nan 0.000 0.439 276 A N 2.756 125.611 122.820 0.059 0.000 2.427 276 A HA 0.292 4.615 4.320 0.005 0.000 0.298 276 A C 0.584 178.257 177.584 0.148 0.000 1.036 276 A CA -0.621 51.463 52.037 0.079 0.000 0.701 276 A CB 1.359 20.398 19.000 0.065 0.000 1.250 276 A HN 0.469 nan 8.150 nan 0.000 0.412 277 E N 1.356 121.588 120.200 0.053 0.000 2.152 277 E HA 0.012 4.365 4.350 0.005 0.000 0.192 277 E C 0.143 176.811 176.600 0.113 0.000 0.983 277 E CA 2.073 58.517 56.400 0.074 0.000 0.818 277 E CB 0.160 29.872 29.700 0.020 0.000 0.758 277 E HN 0.829 nan 8.360 nan 0.000 0.467 278 D N -2.776 117.584 120.400 -0.066 0.000 2.692 278 D HA 0.019 4.662 4.640 0.005 0.000 0.303 278 D C 0.613 176.404 176.300 -0.850 0.000 1.278 278 D CA -0.602 53.279 54.000 -0.198 0.000 0.852 278 D CB -0.105 40.644 40.800 -0.086 0.000 1.375 278 D HN -0.031 nan 8.370 nan 0.000 0.453 279 L N 0.611 121.325 121.223 -0.849 0.000 2.021 279 L HA -0.105 4.237 4.340 0.005 0.000 0.215 279 L C 2.355 178.986 176.870 -0.398 0.000 1.074 279 L CA 2.219 56.632 54.840 -0.712 0.000 0.760 279 L CB -0.623 41.303 42.059 -0.220 0.000 0.889 279 L HN 0.684 nan 8.230 nan 0.000 0.433 280 R N -0.531 119.824 120.500 -0.240 0.000 2.096 280 R HA -0.266 4.077 4.340 0.005 0.000 0.240 280 R C 2.355 178.561 176.300 -0.158 0.000 1.139 280 R CA 2.159 58.169 56.100 -0.150 0.000 0.952 280 R CB -0.372 29.864 30.300 -0.106 0.000 0.854 280 R HN 0.672 nan 8.270 nan 0.000 0.436 281 E N -0.443 119.640 120.200 -0.195 0.000 2.107 281 E HA -0.189 4.163 4.350 0.005 0.000 0.191 281 E C 2.018 178.534 176.600 -0.140 0.000 0.982 281 E CA 1.179 57.493 56.400 -0.143 0.000 0.809 281 E CB -0.176 29.449 29.700 -0.124 0.000 0.756 281 E HN 0.448 nan 8.360 nan 0.000 0.459 282 c N 1.353 119.805 118.600 -0.246 0.000 2.429 282 c HA -0.066 4.507 4.570 0.005 0.000 0.277 282 c C 2.643 176.705 174.090 -0.047 0.000 1.262 282 c CA 1.351 57.596 56.329 -0.139 0.000 1.733 282 c CB -1.390 40.995 42.510 -0.208 0.000 2.010 282 c HN 0.579 nan 8.230 nan 0.000 0.483 283 N N 0.432 119.090 118.700 -0.070 0.000 2.270 283 N HA -0.142 4.601 4.740 0.005 0.000 0.181 283 N C 2.137 177.663 175.510 0.027 0.000 1.016 283 N CA 1.033 54.084 53.050 0.002 0.000 0.870 283 N CB -0.568 37.911 38.487 -0.014 0.000 0.979 283 N HN 0.626 nan 8.380 nan 0.000 0.431 284 R N 0.465 120.959 120.500 -0.009 0.000 2.092 284 R HA 0.016 4.359 4.340 0.005 0.000 0.231 284 R C 2.329 178.679 176.300 0.083 0.000 1.119 284 R CA 0.777 56.898 56.100 0.036 0.000 0.970 284 R CB -0.100 30.191 30.300 -0.014 0.000 0.864 284 R HN 0.238 nan 8.270 nan 0.000 0.440 285 I N -0.170 120.415 120.570 0.026 0.000 2.202 285 I HA -0.246 3.927 4.170 0.005 0.000 0.242 285 I C 2.387 178.510 176.117 0.010 0.000 1.091 285 I CA 0.915 62.219 61.300 0.006 0.000 1.368 285 I CB -0.195 37.798 38.000 -0.011 0.000 1.058 285 I HN 0.080 nan 8.210 nan 0.000 0.410 286 V N 0.505 120.441 119.914 0.037 0.000 2.427 286 V HA -0.301 3.821 4.120 0.005 0.000 0.248 286 V C 2.288 178.381 176.094 -0.003 0.000 1.051 286 V CA 1.693 64.007 62.300 0.022 0.000 1.048 286 V CB -0.394 31.456 31.823 0.045 0.000 0.666 286 V HN 0.409 nan 8.190 nan 0.000 0.456 287 F N 2.035 121.939 119.950 -0.077 0.000 2.091 287 F HA -0.080 4.450 4.527 0.005 0.000 0.299 287 F C 2.172 177.913 175.800 -0.099 0.000 1.103 287 F CA 2.135 60.076 58.000 -0.098 0.000 1.228 287 F CB -1.092 37.852 39.000 -0.093 0.000 0.984 287 F HN 0.202 nan 8.300 nan 0.000 0.477 288 G N -0.790 107.930 108.800 -0.133 0.000 2.462 288 G HA2 -0.163 3.799 3.960 0.005 0.000 0.220 288 G HA3 -0.163 3.799 3.960 0.005 0.000 0.220 288 G C 1.552 176.309 174.900 -0.240 0.000 1.121 288 G CA 0.714 45.693 45.100 -0.202 0.000 0.758 288 G HN 0.650 nan 8.290 nan 0.000 0.559 289 A N 0.154 122.860 122.820 -0.189 0.000 2.303 289 A HA 0.507 4.830 4.320 0.005 0.000 0.217 289 A C 1.690 179.215 177.584 -0.099 0.000 1.205 289 A CA 0.888 52.835 52.037 -0.150 0.000 0.875 289 A CB -0.121 18.799 19.000 -0.132 0.000 0.910 289 A HN 0.562 nan 8.150 nan 0.000 0.501 290 S N 0.112 115.692 115.700 -0.199 0.000 2.617 290 S HA 0.557 5.030 4.470 0.005 0.000 0.259 290 S C 0.669 175.165 174.600 -0.173 0.000 1.301 290 S CA -0.096 57.981 58.200 -0.205 0.000 0.984 290 S CB 0.538 63.554 63.200 -0.307 0.000 0.954 290 S HN 1.327 nan 8.310 nan 0.000 0.572 291 A N 0.981 123.705 122.820 -0.159 0.000 2.584 291 A HA 0.414 4.737 4.320 0.005 0.000 0.239 291 A C 0.481 178.001 177.584 -0.106 0.000 1.043 291 A CA 0.303 52.281 52.037 -0.097 0.000 0.756 291 A CB -0.704 18.252 19.000 -0.073 0.000 0.963 291 A HN 1.148 nan 8.150 nan 0.000 0.511 292 S N 0.931 116.589 115.700 -0.069 0.000 2.614 292 S HA 0.464 4.937 4.470 0.005 0.000 0.288 292 S C -0.420 174.173 174.600 -0.011 0.000 1.137 292 S CA -0.755 57.402 58.200 -0.072 0.000 0.992 292 S CB 1.080 64.218 63.200 -0.103 0.000 1.026 292 S HN 0.596 nan 8.310 nan 0.000 0.486 293 D N 2.333 122.738 120.400 0.008 0.000 2.328 293 D HA 0.101 4.744 4.640 0.005 0.000 0.221 293 D C 0.448 176.786 176.300 0.063 0.000 1.072 293 D CA 0.235 54.267 54.000 0.053 0.000 0.850 293 D CB 0.194 41.024 40.800 0.051 0.000 0.922 293 D HN 0.515 nan 8.370 nan 0.000 0.516 294 Q N 1.807 121.627 119.800 0.033 0.000 2.311 294 Q HA 0.200 4.543 4.340 0.005 0.000 0.272 294 Q C -2.374 173.670 176.000 0.073 0.000 1.012 294 Q CA -1.201 54.620 55.803 0.030 0.000 0.891 294 Q CB 0.762 29.488 28.738 -0.019 0.000 1.201 294 Q HN -0.093 nan 8.270 nan 0.000 0.391 295 P HA 0.069 nan 4.420 nan 0.000 0.269 295 P C -0.718 176.647 177.300 0.107 0.000 1.215 295 P CA -0.180 62.992 63.100 0.119 0.000 0.780 295 P CB 0.632 32.373 31.700 0.067 0.000 0.898 336 K N 0.826 121.347 120.400 0.202 0.000 2.316 336 K HA 0.397 4.719 4.320 0.005 0.000 0.267 336 K C 0.592 177.261 176.600 0.113 0.000 1.025 336 K CA -0.165 56.193 56.287 0.118 0.000 0.896 336 K CB 1.631 34.173 32.500 0.070 0.000 1.124 336 K HN 0.709 nan 8.250 nan 0.000 0.451 337 S N 2.938 118.688 115.700 0.083 0.000 2.419 337 S HA -0.162 4.311 4.470 0.005 0.000 0.233 337 S C 0.686 175.315 174.600 0.050 0.000 1.016 337 S CA 0.614 58.847 58.200 0.054 0.000 0.974 337 S CB -0.200 63.017 63.200 0.029 0.000 0.786 337 S HN 0.697 nan 8.310 nan 0.000 0.492 338 K N 0.261 120.688 120.400 0.046 0.000 3.274 338 K HA -0.191 4.132 4.320 0.005 0.000 0.300 338 K C 0.919 177.548 176.600 0.047 0.000 1.230 338 K CA 0.789 57.098 56.287 0.037 0.000 0.884 338 K CB -2.377 30.148 32.500 0.042 0.000 1.242 338 K HN 1.268 nan 8.250 nan 0.000 0.467 339 G N 0.236 109.069 108.800 0.055 0.000 2.141 339 G HA2 -0.311 3.652 3.960 0.005 0.000 0.231 339 G HA3 -0.311 3.652 3.960 0.005 0.000 0.231 339 G C -0.081 174.838 174.900 0.031 0.000 0.984 339 G CA 0.367 45.510 45.100 0.071 0.000 0.660 339 G HN 0.320 nan 8.290 nan 0.000 0.525 340 R N 0.232 120.753 120.500 0.034 0.000 2.297 340 R HA 0.613 4.955 4.340 0.005 0.000 0.308 340 R C 0.593 176.893 176.300 -0.001 0.000 1.029 340 R CA 0.531 56.655 56.100 0.040 0.000 0.929 340 R CB 1.411 31.738 30.300 0.045 0.000 1.046 340 R HN 0.933 nan 8.270 nan 0.000 0.461 341 G N 1.454 110.243 108.800 -0.019 0.000 2.320 341 G HA2 0.097 4.060 3.960 0.005 0.000 0.297 341 G HA3 0.097 4.060 3.960 0.005 0.000 0.297 341 G C -1.429 173.407 174.900 -0.107 0.000 1.344 341 G CA -1.002 44.074 45.100 -0.040 0.000 0.851 341 G HN 0.355 nan 8.290 nan 0.000 0.567 342 F N 2.202 122.116 119.950 -0.061 0.000 2.652 342 F HA 0.263 4.794 4.527 0.007 0.000 0.352 342 F C 1.537 177.193 175.800 -0.239 0.000 1.259 342 F CA -0.525 57.439 58.000 -0.060 0.000 1.249 342 F CB 0.410 39.386 39.000 -0.041 0.000 1.628 342 F HN 0.258 nan 8.300 nan 0.000 0.654 343 N N 0.723 119.166 118.700 -0.429 0.000 2.373 343 N HA -0.026 4.717 4.740 0.005 0.000 0.181 343 N C -0.217 174.796 175.510 -0.827 0.000 1.082 343 N CA 0.462 52.990 53.050 -0.870 0.000 0.885 343 N CB 0.333 37.851 38.487 -1.616 0.000 0.977 343 N HN 0.385 nan 8.380 nan 0.000 0.462 344 W N 0.222 121.281 121.300 -0.402 0.000 2.950 344 W HA 0.688 5.347 4.660 -0.001 0.000 0.340 344 W C -0.763 175.478 176.519 -0.463 0.000 1.139 344 W CA -0.983 56.051 57.345 -0.518 0.000 1.188 344 W CB 1.689 30.405 29.460 -1.240 0.000 1.426 344 W HN -0.296 nan 8.180 nan 0.000 0.531 345 A N 2.387 125.367 122.820 0.265 0.000 2.547 345 A HA 0.580 4.903 4.320 0.005 0.000 0.297 345 A C -1.174 176.755 177.584 0.574 0.000 1.056 345 A CA -0.809 51.467 52.037 0.398 0.000 0.688 345 A CB 1.534 20.700 19.000 0.277 0.000 1.282 345 A HN 0.523 nan 8.150 nan 0.000 0.400 346 N N 1.056 120.140 118.700 0.640 0.000 2.424 346 N HA 0.439 5.182 4.740 0.005 0.000 0.271 346 N C -1.577 174.351 175.510 0.697 0.000 0.985 346 N CA -0.066 53.341 53.050 0.596 0.000 0.921 346 N CB 1.479 40.254 38.487 0.480 0.000 1.149 346 N HN 0.540 nan 8.380 nan 0.000 0.492 347 F N 2.076 122.273 119.950 0.412 0.000 2.391 347 F HA 0.171 4.700 4.527 0.004 0.000 0.359 347 F C 0.333 176.179 175.800 0.077 0.000 1.122 347 F CA -1.228 56.909 58.000 0.229 0.000 1.120 347 F CB 0.510 39.579 39.000 0.115 0.000 1.142 347 F HN 0.289 nan 8.300 nan 0.000 0.483 348 D N 4.220 124.245 120.400 -0.625 0.000 2.374 348 D HA 0.027 4.670 4.640 0.005 0.000 0.240 348 D C 0.966 176.473 176.300 -1.321 0.000 1.229 348 D CA 0.378 53.672 54.000 -1.177 0.000 0.895 348 D CB 1.401 41.731 40.800 -0.783 0.000 1.046 348 D HN 0.632 nan 8.370 nan 0.000 0.498 349 S N 2.247 117.270 115.700 -1.129 0.000 2.419 349 S HA -0.094 4.379 4.470 0.005 0.000 0.233 349 S C 1.788 176.121 174.600 -0.445 0.000 1.016 349 S CA 0.725 58.457 58.200 -0.780 0.000 0.974 349 S CB 0.350 63.364 63.200 -0.310 0.000 0.786 349 S HN 0.459 nan 8.310 nan 0.000 0.492 350 V N 0.778 120.441 119.914 -0.418 0.000 2.492 350 V HA 0.097 4.220 4.120 0.005 0.000 0.241 350 V C 2.027 177.999 176.094 -0.203 0.000 1.041 350 V CA 0.985 63.140 62.300 -0.242 0.000 1.057 350 V CB -0.310 31.395 31.823 -0.197 0.000 0.711 350 V HN 0.312 nan 8.190 nan 0.000 0.468 351 K N 0.300 120.554 120.400 -0.243 0.000 2.365 351 K HA 0.014 4.336 4.320 0.005 0.000 0.199 351 K C 0.161 176.680 176.600 -0.136 0.000 1.045 351 K CA 0.167 56.367 56.287 -0.146 0.000 0.962 351 K CB -0.050 32.400 32.500 -0.083 0.000 0.759 351 K HN 0.360 nan 8.250 nan 0.000 0.469 352 K N 1.569 121.835 120.400 -0.223 0.000 3.244 352 K HA -0.159 4.163 4.320 0.005 0.000 0.270 352 K C -0.923 175.674 176.600 -0.004 0.000 1.016 352 K CA 0.765 57.008 56.287 -0.073 0.000 0.754 352 K CB -0.858 31.663 32.500 0.035 0.000 1.326 352 K HN 0.068 nan 8.250 nan 0.000 0.465 353 K N 0.045 120.380 120.400 -0.109 0.000 2.426 353 K HA 0.444 4.767 4.320 0.005 0.000 0.251 353 K C -0.641 175.902 176.600 -0.094 0.000 0.941 353 K CA -0.708 55.484 56.287 -0.158 0.000 0.808 353 K CB 2.416 34.706 32.500 -0.350 0.000 1.265 353 K HN 0.223 nan 8.250 nan 0.000 0.432 354 c N 2.919 121.422 118.600 -0.162 0.000 2.322 354 c HA 0.561 5.133 4.570 0.005 0.000 0.324 354 c C -1.141 172.854 174.090 -0.159 0.000 1.249 354 c CA -0.619 55.727 56.329 0.028 0.000 1.453 354 c CB -1.094 41.473 42.510 0.095 0.000 2.145 354 c HN 0.681 nan 8.230 nan 0.000 0.466 355 Y N 7.088 127.560 120.300 0.288 0.000 2.369 355 Y HA 0.512 5.064 4.550 0.004 0.000 0.337 355 Y C 0.679 176.789 175.900 0.351 0.000 0.961 355 Y CA -0.656 57.609 58.100 0.275 0.000 1.186 355 Y CB 0.477 39.103 38.460 0.276 0.000 1.139 355 Y HN 0.691 nan 8.280 nan 0.000 0.494 356 I N 1.969 122.761 120.570 0.369 0.000 2.577 356 I HA 0.866 5.039 4.170 0.005 0.000 0.305 356 I C -0.897 175.517 176.117 0.494 0.000 0.986 356 I CA -0.898 60.606 61.300 0.339 0.000 1.189 356 I CB 1.528 39.638 38.000 0.183 0.000 1.355 356 I HN 0.418 nan 8.210 nan 0.000 0.476 357 F N 1.478 121.677 119.950 0.415 0.000 2.711 357 F HA 0.471 5.001 4.527 0.004 0.000 0.313 357 F C -0.320 175.557 175.800 0.129 0.000 1.141 357 F CA -1.077 57.063 58.000 0.234 0.000 0.941 357 F CB 1.315 40.341 39.000 0.043 0.000 1.349 357 F HN 0.646 nan 8.300 nan 0.000 0.464 358 N N -1.064 117.547 118.700 -0.148 0.000 2.197 358 N HA 0.148 4.891 4.740 0.005 0.000 0.228 358 N C -0.532 175.001 175.510 0.037 0.000 1.212 358 N CA -0.111 52.770 53.050 -0.281 0.000 0.883 358 N CB 1.097 38.870 38.487 -1.189 0.000 1.107 358 N HN 0.746 nan 8.380 nan 0.000 0.519 359 T N 0.726 115.305 114.554 0.042 0.000 2.823 359 T HA 0.267 4.620 4.350 0.005 0.000 0.279 359 T C -0.418 173.941 174.700 -0.569 0.000 0.998 359 T CA -0.781 61.239 62.100 -0.133 0.000 0.994 359 T CB 1.314 70.152 68.868 -0.051 0.000 0.960 359 T HN 0.308 nan 8.240 nan 0.000 0.448 360 K N 5.367 125.353 120.400 -0.689 0.000 2.401 360 K HA 0.423 4.746 4.320 0.005 0.000 0.278 360 K C -2.429 173.792 176.600 -0.631 0.000 1.018 360 K CA -1.141 54.524 56.287 -1.037 0.000 0.981 360 K CB -0.011 32.242 32.500 -0.412 0.000 0.933 360 K HN 0.305 nan 8.250 nan 0.000 0.477 361 P HA 0.042 nan 4.420 nan 0.000 0.277 361 P C -0.274 176.899 177.300 -0.213 0.000 1.240 361 P CA -0.505 62.349 63.100 -0.410 0.000 0.798 361 P CB 1.340 32.738 31.700 -0.502 0.000 0.979 362 T N -2.855 111.626 114.554 -0.122 0.000 3.043 362 T HA 0.347 4.700 4.350 0.005 0.000 0.272 362 T C 0.531 175.187 174.700 -0.073 0.000 0.990 362 T CA -0.136 61.945 62.100 -0.032 0.000 0.897 362 T CB -1.120 67.765 68.868 0.028 0.000 1.111 362 T HN 0.731 nan 8.240 nan 0.000 0.529 363 c N 0.025 118.467 118.600 -0.264 0.000 3.259 363 c HA 0.781 5.354 4.570 0.005 0.000 0.344 363 c C -1.506 172.123 174.090 -0.769 0.000 1.401 363 c CA -1.670 54.129 56.329 -0.883 0.000 1.219 363 c CB 0.567 42.668 42.510 -0.681 0.000 1.521 363 c HN 0.390 nan 8.230 nan 0.000 0.455 364 L N 1.070 121.480 121.223 -1.355 0.000 2.334 364 L HA 0.697 5.040 4.340 0.005 0.000 0.273 364 L C -0.566 176.223 176.870 -0.135 0.000 1.013 364 L CA -0.698 53.788 54.840 -0.590 0.000 0.816 364 L CB 1.490 43.201 42.059 -0.581 0.000 1.278 364 L HN 0.610 nan 8.230 nan 0.000 0.431 365 I N 1.883 122.447 120.570 -0.009 0.000 2.354 365 I HA 0.176 4.348 4.170 0.005 0.000 0.292 365 I C 0.203 176.333 176.117 0.021 0.000 0.989 365 I CA -0.181 61.139 61.300 0.033 0.000 1.188 365 I CB 1.473 39.406 38.000 -0.112 0.000 1.342 365 I HN 0.622 nan 8.210 nan 0.000 0.457 366 N N 5.937 124.563 118.700 -0.123 0.000 2.402 366 N HA 0.035 4.778 4.740 0.005 0.000 0.252 366 N C -1.237 174.155 175.510 -0.197 0.000 1.118 366 N CA -0.035 52.712 53.050 -0.505 0.000 0.945 366 N CB 0.443 38.374 38.487 -0.925 0.000 1.147 366 N HN 0.524 nan 8.380 nan 0.000 0.495 367 D N 3.438 123.787 120.400 -0.085 0.000 2.686 367 D HA 0.041 4.684 4.640 0.005 0.000 0.249 367 D C 0.891 177.249 176.300 0.096 0.000 1.260 367 D CA -0.465 53.548 54.000 0.022 0.000 0.910 367 D CB 1.373 42.211 40.800 0.063 0.000 1.323 367 D HN 0.648 nan 8.370 nan 0.000 0.561 368 K N 2.763 123.186 120.400 0.038 0.000 2.360 368 K HA -0.147 4.176 4.320 0.005 0.000 0.201 368 K C 0.271 176.895 176.600 0.039 0.000 1.046 368 K CA 1.018 57.322 56.287 0.029 0.000 0.940 368 K CB 0.117 32.612 32.500 -0.008 0.000 0.748 368 K HN 0.069 nan 8.250 nan 0.000 0.465 369 N N -0.368 118.371 118.700 0.064 0.000 2.412 369 N HA 0.142 4.885 4.740 0.005 0.000 0.184 369 N C -0.714 174.629 175.510 -0.277 0.000 1.101 369 N CA 0.358 53.337 53.050 -0.117 0.000 0.881 369 N CB 0.144 38.497 38.487 -0.224 0.000 0.969 369 N HN 0.079 nan 8.380 nan 0.000 0.459 370 F N -0.059 119.868 119.950 -0.039 0.000 2.538 370 F HA 0.555 5.085 4.527 0.005 0.000 0.325 370 F C 0.097 175.921 175.800 0.041 0.000 1.066 370 F CA -0.955 57.035 58.000 -0.017 0.000 0.946 370 F CB 1.658 40.653 39.000 -0.008 0.000 1.199 370 F HN -0.315 nan 8.300 nan 0.000 0.473 371 I N 1.876 122.625 120.570 0.299 0.000 2.433 371 I HA 0.557 4.730 4.170 0.005 0.000 0.292 371 I C -0.607 175.621 176.117 0.185 0.000 1.001 371 I CA -1.006 60.437 61.300 0.238 0.000 1.119 371 I CB 1.863 40.027 38.000 0.274 0.000 1.289 371 I HN 0.625 nan 8.210 nan 0.000 0.438 372 A N 4.392 127.193 122.820 -0.032 0.000 2.252 372 A HA 0.658 4.981 4.320 0.005 0.000 0.309 372 A C -0.176 177.339 177.584 -0.115 0.000 1.285 372 A CA -0.236 51.603 52.037 -0.330 0.000 0.900 372 A CB 0.835 19.158 19.000 -1.129 0.000 1.157 372 A HN 0.682 nan 8.150 nan 0.000 0.536 373 T N 0.875 115.520 114.554 0.151 0.000 2.926 373 T HA 0.825 5.178 4.350 0.005 0.000 0.289 373 T C 0.021 174.958 174.700 0.396 0.000 1.054 373 T CA 0.305 62.559 62.100 0.257 0.000 1.015 373 T CB 1.495 70.475 68.868 0.186 0.000 1.167 373 T HN 1.273 nan 8.240 nan 0.000 0.526 374 T N -0.883 113.844 114.554 0.288 0.000 2.865 374 T HA 0.685 5.038 4.350 0.005 0.000 0.294 374 T C 1.359 176.103 174.700 0.074 0.000 1.119 374 T CA -0.097 62.093 62.100 0.149 0.000 1.007 374 T CB 0.982 69.919 68.868 0.115 0.000 1.225 374 T HN 0.632 nan 8.240 nan 0.000 0.515 375 A N 0.342 123.135 122.820 -0.046 0.000 2.024 375 A HA 0.118 4.441 4.320 0.005 0.000 0.220 375 A C 2.117 179.760 177.584 0.099 0.000 1.164 375 A CA 1.320 53.379 52.037 0.037 0.000 0.643 375 A CB -1.060 17.886 19.000 -0.090 0.000 0.806 375 A HN 0.785 nan 8.150 nan 0.000 0.451 376 L N -0.470 120.770 121.223 0.029 0.000 2.341 376 L HA 0.031 4.374 4.340 0.005 0.000 0.214 376 L C 0.805 177.819 176.870 0.240 0.000 1.115 376 L CA -0.129 54.752 54.840 0.069 0.000 0.820 376 L CB -0.222 41.847 42.059 0.016 0.000 0.944 376 L HN 0.158 nan 8.230 nan 0.000 0.452 377 S N -0.969 114.870 115.700 0.232 0.000 2.585 377 S HA 0.041 4.514 4.470 0.005 0.000 0.273 377 S C 0.191 174.934 174.600 0.238 0.000 1.339 377 S CA -0.469 57.892 58.200 0.267 0.000 1.028 377 S CB 0.344 63.692 63.200 0.245 0.000 0.906 377 S HN 0.193 nan 8.310 nan 0.000 0.528 378 H N 3.561 122.684 119.070 0.089 0.000 3.064 378 H HA 0.001 4.560 4.556 0.004 0.000 0.329 378 H C -1.731 173.621 175.328 0.040 0.000 1.020 378 H CA -0.993 55.083 56.048 0.047 0.000 1.402 378 H CB 0.741 30.437 29.762 -0.110 0.000 1.379 378 H HN 0.313 nan 8.280 nan 0.000 0.594 379 P HA -0.113 nan 4.420 nan 0.000 0.223 379 P C 0.607 177.943 177.300 0.060 0.000 1.144 379 P CA 1.231 64.278 63.100 -0.087 0.000 0.783 379 P CB 0.464 32.057 31.700 -0.179 0.000 0.771 380 Q N -1.684 118.310 119.800 0.322 0.000 2.330 380 Q HA 0.121 4.464 4.340 0.005 0.000 0.254 380 Q C 0.312 176.414 176.000 0.170 0.000 0.777 380 Q CA 0.142 56.084 55.803 0.232 0.000 0.972 380 Q CB 0.440 29.299 28.738 0.201 0.000 1.236 380 Q HN 0.381 nan 8.270 nan 0.000 0.508 381 E N 1.533 121.813 120.200 0.133 0.000 2.384 381 E HA 0.252 4.605 4.350 0.005 0.000 0.266 381 E C -0.754 175.857 176.600 0.019 0.000 1.012 381 E CA 0.150 56.507 56.400 -0.072 0.000 0.901 381 E CB 1.255 30.773 29.700 -0.303 0.000 0.967 381 E HN -0.179 nan 8.360 nan 0.000 0.435 382 V N 3.007 122.936 119.914 0.025 0.000 2.686 382 V HA 0.144 4.267 4.120 0.005 0.000 0.306 382 V C -0.816 175.310 176.094 0.054 0.000 1.065 382 V CA -0.861 61.474 62.300 0.059 0.000 0.894 382 V CB 2.189 34.059 31.823 0.078 0.000 1.004 382 V HN 0.633 nan 8.190 nan 0.000 0.424 383 D N 3.718 124.162 120.400 0.074 0.000 2.349 383 D HA 0.397 5.040 4.640 0.005 0.000 0.232 383 D C 0.484 176.846 176.300 0.103 0.000 1.071 383 D CA -0.249 53.798 54.000 0.079 0.000 0.832 383 D CB 1.731 42.582 40.800 0.086 0.000 1.086 383 D HN 0.420 nan 8.370 nan 0.000 0.504 384 L N 2.611 123.890 121.223 0.094 0.000 2.591 384 L HA 0.181 4.524 4.340 0.005 0.000 0.228 384 L C 1.056 178.004 176.870 0.130 0.000 1.133 384 L CA 0.183 55.087 54.840 0.107 0.000 0.880 384 L CB 0.033 42.140 42.059 0.079 0.000 1.033 384 L HN 0.418 nan 8.230 nan 0.000 0.450 385 E N 0.988 121.263 120.200 0.127 0.000 1.993 385 E HA 0.091 4.444 4.350 0.005 0.000 0.271 385 E C -0.640 176.066 176.600 0.178 0.000 1.008 385 E CA -0.658 55.822 56.400 0.133 0.000 0.814 385 E CB 0.424 30.180 29.700 0.093 0.000 1.098 385 E HN 0.025 nan 8.360 nan 0.000 0.407 386 F N 6.022 126.014 119.950 0.072 0.000 2.471 386 F HA 0.207 4.737 4.527 0.005 0.000 0.353 386 F C -1.618 174.233 175.800 0.085 0.000 1.113 386 F CA -2.108 55.952 58.000 0.099 0.000 1.262 386 F CB 0.811 39.858 39.000 0.079 0.000 1.146 386 F HN 0.396 nan 8.300 nan 0.000 0.578 387 P HA 0.082 nan 4.420 nan 0.000 0.235 387 P C 0.727 178.100 177.300 0.121 0.000 1.765 387 P CA 0.168 63.193 63.100 -0.125 0.000 1.034 387 P CB -0.536 30.969 31.700 -0.325 0.000 1.984 388 c N 0.866 119.669 118.600 0.339 0.000 2.392 388 c HA -0.170 4.403 4.570 0.005 0.000 0.276 388 c C 2.755 177.056 174.090 0.351 0.000 1.212 388 c CA 2.064 58.607 56.329 0.355 0.000 1.791 388 c CB -1.757 40.801 42.510 0.079 0.000 2.063 388 c HN 0.543 nan 8.230 nan 0.000 0.481 389 S N -0.143 115.638 115.700 0.136 0.000 2.603 389 S HA 0.052 4.525 4.470 0.005 0.000 0.220 389 S C 1.544 176.110 174.600 -0.057 0.000 0.967 389 S CA 0.479 58.723 58.200 0.073 0.000 0.920 389 S CB -0.764 62.455 63.200 0.031 0.000 0.773 389 S HN 0.680 nan 8.310 nan 0.000 0.529 390 I N 0.272 120.693 120.570 -0.249 0.000 2.194 390 I HA -0.260 3.913 4.170 0.005 0.000 0.246 390 I C 1.752 177.583 176.117 -0.477 0.000 1.093 390 I CA 1.774 62.742 61.300 -0.554 0.000 1.355 390 I CB -0.112 37.214 38.000 -1.122 0.000 1.046 390 I HN 0.320 nan 8.210 nan 0.000 0.413 391 Y N 0.476 120.685 120.300 -0.152 0.000 2.206 391 Y HA -0.161 4.392 4.550 0.004 0.000 0.292 391 Y C 2.494 178.356 175.900 -0.063 0.000 1.123 391 Y CA 1.145 59.169 58.100 -0.127 0.000 1.142 391 Y CB -0.916 37.477 38.460 -0.112 0.000 1.006 391 Y HN 0.030 nan 8.280 nan 0.000 0.518 392 K N 0.789 121.279 120.400 0.150 0.000 2.057 392 K HA -0.137 4.186 4.320 0.005 0.000 0.207 392 K C 1.409 178.028 176.600 0.033 0.000 1.049 392 K CA 1.722 58.067 56.287 0.096 0.000 0.931 392 K CB -0.573 31.995 32.500 0.113 0.000 0.714 392 K HN 0.159 nan 8.250 nan 0.000 0.440 393 D N 0.596 120.993 120.400 -0.005 0.000 2.123 393 D HA -0.160 4.482 4.640 0.005 0.000 0.196 393 D C 1.764 178.037 176.300 -0.045 0.000 0.992 393 D CA 1.007 54.984 54.000 -0.037 0.000 0.833 393 D CB -0.013 40.742 40.800 -0.075 0.000 0.954 393 D HN 0.271 nan 8.370 nan 0.000 0.455 394 E N 0.133 120.297 120.200 -0.060 0.000 2.107 394 E HA -0.053 4.300 4.350 0.005 0.000 0.191 394 E C 2.477 179.060 176.600 -0.028 0.000 0.982 394 E CA 0.168 56.533 56.400 -0.058 0.000 0.809 394 E CB -0.067 29.585 29.700 -0.079 0.000 0.756 394 E HN 0.375 nan 8.360 nan 0.000 0.459 395 I N 1.045 121.609 120.570 -0.009 0.000 2.202 395 I HA -0.252 3.921 4.170 0.005 0.000 0.242 395 I C 2.247 178.362 176.117 -0.003 0.000 1.091 395 I CA 1.150 62.448 61.300 -0.004 0.000 1.368 395 I CB -0.136 37.870 38.000 0.010 0.000 1.058 395 I HN 0.068 nan 8.210 nan 0.000 0.410 396 E N 0.312 120.512 120.200 0.000 0.000 2.072 396 E HA -0.250 4.103 4.350 0.005 0.000 0.191 396 E C 2.267 178.863 176.600 -0.006 0.000 0.985 396 E CA 0.803 57.203 56.400 0.000 0.000 0.801 396 E CB -0.154 29.549 29.700 0.004 0.000 0.750 396 E HN 0.334 nan 8.360 nan 0.000 0.452 397 R N 1.154 121.645 120.500 -0.014 0.000 2.081 397 R HA -0.210 4.133 4.340 0.005 0.000 0.235 397 R C 1.970 178.262 176.300 -0.013 0.000 1.131 397 R CA 1.594 57.684 56.100 -0.017 0.000 0.960 397 R CB 0.031 30.315 30.300 -0.028 0.000 0.856 397 R HN 0.007 nan 8.270 nan 0.000 0.436 398 E N 0.548 120.741 120.200 -0.013 0.000 2.046 398 E HA -0.086 4.267 4.350 0.005 0.000 0.190 398 E C 1.901 178.500 176.600 -0.002 0.000 0.982 398 E CA 1.246 57.642 56.400 -0.008 0.000 0.800 398 E CB -0.107 29.587 29.700 -0.009 0.000 0.756 398 E HN 0.379 nan 8.360 nan 0.000 0.449 399 I N 0.590 121.160 120.570 -0.001 0.000 2.264 399 I HA -0.246 3.927 4.170 0.005 0.000 0.248 399 I C 1.750 177.868 176.117 0.002 0.000 1.111 399 I CA 0.995 62.297 61.300 0.003 0.000 1.382 399 I CB -0.162 37.840 38.000 0.004 0.000 1.060 399 I HN -0.025 nan 8.210 nan 0.000 0.418 400 K N 2.320 122.720 120.400 -0.000 0.000 3.322 400 K HA -0.063 4.260 4.320 0.005 0.000 0.291 400 K C 1.466 178.065 176.600 -0.001 0.000 1.131 400 K CA 0.037 56.323 56.287 -0.001 0.000 1.185 400 K CB 0.007 32.505 32.500 -0.003 0.000 1.338 400 K HN 0.390 nan 8.250 nan 0.000 0.380 401 K N -1.017 119.384 120.400 0.001 0.000 2.172 401 K HA 0.013 4.336 4.320 0.005 0.000 0.203 401 K C 0.904 177.506 176.600 0.004 0.000 1.040 401 K CA -0.075 56.214 56.287 0.002 0.000 0.974 401 K CB 0.073 32.576 32.500 0.005 0.000 0.857 401 K HN 0.113 nan 8.250 nan 0.000 0.464 415 R N 1.238 121.745 120.500 0.012 0.000 2.585 415 R HA 0.356 4.699 4.340 0.005 0.000 0.288 415 R C -1.322 174.987 176.300 0.015 0.000 1.194 415 R CA -0.485 55.624 56.100 0.015 0.000 1.006 415 R CB 1.161 31.471 30.300 0.017 0.000 1.229 415 R HN 0.563 nan 8.270 nan 0.000 0.412 416 I N 3.624 124.203 120.570 0.016 0.000 2.371 416 I HA 0.241 4.414 4.170 0.005 0.000 0.290 416 I C -0.025 176.104 176.117 0.021 0.000 1.028 416 I CA -0.638 60.672 61.300 0.016 0.000 1.345 416 I CB 1.517 39.526 38.000 0.014 0.000 1.407 416 I HN 0.137 nan 8.210 nan 0.000 0.501 417 V N 7.700 127.627 119.914 0.021 0.000 2.350 417 V HA 0.349 4.472 4.120 0.005 0.000 0.285 417 V C 0.125 176.232 176.094 0.023 0.000 1.014 417 V CA -0.589 61.727 62.300 0.028 0.000 0.831 417 V CB 1.157 32.999 31.823 0.032 0.000 1.000 417 V HN 0.482 nan 8.190 nan 0.000 0.433 418 L N 7.049 128.287 121.223 0.025 0.000 2.349 418 L HA 0.420 4.763 4.340 0.005 0.000 0.275 418 L C -2.149 174.717 176.870 -0.007 0.000 1.115 418 L CA -1.653 53.194 54.840 0.012 0.000 0.820 418 L CB 0.958 43.029 42.059 0.021 0.000 1.135 418 L HN 0.357 nan 8.230 nan 0.000 0.445 419 P HA 0.041 nan 4.420 nan 0.000 0.271 419 P C -0.690 176.502 177.300 -0.182 0.000 1.238 419 P CA -0.226 62.833 63.100 -0.068 0.000 0.794 419 P CB 0.390 32.050 31.700 -0.067 0.000 0.959 420 R N 1.608 121.982 120.500 -0.210 0.000 4.138 420 R HA 0.297 4.640 4.340 0.005 0.000 0.206 420 R C -0.378 175.465 176.300 -0.762 0.000 1.667 420 R CA 0.030 55.816 56.100 -0.524 0.000 1.481 420 R CB -0.918 29.297 30.300 -0.141 0.000 1.388 420 R HN 0.449 nan 8.270 nan 0.000 0.776 421 I N 1.123 121.176 120.570 -0.861 0.000 2.439 421 I HA 0.220 4.393 4.170 0.005 0.000 0.285 421 I C -0.193 175.512 176.117 -0.686 0.000 1.021 421 I CA -0.539 60.435 61.300 -0.542 0.000 1.091 421 I CB 1.258 39.192 38.000 -0.109 0.000 1.242 421 I HN 0.243 nan 8.210 nan 0.000 0.439 422 F N 6.474 126.344 119.950 -0.134 0.000 2.698 422 F HA 0.467 4.997 4.527 0.005 0.000 0.304 422 F C 0.206 175.876 175.800 -0.217 0.000 1.108 422 F CA -0.349 57.554 58.000 -0.161 0.000 1.263 422 F CB 0.335 39.232 39.000 -0.171 0.000 1.013 422 F HN 0.228 nan 8.300 nan 0.000 0.532 423 I N -0.620 119.795 120.570 -0.257 0.000 2.686 423 I HA 0.699 4.872 4.170 0.005 0.000 0.295 423 I C -0.908 174.951 176.117 -0.430 0.000 1.114 423 I CA -0.229 60.836 61.300 -0.390 0.000 1.038 423 I CB 1.987 39.587 38.000 -0.668 0.000 1.238 423 I HN -0.102 nan 8.210 nan 0.000 0.420 424 S N 3.457 119.077 115.700 -0.133 0.000 2.578 424 S HA 0.271 4.744 4.470 0.005 0.000 0.272 424 S C -0.323 174.560 174.600 0.471 0.000 1.145 424 S CA -0.552 57.738 58.200 0.150 0.000 0.835 424 S CB 1.204 64.482 63.200 0.130 0.000 1.104 424 S HN 0.845 nan 8.310 nan 0.000 0.458 425 N N 1.400 120.446 118.700 0.577 0.000 2.412 425 N HA 0.070 4.813 4.740 0.005 0.000 0.184 425 N C -0.281 175.397 175.510 0.279 0.000 1.101 425 N CA 0.249 53.587 53.050 0.481 0.000 0.881 425 N CB -0.114 38.580 38.487 0.346 0.000 0.969 425 N HN 0.505 nan 8.380 nan 0.000 0.459 426 D N 1.017 121.537 120.400 0.200 0.000 2.473 426 D HA 0.105 4.748 4.640 0.005 0.000 0.226 426 D C 1.021 177.338 176.300 0.029 0.000 1.089 426 D CA -0.498 53.553 54.000 0.085 0.000 0.883 426 D CB 1.237 42.080 40.800 0.071 0.000 1.029 426 D HN 0.290 nan 8.370 nan 0.000 0.517 427 K N 2.871 123.212 120.400 -0.099 0.000 2.152 427 K HA -0.149 4.174 4.320 0.005 0.000 0.206 427 K C 0.963 177.506 176.600 -0.095 0.000 1.048 427 K CA 1.142 57.312 56.287 -0.194 0.000 0.933 427 K CB 0.198 32.291 32.500 -0.678 0.000 0.721 427 K HN 0.084 nan 8.250 nan 0.000 0.447 428 E N 1.125 121.279 120.200 -0.077 0.000 2.152 428 E HA -0.104 4.249 4.350 0.005 0.000 0.192 428 E C 2.189 178.786 176.600 -0.005 0.000 0.983 428 E CA 1.438 57.815 56.400 -0.037 0.000 0.818 428 E CB -0.228 29.450 29.700 -0.036 0.000 0.758 428 E HN 0.596 nan 8.360 nan 0.000 0.467 429 S N 0.575 116.279 115.700 0.007 0.000 2.419 429 S HA -0.122 4.351 4.470 0.005 0.000 0.235 429 S C 2.096 176.712 174.600 0.026 0.000 1.019 429 S CA 0.821 59.033 58.200 0.020 0.000 0.982 429 S CB -0.554 62.666 63.200 0.032 0.000 0.789 429 S HN 0.215 nan 8.310 nan 0.000 0.490 430 I N 1.024 121.615 120.570 0.035 0.000 2.439 430 I HA 0.020 4.193 4.170 0.005 0.000 0.251 430 I C 1.432 177.596 176.117 0.078 0.000 1.139 430 I CA 0.726 62.063 61.300 0.061 0.000 1.438 430 I CB -0.428 37.625 38.000 0.089 0.000 1.085 430 I HN 0.272 nan 8.210 nan 0.000 0.427 431 K N 1.193 121.622 120.400 0.049 0.000 3.239 431 K HA -0.224 4.099 4.320 0.005 0.000 0.270 431 K C -0.238 176.393 176.600 0.052 0.000 1.049 431 K CA -0.215 56.097 56.287 0.042 0.000 0.769 431 K CB -1.325 31.201 32.500 0.044 0.000 1.305 431 K HN 0.437 nan 8.250 nan 0.000 0.469 432 c N 1.325 119.951 118.600 0.043 0.000 2.648 432 c HA 0.134 4.706 4.570 0.005 0.000 0.419 432 c C -0.415 173.678 174.090 0.004 0.000 1.352 432 c CA -1.448 54.899 56.329 0.029 0.000 1.816 432 c CB 0.394 42.918 42.510 0.023 0.000 2.598 432 c HN 0.528 nan 8.230 nan 0.000 0.598 433 P HA -0.064 nan 4.420 nan 0.000 0.218 433 P C 0.501 177.790 177.300 -0.019 0.000 1.146 433 P CA 1.332 64.420 63.100 -0.021 0.000 0.813 433 P CB -0.094 31.581 31.700 -0.042 0.000 0.778 434 c N -4.452 114.137 118.600 -0.019 0.000 3.277 434 c HA 0.562 5.135 4.570 0.005 0.000 0.367 434 c C -0.284 173.804 174.090 -0.003 0.000 1.949 434 c CA -1.061 55.259 56.329 -0.014 0.000 1.428 434 c CB 0.703 43.201 42.510 -0.020 0.000 2.409 434 c HN -0.197 nan 8.230 nan 0.000 0.460 435 E N 2.492 122.695 120.200 0.005 0.000 2.217 435 E HA 0.398 4.751 4.350 0.005 0.000 0.279 435 E C -2.268 174.360 176.600 0.046 0.000 1.068 435 E CA -1.585 54.827 56.400 0.020 0.000 0.882 435 E CB 0.308 30.023 29.700 0.025 0.000 1.039 435 E HN 0.444 nan 8.360 nan 0.000 0.418 436 P HA -0.071 nan 4.420 nan 0.000 0.264 436 P C -0.009 177.417 177.300 0.210 0.000 1.183 436 P CA 0.269 63.450 63.100 0.136 0.000 0.763 436 P CB 0.475 32.280 31.700 0.176 0.000 0.807 437 E N 3.287 123.566 120.200 0.132 0.000 2.344 437 E HA 0.040 4.393 4.350 0.005 0.000 0.270 437 E C 0.075 176.666 176.600 -0.015 0.000 1.021 437 E CA -0.656 55.785 56.400 0.069 0.000 0.887 437 E CB 0.536 30.236 29.700 0.001 0.000 0.997 437 E HN 0.312 nan 8.360 nan 0.000 0.429 438 R N 3.910 124.311 120.500 -0.166 0.000 2.340 438 R HA 0.234 4.577 4.340 0.005 0.000 0.300 438 R C -0.400 175.717 176.300 -0.305 0.000 1.069 438 R CA -0.523 55.218 56.100 -0.597 0.000 0.984 438 R CB 0.560 30.503 30.300 -0.595 0.000 1.003 438 R HN 0.292 nan 8.270 nan 0.000 0.459 439 I N 4.370 124.764 120.570 -0.294 0.000 2.291 439 I HA 0.049 4.221 4.170 0.005 0.000 0.292 439 I C 1.064 177.100 176.117 -0.134 0.000 1.064 439 I CA -0.396 60.820 61.300 -0.140 0.000 1.269 439 I CB 0.558 38.523 38.000 -0.058 0.000 1.418 439 I HN 0.961 nan 8.210 nan 0.000 0.485 440 S N 4.684 120.323 115.700 -0.101 0.000 2.406 440 S HA -0.121 4.351 4.470 0.005 0.000 0.228 440 S C 1.295 175.855 174.600 -0.067 0.000 1.020 440 S CA 0.437 58.587 58.200 -0.083 0.000 0.965 440 S CB -0.084 63.081 63.200 -0.059 0.000 0.798 440 S HN 0.605 nan 8.310 nan 0.000 0.488 441 Q N 1.486 121.254 119.800 -0.053 0.000 2.500 441 Q HA 0.197 4.540 4.340 0.005 0.000 0.213 441 Q C 0.657 176.619 176.000 -0.063 0.000 0.974 441 Q CA 0.284 56.065 55.803 -0.037 0.000 0.918 441 Q CB -0.305 28.430 28.738 -0.006 0.000 0.980 441 Q HN 0.556 nan 8.270 nan 0.000 0.505 442 S N 0.423 116.066 115.700 -0.096 0.000 2.465 442 S HA 0.136 4.609 4.470 0.005 0.000 0.279 442 S C 1.250 175.731 174.600 -0.198 0.000 1.201 442 S CA -0.192 57.913 58.200 -0.157 0.000 1.053 442 S CB 0.929 64.050 63.200 -0.132 0.000 0.953 442 S HN 0.369 nan 8.310 nan 0.000 0.488 443 T N 1.480 115.898 114.554 -0.226 0.000 2.995 443 T HA -0.063 4.290 4.350 0.005 0.000 0.269 443 T C 1.582 176.139 174.700 -0.239 0.000 1.091 443 T CA 0.800 62.795 62.100 -0.175 0.000 1.128 443 T CB -0.712 68.092 68.868 -0.106 0.000 0.891 443 T HN 0.641 nan 8.240 nan 0.000 0.492 444 c N 1.812 120.139 118.600 -0.456 0.000 2.576 444 c HA 0.306 4.879 4.570 0.005 0.000 0.267 444 c C 0.927 174.734 174.090 -0.471 0.000 1.364 444 c CA -0.953 55.006 56.329 -0.617 0.000 1.723 444 c CB -2.381 39.254 42.510 -1.458 0.000 1.778 444 c HN 0.687 nan 8.230 nan 0.000 0.572 445 N N 0.151 118.673 118.700 -0.296 0.000 2.686 445 N HA -0.183 4.560 4.740 0.005 0.000 0.261 445 N C -0.652 174.830 175.510 -0.048 0.000 1.001 445 N CA -0.128 52.834 53.050 -0.148 0.000 0.764 445 N CB -0.750 37.720 38.487 -0.028 0.000 0.898 445 N HN 0.372 nan 8.380 nan 0.000 0.544 446 F N 0.654 120.562 119.950 -0.069 0.000 2.410 446 F HA 0.393 4.923 4.527 0.005 0.000 0.334 446 F C 0.740 176.438 175.800 -0.170 0.000 1.134 446 F CA -0.271 57.733 58.000 0.007 0.000 1.227 446 F CB 0.402 39.412 39.000 0.016 0.000 1.194 446 F HN 0.013 nan 8.300 nan 0.000 0.571 447 Y N 0.256 120.701 120.300 0.242 0.000 2.446 447 Y HA 0.619 5.172 4.550 0.005 0.000 0.345 447 Y C -0.550 175.372 175.900 0.038 0.000 0.984 447 Y CA -0.944 57.219 58.100 0.105 0.000 1.058 447 Y CB 1.928 40.437 38.460 0.082 0.000 1.220 447 Y HN 0.161 nan 8.280 nan 0.000 0.455 448 V N 1.974 121.955 119.914 0.112 0.000 2.604 448 V HA 0.268 4.391 4.120 0.005 0.000 0.305 448 V C -0.726 175.398 176.094 0.051 0.000 1.043 448 V CA -1.116 61.206 62.300 0.036 0.000 0.888 448 V CB 1.865 33.668 31.823 -0.033 0.000 0.995 448 V HN 0.913 nan 8.190 nan 0.000 0.429 449 c N 4.813 123.437 118.600 0.040 0.000 2.192 449 c HA 0.320 4.893 4.570 0.005 0.000 0.337 449 c C 1.575 175.612 174.090 -0.089 0.000 1.103 449 c CA -0.545 55.785 56.329 0.002 0.000 1.581 449 c CB -1.390 41.141 42.510 0.035 0.000 2.070 449 c HN 0.899 nan 8.230 nan 0.000 0.485 450 N N 2.241 120.890 118.700 -0.085 0.000 2.446 450 N HA -0.018 4.724 4.740 0.005 0.000 0.179 450 N C 1.042 176.462 175.510 -0.151 0.000 1.054 450 N CA 0.734 53.714 53.050 -0.117 0.000 0.905 450 N CB 0.036 38.476 38.487 -0.079 0.000 0.973 450 N HN 0.881 nan 8.380 nan 0.000 0.448 451 c N 0.278 118.793 118.600 -0.142 0.000 2.582 451 c HA 0.691 5.264 4.570 0.005 0.000 0.477 451 c C 0.468 174.444 174.090 -0.190 0.000 1.221 451 c CA -1.138 55.110 56.329 -0.134 0.000 1.572 451 c CB -1.425 41.034 42.510 -0.085 0.000 1.866 451 c HN -0.121 nan 8.230 nan 0.000 0.594 452 V N 0.662 120.403 119.914 -0.290 0.000 3.102 452 V HA 0.463 4.586 4.120 0.005 0.000 0.312 452 V C -0.299 175.600 176.094 -0.324 0.000 1.135 452 V CA -0.314 61.750 62.300 -0.392 0.000 1.022 452 V CB 2.126 33.460 31.823 -0.814 0.000 1.056 452 V HN 0.664 nan 8.190 nan 0.000 0.436 453 E N 3.640 123.688 120.200 -0.255 0.000 2.341 453 E HA 0.070 4.423 4.350 0.005 0.000 0.256 453 E C -0.778 175.695 176.600 -0.211 0.000 1.125 453 E CA -0.182 56.130 56.400 -0.147 0.000 0.939 453 E CB 0.341 30.004 29.700 -0.062 0.000 0.991 453 E HN 0.286 nan 8.360 nan 0.000 0.458 454 K N 4.147 124.453 120.400 -0.157 0.000 2.248 454 K HA 0.190 4.512 4.320 0.005 0.000 0.281 454 K C 0.484 176.990 176.600 -0.156 0.000 1.054 454 K CA -0.233 55.956 56.287 -0.163 0.000 0.903 454 K CB 1.031 33.448 32.500 -0.139 0.000 1.077 454 K HN 0.504 nan 8.250 nan 0.000 0.474 455 R N 0.663 120.987 120.500 -0.293 0.000 2.317 455 R HA 0.205 4.547 4.340 0.005 0.000 0.208 455 R C 0.303 176.528 176.300 -0.126 0.000 0.914 455 R CA -0.005 55.846 56.100 -0.415 0.000 1.060 455 R CB 0.579 30.472 30.300 -0.678 0.000 1.015 455 R HN 0.506 nan 8.270 nan 0.000 0.498 456 A N 1.516 124.279 122.820 -0.094 0.000 2.566 456 A HA 0.571 4.894 4.320 0.005 0.000 0.292 456 A C -1.239 176.314 177.584 -0.052 0.000 1.112 456 A CA -0.792 51.209 52.037 -0.059 0.000 0.707 456 A CB 1.594 20.539 19.000 -0.090 0.000 1.302 456 A HN 0.209 nan 8.150 nan 0.000 0.409 457 E N 0.104 120.283 120.200 -0.035 0.000 2.423 457 E HA 0.633 4.986 4.350 0.005 0.000 0.280 457 E C -1.647 174.932 176.600 -0.035 0.000 1.030 457 E CA -0.824 55.553 56.400 -0.039 0.000 0.812 457 E CB 1.254 30.945 29.700 -0.015 0.000 1.313 457 E HN 0.480 nan 8.360 nan 0.000 0.456 458 I N 1.339 121.884 120.570 -0.042 0.000 2.385 458 I HA 0.402 4.574 4.170 0.005 0.000 0.294 458 I C 0.214 176.318 176.117 -0.021 0.000 0.988 458 I CA -0.786 60.493 61.300 -0.036 0.000 1.265 458 I CB 0.975 38.945 38.000 -0.050 0.000 1.388 458 I HN 0.345 nan 8.210 nan 0.000 0.480 459 K N 3.548 123.940 120.400 -0.013 0.000 2.208 459 K HA 0.494 4.817 4.320 0.005 0.000 0.240 459 K C -0.559 176.038 176.600 -0.005 0.000 1.088 459 K CA -1.088 55.195 56.287 -0.007 0.000 0.902 459 K CB 0.584 33.082 32.500 -0.003 0.000 1.355 459 K HN 0.330 nan 8.250 nan 0.000 0.526 460 E N 1.622 121.816 120.200 -0.009 0.000 2.459 460 E HA -0.018 4.335 4.350 0.005 0.000 0.264 460 E C -0.118 176.476 176.600 -0.010 0.000 1.055 460 E CA 0.718 57.108 56.400 -0.018 0.000 0.957 460 E CB -0.001 29.680 29.700 -0.032 0.000 0.952 460 E HN 0.421 nan 8.360 nan 0.000 0.448 461 N N 2.450 121.140 118.700 -0.017 0.000 2.741 461 N HA -0.244 4.499 4.740 0.005 0.000 0.251 461 N C -0.883 174.666 175.510 0.065 0.000 1.112 461 N CA 1.009 54.072 53.050 0.021 0.000 0.750 461 N CB -1.140 37.345 38.487 -0.002 0.000 1.119 461 N HN 0.574 nan 8.380 nan 0.000 0.561 462 N N -0.976 117.760 118.700 0.060 0.000 2.776 462 N HA -0.220 4.522 4.740 0.005 0.000 0.250 462 N C -0.206 175.297 175.510 -0.012 0.000 1.112 462 N CA 1.074 54.139 53.050 0.024 0.000 0.733 462 N CB -1.069 37.435 38.487 0.028 0.000 1.097 462 N HN 0.723 nan 8.380 nan 0.000 0.558 463 Q N 0.720 120.517 119.800 -0.005 0.000 2.274 463 Q HA 0.396 4.739 4.340 0.005 0.000 0.256 463 Q C -0.431 175.561 176.000 -0.014 0.000 0.927 463 Q CA -0.416 55.382 55.803 -0.009 0.000 0.939 463 Q CB 1.022 29.759 28.738 -0.001 0.000 1.201 463 Q HN 0.084 nan 8.270 nan 0.000 0.426 464 V N 5.486 125.390 119.914 -0.016 0.000 2.408 464 V HA 0.266 4.388 4.120 0.005 0.000 0.267 464 V C 0.066 176.156 176.094 -0.006 0.000 1.047 464 V CA -0.387 61.904 62.300 -0.016 0.000 0.937 464 V CB 0.676 32.491 31.823 -0.014 0.000 0.999 464 V HN 0.595 nan 8.190 nan 0.000 0.472 465 V N 4.312 124.223 119.914 -0.005 0.000 2.823 465 V HA 0.617 4.740 4.120 0.005 0.000 0.312 465 V C -0.172 175.930 176.094 0.013 0.000 1.072 465 V CA -1.127 61.178 62.300 0.009 0.000 0.937 465 V CB 2.060 33.894 31.823 0.018 0.000 1.013 465 V HN 0.561 nan 8.190 nan 0.000 0.430 466 I N 2.259 122.844 120.570 0.025 0.000 2.741 466 I HA 0.096 4.268 4.170 0.005 0.000 0.288 466 I C 0.989 177.180 176.117 0.125 0.000 1.192 466 I CA 0.392 61.730 61.300 0.064 0.000 1.426 466 I CB -0.649 37.415 38.000 0.107 0.000 1.367 466 I HN 0.823 nan 8.210 nan 0.000 0.563 467 K N 4.377 124.882 120.400 0.174 0.000 2.440 467 K HA -0.091 4.232 4.320 0.005 0.000 0.270 467 K C 1.100 177.824 176.600 0.207 0.000 0.980 467 K CA 0.037 56.444 56.287 0.201 0.000 0.953 467 K CB 0.607 33.276 32.500 0.281 0.000 0.925 467 K HN 0.443 nan 8.250 nan 0.000 0.497 468 E N 1.958 122.222 120.200 0.107 0.000 2.038 468 E HA -0.217 4.136 4.350 0.005 0.000 0.195 468 E C 0.919 177.527 176.600 0.014 0.000 1.000 468 E CA 1.800 58.234 56.400 0.057 0.000 0.803 468 E CB 0.083 29.794 29.700 0.018 0.000 0.750 468 E HN 0.543 nan 8.360 nan 0.000 0.448 469 E N -1.167 118.977 120.200 -0.094 0.000 2.448 469 E HA -0.165 4.188 4.350 0.005 0.000 0.203 469 E C 0.842 177.146 176.600 -0.494 0.000 1.046 469 E CA 0.939 57.130 56.400 -0.348 0.000 0.871 469 E CB -0.166 29.187 29.700 -0.579 0.000 0.790 469 E HN 0.385 nan 8.360 nan 0.000 0.545 470 F N -1.235 118.781 119.950 0.110 0.000 2.817 470 F HA 0.268 4.797 4.527 0.004 0.000 0.333 470 F C 2.024 178.000 175.800 0.293 0.000 1.085 470 F CA -0.652 57.468 58.000 0.199 0.000 1.170 470 F CB 0.376 39.556 39.000 0.299 0.000 1.066 470 F HN -0.138 nan 8.300 nan 0.000 0.564 471 R N 1.445 122.150 120.500 0.340 0.000 2.083 471 R HA -0.172 4.171 4.340 0.005 0.000 0.237 471 R C 1.079 177.512 176.300 0.222 0.000 1.137 471 R CA 2.339 58.605 56.100 0.276 0.000 0.951 471 R CB -0.593 29.806 30.300 0.164 0.000 0.851 471 R HN 0.161 nan 8.270 nan 0.000 0.434 472 D N -0.439 120.053 120.400 0.153 0.000 2.144 472 D HA -0.179 4.464 4.640 0.005 0.000 0.199 472 D C 1.648 178.001 176.300 0.087 0.000 0.984 472 D CA 1.069 55.128 54.000 0.099 0.000 0.834 472 D CB -0.480 40.358 40.800 0.063 0.000 0.955 472 D HN 0.339 nan 8.370 nan 0.000 0.465 473 Y N -0.042 120.246 120.300 -0.020 0.000 2.274 473 Y HA -0.194 4.359 4.550 0.005 0.000 0.290 473 Y C 0.780 176.504 175.900 -0.293 0.000 1.145 473 Y CA 1.217 59.217 58.100 -0.168 0.000 1.203 473 Y CB -0.272 38.049 38.460 -0.232 0.000 0.984 473 Y HN -0.012 nan 8.280 nan 0.000 0.533 474 Y N 2.389 122.744 120.300 0.091 0.000 2.881 474 Y HA 0.200 4.753 4.550 0.005 0.000 0.369 474 Y C -0.143 175.743 175.900 -0.023 0.000 1.066 474 Y CA -0.111 57.993 58.100 0.007 0.000 1.616 474 Y CB -0.524 38.009 38.460 0.121 0.000 1.436 474 Y HN 0.211 nan 8.280 nan 0.000 0.505 475 E N 0.000 120.192 120.200 -0.013 0.000 2.725 475 E HA 0.000 4.353 4.350 0.005 0.000 0.291 475 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 475 E CB 0.000 29.720 29.700 0.032 0.000 0.812 475 E HN 0.000 nan 8.360 nan 0.000 0.440