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 4aig_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPQRYIELV VVADRRVFMK YNSDLNIIRT RVHEIVNIIN EFYRSLNIRV DATA SEQUENCE SLTDLEIWSG QDFITIQSSS SNTLNSFGEW RERVLLTRKR HDNAQLLTAI DATA SEQUENCE NFEGKIIGKA YTSSMcNPRS SVGIVKDHSP INLLVAVTMA HELGHNLGME DATA SEQUENCE HDGKDcLRGA SLcIMRPGLT PGRSYEFSDD SMGYYQKFLN QYKPQcILNK DATA SEQUENCE P 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.517 175.510 0.011 0.000 1.280 2 N CA 0.000 53.056 53.050 0.009 0.000 0.885 2 N CB 0.000 38.498 38.487 0.018 0.000 1.341 3 L N 3.086 124.329 121.223 0.033 0.000 2.262 3 L HA 0.575 4.918 4.340 0.006 0.000 0.288 3 L C -2.166 174.734 176.870 0.049 0.000 1.035 3 L CA -1.555 53.319 54.840 0.057 0.000 0.820 3 L CB 1.336 43.468 42.059 0.123 0.000 1.204 3 L HN 0.336 nan 8.230 nan 0.000 0.424 4 P HA 0.073 nan 4.420 nan 0.000 0.276 4 P C -0.927 176.381 177.300 0.013 0.000 1.244 4 P CA -0.666 62.447 63.100 0.022 0.000 0.801 4 P CB 0.865 32.572 31.700 0.013 0.000 1.006 5 Q N 2.016 121.802 119.800 -0.022 0.000 2.271 5 Q HA 0.128 4.471 4.340 0.006 0.000 0.273 5 Q C -0.458 175.404 176.000 -0.232 0.000 1.051 5 Q CA 0.662 56.384 55.803 -0.137 0.000 0.901 5 Q CB 0.168 28.832 28.738 -0.124 0.000 1.174 5 Q HN 0.216 nan 8.270 nan 0.000 0.385 6 R N 3.228 123.527 120.500 -0.334 0.000 2.912 6 R HA 0.530 4.873 4.340 0.006 0.000 0.262 6 R C -1.133 174.828 176.300 -0.565 0.000 1.057 6 R CA -0.755 55.180 56.100 -0.276 0.000 0.981 6 R CB 1.257 31.573 30.300 0.026 0.000 1.201 6 R HN 0.687 nan 8.270 nan 0.000 0.484 7 Y N 0.157 120.483 120.300 0.043 0.000 2.386 7 Y HA 0.504 5.058 4.550 0.006 0.000 0.334 7 Y C 0.047 175.951 175.900 0.006 0.000 1.002 7 Y CA -0.605 57.505 58.100 0.017 0.000 1.068 7 Y CB 1.819 40.289 38.460 0.017 0.000 1.203 7 Y HN 0.289 nan 8.280 nan 0.000 0.443 8 I N 3.386 124.017 120.570 0.101 0.000 2.328 8 I HA 0.277 4.450 4.170 0.006 0.000 0.287 8 I C -0.453 175.701 176.117 0.062 0.000 1.012 8 I CA -0.647 60.684 61.300 0.051 0.000 1.195 8 I CB 1.253 39.228 38.000 -0.042 0.000 1.350 8 I HN 0.598 nan 8.210 nan 0.000 0.464 9 E N 6.329 126.575 120.200 0.078 0.000 2.003 9 E HA 0.215 4.569 4.350 0.006 0.000 0.279 9 E C -0.775 175.889 176.600 0.108 0.000 1.132 9 E CA -0.440 56.009 56.400 0.081 0.000 0.888 9 E CB 1.021 30.772 29.700 0.085 0.000 1.056 9 E HN 0.298 nan 8.360 nan 0.000 0.399 10 L N 4.115 125.384 121.223 0.077 0.000 2.309 10 L HA 0.325 4.668 4.340 0.006 0.000 0.282 10 L C -0.967 175.943 176.870 0.066 0.000 1.036 10 L CA -0.693 54.198 54.840 0.085 0.000 0.806 10 L CB 1.532 43.618 42.059 0.046 0.000 1.220 10 L HN 0.190 nan 8.230 nan 0.000 0.429 11 V N 5.732 125.687 119.914 0.070 0.000 2.417 11 V HA 0.504 4.628 4.120 0.006 0.000 0.291 11 V C -0.379 175.754 176.094 0.066 0.000 1.024 11 V CA -0.650 61.651 62.300 0.001 0.000 0.861 11 V CB 1.800 33.515 31.823 -0.179 0.000 0.985 11 V HN 0.543 nan 8.190 nan 0.000 0.436 12 V N 5.629 125.565 119.914 0.037 0.000 2.513 12 V HA 0.527 4.651 4.120 0.006 0.000 0.299 12 V C -0.280 175.794 176.094 -0.034 0.000 1.035 12 V CA -0.560 61.753 62.300 0.021 0.000 0.889 12 V CB 2.050 33.873 31.823 0.000 0.000 0.988 12 V HN 0.599 nan 8.190 nan 0.000 0.440 13 V N 3.836 123.688 119.914 -0.104 0.000 2.409 13 V HA 0.761 4.885 4.120 0.006 0.000 0.291 13 V C 0.275 176.105 176.094 -0.441 0.000 1.020 13 V CA -0.574 61.527 62.300 -0.331 0.000 0.848 13 V CB 1.617 33.178 31.823 -0.436 0.000 0.990 13 V HN 0.979 nan 8.190 nan 0.000 0.430 14 A N 3.879 126.458 122.820 -0.401 0.000 2.292 14 A HA 0.744 5.067 4.320 0.006 0.000 0.319 14 A C -0.131 177.264 177.584 -0.315 0.000 1.206 14 A CA -0.614 51.252 52.037 -0.285 0.000 0.835 14 A CB 0.638 19.561 19.000 -0.129 0.000 1.164 14 A HN 0.901 nan 8.150 nan 0.000 0.505 15 D N 1.487 121.776 120.400 -0.184 0.000 2.451 15 D HA 0.155 4.798 4.640 0.006 0.000 0.259 15 D C 1.014 177.424 176.300 0.183 0.000 1.201 15 D CA -0.578 53.448 54.000 0.045 0.000 1.028 15 D CB 0.442 41.299 40.800 0.096 0.000 1.095 15 D HN 0.390 nan 8.370 nan 0.000 0.539 16 R N -0.389 120.265 120.500 0.255 0.000 2.096 16 R HA -0.133 4.210 4.340 0.006 0.000 0.240 16 R C 2.305 178.734 176.300 0.215 0.000 1.139 16 R CA 1.401 57.644 56.100 0.237 0.000 0.952 16 R CB -0.314 30.082 30.300 0.160 0.000 0.854 16 R HN 0.526 nan 8.270 nan 0.000 0.436 17 R N -0.174 120.402 120.500 0.126 0.000 2.096 17 R HA -0.092 4.252 4.340 0.006 0.000 0.235 17 R C 2.320 178.671 176.300 0.085 0.000 1.127 17 R CA 1.220 57.362 56.100 0.070 0.000 0.968 17 R CB -0.294 30.012 30.300 0.009 0.000 0.861 17 R HN 0.051 nan 8.270 nan 0.000 0.440 18 V N 0.469 120.456 119.914 0.121 0.000 2.427 18 V HA -0.230 3.893 4.120 0.006 0.000 0.248 18 V C 1.850 178.118 176.094 0.290 0.000 1.051 18 V CA 1.572 63.989 62.300 0.196 0.000 1.048 18 V CB -0.502 31.401 31.823 0.135 0.000 0.666 18 V HN 0.230 nan 8.190 nan 0.000 0.456 19 F N 0.086 120.098 119.950 0.102 0.000 2.134 19 F HA -0.194 4.336 4.527 0.005 0.000 0.299 19 F C 2.309 178.164 175.800 0.091 0.000 1.097 19 F CA 1.771 59.832 58.000 0.100 0.000 1.264 19 F CB -0.195 38.856 39.000 0.085 0.000 1.001 19 F HN 0.054 nan 8.300 nan 0.000 0.479 20 M N 0.394 120.002 119.600 0.014 0.000 2.200 20 M HA -0.140 4.343 4.480 0.006 0.000 0.265 20 M C 2.242 178.457 176.300 -0.141 0.000 1.066 20 M CA 1.442 56.671 55.300 -0.118 0.000 1.127 20 M CB -1.407 31.188 32.600 -0.009 0.000 1.379 20 M HN 0.186 nan 8.290 nan 0.000 0.420 21 K N -0.197 120.143 120.400 -0.100 0.000 2.152 21 K HA -0.183 4.140 4.320 0.006 0.000 0.206 21 K C 0.464 176.807 176.600 -0.428 0.000 1.048 21 K CA 1.376 57.518 56.287 -0.242 0.000 0.933 21 K CB -0.015 32.338 32.500 -0.245 0.000 0.721 21 K HN 0.271 nan 8.250 nan 0.000 0.447 22 Y N 0.947 121.173 120.300 -0.123 0.000 2.811 22 Y HA 0.160 4.713 4.550 0.005 0.000 0.330 22 Y C 0.031 175.819 175.900 -0.187 0.000 1.081 22 Y CA -0.394 57.630 58.100 -0.126 0.000 1.408 22 Y CB -0.067 38.339 38.460 -0.089 0.000 1.235 22 Y HN 0.200 nan 8.280 nan 0.000 0.529 23 N N 0.527 119.125 118.700 -0.171 0.000 2.735 23 N HA -0.274 4.469 4.740 0.006 0.000 0.248 23 N C 0.053 175.386 175.510 -0.295 0.000 1.083 23 N CA 1.020 53.956 53.050 -0.189 0.000 0.703 23 N CB -1.363 37.057 38.487 -0.113 0.000 1.005 23 N HN 0.258 nan 8.380 nan 0.000 0.550 24 S N -1.411 113.928 115.700 -0.602 0.000 3.533 24 S HA -0.239 4.235 4.470 0.006 0.000 0.347 24 S C -0.399 173.899 174.600 -0.504 0.000 1.101 24 S CA 1.013 58.483 58.200 -1.217 0.000 1.009 24 S CB -0.889 61.846 63.200 -0.775 0.000 0.916 24 S HN 0.678 nan 8.310 nan 0.000 0.496 25 D N 0.870 121.132 120.400 -0.230 0.000 2.427 25 D HA 0.273 4.916 4.640 0.006 0.000 0.226 25 D C 1.061 177.397 176.300 0.060 0.000 1.076 25 D CA -0.615 53.369 54.000 -0.027 0.000 0.849 25 D CB 0.594 41.383 40.800 -0.018 0.000 1.052 25 D HN 0.087 nan 8.370 nan 0.000 0.515 26 L N 4.231 125.532 121.223 0.129 0.000 2.042 26 L HA -0.210 4.133 4.340 0.006 0.000 0.210 26 L C 1.386 178.266 176.870 0.017 0.000 1.076 26 L CA 1.657 56.566 54.840 0.116 0.000 0.749 26 L CB -0.607 41.519 42.059 0.111 0.000 0.893 26 L HN 0.452 nan 8.230 nan 0.000 0.432 27 N N -0.248 118.452 118.700 -0.001 0.000 2.120 27 N HA -0.174 4.569 4.740 0.006 0.000 0.188 27 N C 1.867 177.335 175.510 -0.071 0.000 1.024 27 N CA 1.245 54.271 53.050 -0.041 0.000 0.852 27 N CB -0.117 38.355 38.487 -0.025 0.000 1.003 27 N HN 0.322 nan 8.380 nan 0.000 0.424 28 I N 0.555 121.095 120.570 -0.049 0.000 2.315 28 I HA -0.175 3.998 4.170 0.006 0.000 0.248 28 I C 1.773 177.789 176.117 -0.169 0.000 1.117 28 I CA 0.983 62.243 61.300 -0.067 0.000 1.404 28 I CB -0.198 37.809 38.000 0.012 0.000 1.071 28 I HN 0.128 nan 8.210 nan 0.000 0.419 29 I N 0.309 120.772 120.570 -0.178 0.000 2.252 29 I HA -0.254 3.919 4.170 0.006 0.000 0.245 29 I C 2.777 178.767 176.117 -0.211 0.000 1.102 29 I CA 1.090 62.227 61.300 -0.271 0.000 1.385 29 I CB -0.418 37.495 38.000 -0.145 0.000 1.064 29 I HN 0.168 nan 8.210 nan 0.000 0.414 30 R N 0.706 121.099 120.500 -0.180 0.000 2.073 30 R HA -0.163 4.181 4.340 0.006 0.000 0.234 30 R C 2.272 178.345 176.300 -0.378 0.000 1.134 30 R CA 2.147 58.086 56.100 -0.270 0.000 0.952 30 R CB -0.316 29.815 30.300 -0.281 0.000 0.850 30 R HN 0.250 nan 8.270 nan 0.000 0.433 31 T N 0.813 115.206 114.554 -0.268 0.000 2.746 31 T HA -0.130 4.223 4.350 0.006 0.000 0.267 31 T C 1.814 176.450 174.700 -0.107 0.000 1.039 31 T CA 1.077 63.068 62.100 -0.182 0.000 1.142 31 T CB -0.237 68.563 68.868 -0.113 0.000 0.866 31 T HN 0.255 nan 8.240 nan 0.000 0.444 32 R N 0.585 121.000 120.500 -0.143 0.000 2.083 32 R HA -0.087 4.256 4.340 0.006 0.000 0.237 32 R C 2.394 178.645 176.300 -0.081 0.000 1.137 32 R CA 1.326 57.345 56.100 -0.135 0.000 0.951 32 R CB -0.738 29.400 30.300 -0.271 0.000 0.851 32 R HN 0.285 nan 8.270 nan 0.000 0.434 33 V N 0.202 120.070 119.914 -0.077 0.000 2.358 33 V HA -0.234 3.889 4.120 0.006 0.000 0.246 33 V C 2.116 178.278 176.094 0.113 0.000 1.047 33 V CA 1.800 64.102 62.300 0.004 0.000 1.035 33 V CB -0.716 31.112 31.823 0.009 0.000 0.658 33 V HN 0.482 nan 8.190 nan 0.000 0.452 34 H N -0.105 118.935 119.070 -0.050 0.000 2.387 34 H HA -0.167 4.393 4.556 0.006 0.000 0.299 34 H C 2.397 177.703 175.328 -0.036 0.000 1.099 34 H CA 1.616 57.643 56.048 -0.035 0.000 1.315 34 H CB 0.244 29.988 29.762 -0.030 0.000 1.380 34 H HN 0.559 nan 8.280 nan 0.000 0.513 35 E N 0.537 120.789 120.200 0.085 0.000 2.107 35 E HA -0.094 4.259 4.350 0.006 0.000 0.191 35 E C 2.213 178.809 176.600 -0.007 0.000 0.982 35 E CA 0.469 56.882 56.400 0.022 0.000 0.809 35 E CB 0.147 29.849 29.700 0.003 0.000 0.756 35 E HN 0.459 nan 8.360 nan 0.000 0.459 36 I N 0.772 121.341 120.570 -0.002 0.000 2.286 36 I HA -0.240 3.933 4.170 0.006 0.000 0.248 36 I C 2.242 178.358 176.117 -0.002 0.000 1.115 36 I CA 0.798 62.094 61.300 -0.006 0.000 1.392 36 I CB -0.081 37.919 38.000 -0.000 0.000 1.065 36 I HN -0.000 nan 8.210 nan 0.000 0.418 37 V N 1.079 120.994 119.914 0.003 0.000 2.427 37 V HA -0.222 3.901 4.120 0.006 0.000 0.248 37 V C 2.094 178.172 176.094 -0.026 0.000 1.051 37 V CA 1.598 63.895 62.300 -0.005 0.000 1.048 37 V CB -0.829 30.980 31.823 -0.024 0.000 0.666 37 V HN 0.446 nan 8.190 nan 0.000 0.456 38 N N 0.514 119.191 118.700 -0.039 0.000 2.120 38 N HA -0.098 4.645 4.740 0.006 0.000 0.188 38 N C 1.746 177.194 175.510 -0.103 0.000 1.024 38 N CA 1.607 54.624 53.050 -0.054 0.000 0.852 38 N CB -0.340 38.121 38.487 -0.043 0.000 1.003 38 N HN 0.434 nan 8.380 nan 0.000 0.424 39 I N 0.765 121.247 120.570 -0.147 0.000 2.315 39 I HA -0.164 4.009 4.170 0.006 0.000 0.248 39 I C 1.989 177.812 176.117 -0.490 0.000 1.117 39 I CA 0.698 61.800 61.300 -0.331 0.000 1.404 39 I CB -0.142 37.681 38.000 -0.295 0.000 1.071 39 I HN 0.037 nan 8.210 nan 0.000 0.419 40 I N 0.749 121.225 120.570 -0.157 0.000 2.226 40 I HA -0.293 3.880 4.170 0.006 0.000 0.245 40 I C 2.214 178.452 176.117 0.201 0.000 1.100 40 I CA 1.192 62.566 61.300 0.123 0.000 1.374 40 I CB -0.482 37.637 38.000 0.199 0.000 1.057 40 I HN 0.309 nan 8.210 nan 0.000 0.413 41 N N 0.773 119.514 118.700 0.068 0.000 2.223 41 N HA -0.181 4.563 4.740 0.006 0.000 0.185 41 N C 1.688 177.241 175.510 0.072 0.000 1.016 41 N CA 1.219 54.323 53.050 0.090 0.000 0.863 41 N CB -0.112 38.392 38.487 0.028 0.000 0.983 41 N HN 0.469 nan 8.380 nan 0.000 0.429 42 E N -0.334 119.827 120.200 -0.064 0.000 2.051 42 E HA -0.134 4.219 4.350 0.006 0.000 0.192 42 E C 1.592 178.220 176.600 0.047 0.000 0.991 42 E CA 0.890 57.241 56.400 -0.082 0.000 0.799 42 E CB -0.153 29.403 29.700 -0.241 0.000 0.748 42 E HN 0.272 nan 8.360 nan 0.000 0.449 43 F N -0.410 119.598 119.950 0.097 0.000 2.134 43 F HA -0.152 4.379 4.527 0.007 0.000 0.299 43 F C 1.878 177.734 175.800 0.093 0.000 1.097 43 F CA 0.975 58.999 58.000 0.040 0.000 1.264 43 F CB -0.790 38.171 39.000 -0.064 0.000 1.001 43 F HN 0.069 nan 8.300 nan 0.000 0.479 44 Y N -0.663 119.850 120.300 0.354 0.000 2.490 44 Y HA 0.103 4.656 4.550 0.005 0.000 0.281 44 Y C 2.329 178.282 175.900 0.088 0.000 1.174 44 Y CA 0.137 58.358 58.100 0.202 0.000 1.295 44 Y CB -0.372 38.153 38.460 0.109 0.000 1.062 44 Y HN -0.085 nan 8.280 nan 0.000 0.522 45 R N 0.137 120.755 120.500 0.196 0.000 2.096 45 R HA -0.167 4.176 4.340 0.006 0.000 0.235 45 R C 2.200 178.556 176.300 0.093 0.000 1.127 45 R CA 1.764 57.934 56.100 0.117 0.000 0.968 45 R CB -0.203 30.150 30.300 0.089 0.000 0.861 45 R HN 0.412 nan 8.270 nan 0.000 0.440 46 S N -0.208 115.554 115.700 0.103 0.000 2.481 46 S HA -0.075 4.398 4.470 0.006 0.000 0.231 46 S C 1.585 176.222 174.600 0.062 0.000 0.996 46 S CA 0.580 58.830 58.200 0.082 0.000 0.942 46 S CB 0.004 63.263 63.200 0.098 0.000 0.768 46 S HN 0.183 nan 8.310 nan 0.000 0.520 47 L N 1.541 122.790 121.223 0.042 0.000 2.592 47 L HA 0.380 4.723 4.340 0.006 0.000 0.227 47 L C 0.729 177.642 176.870 0.070 0.000 1.127 47 L CA 0.154 55.006 54.840 0.020 0.000 0.884 47 L CB -1.023 40.940 42.059 -0.161 0.000 1.065 47 L HN 0.242 nan 8.230 nan 0.000 0.457 48 N N 0.332 119.065 118.700 0.056 0.000 2.747 48 N HA -0.232 4.512 4.740 0.006 0.000 0.249 48 N C -0.493 174.999 175.510 -0.029 0.000 1.107 48 N CA 0.593 53.657 53.050 0.023 0.000 0.707 48 N CB -1.166 37.339 38.487 0.030 0.000 1.054 48 N HN 0.282 nan 8.380 nan 0.000 0.555 49 I N 0.573 121.142 120.570 -0.002 0.000 2.378 49 I HA 0.270 4.443 4.170 0.006 0.000 0.291 49 I C 0.818 176.909 176.117 -0.044 0.000 0.992 49 I CA -0.730 60.531 61.300 -0.065 0.000 1.154 49 I CB 1.735 39.695 38.000 -0.066 0.000 1.315 49 I HN -0.027 nan 8.210 nan 0.000 0.448 50 R N 6.643 127.079 120.500 -0.107 0.000 2.229 50 R HA 0.502 4.846 4.340 0.006 0.000 0.332 50 R C -1.592 174.719 176.300 0.018 0.000 0.989 50 R CA -0.442 55.657 56.100 -0.002 0.000 0.842 50 R CB 1.379 31.726 30.300 0.078 0.000 1.119 50 R HN 0.445 nan 8.270 nan 0.000 0.456 51 V N 4.708 124.617 119.914 -0.008 0.000 2.364 51 V HA 0.173 4.296 4.120 0.006 0.000 0.272 51 V C 0.183 176.280 176.094 0.006 0.000 1.036 51 V CA -0.405 61.879 62.300 -0.027 0.000 0.880 51 V CB 1.093 32.868 31.823 -0.081 0.000 0.991 51 V HN 0.875 nan 8.190 nan 0.000 0.460 52 S N 5.451 121.165 115.700 0.023 0.000 2.475 52 S HA 0.670 5.143 4.470 0.006 0.000 0.298 52 S C -0.731 173.865 174.600 -0.007 0.000 1.119 52 S CA -0.751 57.453 58.200 0.006 0.000 1.085 52 S CB 1.687 64.900 63.200 0.022 0.000 1.028 52 S HN 0.520 nan 8.310 nan 0.000 0.489 53 L N 3.925 125.124 121.223 -0.041 0.000 2.312 53 L HA 0.361 4.705 4.340 0.006 0.000 0.287 53 L C 1.107 177.964 176.870 -0.023 0.000 1.091 53 L CA 0.526 55.344 54.840 -0.037 0.000 0.846 53 L CB -0.132 41.876 42.059 -0.085 0.000 1.219 53 L HN 0.967 nan 8.230 nan 0.000 0.439 54 T N 2.355 116.911 114.554 0.003 0.000 2.857 54 T HA -0.008 4.345 4.350 0.006 0.000 0.266 54 T C 0.041 174.741 174.700 0.000 0.000 1.048 54 T CA 1.237 63.342 62.100 0.008 0.000 1.139 54 T CB -0.139 68.749 68.868 0.033 0.000 0.874 54 T HN 0.692 nan 8.240 nan 0.000 0.455 55 D N -0.875 119.523 120.400 -0.003 0.000 2.769 55 D HA 0.413 5.056 4.640 0.006 0.000 0.219 55 D C -2.154 174.152 176.300 0.010 0.000 1.245 55 D CA -0.664 53.335 54.000 -0.001 0.000 0.801 55 D CB 1.214 41.996 40.800 -0.030 0.000 1.598 55 D HN -0.047 nan 8.370 nan 0.000 0.485 56 L N 2.654 123.893 121.223 0.026 0.000 2.319 56 L HA 0.604 4.947 4.340 0.006 0.000 0.281 56 L C -1.111 175.760 176.870 0.002 0.000 1.005 56 L CA -0.285 54.564 54.840 0.016 0.000 0.828 56 L CB 1.436 43.519 42.059 0.040 0.000 1.227 56 L HN 0.294 nan 8.230 nan 0.000 0.415 57 E N 5.963 126.148 120.200 -0.025 0.000 2.175 57 E HA 0.475 4.828 4.350 0.006 0.000 0.278 57 E C -0.932 175.590 176.600 -0.130 0.000 0.969 57 E CA -0.163 56.219 56.400 -0.029 0.000 0.796 57 E CB 2.275 31.988 29.700 0.023 0.000 1.104 57 E HN 0.593 nan 8.360 nan 0.000 0.395 58 I N 2.401 122.939 120.570 -0.054 0.000 2.410 58 I HA 0.191 4.364 4.170 0.006 0.000 0.286 58 I C -0.460 175.680 176.117 0.038 0.000 1.009 58 I CA -0.801 60.458 61.300 -0.068 0.000 1.111 58 I CB 1.283 39.272 38.000 -0.019 0.000 1.262 58 I HN 0.296 nan 8.210 nan 0.000 0.443 59 W N 5.852 127.100 121.300 -0.086 0.000 2.081 59 W HA 0.142 4.806 4.660 0.005 0.000 0.433 59 W C 1.490 177.850 176.519 -0.265 0.000 0.876 59 W CA -0.732 56.563 57.345 -0.083 0.000 1.631 59 W CB -0.322 29.129 29.460 -0.016 0.000 1.757 59 W HN 0.608 nan 8.180 nan 0.000 0.298 60 S N -0.290 115.239 115.700 -0.285 0.000 2.496 60 S HA 0.052 4.526 4.470 0.006 0.000 0.224 60 S C 1.735 176.115 174.600 -0.366 0.000 0.996 60 S CA 0.759 58.409 58.200 -0.916 0.000 0.927 60 S CB 0.258 62.821 63.200 -1.061 0.000 0.774 60 S HN 0.310 nan 8.310 nan 0.000 0.524 61 G N 1.630 110.355 108.800 -0.124 0.000 2.664 61 G HA2 0.368 4.332 3.960 0.006 0.000 0.216 61 G HA3 0.368 4.332 3.960 0.006 0.000 0.216 61 G C 0.297 175.153 174.900 -0.073 0.000 1.243 61 G CA 0.198 45.265 45.100 -0.054 0.000 0.859 61 G HN 0.669 nan 8.290 nan 0.000 0.574 62 Q N -0.143 119.570 119.800 -0.145 0.000 2.495 62 Q HA 0.466 4.810 4.340 0.006 0.000 0.287 62 Q C -1.915 173.813 176.000 -0.453 0.000 1.078 62 Q CA -0.994 54.643 55.803 -0.277 0.000 0.793 62 Q CB 1.883 30.388 28.738 -0.390 0.000 1.459 62 Q HN 0.057 nan 8.270 nan 0.000 0.422 63 D N 0.641 120.783 120.400 -0.429 0.000 2.372 63 D HA 0.125 4.769 4.640 0.006 0.000 0.243 63 D C -0.354 175.232 176.300 -1.190 0.000 1.121 63 D CA 0.151 53.767 54.000 -0.640 0.000 0.898 63 D CB 0.496 41.165 40.800 -0.218 0.000 1.202 63 D HN 0.489 nan 8.370 nan 0.000 0.428 64 F N 0.460 119.349 119.950 -1.768 0.000 2.695 64 F HA 0.218 4.748 4.527 0.005 0.000 0.303 64 F C 0.884 176.286 175.800 -0.662 0.000 1.091 64 F CA -0.208 57.126 58.000 -1.110 0.000 1.300 64 F CB 0.193 38.526 39.000 -1.112 0.000 1.071 64 F HN 0.267 nan 8.300 nan 0.000 0.578 65 I N -3.785 116.507 120.570 -0.462 0.000 3.002 65 I HA 0.532 4.705 4.170 0.006 0.000 0.310 65 I C -0.373 175.712 176.117 -0.054 0.000 1.087 65 I CA -0.858 60.402 61.300 -0.068 0.000 1.017 65 I CB 1.816 39.920 38.000 0.172 0.000 1.226 65 I HN -0.412 nan 8.210 nan 0.000 0.443 66 T N 5.698 120.257 114.554 0.008 0.000 2.782 66 T HA 0.406 4.759 4.350 0.006 0.000 0.298 66 T C 0.301 175.043 174.700 0.069 0.000 0.944 66 T CA -0.274 61.834 62.100 0.013 0.000 1.001 66 T CB -0.295 68.578 68.868 0.009 0.000 0.932 66 T HN 0.255 nan 8.240 nan 0.000 0.524 67 I N 4.146 124.763 120.570 0.078 0.000 2.598 67 I HA 0.132 4.305 4.170 0.006 0.000 0.284 67 I C 0.730 176.898 176.117 0.085 0.000 1.140 67 I CA 0.185 61.547 61.300 0.104 0.000 1.420 67 I CB -0.438 37.608 38.000 0.077 0.000 1.387 67 I HN 0.594 nan 8.210 nan 0.000 0.553 68 Q N 3.411 123.291 119.800 0.134 0.000 2.416 68 Q HA 0.345 4.688 4.340 0.006 0.000 0.279 68 Q C 0.916 177.027 176.000 0.186 0.000 1.101 68 Q CA -0.688 55.187 55.803 0.120 0.000 0.830 68 Q CB 1.905 30.709 28.738 0.110 0.000 1.402 68 Q HN 0.704 nan 8.270 nan 0.000 0.445 69 S N -0.645 115.139 115.700 0.140 0.000 2.447 69 S HA -0.078 4.396 4.470 0.006 0.000 0.233 69 S C 1.097 175.859 174.600 0.271 0.000 1.006 69 S CA 0.406 58.720 58.200 0.189 0.000 0.957 69 S CB 0.023 63.279 63.200 0.094 0.000 0.773 69 S HN 0.463 nan 8.310 nan 0.000 0.507 70 S N 2.228 118.030 115.700 0.170 0.000 2.422 70 S HA 0.298 4.772 4.470 0.006 0.000 0.283 70 S C 1.273 175.891 174.600 0.029 0.000 1.163 70 S CA -0.127 58.124 58.200 0.085 0.000 1.054 70 S CB 0.518 63.746 63.200 0.047 0.000 0.967 70 S HN 0.531 nan 8.310 nan 0.000 0.499 71 S N 3.966 119.547 115.700 -0.199 0.000 2.423 71 S HA -0.091 4.382 4.470 0.006 0.000 0.231 71 S C 1.982 176.414 174.600 -0.280 0.000 1.014 71 S CA 1.174 59.035 58.200 -0.564 0.000 0.965 71 S CB -0.601 61.949 63.200 -1.084 0.000 0.785 71 S HN 0.679 nan 8.310 nan 0.000 0.495 72 S N 2.487 118.084 115.700 -0.171 0.000 2.355 72 S HA -0.112 4.361 4.470 0.006 0.000 0.222 72 S C 1.853 176.431 174.600 -0.037 0.000 1.031 72 S CA 1.434 59.565 58.200 -0.114 0.000 0.993 72 S CB -0.731 62.423 63.200 -0.077 0.000 0.859 72 S HN 0.620 nan 8.310 nan 0.000 0.453 73 N N 1.031 119.734 118.700 0.004 0.000 2.084 73 N HA -0.051 4.692 4.740 0.006 0.000 0.190 73 N C 1.829 177.394 175.510 0.091 0.000 1.030 73 N CA 1.852 54.934 53.050 0.054 0.000 0.849 73 N CB -1.319 37.205 38.487 0.061 0.000 1.012 73 N HN 0.397 nan 8.380 nan 0.000 0.423 74 T N 1.625 116.234 114.554 0.093 0.000 2.684 74 T HA -0.132 4.222 4.350 0.006 0.000 0.267 74 T C 1.932 176.732 174.700 0.168 0.000 1.036 74 T CA 0.863 63.052 62.100 0.149 0.000 1.148 74 T CB -0.432 68.558 68.868 0.204 0.000 0.863 74 T HN 0.119 nan 8.240 nan 0.000 0.436 75 L N 1.939 123.206 121.223 0.073 0.000 2.046 75 L HA -0.037 4.307 4.340 0.006 0.000 0.208 75 L C 2.109 179.117 176.870 0.230 0.000 1.077 75 L CA 1.662 56.560 54.840 0.097 0.000 0.747 75 L CB -0.841 41.134 42.059 -0.141 0.000 0.896 75 L HN 0.113 nan 8.230 nan 0.000 0.432 76 N N -0.678 118.134 118.700 0.186 0.000 2.058 76 N HA -0.175 4.568 4.740 0.006 0.000 0.191 76 N C 1.863 177.525 175.510 0.254 0.000 1.037 76 N CA 1.807 55.006 53.050 0.248 0.000 0.848 76 N CB -0.263 38.325 38.487 0.169 0.000 1.021 76 N HN 0.436 nan 8.380 nan 0.000 0.422 77 S N -0.112 115.733 115.700 0.242 0.000 2.368 77 S HA -0.092 4.381 4.470 0.006 0.000 0.225 77 S C 1.693 176.519 174.600 0.376 0.000 1.030 77 S CA 0.714 59.073 58.200 0.265 0.000 0.999 77 S CB -0.471 62.869 63.200 0.233 0.000 0.844 77 S HN 0.429 nan 8.310 nan 0.000 0.459 78 F N 2.580 122.688 119.950 0.263 0.000 2.134 78 F HA 0.023 4.553 4.527 0.005 0.000 0.299 78 F C 2.275 178.304 175.800 0.381 0.000 1.097 78 F CA 1.024 59.226 58.000 0.337 0.000 1.264 78 F CB -1.078 38.074 39.000 0.252 0.000 1.001 78 F HN 0.208 nan 8.300 nan 0.000 0.479 79 G N -0.252 108.707 108.800 0.265 0.000 2.440 79 G HA2 -0.292 3.672 3.960 0.006 0.000 0.218 79 G HA3 -0.292 3.672 3.960 0.006 0.000 0.218 79 G C 1.670 176.613 174.900 0.071 0.000 1.154 79 G CA 0.820 46.003 45.100 0.138 0.000 0.767 79 G HN 0.381 nan 8.290 nan 0.000 0.552 80 E N -0.183 120.099 120.200 0.136 0.000 2.077 80 E HA -0.164 4.189 4.350 0.006 0.000 0.193 80 E C 2.123 178.792 176.600 0.115 0.000 0.989 80 E CA 1.133 57.597 56.400 0.108 0.000 0.800 80 E CB -0.335 29.448 29.700 0.139 0.000 0.746 80 E HN 0.608 nan 8.360 nan 0.000 0.452 81 W N 1.973 123.285 121.300 0.021 0.000 2.388 81 W HA -0.103 4.560 4.660 0.005 0.000 0.294 81 W C 2.482 178.973 176.519 -0.047 0.000 1.212 81 W CA 1.841 59.207 57.345 0.035 0.000 1.271 81 W CB -0.197 29.357 29.460 0.156 0.000 1.126 81 W HN -0.033 nan 8.180 nan 0.000 0.535 82 R N 0.614 121.037 120.500 -0.128 0.000 2.073 82 R HA -0.209 4.134 4.340 0.006 0.000 0.234 82 R C 2.246 178.392 176.300 -0.257 0.000 1.134 82 R CA 2.033 57.948 56.100 -0.309 0.000 0.952 82 R CB -0.685 29.482 30.300 -0.221 0.000 0.850 82 R HN 0.338 nan 8.270 nan 0.000 0.433 83 E N 0.184 120.288 120.200 -0.159 0.000 2.077 83 E HA -0.241 4.112 4.350 0.006 0.000 0.193 83 E C 2.121 178.630 176.600 -0.153 0.000 0.989 83 E CA 1.206 57.529 56.400 -0.129 0.000 0.800 83 E CB -0.017 29.633 29.700 -0.083 0.000 0.746 83 E HN 0.234 nan 8.360 nan 0.000 0.452 84 R N -0.340 120.058 120.500 -0.170 0.000 2.127 84 R HA -0.025 4.318 4.340 0.006 0.000 0.217 84 R C 1.698 177.853 176.300 -0.241 0.000 1.074 84 R CA 1.054 57.062 56.100 -0.154 0.000 0.991 84 R CB 0.412 30.661 30.300 -0.084 0.000 0.895 84 R HN 0.119 nan 8.270 nan 0.000 0.450 85 V N -0.136 119.506 119.914 -0.454 0.000 2.911 85 V HA -0.008 4.115 4.120 0.006 0.000 0.237 85 V C 1.681 177.450 176.094 -0.542 0.000 1.156 85 V CA 0.222 62.185 62.300 -0.561 0.000 1.180 85 V CB -0.020 31.250 31.823 -0.921 0.000 0.932 85 V HN 0.149 nan 8.190 nan 0.000 0.483 86 L N -0.127 120.671 121.223 -0.708 0.000 2.131 86 L HA 0.115 4.458 4.340 0.006 0.000 0.206 86 L C 2.076 178.876 176.870 -0.116 0.000 1.087 86 L CA 1.542 56.109 54.840 -0.455 0.000 0.767 86 L CB -0.532 41.214 42.059 -0.522 0.000 0.917 86 L HN 0.256 nan 8.230 nan 0.000 0.441 87 L N -0.452 120.725 121.223 -0.077 0.000 2.131 87 L HA -0.187 4.157 4.340 0.006 0.000 0.210 87 L C 2.584 179.432 176.870 -0.037 0.000 1.092 87 L CA 2.299 57.135 54.840 -0.007 0.000 0.759 87 L CB -0.990 41.015 42.059 -0.089 0.000 0.903 87 L HN 0.589 nan 8.230 nan 0.000 0.435 88 T N -3.058 111.447 114.554 -0.082 0.000 3.007 88 T HA -0.040 4.314 4.350 0.006 0.000 0.270 88 T C 1.539 176.209 174.700 -0.049 0.000 1.107 88 T CA 0.310 62.368 62.100 -0.070 0.000 1.118 88 T CB 0.009 68.825 68.868 -0.087 0.000 0.889 88 T HN 0.133 nan 8.240 nan 0.000 0.506 89 R N 1.122 121.596 120.500 -0.044 0.000 2.641 89 R HA 0.505 4.848 4.340 0.006 0.000 0.197 89 R C 0.370 176.674 176.300 0.008 0.000 1.408 89 R CA -0.804 55.278 56.100 -0.030 0.000 1.040 89 R CB -0.459 29.808 30.300 -0.054 0.000 2.279 89 R HN 0.266 nan 8.270 nan 0.000 0.520 90 K N 2.239 122.645 120.400 0.010 0.000 2.550 90 K HA -0.076 4.247 4.320 0.006 0.000 0.280 90 K C 0.583 177.249 176.600 0.110 0.000 0.987 90 K CA 0.407 56.715 56.287 0.035 0.000 1.048 90 K CB 0.339 32.848 32.500 0.015 0.000 0.879 90 K HN 0.223 nan 8.250 nan 0.000 0.491 91 R N 4.086 124.632 120.500 0.077 0.000 2.484 91 R HA -0.029 4.314 4.340 0.006 0.000 0.293 91 R C -0.281 176.107 176.300 0.146 0.000 1.023 91 R CA 0.312 56.457 56.100 0.074 0.000 1.037 91 R CB 0.201 30.514 30.300 0.020 0.000 0.951 91 R HN 0.785 nan 8.270 nan 0.000 0.418 92 H N 1.343 120.405 119.070 -0.014 0.000 2.990 92 H HA 0.207 4.767 4.556 0.006 0.000 0.336 92 H C -1.098 174.232 175.328 0.004 0.000 1.306 92 H CA -0.884 55.163 56.048 -0.001 0.000 1.118 92 H CB 1.303 31.066 29.762 0.003 0.000 1.856 92 H HN 0.501 nan 8.280 nan 0.000 0.538 93 D N -0.211 120.168 120.400 -0.035 0.000 2.422 93 D HA 0.055 4.699 4.640 0.006 0.000 0.218 93 D C 0.080 176.363 176.300 -0.029 0.000 1.047 93 D CA 0.517 54.477 54.000 -0.066 0.000 0.885 93 D CB 0.996 41.809 40.800 0.021 0.000 1.035 93 D HN 0.509 nan 8.370 nan 0.000 0.502 94 N N -0.066 118.707 118.700 0.122 0.000 2.555 94 N HA 0.390 5.133 4.740 0.006 0.000 0.265 94 N C -2.019 173.665 175.510 0.290 0.000 1.135 94 N CA -0.236 52.913 53.050 0.165 0.000 0.925 94 N CB 2.295 40.846 38.487 0.106 0.000 1.662 94 N HN -0.099 nan 8.380 nan 0.000 0.489 95 A N 2.383 125.378 122.820 0.291 0.000 2.355 95 A HA 0.625 4.948 4.320 0.006 0.000 0.317 95 A C -1.060 176.794 177.584 0.450 0.000 1.094 95 A CA -0.548 51.693 52.037 0.340 0.000 0.764 95 A CB 1.484 20.679 19.000 0.325 0.000 1.230 95 A HN 0.532 nan 8.150 nan 0.000 0.448 96 Q N 1.253 121.255 119.800 0.336 0.000 2.331 96 Q HA 0.388 4.732 4.340 0.006 0.000 0.267 96 Q C -1.408 174.583 176.000 -0.016 0.000 1.006 96 Q CA -0.738 55.188 55.803 0.204 0.000 0.818 96 Q CB 2.353 31.158 28.738 0.111 0.000 1.276 96 Q HN 0.686 nan 8.270 nan 0.000 0.450 97 L N 3.737 124.719 121.223 -0.402 0.000 2.281 97 L HA 0.331 4.674 4.340 0.006 0.000 0.285 97 L C -1.138 175.546 176.870 -0.310 0.000 1.074 97 L CA -0.456 53.971 54.840 -0.689 0.000 0.817 97 L CB 0.567 41.839 42.059 -1.312 0.000 1.168 97 L HN 0.489 nan 8.230 nan 0.000 0.434 98 L N 5.430 126.505 121.223 -0.245 0.000 2.257 98 L HA 0.611 4.955 4.340 0.006 0.000 0.290 98 L C -0.149 176.643 176.870 -0.131 0.000 1.044 98 L CA 0.494 55.256 54.840 -0.131 0.000 0.810 98 L CB 1.237 43.237 42.059 -0.098 0.000 1.193 98 L HN 0.799 nan 8.230 nan 0.000 0.425 99 T N 3.011 117.517 114.554 -0.080 0.000 2.906 99 T HA 0.708 5.061 4.350 0.006 0.000 0.295 99 T C 0.292 174.935 174.700 -0.095 0.000 1.061 99 T CA 0.022 62.066 62.100 -0.093 0.000 1.000 99 T CB 1.668 70.465 68.868 -0.118 0.000 1.103 99 T HN 0.676 nan 8.240 nan 0.000 0.486 100 A N 4.036 126.803 122.820 -0.089 0.000 2.423 100 A HA 0.429 4.752 4.320 0.006 0.000 0.246 100 A C 0.741 178.226 177.584 -0.166 0.000 1.278 100 A CA -0.389 51.593 52.037 -0.091 0.000 0.903 100 A CB -0.534 18.444 19.000 -0.037 0.000 0.997 100 A HN 0.814 nan 8.150 nan 0.000 0.510 101 I N 0.663 121.071 120.570 -0.270 0.000 2.754 101 I HA -0.012 4.162 4.170 0.006 0.000 0.285 101 I C 0.385 176.229 176.117 -0.455 0.000 1.166 101 I CA -0.190 60.907 61.300 -0.337 0.000 1.417 101 I CB 0.561 38.334 38.000 -0.378 0.000 1.382 101 I HN 0.355 nan 8.210 nan 0.000 0.588 102 N N 6.571 125.103 118.700 -0.281 0.000 2.469 102 N HA 0.147 4.891 4.740 0.006 0.000 0.239 102 N C -1.038 174.385 175.510 -0.143 0.000 1.053 102 N CA -0.571 52.363 53.050 -0.194 0.000 0.937 102 N CB 0.402 38.840 38.487 -0.082 0.000 1.163 102 N HN 0.267 nan 8.380 nan 0.000 0.509 103 F N 2.159 122.106 119.950 -0.004 0.000 2.506 103 F HA 0.050 4.581 4.527 0.006 0.000 0.351 103 F C 1.340 177.134 175.800 -0.010 0.000 1.136 103 F CA -0.528 57.467 58.000 -0.008 0.000 1.298 103 F CB 0.424 39.415 39.000 -0.015 0.000 1.145 103 F HN 0.438 nan 8.300 nan 0.000 0.593 104 E N 0.338 120.663 120.200 0.208 0.000 2.349 104 E HA 0.463 4.817 4.350 0.006 0.000 0.265 104 E C 0.728 177.372 176.600 0.073 0.000 1.064 104 E CA -0.138 56.324 56.400 0.102 0.000 0.886 104 E CB 0.860 30.603 29.700 0.071 0.000 1.036 104 E HN 0.853 nan 8.360 nan 0.000 0.413 105 G N 1.908 110.733 108.800 0.042 0.000 2.147 105 G HA2 -0.382 3.581 3.960 0.006 0.000 0.244 105 G HA3 -0.382 3.581 3.960 0.006 0.000 0.244 105 G C 0.323 175.233 174.900 0.016 0.000 1.005 105 G CA 0.223 45.334 45.100 0.020 0.000 0.713 105 G HN 0.641 nan 8.290 nan 0.000 0.515 106 K N -1.652 118.767 120.400 0.031 0.000 3.088 106 K HA -0.196 4.128 4.320 0.006 0.000 0.273 106 K C 0.711 177.319 176.600 0.014 0.000 1.111 106 K CA 1.164 57.463 56.287 0.020 0.000 0.803 106 K CB -0.942 31.556 32.500 -0.004 0.000 1.226 106 K HN 0.504 nan 8.250 nan 0.000 0.485 107 I N 1.600 122.198 120.570 0.047 0.000 2.471 107 I HA 0.008 4.182 4.170 0.006 0.000 0.286 107 I C 1.724 177.909 176.117 0.113 0.000 1.079 107 I CA 0.145 61.454 61.300 0.015 0.000 1.398 107 I CB 0.367 38.312 38.000 -0.090 0.000 1.403 107 I HN 0.185 nan 8.210 nan 0.000 0.530 108 I N 2.207 122.784 120.570 0.011 0.000 4.154 108 I HA 0.589 4.762 4.170 0.006 0.000 0.334 108 I C 0.554 176.706 176.117 0.060 0.000 1.371 108 I CA -0.083 61.237 61.300 0.033 0.000 1.110 108 I CB 0.808 38.642 38.000 -0.277 0.000 1.085 108 I HN 0.521 nan 8.210 nan 0.000 0.398 109 G N 1.194 109.989 108.800 -0.009 0.000 2.579 109 G HA2 0.528 4.491 3.960 0.006 0.000 0.292 109 G HA3 0.528 4.491 3.960 0.006 0.000 0.292 109 G C -2.049 172.809 174.900 -0.069 0.000 1.484 109 G CA -0.696 44.403 45.100 -0.002 0.000 0.813 109 G HN 0.117 nan 8.290 nan 0.000 0.515 110 K N -0.508 119.848 120.400 -0.074 0.000 2.557 110 K HA 0.748 5.071 4.320 0.006 0.000 0.261 110 K C -1.161 175.383 176.600 -0.094 0.000 0.932 110 K CA -0.462 55.751 56.287 -0.123 0.000 0.829 110 K CB 2.304 34.648 32.500 -0.260 0.000 1.358 110 K HN 1.413 nan 8.250 nan 0.000 0.430 111 A N 2.050 124.790 122.820 -0.133 0.000 2.606 111 A HA 0.566 4.889 4.320 0.006 0.000 0.293 111 A C -1.985 175.466 177.584 -0.222 0.000 1.082 111 A CA -0.713 51.260 52.037 -0.105 0.000 0.685 111 A CB 0.542 19.588 19.000 0.077 0.000 1.284 111 A HN 0.537 nan 8.150 nan 0.000 0.408 112 Y N 0.746 121.033 120.300 -0.021 0.000 2.336 112 Y HA 0.422 4.975 4.550 0.005 0.000 0.331 112 Y C 1.270 177.116 175.900 -0.089 0.000 1.211 112 Y CA 0.635 58.700 58.100 -0.057 0.000 1.346 112 Y CB 0.985 39.427 38.460 -0.028 0.000 1.271 112 Y HN 0.572 nan 8.280 nan 0.000 0.538 113 T N 1.631 116.207 114.554 0.036 0.000 2.882 113 T HA 0.216 4.570 4.350 0.006 0.000 0.287 113 T C 0.070 174.716 174.700 -0.091 0.000 0.992 113 T CA -0.695 61.368 62.100 -0.061 0.000 1.076 113 T CB 0.720 69.522 68.868 -0.110 0.000 0.961 113 T HN 0.706 nan 8.240 nan 0.000 0.490 114 S N 1.416 116.977 115.700 -0.232 0.000 3.628 114 S HA -0.156 4.317 4.470 0.006 0.000 0.373 114 S C 1.052 175.532 174.600 -0.200 0.000 0.968 114 S CA 0.719 58.697 58.200 -0.370 0.000 1.215 114 S CB -1.574 61.554 63.200 -0.119 0.000 0.912 114 S HN 1.024 nan 8.310 nan 0.000 0.495 115 S N -1.638 113.966 115.700 -0.161 0.000 2.780 115 S HA 0.419 4.892 4.470 0.006 0.000 0.248 115 S C 0.223 174.830 174.600 0.013 0.000 1.036 115 S CA -0.355 57.812 58.200 -0.055 0.000 1.061 115 S CB 0.170 63.356 63.200 -0.024 0.000 1.037 115 S HN 0.439 nan 8.310 nan 0.000 0.584 116 M N 2.442 122.082 119.600 0.068 0.000 2.284 116 M HA 0.272 4.756 4.480 0.006 0.000 0.351 116 M C 0.582 176.965 176.300 0.138 0.000 1.443 116 M CA 0.380 55.760 55.300 0.134 0.000 1.031 116 M CB -1.130 31.609 32.600 0.231 0.000 1.893 116 M HN 0.598 nan 8.290 nan 0.000 0.456 117 c N 1.300 119.932 118.600 0.055 0.000 5.630 117 c HA -0.183 4.390 4.570 0.006 0.000 0.238 117 c C 0.786 174.858 174.090 -0.029 0.000 1.548 117 c CA 0.246 56.579 56.329 0.007 0.000 1.383 117 c CB -2.894 39.632 42.510 0.025 0.000 2.325 117 c HN 0.986 nan 8.230 nan 0.000 0.594 118 N N 2.139 120.821 118.700 -0.030 0.000 2.483 118 N HA 0.112 4.856 4.740 0.006 0.000 0.264 118 N C -1.165 174.296 175.510 -0.081 0.000 1.197 118 N CA -0.541 52.472 53.050 -0.062 0.000 0.927 118 N CB 1.439 39.874 38.487 -0.087 0.000 1.065 118 N HN 0.206 nan 8.380 nan 0.000 0.461 119 P HA -0.120 nan 4.420 nan 0.000 0.215 119 P C 1.064 178.307 177.300 -0.095 0.000 1.153 119 P CA 1.441 64.484 63.100 -0.095 0.000 0.853 119 P CB 0.226 31.876 31.700 -0.083 0.000 0.788 120 R N -1.593 118.844 120.500 -0.104 0.000 2.206 120 R HA 0.200 4.544 4.340 0.006 0.000 0.198 120 R C 1.435 177.654 176.300 -0.136 0.000 0.986 120 R CA 0.796 56.833 56.100 -0.106 0.000 1.029 120 R CB 0.139 30.372 30.300 -0.112 0.000 0.966 120 R HN -0.034 nan 8.270 nan 0.000 0.487 121 S N -0.547 115.030 115.700 -0.205 0.000 2.539 121 S HA 0.099 4.572 4.470 0.006 0.000 0.221 121 S C 0.298 174.892 174.600 -0.011 0.000 0.987 121 S CA -0.187 57.814 58.200 -0.332 0.000 0.929 121 S CB 0.972 63.785 63.200 -0.644 0.000 0.832 121 S HN 0.099 nan 8.310 nan 0.000 0.492 122 S N 2.826 118.531 115.700 0.009 0.000 4.069 122 S HA 0.370 4.843 4.470 0.006 0.000 0.192 122 S C -0.064 174.619 174.600 0.139 0.000 1.441 122 S CA -0.390 57.847 58.200 0.063 0.000 0.994 122 S CB -1.053 62.156 63.200 0.016 0.000 1.456 122 S HN 0.350 nan 8.310 nan 0.000 0.458 123 V N -0.765 119.291 119.914 0.237 0.000 3.159 123 V HA 1.061 5.185 4.120 0.006 0.000 0.308 123 V C -0.012 176.277 176.094 0.325 0.000 1.190 123 V CA -0.545 61.952 62.300 0.328 0.000 1.037 123 V CB 1.509 33.566 31.823 0.391 0.000 1.060 123 V HN 0.381 nan 8.190 nan 0.000 0.437 124 G N 1.057 110.048 108.800 0.320 0.000 2.690 124 G HA2 0.794 4.757 3.960 0.006 0.000 0.291 124 G HA3 0.794 4.757 3.960 0.006 0.000 0.291 124 G C -1.342 173.632 174.900 0.123 0.000 1.403 124 G CA -0.392 44.819 45.100 0.187 0.000 0.864 124 G HN 1.774 nan 8.290 nan 0.000 0.480 125 I N -1.605 118.985 120.570 0.033 0.000 2.608 125 I HA 0.860 5.033 4.170 0.006 0.000 0.295 125 I C -1.386 174.759 176.117 0.046 0.000 1.049 125 I CA -1.267 60.017 61.300 -0.026 0.000 1.063 125 I CB 2.366 40.343 38.000 -0.039 0.000 1.248 125 I HN 0.259 nan 8.210 nan 0.000 0.424 126 V N 5.033 124.990 119.914 0.072 0.000 2.569 126 V HA 0.359 4.482 4.120 0.006 0.000 0.301 126 V C -0.109 176.082 176.094 0.161 0.000 1.044 126 V CA -0.704 61.670 62.300 0.123 0.000 0.874 126 V CB 1.726 33.600 31.823 0.086 0.000 1.002 126 V HN 0.792 nan 8.190 nan 0.000 0.424 127 K N 2.459 123.010 120.400 0.250 0.000 2.322 127 K HA 0.167 4.491 4.320 0.006 0.000 0.283 127 K C -0.028 176.675 176.600 0.172 0.000 1.042 127 K CA -0.332 56.064 56.287 0.182 0.000 0.958 127 K CB 0.576 33.201 32.500 0.209 0.000 0.984 127 K HN 0.765 nan 8.250 nan 0.000 0.473 128 D N 3.618 124.052 120.400 0.057 0.000 2.600 128 D HA -0.053 4.590 4.640 0.006 0.000 0.226 128 D C 0.951 177.230 176.300 -0.034 0.000 1.119 128 D CA 0.081 54.084 54.000 0.005 0.000 1.051 128 D CB 0.078 40.908 40.800 0.049 0.000 1.106 128 D HN 0.575 nan 8.370 nan 0.000 0.491 129 H N 0.170 119.245 119.070 0.009 0.000 2.539 129 H HA 0.183 4.742 4.556 0.006 0.000 0.269 129 H C -0.155 175.173 175.328 -0.001 0.000 0.980 129 H CA -0.362 55.685 56.048 -0.002 0.000 1.152 129 H CB 0.377 30.141 29.762 0.003 0.000 1.407 129 H HN 0.168 nan 8.280 nan 0.000 0.564 130 S N 1.184 116.645 115.700 -0.398 0.000 2.536 130 S HA 0.287 4.760 4.470 0.006 0.000 0.271 130 S C -2.117 172.401 174.600 -0.137 0.000 1.134 130 S CA -1.177 56.891 58.200 -0.220 0.000 0.897 130 S CB 2.290 65.341 63.200 -0.249 0.000 1.094 130 S HN -0.003 nan 8.310 nan 0.000 0.473 131 P HA 0.098 nan 4.420 nan 0.000 0.226 131 P C 0.155 177.447 177.300 -0.014 0.000 1.153 131 P CA 0.415 63.504 63.100 -0.019 0.000 0.777 131 P CB -0.141 31.549 31.700 -0.016 0.000 0.794 132 I N 1.582 122.133 120.570 -0.032 0.000 2.396 132 I HA 0.069 4.242 4.170 0.006 0.000 0.289 132 I C 1.608 177.707 176.117 -0.029 0.000 1.056 132 I CA -0.389 60.902 61.300 -0.015 0.000 1.365 132 I CB 0.034 38.037 38.000 0.006 0.000 1.407 132 I HN -0.163 nan 8.210 nan 0.000 0.509 133 N N 3.995 122.687 118.700 -0.014 0.000 2.094 133 N HA -0.210 4.533 4.740 0.006 0.000 0.191 133 N C 1.728 177.233 175.510 -0.009 0.000 1.023 133 N CA 1.148 54.187 53.050 -0.019 0.000 0.857 133 N CB -0.200 38.278 38.487 -0.015 0.000 1.013 133 N HN 0.602 nan 8.380 nan 0.000 0.426 134 L N 1.001 122.232 121.223 0.015 0.000 2.043 134 L HA -0.096 4.248 4.340 0.006 0.000 0.212 134 L C 1.965 178.849 176.870 0.023 0.000 1.075 134 L CA 1.468 56.341 54.840 0.054 0.000 0.752 134 L CB -0.487 41.639 42.059 0.112 0.000 0.891 134 L HN 0.168 nan 8.230 nan 0.000 0.432 135 L N -1.874 119.343 121.223 -0.011 0.000 2.109 135 L HA -0.130 4.213 4.340 0.006 0.000 0.207 135 L C 2.365 179.224 176.870 -0.018 0.000 1.086 135 L CA 0.770 55.587 54.840 -0.039 0.000 0.760 135 L CB -0.463 41.610 42.059 0.023 0.000 0.910 135 L HN 0.135 nan 8.230 nan 0.000 0.437 136 V N 0.043 119.903 119.914 -0.091 0.000 2.548 136 V HA -0.194 3.930 4.120 0.006 0.000 0.249 136 V C 2.722 178.843 176.094 0.045 0.000 1.055 136 V CA 1.525 63.795 62.300 -0.050 0.000 1.065 136 V CB -0.677 31.077 31.823 -0.116 0.000 0.681 136 V HN 0.434 nan 8.190 nan 0.000 0.462 137 A N 0.046 122.897 122.820 0.051 0.000 1.902 137 A HA -0.146 4.178 4.320 0.006 0.000 0.217 137 A C 2.379 180.091 177.584 0.214 0.000 1.181 137 A CA 1.975 54.089 52.037 0.129 0.000 0.623 137 A CB -0.640 18.426 19.000 0.110 0.000 0.818 137 A HN 0.336 nan 8.150 nan 0.000 0.443 138 V N -0.088 119.890 119.914 0.106 0.000 2.407 138 V HA -0.226 3.897 4.120 0.006 0.000 0.248 138 V C 2.703 178.742 176.094 -0.091 0.000 1.055 138 V CA 2.431 64.640 62.300 -0.151 0.000 1.049 138 V CB -1.281 30.169 31.823 -0.622 0.000 0.662 138 V HN 0.615 nan 8.190 nan 0.000 0.455 139 T N -0.492 114.057 114.554 -0.008 0.000 2.821 139 T HA -0.202 4.152 4.350 0.006 0.000 0.267 139 T C 1.813 176.583 174.700 0.115 0.000 1.046 139 T CA 1.931 64.049 62.100 0.030 0.000 1.139 139 T CB -0.232 68.711 68.868 0.124 0.000 0.871 139 T HN 0.389 nan 8.240 nan 0.000 0.454 140 M N 0.799 120.479 119.600 0.134 0.000 2.200 140 M HA 0.080 4.563 4.480 0.006 0.000 0.265 140 M C 2.427 178.854 176.300 0.213 0.000 1.066 140 M CA 1.188 56.580 55.300 0.154 0.000 1.127 140 M CB -0.200 32.476 32.600 0.126 0.000 1.379 140 M HN 0.286 nan 8.290 nan 0.000 0.420 141 A N -0.992 121.988 122.820 0.267 0.000 1.972 141 A HA -0.244 4.080 4.320 0.006 0.000 0.219 141 A C 1.758 179.550 177.584 0.346 0.000 1.169 141 A CA 2.049 54.339 52.037 0.422 0.000 0.635 141 A CB -1.099 18.153 19.000 0.421 0.000 0.810 141 A HN 0.751 nan 8.150 nan 0.000 0.446 142 H N -0.449 118.660 119.070 0.064 0.000 2.326 142 H HA -0.067 4.493 4.556 0.006 0.000 0.301 142 H C 1.968 177.299 175.328 0.005 0.000 1.081 142 H CA 1.763 57.804 56.048 -0.011 0.000 1.334 142 H CB 0.150 29.870 29.762 -0.070 0.000 1.385 142 H HN 0.347 nan 8.280 nan 0.000 0.504 143 E N 0.283 120.634 120.200 0.252 0.000 2.106 143 E HA -0.118 4.235 4.350 0.006 0.000 0.192 143 E C 2.302 178.990 176.600 0.148 0.000 0.984 143 E CA 0.328 56.863 56.400 0.224 0.000 0.806 143 E CB -0.391 29.428 29.700 0.199 0.000 0.750 143 E HN 0.356 nan 8.360 nan 0.000 0.458 144 L N 0.877 122.188 121.223 0.147 0.000 2.079 144 L HA -0.084 4.260 4.340 0.006 0.000 0.210 144 L C 2.232 179.147 176.870 0.075 0.000 1.081 144 L CA 2.001 56.904 54.840 0.104 0.000 0.752 144 L CB -1.339 40.783 42.059 0.104 0.000 0.896 144 L HN 0.179 nan 8.230 nan 0.000 0.433 145 G N -1.814 107.049 108.800 0.104 0.000 2.446 145 G HA2 -0.304 3.659 3.960 0.006 0.000 0.217 145 G HA3 -0.304 3.659 3.960 0.006 0.000 0.217 145 G C 1.514 176.310 174.900 -0.174 0.000 1.168 145 G CA 0.817 45.893 45.100 -0.040 0.000 0.771 145 G HN 0.462 nan 8.290 nan 0.000 0.551 146 H N 0.737 119.716 119.070 -0.151 0.000 2.352 146 H HA -0.062 4.497 4.556 0.004 0.000 0.299 146 H C 2.595 177.808 175.328 -0.191 0.000 1.097 146 H CA 1.437 57.371 56.048 -0.191 0.000 1.311 146 H CB -0.530 29.143 29.762 -0.147 0.000 1.377 146 H HN 0.466 nan 8.280 nan 0.000 0.504 147 N N 0.342 119.037 118.700 -0.008 0.000 2.205 147 N HA -0.103 4.640 4.740 0.006 0.000 0.186 147 N C 1.215 176.519 175.510 -0.343 0.000 1.015 147 N CA 0.425 53.420 53.050 -0.091 0.000 0.862 147 N CB -0.015 38.466 38.487 -0.011 0.000 0.986 147 N HN 0.193 nan 8.380 nan 0.000 0.429 148 L N -0.339 120.677 121.223 -0.345 0.000 2.629 148 L HA 0.225 4.568 4.340 0.006 0.000 0.230 148 L C 1.143 177.611 176.870 -0.670 0.000 1.151 148 L CA -0.101 54.414 54.840 -0.542 0.000 0.924 148 L CB 0.114 42.100 42.059 -0.122 0.000 1.137 148 L HN 0.262 nan 8.230 nan 0.000 0.457 149 G N -0.394 108.073 108.800 -0.554 0.000 2.175 149 G HA2 -0.284 3.680 3.960 0.006 0.000 0.244 149 G HA3 -0.284 3.680 3.960 0.006 0.000 0.244 149 G C 0.327 175.116 174.900 -0.185 0.000 0.982 149 G CA -0.315 44.588 45.100 -0.329 0.000 0.641 149 G HN 0.238 nan 8.290 nan 0.000 0.527 150 M N 1.345 120.824 119.600 -0.202 0.000 2.228 150 M HA 0.347 4.831 4.480 0.006 0.000 0.351 150 M C 0.662 176.682 176.300 -0.467 0.000 1.233 150 M CA 0.485 55.603 55.300 -0.303 0.000 1.129 150 M CB 0.472 32.947 32.600 -0.210 0.000 1.604 150 M HN 0.187 nan 8.290 nan 0.000 0.457 151 E N 1.038 120.683 120.200 -0.924 0.000 2.284 151 E HA 0.341 4.694 4.350 0.006 0.000 0.255 151 E C -0.821 175.600 176.600 -0.299 0.000 1.052 151 E CA -0.682 55.327 56.400 -0.651 0.000 0.904 151 E CB 0.657 29.889 29.700 -0.780 0.000 1.217 151 E HN 0.609 nan 8.360 nan 0.000 0.438 152 H N 0.277 119.319 119.070 -0.046 0.000 2.690 152 H HA 0.066 4.625 4.556 0.005 0.000 0.365 152 H C -0.021 175.375 175.328 0.112 0.000 1.142 152 H CA -0.301 55.777 56.048 0.050 0.000 1.417 152 H CB 0.749 30.565 29.762 0.090 0.000 1.446 152 H HN 0.238 nan 8.280 nan 0.000 0.599 153 D N 0.766 121.318 120.400 0.253 0.000 2.447 153 D HA 0.108 4.751 4.640 0.006 0.000 0.265 153 D C 0.775 177.153 176.300 0.130 0.000 1.250 153 D CA -0.331 53.776 54.000 0.178 0.000 1.046 153 D CB 0.584 41.459 40.800 0.126 0.000 1.095 153 D HN 0.648 nan 8.370 nan 0.000 0.555 154 G N -0.322 108.532 108.800 0.090 0.000 2.544 154 G HA2 0.016 3.979 3.960 0.006 0.000 0.242 154 G HA3 0.016 3.979 3.960 0.006 0.000 0.242 154 G C 0.779 175.697 174.900 0.031 0.000 1.247 154 G CA -0.300 44.835 45.100 0.058 0.000 0.840 154 G HN 0.306 nan 8.290 nan 0.000 0.578 155 K N 0.097 120.507 120.400 0.016 0.000 2.281 155 K HA -0.074 4.249 4.320 0.006 0.000 0.203 155 K C 0.412 177.007 176.600 -0.009 0.000 1.046 155 K CA 1.312 57.595 56.287 -0.007 0.000 0.938 155 K CB 0.239 32.734 32.500 -0.008 0.000 0.737 155 K HN 0.408 nan 8.250 nan 0.000 0.458 156 D N 0.203 120.602 120.400 -0.002 0.000 2.670 156 D HA 0.037 4.681 4.640 0.006 0.000 0.255 156 D C -0.722 175.574 176.300 -0.006 0.000 1.286 156 D CA -0.164 53.831 54.000 -0.008 0.000 0.830 156 D CB 0.113 40.908 40.800 -0.007 0.000 1.065 156 D HN 0.097 nan 8.370 nan 0.000 0.486 157 c N 1.631 120.231 118.600 0.001 0.000 2.633 157 c HA 0.272 4.846 4.570 0.006 0.000 0.415 157 c C 0.177 174.259 174.090 -0.014 0.000 1.393 157 c CA 0.072 56.404 56.329 0.005 0.000 1.700 157 c CB -1.233 41.292 42.510 0.025 0.000 2.541 157 c HN 0.278 nan 8.230 nan 0.000 0.603 158 L N 6.133 127.346 121.223 -0.016 0.000 2.388 158 L HA 0.578 4.921 4.340 0.006 0.000 0.264 158 L C 0.123 176.981 176.870 -0.020 0.000 0.998 158 L CA -0.610 54.211 54.840 -0.032 0.000 0.817 158 L CB 1.698 43.735 42.059 -0.036 0.000 1.338 158 L HN 0.584 nan 8.230 nan 0.000 0.414 159 R N 1.337 121.820 120.500 -0.028 0.000 2.724 159 R HA 0.494 4.837 4.340 0.006 0.000 0.284 159 R C 0.330 176.620 176.300 -0.018 0.000 1.481 159 R CA 0.598 56.690 56.100 -0.013 0.000 1.652 159 R CB 0.472 30.770 30.300 -0.004 0.000 1.175 159 R HN 0.934 nan 8.270 nan 0.000 0.613 160 G N 1.169 109.958 108.800 -0.018 0.000 2.527 160 G HA2 -0.406 3.558 3.960 0.006 0.000 0.262 160 G HA3 -0.406 3.558 3.960 0.006 0.000 0.262 160 G C 0.592 175.472 174.900 -0.035 0.000 1.153 160 G CA 0.018 45.106 45.100 -0.020 0.000 0.954 160 G HN 0.536 nan 8.290 nan 0.000 0.552 161 A N -0.049 122.747 122.820 -0.038 0.000 2.206 161 A HA 0.588 4.912 4.320 0.006 0.000 0.211 161 A C 1.425 178.954 177.584 -0.092 0.000 1.158 161 A CA 1.954 53.958 52.037 -0.055 0.000 0.761 161 A CB -0.244 18.730 19.000 -0.044 0.000 0.801 161 A HN 1.399 nan 8.150 nan 0.000 0.473 162 S N -0.091 115.553 115.700 -0.093 0.000 2.525 162 S HA 0.545 5.019 4.470 0.006 0.000 0.278 162 S C -0.294 174.202 174.600 -0.173 0.000 1.234 162 S CA -0.505 57.607 58.200 -0.147 0.000 1.058 162 S CB 1.026 64.171 63.200 -0.091 0.000 0.983 162 S HN 0.303 nan 8.310 nan 0.000 0.495 163 L N 2.326 123.369 121.223 -0.301 0.000 2.416 163 L HA 0.189 4.532 4.340 0.006 0.000 0.272 163 L C 0.052 176.850 176.870 -0.120 0.000 1.161 163 L CA -0.144 54.560 54.840 -0.225 0.000 0.845 163 L CB 0.060 41.924 42.059 -0.325 0.000 1.119 163 L HN 0.671 nan 8.230 nan 0.000 0.464 164 c N 4.424 122.989 118.600 -0.059 0.000 2.632 164 c HA 0.109 4.682 4.570 0.006 0.000 0.415 164 c C 2.247 176.306 174.090 -0.052 0.000 1.332 164 c CA -0.551 55.749 56.329 -0.048 0.000 1.874 164 c CB -0.593 41.919 42.510 0.002 0.000 2.596 164 c HN 0.781 nan 8.230 nan 0.000 0.590 165 I N 2.517 122.961 120.570 -0.211 0.000 2.264 165 I HA -0.180 3.993 4.170 0.006 0.000 0.248 165 I C 1.872 177.983 176.117 -0.011 0.000 1.111 165 I CA 1.481 62.594 61.300 -0.312 0.000 1.382 165 I CB -0.100 37.316 38.000 -0.973 0.000 1.060 165 I HN 0.643 nan 8.210 nan 0.000 0.418 166 M N 0.583 120.210 119.600 0.045 0.000 2.571 166 M HA 0.145 4.629 4.480 0.006 0.000 0.235 166 M C 0.429 176.851 176.300 0.204 0.000 1.216 166 M CA 0.076 55.465 55.300 0.149 0.000 0.979 166 M CB -1.046 31.598 32.600 0.073 0.000 1.616 166 M HN 0.042 nan 8.290 nan 0.000 0.469 167 R N 1.075 121.639 120.500 0.106 0.000 2.698 167 R HA -0.023 4.320 4.340 0.006 0.000 0.266 167 R C -1.288 174.941 176.300 -0.117 0.000 1.026 167 R CA -0.813 55.295 56.100 0.013 0.000 1.102 167 R CB -0.091 30.203 30.300 -0.011 0.000 0.978 167 R HN -0.004 nan 8.270 nan 0.000 0.436 168 P HA -0.025 nan 4.420 nan 0.000 0.226 168 P C -0.042 177.037 177.300 -0.368 0.000 1.153 168 P CA 0.779 63.476 63.100 -0.672 0.000 0.777 168 P CB 0.460 31.933 31.700 -0.378 0.000 0.794 169 G N -1.080 107.589 108.800 -0.219 0.000 2.672 169 G HA2 0.520 4.483 3.960 0.006 0.000 0.292 169 G HA3 0.520 4.483 3.960 0.006 0.000 0.292 169 G C -2.018 172.790 174.900 -0.154 0.000 1.375 169 G CA -0.521 44.475 45.100 -0.173 0.000 0.890 169 G HN 0.068 nan 8.290 nan 0.000 0.476 170 L N 0.722 121.851 121.223 -0.157 0.000 2.265 170 L HA 0.698 5.042 4.340 0.006 0.000 0.288 170 L C -0.003 176.842 176.870 -0.041 0.000 1.058 170 L CA -0.030 54.739 54.840 -0.117 0.000 0.809 170 L CB 1.264 43.216 42.059 -0.178 0.000 1.179 170 L HN 0.373 nan 8.230 nan 0.000 0.429 171 T N 7.099 121.667 114.554 0.023 0.000 2.770 171 T HA 0.483 4.836 4.350 0.006 0.000 0.283 171 T C -2.537 172.228 174.700 0.110 0.000 0.988 171 T CA -1.010 61.113 62.100 0.039 0.000 0.957 171 T CB 1.215 70.091 68.868 0.012 0.000 0.930 171 T HN 0.503 nan 8.240 nan 0.000 0.443 172 P HA 0.411 nan 4.420 nan 0.000 0.266 172 P C 0.056 177.413 177.300 0.096 0.000 1.195 172 P CA 0.148 63.326 63.100 0.130 0.000 0.768 172 P CB 0.653 32.400 31.700 0.079 0.000 0.838 173 G N 1.445 110.323 108.800 0.130 0.000 2.430 173 G HA2 0.291 4.254 3.960 0.006 0.000 0.300 173 G HA3 0.291 4.254 3.960 0.006 0.000 0.300 173 G C -0.104 174.796 174.900 0.000 0.000 1.330 173 G CA -0.691 44.388 45.100 -0.034 0.000 0.813 173 G HN 0.328 nan 8.290 nan 0.000 0.487 174 R N -0.819 119.618 120.500 -0.105 0.000 2.335 174 R HA 0.343 4.686 4.340 0.006 0.000 0.210 174 R C 0.415 176.706 176.300 -0.016 0.000 0.892 174 R CA 0.785 56.877 56.100 -0.013 0.000 1.048 174 R CB 0.813 31.102 30.300 -0.018 0.000 1.067 174 R HN 0.641 nan 8.270 nan 0.000 0.524 175 S N -0.714 114.855 115.700 -0.217 0.000 2.535 175 S HA 0.547 5.021 4.470 0.006 0.000 0.272 175 S C -1.358 172.999 174.600 -0.405 0.000 1.149 175 S CA -0.860 57.268 58.200 -0.121 0.000 0.888 175 S CB 1.320 64.478 63.200 -0.070 0.000 1.110 175 S HN 0.093 nan 8.310 nan 0.000 0.463 176 Y N 0.728 121.044 120.300 0.025 0.000 2.534 176 Y HA 0.713 5.266 4.550 0.005 0.000 0.345 176 Y C -0.158 175.620 175.900 -0.202 0.000 1.031 176 Y CA -0.487 57.519 58.100 -0.157 0.000 1.022 176 Y CB 2.330 40.587 38.460 -0.338 0.000 1.292 176 Y HN 1.020 nan 8.280 nan 0.000 0.459 177 E N 0.695 120.791 120.200 -0.174 0.000 2.409 177 E HA 0.405 4.759 4.350 0.006 0.000 0.280 177 E C -1.985 174.447 176.600 -0.280 0.000 1.079 177 E CA -1.016 55.244 56.400 -0.234 0.000 0.840 177 E CB 1.313 31.007 29.700 -0.009 0.000 1.309 177 E HN 0.272 nan 8.360 nan 0.000 0.447 178 F N 2.210 122.087 119.950 -0.122 0.000 2.495 178 F HA 0.183 4.713 4.527 0.005 0.000 0.365 178 F C 1.378 177.150 175.800 -0.046 0.000 1.090 178 F CA 0.150 58.083 58.000 -0.113 0.000 1.235 178 F CB 1.113 40.016 39.000 -0.163 0.000 1.119 178 F HN 0.541 nan 8.300 nan 0.000 0.562 179 S N 1.701 117.504 115.700 0.171 0.000 2.598 179 S HA 0.008 4.481 4.470 0.006 0.000 0.256 179 S C 0.925 175.591 174.600 0.110 0.000 1.350 179 S CA -0.559 57.709 58.200 0.113 0.000 0.984 179 S CB 0.622 63.883 63.200 0.102 0.000 0.930 179 S HN 0.629 nan 8.310 nan 0.000 0.577 180 D N 0.492 120.932 120.400 0.067 0.000 2.183 180 D HA -0.064 4.579 4.640 0.006 0.000 0.203 180 D C 1.224 177.540 176.300 0.027 0.000 0.969 180 D CA 1.104 55.130 54.000 0.044 0.000 0.842 180 D CB -0.430 40.383 40.800 0.022 0.000 0.957 180 D HN 0.564 nan 8.370 nan 0.000 0.484 181 D N 0.259 120.674 120.400 0.026 0.000 2.117 181 D HA -0.075 4.568 4.640 0.006 0.000 0.197 181 D C 2.117 178.469 176.300 0.085 0.000 0.987 181 D CA 0.728 54.706 54.000 -0.036 0.000 0.829 181 D CB -0.198 40.608 40.800 0.010 0.000 0.961 181 D HN -0.041 nan 8.370 nan 0.000 0.460 182 S N -0.151 115.678 115.700 0.215 0.000 2.368 182 S HA -0.118 4.355 4.470 0.006 0.000 0.225 182 S C 2.013 176.699 174.600 0.144 0.000 1.030 182 S CA 0.824 59.176 58.200 0.253 0.000 0.999 182 S CB -0.142 63.193 63.200 0.224 0.000 0.844 182 S HN 0.275 nan 8.310 nan 0.000 0.459 183 M N 0.714 120.364 119.600 0.084 0.000 2.149 183 M HA -0.090 4.394 4.480 0.006 0.000 0.261 183 M C 2.369 178.746 176.300 0.128 0.000 1.064 183 M CA 1.518 56.876 55.300 0.096 0.000 1.102 183 M CB -0.699 31.944 32.600 0.071 0.000 1.369 183 M HN 0.466 nan 8.290 nan 0.000 0.408 184 G N -1.238 107.594 108.800 0.055 0.000 2.403 184 G HA2 -0.186 3.777 3.960 0.006 0.000 0.216 184 G HA3 -0.186 3.777 3.960 0.006 0.000 0.216 184 G C 1.067 175.998 174.900 0.051 0.000 1.154 184 G CA 0.419 45.514 45.100 -0.008 0.000 0.784 184 G HN 0.331 nan 8.290 nan 0.000 0.538 185 Y N -0.644 119.702 120.300 0.076 0.000 2.224 185 Y HA -0.078 4.475 4.550 0.005 0.000 0.289 185 Y C 2.439 178.430 175.900 0.150 0.000 1.146 185 Y CA 0.947 59.102 58.100 0.091 0.000 1.182 185 Y CB -0.608 37.891 38.460 0.064 0.000 0.983 185 Y HN 0.330 nan 8.280 nan 0.000 0.524 186 Y N 0.703 121.118 120.300 0.191 0.000 2.314 186 Y HA -0.199 4.355 4.550 0.005 0.000 0.293 186 Y C 2.422 178.437 175.900 0.191 0.000 1.129 186 Y CA 1.683 59.879 58.100 0.159 0.000 1.201 186 Y CB -0.568 37.916 38.460 0.041 0.000 0.999 186 Y HN 0.190 nan 8.280 nan 0.000 0.541 187 Q N 0.920 120.678 119.800 -0.070 0.000 2.119 187 Q HA -0.198 4.145 4.340 0.006 0.000 0.201 187 Q C 2.327 178.272 176.000 -0.093 0.000 0.972 187 Q CA 2.130 57.822 55.803 -0.185 0.000 0.847 187 Q CB -0.213 28.485 28.738 -0.066 0.000 0.903 187 Q HN 0.624 nan 8.270 nan 0.000 0.433 188 K N -0.627 119.792 120.400 0.030 0.000 2.148 188 K HA -0.176 4.147 4.320 0.006 0.000 0.204 188 K C 1.839 178.516 176.600 0.127 0.000 1.050 188 K CA 1.252 57.580 56.287 0.068 0.000 0.942 188 K CB -0.418 32.153 32.500 0.118 0.000 0.724 188 K HN 0.242 nan 8.250 nan 0.000 0.446 189 F N 1.776 121.757 119.950 0.050 0.000 2.113 189 F HA -0.109 4.420 4.527 0.003 0.000 0.297 189 F C 1.889 177.734 175.800 0.074 0.000 1.103 189 F CA 0.815 58.901 58.000 0.142 0.000 1.248 189 F CB -0.356 38.731 39.000 0.146 0.000 0.999 189 F HN -0.012 nan 8.300 nan 0.000 0.475 190 L N 1.084 122.206 121.223 -0.170 0.000 2.042 190 L HA -0.263 4.080 4.340 0.006 0.000 0.210 190 L C 2.109 178.838 176.870 -0.236 0.000 1.076 190 L CA 1.850 56.508 54.840 -0.303 0.000 0.749 190 L CB -1.138 40.680 42.059 -0.401 0.000 0.893 190 L HN 0.177 nan 8.230 nan 0.000 0.432 191 N N -1.395 117.201 118.700 -0.173 0.000 2.333 191 N HA -0.145 4.598 4.740 0.006 0.000 0.178 191 N C 1.747 177.157 175.510 -0.166 0.000 1.018 191 N CA 0.798 53.763 53.050 -0.141 0.000 0.882 191 N CB -0.006 38.419 38.487 -0.103 0.000 0.984 191 N HN 0.521 nan 8.380 nan 0.000 0.434 192 Q N -0.780 118.904 119.800 -0.192 0.000 2.187 192 Q HA -0.049 4.294 4.340 0.006 0.000 0.199 192 Q C 0.706 176.396 176.000 -0.518 0.000 0.957 192 Q CA 1.184 56.793 55.803 -0.323 0.000 0.857 192 Q CB 0.188 28.739 28.738 -0.313 0.000 0.929 192 Q HN 0.363 nan 8.270 nan 0.000 0.453 193 Y N -0.086 120.035 120.300 -0.298 0.000 2.444 193 Y HA 0.256 4.809 4.550 0.005 0.000 0.252 193 Y C -0.147 175.578 175.900 -0.291 0.000 1.091 193 Y CA -0.268 57.641 58.100 -0.320 0.000 1.276 193 Y CB 0.922 39.073 38.460 -0.515 0.000 1.170 193 Y HN -0.144 nan 8.280 nan 0.000 0.517 194 K N 0.937 121.226 120.400 -0.185 0.000 3.730 194 K HA -0.168 4.156 4.320 0.006 0.000 0.276 194 K C -2.814 173.723 176.600 -0.106 0.000 0.904 194 K CA 0.325 56.527 56.287 -0.141 0.000 0.741 194 K CB -1.556 30.887 32.500 -0.096 0.000 1.542 194 K HN 0.284 nan 8.250 nan 0.000 0.446 195 P HA 0.008 nan 4.420 nan 0.000 0.269 195 P C 0.211 177.509 177.300 -0.003 0.000 1.252 195 P CA 0.227 63.292 63.100 -0.058 0.000 0.780 195 P CB 0.691 32.375 31.700 -0.027 0.000 0.829 196 Q N 1.575 121.374 119.800 -0.000 0.000 2.432 196 Q HA -0.043 4.300 4.340 0.006 0.000 0.205 196 Q C 1.865 177.880 176.000 0.026 0.000 0.945 196 Q CA 0.853 56.663 55.803 0.012 0.000 0.924 196 Q CB -0.210 28.529 28.738 0.001 0.000 1.016 196 Q HN 0.671 nan 8.270 nan 0.000 0.503 197 c N -0.853 117.762 118.600 0.025 0.000 2.437 197 c HA 0.053 4.626 4.570 0.006 0.000 0.283 197 c C 1.727 175.851 174.090 0.056 0.000 1.424 197 c CA -0.180 56.163 56.329 0.024 0.000 1.782 197 c CB -0.693 41.819 42.510 0.003 0.000 1.833 197 c HN 0.308 nan 8.230 nan 0.000 0.532 198 I N 0.294 120.914 120.570 0.083 0.000 3.861 198 I HA 0.265 4.439 4.170 0.006 0.000 0.329 198 I C 1.812 178.027 176.117 0.164 0.000 1.321 198 I CA 0.506 61.880 61.300 0.123 0.000 1.126 198 I CB -0.256 37.828 38.000 0.140 0.000 1.018 198 I HN 0.351 nan 8.210 nan 0.000 0.407 199 L N 0.244 121.549 121.223 0.137 0.000 2.221 199 L HA 0.080 4.423 4.340 0.006 0.000 0.202 199 L C 0.984 177.966 176.870 0.186 0.000 1.074 199 L CA 0.102 55.038 54.840 0.159 0.000 0.795 199 L CB -0.329 41.781 42.059 0.085 0.000 0.960 199 L HN 0.371 nan 8.230 nan 0.000 0.458 200 N N 1.653 120.406 118.700 0.088 0.000 2.513 200 N HA -0.040 4.703 4.740 0.006 0.000 0.268 200 N C -0.480 174.923 175.510 -0.178 0.000 1.180 200 N CA -0.084 52.954 53.050 -0.020 0.000 0.948 200 N CB 1.211 39.681 38.487 -0.029 0.000 1.083 200 N HN 0.028 nan 8.380 nan 0.000 0.455 201 K N 2.813 122.969 120.400 -0.408 0.000 2.312 201 K HA 0.245 4.569 4.320 0.006 0.000 0.287 201 K C -1.826 174.544 176.600 -0.383 0.000 1.062 201 K CA -1.271 54.525 56.287 -0.818 0.000 0.934 201 K CB 0.480 32.525 32.500 -0.759 0.000 1.027 201 K HN 0.514 nan 8.250 nan 0.000 0.478 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.020 63.100 -0.134 0.000 0.800 202 P CB 0.000 31.661 31.700 -0.065 0.000 0.726