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 3l0i_1_C DATA FIRST_RESID 209 DATA SEQUENCE PSFSNXVSAK KFYNKAIKDF TAPKEGAEVV SVKTHIXRPI DFXLXGLREE DATA SEQUENCE FNLYSEDXXH LSAPGTIRLL REKNLLPEEQ IARIESVYNQ AXSKRFELHA DATA SEQUENCE EHKKEHDEXP YSDAKAXLDE VAKIRELGVQ RVTRIENLEN AKKLWDNANS DATA SEQUENCE XLEKGNISGY LKAANELHKF XKEKNLKEDD LRPELSDKTI SPKGYAILQS DATA SEQUENCE LWGAASDYSR AAATLTESTV EPGLVSAVNK XSAFFXDCKL SPNERATPDP DATA SEQUENCE DFKVGKSKIL VGIXQFIKDV ADPTSKIWXH NTKALXNHKI AAIQKLERSN DATA SEQUENCE NVNDETLESV LSSKGENLSE YLSY 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 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P C 0.000 177.315 177.300 0.025 0.000 1.155 209 P CA 0.000 63.125 63.100 0.042 0.000 0.800 209 P CB 0.000 31.734 31.700 0.057 0.000 0.726 210 S N -0.103 115.609 115.700 0.021 0.000 2.841 210 S HA 0.631 5.101 4.470 -0.000 0.000 0.318 210 S C 0.712 175.355 174.600 0.071 0.000 1.127 210 S CA -0.748 57.477 58.200 0.042 0.000 0.883 210 S CB 1.079 64.303 63.200 0.040 0.000 1.271 210 S HN 0.093 nan 8.310 nan 0.000 0.567 211 F N 1.957 121.877 119.950 -0.050 0.000 2.126 211 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 211 F C 2.464 178.243 175.800 -0.036 0.000 1.096 211 F CA 2.078 60.049 58.000 -0.048 0.000 1.255 211 F CB -0.977 37.991 39.000 -0.053 0.000 0.997 211 F HN 0.550 nan 8.300 nan 0.000 0.479 212 S N 0.240 115.870 115.700 -0.117 0.000 2.370 212 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 212 S C 0.873 175.355 174.600 -0.197 0.000 1.033 212 S CA 0.973 59.057 58.200 -0.194 0.000 1.011 212 S CB -0.842 62.319 63.200 -0.065 0.000 0.852 212 S HN 0.408 nan 8.310 nan 0.000 0.457 216 S N 1.180 116.759 115.700 -0.202 0.000 2.368 216 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 216 S C 2.163 176.680 174.600 -0.139 0.000 1.029 216 S CA 1.806 59.892 58.200 -0.191 0.000 0.988 216 S CB -0.323 62.831 63.200 -0.078 0.000 0.838 216 S HN 0.798 nan 8.310 nan 0.000 0.462 217 A N 1.850 124.629 122.820 -0.067 0.000 1.903 217 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 217 A C 2.040 179.532 177.584 -0.152 0.000 1.191 217 A CA 2.202 54.160 52.037 -0.132 0.000 0.638 217 A CB -0.672 18.263 19.000 -0.108 0.000 0.823 217 A HN 0.470 nan 8.150 nan 0.000 0.451 218 K N -0.299 120.094 120.400 -0.012 0.000 2.063 218 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 218 K C 2.241 178.840 176.600 -0.002 0.000 1.048 218 K CA 1.862 58.202 56.287 0.087 0.000 0.928 218 K CB -0.173 32.337 32.500 0.017 0.000 0.713 218 K HN 0.576 nan 8.250 nan 0.000 0.442 219 K N -0.193 120.112 120.400 -0.160 0.000 2.057 219 K HA -0.169 4.150 4.320 -0.000 0.000 0.207 219 K C 1.786 178.217 176.600 -0.282 0.000 1.049 219 K CA 1.587 57.710 56.287 -0.273 0.000 0.931 219 K CB -0.173 32.071 32.500 -0.427 0.000 0.714 219 K HN 0.021 nan 8.250 nan 0.000 0.440 220 F N 0.284 120.162 119.950 -0.120 0.000 2.163 220 F HA -0.074 4.453 4.527 -0.000 0.000 0.297 220 F C 2.079 177.858 175.800 -0.036 0.000 1.094 220 F CA 0.880 58.819 58.000 -0.102 0.000 1.290 220 F CB -0.831 38.106 39.000 -0.105 0.000 1.017 220 F HN -0.015 nan 8.300 nan 0.000 0.483 221 Y N 0.521 120.942 120.300 0.202 0.000 2.128 221 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 221 Y C 2.319 178.261 175.900 0.070 0.000 1.154 221 Y CA 1.176 59.354 58.100 0.130 0.000 1.149 221 Y CB -1.336 37.175 38.460 0.085 0.000 0.976 221 Y HN 0.051 nan 8.280 nan 0.000 0.505 222 N N 0.140 118.940 118.700 0.167 0.000 2.364 222 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 222 N C 1.594 177.106 175.510 0.004 0.000 1.022 222 N CA 0.905 53.992 53.050 0.062 0.000 0.883 222 N CB -0.170 38.321 38.487 0.006 0.000 0.965 222 N HN 0.430 nan 8.380 nan 0.000 0.438 223 K N 0.444 120.808 120.400 -0.060 0.000 2.155 223 K HA 0.065 4.384 4.320 -0.000 0.000 0.203 223 K C 1.832 178.483 176.600 0.085 0.000 1.052 223 K CA 0.907 57.094 56.287 -0.166 0.000 0.948 223 K CB 0.063 32.129 32.500 -0.725 0.000 0.728 223 K HN 0.104 nan 8.250 nan 0.000 0.448 224 A N 1.028 123.960 122.820 0.187 0.000 1.935 224 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 224 A C 2.023 179.732 177.584 0.208 0.000 1.178 224 A CA 0.814 53.026 52.037 0.292 0.000 0.640 224 A CB -0.249 18.948 19.000 0.328 0.000 0.825 224 A HN 0.114 nan 8.150 nan 0.000 0.447 225 I N -1.012 119.649 120.570 0.152 0.000 2.339 225 I HA -0.088 4.081 4.170 -0.000 0.000 0.245 225 I C 1.945 178.105 176.117 0.072 0.000 1.096 225 I CA 1.000 62.364 61.300 0.105 0.000 1.408 225 I CB 0.010 38.060 38.000 0.082 0.000 1.092 225 I HN 0.026 nan 8.210 nan 0.000 0.423 226 K N -0.217 120.209 120.400 0.043 0.000 2.370 226 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 226 K C 0.897 177.475 176.600 -0.038 0.000 1.070 226 K CA 0.577 56.867 56.287 0.004 0.000 0.998 226 K CB 0.117 32.611 32.500 -0.010 0.000 0.911 226 K HN 0.164 nan 8.250 nan 0.000 0.533 227 D N 0.122 120.483 120.400 -0.064 0.000 2.805 227 D HA 0.082 4.722 4.640 -0.000 0.000 0.271 227 D C 0.060 176.192 176.300 -0.280 0.000 1.166 227 D CA 0.449 54.316 54.000 -0.221 0.000 1.004 227 D CB -0.110 40.489 40.800 -0.334 0.000 1.136 227 D HN -0.016 nan 8.370 nan 0.000 0.444 228 F N 2.226 122.188 119.950 0.021 0.000 2.619 228 F HA 0.195 4.722 4.527 -0.000 0.000 0.350 228 F C 1.171 177.011 175.800 0.067 0.000 1.259 228 F CA -0.378 57.652 58.000 0.049 0.000 1.204 228 F CB -0.320 38.756 39.000 0.125 0.000 1.556 228 F HN -0.177 nan 8.300 nan 0.000 0.650 229 T N -0.881 113.762 114.554 0.148 0.000 2.852 229 T HA 0.771 5.121 4.350 -0.000 0.000 0.281 229 T C 0.476 175.309 174.700 0.223 0.000 0.993 229 T CA -0.961 61.230 62.100 0.152 0.000 0.933 229 T CB 1.240 70.164 68.868 0.092 0.000 1.187 229 T HN 0.414 nan 8.240 nan 0.000 0.559 230 A N 1.701 124.637 122.820 0.193 0.000 2.406 230 A HA 0.575 4.894 4.320 -0.000 0.000 0.243 230 A C -1.877 175.845 177.584 0.231 0.000 1.082 230 A CA -1.200 50.964 52.037 0.212 0.000 0.786 230 A CB -1.014 18.070 19.000 0.139 0.000 1.029 230 A HN 0.811 nan 8.150 nan 0.000 0.495 231 P HA 0.304 nan 4.420 nan 0.000 0.276 231 P C -0.701 176.659 177.300 0.100 0.000 1.261 231 P CA -0.618 62.516 63.100 0.056 0.000 0.800 231 P CB 0.347 31.907 31.700 -0.232 0.000 1.066 232 K N 0.738 121.179 120.400 0.068 0.000 2.518 232 K HA -0.068 4.252 4.320 -0.000 0.000 0.276 232 K C 1.455 178.063 176.600 0.015 0.000 0.974 232 K CA 0.633 56.941 56.287 0.036 0.000 0.986 232 K CB 0.004 32.507 32.500 0.005 0.000 0.901 232 K HN 0.377 nan 8.250 nan 0.000 0.497 233 E N 0.808 121.003 120.200 -0.009 0.000 2.058 233 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 233 E C 0.897 177.357 176.600 -0.234 0.000 0.997 233 E CA 1.560 57.919 56.400 -0.068 0.000 0.801 233 E CB -0.269 29.412 29.700 -0.033 0.000 0.746 233 E HN 0.604 nan 8.360 nan 0.000 0.450 234 G N 0.192 108.898 108.800 -0.157 0.000 2.977 234 G HA2 0.511 4.471 3.960 -0.000 0.000 0.306 234 G HA3 0.511 4.471 3.960 -0.000 0.000 0.306 234 G C -0.692 174.116 174.900 -0.152 0.000 0.885 234 G CA 0.045 45.039 45.100 -0.176 0.000 1.649 234 G HN 0.346 nan 8.290 nan 0.000 0.514 235 A N 2.283 124.967 122.820 -0.227 0.000 2.414 235 A HA 0.712 5.032 4.320 -0.000 0.000 0.306 235 A C 1.059 178.586 177.584 -0.095 0.000 1.054 235 A CA -0.567 51.404 52.037 -0.110 0.000 0.724 235 A CB 1.439 20.425 19.000 -0.022 0.000 1.267 235 A HN 0.444 nan 8.150 nan 0.000 0.418 236 E N 1.748 121.930 120.200 -0.030 0.000 2.006 236 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 236 E C 0.878 177.504 176.600 0.043 0.000 0.993 236 E CA 2.189 58.585 56.400 -0.007 0.000 0.808 236 E CB -1.268 28.429 29.700 -0.006 0.000 0.764 236 E HN 0.985 nan 8.360 nan 0.000 0.449 237 V N -2.182 117.759 119.914 0.045 0.000 3.182 237 V HA 0.783 4.903 4.120 -0.000 0.000 0.311 237 V C -0.020 176.091 176.094 0.029 0.000 1.221 237 V CA -1.146 61.183 62.300 0.049 0.000 1.060 237 V CB 1.894 33.728 31.823 0.018 0.000 1.164 237 V HN 0.043 nan 8.190 nan 0.000 0.466 238 V N 0.263 120.175 119.914 -0.004 0.000 2.888 238 V HA 0.602 4.722 4.120 -0.000 0.000 0.309 238 V C -0.377 175.754 176.094 0.061 0.000 1.114 238 V CA -0.113 62.142 62.300 -0.076 0.000 0.940 238 V CB 2.213 33.949 31.823 -0.146 0.000 1.021 238 V HN 1.172 nan 8.190 nan 0.000 0.426 239 S N 2.384 118.249 115.700 0.274 0.000 2.457 239 S HA 0.388 4.858 4.470 -0.000 0.000 0.289 239 S C 0.938 175.643 174.600 0.176 0.000 1.163 239 S CA -0.515 57.826 58.200 0.234 0.000 1.078 239 S CB 1.561 64.910 63.200 0.247 0.000 0.987 239 S HN 0.504 nan 8.310 nan 0.000 0.482 240 V N 6.549 126.516 119.914 0.089 0.000 2.407 240 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 240 V C 2.377 178.488 176.094 0.027 0.000 1.055 240 V CA 2.276 64.607 62.300 0.051 0.000 1.049 240 V CB -0.969 30.882 31.823 0.046 0.000 0.662 240 V HN 0.959 nan 8.190 nan 0.000 0.455 241 K N -0.167 120.249 120.400 0.026 0.000 2.099 241 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 241 K C 2.105 178.673 176.600 -0.053 0.000 1.047 241 K CA 1.524 57.795 56.287 -0.027 0.000 0.963 241 K CB -0.728 31.760 32.500 -0.020 0.000 0.759 241 K HN 0.275 nan 8.250 nan 0.000 0.451 242 T N 0.689 115.229 114.554 -0.024 0.000 2.708 242 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 242 T C 1.042 175.642 174.700 -0.166 0.000 1.037 242 T CA 1.745 63.788 62.100 -0.094 0.000 1.146 242 T CB -0.264 68.510 68.868 -0.156 0.000 0.865 242 T HN 0.461 nan 8.240 nan 0.000 0.435 243 H N -0.988 118.136 119.070 0.089 0.000 2.622 243 H HA 0.468 5.024 4.556 -0.000 0.000 0.269 243 H C 0.442 175.799 175.328 0.047 0.000 0.977 243 H CA -0.027 56.072 56.048 0.086 0.000 1.179 243 H CB 0.440 30.238 29.762 0.061 0.000 1.458 243 H HN 0.281 nan 8.280 nan 0.000 0.531 247 P HA -0.010 nan 4.420 nan 0.000 0.215 247 P C 1.538 178.936 177.300 0.164 0.000 1.153 247 P CA 1.300 64.514 63.100 0.191 0.000 0.853 247 P CB 0.026 31.835 31.700 0.182 0.000 0.788 248 I N -0.801 119.824 120.570 0.092 0.000 2.353 248 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 248 I C 1.806 177.968 176.117 0.075 0.000 1.119 248 I CA 1.307 62.677 61.300 0.117 0.000 1.417 248 I CB -0.654 37.441 38.000 0.158 0.000 1.078 248 I HN -0.113 nan 8.210 nan 0.000 0.421 249 D N 0.802 121.182 120.400 -0.033 0.000 2.104 249 D HA -0.126 4.513 4.640 -0.000 0.000 0.194 249 D C 0.955 177.125 176.300 -0.217 0.000 0.994 249 D CA 1.208 55.105 54.000 -0.173 0.000 0.830 249 D CB -0.223 40.344 40.800 -0.387 0.000 0.959 249 D HN 0.014 nan 8.370 nan 0.000 0.452 255 L N 0.667 121.873 121.223 -0.028 0.000 2.046 255 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 255 L C 2.997 179.997 176.870 0.216 0.000 1.077 255 L CA 1.409 56.400 54.840 0.251 0.000 0.747 255 L CB -0.307 41.922 42.059 0.283 0.000 0.896 255 L HN 0.127 nan 8.230 nan 0.000 0.432 256 R N -0.288 120.248 120.500 0.060 0.000 2.083 256 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 256 R C 2.295 178.627 176.300 0.053 0.000 1.137 256 R CA 1.750 57.881 56.100 0.051 0.000 0.951 256 R CB -0.175 30.105 30.300 -0.034 0.000 0.851 256 R HN 0.212 nan 8.270 nan 0.000 0.434 257 E N 0.566 120.756 120.200 -0.017 0.000 2.047 257 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 257 E C 1.742 178.323 176.600 -0.033 0.000 0.987 257 E CA 1.540 57.940 56.400 -0.001 0.000 0.799 257 E CB 0.001 29.732 29.700 0.051 0.000 0.752 257 E HN 0.280 nan 8.360 nan 0.000 0.449 258 E N -0.988 119.149 120.200 -0.105 0.000 2.023 258 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 258 E C 1.208 177.629 176.600 -0.299 0.000 1.003 258 E CA 1.412 57.654 56.400 -0.264 0.000 0.809 258 E CB -0.216 29.222 29.700 -0.436 0.000 0.755 258 E HN 0.328 nan 8.360 nan 0.000 0.449 259 F N 0.503 120.489 119.950 0.059 0.000 2.773 259 F HA 0.177 4.704 4.527 -0.000 0.000 0.304 259 F C 0.471 176.300 175.800 0.049 0.000 1.129 259 F CA 0.347 58.376 58.000 0.049 0.000 1.378 259 F CB -0.366 38.658 39.000 0.040 0.000 1.095 259 F HN 0.012 nan 8.300 nan 0.000 0.565 260 N N 1.601 120.404 118.700 0.172 0.000 2.621 260 N HA -0.206 4.534 4.740 -0.000 0.000 0.269 260 N C -1.441 174.203 175.510 0.222 0.000 1.154 260 N CA 0.229 53.381 53.050 0.169 0.000 0.696 260 N CB -1.162 37.415 38.487 0.150 0.000 0.878 260 N HN 0.324 nan 8.380 nan 0.000 0.550 261 L N 2.540 123.881 121.223 0.198 0.000 2.316 261 L HA 0.533 4.873 4.340 -0.000 0.000 0.280 261 L C -0.328 176.653 176.870 0.184 0.000 1.006 261 L CA -1.115 53.805 54.840 0.133 0.000 0.836 261 L CB 0.747 42.852 42.059 0.076 0.000 1.221 261 L HN 0.329 nan 8.230 nan 0.000 0.418 262 Y N 0.680 120.968 120.300 -0.021 0.000 2.524 262 Y HA 0.825 5.375 4.550 -0.000 0.000 0.347 262 Y C 0.177 176.034 175.900 -0.070 0.000 1.005 262 Y CA -1.349 56.728 58.100 -0.037 0.000 1.025 262 Y CB 0.840 39.281 38.460 -0.032 0.000 1.275 262 Y HN 0.582 nan 8.280 nan 0.000 0.460 263 S N 1.712 117.382 115.700 -0.050 0.000 2.584 263 S HA 0.412 4.881 4.470 -0.000 0.000 0.270 263 S C -0.053 174.354 174.600 -0.321 0.000 1.346 263 S CA -0.434 57.641 58.200 -0.209 0.000 1.018 263 S CB -0.058 63.029 63.200 -0.188 0.000 0.899 263 S HN 0.741 nan 8.310 nan 0.000 0.542 264 E N 1.295 121.297 120.200 -0.330 0.000 2.255 264 E HA 0.614 4.964 4.350 -0.000 0.000 0.245 264 E C -1.538 174.917 176.600 -0.242 0.000 0.909 264 E CA -0.789 55.454 56.400 -0.262 0.000 0.747 264 E CB 0.824 30.404 29.700 -0.201 0.000 1.215 264 E HN 0.481 nan 8.360 nan 0.000 0.424 269 L N 3.880 125.194 121.223 0.153 0.000 2.290 269 L HA 0.390 4.730 4.340 -0.000 0.000 0.284 269 L C 0.689 177.560 176.870 0.002 0.000 1.078 269 L CA 0.149 55.027 54.840 0.063 0.000 0.815 269 L CB 0.874 42.950 42.059 0.028 0.000 1.162 269 L HN 0.337 nan 8.230 nan 0.000 0.435 270 S N 3.727 119.416 115.700 -0.020 0.000 2.694 270 S HA 0.693 5.162 4.470 -0.000 0.000 0.278 270 S C 1.198 175.727 174.600 -0.119 0.000 1.152 270 S CA -0.184 57.981 58.200 -0.059 0.000 1.010 270 S CB 0.974 64.146 63.200 -0.047 0.000 1.104 270 S HN 0.805 nan 8.310 nan 0.000 0.547 271 A N 0.979 123.687 122.820 -0.185 0.000 1.858 271 A HA 0.124 4.443 4.320 -0.000 0.000 0.216 271 A C -0.404 177.002 177.584 -0.296 0.000 1.190 271 A CA 1.452 53.273 52.037 -0.361 0.000 0.617 271 A CB -2.202 16.346 19.000 -0.754 0.000 0.827 271 A HN 0.727 nan 8.150 nan 0.000 0.443 272 P HA -0.011 nan 4.420 nan 0.000 0.221 272 P C 1.642 178.876 177.300 -0.109 0.000 1.150 272 P CA 1.488 64.503 63.100 -0.143 0.000 0.800 272 P CB -0.384 31.262 31.700 -0.089 0.000 0.787 273 G N -0.390 108.352 108.800 -0.096 0.000 2.418 273 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 273 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 273 G C 1.431 176.281 174.900 -0.083 0.000 1.158 273 G CA 1.420 46.475 45.100 -0.075 0.000 0.771 273 G HN 0.173 nan 8.290 nan 0.000 0.545 274 T N 1.454 115.950 114.554 -0.097 0.000 2.674 274 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 274 T C 2.391 177.037 174.700 -0.090 0.000 1.039 274 T CA 1.154 63.202 62.100 -0.088 0.000 1.150 274 T CB -0.195 68.613 68.868 -0.101 0.000 0.864 274 T HN 0.236 nan 8.240 nan 0.000 0.427 275 I N 0.578 121.083 120.570 -0.109 0.000 2.163 275 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 275 I C 2.872 178.938 176.117 -0.086 0.000 1.085 275 I CA 1.315 62.557 61.300 -0.096 0.000 1.347 275 I CB -0.365 37.573 38.000 -0.103 0.000 1.044 275 I HN 0.127 nan 8.210 nan 0.000 0.408 276 R N 0.735 121.185 120.500 -0.082 0.000 2.112 276 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 276 R C 2.359 178.611 176.300 -0.080 0.000 1.137 276 R CA 1.726 57.781 56.100 -0.074 0.000 0.944 276 R CB -0.273 29.986 30.300 -0.068 0.000 0.857 276 R HN 0.255 nan 8.270 nan 0.000 0.435 277 L N 1.016 122.188 121.223 -0.086 0.000 2.012 277 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 277 L C 2.494 179.293 176.870 -0.118 0.000 1.073 277 L CA 1.622 56.406 54.840 -0.094 0.000 0.748 277 L CB -1.165 40.842 42.059 -0.086 0.000 0.891 277 L HN 0.350 nan 8.230 nan 0.000 0.431 278 L N -0.935 120.210 121.223 -0.130 0.000 2.043 278 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 278 L C 2.799 179.574 176.870 -0.159 0.000 1.075 278 L CA 1.416 56.146 54.840 -0.184 0.000 0.752 278 L CB -0.431 41.537 42.059 -0.152 0.000 0.891 278 L HN 0.247 nan 8.230 nan 0.000 0.432 279 R N -0.434 119.999 120.500 -0.111 0.000 2.062 279 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 279 R C 2.263 178.513 176.300 -0.083 0.000 1.128 279 R CA 1.139 57.186 56.100 -0.088 0.000 0.960 279 R CB -0.189 30.071 30.300 -0.068 0.000 0.855 279 R HN 0.384 nan 8.270 nan 0.000 0.432 280 E N 0.784 120.935 120.200 -0.080 0.000 2.038 280 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 280 E C 1.342 177.897 176.600 -0.075 0.000 1.000 280 E CA 1.293 57.650 56.400 -0.071 0.000 0.803 280 E CB 0.045 29.704 29.700 -0.069 0.000 0.750 280 E HN 0.212 nan 8.360 nan 0.000 0.448 281 K N 1.076 121.420 120.400 -0.094 0.000 2.522 281 K HA 0.026 4.345 4.320 -0.000 0.000 0.194 281 K C -0.075 176.458 176.600 -0.111 0.000 1.026 281 K CA -0.147 56.084 56.287 -0.094 0.000 1.119 281 K CB -0.358 32.081 32.500 -0.101 0.000 0.856 281 K HN 0.177 nan 8.250 nan 0.000 0.513 282 N N 1.682 120.316 118.700 -0.111 0.000 2.717 282 N HA -0.205 4.535 4.740 -0.000 0.000 0.298 282 N C -0.035 175.383 175.510 -0.154 0.000 1.128 282 N CA 0.016 52.999 53.050 -0.112 0.000 0.778 282 N CB -0.332 38.114 38.487 -0.068 0.000 0.972 282 N HN 0.287 nan 8.380 nan 0.000 0.573 283 L N 1.817 122.883 121.223 -0.262 0.000 2.672 283 L HA 0.352 4.692 4.340 -0.000 0.000 0.236 283 L C 0.305 176.987 176.870 -0.313 0.000 1.092 283 L CA 0.328 54.904 54.840 -0.440 0.000 0.887 283 L CB 0.331 41.764 42.059 -1.044 0.000 1.168 283 L HN 0.303 nan 8.230 nan 0.000 0.502 284 L N -1.065 120.043 121.223 -0.192 0.000 2.424 284 L HA 0.499 4.839 4.340 -0.000 0.000 0.258 284 L C -2.503 174.337 176.870 -0.049 0.000 0.995 284 L CA -1.947 52.847 54.840 -0.075 0.000 0.821 284 L CB 1.869 43.899 42.059 -0.049 0.000 1.383 284 L HN -0.310 nan 8.230 nan 0.000 0.410 285 P HA -0.023 nan 4.420 nan 0.000 0.264 285 P C 0.346 177.635 177.300 -0.018 0.000 1.183 285 P CA 0.060 63.151 63.100 -0.014 0.000 0.763 285 P CB 0.663 32.362 31.700 -0.002 0.000 0.807 286 E N 2.560 122.748 120.200 -0.020 0.000 2.097 286 E HA -0.264 4.085 4.350 -0.000 0.000 0.196 286 E C 1.594 178.188 176.600 -0.011 0.000 1.000 286 E CA 1.599 57.987 56.400 -0.020 0.000 0.804 286 E CB -0.064 29.625 29.700 -0.018 0.000 0.740 286 E HN 0.591 nan 8.360 nan 0.000 0.454 287 E N -0.099 120.097 120.200 -0.005 0.000 2.114 287 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 287 E C 2.106 178.709 176.600 0.006 0.000 1.008 287 E CA 1.529 57.930 56.400 0.001 0.000 0.810 287 E CB 0.130 29.832 29.700 0.004 0.000 0.739 287 E HN 0.196 nan 8.360 nan 0.000 0.456 288 Q N -0.036 119.768 119.800 0.006 0.000 2.049 288 Q HA -0.124 4.216 4.340 -0.000 0.000 0.198 288 Q C 2.492 178.500 176.000 0.012 0.000 0.971 288 Q CA 1.316 57.128 55.803 0.014 0.000 0.833 288 Q CB -0.189 28.560 28.738 0.018 0.000 0.896 288 Q HN 0.472 nan 8.270 nan 0.000 0.434 289 I N 0.948 121.517 120.570 -0.003 0.000 2.226 289 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 289 I C 2.505 178.618 176.117 -0.006 0.000 1.100 289 I CA 1.023 62.316 61.300 -0.012 0.000 1.374 289 I CB -0.592 37.386 38.000 -0.035 0.000 1.057 289 I HN 0.054 nan 8.210 nan 0.000 0.413 290 A N 1.037 123.855 122.820 -0.004 0.000 1.873 290 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 290 A C 2.473 180.065 177.584 0.013 0.000 1.193 290 A CA 2.157 54.194 52.037 0.001 0.000 0.629 290 A CB -0.787 18.213 19.000 0.001 0.000 0.826 290 A HN 0.358 nan 8.150 nan 0.000 0.447 291 R N -0.399 120.112 120.500 0.018 0.000 2.091 291 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 291 R C 1.999 178.324 176.300 0.042 0.000 1.136 291 R CA 1.946 58.063 56.100 0.029 0.000 0.959 291 R CB -0.458 29.860 30.300 0.030 0.000 0.856 291 R HN 0.602 nan 8.270 nan 0.000 0.437 292 I N 0.471 121.066 120.570 0.041 0.000 2.179 292 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 292 I C 2.618 178.775 176.117 0.066 0.000 1.088 292 I CA 1.676 63.009 61.300 0.056 0.000 1.357 292 I CB -0.496 37.527 38.000 0.038 0.000 1.051 292 I HN 0.391 nan 8.210 nan 0.000 0.409 293 E N 0.780 120.999 120.200 0.032 0.000 2.051 293 E HA -0.282 4.067 4.350 -0.000 0.000 0.192 293 E C 2.285 178.928 176.600 0.072 0.000 0.991 293 E CA 1.802 58.223 56.400 0.035 0.000 0.799 293 E CB -0.082 29.619 29.700 0.002 0.000 0.748 293 E HN 0.357 nan 8.360 nan 0.000 0.449 294 S N -0.278 115.452 115.700 0.051 0.000 2.359 294 S HA -0.150 4.319 4.470 -0.000 0.000 0.224 294 S C 2.055 176.689 174.600 0.056 0.000 1.035 294 S CA 1.793 60.019 58.200 0.044 0.000 1.018 294 S CB -0.345 62.873 63.200 0.030 0.000 0.876 294 S HN 0.281 nan 8.310 nan 0.000 0.448 295 V N 0.201 120.155 119.914 0.068 0.000 2.379 295 V HA -0.038 4.082 4.120 -0.000 0.000 0.245 295 V C 2.101 178.238 176.094 0.072 0.000 1.044 295 V CA 1.785 64.120 62.300 0.059 0.000 1.036 295 V CB -1.337 30.521 31.823 0.059 0.000 0.664 295 V HN 0.584 nan 8.190 nan 0.000 0.453 296 Y N 1.836 122.132 120.300 -0.007 0.000 2.114 296 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 296 Y C 2.601 178.491 175.900 -0.017 0.000 1.165 296 Y CA 2.344 60.434 58.100 -0.017 0.000 1.148 296 Y CB -0.438 38.008 38.460 -0.024 0.000 0.972 296 Y HN 0.340 nan 8.280 nan 0.000 0.504 297 N N -0.548 118.241 118.700 0.148 0.000 2.043 297 N HA -0.251 4.489 4.740 -0.000 0.000 0.193 297 N C 1.852 177.363 175.510 0.002 0.000 1.037 297 N CA 1.919 55.008 53.050 0.064 0.000 0.851 297 N CB -0.229 38.295 38.487 0.061 0.000 1.027 297 N HN 0.445 nan 8.380 nan 0.000 0.422 298 Q N -0.171 119.634 119.800 0.009 0.000 2.135 298 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 298 Q C 0.575 176.564 176.000 -0.019 0.000 0.981 298 Q CA 1.043 56.846 55.803 0.001 0.000 0.856 298 Q CB -0.146 28.596 28.738 0.007 0.000 0.902 298 Q HN 0.454 nan 8.270 nan 0.000 0.425 302 K N 2.408 122.856 120.400 0.081 0.000 2.147 302 K HA 0.141 4.461 4.320 -0.000 0.000 0.205 302 K C 2.022 178.689 176.600 0.111 0.000 1.049 302 K CA 1.283 57.622 56.287 0.087 0.000 0.936 302 K CB -0.105 32.425 32.500 0.049 0.000 0.722 302 K HN 0.231 nan 8.250 nan 0.000 0.446 303 R N -0.823 119.735 120.500 0.097 0.000 2.073 303 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 303 R C 2.181 178.585 176.300 0.173 0.000 1.134 303 R CA 1.751 57.931 56.100 0.135 0.000 0.952 303 R CB -0.437 29.877 30.300 0.022 0.000 0.850 303 R HN 0.312 nan 8.270 nan 0.000 0.433 304 F N 1.794 121.733 119.950 -0.019 0.000 2.095 304 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 304 F C 2.339 178.174 175.800 0.058 0.000 1.104 304 F CA 1.963 59.949 58.000 -0.023 0.000 1.232 304 F CB -0.244 38.729 39.000 -0.046 0.000 0.987 304 F HN 0.114 nan 8.300 nan 0.000 0.475 305 E N 0.622 120.841 120.200 0.032 0.000 2.038 305 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 305 E C 2.296 178.881 176.600 -0.024 0.000 1.000 305 E CA 1.906 58.279 56.400 -0.044 0.000 0.803 305 E CB -0.394 29.359 29.700 0.088 0.000 0.750 305 E HN 0.541 nan 8.360 nan 0.000 0.448 306 L N -0.194 121.095 121.223 0.110 0.000 2.141 306 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 306 L C 2.359 179.342 176.870 0.188 0.000 1.094 306 L CA 1.086 56.056 54.840 0.216 0.000 0.763 306 L CB -0.415 41.744 42.059 0.168 0.000 0.908 306 L HN 0.216 nan 8.230 nan 0.000 0.437 307 H N -0.770 118.286 119.070 -0.024 0.000 2.495 307 H HA 0.008 4.563 4.556 -0.000 0.000 0.287 307 H C 2.007 177.224 175.328 -0.186 0.000 1.033 307 H CA 1.088 57.051 56.048 -0.143 0.000 1.307 307 H CB 0.191 29.802 29.762 -0.252 0.000 1.401 307 H HN 0.316 nan 8.280 nan 0.000 0.555 308 A N -0.177 122.551 122.820 -0.154 0.000 2.085 308 A HA 0.083 4.403 4.320 -0.000 0.000 0.208 308 A C 1.614 179.107 177.584 -0.151 0.000 1.191 308 A CA 0.340 52.237 52.037 -0.234 0.000 0.799 308 A CB 0.426 19.125 19.000 -0.502 0.000 0.877 308 A HN 0.332 nan 8.150 nan 0.000 0.473 309 E N -1.038 119.076 120.200 -0.144 0.000 2.489 309 E HA 0.132 4.482 4.350 -0.000 0.000 0.204 309 E C -0.676 175.689 176.600 -0.392 0.000 1.006 309 E CA -0.028 56.218 56.400 -0.258 0.000 0.936 309 E CB 0.306 29.815 29.700 -0.319 0.000 1.002 309 E HN 0.728 nan 8.360 nan 0.000 0.488 310 H N 0.073 119.141 119.070 -0.003 0.000 2.622 310 H HA 0.093 4.649 4.556 -0.000 0.000 0.363 310 H C 1.036 176.364 175.328 -0.001 0.000 1.151 310 H CA -0.886 55.156 56.048 -0.010 0.000 1.184 310 H CB 1.388 31.132 29.762 -0.030 0.000 1.643 310 H HN -0.165 nan 8.280 nan 0.000 0.531 311 K N 1.677 122.134 120.400 0.095 0.000 1.991 311 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 311 K C 1.338 177.923 176.600 -0.025 0.000 1.049 311 K CA 2.077 58.382 56.287 0.030 0.000 0.932 311 K CB -0.471 32.035 32.500 0.009 0.000 0.717 311 K HN 0.552 nan 8.250 nan 0.000 0.441 312 K N 0.460 120.757 120.400 -0.173 0.000 2.631 312 K HA 0.136 4.455 4.320 -0.000 0.000 0.200 312 K C 0.505 176.647 176.600 -0.763 0.000 1.481 312 K CA 0.432 56.499 56.287 -0.366 0.000 1.087 312 K CB -0.126 32.264 32.500 -0.183 0.000 1.502 312 K HN 0.285 nan 8.250 nan 0.000 0.560 313 E N 1.057 120.969 120.200 -0.480 0.000 2.299 313 E HA 0.227 4.577 4.350 -0.000 0.000 0.272 313 E C -0.007 176.313 176.600 -0.468 0.000 1.043 313 E CA 0.439 56.582 56.400 -0.428 0.000 0.895 313 E CB 0.411 29.951 29.700 -0.267 0.000 1.011 313 E HN 0.611 nan 8.360 nan 0.000 0.432 314 H N 2.173 121.109 119.070 -0.223 0.000 3.017 314 H HA 0.265 4.821 4.556 -0.000 0.000 0.255 314 H C -0.135 175.057 175.328 -0.228 0.000 0.990 314 H CA -0.152 55.660 56.048 -0.394 0.000 1.205 314 H CB 1.048 30.297 29.762 -0.855 0.000 1.460 314 H HN 0.402 nan 8.280 nan 0.000 0.478 315 D N 0.345 120.736 120.400 -0.016 0.000 2.599 315 D HA 0.084 4.724 4.640 -0.000 0.000 0.249 315 D C -0.030 176.281 176.300 0.018 0.000 1.313 315 D CA 0.208 54.235 54.000 0.045 0.000 0.815 315 D CB 1.449 42.297 40.800 0.081 0.000 1.077 315 D HN 0.440 nan 8.370 nan 0.000 0.492 319 Y N 1.717 122.000 120.300 -0.028 0.000 2.139 319 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 319 Y C 2.386 178.276 175.900 -0.016 0.000 1.179 319 Y CA 2.675 60.756 58.100 -0.032 0.000 1.161 319 Y CB 0.104 38.540 38.460 -0.039 0.000 0.970 319 Y HN 0.447 nan 8.280 nan 0.000 0.511 320 S N -0.860 114.982 115.700 0.237 0.000 2.423 320 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 320 S C 1.524 176.153 174.600 0.049 0.000 1.014 320 S CA 1.448 59.742 58.200 0.156 0.000 0.965 320 S CB -0.403 62.870 63.200 0.120 0.000 0.785 320 S HN 0.494 nan 8.310 nan 0.000 0.495 321 D N 2.107 122.521 120.400 0.024 0.000 2.183 321 D HA 0.199 4.838 4.640 -0.000 0.000 0.203 321 D C 1.994 178.271 176.300 -0.040 0.000 0.969 321 D CA 1.269 55.270 54.000 0.002 0.000 0.842 321 D CB -0.398 40.410 40.800 0.013 0.000 0.957 321 D HN 0.600 nan 8.370 nan 0.000 0.484 322 A N 0.279 123.036 122.820 -0.105 0.000 2.195 322 A HA -0.012 4.307 4.320 -0.000 0.000 0.210 322 A C 1.882 179.330 177.584 -0.226 0.000 1.165 322 A CA 0.165 52.101 52.037 -0.168 0.000 0.806 322 A CB -0.058 18.806 19.000 -0.226 0.000 0.847 322 A HN -0.026 nan 8.150 nan 0.000 0.482 323 K N 0.466 120.726 120.400 -0.234 0.000 2.097 323 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 323 K C 1.338 177.885 176.600 -0.088 0.000 1.052 323 K CA 1.345 57.532 56.287 -0.167 0.000 0.932 323 K CB -0.553 31.940 32.500 -0.011 0.000 0.716 323 K HN 0.556 nan 8.250 nan 0.000 0.455 327 D N 1.215 121.608 120.400 -0.013 0.000 2.117 327 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 327 D C 1.740 178.054 176.300 0.023 0.000 0.987 327 D CA 1.945 55.953 54.000 0.013 0.000 0.829 327 D CB 0.350 41.158 40.800 0.014 0.000 0.961 327 D HN 0.372 nan 8.370 nan 0.000 0.460 328 E N -0.500 119.712 120.200 0.020 0.000 2.051 328 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 328 E C 2.339 178.965 176.600 0.044 0.000 0.991 328 E CA 1.025 57.443 56.400 0.031 0.000 0.799 328 E CB 0.051 29.768 29.700 0.029 0.000 0.748 328 E HN 0.152 nan 8.360 nan 0.000 0.449 329 V N 1.433 121.375 119.914 0.047 0.000 2.407 329 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 329 V C 2.315 178.453 176.094 0.072 0.000 1.055 329 V CA 1.780 64.121 62.300 0.068 0.000 1.049 329 V CB -0.771 31.097 31.823 0.074 0.000 0.662 329 V HN 0.327 nan 8.190 nan 0.000 0.455 330 A N -0.185 122.671 122.820 0.060 0.000 1.908 330 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 330 A C 2.322 179.937 177.584 0.052 0.000 1.181 330 A CA 1.976 54.049 52.037 0.060 0.000 0.627 330 A CB -0.409 18.622 19.000 0.052 0.000 0.818 330 A HN 0.543 nan 8.150 nan 0.000 0.445 331 K N -0.698 119.729 120.400 0.045 0.000 2.097 331 K HA 0.008 4.327 4.320 -0.000 0.000 0.205 331 K C 1.758 178.383 176.600 0.043 0.000 1.050 331 K CA 1.352 57.662 56.287 0.038 0.000 0.938 331 K CB -0.310 32.210 32.500 0.033 0.000 0.718 331 K HN 0.539 nan 8.250 nan 0.000 0.442 332 I N 0.733 121.337 120.570 0.056 0.000 2.394 332 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 332 I C 2.429 178.589 176.117 0.072 0.000 1.136 332 I CA 0.958 62.299 61.300 0.068 0.000 1.425 332 I CB -0.134 37.918 38.000 0.086 0.000 1.079 332 I HN 0.094 nan 8.210 nan 0.000 0.425 333 R N 0.725 121.271 120.500 0.076 0.000 2.075 333 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 333 R C 2.131 178.454 176.300 0.038 0.000 1.126 333 R CA 1.435 57.580 56.100 0.075 0.000 0.963 333 R CB -0.213 30.140 30.300 0.087 0.000 0.858 333 R HN 0.420 nan 8.270 nan 0.000 0.435 334 E N 0.504 120.723 120.200 0.031 0.000 2.153 334 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 334 E C 1.845 178.440 176.600 -0.008 0.000 0.988 334 E CA 0.907 57.315 56.400 0.013 0.000 0.811 334 E CB -0.077 29.634 29.700 0.018 0.000 0.746 334 E HN 0.111 nan 8.360 nan 0.000 0.466 335 L N 0.581 121.800 121.223 -0.006 0.000 2.056 335 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 335 L C 2.127 178.927 176.870 -0.117 0.000 1.078 335 L CA 2.159 56.979 54.840 -0.033 0.000 0.749 335 L CB -0.954 41.107 42.059 0.003 0.000 0.901 335 L HN 0.084 nan 8.230 nan 0.000 0.433 336 G N -0.416 108.319 108.800 -0.109 0.000 2.491 336 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.218 336 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.218 336 G C 1.692 176.448 174.900 -0.240 0.000 1.180 336 G CA 1.840 46.800 45.100 -0.233 0.000 0.774 336 G HN 0.516 nan 8.290 nan 0.000 0.562 337 V N -0.234 119.622 119.914 -0.095 0.000 2.490 337 V HA -0.197 3.922 4.120 -0.000 0.000 0.250 337 V C 2.420 178.465 176.094 -0.081 0.000 1.061 337 V CA 2.753 65.016 62.300 -0.063 0.000 1.064 337 V CB -0.395 31.419 31.823 -0.016 0.000 0.670 337 V HN 0.517 nan 8.190 nan 0.000 0.461 338 Q N -0.217 119.530 119.800 -0.089 0.000 2.084 338 Q HA -0.240 4.099 4.340 -0.000 0.000 0.202 338 Q C 2.413 178.351 176.000 -0.103 0.000 0.978 338 Q CA 1.878 57.638 55.803 -0.072 0.000 0.844 338 Q CB -0.128 28.579 28.738 -0.051 0.000 0.898 338 Q HN 0.570 nan 8.270 nan 0.000 0.426 339 R N -0.052 120.320 120.500 -0.213 0.000 2.075 339 R HA -0.051 4.288 4.340 -0.000 0.000 0.232 339 R C 2.362 178.566 176.300 -0.160 0.000 1.126 339 R CA 0.997 56.942 56.100 -0.258 0.000 0.963 339 R CB -1.154 28.769 30.300 -0.629 0.000 0.858 339 R HN 0.210 nan 8.270 nan 0.000 0.435 340 V N 0.992 120.811 119.914 -0.158 0.000 2.307 340 V HA -0.219 3.900 4.120 -0.000 0.000 0.245 340 V C 2.233 178.328 176.094 0.001 0.000 1.045 340 V CA 2.198 64.484 62.300 -0.024 0.000 1.024 340 V CB -0.777 31.048 31.823 0.004 0.000 0.651 340 V HN 0.334 nan 8.190 nan 0.000 0.449 341 T N -0.156 114.391 114.554 -0.011 0.000 2.597 341 T HA -0.335 4.015 4.350 -0.000 0.000 0.267 341 T C 2.029 176.746 174.700 0.029 0.000 1.053 341 T CA 2.282 64.390 62.100 0.013 0.000 1.165 341 T CB -0.354 68.515 68.868 0.002 0.000 0.863 341 T HN 0.393 nan 8.240 nan 0.000 0.427 342 R N 0.392 120.899 120.500 0.011 0.000 2.096 342 R HA -0.084 4.256 4.340 -0.000 0.000 0.240 342 R C 2.489 178.819 176.300 0.050 0.000 1.139 342 R CA 1.602 57.718 56.100 0.026 0.000 0.952 342 R CB -0.502 29.804 30.300 0.009 0.000 0.854 342 R HN 0.426 nan 8.270 nan 0.000 0.436 343 I N 0.561 121.155 120.570 0.040 0.000 2.179 343 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 343 I C 2.255 178.422 176.117 0.084 0.000 1.088 343 I CA 1.623 62.956 61.300 0.055 0.000 1.357 343 I CB -0.288 37.739 38.000 0.045 0.000 1.051 343 I HN 0.313 nan 8.210 nan 0.000 0.409 344 E N 0.714 120.962 120.200 0.079 0.000 2.085 344 E HA -0.231 4.118 4.350 -0.000 0.000 0.194 344 E C 1.891 178.576 176.600 0.141 0.000 0.994 344 E CA 1.533 57.990 56.400 0.095 0.000 0.801 344 E CB -0.161 29.585 29.700 0.076 0.000 0.743 344 E HN 0.522 nan 8.360 nan 0.000 0.453 345 N N 0.054 118.854 118.700 0.167 0.000 2.104 345 N HA -0.170 4.569 4.740 -0.000 0.000 0.190 345 N C 1.565 177.262 175.510 0.310 0.000 1.024 345 N CA 0.538 53.761 53.050 0.288 0.000 0.853 345 N CB 0.031 38.632 38.487 0.189 0.000 1.008 345 N HN 0.023 nan 8.380 nan 0.000 0.424 346 L N 1.807 123.147 121.223 0.196 0.000 2.046 346 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 346 L C 2.011 178.976 176.870 0.158 0.000 1.077 346 L CA 1.670 56.612 54.840 0.171 0.000 0.747 346 L CB -1.107 41.025 42.059 0.122 0.000 0.896 346 L HN 0.254 nan 8.230 nan 0.000 0.432 347 E N -0.884 119.413 120.200 0.162 0.000 2.110 347 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 347 E C 1.976 178.622 176.600 0.077 0.000 0.988 347 E CA 1.050 57.545 56.400 0.158 0.000 0.804 347 E CB -0.124 29.678 29.700 0.171 0.000 0.745 347 E HN 0.526 nan 8.360 nan 0.000 0.458 348 N N 0.576 119.309 118.700 0.055 0.000 2.142 348 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 348 N C 1.929 177.318 175.510 -0.203 0.000 1.023 348 N CA 1.066 54.057 53.050 -0.098 0.000 0.852 348 N CB 0.026 38.418 38.487 -0.158 0.000 0.998 348 N HN 0.077 nan 8.380 nan 0.000 0.424 349 A N 1.589 124.382 122.820 -0.045 0.000 1.940 349 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 349 A C 2.155 179.793 177.584 0.091 0.000 1.176 349 A CA 1.609 53.690 52.037 0.074 0.000 0.631 349 A CB -0.604 18.575 19.000 0.298 0.000 0.814 349 A HN 0.426 nan 8.150 nan 0.000 0.446 350 K N -0.109 120.325 120.400 0.056 0.000 2.057 350 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 350 K C 1.996 178.643 176.600 0.080 0.000 1.049 350 K CA 1.779 58.083 56.287 0.027 0.000 0.931 350 K CB -0.184 32.269 32.500 -0.079 0.000 0.714 350 K HN 0.453 nan 8.250 nan 0.000 0.440 351 K N 0.505 120.919 120.400 0.024 0.000 2.057 351 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 351 K C 2.100 178.727 176.600 0.045 0.000 1.049 351 K CA 1.456 57.754 56.287 0.018 0.000 0.931 351 K CB -0.102 32.380 32.500 -0.030 0.000 0.714 351 K HN 0.171 nan 8.250 nan 0.000 0.440 352 L N -0.938 120.299 121.223 0.024 0.000 2.093 352 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 352 L C 2.278 179.250 176.870 0.171 0.000 1.085 352 L CA 1.081 55.950 54.840 0.048 0.000 0.755 352 L CB -0.369 41.686 42.059 -0.007 0.000 0.904 352 L HN 0.390 nan 8.230 nan 0.000 0.435 353 W N 1.481 122.823 121.300 0.071 0.000 2.381 353 W HA -0.191 4.469 4.660 -0.000 0.000 0.301 353 W C 2.185 178.805 176.519 0.169 0.000 1.205 353 W CA 1.487 58.928 57.345 0.161 0.000 1.285 353 W CB 0.039 29.529 29.460 0.051 0.000 1.133 353 W HN 0.141 nan 8.180 nan 0.000 0.521 354 D N -0.017 120.593 120.400 0.350 0.000 2.117 354 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 354 D C 1.767 178.083 176.300 0.026 0.000 0.987 354 D CA 1.524 55.635 54.000 0.184 0.000 0.829 354 D CB -0.709 40.179 40.800 0.146 0.000 0.961 354 D HN 0.140 nan 8.370 nan 0.000 0.460 355 N N 0.955 119.665 118.700 0.017 0.000 2.007 355 N HA -0.186 4.554 4.740 -0.000 0.000 0.197 355 N C 1.793 177.257 175.510 -0.077 0.000 1.050 355 N CA 1.733 54.767 53.050 -0.027 0.000 0.856 355 N CB -0.772 37.703 38.487 -0.021 0.000 1.050 355 N HN 0.162 nan 8.380 nan 0.000 0.423 356 A N 1.025 123.781 122.820 -0.107 0.000 1.892 356 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 356 A C 2.172 179.583 177.584 -0.288 0.000 1.188 356 A CA 2.149 54.062 52.037 -0.207 0.000 0.631 356 A CB -0.939 17.881 19.000 -0.299 0.000 0.822 356 A HN 0.399 nan 8.150 nan 0.000 0.447 357 N N -0.057 118.443 118.700 -0.334 0.000 2.244 357 N HA -0.061 4.678 4.740 -0.000 0.000 0.183 357 N C 1.213 176.593 175.510 -0.217 0.000 1.016 357 N CA 1.102 53.954 53.050 -0.329 0.000 0.866 357 N CB -0.375 37.873 38.487 -0.398 0.000 0.980 357 N HN 0.424 nan 8.380 nan 0.000 0.430 361 E N 2.188 122.263 120.200 -0.208 0.000 2.209 361 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 361 E C 1.036 177.565 176.600 -0.119 0.000 0.993 361 E CA 1.251 57.549 56.400 -0.170 0.000 0.819 361 E CB 0.032 29.654 29.700 -0.130 0.000 0.745 361 E HN 0.536 nan 8.360 nan 0.000 0.477 362 K N -1.035 119.311 120.400 -0.090 0.000 2.593 362 K HA 0.323 4.643 4.320 -0.000 0.000 0.208 362 K C 0.909 177.496 176.600 -0.022 0.000 1.051 362 K CA 0.427 56.688 56.287 -0.043 0.000 1.111 362 K CB 0.383 32.864 32.500 -0.032 0.000 0.849 362 K HN 0.013 nan 8.250 nan 0.000 0.479 363 G N 2.153 110.933 108.800 -0.034 0.000 2.200 363 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.268 363 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.268 363 G C -0.047 174.853 174.900 -0.001 0.000 0.986 363 G CA 0.475 45.581 45.100 0.009 0.000 0.677 363 G HN 0.550 nan 8.290 nan 0.000 0.532 364 N N 0.526 119.215 118.700 -0.019 0.000 2.671 364 N HA 0.313 5.052 4.740 -0.000 0.000 0.274 364 N C 1.736 177.253 175.510 0.012 0.000 1.188 364 N CA -0.148 52.901 53.050 -0.002 0.000 1.065 364 N CB -0.176 38.307 38.487 -0.006 0.000 1.415 364 N HN 0.281 nan 8.380 nan 0.000 0.511 365 I N 0.903 121.486 120.570 0.022 0.000 2.151 365 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 365 I C 2.177 178.324 176.117 0.050 0.000 1.080 365 I CA 1.114 62.444 61.300 0.050 0.000 1.339 365 I CB -0.239 37.790 38.000 0.049 0.000 1.039 365 I HN 0.385 nan 8.210 nan 0.000 0.409 366 S N 0.560 116.283 115.700 0.040 0.000 2.359 366 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 366 S C 2.218 176.824 174.600 0.011 0.000 1.039 366 S CA 1.577 59.803 58.200 0.043 0.000 1.042 366 S CB -1.256 61.973 63.200 0.049 0.000 0.915 366 S HN 0.644 nan 8.310 nan 0.000 0.439 367 G N 0.124 108.927 108.800 0.006 0.000 2.408 367 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 367 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 367 G C 1.280 176.141 174.900 -0.063 0.000 1.150 367 G CA 0.878 45.968 45.100 -0.017 0.000 0.776 367 G HN 0.559 nan 8.290 nan 0.000 0.542 368 Y N 1.306 121.494 120.300 -0.187 0.000 2.145 368 Y HA -0.048 4.502 4.550 -0.000 0.000 0.286 368 Y C 2.483 178.182 175.900 -0.335 0.000 1.145 368 Y CA 1.425 59.351 58.100 -0.290 0.000 1.148 368 Y CB -0.399 37.864 38.460 -0.329 0.000 0.981 368 Y HN 0.113 nan 8.280 nan 0.000 0.507 369 L N 0.232 121.079 121.223 -0.626 0.000 2.017 369 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 369 L C 2.498 178.876 176.870 -0.820 0.000 1.073 369 L CA 1.875 56.130 54.840 -0.974 0.000 0.745 369 L CB -0.592 40.832 42.059 -1.059 0.000 0.894 369 L HN 0.128 nan 8.230 nan 0.000 0.432 370 K N 0.138 120.313 120.400 -0.375 0.000 2.032 370 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 370 K C 2.270 178.804 176.600 -0.109 0.000 1.048 370 K CA 1.515 57.767 56.287 -0.059 0.000 0.927 370 K CB -0.390 32.137 32.500 0.044 0.000 0.712 370 K HN 0.300 nan 8.250 nan 0.000 0.441 371 A N 1.562 124.272 122.820 -0.184 0.000 1.883 371 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 371 A C 2.412 179.901 177.584 -0.158 0.000 1.186 371 A CA 2.011 53.958 52.037 -0.149 0.000 0.624 371 A CB -0.875 18.029 19.000 -0.160 0.000 0.822 371 A HN 0.354 nan 8.150 nan 0.000 0.444 372 A N 0.069 122.671 122.820 -0.362 0.000 1.902 372 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 372 A C 1.991 179.561 177.584 -0.023 0.000 1.181 372 A CA 2.193 54.086 52.037 -0.239 0.000 0.623 372 A CB -0.786 17.864 19.000 -0.583 0.000 0.818 372 A HN 0.585 nan 8.150 nan 0.000 0.443 373 N N -0.023 118.622 118.700 -0.091 0.000 2.104 373 N HA -0.170 4.569 4.740 -0.000 0.000 0.190 373 N C 1.620 177.213 175.510 0.139 0.000 1.024 373 N CA 1.779 54.873 53.050 0.073 0.000 0.853 373 N CB -0.215 38.384 38.487 0.186 0.000 1.008 373 N HN 0.449 nan 8.380 nan 0.000 0.424 374 E N 0.586 120.848 120.200 0.104 0.000 2.077 374 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 374 E C 2.032 178.751 176.600 0.199 0.000 0.989 374 E CA 0.333 56.811 56.400 0.130 0.000 0.800 374 E CB -0.559 29.188 29.700 0.078 0.000 0.746 374 E HN 0.432 nan 8.360 nan 0.000 0.452 375 L N 0.503 121.855 121.223 0.214 0.000 1.970 375 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 375 L C 2.566 179.675 176.870 0.398 0.000 1.071 375 L CA 1.972 57.011 54.840 0.331 0.000 0.751 375 L CB -0.446 41.850 42.059 0.395 0.000 0.889 375 L HN 0.219 nan 8.230 nan 0.000 0.432 376 H N 0.259 119.470 119.070 0.234 0.000 2.265 376 H HA -0.245 4.310 4.556 -0.000 0.000 0.295 376 H C 2.349 177.690 175.328 0.021 0.000 1.084 376 H CA 2.461 58.497 56.048 -0.021 0.000 1.261 376 H CB 0.045 29.662 29.762 -0.241 0.000 1.360 376 H HN 0.155 nan 8.280 nan 0.000 0.487 377 K N -0.596 119.906 120.400 0.169 0.000 2.034 377 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 377 K C 0.957 177.611 176.600 0.090 0.000 1.051 377 K CA 1.092 57.447 56.287 0.113 0.000 0.931 377 K CB -0.426 32.159 32.500 0.141 0.000 0.715 377 K HN 0.136 nan 8.250 nan 0.000 0.446 381 E N 1.613 121.701 120.200 -0.186 0.000 2.049 381 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 381 E C 0.804 177.260 176.600 -0.240 0.000 1.007 381 E CA 1.438 57.723 56.400 -0.191 0.000 0.809 381 E CB 0.266 29.848 29.700 -0.196 0.000 0.749 381 E HN -0.054 nan 8.360 nan 0.000 0.450 382 K N 0.647 120.811 120.400 -0.394 0.000 2.458 382 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 382 K C 0.069 176.562 176.600 -0.179 0.000 1.024 382 K CA 0.139 56.231 56.287 -0.325 0.000 1.108 382 K CB -0.571 31.627 32.500 -0.504 0.000 0.846 382 K HN 0.330 nan 8.250 nan 0.000 0.518 383 N N 0.989 119.600 118.700 -0.147 0.000 2.738 383 N HA -0.194 4.545 4.740 -0.000 0.000 0.249 383 N C -1.287 174.200 175.510 -0.039 0.000 1.047 383 N CA -0.002 53.001 53.050 -0.078 0.000 0.707 383 N CB -0.951 37.503 38.487 -0.055 0.000 0.937 383 N HN 0.124 nan 8.380 nan 0.000 0.545 384 L N 0.726 121.932 121.223 -0.028 0.000 2.317 384 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 384 L C 0.307 177.222 176.870 0.076 0.000 1.024 384 L CA -0.788 54.071 54.840 0.032 0.000 0.810 384 L CB 1.657 43.753 42.059 0.061 0.000 1.240 384 L HN 0.010 nan 8.230 nan 0.000 0.427 385 K N 0.765 121.216 120.400 0.084 0.000 2.168 385 K HA 0.286 4.605 4.320 -0.000 0.000 0.239 385 K C 0.613 177.276 176.600 0.105 0.000 0.999 385 K CA -0.569 55.790 56.287 0.119 0.000 0.900 385 K CB 1.161 33.715 32.500 0.090 0.000 1.111 385 K HN 0.392 nan 8.250 nan 0.000 0.452 386 E N 0.461 120.726 120.200 0.109 0.000 2.160 386 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 386 E C 0.610 177.186 176.600 -0.040 0.000 0.991 386 E CA 1.600 57.984 56.400 -0.027 0.000 0.810 386 E CB -0.041 29.621 29.700 -0.065 0.000 0.742 386 E HN 0.485 nan 8.360 nan 0.000 0.466 387 D N 0.454 120.856 120.400 0.004 0.000 2.264 387 D HA -0.121 4.518 4.640 -0.000 0.000 0.208 387 D C 1.093 177.394 176.300 0.001 0.000 0.966 387 D CA 0.881 54.880 54.000 -0.000 0.000 0.864 387 D CB -0.138 40.675 40.800 0.023 0.000 0.933 387 D HN 0.187 nan 8.370 nan 0.000 0.499 388 D N -0.138 120.271 120.400 0.015 0.000 2.123 388 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 388 D C 2.041 178.341 176.300 -0.001 0.000 0.976 388 D CA 0.331 54.344 54.000 0.022 0.000 0.831 388 D CB -0.120 40.706 40.800 0.044 0.000 0.974 388 D HN 0.152 nan 8.370 nan 0.000 0.469 389 L N 1.043 122.249 121.223 -0.028 0.000 2.179 389 L HA 0.033 4.372 4.340 -0.000 0.000 0.208 389 L C 2.284 179.058 176.870 -0.160 0.000 1.096 389 L CA 1.112 55.905 54.840 -0.078 0.000 0.779 389 L CB -0.315 41.687 42.059 -0.095 0.000 0.922 389 L HN -0.177 nan 8.230 nan 0.000 0.443 390 R N -0.130 120.273 120.500 -0.162 0.000 2.112 390 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 390 R C -0.453 175.752 176.300 -0.159 0.000 1.137 390 R CA 2.356 58.337 56.100 -0.198 0.000 0.944 390 R CB -1.385 28.829 30.300 -0.142 0.000 0.857 390 R HN 0.315 nan 8.270 nan 0.000 0.435 391 P HA -0.134 nan 4.420 nan 0.000 0.218 391 P C 0.235 177.524 177.300 -0.019 0.000 1.148 391 P CA 1.222 64.297 63.100 -0.040 0.000 0.822 391 P CB -0.026 31.672 31.700 -0.003 0.000 0.784 392 E N -0.767 119.424 120.200 -0.015 0.000 2.511 392 E HA 0.015 4.365 4.350 -0.000 0.000 0.196 392 E C 1.341 177.830 176.600 -0.186 0.000 1.066 392 E CA 0.520 56.960 56.400 0.067 0.000 0.871 392 E CB -0.493 29.290 29.700 0.138 0.000 0.863 392 E HN 0.397 nan 8.360 nan 0.000 0.520 393 L N 1.143 122.199 121.223 -0.278 0.000 2.818 393 L HA 0.102 4.441 4.340 -0.000 0.000 0.243 393 L C 1.770 178.457 176.870 -0.305 0.000 1.185 393 L CA 0.088 54.667 54.840 -0.436 0.000 0.988 393 L CB -0.120 41.492 42.059 -0.746 0.000 1.292 393 L HN 0.013 nan 8.230 nan 0.000 0.519 394 S N -1.248 114.349 115.700 -0.172 0.000 2.400 394 S HA -0.258 4.212 4.470 -0.000 0.000 0.232 394 S C 1.634 176.180 174.600 -0.091 0.000 1.025 394 S CA 1.346 59.488 58.200 -0.098 0.000 0.993 394 S CB -0.219 62.966 63.200 -0.025 0.000 0.808 394 S HN 0.484 nan 8.310 nan 0.000 0.478 395 D N 2.590 122.917 120.400 -0.121 0.000 2.149 395 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 395 D C 0.728 176.970 176.300 -0.096 0.000 0.990 395 D CA 1.070 55.004 54.000 -0.110 0.000 0.839 395 D CB 0.101 40.767 40.800 -0.223 0.000 0.948 395 D HN 0.696 nan 8.370 nan 0.000 0.460 396 K N -0.685 119.637 120.400 -0.129 0.000 2.352 396 K HA 0.523 4.843 4.320 -0.000 0.000 0.240 396 K C -0.354 176.229 176.600 -0.029 0.000 1.017 396 K CA -0.807 55.448 56.287 -0.053 0.000 0.851 396 K CB 1.952 34.458 32.500 0.010 0.000 1.261 396 K HN -0.032 nan 8.250 nan 0.000 0.451 397 T N -2.316 112.277 114.554 0.064 0.000 2.864 397 T HA 0.515 4.865 4.350 -0.000 0.000 0.299 397 T C -0.220 174.546 174.700 0.110 0.000 1.166 397 T CA -0.937 61.212 62.100 0.082 0.000 1.007 397 T CB 0.812 69.706 68.868 0.043 0.000 1.219 397 T HN 0.498 nan 8.240 nan 0.000 0.506 398 I N 2.996 123.577 120.570 0.019 0.000 2.395 398 I HA 0.318 4.487 4.170 -0.000 0.000 0.289 398 I C 1.277 177.204 176.117 -0.316 0.000 1.023 398 I CA -0.555 60.588 61.300 -0.261 0.000 1.350 398 I CB 1.349 38.929 38.000 -0.700 0.000 1.409 398 I HN 0.919 nan 8.210 nan 0.000 0.507 399 S N 6.270 121.813 115.700 -0.261 0.000 2.600 399 S HA 0.228 4.698 4.470 -0.000 0.000 0.265 399 S C -1.841 172.667 174.600 -0.153 0.000 1.325 399 S CA -0.988 57.111 58.200 -0.169 0.000 1.002 399 S CB 0.887 63.987 63.200 -0.168 0.000 0.921 399 S HN 0.392 nan 8.310 nan 0.000 0.554 400 P HA -0.120 nan 4.420 nan 0.000 0.217 400 P C 1.452 178.703 177.300 -0.082 0.000 1.148 400 P CA 1.246 64.371 63.100 0.042 0.000 0.828 400 P CB 0.055 31.772 31.700 0.029 0.000 0.783 401 K N -0.275 119.972 120.400 -0.255 0.000 2.002 401 K HA -0.122 4.197 4.320 -0.000 0.000 0.209 401 K C 2.241 178.563 176.600 -0.463 0.000 1.048 401 K CA 1.943 57.882 56.287 -0.581 0.000 0.930 401 K CB -1.158 30.925 32.500 -0.694 0.000 0.714 401 K HN 0.058 nan 8.250 nan 0.000 0.438 402 G N 0.053 108.631 108.800 -0.369 0.000 2.469 402 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 402 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 402 G C 1.191 175.936 174.900 -0.258 0.000 1.150 402 G CA 1.133 46.014 45.100 -0.364 0.000 0.763 402 G HN 0.327 nan 8.290 nan 0.000 0.561 403 Y N 1.153 121.391 120.300 -0.103 0.000 2.263 403 Y HA 0.168 4.718 4.550 -0.000 0.000 0.292 403 Y C 3.082 178.963 175.900 -0.032 0.000 1.130 403 Y CA 0.187 58.258 58.100 -0.049 0.000 1.179 403 Y CB -0.679 37.762 38.460 -0.032 0.000 0.998 403 Y HN 0.270 nan 8.280 nan 0.000 0.532 404 A N 0.300 123.185 122.820 0.109 0.000 1.908 404 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 404 A C 2.279 179.950 177.584 0.144 0.000 1.181 404 A CA 1.867 53.986 52.037 0.138 0.000 0.627 404 A CB -1.029 18.085 19.000 0.191 0.000 0.818 404 A HN 0.445 nan 8.150 nan 0.000 0.445 405 I N -0.557 120.043 120.570 0.050 0.000 2.202 405 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 405 I C 2.395 178.524 176.117 0.020 0.000 1.091 405 I CA 1.160 62.479 61.300 0.032 0.000 1.368 405 I CB -0.453 37.485 38.000 -0.103 0.000 1.058 405 I HN 0.277 nan 8.210 nan 0.000 0.410 406 L N 0.224 121.444 121.223 -0.005 0.000 2.079 406 L HA -0.259 4.080 4.340 -0.000 0.000 0.210 406 L C 2.707 179.688 176.870 0.185 0.000 1.081 406 L CA 1.444 56.324 54.840 0.067 0.000 0.752 406 L CB -0.564 41.566 42.059 0.119 0.000 0.896 406 L HN 0.356 nan 8.230 nan 0.000 0.433 407 Q N -0.606 119.301 119.800 0.179 0.000 2.167 407 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 407 Q C 2.262 178.432 176.000 0.284 0.000 0.970 407 Q CA 1.660 57.593 55.803 0.217 0.000 0.855 407 Q CB 0.158 28.980 28.738 0.140 0.000 0.911 407 Q HN 0.415 nan 8.270 nan 0.000 0.438 408 S N 0.598 116.418 115.700 0.200 0.000 2.357 408 S HA -0.087 4.383 4.470 -0.000 0.000 0.221 408 S C 1.709 176.406 174.600 0.162 0.000 1.031 408 S CA 0.547 58.847 58.200 0.166 0.000 0.982 408 S CB -0.308 62.966 63.200 0.124 0.000 0.853 408 S HN 0.385 nan 8.310 nan 0.000 0.458 409 L N 0.565 121.883 121.223 0.158 0.000 1.978 409 L HA -0.177 4.163 4.340 -0.000 0.000 0.218 409 L C 2.038 179.028 176.870 0.199 0.000 1.075 409 L CA 2.126 57.060 54.840 0.157 0.000 0.767 409 L CB -1.380 40.769 42.059 0.150 0.000 0.890 409 L HN 0.564 nan 8.230 nan 0.000 0.434 410 W N 0.652 122.003 121.300 0.084 0.000 2.333 410 W HA -0.170 4.490 4.660 -0.000 0.000 0.316 410 W C 2.379 178.943 176.519 0.076 0.000 1.215 410 W CA 2.637 60.034 57.345 0.086 0.000 1.278 410 W CB -0.810 28.701 29.460 0.085 0.000 1.154 410 W HN 0.263 nan 8.180 nan 0.000 0.486 411 G N 0.264 109.189 108.800 0.208 0.000 2.491 411 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 411 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 411 G C 1.594 176.417 174.900 -0.128 0.000 1.180 411 G CA 2.040 47.122 45.100 -0.030 0.000 0.774 411 G HN 0.540 nan 8.290 nan 0.000 0.562 412 A N 0.904 123.714 122.820 -0.017 0.000 1.898 412 A HA 0.366 4.686 4.320 -0.000 0.000 0.216 412 A C 2.807 180.400 177.584 0.016 0.000 1.181 412 A CA 2.184 54.223 52.037 0.004 0.000 0.620 412 A CB -0.732 18.293 19.000 0.043 0.000 0.819 412 A HN 0.829 nan 8.150 nan 0.000 0.442 413 A N -0.918 121.899 122.820 -0.005 0.000 1.930 413 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 413 A C 2.456 179.976 177.584 -0.106 0.000 1.175 413 A CA 2.024 54.064 52.037 0.005 0.000 0.627 413 A CB -0.844 18.164 19.000 0.013 0.000 0.815 413 A HN 0.531 nan 8.150 nan 0.000 0.443 414 S N -0.226 115.294 115.700 -0.300 0.000 2.355 414 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 414 S C 1.944 176.427 174.600 -0.195 0.000 1.031 414 S CA 1.809 59.787 58.200 -0.369 0.000 0.993 414 S CB -0.454 62.283 63.200 -0.771 0.000 0.859 414 S HN 0.627 nan 8.310 nan 0.000 0.453 415 D N -0.049 120.259 120.400 -0.153 0.000 2.087 415 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 415 D C 1.874 178.204 176.300 0.050 0.000 0.993 415 D CA 1.585 55.553 54.000 -0.054 0.000 0.828 415 D CB -0.714 40.060 40.800 -0.043 0.000 0.968 415 D HN 0.480 nan 8.370 nan 0.000 0.448 416 Y N 1.393 121.646 120.300 -0.079 0.000 2.053 416 Y HA -0.209 4.340 4.550 -0.000 0.000 0.277 416 Y C 2.676 178.549 175.900 -0.045 0.000 1.159 416 Y CA 1.963 60.034 58.100 -0.049 0.000 1.125 416 Y CB -1.304 37.137 38.460 -0.032 0.000 0.969 416 Y HN 0.057 nan 8.280 nan 0.000 0.492 417 S N -0.132 115.536 115.700 -0.053 0.000 2.392 417 S HA -0.245 4.225 4.470 -0.000 0.000 0.232 417 S C 2.217 176.778 174.600 -0.065 0.000 1.041 417 S CA 1.817 59.933 58.200 -0.141 0.000 1.026 417 S CB -0.252 62.873 63.200 -0.124 0.000 0.845 417 S HN 0.583 nan 8.310 nan 0.000 0.465 418 R N -0.131 120.352 120.500 -0.028 0.000 2.127 418 R HA 0.220 4.559 4.340 -0.000 0.000 0.217 418 R C 2.592 178.896 176.300 0.007 0.000 1.074 418 R CA 0.911 57.000 56.100 -0.018 0.000 0.991 418 R CB -0.370 29.913 30.300 -0.027 0.000 0.895 418 R HN 0.450 nan 8.270 nan 0.000 0.450 419 A N 0.897 123.743 122.820 0.044 0.000 2.014 419 A HA -0.004 4.315 4.320 -0.000 0.000 0.218 419 A C 2.122 179.750 177.584 0.073 0.000 1.163 419 A CA 1.427 53.499 52.037 0.058 0.000 0.652 419 A CB -0.274 18.772 19.000 0.076 0.000 0.808 419 A HN 0.348 nan 8.150 nan 0.000 0.449 420 A N -0.605 122.272 122.820 0.096 0.000 2.206 420 A HA 0.504 4.824 4.320 -0.000 0.000 0.211 420 A C 1.329 178.917 177.584 0.007 0.000 1.158 420 A CA 0.744 52.823 52.037 0.070 0.000 0.761 420 A CB -0.599 18.417 19.000 0.026 0.000 0.801 420 A HN 0.930 nan 8.150 nan 0.000 0.473 421 A N 1.255 124.071 122.820 -0.006 0.000 2.527 421 A HA 0.528 4.847 4.320 -0.000 0.000 0.313 421 A C 0.668 178.238 177.584 -0.023 0.000 1.410 421 A CA 0.350 52.376 52.037 -0.018 0.000 1.060 421 A CB -0.770 18.218 19.000 -0.020 0.000 1.137 421 A HN 0.568 nan 8.150 nan 0.000 0.542 422 T N -0.872 113.660 114.554 -0.036 0.000 2.883 422 T HA 0.550 4.900 4.350 -0.000 0.000 0.284 422 T C 0.824 175.486 174.700 -0.064 0.000 1.041 422 T CA -0.721 61.347 62.100 -0.054 0.000 1.007 422 T CB 0.598 69.419 68.868 -0.079 0.000 1.220 422 T HN 0.212 nan 8.240 nan 0.000 0.552 423 L N 0.239 121.416 121.223 -0.076 0.000 2.551 423 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 423 L C 2.466 179.268 176.870 -0.115 0.000 1.153 423 L CA 0.671 55.465 54.840 -0.076 0.000 0.851 423 L CB -0.739 41.280 42.059 -0.067 0.000 0.959 423 L HN 0.816 nan 8.230 nan 0.000 0.451 424 T N -1.645 112.800 114.554 -0.181 0.000 2.901 424 T HA 0.023 4.373 4.350 -0.000 0.000 0.252 424 T C 0.709 175.303 174.700 -0.177 0.000 1.035 424 T CA 0.709 62.625 62.100 -0.306 0.000 1.142 424 T CB 0.319 68.837 68.868 -0.583 0.000 0.869 424 T HN 0.185 nan 8.240 nan 0.000 0.442 425 E N 0.409 120.543 120.200 -0.110 0.000 2.388 425 E HA 0.269 4.619 4.350 -0.000 0.000 0.282 425 E C -1.426 175.161 176.600 -0.021 0.000 1.026 425 E CA -0.192 56.194 56.400 -0.023 0.000 0.820 425 E CB 1.567 31.290 29.700 0.038 0.000 1.226 425 E HN 0.154 nan 8.360 nan 0.000 0.432 426 S N 0.937 116.633 115.700 -0.007 0.000 3.101 426 S HA 0.217 4.686 4.470 -0.000 0.000 0.252 426 S C 0.334 174.928 174.600 -0.011 0.000 0.920 426 S CA -0.024 58.168 58.200 -0.013 0.000 1.158 426 S CB 0.485 63.676 63.200 -0.016 0.000 1.125 426 S HN 0.351 nan 8.310 nan 0.000 0.608 427 T N 1.308 115.861 114.554 -0.002 0.000 3.205 427 T HA 0.205 4.555 4.350 -0.000 0.000 0.238 427 T C 1.761 176.455 174.700 -0.010 0.000 0.974 427 T CA 0.853 62.951 62.100 -0.003 0.000 1.246 427 T CB -0.243 68.629 68.868 0.008 0.000 1.007 427 T HN 0.155 nan 8.240 nan 0.000 0.414 428 V N 1.760 121.674 119.914 -0.000 0.000 2.255 428 V HA -0.071 4.049 4.120 -0.000 0.000 0.243 428 V C 2.506 178.582 176.094 -0.030 0.000 1.038 428 V CA 1.835 64.132 62.300 -0.006 0.000 1.008 428 V CB -0.501 31.331 31.823 0.014 0.000 0.645 428 V HN 0.482 nan 8.190 nan 0.000 0.449 429 E N 0.274 120.456 120.200 -0.029 0.000 2.031 429 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 429 E C -0.223 176.278 176.600 -0.164 0.000 0.994 429 E CA 1.600 57.952 56.400 -0.079 0.000 0.800 429 E CB -0.794 28.886 29.700 -0.033 0.000 0.752 429 E HN 0.461 nan 8.360 nan 0.000 0.447 430 P HA -0.117 nan 4.420 nan 0.000 0.216 430 P C 1.210 178.442 177.300 -0.113 0.000 1.150 430 P CA 1.799 64.815 63.100 -0.139 0.000 0.837 430 P CB -0.304 31.349 31.700 -0.079 0.000 0.786 431 G N 0.114 108.868 108.800 -0.076 0.000 2.480 431 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 431 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 431 G C 1.510 176.373 174.900 -0.063 0.000 1.200 431 G CA 0.725 45.792 45.100 -0.054 0.000 0.782 431 G HN 0.212 nan 8.290 nan 0.000 0.554 432 L N 0.147 121.325 121.223 -0.075 0.000 2.013 432 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 432 L C 3.062 179.882 176.870 -0.084 0.000 1.073 432 L CA 0.838 55.633 54.840 -0.074 0.000 0.753 432 L CB -0.532 41.480 42.059 -0.078 0.000 0.890 432 L HN 0.128 nan 8.230 nan 0.000 0.432 433 V N -1.374 118.436 119.914 -0.172 0.000 2.307 433 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 433 V C 2.527 178.564 176.094 -0.096 0.000 1.045 433 V CA 1.946 64.120 62.300 -0.209 0.000 1.024 433 V CB -0.423 31.094 31.823 -0.510 0.000 0.651 433 V HN 0.364 nan 8.190 nan 0.000 0.449 434 S N 0.241 115.890 115.700 -0.085 0.000 2.383 434 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 434 S C 2.224 176.825 174.600 0.001 0.000 1.030 434 S CA 1.472 59.651 58.200 -0.034 0.000 1.002 434 S CB -0.508 62.674 63.200 -0.029 0.000 0.829 434 S HN 0.659 nan 8.310 nan 0.000 0.467 435 A N 1.274 124.092 122.820 -0.004 0.000 1.858 435 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 435 A C 2.349 179.960 177.584 0.045 0.000 1.190 435 A CA 1.716 53.759 52.037 0.010 0.000 0.617 435 A CB -1.102 17.898 19.000 0.000 0.000 0.827 435 A HN 0.331 nan 8.150 nan 0.000 0.443 436 V N 1.108 121.077 119.914 0.092 0.000 2.282 436 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 436 V C 2.445 178.585 176.094 0.078 0.000 1.057 436 V CA 2.399 64.780 62.300 0.134 0.000 1.032 436 V CB -1.147 30.790 31.823 0.191 0.000 0.645 436 V HN 0.770 nan 8.190 nan 0.000 0.447 437 N N -0.359 118.386 118.700 0.076 0.000 2.069 437 N HA -0.174 4.565 4.740 -0.000 0.000 0.191 437 N C 1.187 176.785 175.510 0.147 0.000 1.031 437 N CA 0.937 54.053 53.050 0.109 0.000 0.852 437 N CB 0.058 38.587 38.487 0.069 0.000 1.018 437 N HN 0.487 nan 8.380 nan 0.000 0.423 441 A N 0.922 123.944 122.820 0.335 0.000 1.978 441 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 441 A C 1.704 179.480 177.584 0.320 0.000 1.170 441 A CA 1.833 54.053 52.037 0.304 0.000 0.636 441 A CB -0.965 18.194 19.000 0.265 0.000 0.810 441 A HN 0.727 nan 8.150 nan 0.000 0.448 442 F N -0.511 119.573 119.950 0.223 0.000 2.134 442 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 442 F C 1.040 177.022 175.800 0.304 0.000 1.097 442 F CA 0.759 58.904 58.000 0.242 0.000 1.264 442 F CB -0.235 38.920 39.000 0.259 0.000 1.001 442 F HN 0.253 nan 8.300 nan 0.000 0.479 446 C N 1.148 120.256 119.300 -0.320 0.000 2.425 446 C HA -0.053 4.407 4.460 -0.000 0.000 0.277 446 C C 2.441 177.184 174.990 -0.412 0.000 1.280 446 C CA 1.287 60.076 59.018 -0.382 0.000 1.744 446 C CB -0.292 27.218 27.740 -0.383 0.000 1.989 446 C HN 0.220 nan 8.230 nan 0.000 0.491 447 K N -0.156 120.023 120.400 -0.368 0.000 2.242 447 K HA 0.202 4.522 4.320 -0.000 0.000 0.200 447 K C 0.334 176.819 176.600 -0.193 0.000 1.050 447 K CA 0.842 56.898 56.287 -0.386 0.000 0.981 447 K CB -0.086 32.238 32.500 -0.294 0.000 0.795 447 K HN 0.347 nan 8.250 nan 0.000 0.477 448 L N 1.124 122.279 121.223 -0.113 0.000 2.334 448 L HA 0.397 4.736 4.340 -0.000 0.000 0.276 448 L C -0.207 176.630 176.870 -0.054 0.000 1.014 448 L CA -0.986 53.819 54.840 -0.058 0.000 0.815 448 L CB 1.985 44.039 42.059 -0.009 0.000 1.268 448 L HN -0.050 nan 8.230 nan 0.000 0.428 449 S N 2.201 117.874 115.700 -0.045 0.000 2.593 449 S HA 0.222 4.691 4.470 -0.000 0.000 0.269 449 S C -2.249 172.337 174.600 -0.024 0.000 1.334 449 S CA -0.805 57.375 58.200 -0.033 0.000 1.015 449 S CB 0.579 63.762 63.200 -0.028 0.000 0.912 449 S HN 0.378 nan 8.310 nan 0.000 0.541 450 P HA 0.092 nan 4.420 nan 0.000 0.262 450 P C 0.064 177.353 177.300 -0.019 0.000 1.182 450 P CA 0.467 63.562 63.100 -0.009 0.000 0.761 450 P CB 0.135 31.834 31.700 -0.001 0.000 0.795 451 N N -0.668 118.018 118.700 -0.024 0.000 2.863 451 N HA -0.217 4.522 4.740 -0.000 0.000 0.245 451 N C 0.081 175.560 175.510 -0.052 0.000 1.001 451 N CA 0.971 54.000 53.050 -0.037 0.000 0.901 451 N CB -1.421 37.050 38.487 -0.026 0.000 1.124 451 N HN 0.620 nan 8.380 nan 0.000 0.582 452 E N 1.171 121.339 120.200 -0.053 0.000 2.324 452 E HA 0.077 4.427 4.350 -0.000 0.000 0.271 452 E C 0.111 176.649 176.600 -0.104 0.000 1.028 452 E CA -0.342 56.018 56.400 -0.066 0.000 0.890 452 E CB 0.559 30.228 29.700 -0.052 0.000 1.004 452 E HN -0.003 nan 8.360 nan 0.000 0.431 453 R N 1.929 122.350 120.500 -0.131 0.000 2.500 453 R HA 0.389 4.729 4.340 -0.000 0.000 0.275 453 R C -0.238 175.877 176.300 -0.308 0.000 1.051 453 R CA -0.518 55.469 56.100 -0.188 0.000 1.088 453 R CB 0.933 31.137 30.300 -0.159 0.000 1.063 453 R HN 0.536 nan 8.270 nan 0.000 0.511 454 A N 0.992 123.561 122.820 -0.419 0.000 2.366 454 A HA 0.320 4.640 4.320 -0.000 0.000 0.249 454 A C 0.208 177.413 177.584 -0.631 0.000 1.084 454 A CA -0.203 51.335 52.037 -0.832 0.000 0.794 454 A CB 0.157 18.745 19.000 -0.688 0.000 1.034 454 A HN 0.733 nan 8.150 nan 0.000 0.491 455 T N 0.264 114.344 114.554 -0.789 0.000 3.331 455 T HA 0.565 4.915 4.350 -0.000 0.000 0.381 455 T C -2.868 171.822 174.700 -0.016 0.000 1.656 455 T CA -1.654 60.299 62.100 -0.245 0.000 1.453 455 T CB 0.353 69.162 68.868 -0.099 0.000 1.066 455 T HN 0.384 nan 8.240 nan 0.000 0.655 456 P HA 0.280 nan 4.420 nan 0.000 0.274 456 P C -0.267 177.084 177.300 0.084 0.000 1.231 456 P CA -0.363 62.800 63.100 0.104 0.000 0.790 456 P CB 0.556 32.302 31.700 0.077 0.000 0.951 457 D N 2.714 123.170 120.400 0.093 0.000 2.338 457 D HA 0.057 4.697 4.640 -0.000 0.000 0.255 457 D C -1.332 175.042 176.300 0.123 0.000 1.237 457 D CA -1.904 52.154 54.000 0.096 0.000 0.883 457 D CB 0.444 41.301 40.800 0.095 0.000 1.087 457 D HN 0.169 nan 8.370 nan 0.000 0.485 458 P HA -0.012 nan 4.420 nan 0.000 0.230 458 P C 0.214 177.562 177.300 0.081 0.000 1.158 458 P CA 0.536 63.681 63.100 0.075 0.000 0.769 458 P CB 0.559 32.287 31.700 0.047 0.000 0.807 459 D N -1.686 118.773 120.400 0.099 0.000 2.369 459 D HA 0.086 4.726 4.640 -0.000 0.000 0.211 459 D C -0.251 176.117 176.300 0.114 0.000 1.077 459 D CA -0.095 53.955 54.000 0.084 0.000 0.842 459 D CB -0.263 40.580 40.800 0.072 0.000 0.947 459 D HN 0.141 nan 8.370 nan 0.000 0.509 460 F N 1.736 121.693 119.950 0.012 0.000 2.335 460 F HA 0.303 4.830 4.527 -0.000 0.000 0.365 460 F C 0.296 176.102 175.800 0.009 0.000 1.122 460 F CA -0.865 57.140 58.000 0.008 0.000 1.151 460 F CB 0.452 39.455 39.000 0.006 0.000 1.282 460 F HN -0.470 nan 8.300 nan 0.000 0.513 461 K N 4.188 124.375 120.400 -0.355 0.000 2.205 461 K HA 0.569 4.889 4.320 -0.000 0.000 0.279 461 K C -1.388 174.961 176.600 -0.418 0.000 1.027 461 K CA -0.412 55.722 56.287 -0.255 0.000 0.932 461 K CB 1.576 33.966 32.500 -0.183 0.000 1.032 461 K HN 0.453 nan 8.250 nan 0.000 0.466 462 V N 3.367 123.190 119.914 -0.152 0.000 2.638 462 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 462 V C -0.280 175.792 176.094 -0.037 0.000 1.052 462 V CA -0.637 61.606 62.300 -0.094 0.000 0.885 462 V CB 1.729 33.599 31.823 0.078 0.000 0.999 462 V HN 0.839 nan 8.190 nan 0.000 0.424 463 G N 4.002 112.775 108.800 -0.046 0.000 2.313 463 G HA2 0.111 4.070 3.960 -0.000 0.000 0.250 463 G HA3 0.111 4.070 3.960 -0.000 0.000 0.250 463 G C 0.559 175.454 174.900 -0.008 0.000 1.281 463 G CA 0.264 45.346 45.100 -0.030 0.000 0.917 463 G HN 1.008 nan 8.290 nan 0.000 0.501 464 K N 1.669 122.065 120.400 -0.006 0.000 2.103 464 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 464 K C 2.794 179.385 176.600 -0.016 0.000 1.048 464 K CA 1.889 58.175 56.287 -0.003 0.000 0.930 464 K CB -0.032 32.464 32.500 -0.007 0.000 0.716 464 K HN 0.613 nan 8.250 nan 0.000 0.444 465 S N 0.316 116.001 115.700 -0.025 0.000 2.368 465 S HA -0.135 4.334 4.470 -0.000 0.000 0.224 465 S C 1.883 176.468 174.600 -0.025 0.000 1.029 465 S CA 1.138 59.317 58.200 -0.035 0.000 0.988 465 S CB -0.177 63.001 63.200 -0.036 0.000 0.838 465 S HN 0.161 nan 8.310 nan 0.000 0.462 466 K N 1.203 121.594 120.400 -0.014 0.000 2.026 466 K HA 0.157 4.477 4.320 -0.000 0.000 0.208 466 K C 2.062 178.670 176.600 0.013 0.000 1.048 466 K CA 1.308 57.594 56.287 -0.002 0.000 0.929 466 K CB -0.616 31.883 32.500 -0.002 0.000 0.713 466 K HN 0.340 nan 8.250 nan 0.000 0.439 467 I N 0.801 121.382 120.570 0.019 0.000 2.127 467 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 467 I C 2.109 178.252 176.117 0.043 0.000 1.075 467 I CA 1.515 62.838 61.300 0.038 0.000 1.334 467 I CB -0.889 37.139 38.000 0.046 0.000 1.040 467 I HN 0.173 nan 8.210 nan 0.000 0.405 468 L N -0.109 121.122 121.223 0.014 0.000 2.079 468 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 468 L C 2.644 179.519 176.870 0.009 0.000 1.081 468 L CA 0.963 55.798 54.840 -0.009 0.000 0.752 468 L CB -0.633 41.367 42.059 -0.100 0.000 0.896 468 L HN 0.062 nan 8.230 nan 0.000 0.433 469 V N -0.007 119.909 119.914 0.003 0.000 2.358 469 V HA -0.186 3.933 4.120 -0.000 0.000 0.246 469 V C 2.624 178.751 176.094 0.055 0.000 1.047 469 V CA 1.894 64.203 62.300 0.015 0.000 1.035 469 V CB -1.115 30.708 31.823 0.000 0.000 0.658 469 V HN 0.570 nan 8.190 nan 0.000 0.452 470 G N 0.093 108.930 108.800 0.063 0.000 2.491 470 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 470 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 470 G C 0.897 175.882 174.900 0.142 0.000 1.180 470 G CA 0.691 45.845 45.100 0.090 0.000 0.774 470 G HN 0.448 nan 8.290 nan 0.000 0.562 474 F N 2.274 122.240 119.950 0.028 0.000 2.095 474 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 474 F C 1.754 177.563 175.800 0.014 0.000 1.104 474 F CA 1.852 59.859 58.000 0.013 0.000 1.232 474 F CB -0.092 38.911 39.000 0.004 0.000 0.987 474 F HN 0.093 nan 8.300 nan 0.000 0.475 475 I N 0.226 120.744 120.570 -0.087 0.000 2.208 475 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 475 I C 2.556 178.571 176.117 -0.170 0.000 1.097 475 I CA 1.617 62.809 61.300 -0.181 0.000 1.363 475 I CB -0.587 37.405 38.000 -0.012 0.000 1.051 475 I HN 0.121 nan 8.210 nan 0.000 0.413 476 K N 0.731 121.086 120.400 -0.075 0.000 2.063 476 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 476 K C 1.532 178.081 176.600 -0.085 0.000 1.048 476 K CA 1.837 58.097 56.287 -0.045 0.000 0.928 476 K CB -0.019 32.483 32.500 0.003 0.000 0.713 476 K HN 0.246 nan 8.250 nan 0.000 0.442 477 D N -0.411 119.913 120.400 -0.127 0.000 2.269 477 D HA -0.110 4.529 4.640 -0.000 0.000 0.208 477 D C 1.577 177.763 176.300 -0.190 0.000 0.963 477 D CA 1.115 55.040 54.000 -0.125 0.000 0.864 477 D CB 0.352 41.102 40.800 -0.083 0.000 0.936 477 D HN 0.265 nan 8.370 nan 0.000 0.505 478 V N -3.000 116.725 119.914 -0.315 0.000 3.612 478 V HA 0.492 4.611 4.120 -0.000 0.000 0.268 478 V C 0.952 176.928 176.094 -0.196 0.000 1.365 478 V CA -0.119 61.995 62.300 -0.310 0.000 1.044 478 V CB -0.278 31.209 31.823 -0.561 0.000 0.820 478 V HN 0.009 nan 8.190 nan 0.000 0.444 479 A N 1.439 124.160 122.820 -0.165 0.000 2.483 479 A HA 0.327 4.646 4.320 -0.000 0.000 0.238 479 A C 0.048 177.595 177.584 -0.063 0.000 1.070 479 A CA 0.067 52.047 52.037 -0.096 0.000 0.770 479 A CB -0.275 18.686 19.000 -0.066 0.000 1.008 479 A HN 0.498 nan 8.150 nan 0.000 0.497 480 D N 2.431 122.805 120.400 -0.043 0.000 2.414 480 D HA 0.172 4.812 4.640 -0.000 0.000 0.242 480 D C -1.379 174.911 176.300 -0.016 0.000 1.129 480 D CA -1.056 52.928 54.000 -0.028 0.000 0.885 480 D CB 0.769 41.556 40.800 -0.022 0.000 1.198 480 D HN 0.223 nan 8.370 nan 0.000 0.437 481 P HA -0.139 nan 4.420 nan 0.000 0.217 481 P C 1.094 178.395 177.300 0.002 0.000 1.148 481 P CA 1.559 64.658 63.100 -0.002 0.000 0.828 481 P CB 0.129 31.828 31.700 -0.001 0.000 0.783 482 T N -5.994 108.558 114.554 -0.003 0.000 3.086 482 T HA 0.148 4.497 4.350 -0.000 0.000 0.250 482 T C 0.861 175.558 174.700 -0.005 0.000 1.074 482 T CA -0.287 61.810 62.100 -0.004 0.000 0.988 482 T CB -0.649 68.214 68.868 -0.008 0.000 0.988 482 T HN -0.071 nan 8.240 nan 0.000 0.530 483 S N 1.603 117.301 115.700 -0.003 0.000 2.546 483 S HA 0.215 4.684 4.470 -0.000 0.000 0.290 483 S C -0.229 174.377 174.600 0.009 0.000 1.290 483 S CA -0.151 58.048 58.200 -0.001 0.000 1.069 483 S CB -0.014 63.183 63.200 -0.005 0.000 0.846 483 S HN 0.480 nan 8.310 nan 0.000 0.495 484 K N 4.142 124.547 120.400 0.008 0.000 2.316 484 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 484 K C -0.949 175.675 176.600 0.040 0.000 0.934 484 K CA -0.585 55.710 56.287 0.014 0.000 0.802 484 K CB 1.645 34.130 32.500 -0.025 0.000 1.171 484 K HN 0.570 nan 8.250 nan 0.000 0.426 485 I N 3.319 123.937 120.570 0.081 0.000 2.354 485 I HA 0.172 4.342 4.170 -0.000 0.000 0.286 485 I C -0.528 175.722 176.117 0.222 0.000 1.007 485 I CA -0.405 60.974 61.300 0.132 0.000 1.167 485 I CB 0.591 38.673 38.000 0.138 0.000 1.320 485 I HN 0.746 nan 8.210 nan 0.000 0.458 489 N N -0.086 118.699 118.700 0.142 0.000 2.497 489 N HA 0.064 4.804 4.740 -0.000 0.000 0.271 489 N C 0.879 176.458 175.510 0.115 0.000 1.142 489 N CA 0.429 53.538 53.050 0.100 0.000 0.965 489 N CB 1.044 39.591 38.487 0.100 0.000 1.077 489 N HN 0.424 nan 8.380 nan 0.000 0.462 490 T N 3.087 117.688 114.554 0.079 0.000 2.580 490 T HA -0.202 4.148 4.350 -0.000 0.000 0.265 490 T C 1.365 176.112 174.700 0.078 0.000 1.063 490 T CA 1.403 63.546 62.100 0.073 0.000 1.170 490 T CB -0.208 68.682 68.868 0.037 0.000 0.863 490 T HN 0.561 nan 8.240 nan 0.000 0.418 491 K N 1.113 121.550 120.400 0.062 0.000 2.113 491 K HA -0.110 4.209 4.320 -0.000 0.000 0.208 491 K C 2.626 179.286 176.600 0.100 0.000 1.047 491 K CA 1.334 57.658 56.287 0.062 0.000 0.928 491 K CB -0.362 32.166 32.500 0.047 0.000 0.716 491 K HN 0.339 nan 8.250 nan 0.000 0.446 492 A N 1.656 124.559 122.820 0.137 0.000 1.855 492 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 492 A C 1.319 179.049 177.584 0.242 0.000 1.191 492 A CA 0.527 52.693 52.037 0.216 0.000 0.613 492 A CB -0.512 18.638 19.000 0.250 0.000 0.829 492 A HN 0.199 nan 8.150 nan 0.000 0.442 496 H N 1.988 120.769 119.070 -0.482 0.000 2.293 496 H HA 0.067 4.623 4.556 -0.000 0.000 0.300 496 H C 1.507 176.598 175.328 -0.394 0.000 1.082 496 H CA 1.594 57.235 56.048 -0.678 0.000 1.308 496 H CB 0.095 29.526 29.762 -0.553 0.000 1.375 496 H HN 0.127 nan 8.280 nan 0.000 0.495 497 K N 0.129 120.481 120.400 -0.080 0.000 2.063 497 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 497 K C 2.182 178.714 176.600 -0.114 0.000 1.048 497 K CA 1.569 57.809 56.287 -0.079 0.000 0.928 497 K CB -0.175 32.305 32.500 -0.034 0.000 0.713 497 K HN 0.216 nan 8.250 nan 0.000 0.442 498 I N 1.122 121.626 120.570 -0.110 0.000 2.163 498 I HA -0.304 3.865 4.170 -0.000 0.000 0.243 498 I C 2.535 178.579 176.117 -0.120 0.000 1.085 498 I CA 1.284 62.527 61.300 -0.095 0.000 1.347 498 I CB -0.416 37.547 38.000 -0.061 0.000 1.044 498 I HN 0.169 nan 8.210 nan 0.000 0.408 499 A N 0.605 123.299 122.820 -0.210 0.000 1.930 499 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 499 A C 2.541 180.043 177.584 -0.136 0.000 1.175 499 A CA 1.697 53.618 52.037 -0.192 0.000 0.627 499 A CB -0.769 18.001 19.000 -0.384 0.000 0.815 499 A HN 0.431 nan 8.150 nan 0.000 0.443 500 A N 0.078 122.805 122.820 -0.155 0.000 1.877 500 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 500 A C 2.129 179.669 177.584 -0.073 0.000 1.186 500 A CA 1.556 53.536 52.037 -0.096 0.000 0.620 500 A CB -0.595 18.352 19.000 -0.088 0.000 0.822 500 A HN 0.486 nan 8.150 nan 0.000 0.443 501 I N -0.598 119.924 120.570 -0.081 0.000 2.179 501 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 501 I C 2.760 178.846 176.117 -0.052 0.000 1.088 501 I CA 1.560 62.819 61.300 -0.069 0.000 1.357 501 I CB -0.438 37.514 38.000 -0.081 0.000 1.051 501 I HN 0.441 nan 8.210 nan 0.000 0.409 502 Q N 0.390 120.161 119.800 -0.049 0.000 2.226 502 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 502 Q C 2.156 178.140 176.000 -0.027 0.000 0.975 502 Q CA 1.306 57.089 55.803 -0.033 0.000 0.866 502 Q CB -0.089 28.633 28.738 -0.027 0.000 0.915 502 Q HN 0.387 nan 8.270 nan 0.000 0.440 503 K N 0.742 121.124 120.400 -0.030 0.000 2.025 503 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 503 K C 1.934 178.520 176.600 -0.022 0.000 1.049 503 K CA 0.851 57.125 56.287 -0.021 0.000 0.933 503 K CB 0.005 32.493 32.500 -0.020 0.000 0.714 503 K HN 0.111 nan 8.250 nan 0.000 0.438 504 L N 0.949 122.155 121.223 -0.029 0.000 2.012 504 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 504 L C 2.303 179.158 176.870 -0.025 0.000 1.073 504 L CA 1.573 56.396 54.840 -0.027 0.000 0.748 504 L CB -0.531 41.507 42.059 -0.034 0.000 0.891 504 L HN 0.261 nan 8.230 nan 0.000 0.431 505 E N 0.040 120.224 120.200 -0.027 0.000 2.070 505 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 505 E C 2.384 178.972 176.600 -0.020 0.000 1.004 505 E CA 1.345 57.730 56.400 -0.024 0.000 0.805 505 E CB -0.188 29.497 29.700 -0.025 0.000 0.744 505 E HN 0.425 nan 8.360 nan 0.000 0.451 506 R N 0.514 121.004 120.500 -0.018 0.000 2.115 506 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 506 R C 2.193 178.485 176.300 -0.013 0.000 1.111 506 R CA 1.401 57.493 56.100 -0.014 0.000 0.976 506 R CB -0.083 30.210 30.300 -0.012 0.000 0.870 506 R HN 0.123 nan 8.270 nan 0.000 0.445 507 S N 0.603 116.295 115.700 -0.014 0.000 2.622 507 S HA 0.076 4.546 4.470 -0.000 0.000 0.236 507 S C -0.044 174.548 174.600 -0.013 0.000 0.956 507 S CA -0.545 57.648 58.200 -0.012 0.000 0.971 507 S CB -0.117 63.077 63.200 -0.011 0.000 0.782 507 S HN 0.219 nan 8.310 nan 0.000 0.468 508 N N 1.975 120.666 118.700 -0.015 0.000 2.688 508 N HA -0.170 4.570 4.740 -0.000 0.000 0.258 508 N C -0.251 175.250 175.510 -0.016 0.000 1.016 508 N CA 0.745 53.786 53.050 -0.016 0.000 0.747 508 N CB -1.366 37.112 38.487 -0.014 0.000 0.895 508 N HN 0.580 nan 8.380 nan 0.000 0.543 509 N N -0.701 117.988 118.700 -0.018 0.000 2.118 509 N HA 0.050 4.789 4.740 -0.000 0.000 0.226 509 N C -0.465 175.033 175.510 -0.021 0.000 1.305 509 N CA -0.037 53.003 53.050 -0.017 0.000 0.890 509 N CB 0.922 39.399 38.487 -0.016 0.000 1.118 509 N HN 0.214 nan 8.380 nan 0.000 0.511 510 V N 2.079 121.979 119.914 -0.023 0.000 2.488 510 V HA 0.581 4.700 4.120 -0.000 0.000 0.277 510 V C -0.612 175.467 176.094 -0.025 0.000 1.046 510 V CA -0.177 62.106 62.300 -0.027 0.000 0.986 510 V CB 0.289 32.093 31.823 -0.031 0.000 0.989 510 V HN 0.498 nan 8.190 nan 0.000 0.475 511 N N 3.145 121.830 118.700 -0.026 0.000 3.277 511 N HA 0.374 5.113 4.740 -0.000 0.000 0.278 511 N C 0.133 175.628 175.510 -0.025 0.000 1.544 511 N CA -0.295 52.741 53.050 -0.022 0.000 0.869 511 N CB 0.603 39.079 38.487 -0.017 0.000 1.584 511 N HN 0.339 nan 8.380 nan 0.000 0.564 512 D N 0.109 120.497 120.400 -0.020 0.000 2.097 512 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 512 D C 0.882 177.168 176.300 -0.024 0.000 0.989 512 D CA 1.575 55.562 54.000 -0.022 0.000 0.827 512 D CB 0.098 40.890 40.800 -0.014 0.000 0.966 512 D HN 0.668 nan 8.370 nan 0.000 0.456 513 E N 0.206 120.394 120.200 -0.020 0.000 2.077 513 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 513 E C 2.127 178.712 176.600 -0.024 0.000 0.989 513 E CA 1.040 57.428 56.400 -0.019 0.000 0.800 513 E CB -0.103 29.588 29.700 -0.014 0.000 0.746 513 E HN 0.082 nan 8.360 nan 0.000 0.452 514 T N 1.016 115.555 114.554 -0.025 0.000 2.746 514 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 514 T C 1.823 176.498 174.700 -0.041 0.000 1.039 514 T CA 0.785 62.867 62.100 -0.029 0.000 1.142 514 T CB -0.098 68.754 68.868 -0.027 0.000 0.866 514 T HN 0.057 nan 8.240 nan 0.000 0.444 515 L N 0.429 121.623 121.223 -0.049 0.000 2.156 515 L HA -0.012 4.327 4.340 -0.000 0.000 0.208 515 L C 2.639 179.461 176.870 -0.080 0.000 1.095 515 L CA 1.147 55.944 54.840 -0.072 0.000 0.770 515 L CB -0.353 41.660 42.059 -0.076 0.000 0.914 515 L HN 0.243 nan 8.230 nan 0.000 0.439 516 E N -0.027 120.139 120.200 -0.056 0.000 2.106 516 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 516 E C 2.223 178.799 176.600 -0.040 0.000 0.984 516 E CA 1.221 57.593 56.400 -0.046 0.000 0.806 516 E CB 0.098 29.781 29.700 -0.028 0.000 0.750 516 E HN 0.235 nan 8.360 nan 0.000 0.458 517 S N -0.672 115.006 115.700 -0.037 0.000 2.365 517 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 517 S C 1.940 176.519 174.600 -0.035 0.000 1.039 517 S CA 1.354 59.536 58.200 -0.030 0.000 1.033 517 S CB -0.313 62.872 63.200 -0.025 0.000 0.887 517 S HN 0.163 nan 8.310 nan 0.000 0.447 518 V N 2.104 121.985 119.914 -0.055 0.000 2.307 518 V HA -0.120 3.999 4.120 -0.000 0.000 0.245 518 V C 2.196 178.244 176.094 -0.077 0.000 1.045 518 V CA 1.433 63.693 62.300 -0.066 0.000 1.024 518 V CB -0.795 30.970 31.823 -0.096 0.000 0.651 518 V HN 0.419 nan 8.190 nan 0.000 0.449 519 L N 1.116 122.264 121.223 -0.126 0.000 2.042 519 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 519 L C 2.430 179.332 176.870 0.053 0.000 1.076 519 L CA 2.066 56.828 54.840 -0.129 0.000 0.749 519 L CB -0.809 41.153 42.059 -0.162 0.000 0.893 519 L HN 0.570 nan 8.230 nan 0.000 0.432 520 S N -1.819 113.892 115.700 0.019 0.000 2.650 520 S HA 0.007 4.476 4.470 -0.000 0.000 0.219 520 S C 0.835 175.436 174.600 0.001 0.000 0.960 520 S CA -0.177 58.036 58.200 0.022 0.000 0.925 520 S CB -0.141 63.058 63.200 -0.002 0.000 0.775 520 S HN 0.303 nan 8.310 nan 0.000 0.525 521 S N 0.957 116.663 115.700 0.010 0.000 2.508 521 S HA 0.463 4.933 4.470 -0.000 0.000 0.284 521 S C 0.493 175.106 174.600 0.022 0.000 1.192 521 S CA -0.794 57.406 58.200 -0.001 0.000 1.070 521 S CB 0.741 63.949 63.200 0.013 0.000 1.004 521 S HN 0.196 nan 8.310 nan 0.000 0.493 522 K N 2.933 123.319 120.400 -0.023 0.000 2.372 522 K HA 0.239 4.559 4.320 -0.000 0.000 0.200 522 K C 0.991 177.710 176.600 0.198 0.000 1.022 522 K CA 0.560 56.880 56.287 0.055 0.000 1.125 522 K CB -0.002 32.436 32.500 -0.104 0.000 0.855 522 K HN 1.130 nan 8.250 nan 0.000 0.524 523 G N 2.651 111.524 108.800 0.123 0.000 2.324 523 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.292 523 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.292 523 G C 0.301 175.389 174.900 0.313 0.000 1.079 523 G CA 0.393 45.601 45.100 0.180 0.000 1.026 523 G HN 0.302 nan 8.290 nan 0.000 0.506 524 E N -0.229 120.033 120.200 0.102 0.000 2.216 524 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 524 E C 1.386 178.086 176.600 0.166 0.000 0.988 524 E CA 0.616 57.056 56.400 0.067 0.000 0.834 524 E CB 0.127 29.678 29.700 -0.248 0.000 0.772 524 E HN 0.709 nan 8.360 nan 0.000 0.479 525 N N 1.470 120.250 118.700 0.133 0.000 2.605 525 N HA -0.031 4.709 4.740 -0.000 0.000 0.258 525 N C 0.528 176.161 175.510 0.204 0.000 1.156 525 N CA -0.356 52.777 53.050 0.138 0.000 1.008 525 N CB 0.217 38.765 38.487 0.101 0.000 1.354 525 N HN -0.017 nan 8.380 nan 0.000 0.509 526 L N 1.721 123.069 121.223 0.208 0.000 2.042 526 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 526 L C 2.226 179.234 176.870 0.231 0.000 1.076 526 L CA 1.335 56.318 54.840 0.239 0.000 0.749 526 L CB -1.501 40.659 42.059 0.169 0.000 0.893 526 L HN 0.531 nan 8.230 nan 0.000 0.432 527 S N -0.427 115.370 115.700 0.161 0.000 2.370 527 S HA -0.253 4.217 4.470 -0.000 0.000 0.226 527 S C 1.908 176.592 174.600 0.141 0.000 1.033 527 S CA 1.651 59.929 58.200 0.131 0.000 1.011 527 S CB -0.128 63.127 63.200 0.092 0.000 0.852 527 S HN 0.511 nan 8.310 nan 0.000 0.457 528 E N -0.207 120.082 120.200 0.148 0.000 2.051 528 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 528 E C 1.927 178.644 176.600 0.195 0.000 0.991 528 E CA 1.116 57.602 56.400 0.142 0.000 0.799 528 E CB -0.327 29.447 29.700 0.122 0.000 0.748 528 E HN 0.627 nan 8.360 nan 0.000 0.449 529 Y N 0.605 120.975 120.300 0.117 0.000 2.081 529 Y HA -0.226 4.324 4.550 -0.000 0.000 0.280 529 Y C 1.893 177.936 175.900 0.237 0.000 1.163 529 Y CA 1.465 59.647 58.100 0.136 0.000 1.135 529 Y CB -0.041 38.430 38.460 0.017 0.000 0.970 529 Y HN 0.148 nan 8.280 nan 0.000 0.498 530 L N 0.444 121.865 121.223 0.330 0.000 2.622 530 L HA -0.095 4.245 4.340 -0.000 0.000 0.233 530 L C 2.521 179.467 176.870 0.128 0.000 1.156 530 L CA 1.711 56.690 54.840 0.232 0.000 0.866 530 L CB -1.949 40.237 42.059 0.211 0.000 0.980 530 L HN 0.451 nan 8.230 nan 0.000 0.448 531 S N -1.407 114.365 115.700 0.120 0.000 2.402 531 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 531 S C 1.155 175.783 174.600 0.046 0.000 1.021 531 S CA 0.109 58.352 58.200 0.072 0.000 0.974 531 S CB -0.536 62.709 63.200 0.073 0.000 0.800 531 S HN 0.378 nan 8.310 nan 0.000 0.484 532 Y N 0.000 120.245 120.300 -0.091 0.000 2.660 532 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 532 Y CA 0.000 57.977 58.100 -0.206 0.000 1.940 532 Y CB 0.000 38.188 38.460 -0.454 0.000 1.050 532 Y HN 0.000 nan 8.280 nan 0.000 0.758