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 2jj3_1_B DATA FIRST_RESID 260 DATA SEQUENCE LDALSPEQLV LTLLEAEPPH VLISRPXXXX XXASMMMSLT KLADKELVHM DATA SEQUENCE ISWAKKIPGF VELSLFDQVR LLESCWMEVL MMGLMWRSID HPGKLIFAPD DATA SEQUENCE LVLDRDEGKC VEGILEIFDM LLATTSRFRE LKLQHKEYLC VKAMILLNSS DATA SEQUENCE MYPLVXXXXX XXSSRKLAHL LNAVTDALVW VIAKSGISSQ QQSMRLANLL DATA SEQUENCE MLLSHVRHAS NKGMEHLLNM KXXNVVPVYD LLLEMLNAHV LR 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 260 L HA 0.000 nan 4.340 nan 0.000 0.249 260 L C 0.000 176.876 176.870 0.009 0.000 1.165 260 L CA 0.000 54.863 54.840 0.039 0.000 0.813 260 L CB 0.000 42.076 42.059 0.029 0.000 0.961 261 D N 1.848 122.241 120.400 -0.012 0.000 2.178 261 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 261 D C 1.824 178.096 176.300 -0.047 0.000 0.980 261 D CA 1.760 55.739 54.000 -0.035 0.000 0.842 261 D CB 0.448 41.227 40.800 -0.034 0.000 0.948 261 D HN 0.551 nan 8.370 nan 0.000 0.472 262 A N 0.205 123.006 122.820 -0.032 0.000 2.172 262 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 262 A C 2.224 179.780 177.584 -0.047 0.000 1.154 262 A CA 0.491 52.506 52.037 -0.036 0.000 0.701 262 A CB -0.322 18.665 19.000 -0.022 0.000 0.789 262 A HN 0.347 nan 8.150 nan 0.000 0.465 263 L N -0.094 121.102 121.223 -0.044 0.000 2.640 263 L HA 0.116 4.456 4.340 -0.000 0.000 0.230 263 L C 0.277 177.087 176.870 -0.100 0.000 1.123 263 L CA -0.365 54.439 54.840 -0.059 0.000 0.900 263 L CB 0.171 42.209 42.059 -0.035 0.000 1.146 263 L HN 0.112 nan 8.230 nan 0.000 0.484 264 S N 1.112 116.740 115.700 -0.119 0.000 2.549 264 S HA 0.050 4.520 4.470 -0.000 0.000 0.286 264 S C -1.347 173.088 174.600 -0.275 0.000 1.314 264 S CA -0.964 57.124 58.200 -0.186 0.000 1.062 264 S CB 0.933 64.024 63.200 -0.182 0.000 0.865 264 S HN -0.002 nan 8.310 nan 0.000 0.498 265 P HA -0.257 nan 4.420 nan 0.000 0.221 265 P C 1.379 178.257 177.300 -0.702 0.000 1.160 265 P CA 1.425 64.185 63.100 -0.567 0.000 0.933 265 P CB 0.183 31.277 31.700 -1.010 0.000 0.793 266 E N -1.137 118.495 120.200 -0.947 0.000 2.047 266 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 266 E C 2.232 178.703 176.600 -0.215 0.000 0.987 266 E CA 1.078 57.127 56.400 -0.585 0.000 0.799 266 E CB -0.269 29.160 29.700 -0.453 0.000 0.752 266 E HN 0.274 nan 8.360 nan 0.000 0.449 267 Q N 0.242 119.925 119.800 -0.195 0.000 2.084 267 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 267 Q C 2.402 178.354 176.000 -0.079 0.000 0.978 267 Q CA 0.911 56.651 55.803 -0.105 0.000 0.844 267 Q CB -0.551 28.130 28.738 -0.095 0.000 0.898 267 Q HN 0.283 nan 8.270 nan 0.000 0.426 268 L N 1.221 122.384 121.223 -0.100 0.000 2.013 268 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 268 L C 2.335 179.187 176.870 -0.029 0.000 1.073 268 L CA 1.416 56.216 54.840 -0.067 0.000 0.753 268 L CB -0.665 41.347 42.059 -0.077 0.000 0.890 268 L HN -0.018 nan 8.230 nan 0.000 0.432 269 V N -0.526 119.387 119.914 -0.002 0.000 2.343 269 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 269 V C 2.551 178.666 176.094 0.035 0.000 1.051 269 V CA 1.948 64.279 62.300 0.052 0.000 1.036 269 V CB -0.497 31.418 31.823 0.152 0.000 0.654 269 V HN 0.437 nan 8.190 nan 0.000 0.451 270 L N -0.485 120.751 121.223 0.021 0.000 2.093 270 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 270 L C 2.592 179.466 176.870 0.006 0.000 1.085 270 L CA 1.858 56.706 54.840 0.014 0.000 0.755 270 L CB -0.925 41.138 42.059 0.006 0.000 0.904 270 L HN 0.355 nan 8.230 nan 0.000 0.435 271 T N 0.177 114.727 114.554 -0.006 0.000 2.821 271 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 271 T C 1.994 176.694 174.700 -0.000 0.000 1.046 271 T CA 0.999 63.093 62.100 -0.011 0.000 1.139 271 T CB -0.141 68.709 68.868 -0.030 0.000 0.871 271 T HN 0.184 nan 8.240 nan 0.000 0.454 272 L N 0.496 121.722 121.223 0.005 0.000 2.083 272 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 272 L C 2.429 179.352 176.870 0.089 0.000 1.083 272 L CA 0.680 55.544 54.840 0.041 0.000 0.752 272 L CB -0.577 41.504 42.059 0.036 0.000 0.899 272 L HN 0.239 nan 8.230 nan 0.000 0.433 273 L N 0.048 121.306 121.223 0.058 0.000 1.970 273 L HA -0.232 4.107 4.340 -0.000 0.000 0.212 273 L C 2.526 179.435 176.870 0.064 0.000 1.071 273 L CA 1.923 56.797 54.840 0.056 0.000 0.751 273 L CB -0.716 41.349 42.059 0.011 0.000 0.889 273 L HN 0.182 nan 8.230 nan 0.000 0.432 274 E N -0.007 120.220 120.200 0.045 0.000 2.265 274 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 274 E C 2.072 178.712 176.600 0.066 0.000 0.996 274 E CA 1.116 57.542 56.400 0.043 0.000 0.832 274 E CB -0.407 29.309 29.700 0.026 0.000 0.756 274 E HN 0.674 nan 8.360 nan 0.000 0.491 275 A N 1.117 123.993 122.820 0.093 0.000 2.167 275 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 275 A C 0.949 178.700 177.584 0.279 0.000 1.151 275 A CA 0.091 52.217 52.037 0.148 0.000 0.735 275 A CB -0.016 19.037 19.000 0.087 0.000 0.802 275 A HN -0.030 nan 8.150 nan 0.000 0.467 276 E N 1.133 121.456 120.200 0.206 0.000 2.534 276 E HA 0.078 4.428 4.350 -0.000 0.000 0.264 276 E C -2.243 174.391 176.600 0.057 0.000 0.981 276 E CA -0.933 55.545 56.400 0.129 0.000 0.948 276 E CB -0.068 29.690 29.700 0.097 0.000 0.934 276 E HN 0.244 nan 8.360 nan 0.000 0.459 277 P HA 0.118 nan 4.420 nan 0.000 0.272 277 P C -2.151 175.047 177.300 -0.170 0.000 1.223 277 P CA -0.785 62.269 63.100 -0.077 0.000 0.784 277 P CB -0.036 31.605 31.700 -0.098 0.000 0.923 278 P HA 0.192 nan 4.420 nan 0.000 0.276 278 P C -0.537 176.613 177.300 -0.250 0.000 1.261 278 P CA -0.283 62.663 63.100 -0.258 0.000 0.800 278 P CB 0.517 32.046 31.700 -0.285 0.000 1.066 279 H N -1.333 117.679 119.070 -0.097 0.000 2.790 279 H HA 0.229 4.785 4.556 -0.000 0.000 0.358 279 H C -0.195 175.095 175.328 -0.062 0.000 1.103 279 H CA 0.069 56.082 56.048 -0.058 0.000 1.426 279 H CB 0.416 30.159 29.762 -0.032 0.000 1.424 279 H HN -0.016 nan 8.280 nan 0.000 0.599 280 V N 5.367 125.351 119.914 0.117 0.000 2.378 280 V HA 0.152 4.272 4.120 -0.000 0.000 0.288 280 V C -0.232 175.920 176.094 0.096 0.000 1.016 280 V CA -0.612 61.748 62.300 0.099 0.000 0.840 280 V CB 1.135 33.028 31.823 0.117 0.000 0.994 280 V HN 0.525 nan 8.190 nan 0.000 0.431 281 L N 5.461 126.731 121.223 0.078 0.000 2.255 281 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 281 L C 1.364 178.265 176.870 0.052 0.000 1.046 281 L CA -0.191 54.681 54.840 0.053 0.000 0.816 281 L CB 1.527 43.607 42.059 0.034 0.000 1.197 281 L HN 0.674 nan 8.230 nan 0.000 0.427 282 I N 1.775 122.374 120.570 0.047 0.000 2.361 282 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 282 I C 0.779 176.913 176.117 0.027 0.000 1.133 282 I CA 0.724 62.047 61.300 0.039 0.000 1.413 282 I CB 0.300 38.319 38.000 0.032 0.000 1.073 282 I HN 0.872 nan 8.210 nan 0.000 0.424 283 S N 0.973 116.686 115.700 0.022 0.000 3.477 283 S HA -0.203 4.267 4.470 -0.000 0.000 0.426 283 S C 0.153 174.759 174.600 0.011 0.000 0.874 283 S CA 0.569 58.778 58.200 0.015 0.000 1.341 283 S CB -1.695 61.516 63.200 0.018 0.000 0.917 283 S HN 0.740 nan 8.310 nan 0.000 0.607 284 R N 1.378 121.883 120.500 0.008 0.000 2.234 284 R HA 0.650 4.989 4.340 -0.000 0.000 0.324 284 R C -0.901 175.401 176.300 0.003 0.000 1.054 284 R CA -1.255 54.848 56.100 0.005 0.000 0.912 284 R CB -0.984 29.318 30.300 0.002 0.000 1.030 284 R HN 0.441 nan 8.270 nan 0.000 0.455 293 S N 0.549 116.246 115.700 -0.004 0.000 2.348 293 S HA -0.075 4.395 4.470 -0.000 0.000 0.219 293 S C 2.148 176.738 174.600 -0.016 0.000 1.033 293 S CA 1.745 59.941 58.200 -0.007 0.000 0.974 293 S CB -0.669 62.528 63.200 -0.006 0.000 0.868 293 S HN 0.699 nan 8.310 nan 0.000 0.459 294 M N 0.490 120.077 119.600 -0.021 0.000 2.108 294 M HA -0.083 4.396 4.480 -0.000 0.000 0.261 294 M C 1.809 178.078 176.300 -0.053 0.000 1.066 294 M CA 1.751 57.027 55.300 -0.039 0.000 1.107 294 M CB -0.322 32.257 32.600 -0.036 0.000 1.356 294 M HN 0.259 nan 8.290 nan 0.000 0.406 295 M N -0.386 119.196 119.600 -0.030 0.000 2.394 295 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 295 M C 2.049 178.347 176.300 -0.004 0.000 1.073 295 M CA 1.231 56.523 55.300 -0.014 0.000 1.111 295 M CB -1.276 31.337 32.600 0.021 0.000 1.401 295 M HN 0.480 nan 8.290 nan 0.000 0.448 296 M N -0.039 119.557 119.600 -0.006 0.000 2.236 296 M HA 0.012 4.492 4.480 -0.000 0.000 0.266 296 M C 2.060 178.356 176.300 -0.008 0.000 1.070 296 M CA 1.576 56.876 55.300 -0.000 0.000 1.137 296 M CB -0.442 32.158 32.600 0.000 0.000 1.378 296 M HN 0.078 nan 8.290 nan 0.000 0.426 297 S N 0.732 116.417 115.700 -0.024 0.000 2.338 297 S HA -0.070 4.400 4.470 -0.000 0.000 0.218 297 S C 1.881 176.453 174.600 -0.045 0.000 1.032 297 S CA 1.655 59.836 58.200 -0.033 0.000 0.999 297 S CB -0.706 62.464 63.200 -0.049 0.000 0.905 297 S HN 0.552 nan 8.310 nan 0.000 0.439 298 L N 1.417 122.585 121.223 -0.092 0.000 1.990 298 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 298 L C 3.031 179.899 176.870 -0.003 0.000 1.072 298 L CA 1.823 56.596 54.840 -0.111 0.000 0.755 298 L CB -1.635 40.324 42.059 -0.168 0.000 0.889 298 L HN 0.515 nan 8.230 nan 0.000 0.432 299 T N -2.550 112.014 114.554 0.017 0.000 2.788 299 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 299 T C 1.837 176.559 174.700 0.036 0.000 1.044 299 T CA 1.510 63.639 62.100 0.049 0.000 1.139 299 T CB -0.255 68.642 68.868 0.049 0.000 0.867 299 T HN 0.267 nan 8.240 nan 0.000 0.454 300 K N 0.129 120.541 120.400 0.021 0.000 2.217 300 K HA 0.081 4.401 4.320 -0.000 0.000 0.202 300 K C 2.207 178.825 176.600 0.030 0.000 1.051 300 K CA 0.609 56.907 56.287 0.018 0.000 0.952 300 K CB -0.215 32.293 32.500 0.013 0.000 0.736 300 K HN 0.314 nan 8.250 nan 0.000 0.453 301 L N 1.048 122.294 121.223 0.039 0.000 2.005 301 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 301 L C 2.196 179.119 176.870 0.089 0.000 1.072 301 L CA 2.051 56.931 54.840 0.067 0.000 0.744 301 L CB -0.830 41.273 42.059 0.073 0.000 0.895 301 L HN 0.156 nan 8.230 nan 0.000 0.433 302 A N -0.509 122.373 122.820 0.102 0.000 1.892 302 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 302 A C 2.110 179.728 177.584 0.057 0.000 1.188 302 A CA 2.163 54.280 52.037 0.134 0.000 0.631 302 A CB -1.285 17.835 19.000 0.200 0.000 0.822 302 A HN 0.623 nan 8.150 nan 0.000 0.447 303 D N -0.741 119.666 120.400 0.012 0.000 2.133 303 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 303 D C 1.946 178.225 176.300 -0.035 0.000 0.997 303 D CA 1.868 55.842 54.000 -0.044 0.000 0.840 303 D CB -0.112 40.664 40.800 -0.040 0.000 0.947 303 D HN 0.504 nan 8.370 nan 0.000 0.452 304 K N -0.190 120.214 120.400 0.007 0.000 2.097 304 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 304 K C 2.217 178.849 176.600 0.054 0.000 1.050 304 K CA 1.103 57.401 56.287 0.019 0.000 0.938 304 K CB -0.029 32.514 32.500 0.071 0.000 0.718 304 K HN 0.326 nan 8.250 nan 0.000 0.442 305 E N 0.906 121.166 120.200 0.101 0.000 2.106 305 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 305 E C 2.049 178.701 176.600 0.088 0.000 0.984 305 E CA 0.698 57.185 56.400 0.145 0.000 0.806 305 E CB -0.061 29.720 29.700 0.135 0.000 0.750 305 E HN 0.237 nan 8.360 nan 0.000 0.458 306 L N 0.785 122.025 121.223 0.027 0.000 2.079 306 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 306 L C 2.472 179.309 176.870 -0.055 0.000 1.081 306 L CA 0.766 55.594 54.840 -0.019 0.000 0.752 306 L CB -0.463 41.518 42.059 -0.131 0.000 0.896 306 L HN 0.068 nan 8.230 nan 0.000 0.433 307 V N -0.549 119.291 119.914 -0.122 0.000 2.261 307 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 307 V C 2.203 178.188 176.094 -0.182 0.000 1.047 307 V CA 2.083 64.263 62.300 -0.200 0.000 1.015 307 V CB -0.804 30.821 31.823 -0.331 0.000 0.642 307 V HN 0.491 nan 8.190 nan 0.000 0.446 308 H N -1.370 117.712 119.070 0.020 0.000 2.491 308 H HA -0.051 4.505 4.556 -0.000 0.000 0.290 308 H C 2.142 177.516 175.328 0.077 0.000 1.050 308 H CA 1.436 57.508 56.048 0.040 0.000 1.309 308 H CB -0.041 29.738 29.762 0.029 0.000 1.392 308 H HN 0.294 nan 8.280 nan 0.000 0.554 309 M N 0.340 120.036 119.600 0.159 0.000 2.175 309 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 309 M C 1.323 177.754 176.300 0.218 0.000 1.063 309 M CA 1.273 56.690 55.300 0.196 0.000 1.119 309 M CB 0.183 32.868 32.600 0.142 0.000 1.377 309 M HN 0.253 nan 8.290 nan 0.000 0.415 310 I N 0.083 120.694 120.570 0.068 0.000 2.226 310 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 310 I C 2.351 178.436 176.117 -0.054 0.000 1.100 310 I CA 1.316 62.588 61.300 -0.047 0.000 1.374 310 I CB -1.741 36.189 38.000 -0.118 0.000 1.057 310 I HN 0.286 nan 8.210 nan 0.000 0.413 311 S N 0.130 115.845 115.700 0.025 0.000 2.368 311 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 311 S C 1.664 176.303 174.600 0.065 0.000 1.030 311 S CA 1.382 59.609 58.200 0.044 0.000 0.999 311 S CB -0.598 62.665 63.200 0.106 0.000 0.844 311 S HN 0.643 nan 8.310 nan 0.000 0.459 312 W N 2.779 124.040 121.300 -0.065 0.000 2.354 312 W HA -0.149 4.511 4.660 -0.000 0.000 0.315 312 W C 2.460 178.876 176.519 -0.172 0.000 1.206 312 W CA 1.390 58.682 57.345 -0.088 0.000 1.290 312 W CB -0.888 28.530 29.460 -0.070 0.000 1.152 312 W HN 0.225 nan 8.180 nan 0.000 0.489 313 A N 0.870 123.389 122.820 -0.501 0.000 1.917 313 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 313 A C 1.982 179.049 177.584 -0.861 0.000 1.182 313 A CA 2.209 53.582 52.037 -1.107 0.000 0.633 313 A CB -0.887 17.484 19.000 -1.049 0.000 0.819 313 A HN 0.440 nan 8.150 nan 0.000 0.448 314 K N -0.481 119.698 120.400 -0.367 0.000 2.360 314 K HA -0.099 4.220 4.320 -0.000 0.000 0.201 314 K C 1.576 178.139 176.600 -0.062 0.000 1.046 314 K CA 1.333 57.601 56.287 -0.031 0.000 0.945 314 K CB -0.096 32.410 32.500 0.011 0.000 0.750 314 K HN 0.453 nan 8.250 nan 0.000 0.464 315 K N 0.461 120.747 120.400 -0.190 0.000 2.400 315 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 315 K C 0.356 176.839 176.600 -0.195 0.000 1.033 315 K CA 0.059 56.257 56.287 -0.148 0.000 1.021 315 K CB 0.304 32.735 32.500 -0.115 0.000 0.808 315 K HN 0.063 nan 8.250 nan 0.000 0.505 316 I N 3.569 123.946 120.570 -0.322 0.000 2.505 316 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 316 I C -2.252 173.813 176.117 -0.086 0.000 1.104 316 I CA -2.207 58.928 61.300 -0.276 0.000 1.387 316 I CB 0.314 38.056 38.000 -0.431 0.000 1.404 316 I HN -0.243 nan 8.210 nan 0.000 0.528 317 P HA -0.059 nan 4.420 nan 0.000 0.258 317 P C 0.891 178.203 177.300 0.020 0.000 1.172 317 P CA 0.967 64.058 63.100 -0.016 0.000 0.762 317 P CB 0.392 32.076 31.700 -0.027 0.000 0.764 318 G N 2.997 111.819 108.800 0.037 0.000 2.268 318 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.240 318 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.240 318 G C 0.870 175.802 174.900 0.053 0.000 1.010 318 G CA 0.206 45.332 45.100 0.043 0.000 0.618 318 G HN 0.489 nan 8.290 nan 0.000 0.516 319 F N 1.752 121.669 119.950 -0.056 0.000 2.095 319 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 319 F C 2.577 178.370 175.800 -0.012 0.000 1.104 319 F CA 2.613 60.581 58.000 -0.053 0.000 1.232 319 F CB -0.413 38.519 39.000 -0.115 0.000 0.987 319 F HN 0.105 nan 8.300 nan 0.000 0.475 320 V N 0.338 120.280 119.914 0.046 0.000 2.867 320 V HA -0.235 3.885 4.120 -0.000 0.000 0.260 320 V C 1.560 177.604 176.094 -0.083 0.000 1.099 320 V CA 1.912 64.204 62.300 -0.013 0.000 1.122 320 V CB -0.682 31.193 31.823 0.087 0.000 0.708 320 V HN 0.370 nan 8.190 nan 0.000 0.490 321 E N -0.429 119.723 120.200 -0.079 0.000 2.437 321 E HA 0.204 4.554 4.350 -0.000 0.000 0.189 321 E C 0.190 176.734 176.600 -0.093 0.000 1.054 321 E CA -0.193 56.167 56.400 -0.067 0.000 0.874 321 E CB 0.288 29.968 29.700 -0.033 0.000 1.011 321 E HN 0.511 nan 8.360 nan 0.000 0.474 322 L N 0.906 122.028 121.223 -0.169 0.000 2.431 322 L HA 0.213 4.553 4.340 -0.000 0.000 0.260 322 L C 0.866 177.655 176.870 -0.136 0.000 1.098 322 L CA -0.799 53.947 54.840 -0.157 0.000 0.800 322 L CB 1.075 42.985 42.059 -0.247 0.000 1.210 322 L HN 0.005 nan 8.230 nan 0.000 0.465 323 S N 0.193 115.850 115.700 -0.072 0.000 2.572 323 S HA 0.045 4.514 4.470 -0.000 0.000 0.279 323 S C 0.819 175.391 174.600 -0.047 0.000 1.341 323 S CA -0.584 57.597 58.200 -0.031 0.000 1.043 323 S CB 0.864 64.085 63.200 0.036 0.000 0.887 323 S HN 0.530 nan 8.310 nan 0.000 0.516 324 L N 1.952 123.153 121.223 -0.037 0.000 2.127 324 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 324 L C 1.934 178.815 176.870 0.017 0.000 1.089 324 L CA 1.585 56.384 54.840 -0.068 0.000 0.757 324 L CB -0.987 41.022 42.059 -0.083 0.000 0.899 324 L HN 0.904 nan 8.230 nan 0.000 0.434 325 F N -0.138 119.772 119.950 -0.067 0.000 2.134 325 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 325 F C 2.156 177.952 175.800 -0.007 0.000 1.097 325 F CA 1.711 59.693 58.000 -0.029 0.000 1.264 325 F CB 0.028 39.015 39.000 -0.021 0.000 1.001 325 F HN 0.189 nan 8.300 nan 0.000 0.479 326 D N -0.354 120.062 120.400 0.028 0.000 2.162 326 D HA -0.137 4.503 4.640 -0.000 0.000 0.203 326 D C 2.169 178.433 176.300 -0.060 0.000 0.967 326 D CA 0.920 54.899 54.000 -0.035 0.000 0.840 326 D CB -0.401 40.402 40.800 0.004 0.000 0.972 326 D HN 0.440 nan 8.370 nan 0.000 0.482 327 Q N 0.354 120.082 119.800 -0.120 0.000 2.030 327 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 327 Q C 2.386 178.489 176.000 0.173 0.000 0.986 327 Q CA 1.062 56.816 55.803 -0.081 0.000 0.843 327 Q CB -0.065 28.567 28.738 -0.176 0.000 0.904 327 Q HN 0.129 nan 8.270 nan 0.000 0.420 328 V N 0.850 120.802 119.914 0.063 0.000 2.343 328 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 328 V C 2.227 178.325 176.094 0.005 0.000 1.051 328 V CA 1.791 64.124 62.300 0.056 0.000 1.036 328 V CB -0.526 31.276 31.823 -0.035 0.000 0.654 328 V HN 0.292 nan 8.190 nan 0.000 0.451 329 R N -0.408 120.020 120.500 -0.119 0.000 2.080 329 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 329 R C 2.300 178.637 176.300 0.062 0.000 1.137 329 R CA 1.710 57.749 56.100 -0.102 0.000 0.943 329 R CB -0.478 29.718 30.300 -0.174 0.000 0.846 329 R HN 0.420 nan 8.270 nan 0.000 0.431 330 L N 0.488 121.782 121.223 0.119 0.000 1.994 330 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 330 L C 2.478 179.483 176.870 0.225 0.000 1.071 330 L CA 1.326 56.281 54.840 0.191 0.000 0.745 330 L CB -0.585 41.638 42.059 0.273 0.000 0.892 330 L HN 0.215 nan 8.230 nan 0.000 0.431 331 L N -0.247 121.130 121.223 0.256 0.000 2.042 331 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 331 L C 2.679 179.731 176.870 0.304 0.000 1.076 331 L CA 1.615 56.606 54.840 0.252 0.000 0.749 331 L CB -0.565 41.627 42.059 0.221 0.000 0.893 331 L HN 0.390 nan 8.230 nan 0.000 0.432 332 E N -0.171 120.184 120.200 0.259 0.000 2.106 332 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 332 E C 2.144 179.015 176.600 0.452 0.000 0.984 332 E CA 1.447 58.058 56.400 0.350 0.000 0.806 332 E CB 0.155 29.990 29.700 0.225 0.000 0.750 332 E HN 0.384 nan 8.360 nan 0.000 0.458 333 S N -0.124 115.742 115.700 0.276 0.000 2.395 333 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 333 S C 2.202 176.872 174.600 0.118 0.000 1.027 333 S CA 0.962 59.274 58.200 0.186 0.000 0.965 333 S CB -0.054 63.233 63.200 0.146 0.000 0.812 333 S HN 0.669 nan 8.310 nan 0.000 0.482 334 C N 2.215 121.614 119.300 0.166 0.000 2.590 334 C HA 0.191 4.651 4.460 -0.000 0.000 0.272 334 C C 2.621 177.668 174.990 0.095 0.000 1.338 334 C CA -0.467 58.617 59.018 0.109 0.000 1.746 334 C CB -1.672 26.162 27.740 0.156 0.000 2.020 334 C HN 0.831 nan 8.230 nan 0.000 0.531 335 W N 2.312 123.676 121.300 0.106 0.000 2.277 335 W HA -0.348 4.311 4.660 -0.000 0.000 0.327 335 W C 2.059 178.625 176.519 0.078 0.000 1.284 335 W CA 1.955 59.354 57.345 0.089 0.000 1.277 335 W CB -1.567 27.950 29.460 0.094 0.000 1.141 335 W HN 0.363 nan 8.180 nan 0.000 0.482 336 M N 2.012 121.160 119.600 -0.753 0.000 2.159 336 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 336 M C 2.104 178.273 176.300 -0.218 0.000 1.063 336 M CA 2.192 57.103 55.300 -0.648 0.000 1.110 336 M CB -0.636 31.360 32.600 -1.006 0.000 1.374 336 M HN 0.122 nan 8.290 nan 0.000 0.411 337 E N -1.155 118.949 120.200 -0.160 0.000 2.106 337 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 337 E C 1.962 178.554 176.600 -0.013 0.000 0.984 337 E CA 1.454 57.824 56.400 -0.050 0.000 0.806 337 E CB -0.214 29.476 29.700 -0.016 0.000 0.750 337 E HN 0.375 nan 8.360 nan 0.000 0.458 338 V N 1.685 121.598 119.914 -0.002 0.000 2.358 338 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 338 V C 2.313 178.379 176.094 -0.047 0.000 1.047 338 V CA 1.341 63.614 62.300 -0.045 0.000 1.035 338 V CB -0.422 31.375 31.823 -0.045 0.000 0.658 338 V HN 0.262 nan 8.190 nan 0.000 0.452 339 L N -1.072 120.168 121.223 0.028 0.000 2.046 339 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 339 L C 2.545 179.437 176.870 0.036 0.000 1.077 339 L CA 1.836 56.713 54.840 0.062 0.000 0.747 339 L CB -0.470 41.689 42.059 0.168 0.000 0.896 339 L HN 0.318 nan 8.230 nan 0.000 0.432 340 M N -1.435 118.181 119.600 0.026 0.000 2.229 340 M HA -0.215 4.265 4.480 -0.000 0.000 0.264 340 M C 2.270 178.578 176.300 0.014 0.000 1.063 340 M CA 1.472 56.781 55.300 0.016 0.000 1.114 340 M CB -0.210 32.403 32.600 0.022 0.000 1.387 340 M HN 0.248 nan 8.290 nan 0.000 0.420 341 M N 0.491 120.103 119.600 0.021 0.000 2.175 341 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 341 M C 1.953 178.303 176.300 0.082 0.000 1.063 341 M CA 1.695 57.019 55.300 0.040 0.000 1.119 341 M CB -0.837 31.764 32.600 0.002 0.000 1.377 341 M HN 0.193 nan 8.290 nan 0.000 0.415 342 G N 0.037 108.865 108.800 0.046 0.000 2.402 342 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 342 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 342 G C 1.423 176.323 174.900 0.001 0.000 1.162 342 G CA 1.032 46.174 45.100 0.069 0.000 0.777 342 G HN 0.498 nan 8.290 nan 0.000 0.539 343 L N 0.441 121.628 121.223 -0.061 0.000 2.017 343 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 343 L C 2.836 179.592 176.870 -0.191 0.000 1.073 343 L CA 1.820 56.545 54.840 -0.192 0.000 0.745 343 L CB -0.367 41.509 42.059 -0.305 0.000 0.894 343 L HN 0.238 nan 8.230 nan 0.000 0.432 344 M N -1.865 117.676 119.600 -0.098 0.000 2.159 344 M HA -0.260 4.220 4.480 -0.000 0.000 0.263 344 M C 2.213 178.473 176.300 -0.067 0.000 1.063 344 M CA 2.184 57.452 55.300 -0.052 0.000 1.110 344 M CB -0.769 31.877 32.600 0.075 0.000 1.374 344 M HN 0.607 nan 8.290 nan 0.000 0.411 345 W N 2.628 123.736 121.300 -0.321 0.000 2.381 345 W HA -0.184 4.475 4.660 -0.000 0.000 0.301 345 W C 1.969 178.245 176.519 -0.405 0.000 1.205 345 W CA 1.488 58.526 57.345 -0.511 0.000 1.285 345 W CB -0.152 28.694 29.460 -1.023 0.000 1.133 345 W HN 0.228 nan 8.180 nan 0.000 0.521 346 R N -0.112 120.134 120.500 -0.423 0.000 2.275 346 R HA 0.070 4.410 4.340 -0.000 0.000 0.199 346 R C 1.725 177.838 176.300 -0.312 0.000 0.989 346 R CA 1.235 57.067 56.100 -0.447 0.000 1.016 346 R CB -0.581 29.572 30.300 -0.244 0.000 0.918 346 R HN -0.077 nan 8.270 nan 0.000 0.473 347 S N 0.934 116.475 115.700 -0.265 0.000 2.535 347 S HA 0.147 4.617 4.470 -0.000 0.000 0.214 347 S C 1.596 176.101 174.600 -0.158 0.000 0.980 347 S CA -0.307 57.785 58.200 -0.180 0.000 0.907 347 S CB 0.027 63.097 63.200 -0.217 0.000 0.790 347 S HN 0.232 nan 8.310 nan 0.000 0.510 348 I N 2.096 122.519 120.570 -0.246 0.000 2.248 348 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 348 I C 0.808 176.782 176.117 -0.239 0.000 1.107 348 I CA 1.469 62.636 61.300 -0.220 0.000 1.373 348 I CB 0.073 37.896 38.000 -0.294 0.000 1.055 348 I HN 0.164 nan 8.210 nan 0.000 0.418 349 D N -0.704 119.494 120.400 -0.337 0.000 2.328 349 D HA 0.075 4.715 4.640 -0.000 0.000 0.221 349 D C -0.014 175.876 176.300 -0.683 0.000 1.072 349 D CA 0.471 54.191 54.000 -0.467 0.000 0.850 349 D CB 0.048 40.529 40.800 -0.531 0.000 0.922 349 D HN 0.449 nan 8.370 nan 0.000 0.516 350 H N 1.252 120.238 119.070 -0.140 0.000 2.541 350 H HA 0.210 4.766 4.556 -0.000 0.000 0.246 350 H C -2.292 172.978 175.328 -0.097 0.000 1.341 350 H CA -1.529 54.452 56.048 -0.111 0.000 1.469 350 H CB 1.131 30.822 29.762 -0.118 0.000 1.472 350 H HN -0.002 nan 8.280 nan 0.000 0.503 351 P HA -0.012 nan 4.420 nan 0.000 0.266 351 P C 1.150 178.446 177.300 -0.006 0.000 1.195 351 P CA 1.038 64.123 63.100 -0.025 0.000 0.768 351 P CB 1.001 32.680 31.700 -0.036 0.000 0.838 352 G N 1.596 110.387 108.800 -0.016 0.000 2.205 352 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.261 352 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.261 352 G C 0.077 174.967 174.900 -0.016 0.000 0.980 352 G CA 0.161 45.257 45.100 -0.006 0.000 0.632 352 G HN 0.620 nan 8.290 nan 0.000 0.533 353 K N -0.527 119.851 120.400 -0.036 0.000 2.340 353 K HA 0.772 5.092 4.320 -0.000 0.000 0.244 353 K C -0.698 175.813 176.600 -0.148 0.000 0.973 353 K CA -0.885 55.361 56.287 -0.068 0.000 0.828 353 K CB 2.176 34.644 32.500 -0.053 0.000 1.226 353 K HN 0.097 nan 8.250 nan 0.000 0.437 354 L N 3.099 124.198 121.223 -0.207 0.000 2.377 354 L HA 0.367 4.707 4.340 -0.000 0.000 0.270 354 L C -0.813 175.860 176.870 -0.328 0.000 0.991 354 L CA -0.858 53.747 54.840 -0.392 0.000 0.851 354 L CB 1.126 42.805 42.059 -0.634 0.000 1.218 354 L HN 0.446 nan 8.230 nan 0.000 0.420 355 I N 3.338 123.725 120.570 -0.305 0.000 2.243 355 I HA 0.078 4.248 4.170 -0.000 0.000 0.297 355 I C 0.814 176.808 176.117 -0.205 0.000 1.161 355 I CA 0.368 61.554 61.300 -0.190 0.000 1.298 355 I CB -0.184 37.715 38.000 -0.168 0.000 1.475 355 I HN 0.433 nan 8.210 nan 0.000 0.561 356 F N 3.531 123.436 119.950 -0.075 0.000 2.186 356 F HA 0.156 4.682 4.527 -0.000 0.000 0.299 356 F C 1.426 177.220 175.800 -0.011 0.000 1.090 356 F CA 0.981 58.956 58.000 -0.041 0.000 1.307 356 F CB 0.040 39.023 39.000 -0.028 0.000 1.019 356 F HN 0.488 nan 8.300 nan 0.000 0.489 357 A N -1.953 120.964 122.820 0.161 0.000 2.567 357 A HA 0.446 4.766 4.320 -0.000 0.000 0.291 357 A C -2.126 175.492 177.584 0.055 0.000 1.048 357 A CA -0.961 51.142 52.037 0.110 0.000 0.661 357 A CB -0.059 19.014 19.000 0.121 0.000 1.288 357 A HN -0.151 nan 8.150 nan 0.000 0.424 358 P HA -0.122 nan 4.420 nan 0.000 0.218 358 P C 0.177 177.459 177.300 -0.030 0.000 1.146 358 P CA 1.821 64.898 63.100 -0.039 0.000 0.820 358 P CB 0.292 31.938 31.700 -0.089 0.000 0.778 359 D N -1.756 118.644 120.400 0.000 0.000 2.650 359 D HA 0.207 4.847 4.640 -0.000 0.000 0.265 359 D C -0.683 175.627 176.300 0.016 0.000 1.339 359 D CA -0.112 53.887 54.000 -0.002 0.000 0.816 359 D CB 0.091 40.889 40.800 -0.002 0.000 1.091 359 D HN -0.033 nan 8.370 nan 0.000 0.483 360 L N 1.168 122.413 121.223 0.037 0.000 2.492 360 L HA 0.323 4.663 4.340 -0.000 0.000 0.259 360 L C -1.681 175.255 176.870 0.111 0.000 1.229 360 L CA -0.553 54.326 54.840 0.065 0.000 0.903 360 L CB 1.261 43.365 42.059 0.075 0.000 1.114 360 L HN -0.300 nan 8.230 nan 0.000 0.494 361 V N 4.593 124.544 119.914 0.060 0.000 2.398 361 V HA 0.576 4.696 4.120 -0.000 0.000 0.286 361 V C -0.034 176.103 176.094 0.071 0.000 1.026 361 V CA -0.444 61.883 62.300 0.043 0.000 0.868 361 V CB 1.744 33.543 31.823 -0.039 0.000 0.982 361 V HN 0.464 nan 8.190 nan 0.000 0.443 362 L N 4.475 125.766 121.223 0.112 0.000 2.381 362 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 362 L C -0.776 176.134 176.870 0.066 0.000 0.997 362 L CA -0.777 54.138 54.840 0.126 0.000 0.818 362 L CB 2.324 44.525 42.059 0.236 0.000 1.310 362 L HN 0.752 nan 8.230 nan 0.000 0.416 363 D N 0.126 120.578 120.400 0.087 0.000 2.268 363 D HA 0.339 4.978 4.640 -0.000 0.000 0.249 363 D C 0.833 177.224 176.300 0.151 0.000 1.008 363 D CA -0.889 53.151 54.000 0.066 0.000 0.939 363 D CB 1.298 42.125 40.800 0.045 0.000 1.170 363 D HN 0.312 nan 8.370 nan 0.000 0.468 364 R N 0.322 120.902 120.500 0.133 0.000 2.196 364 R HA -0.299 4.041 4.340 -0.000 0.000 0.244 364 R C 0.829 177.263 176.300 0.224 0.000 1.121 364 R CA 2.534 58.766 56.100 0.220 0.000 0.930 364 R CB -0.542 29.831 30.300 0.122 0.000 0.890 364 R HN 0.607 nan 8.270 nan 0.000 0.435 365 D N 0.013 120.488 120.400 0.125 0.000 2.149 365 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 365 D C 1.641 177.988 176.300 0.077 0.000 1.001 365 D CA 1.558 55.606 54.000 0.081 0.000 0.849 365 D CB -0.253 40.579 40.800 0.054 0.000 0.939 365 D HN 0.462 nan 8.370 nan 0.000 0.449 366 E N -0.306 119.963 120.200 0.115 0.000 2.396 366 E HA -0.082 4.268 4.350 -0.000 0.000 0.200 366 E C 1.922 178.551 176.600 0.048 0.000 1.023 366 E CA 0.711 57.169 56.400 0.096 0.000 0.857 366 E CB -0.201 29.580 29.700 0.136 0.000 0.775 366 E HN 0.331 nan 8.360 nan 0.000 0.525 367 G N 0.860 109.675 108.800 0.025 0.000 2.744 367 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.211 367 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.211 367 G C 1.222 175.978 174.900 -0.240 0.000 1.143 367 G CA -0.028 44.860 45.100 -0.353 0.000 0.788 367 G HN 0.124 nan 8.290 nan 0.000 0.534 368 K N -0.226 120.117 120.400 -0.095 0.000 2.228 368 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 368 K C 2.361 178.925 176.600 -0.060 0.000 1.051 368 K CA 0.448 56.696 56.287 -0.066 0.000 0.960 368 K CB -0.203 32.282 32.500 -0.025 0.000 0.743 368 K HN 0.301 nan 8.250 nan 0.000 0.458 369 C N 1.177 120.443 119.300 -0.058 0.000 2.437 369 C HA -0.107 4.353 4.460 -0.000 0.000 0.284 369 C C 1.515 176.477 174.990 -0.047 0.000 1.208 369 C CA 0.108 59.100 59.018 -0.042 0.000 1.764 369 C CB -0.553 27.166 27.740 -0.035 0.000 2.039 369 C HN 0.120 nan 8.230 nan 0.000 0.444 370 V N 1.896 121.768 119.914 -0.070 0.000 2.614 370 V HA 0.131 4.250 4.120 -0.000 0.000 0.291 370 V C 0.253 176.327 176.094 -0.033 0.000 1.049 370 V CA 0.135 62.411 62.300 -0.041 0.000 1.038 370 V CB 0.580 32.378 31.823 -0.041 0.000 0.980 370 V HN 0.459 nan 8.190 nan 0.000 0.481 371 E N 2.497 122.706 120.200 0.015 0.000 2.373 371 E HA 0.406 4.755 4.350 -0.000 0.000 0.267 371 E C 1.235 177.897 176.600 0.103 0.000 1.032 371 E CA 0.826 57.239 56.400 0.021 0.000 0.889 371 E CB 0.775 30.477 29.700 0.005 0.000 0.984 371 E HN 0.958 nan 8.360 nan 0.000 0.425 372 G N 4.344 113.184 108.800 0.065 0.000 2.284 372 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.247 372 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.247 372 G C 0.863 175.791 174.900 0.047 0.000 1.012 372 G CA 0.287 45.472 45.100 0.141 0.000 0.618 372 G HN 0.544 nan 8.290 nan 0.000 0.521 373 I N 0.622 121.116 120.570 -0.126 0.000 2.439 373 I HA 0.036 4.205 4.170 -0.000 0.000 0.251 373 I C 2.680 178.521 176.117 -0.460 0.000 1.139 373 I CA 1.603 62.645 61.300 -0.429 0.000 1.438 373 I CB -0.950 36.693 38.000 -0.594 0.000 1.085 373 I HN 0.341 nan 8.210 nan 0.000 0.427 374 L N 1.247 122.284 121.223 -0.311 0.000 2.079 374 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 374 L C 2.474 179.320 176.870 -0.041 0.000 1.081 374 L CA 1.896 56.623 54.840 -0.189 0.000 0.752 374 L CB -0.672 41.330 42.059 -0.094 0.000 0.896 374 L HN 0.275 nan 8.230 nan 0.000 0.433 375 E N -0.303 119.877 120.200 -0.033 0.000 2.051 375 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 375 E C 2.232 178.852 176.600 0.032 0.000 0.991 375 E CA 1.872 58.276 56.400 0.008 0.000 0.799 375 E CB -0.230 29.474 29.700 0.007 0.000 0.748 375 E HN 0.645 nan 8.360 nan 0.000 0.449 376 I N 0.379 120.966 120.570 0.028 0.000 2.226 376 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 376 I C 2.173 178.430 176.117 0.233 0.000 1.100 376 I CA 0.794 62.144 61.300 0.083 0.000 1.374 376 I CB -0.404 37.631 38.000 0.058 0.000 1.057 376 I HN 0.139 nan 8.210 nan 0.000 0.413 377 F N 1.435 121.384 119.950 -0.001 0.000 2.126 377 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 377 F C 2.378 178.179 175.800 0.003 0.000 1.096 377 F CA 1.283 59.297 58.000 0.022 0.000 1.255 377 F CB -0.962 38.059 39.000 0.036 0.000 0.997 377 F HN 0.163 nan 8.300 nan 0.000 0.479 378 D N -0.604 119.914 120.400 0.196 0.000 2.219 378 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 378 D C 2.426 178.753 176.300 0.045 0.000 0.970 378 D CA 0.897 54.952 54.000 0.092 0.000 0.851 378 D CB -0.206 40.633 40.800 0.065 0.000 0.943 378 D HN 0.284 nan 8.370 nan 0.000 0.488 379 M N -0.130 119.496 119.600 0.042 0.000 2.156 379 M HA -0.063 4.416 4.480 -0.000 0.000 0.264 379 M C 2.253 178.559 176.300 0.010 0.000 1.067 379 M CA 0.929 56.233 55.300 0.006 0.000 1.131 379 M CB -0.075 32.507 32.600 -0.030 0.000 1.368 379 M HN -0.027 nan 8.290 nan 0.000 0.416 380 L N -0.162 121.075 121.223 0.022 0.000 2.093 380 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 380 L C 2.269 179.121 176.870 -0.030 0.000 1.085 380 L CA 0.951 55.788 54.840 -0.005 0.000 0.755 380 L CB -0.563 41.470 42.059 -0.044 0.000 0.904 380 L HN 0.318 nan 8.230 nan 0.000 0.435 381 L N -0.519 120.685 121.223 -0.032 0.000 2.156 381 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 381 L C 2.806 179.657 176.870 -0.032 0.000 1.095 381 L CA 0.910 55.725 54.840 -0.041 0.000 0.770 381 L CB -0.585 41.459 42.059 -0.026 0.000 0.914 381 L HN 0.217 nan 8.230 nan 0.000 0.439 382 A N -0.549 122.253 122.820 -0.031 0.000 1.929 382 A HA -0.132 4.187 4.320 -0.000 0.000 0.216 382 A C 2.336 179.862 177.584 -0.095 0.000 1.176 382 A CA 1.939 53.941 52.037 -0.059 0.000 0.628 382 A CB -0.692 18.271 19.000 -0.062 0.000 0.816 382 A HN 0.331 nan 8.150 nan 0.000 0.444 383 T N -0.203 114.306 114.554 -0.075 0.000 2.821 383 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 383 T C 1.969 176.653 174.700 -0.027 0.000 1.046 383 T CA 1.835 63.873 62.100 -0.104 0.000 1.139 383 T CB -0.437 68.437 68.868 0.009 0.000 0.871 383 T HN 0.520 nan 8.240 nan 0.000 0.454 384 T N 1.916 116.508 114.554 0.064 0.000 2.788 384 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 384 T C 2.385 177.127 174.700 0.069 0.000 1.044 384 T CA 1.267 63.446 62.100 0.132 0.000 1.139 384 T CB -0.349 68.535 68.868 0.027 0.000 0.867 384 T HN 0.304 nan 8.240 nan 0.000 0.454 385 S N 0.898 116.592 115.700 -0.011 0.000 2.399 385 S HA -0.066 4.403 4.470 -0.000 0.000 0.231 385 S C 2.105 176.676 174.600 -0.048 0.000 1.022 385 S CA 0.887 59.067 58.200 -0.032 0.000 0.983 385 S CB -0.190 62.981 63.200 -0.048 0.000 0.803 385 S HN 0.260 nan 8.310 nan 0.000 0.480 386 R N 0.911 121.343 120.500 -0.114 0.000 2.092 386 R HA 0.080 4.420 4.340 -0.000 0.000 0.231 386 R C 1.536 177.743 176.300 -0.155 0.000 1.119 386 R CA 1.322 57.309 56.100 -0.188 0.000 0.970 386 R CB -0.793 29.307 30.300 -0.334 0.000 0.864 386 R HN 0.345 nan 8.270 nan 0.000 0.440 387 F N 0.222 120.173 119.950 0.002 0.000 2.206 387 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 387 F C 2.425 178.241 175.800 0.026 0.000 1.090 387 F CA 1.409 59.430 58.000 0.036 0.000 1.323 387 F CB -0.435 38.609 39.000 0.073 0.000 1.028 387 F HN 0.054 nan 8.300 nan 0.000 0.492 388 R N 0.535 121.132 120.500 0.162 0.000 2.066 388 R HA -0.138 4.201 4.340 -0.000 0.000 0.232 388 R C 2.095 178.417 176.300 0.038 0.000 1.131 388 R CA 1.526 57.664 56.100 0.063 0.000 0.955 388 R CB -0.148 30.151 30.300 -0.002 0.000 0.851 388 R HN 0.075 nan 8.270 nan 0.000 0.432 389 E N 0.806 121.016 120.200 0.015 0.000 2.110 389 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 389 E C 1.959 178.568 176.600 0.016 0.000 0.988 389 E CA 1.043 57.443 56.400 -0.001 0.000 0.804 389 E CB -0.132 29.552 29.700 -0.026 0.000 0.745 389 E HN 0.453 nan 8.360 nan 0.000 0.458 390 L N 0.338 121.584 121.223 0.039 0.000 2.552 390 L HA 0.039 4.379 4.340 -0.000 0.000 0.227 390 L C 0.289 177.208 176.870 0.082 0.000 1.146 390 L CA 0.125 54.999 54.840 0.057 0.000 0.858 390 L CB -0.294 41.813 42.059 0.079 0.000 0.969 390 L HN 0.006 nan 8.230 nan 0.000 0.451 391 K N 1.072 121.524 120.400 0.087 0.000 3.393 391 K HA -0.195 4.125 4.320 -0.000 0.000 0.272 391 K C -0.148 176.533 176.600 0.134 0.000 1.004 391 K CA 0.099 56.439 56.287 0.088 0.000 0.764 391 K CB -1.427 31.104 32.500 0.052 0.000 1.373 391 K HN 0.090 nan 8.250 nan 0.000 0.458 392 L N 1.842 123.188 121.223 0.206 0.000 2.540 392 L HA -0.072 4.267 4.340 -0.000 0.000 0.276 392 L C 0.664 177.673 176.870 0.232 0.000 1.212 392 L CA 1.022 55.998 54.840 0.227 0.000 0.893 392 L CB 0.498 42.723 42.059 0.276 0.000 1.138 392 L HN 0.133 nan 8.230 nan 0.000 0.491 393 Q N 3.198 123.082 119.800 0.140 0.000 2.260 393 Q HA 0.084 4.424 4.340 -0.000 0.000 0.238 393 Q C 0.893 176.950 176.000 0.095 0.000 0.948 393 Q CA -0.386 55.508 55.803 0.152 0.000 0.895 393 Q CB 0.827 29.618 28.738 0.088 0.000 1.218 393 Q HN 0.660 nan 8.270 nan 0.000 0.470 394 H N 2.422 121.560 119.070 0.113 0.000 2.352 394 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 394 H C 1.394 176.672 175.328 -0.083 0.000 1.097 394 H CA 2.039 58.086 56.048 -0.002 0.000 1.311 394 H CB 0.587 30.463 29.762 0.191 0.000 1.377 394 H HN 0.541 nan 8.280 nan 0.000 0.504 395 K N 0.354 120.841 120.400 0.144 0.000 2.296 395 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 395 K C 1.792 178.396 176.600 0.007 0.000 1.048 395 K CA 0.971 57.303 56.287 0.075 0.000 0.966 395 K CB 0.087 32.637 32.500 0.083 0.000 0.754 395 K HN 0.337 nan 8.250 nan 0.000 0.466 396 E N 0.736 120.926 120.200 -0.015 0.000 2.107 396 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 396 E C 1.834 178.362 176.600 -0.120 0.000 0.982 396 E CA 0.945 57.324 56.400 -0.034 0.000 0.809 396 E CB -0.267 29.434 29.700 0.002 0.000 0.756 396 E HN 0.358 nan 8.360 nan 0.000 0.459 397 Y N 1.785 121.855 120.300 -0.383 0.000 2.181 397 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 397 Y C 1.852 177.500 175.900 -0.419 0.000 1.146 397 Y CA 1.347 59.076 58.100 -0.619 0.000 1.164 397 Y CB -0.299 37.317 38.460 -1.406 0.000 0.982 397 Y HN -0.067 nan 8.280 nan 0.000 0.515 398 L N -1.053 119.856 121.223 -0.523 0.000 2.083 398 L HA -0.293 4.047 4.340 -0.000 0.000 0.209 398 L C 2.615 179.332 176.870 -0.255 0.000 1.083 398 L CA 1.397 55.986 54.840 -0.419 0.000 0.752 398 L CB -0.876 41.125 42.059 -0.097 0.000 0.899 398 L HN 0.377 nan 8.230 nan 0.000 0.433 399 C N -1.314 117.890 119.300 -0.160 0.000 2.476 399 C HA -0.090 4.370 4.460 -0.000 0.000 0.278 399 C C 2.818 177.754 174.990 -0.091 0.000 1.274 399 C CA 0.218 59.191 59.018 -0.076 0.000 1.713 399 C CB -0.343 27.386 27.740 -0.018 0.000 2.039 399 C HN 0.316 nan 8.230 nan 0.000 0.484 400 V N 1.304 121.136 119.914 -0.137 0.000 2.287 400 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 400 V C 2.522 178.544 176.094 -0.121 0.000 1.053 400 V CA 2.312 64.551 62.300 -0.102 0.000 1.027 400 V CB -0.681 31.082 31.823 -0.100 0.000 0.646 400 V HN 0.582 nan 8.190 nan 0.000 0.447 401 K N 0.035 120.268 120.400 -0.278 0.000 2.103 401 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 401 K C 2.124 178.779 176.600 0.092 0.000 1.048 401 K CA 1.594 57.753 56.287 -0.214 0.000 0.930 401 K CB -0.329 31.850 32.500 -0.535 0.000 0.716 401 K HN 0.448 nan 8.250 nan 0.000 0.444 402 A N 0.852 123.743 122.820 0.118 0.000 1.930 402 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 402 A C 2.085 179.709 177.584 0.068 0.000 1.175 402 A CA 1.519 53.640 52.037 0.140 0.000 0.627 402 A CB -0.409 18.601 19.000 0.016 0.000 0.815 402 A HN 0.333 nan 8.150 nan 0.000 0.443 403 M N -0.622 119.000 119.600 0.036 0.000 2.159 403 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 403 M C 2.036 178.370 176.300 0.058 0.000 1.063 403 M CA 1.390 56.711 55.300 0.035 0.000 1.110 403 M CB -0.533 32.082 32.600 0.024 0.000 1.374 403 M HN 0.380 nan 8.290 nan 0.000 0.411 404 I N 0.276 120.885 120.570 0.065 0.000 2.194 404 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 404 I C 2.454 178.634 176.117 0.105 0.000 1.093 404 I CA 1.062 62.408 61.300 0.076 0.000 1.355 404 I CB -0.436 37.600 38.000 0.059 0.000 1.046 404 I HN 0.305 nan 8.210 nan 0.000 0.413 405 L N 0.882 122.195 121.223 0.150 0.000 2.027 405 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 405 L C 2.222 179.168 176.870 0.126 0.000 1.074 405 L CA 1.829 56.764 54.840 0.159 0.000 0.745 405 L CB -0.533 41.618 42.059 0.153 0.000 0.898 405 L HN 0.110 nan 8.230 nan 0.000 0.433 406 L N -0.228 121.054 121.223 0.098 0.000 2.275 406 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 406 L C 1.609 178.529 176.870 0.083 0.000 1.119 406 L CA 1.212 56.110 54.840 0.098 0.000 0.790 406 L CB -0.585 41.515 42.059 0.068 0.000 0.919 406 L HN 0.422 nan 8.230 nan 0.000 0.443 407 N N -0.786 117.957 118.700 0.072 0.000 2.203 407 N HA -0.062 4.677 4.740 -0.000 0.000 0.207 407 N C 1.767 177.314 175.510 0.062 0.000 1.130 407 N CA 0.578 53.662 53.050 0.057 0.000 0.861 407 N CB 0.267 38.779 38.487 0.043 0.000 1.005 407 N HN 0.174 nan 8.380 nan 0.000 0.507 408 S N -1.920 113.829 115.700 0.083 0.000 2.383 408 S HA -0.003 4.467 4.470 -0.000 0.000 0.227 408 S C 0.871 175.526 174.600 0.091 0.000 1.026 408 S CA 0.321 58.572 58.200 0.085 0.000 0.981 408 S CB -0.219 63.046 63.200 0.108 0.000 0.818 408 S HN 0.126 nan 8.310 nan 0.000 0.472 409 S N -0.314 115.447 115.700 0.103 0.000 2.532 409 S HA 0.576 5.045 4.470 -0.000 0.000 0.299 409 S C 0.542 175.195 174.600 0.089 0.000 1.105 409 S CA -0.862 57.416 58.200 0.130 0.000 1.018 409 S CB 1.140 64.444 63.200 0.172 0.000 1.021 409 S HN 0.230 nan 8.310 nan 0.000 0.483 410 M N 3.390 123.000 119.600 0.016 0.000 2.160 410 M HA 0.028 4.508 4.480 -0.000 0.000 0.264 410 M C 1.221 177.470 176.300 -0.085 0.000 1.073 410 M CA 1.706 56.944 55.300 -0.104 0.000 1.142 410 M CB -1.316 31.123 32.600 -0.269 0.000 1.358 410 M HN 0.905 nan 8.290 nan 0.000 0.422 411 Y N 1.094 121.420 120.300 0.045 0.000 2.096 411 Y HA -0.213 4.336 4.550 -0.000 0.000 0.278 411 Y C -0.392 175.549 175.900 0.069 0.000 1.192 411 Y CA 1.851 59.986 58.100 0.058 0.000 1.143 411 Y CB -2.777 35.723 38.460 0.068 0.000 0.963 411 Y HN 0.325 nan 8.280 nan 0.000 0.505 412 P HA -0.086 nan 4.420 nan 0.000 0.244 412 P C 0.795 178.159 177.300 0.106 0.000 1.211 412 P CA 1.199 64.394 63.100 0.160 0.000 0.760 412 P CB 0.202 31.975 31.700 0.122 0.000 0.961 413 L N -0.899 120.374 121.223 0.082 0.000 2.878 413 L HA 0.182 4.522 4.340 -0.000 0.000 0.253 413 L C 0.706 177.597 176.870 0.036 0.000 1.135 413 L CA 0.025 54.894 54.840 0.049 0.000 0.943 413 L CB 0.853 42.930 42.059 0.030 0.000 1.307 413 L HN -0.181 nan 8.230 nan 0.000 0.545 423 S N 1.563 117.282 115.700 0.033 0.000 2.368 423 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 423 S C 2.352 176.974 174.600 0.037 0.000 1.030 423 S CA 2.222 60.447 58.200 0.041 0.000 0.999 423 S CB -0.522 62.704 63.200 0.043 0.000 0.844 423 S HN 0.788 nan 8.310 nan 0.000 0.459 424 R N 1.154 121.670 120.500 0.026 0.000 2.091 424 R HA -0.031 4.309 4.340 -0.000 0.000 0.238 424 R C 2.198 178.523 176.300 0.042 0.000 1.136 424 R CA 2.093 58.208 56.100 0.025 0.000 0.959 424 R CB -1.337 28.964 30.300 0.002 0.000 0.856 424 R HN 0.662 nan 8.270 nan 0.000 0.437 425 K N -0.261 120.155 120.400 0.027 0.000 2.097 425 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 425 K C 2.214 178.859 176.600 0.075 0.000 1.050 425 K CA 1.274 57.586 56.287 0.041 0.000 0.938 425 K CB -0.258 32.245 32.500 0.005 0.000 0.718 425 K HN 0.256 nan 8.250 nan 0.000 0.442 426 L N 1.053 122.308 121.223 0.054 0.000 2.056 426 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 426 L C 2.175 179.085 176.870 0.066 0.000 1.078 426 L CA 1.642 56.516 54.840 0.057 0.000 0.749 426 L CB -0.580 41.510 42.059 0.051 0.000 0.901 426 L HN 0.099 nan 8.230 nan 0.000 0.433 427 A N -1.479 121.382 122.820 0.068 0.000 1.933 427 A HA -0.291 4.028 4.320 -0.000 0.000 0.218 427 A C 2.258 179.887 177.584 0.075 0.000 1.175 427 A CA 1.773 53.847 52.037 0.062 0.000 0.628 427 A CB -0.991 18.044 19.000 0.058 0.000 0.814 427 A HN 0.704 nan 8.150 nan 0.000 0.444 428 H N -0.458 118.616 119.070 0.006 0.000 2.326 428 H HA 0.034 4.590 4.556 -0.000 0.000 0.301 428 H C 1.812 177.141 175.328 0.003 0.000 1.081 428 H CA 1.813 57.862 56.048 0.002 0.000 1.334 428 H CB -0.241 29.520 29.762 -0.003 0.000 1.385 428 H HN 0.340 nan 8.280 nan 0.000 0.504 429 L N -0.582 120.669 121.223 0.047 0.000 2.012 429 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 429 L C 2.236 179.082 176.870 -0.039 0.000 1.073 429 L CA 0.956 55.792 54.840 -0.007 0.000 0.748 429 L CB -0.304 41.786 42.059 0.052 0.000 0.891 429 L HN 0.333 nan 8.230 nan 0.000 0.431 430 L N 0.042 121.260 121.223 -0.009 0.000 2.083 430 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 430 L C 2.193 179.042 176.870 -0.034 0.000 1.083 430 L CA 1.733 56.569 54.840 -0.007 0.000 0.752 430 L CB -0.995 41.073 42.059 0.015 0.000 0.899 430 L HN 0.304 nan 8.230 nan 0.000 0.433 431 N N -0.319 118.341 118.700 -0.067 0.000 2.270 431 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 431 N C 1.805 177.243 175.510 -0.119 0.000 1.016 431 N CA 1.282 54.281 53.050 -0.085 0.000 0.870 431 N CB -0.186 38.240 38.487 -0.103 0.000 0.979 431 N HN 0.452 nan 8.380 nan 0.000 0.431 432 A N 0.863 123.572 122.820 -0.185 0.000 1.877 432 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 432 A C 2.477 180.010 177.584 -0.084 0.000 1.186 432 A CA 1.268 53.203 52.037 -0.170 0.000 0.620 432 A CB -0.762 18.117 19.000 -0.202 0.000 0.822 432 A HN 0.091 nan 8.150 nan 0.000 0.443 433 V N -0.223 119.655 119.914 -0.060 0.000 2.407 433 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 433 V C 2.699 178.791 176.094 -0.004 0.000 1.055 433 V CA 2.397 64.680 62.300 -0.028 0.000 1.049 433 V CB -1.248 30.562 31.823 -0.022 0.000 0.662 433 V HN 0.602 nan 8.190 nan 0.000 0.455 434 T N -0.676 113.873 114.554 -0.008 0.000 2.777 434 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 434 T C 1.728 176.444 174.700 0.027 0.000 1.040 434 T CA 1.522 63.628 62.100 0.010 0.000 1.141 434 T CB -0.346 68.523 68.868 0.003 0.000 0.868 434 T HN 0.444 nan 8.240 nan 0.000 0.444 435 D N 1.174 121.580 120.400 0.010 0.000 2.117 435 D HA -0.037 4.603 4.640 -0.000 0.000 0.197 435 D C 2.367 178.725 176.300 0.096 0.000 0.987 435 D CA 1.213 55.233 54.000 0.034 0.000 0.829 435 D CB -0.279 40.514 40.800 -0.012 0.000 0.961 435 D HN 0.385 nan 8.370 nan 0.000 0.460 436 A N 0.848 123.712 122.820 0.073 0.000 1.902 436 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 436 A C 2.197 179.923 177.584 0.237 0.000 1.181 436 A CA 1.102 53.230 52.037 0.151 0.000 0.623 436 A CB -0.699 18.341 19.000 0.067 0.000 0.818 436 A HN 0.272 nan 8.150 nan 0.000 0.443 437 L N -0.124 121.175 121.223 0.127 0.000 2.056 437 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 437 L C 2.288 179.213 176.870 0.091 0.000 1.078 437 L CA 1.817 56.713 54.840 0.094 0.000 0.749 437 L CB -0.461 41.629 42.059 0.052 0.000 0.901 437 L HN 0.127 nan 8.230 nan 0.000 0.433 438 V N -1.140 118.835 119.914 0.102 0.000 2.407 438 V HA -0.273 3.846 4.120 -0.000 0.000 0.248 438 V C 2.132 178.294 176.094 0.114 0.000 1.055 438 V CA 1.919 64.270 62.300 0.085 0.000 1.049 438 V CB -0.970 30.901 31.823 0.079 0.000 0.662 438 V HN 0.793 nan 8.190 nan 0.000 0.455 439 W N 0.492 121.789 121.300 -0.005 0.000 2.379 439 W HA -0.154 4.506 4.660 -0.000 0.000 0.307 439 W C 2.259 178.779 176.519 0.001 0.000 1.200 439 W CA 1.830 59.173 57.345 -0.003 0.000 1.297 439 W CB -0.547 28.908 29.460 -0.007 0.000 1.140 439 W HN 0.018 nan 8.180 nan 0.000 0.507 440 V N 1.650 121.497 119.914 -0.112 0.000 2.252 440 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 440 V C 2.325 178.246 176.094 -0.288 0.000 1.056 440 V CA 2.402 64.496 62.300 -0.343 0.000 1.022 440 V CB -0.940 30.849 31.823 -0.056 0.000 0.641 440 V HN 0.240 nan 8.190 nan 0.000 0.445 441 I N 0.079 120.569 120.570 -0.133 0.000 2.286 441 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 441 I C 2.631 178.672 176.117 -0.126 0.000 1.115 441 I CA 1.361 62.605 61.300 -0.094 0.000 1.392 441 I CB -0.615 37.365 38.000 -0.032 0.000 1.065 441 I HN 0.312 nan 8.210 nan 0.000 0.418 442 A N 2.043 124.773 122.820 -0.150 0.000 1.877 442 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 442 A C 2.189 179.660 177.584 -0.188 0.000 1.186 442 A CA 2.031 53.988 52.037 -0.133 0.000 0.620 442 A CB -0.638 18.310 19.000 -0.086 0.000 0.822 442 A HN 0.565 nan 8.150 nan 0.000 0.443 443 K N 0.059 120.251 120.400 -0.346 0.000 2.616 443 K HA 0.056 4.376 4.320 -0.000 0.000 0.192 443 K C 1.467 177.946 176.600 -0.202 0.000 1.031 443 K CA 1.105 57.212 56.287 -0.301 0.000 1.004 443 K CB -0.263 31.953 32.500 -0.474 0.000 0.810 443 K HN 0.256 nan 8.250 nan 0.000 0.497 444 S N 0.489 116.088 115.700 -0.168 0.000 2.481 444 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 444 S C 1.563 176.119 174.600 -0.073 0.000 0.996 444 S CA 0.978 59.114 58.200 -0.106 0.000 0.942 444 S CB -0.606 62.545 63.200 -0.081 0.000 0.768 444 S HN 0.753 nan 8.310 nan 0.000 0.520 445 G N 1.033 109.788 108.800 -0.073 0.000 2.212 445 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.266 445 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.266 445 G C 0.334 175.214 174.900 -0.033 0.000 0.978 445 G CA 0.469 45.540 45.100 -0.048 0.000 0.632 445 G HN 0.940 nan 8.290 nan 0.000 0.537 446 I N 0.321 120.871 120.570 -0.033 0.000 3.138 446 I HA 0.605 4.775 4.170 -0.000 0.000 0.288 446 I C 1.186 177.293 176.117 -0.017 0.000 1.148 446 I CA -0.239 61.048 61.300 -0.021 0.000 1.315 446 I CB 0.469 38.459 38.000 -0.018 0.000 1.426 446 I HN 0.420 nan 8.210 nan 0.000 0.615 447 S N 2.436 118.129 115.700 -0.011 0.000 2.598 447 S HA 0.087 4.557 4.470 -0.000 0.000 0.256 447 S C 0.965 175.561 174.600 -0.006 0.000 1.350 447 S CA -0.048 58.148 58.200 -0.007 0.000 0.984 447 S CB 1.039 64.236 63.200 -0.005 0.000 0.930 447 S HN 0.731 nan 8.310 nan 0.000 0.577 448 S N 0.170 115.869 115.700 -0.002 0.000 2.406 448 S HA -0.076 4.393 4.470 -0.000 0.000 0.228 448 S C 1.945 176.546 174.600 0.001 0.000 1.020 448 S CA 0.722 58.922 58.200 0.000 0.000 0.965 448 S CB -0.442 62.760 63.200 0.003 0.000 0.798 448 S HN 0.735 nan 8.310 nan 0.000 0.488 449 Q N 1.193 120.993 119.800 0.001 0.000 2.119 449 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 449 Q C 1.875 177.876 176.000 0.001 0.000 0.972 449 Q CA 1.270 57.074 55.803 0.002 0.000 0.847 449 Q CB -0.131 28.608 28.738 0.001 0.000 0.903 449 Q HN 0.622 nan 8.270 nan 0.000 0.433 450 Q N -0.336 119.464 119.800 -0.000 0.000 2.172 450 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 450 Q C 2.134 178.134 176.000 0.000 0.000 0.964 450 Q CA 0.952 56.755 55.803 -0.001 0.000 0.855 450 Q CB 0.073 28.809 28.738 -0.003 0.000 0.918 450 Q HN 0.448 nan 8.270 nan 0.000 0.444 451 Q N -0.078 119.721 119.800 -0.002 0.000 2.084 451 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 451 Q C 2.209 178.213 176.000 0.006 0.000 0.978 451 Q CA 1.499 57.301 55.803 -0.002 0.000 0.844 451 Q CB 0.037 28.773 28.738 -0.004 0.000 0.898 451 Q HN 0.225 nan 8.270 nan 0.000 0.426 452 S N 0.476 116.180 115.700 0.007 0.000 2.383 452 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 452 S C 1.800 176.406 174.600 0.011 0.000 1.026 452 S CA 1.015 59.221 58.200 0.010 0.000 0.981 452 S CB -0.118 63.087 63.200 0.008 0.000 0.818 452 S HN 0.224 nan 8.310 nan 0.000 0.472 453 M N 1.376 120.981 119.600 0.008 0.000 2.175 453 M HA 0.031 4.511 4.480 -0.000 0.000 0.264 453 M C 1.988 178.296 176.300 0.013 0.000 1.063 453 M CA 1.298 56.603 55.300 0.009 0.000 1.119 453 M CB -0.222 32.381 32.600 0.005 0.000 1.377 453 M HN 0.115 nan 8.290 nan 0.000 0.415 454 R N -0.648 119.860 120.500 0.014 0.000 2.073 454 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 454 R C 2.009 178.327 176.300 0.030 0.000 1.120 454 R CA 1.255 57.368 56.100 0.021 0.000 0.967 454 R CB -0.456 29.855 30.300 0.018 0.000 0.862 454 R HN 0.365 nan 8.270 nan 0.000 0.436 455 L N 0.772 122.010 121.223 0.026 0.000 1.989 455 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 455 L C 2.214 179.104 176.870 0.034 0.000 1.071 455 L CA 2.309 57.168 54.840 0.032 0.000 0.749 455 L CB -0.870 41.205 42.059 0.026 0.000 0.890 455 L HN 0.243 nan 8.230 nan 0.000 0.431 456 A N -0.583 122.252 122.820 0.025 0.000 1.908 456 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 456 A C 2.136 179.735 177.584 0.026 0.000 1.181 456 A CA 2.189 54.239 52.037 0.023 0.000 0.627 456 A CB -1.063 17.946 19.000 0.015 0.000 0.818 456 A HN 0.724 nan 8.150 nan 0.000 0.445 457 N N -0.680 118.035 118.700 0.025 0.000 2.188 457 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 457 N C 1.470 177.000 175.510 0.034 0.000 1.018 457 N CA 1.014 54.076 53.050 0.021 0.000 0.858 457 N CB -0.156 38.339 38.487 0.012 0.000 0.989 457 N HN 0.264 nan 8.380 nan 0.000 0.426 458 L N 1.135 122.397 121.223 0.065 0.000 2.027 458 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 458 L C 2.005 178.946 176.870 0.118 0.000 1.074 458 L CA 1.365 56.279 54.840 0.122 0.000 0.745 458 L CB -0.863 41.273 42.059 0.128 0.000 0.898 458 L HN 0.237 nan 8.230 nan 0.000 0.433 459 L N -1.835 119.436 121.223 0.079 0.000 2.141 459 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 459 L C 2.449 179.351 176.870 0.053 0.000 1.094 459 L CA 0.990 55.869 54.840 0.065 0.000 0.763 459 L CB -0.491 41.593 42.059 0.042 0.000 0.908 459 L HN 0.316 nan 8.230 nan 0.000 0.437 460 M N -0.568 119.059 119.600 0.044 0.000 2.296 460 M HA -0.156 4.324 4.480 -0.000 0.000 0.265 460 M C 2.165 178.508 176.300 0.073 0.000 1.064 460 M CA 1.376 56.697 55.300 0.034 0.000 1.109 460 M CB -0.117 32.506 32.600 0.038 0.000 1.396 460 M HN 0.279 nan 8.290 nan 0.000 0.430 461 L N -0.002 121.273 121.223 0.086 0.000 2.201 461 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 461 L C 2.178 179.142 176.870 0.157 0.000 1.105 461 L CA 0.659 55.561 54.840 0.104 0.000 0.775 461 L CB -0.425 41.538 42.059 -0.160 0.000 0.913 461 L HN 0.364 nan 8.230 nan 0.000 0.440 462 L N -1.152 120.151 121.223 0.133 0.000 2.127 462 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 462 L C 2.640 179.546 176.870 0.059 0.000 1.089 462 L CA 0.958 55.870 54.840 0.119 0.000 0.757 462 L CB -0.610 41.499 42.059 0.084 0.000 0.899 462 L HN 0.208 nan 8.230 nan 0.000 0.434 463 S N -1.083 114.602 115.700 -0.024 0.000 2.382 463 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 463 S C 1.774 176.293 174.600 -0.135 0.000 1.027 463 S CA 1.309 59.430 58.200 -0.131 0.000 0.991 463 S CB -0.318 62.721 63.200 -0.268 0.000 0.823 463 S HN 0.550 nan 8.310 nan 0.000 0.469 464 H N -0.112 118.997 119.070 0.064 0.000 2.428 464 H HA 0.089 4.645 4.556 -0.000 0.000 0.296 464 H C 2.034 177.428 175.328 0.110 0.000 1.062 464 H CA 1.153 57.260 56.048 0.099 0.000 1.350 464 H CB -0.055 29.726 29.762 0.032 0.000 1.403 464 H HN 0.150 nan 8.280 nan 0.000 0.533 465 V N 0.690 120.725 119.914 0.202 0.000 2.358 465 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 465 V C 2.452 178.611 176.094 0.108 0.000 1.047 465 V CA 1.844 64.243 62.300 0.163 0.000 1.035 465 V CB -0.349 31.581 31.823 0.178 0.000 0.658 465 V HN 0.245 nan 8.190 nan 0.000 0.452 466 R N 0.058 120.613 120.500 0.092 0.000 2.083 466 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 466 R C 2.370 178.734 176.300 0.107 0.000 1.137 466 R CA 2.031 58.169 56.100 0.065 0.000 0.951 466 R CB -0.917 29.405 30.300 0.037 0.000 0.851 466 R HN 0.652 nan 8.270 nan 0.000 0.434 467 H N -0.110 118.962 119.070 0.003 0.000 2.290 467 H HA 0.028 4.584 4.556 -0.000 0.000 0.298 467 H C 1.600 176.946 175.328 0.030 0.000 1.087 467 H CA 2.223 58.278 56.048 0.011 0.000 1.291 467 H CB -0.635 29.136 29.762 0.015 0.000 1.369 467 H HN 0.307 nan 8.280 nan 0.000 0.492 468 A N -0.765 122.062 122.820 0.011 0.000 1.972 468 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 468 A C 2.739 180.309 177.584 -0.024 0.000 1.169 468 A CA 1.809 53.811 52.037 -0.059 0.000 0.635 468 A CB -0.956 18.046 19.000 0.003 0.000 0.810 468 A HN 0.508 nan 8.150 nan 0.000 0.446 469 S N 0.092 115.790 115.700 -0.003 0.000 2.368 469 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 469 S C 1.905 176.472 174.600 -0.054 0.000 1.029 469 S CA 1.409 59.578 58.200 -0.051 0.000 0.988 469 S CB -0.498 62.665 63.200 -0.062 0.000 0.838 469 S HN 0.664 nan 8.310 nan 0.000 0.462 470 N N 1.338 120.040 118.700 0.004 0.000 2.188 470 N HA -0.004 4.736 4.740 -0.000 0.000 0.184 470 N C 1.608 177.132 175.510 0.024 0.000 1.018 470 N CA 0.826 53.889 53.050 0.022 0.000 0.858 470 N CB -0.230 38.307 38.487 0.084 0.000 0.989 470 N HN 0.343 nan 8.380 nan 0.000 0.426 471 K N 0.536 120.944 120.400 0.013 0.000 2.103 471 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 471 K C 2.008 178.633 176.600 0.040 0.000 1.052 471 K CA 0.712 57.008 56.287 0.013 0.000 0.945 471 K CB -0.703 31.765 32.500 -0.052 0.000 0.722 471 K HN 0.224 nan 8.250 nan 0.000 0.443 472 G N 1.107 109.914 108.800 0.012 0.000 2.402 472 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 472 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 472 G C 1.533 176.460 174.900 0.045 0.000 1.162 472 G CA 0.396 45.511 45.100 0.025 0.000 0.777 472 G HN 0.088 nan 8.290 nan 0.000 0.539 473 M N 0.555 120.147 119.600 -0.014 0.000 2.117 473 M HA -0.001 4.479 4.480 -0.000 0.000 0.262 473 M C 2.238 178.564 176.300 0.043 0.000 1.065 473 M CA 1.135 56.430 55.300 -0.008 0.000 1.114 473 M CB -1.081 31.480 32.600 -0.065 0.000 1.361 473 M HN 0.442 nan 8.290 nan 0.000 0.408 474 E N -0.694 119.533 120.200 0.044 0.000 2.051 474 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 474 E C 2.201 178.839 176.600 0.064 0.000 0.991 474 E CA 1.138 57.564 56.400 0.044 0.000 0.799 474 E CB -0.181 29.545 29.700 0.043 0.000 0.748 474 E HN 0.471 nan 8.360 nan 0.000 0.449 475 H N 0.566 119.640 119.070 0.007 0.000 2.387 475 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 475 H C 2.232 177.573 175.328 0.022 0.000 1.090 475 H CA 1.473 57.526 56.048 0.009 0.000 1.332 475 H CB -0.029 29.736 29.762 0.006 0.000 1.386 475 H HN 0.272 nan 8.280 nan 0.000 0.516 476 L N 0.764 122.131 121.223 0.239 0.000 2.056 476 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 476 L C 2.242 179.175 176.870 0.106 0.000 1.078 476 L CA 1.313 56.275 54.840 0.203 0.000 0.749 476 L CB -0.616 41.572 42.059 0.214 0.000 0.901 476 L HN 0.231 nan 8.230 nan 0.000 0.433 477 L N -0.420 120.841 121.223 0.063 0.000 2.478 477 L HA -0.002 4.338 4.340 -0.000 0.000 0.223 477 L C 1.056 177.921 176.870 -0.009 0.000 1.140 477 L CA 0.181 55.036 54.840 0.024 0.000 0.842 477 L CB -0.502 41.556 42.059 -0.001 0.000 0.953 477 L HN 0.304 nan 8.230 nan 0.000 0.452 478 N N 0.235 118.909 118.700 -0.043 0.000 2.322 478 N HA 0.128 4.868 4.740 -0.000 0.000 0.216 478 N C -0.016 175.429 175.510 -0.108 0.000 1.144 478 N CA 0.209 53.208 53.050 -0.085 0.000 0.830 478 N CB 0.431 38.837 38.487 -0.136 0.000 1.034 478 N HN 0.279 nan 8.380 nan 0.000 0.484 479 M N 0.817 120.382 119.600 -0.059 0.000 2.363 479 M HA 0.452 4.932 4.480 -0.000 0.000 0.343 479 M C -0.152 176.142 176.300 -0.010 0.000 1.165 479 M CA -0.256 55.019 55.300 -0.041 0.000 1.046 479 M CB 0.978 33.586 32.600 0.013 0.000 1.648 479 M HN -0.005 nan 8.290 nan 0.000 0.452 484 V N -1.088 118.838 119.914 0.019 0.000 3.302 484 V HA 0.726 4.846 4.120 -0.000 0.000 0.316 484 V C 0.774 176.882 176.094 0.023 0.000 1.111 484 V CA -0.804 61.509 62.300 0.022 0.000 1.029 484 V CB 1.219 33.062 31.823 0.033 0.000 1.170 484 V HN -0.178 nan 8.190 nan 0.000 0.452 485 V N 2.127 122.056 119.914 0.025 0.000 2.546 485 V HA 0.345 4.465 4.120 -0.000 0.000 0.284 485 V C -1.912 174.200 176.094 0.029 0.000 1.050 485 V CA -1.123 61.188 62.300 0.019 0.000 0.981 485 V CB 1.112 32.942 31.823 0.011 0.000 0.990 485 V HN 0.964 nan 8.190 nan 0.000 0.474 486 P HA 0.163 nan 4.420 nan 0.000 0.231 486 P C 0.892 178.194 177.300 0.002 0.000 1.811 486 P CA -0.042 63.077 63.100 0.032 0.000 1.051 486 P CB 0.602 32.317 31.700 0.026 0.000 1.951 487 V N 1.256 121.174 119.914 0.006 0.000 2.252 487 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 487 V C 2.180 178.159 176.094 -0.192 0.000 1.056 487 V CA 1.887 64.131 62.300 -0.094 0.000 1.022 487 V CB -1.729 30.058 31.823 -0.061 0.000 0.641 487 V HN 0.267 nan 8.190 nan 0.000 0.445 488 Y N 1.482 121.692 120.300 -0.151 0.000 2.128 488 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 488 Y C 2.462 178.292 175.900 -0.116 0.000 1.154 488 Y CA 2.114 60.130 58.100 -0.142 0.000 1.149 488 Y CB -0.446 38.052 38.460 0.063 0.000 0.976 488 Y HN 0.340 nan 8.280 nan 0.000 0.505 489 D N -0.085 120.258 120.400 -0.095 0.000 2.144 489 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 489 D C 2.314 178.497 176.300 -0.196 0.000 0.978 489 D CA 1.452 55.370 54.000 -0.138 0.000 0.833 489 D CB -0.345 40.452 40.800 -0.004 0.000 0.961 489 D HN 0.403 nan 8.370 nan 0.000 0.470 490 L N 0.459 121.579 121.223 -0.171 0.000 2.131 490 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 490 L C 2.436 179.168 176.870 -0.230 0.000 1.092 490 L CA 0.337 55.079 54.840 -0.163 0.000 0.759 490 L CB -0.271 41.709 42.059 -0.132 0.000 0.903 490 L HN 0.064 nan 8.230 nan 0.000 0.435 491 L N -0.171 120.838 121.223 -0.357 0.000 2.056 491 L HA -0.177 4.162 4.340 -0.000 0.000 0.207 491 L C 2.265 178.929 176.870 -0.343 0.000 1.078 491 L CA 1.678 56.268 54.840 -0.416 0.000 0.749 491 L CB -0.364 41.289 42.059 -0.678 0.000 0.901 491 L HN 0.107 nan 8.230 nan 0.000 0.433 492 L N -0.774 120.203 121.223 -0.409 0.000 2.131 492 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 492 L C 2.489 179.267 176.870 -0.154 0.000 1.092 492 L CA 1.294 55.962 54.840 -0.287 0.000 0.759 492 L CB -0.605 41.269 42.059 -0.308 0.000 0.903 492 L HN 0.400 nan 8.230 nan 0.000 0.435 493 E N -0.030 120.084 120.200 -0.143 0.000 2.047 493 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 493 E C 2.316 178.877 176.600 -0.066 0.000 0.987 493 E CA 1.203 57.552 56.400 -0.086 0.000 0.799 493 E CB -0.093 29.559 29.700 -0.080 0.000 0.752 493 E HN 0.471 nan 8.360 nan 0.000 0.449 494 M N 0.493 120.041 119.600 -0.088 0.000 2.159 494 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 494 M C 2.257 178.559 176.300 0.003 0.000 1.063 494 M CA 1.267 56.534 55.300 -0.056 0.000 1.110 494 M CB -0.198 32.346 32.600 -0.094 0.000 1.374 494 M HN 0.126 nan 8.290 nan 0.000 0.411 495 L N -0.375 120.838 121.223 -0.015 0.000 2.093 495 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 495 L C 2.225 179.130 176.870 0.057 0.000 1.085 495 L CA 0.775 55.650 54.840 0.058 0.000 0.755 495 L CB -0.844 41.218 42.059 0.004 0.000 0.904 495 L HN 0.385 nan 8.230 nan 0.000 0.435 496 N N 0.373 119.077 118.700 0.008 0.000 2.142 496 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 496 N C 1.912 177.431 175.510 0.015 0.000 1.023 496 N CA 1.459 54.510 53.050 0.002 0.000 0.852 496 N CB -0.031 38.449 38.487 -0.012 0.000 0.998 496 N HN 0.280 nan 8.380 nan 0.000 0.424 497 A N 0.594 123.430 122.820 0.027 0.000 1.902 497 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 497 A C 2.039 179.674 177.584 0.085 0.000 1.181 497 A CA 1.673 53.732 52.037 0.037 0.000 0.623 497 A CB -0.920 18.095 19.000 0.025 0.000 0.818 497 A HN 0.406 nan 8.150 nan 0.000 0.443 498 H N -0.154 118.916 119.070 -0.001 0.000 2.421 498 H HA -0.045 4.511 4.556 -0.000 0.000 0.298 498 H C 1.626 176.966 175.328 0.019 0.000 1.087 498 H CA 1.852 57.911 56.048 0.017 0.000 1.330 498 H CB -0.351 29.430 29.762 0.031 0.000 1.388 498 H HN 0.138 nan 8.280 nan 0.000 0.526 499 V N 0.148 120.005 119.914 -0.094 0.000 2.871 499 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 499 V C 2.261 178.311 176.094 -0.074 0.000 1.082 499 V CA 1.296 63.507 62.300 -0.149 0.000 1.105 499 V CB -0.210 31.567 31.823 -0.075 0.000 0.713 499 V HN 0.374 nan 8.190 nan 0.000 0.473 500 L N -0.782 120.424 121.223 -0.027 0.000 2.470 500 L HA 0.442 4.781 4.340 -0.000 0.000 0.219 500 L C 0.988 177.859 176.870 0.000 0.000 1.071 500 L CA 0.650 55.482 54.840 -0.013 0.000 0.850 500 L CB 0.043 42.100 42.059 -0.003 0.000 1.040 500 L HN 0.332 nan 8.230 nan 0.000 0.475 501 R N 0.000 120.512 120.500 0.020 0.000 2.786 501 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 501 R CA 0.000 nan 56.100 nan 0.000 0.921 501 R CB 0.000 nan 30.300 nan 0.000 0.687 501 R HN 0.000 nan 8.270 nan 0.000 0.535