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 1u9e_1_B DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXXXXXS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNAHVLR 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.799 176.870 -0.118 0.000 1.165 263 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 263 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 264 S N 3.819 119.428 115.700 -0.153 0.000 2.593 264 S HA 0.574 5.041 4.470 -0.006 0.000 0.269 264 S C -1.942 172.468 174.600 -0.316 0.000 1.334 264 S CA -0.605 57.461 58.200 -0.225 0.000 1.015 264 S CB 0.873 63.922 63.200 -0.252 0.000 0.912 264 S HN 0.582 nan 8.310 nan 0.000 0.541 265 P HA -0.136 nan 4.420 nan 0.000 0.216 265 P C 1.468 178.383 177.300 -0.642 0.000 1.153 265 P CA 1.397 64.222 63.100 -0.459 0.000 0.858 265 P CB 0.052 31.464 31.700 -0.480 0.000 0.789 266 E N -0.125 119.426 120.200 -1.081 0.000 2.031 266 E HA -0.250 4.096 4.350 -0.006 0.000 0.193 266 E C 2.053 178.420 176.600 -0.390 0.000 0.994 266 E CA 1.195 56.997 56.400 -0.997 0.000 0.800 266 E CB -0.343 28.780 29.700 -0.961 0.000 0.752 266 E HN 0.251 nan 8.360 nan 0.000 0.447 267 Q N -0.057 119.561 119.800 -0.303 0.000 2.181 267 Q HA -0.185 4.151 4.340 -0.006 0.000 0.205 267 Q C 2.279 178.193 176.000 -0.143 0.000 0.980 267 Q CA 1.072 56.773 55.803 -0.169 0.000 0.862 267 Q CB -0.111 28.543 28.738 -0.140 0.000 0.905 267 Q HN 0.285 nan 8.270 nan 0.000 0.429 268 L N -0.056 121.061 121.223 -0.177 0.000 2.093 268 L HA -0.107 4.230 4.340 -0.006 0.000 0.208 268 L C 2.009 178.816 176.870 -0.105 0.000 1.085 268 L CA 1.338 56.096 54.840 -0.136 0.000 0.755 268 L CB -0.352 41.618 42.059 -0.147 0.000 0.904 268 L HN -0.034 nan 8.230 nan 0.000 0.435 269 V N -0.822 119.026 119.914 -0.110 0.000 2.379 269 V HA -0.227 3.890 4.120 -0.006 0.000 0.245 269 V C 2.477 178.561 176.094 -0.016 0.000 1.044 269 V CA 1.205 63.482 62.300 -0.038 0.000 1.036 269 V CB -0.523 31.331 31.823 0.052 0.000 0.664 269 V HN 0.316 nan 8.190 nan 0.000 0.453 270 L N -0.032 121.177 121.223 -0.022 0.000 2.131 270 L HA -0.120 4.216 4.340 -0.006 0.000 0.210 270 L C 2.549 179.418 176.870 -0.002 0.000 1.092 270 L CA 2.078 56.921 54.840 0.005 0.000 0.759 270 L CB -1.404 40.654 42.059 -0.002 0.000 0.903 270 L HN 0.335 nan 8.230 nan 0.000 0.435 271 T N -0.639 113.898 114.554 -0.029 0.000 2.777 271 T HA -0.118 4.228 4.350 -0.006 0.000 0.266 271 T C 2.001 176.691 174.700 -0.017 0.000 1.040 271 T CA 1.066 63.148 62.100 -0.029 0.000 1.141 271 T CB -0.205 68.630 68.868 -0.055 0.000 0.868 271 T HN 0.194 nan 8.240 nan 0.000 0.444 272 L N 0.514 121.722 121.223 -0.025 0.000 2.093 272 L HA 0.011 4.347 4.340 -0.006 0.000 0.208 272 L C 2.466 179.364 176.870 0.047 0.000 1.085 272 L CA 0.868 55.712 54.840 0.007 0.000 0.755 272 L CB -0.557 41.489 42.059 -0.021 0.000 0.904 272 L HN 0.237 nan 8.230 nan 0.000 0.435 273 L N 0.195 121.432 121.223 0.023 0.000 2.046 273 L HA -0.255 4.082 4.340 -0.006 0.000 0.208 273 L C 2.665 179.587 176.870 0.087 0.000 1.077 273 L CA 1.709 56.583 54.840 0.057 0.000 0.747 273 L CB -0.174 41.929 42.059 0.074 0.000 0.896 273 L HN 0.353 nan 8.230 nan 0.000 0.432 274 E N -0.182 120.056 120.200 0.064 0.000 2.150 274 E HA -0.209 4.138 4.350 -0.006 0.000 0.193 274 E C 1.877 178.524 176.600 0.079 0.000 0.985 274 E CA 0.951 57.387 56.400 0.061 0.000 0.814 274 E CB -0.079 29.644 29.700 0.037 0.000 0.752 274 E HN 0.573 nan 8.360 nan 0.000 0.466 275 A N 1.017 123.895 122.820 0.096 0.000 2.167 275 A HA -0.030 4.286 4.320 -0.006 0.000 0.214 275 A C 0.802 178.556 177.584 0.282 0.000 1.151 275 A CA 0.100 52.232 52.037 0.159 0.000 0.735 275 A CB -0.131 18.931 19.000 0.103 0.000 0.802 275 A HN 0.146 nan 8.150 nan 0.000 0.467 276 E N 1.682 122.003 120.200 0.201 0.000 2.558 276 E HA 0.052 4.399 4.350 -0.006 0.000 0.255 276 E C -2.082 174.578 176.600 0.101 0.000 0.968 276 E CA -1.310 55.174 56.400 0.140 0.000 0.939 276 E CB 0.369 30.148 29.700 0.133 0.000 0.921 276 E HN 0.391 nan 8.360 nan 0.000 0.477 277 P HA 0.195 nan 4.420 nan 0.000 0.272 277 P C -2.402 174.871 177.300 -0.045 0.000 1.230 277 P CA -1.103 62.001 63.100 0.005 0.000 0.788 277 P CB -0.068 31.628 31.700 -0.006 0.000 0.949 278 P HA 0.184 nan 4.420 nan 0.000 0.277 278 P C -0.314 176.951 177.300 -0.059 0.000 1.240 278 P CA -0.204 62.819 63.100 -0.129 0.000 0.798 278 P CB 0.509 32.106 31.700 -0.171 0.000 0.979 279 H N 0.065 119.077 119.070 -0.097 0.000 2.975 279 H HA 0.125 4.677 4.556 -0.007 0.000 0.303 279 H C 0.078 175.374 175.328 -0.053 0.000 1.023 279 H CA -0.752 55.259 56.048 -0.062 0.000 1.473 279 H CB 0.565 30.306 29.762 -0.035 0.000 1.498 279 H HN 0.119 nan 8.280 nan 0.000 0.549 280 V N 6.846 126.795 119.914 0.059 0.000 2.508 280 V HA -0.013 4.103 4.120 -0.006 0.000 0.281 280 V C 0.470 176.599 176.094 0.058 0.000 1.041 280 V CA -0.073 62.273 62.300 0.078 0.000 1.016 280 V CB 0.491 32.387 31.823 0.121 0.000 0.984 280 V HN 0.521 nan 8.190 nan 0.000 0.478 281 L N 6.571 127.832 121.223 0.063 0.000 2.265 281 L HA 0.595 4.931 4.340 -0.006 0.000 0.288 281 L C -0.409 176.487 176.870 0.043 0.000 1.058 281 L CA -0.249 54.620 54.840 0.048 0.000 0.809 281 L CB 1.241 43.327 42.059 0.045 0.000 1.179 281 L HN 0.541 nan 8.230 nan 0.000 0.429 282 I N 1.892 122.486 120.570 0.040 0.000 2.569 282 I HA 0.373 4.539 4.170 -0.006 0.000 0.290 282 I C -0.377 175.764 176.117 0.040 0.000 1.088 282 I CA 0.070 61.394 61.300 0.040 0.000 1.047 282 I CB 2.264 40.292 38.000 0.048 0.000 1.237 282 I HN 0.391 nan 8.210 nan 0.000 0.421 283 S N 6.493 122.212 115.700 0.032 0.000 2.537 283 S HA 0.455 4.921 4.470 -0.006 0.000 0.275 283 S C -0.083 174.531 174.600 0.024 0.000 1.272 283 S CA -0.607 57.606 58.200 0.022 0.000 1.050 283 S CB 0.698 63.903 63.200 0.007 0.000 0.961 283 S HN 0.616 nan 8.310 nan 0.000 0.496 284 R N 3.914 124.423 120.500 0.014 0.000 2.449 284 R HA 0.120 4.456 4.340 -0.006 0.000 0.296 284 R C -2.181 174.040 176.300 -0.132 0.000 1.047 284 R CA -1.260 54.827 56.100 -0.023 0.000 1.018 284 R CB 0.065 30.351 30.300 -0.024 0.000 0.962 284 R HN 0.366 nan 8.270 nan 0.000 0.428 285 P HA -0.061 nan 4.420 nan 0.000 0.266 285 P C 0.051 177.215 177.300 -0.227 0.000 1.186 285 P CA 0.092 63.067 63.100 -0.208 0.000 0.767 285 P CB 0.818 32.370 31.700 -0.245 0.000 0.820 286 S N 1.526 117.145 115.700 -0.136 0.000 2.365 286 S HA -0.098 4.369 4.470 -0.006 0.000 0.221 286 S C 1.261 175.781 174.600 -0.133 0.000 1.037 286 S CA 1.404 59.538 58.200 -0.110 0.000 1.060 286 S CB -0.656 62.503 63.200 -0.068 0.000 0.974 286 S HN 0.841 nan 8.310 nan 0.000 0.427 287 A N 2.303 125.047 122.820 -0.126 0.000 2.313 287 A HA 0.513 4.830 4.320 -0.006 0.000 0.261 287 A C -2.413 175.063 177.584 -0.180 0.000 1.090 287 A CA -1.344 50.625 52.037 -0.114 0.000 0.807 287 A CB -0.592 18.366 19.000 -0.071 0.000 1.055 287 A HN 0.168 nan 8.150 nan 0.000 0.492 288 P HA 0.156 nan 4.420 nan 0.000 0.267 288 P C -0.559 176.687 177.300 -0.089 0.000 1.200 288 P CA 0.191 63.224 63.100 -0.111 0.000 0.772 288 P CB 0.104 31.794 31.700 -0.017 0.000 0.855 289 F N 0.839 120.792 119.950 0.004 0.000 2.628 289 F HA 0.117 4.639 4.527 -0.007 0.000 0.362 289 F C 1.638 177.436 175.800 -0.003 0.000 1.148 289 F CA 0.802 58.802 58.000 0.000 0.000 1.352 289 F CB -0.229 38.772 39.000 0.002 0.000 1.081 289 F HN 0.239 nan 8.300 nan 0.000 0.605 290 T N -1.361 113.328 114.554 0.224 0.000 2.926 290 T HA 0.294 4.641 4.350 -0.006 0.000 0.289 290 T C 0.843 175.604 174.700 0.101 0.000 1.054 290 T CA -0.801 61.368 62.100 0.116 0.000 1.015 290 T CB 1.621 70.531 68.868 0.071 0.000 1.167 290 T HN 0.698 nan 8.240 nan 0.000 0.526 291 E N 0.327 120.557 120.200 0.049 0.000 2.097 291 E HA -0.196 4.151 4.350 -0.006 0.000 0.196 291 E C 2.201 178.820 176.600 0.032 0.000 1.000 291 E CA 1.506 57.919 56.400 0.022 0.000 0.804 291 E CB -0.471 29.232 29.700 0.006 0.000 0.740 291 E HN 0.763 nan 8.360 nan 0.000 0.454 292 A N 0.648 123.492 122.820 0.041 0.000 1.897 292 A HA -0.162 4.154 4.320 -0.006 0.000 0.215 292 A C 2.310 179.937 177.584 0.071 0.000 1.181 292 A CA 1.867 53.930 52.037 0.043 0.000 0.620 292 A CB -0.655 18.364 19.000 0.032 0.000 0.821 292 A HN 0.434 nan 8.150 nan 0.000 0.443 293 S N -0.757 115.008 115.700 0.108 0.000 2.423 293 S HA -0.143 4.324 4.470 -0.006 0.000 0.231 293 S C 2.034 176.776 174.600 0.236 0.000 1.014 293 S CA 1.515 59.812 58.200 0.160 0.000 0.965 293 S CB -0.497 62.801 63.200 0.164 0.000 0.785 293 S HN 0.544 nan 8.310 nan 0.000 0.495 294 M N 0.389 120.103 119.600 0.190 0.000 2.123 294 M HA 0.060 4.537 4.480 -0.006 0.000 0.263 294 M C 1.969 178.238 176.300 -0.051 0.000 1.069 294 M CA 1.401 56.681 55.300 -0.034 0.000 1.133 294 M CB -0.177 32.269 32.600 -0.256 0.000 1.356 294 M HN 0.233 nan 8.290 nan 0.000 0.415 295 M N -0.502 119.098 119.600 0.000 0.000 2.296 295 M HA -0.158 4.319 4.480 -0.006 0.000 0.265 295 M C 2.131 178.462 176.300 0.052 0.000 1.064 295 M CA 1.388 56.702 55.300 0.024 0.000 1.109 295 M CB -1.093 31.531 32.600 0.040 0.000 1.396 295 M HN 0.412 nan 8.290 nan 0.000 0.430 296 M N 0.152 119.794 119.600 0.070 0.000 2.132 296 M HA -0.070 4.407 4.480 -0.006 0.000 0.263 296 M C 2.191 178.550 176.300 0.098 0.000 1.065 296 M CA 1.730 57.088 55.300 0.097 0.000 1.122 296 M CB -0.392 32.267 32.600 0.098 0.000 1.365 296 M HN 0.105 nan 8.290 nan 0.000 0.411 297 S N 0.147 115.898 115.700 0.086 0.000 2.368 297 S HA -0.026 4.440 4.470 -0.006 0.000 0.224 297 S C 1.867 176.469 174.600 0.003 0.000 1.029 297 S CA 1.263 59.504 58.200 0.067 0.000 0.988 297 S CB -0.521 62.757 63.200 0.130 0.000 0.838 297 S HN 0.497 nan 8.310 nan 0.000 0.462 298 L N 1.489 122.677 121.223 -0.058 0.000 2.093 298 L HA -0.112 4.225 4.340 -0.006 0.000 0.208 298 L C 2.905 179.806 176.870 0.052 0.000 1.085 298 L CA 1.565 56.358 54.840 -0.078 0.000 0.755 298 L CB -1.310 40.672 42.059 -0.128 0.000 0.904 298 L HN 0.481 nan 8.230 nan 0.000 0.435 299 T N -3.005 111.603 114.554 0.090 0.000 2.812 299 T HA -0.152 4.194 4.350 -0.006 0.000 0.264 299 T C 1.862 176.646 174.700 0.139 0.000 1.042 299 T CA 0.698 62.888 62.100 0.150 0.000 1.140 299 T CB -0.170 68.809 68.868 0.184 0.000 0.870 299 T HN 0.199 nan 8.240 nan 0.000 0.445 300 K N 0.346 120.810 120.400 0.107 0.000 2.148 300 K HA 0.091 4.407 4.320 -0.006 0.000 0.204 300 K C 2.134 178.742 176.600 0.013 0.000 1.050 300 K CA 0.865 57.164 56.287 0.021 0.000 0.942 300 K CB -0.295 32.218 32.500 0.021 0.000 0.724 300 K HN 0.213 nan 8.250 nan 0.000 0.446 301 L N 0.800 122.052 121.223 0.049 0.000 2.044 301 L HA -0.032 4.305 4.340 -0.006 0.000 0.205 301 L C 2.157 179.079 176.870 0.086 0.000 1.075 301 L CA 1.708 56.588 54.840 0.066 0.000 0.747 301 L CB -0.714 41.394 42.059 0.083 0.000 0.903 301 L HN 0.063 nan 8.230 nan 0.000 0.435 302 A N -0.599 122.289 122.820 0.114 0.000 1.883 302 A HA -0.318 3.999 4.320 -0.006 0.000 0.217 302 A C 2.088 179.716 177.584 0.073 0.000 1.186 302 A CA 2.109 54.233 52.037 0.147 0.000 0.624 302 A CB -1.203 17.928 19.000 0.219 0.000 0.822 302 A HN 0.602 nan 8.150 nan 0.000 0.444 303 D N -0.781 119.635 120.400 0.027 0.000 2.092 303 D HA -0.168 4.469 4.640 -0.006 0.000 0.193 303 D C 2.008 178.274 176.300 -0.057 0.000 0.994 303 D CA 1.815 55.789 54.000 -0.043 0.000 0.828 303 D CB -0.072 40.666 40.800 -0.104 0.000 0.963 303 D HN 0.465 nan 8.370 nan 0.000 0.450 304 K N -0.061 120.316 120.400 -0.038 0.000 2.057 304 K HA -0.132 4.184 4.320 -0.006 0.000 0.207 304 K C 2.221 178.831 176.600 0.017 0.000 1.049 304 K CA 1.216 57.483 56.287 -0.034 0.000 0.931 304 K CB -0.076 32.435 32.500 0.019 0.000 0.714 304 K HN 0.308 nan 8.250 nan 0.000 0.440 305 E N 0.774 121.031 120.200 0.094 0.000 2.150 305 E HA -0.130 4.216 4.350 -0.006 0.000 0.193 305 E C 2.022 178.688 176.600 0.110 0.000 0.985 305 E CA 0.602 57.095 56.400 0.155 0.000 0.814 305 E CB -0.017 29.762 29.700 0.131 0.000 0.752 305 E HN 0.242 nan 8.360 nan 0.000 0.466 306 L N 0.517 121.772 121.223 0.053 0.000 2.083 306 L HA -0.189 4.148 4.340 -0.006 0.000 0.209 306 L C 2.398 179.272 176.870 0.005 0.000 1.083 306 L CA 0.726 55.583 54.840 0.027 0.000 0.752 306 L CB -0.327 41.694 42.059 -0.063 0.000 0.899 306 L HN 0.066 nan 8.230 nan 0.000 0.433 307 V N -1.045 118.829 119.914 -0.067 0.000 2.358 307 V HA -0.284 3.833 4.120 -0.006 0.000 0.246 307 V C 2.443 178.484 176.094 -0.088 0.000 1.047 307 V CA 1.582 63.808 62.300 -0.123 0.000 1.035 307 V CB -0.775 30.902 31.823 -0.244 0.000 0.658 307 V HN 0.463 nan 8.190 nan 0.000 0.452 308 H N -1.097 118.008 119.070 0.058 0.000 2.462 308 H HA -0.014 4.539 4.556 -0.006 0.000 0.292 308 H C 2.166 177.572 175.328 0.129 0.000 1.049 308 H CA 1.642 57.739 56.048 0.081 0.000 1.334 308 H CB -0.150 29.652 29.762 0.067 0.000 1.404 308 H HN 0.376 nan 8.280 nan 0.000 0.544 309 M N 0.377 120.113 119.600 0.227 0.000 2.159 309 M HA -0.140 4.336 4.480 -0.006 0.000 0.263 309 M C 1.578 178.052 176.300 0.291 0.000 1.063 309 M CA 1.225 56.682 55.300 0.263 0.000 1.110 309 M CB 0.109 32.826 32.600 0.195 0.000 1.374 309 M HN 0.049 nan 8.290 nan 0.000 0.411 310 I N -0.111 120.560 120.570 0.168 0.000 2.286 310 I HA -0.207 3.959 4.170 -0.006 0.000 0.248 310 I C 2.345 178.520 176.117 0.096 0.000 1.115 310 I CA 1.230 62.597 61.300 0.113 0.000 1.392 310 I CB -1.740 36.309 38.000 0.082 0.000 1.065 310 I HN 0.288 nan 8.210 nan 0.000 0.418 311 S N -0.017 115.763 115.700 0.133 0.000 2.368 311 S HA -0.205 4.261 4.470 -0.006 0.000 0.224 311 S C 1.683 176.352 174.600 0.116 0.000 1.029 311 S CA 1.069 59.341 58.200 0.119 0.000 0.988 311 S CB -0.509 62.782 63.200 0.152 0.000 0.838 311 S HN 0.632 nan 8.310 nan 0.000 0.462 312 W N 2.875 124.169 121.300 -0.010 0.000 2.335 312 W HA -0.194 4.463 4.660 -0.005 0.000 0.311 312 W C 2.371 178.808 176.519 -0.138 0.000 1.213 312 W CA 1.423 58.738 57.345 -0.050 0.000 1.274 312 W CB -0.762 28.675 29.460 -0.037 0.000 1.148 312 W HN 0.235 nan 8.180 nan 0.000 0.498 313 A N 0.712 123.264 122.820 -0.447 0.000 1.933 313 A HA -0.211 4.105 4.320 -0.006 0.000 0.218 313 A C 1.942 179.042 177.584 -0.806 0.000 1.175 313 A CA 1.917 53.324 52.037 -1.050 0.000 0.628 313 A CB -0.768 17.621 19.000 -1.019 0.000 0.814 313 A HN 0.418 nan 8.150 nan 0.000 0.444 314 K N -0.349 119.880 120.400 -0.284 0.000 2.515 314 K HA -0.047 4.270 4.320 -0.006 0.000 0.196 314 K C 1.231 177.798 176.600 -0.055 0.000 1.038 314 K CA 1.003 57.300 56.287 0.016 0.000 0.967 314 K CB -0.031 32.514 32.500 0.076 0.000 0.780 314 K HN 0.449 nan 8.250 nan 0.000 0.483 315 K N 0.413 120.695 120.400 -0.197 0.000 2.361 315 K HA 0.176 4.493 4.320 -0.006 0.000 0.194 315 K C 0.320 176.786 176.600 -0.224 0.000 1.032 315 K CA -0.027 56.163 56.287 -0.162 0.000 1.048 315 K CB 0.486 32.910 32.500 -0.127 0.000 0.842 315 K HN 0.042 nan 8.250 nan 0.000 0.526 316 I N 4.056 124.405 120.570 -0.367 0.000 2.494 316 I HA 0.031 4.198 4.170 -0.006 0.000 0.289 316 I C -2.264 173.774 176.117 -0.132 0.000 1.106 316 I CA -2.059 59.040 61.300 -0.335 0.000 1.369 316 I CB 0.128 37.820 38.000 -0.514 0.000 1.410 316 I HN -0.240 nan 8.210 nan 0.000 0.523 317 P HA -0.130 nan 4.420 nan 0.000 0.252 317 P C 0.895 178.175 177.300 -0.034 0.000 1.147 317 P CA 1.107 64.168 63.100 -0.065 0.000 0.779 317 P CB 0.194 31.845 31.700 -0.082 0.000 0.733 318 G N 2.833 111.628 108.800 -0.009 0.000 2.195 318 G HA2 -0.380 3.576 3.960 -0.006 0.000 0.246 318 G HA3 -0.380 3.576 3.960 -0.006 0.000 0.246 318 G C 0.782 175.691 174.900 0.014 0.000 0.984 318 G CA 0.155 45.254 45.100 -0.002 0.000 0.633 318 G HN 0.493 nan 8.290 nan 0.000 0.525 319 F N 2.227 122.116 119.950 -0.102 0.000 2.095 319 F HA -0.059 4.465 4.527 -0.005 0.000 0.298 319 F C 2.712 178.470 175.800 -0.070 0.000 1.104 319 F CA 3.028 60.969 58.000 -0.100 0.000 1.232 319 F CB -0.342 38.567 39.000 -0.152 0.000 0.987 319 F HN 0.484 nan 8.300 nan 0.000 0.475 320 V N -2.130 117.756 119.914 -0.047 0.000 2.913 320 V HA -0.170 3.947 4.120 -0.006 0.000 0.260 320 V C 1.748 177.747 176.094 -0.158 0.000 1.098 320 V CA 1.915 64.143 62.300 -0.120 0.000 1.121 320 V CB -1.056 30.764 31.823 -0.006 0.000 0.714 320 V HN 0.418 nan 8.190 nan 0.000 0.487 321 E N 0.407 120.531 120.200 -0.127 0.000 2.358 321 E HA 0.152 4.498 4.350 -0.006 0.000 0.195 321 E C 0.811 177.328 176.600 -0.137 0.000 1.010 321 E CA 0.029 56.366 56.400 -0.105 0.000 0.856 321 E CB -0.023 29.641 29.700 -0.061 0.000 0.795 321 E HN 0.624 nan 8.360 nan 0.000 0.504 322 L N 1.107 122.202 121.223 -0.213 0.000 2.476 322 L HA 0.062 4.398 4.340 -0.006 0.000 0.255 322 L C 0.862 177.606 176.870 -0.209 0.000 1.218 322 L CA -0.535 54.178 54.840 -0.211 0.000 0.819 322 L CB 0.418 42.295 42.059 -0.303 0.000 1.119 322 L HN 0.037 nan 8.230 nan 0.000 0.485 323 S N 0.208 115.812 115.700 -0.161 0.000 2.592 323 S HA 0.099 4.566 4.470 -0.006 0.000 0.271 323 S C 0.781 175.270 174.600 -0.185 0.000 1.326 323 S CA -0.686 57.412 58.200 -0.171 0.000 1.024 323 S CB 1.070 64.191 63.200 -0.131 0.000 0.921 323 S HN 0.572 nan 8.310 nan 0.000 0.527 324 L N 1.268 122.348 121.223 -0.238 0.000 2.043 324 L HA -0.028 4.308 4.340 -0.006 0.000 0.212 324 L C 1.827 178.715 176.870 0.029 0.000 1.075 324 L CA 1.917 56.660 54.840 -0.162 0.000 0.752 324 L CB -0.714 41.215 42.059 -0.217 0.000 0.891 324 L HN 0.760 nan 8.230 nan 0.000 0.432 325 F N -0.089 119.839 119.950 -0.038 0.000 2.269 325 F HA -0.158 4.366 4.527 -0.006 0.000 0.301 325 F C 2.300 178.093 175.800 -0.012 0.000 1.082 325 F CA 0.902 58.893 58.000 -0.014 0.000 1.360 325 F CB -1.123 37.872 39.000 -0.008 0.000 1.041 325 F HN 0.232 nan 8.300 nan 0.000 0.512 326 D N -0.382 120.096 120.400 0.130 0.000 2.137 326 D HA -0.107 4.530 4.640 -0.006 0.000 0.202 326 D C 2.253 178.572 176.300 0.032 0.000 0.970 326 D CA 0.846 54.880 54.000 0.056 0.000 0.837 326 D CB -0.392 40.398 40.800 -0.016 0.000 0.981 326 D HN 0.313 nan 8.370 nan 0.000 0.475 327 Q N 0.227 119.984 119.800 -0.072 0.000 2.096 327 Q HA -0.104 4.233 4.340 -0.006 0.000 0.204 327 Q C 2.320 178.442 176.000 0.202 0.000 0.982 327 Q CA 0.952 56.720 55.803 -0.059 0.000 0.850 327 Q CB 0.005 28.582 28.738 -0.269 0.000 0.901 327 Q HN 0.132 nan 8.270 nan 0.000 0.422 328 V N 0.793 120.805 119.914 0.164 0.000 2.343 328 V HA -0.254 3.863 4.120 -0.006 0.000 0.247 328 V C 2.103 178.300 176.094 0.171 0.000 1.051 328 V CA 1.797 64.204 62.300 0.178 0.000 1.036 328 V CB -0.423 31.504 31.823 0.174 0.000 0.654 328 V HN 0.289 nan 8.190 nan 0.000 0.451 329 R N -0.606 119.986 120.500 0.153 0.000 2.148 329 R HA 0.019 4.356 4.340 -0.006 0.000 0.223 329 R C 2.213 178.609 176.300 0.160 0.000 1.088 329 R CA 0.942 57.124 56.100 0.137 0.000 0.985 329 R CB -0.248 30.115 30.300 0.104 0.000 0.880 329 R HN 0.433 nan 8.270 nan 0.000 0.451 330 L N 0.323 121.659 121.223 0.189 0.000 2.023 330 L HA -0.154 4.182 4.340 -0.006 0.000 0.205 330 L C 2.311 179.319 176.870 0.231 0.000 1.073 330 L CA 1.198 56.163 54.840 0.209 0.000 0.745 330 L CB -0.438 41.785 42.059 0.273 0.000 0.900 330 L HN 0.168 nan 8.230 nan 0.000 0.435 331 L N -0.325 121.057 121.223 0.265 0.000 2.017 331 L HA -0.219 4.118 4.340 -0.006 0.000 0.208 331 L C 2.586 179.651 176.870 0.324 0.000 1.073 331 L CA 1.410 56.413 54.840 0.272 0.000 0.745 331 L CB -0.515 41.692 42.059 0.246 0.000 0.894 331 L HN 0.296 nan 8.230 nan 0.000 0.432 332 E N -0.762 119.602 120.200 0.274 0.000 2.160 332 E HA -0.230 4.116 4.350 -0.006 0.000 0.195 332 E C 2.286 179.116 176.600 0.385 0.000 0.991 332 E CA 1.475 58.066 56.400 0.319 0.000 0.810 332 E CB -0.084 29.737 29.700 0.202 0.000 0.742 332 E HN 0.339 nan 8.360 nan 0.000 0.466 333 S N 0.127 115.978 115.700 0.252 0.000 2.446 333 S HA -0.077 4.390 4.470 -0.006 0.000 0.225 333 S C 2.020 176.683 174.600 0.104 0.000 1.016 333 S CA 0.991 59.289 58.200 0.163 0.000 0.943 333 S CB 0.015 63.291 63.200 0.125 0.000 0.786 333 S HN 0.534 nan 8.310 nan 0.000 0.508 334 C N 1.264 120.652 119.300 0.148 0.000 3.491 334 C HA 0.486 4.943 4.460 -0.006 0.000 0.298 334 C C 2.379 177.414 174.990 0.075 0.000 1.424 334 C CA -0.352 58.710 59.018 0.073 0.000 1.772 334 C CB -1.662 26.146 27.740 0.113 0.000 2.447 334 C HN 0.814 nan 8.230 nan 0.000 0.670 335 W N 1.720 123.069 121.300 0.081 0.000 2.304 335 W HA -0.258 4.398 4.660 -0.006 0.000 0.315 335 W C 1.885 178.437 176.519 0.054 0.000 1.233 335 W CA 1.630 59.018 57.345 0.072 0.000 1.261 335 W CB -1.345 28.159 29.460 0.074 0.000 1.150 335 W HN 0.362 nan 8.180 nan 0.000 0.494 336 M N 1.760 120.896 119.600 -0.773 0.000 2.229 336 M HA -0.072 4.404 4.480 -0.006 0.000 0.264 336 M C 2.105 178.252 176.300 -0.254 0.000 1.063 336 M CA 1.790 56.686 55.300 -0.673 0.000 1.114 336 M CB -0.703 31.246 32.600 -1.085 0.000 1.387 336 M HN 0.055 nan 8.290 nan 0.000 0.420 337 E N -1.021 119.063 120.200 -0.194 0.000 2.051 337 E HA -0.163 4.184 4.350 -0.006 0.000 0.192 337 E C 1.908 178.487 176.600 -0.034 0.000 0.991 337 E CA 1.620 57.974 56.400 -0.076 0.000 0.799 337 E CB -0.139 29.540 29.700 -0.034 0.000 0.748 337 E HN 0.369 nan 8.360 nan 0.000 0.449 338 V N 1.572 121.477 119.914 -0.015 0.000 2.307 338 V HA -0.257 3.860 4.120 -0.006 0.000 0.245 338 V C 2.389 178.453 176.094 -0.051 0.000 1.045 338 V CA 1.379 63.651 62.300 -0.046 0.000 1.024 338 V CB -0.462 31.339 31.823 -0.038 0.000 0.651 338 V HN 0.278 nan 8.190 nan 0.000 0.449 339 L N -0.993 120.236 121.223 0.011 0.000 2.042 339 L HA -0.260 4.076 4.340 -0.006 0.000 0.210 339 L C 2.512 179.373 176.870 -0.015 0.000 1.076 339 L CA 1.897 56.756 54.840 0.031 0.000 0.749 339 L CB -0.466 41.671 42.059 0.130 0.000 0.893 339 L HN 0.336 nan 8.230 nan 0.000 0.432 340 M N -1.753 117.829 119.600 -0.030 0.000 2.349 340 M HA -0.152 4.325 4.480 -0.006 0.000 0.266 340 M C 2.195 178.471 176.300 -0.039 0.000 1.076 340 M CA 1.119 56.386 55.300 -0.054 0.000 1.126 340 M CB -0.134 32.440 32.600 -0.044 0.000 1.392 340 M HN 0.239 nan 8.290 nan 0.000 0.440 341 M N 0.685 120.277 119.600 -0.014 0.000 2.132 341 M HA 0.027 4.503 4.480 -0.006 0.000 0.263 341 M C 1.979 178.317 176.300 0.064 0.000 1.065 341 M CA 1.724 57.030 55.300 0.011 0.000 1.122 341 M CB -0.917 31.677 32.600 -0.009 0.000 1.365 341 M HN 0.191 nan 8.290 nan 0.000 0.411 342 G N -0.009 108.821 108.800 0.050 0.000 2.408 342 G HA2 -0.165 3.791 3.960 -0.006 0.000 0.217 342 G HA3 -0.165 3.791 3.960 -0.006 0.000 0.217 342 G C 1.420 176.309 174.900 -0.018 0.000 1.150 342 G CA 1.010 46.166 45.100 0.093 0.000 0.776 342 G HN 0.501 nan 8.290 nan 0.000 0.542 343 L N 0.597 121.753 121.223 -0.111 0.000 1.989 343 L HA -0.002 4.334 4.340 -0.006 0.000 0.211 343 L C 2.829 179.557 176.870 -0.237 0.000 1.071 343 L CA 1.927 56.613 54.840 -0.257 0.000 0.749 343 L CB -0.469 41.357 42.059 -0.387 0.000 0.890 343 L HN 0.242 nan 8.230 nan 0.000 0.431 344 M N -1.774 117.736 119.600 -0.149 0.000 2.108 344 M HA -0.284 4.192 4.480 -0.006 0.000 0.261 344 M C 2.274 178.522 176.300 -0.087 0.000 1.066 344 M CA 2.337 57.579 55.300 -0.096 0.000 1.107 344 M CB -0.899 31.701 32.600 0.000 0.000 1.356 344 M HN 0.618 nan 8.290 nan 0.000 0.406 345 W N 1.854 122.955 121.300 -0.332 0.000 2.358 345 W HA -0.184 4.474 4.660 -0.003 0.000 0.303 345 W C 1.965 178.286 176.519 -0.329 0.000 1.208 345 W CA 1.309 58.379 57.345 -0.458 0.000 1.274 345 W CB -0.225 28.686 29.460 -0.915 0.000 1.138 345 W HN 0.181 nan 8.180 nan 0.000 0.515 346 R N -0.014 120.290 120.500 -0.328 0.000 2.148 346 R HA -0.067 4.270 4.340 -0.006 0.000 0.223 346 R C 2.008 178.089 176.300 -0.365 0.000 1.088 346 R CA 1.511 57.379 56.100 -0.386 0.000 0.985 346 R CB -0.387 29.734 30.300 -0.299 0.000 0.880 346 R HN 0.017 nan 8.270 nan 0.000 0.451 347 S N 0.545 116.067 115.700 -0.296 0.000 2.556 347 S HA 0.023 4.489 4.470 -0.006 0.000 0.216 347 S C 1.470 176.007 174.600 -0.106 0.000 0.970 347 S CA -0.198 57.875 58.200 -0.211 0.000 0.912 347 S CB 0.105 63.177 63.200 -0.214 0.000 0.790 347 S HN 0.123 nan 8.310 nan 0.000 0.504 348 I N 3.280 123.734 120.570 -0.194 0.000 2.145 348 I HA -0.255 3.912 4.170 -0.006 0.000 0.244 348 I C 0.905 176.961 176.117 -0.101 0.000 1.075 348 I CA 1.757 62.958 61.300 -0.164 0.000 1.332 348 I CB -0.058 37.720 38.000 -0.370 0.000 1.033 348 I HN 0.147 nan 8.210 nan 0.000 0.410 349 D N -1.154 119.195 120.400 -0.085 0.000 2.325 349 D HA 0.049 4.685 4.640 -0.006 0.000 0.225 349 D C -0.141 175.987 176.300 -0.286 0.000 1.096 349 D CA 0.311 54.216 54.000 -0.158 0.000 0.844 349 D CB -0.218 40.439 40.800 -0.238 0.000 0.925 349 D HN 0.500 nan 8.370 nan 0.000 0.513 350 H N 0.514 119.513 119.070 -0.118 0.000 2.348 350 H HA 0.221 4.775 4.556 -0.004 0.000 0.232 350 H C -2.267 173.021 175.328 -0.068 0.000 1.419 350 H CA -1.701 54.295 56.048 -0.088 0.000 1.416 350 H CB 0.643 30.348 29.762 -0.095 0.000 1.510 350 H HN -0.032 nan 8.280 nan 0.000 0.507 351 P HA -0.011 nan 4.420 nan 0.000 0.266 351 P C 1.224 178.538 177.300 0.023 0.000 1.193 351 P CA 1.336 64.442 63.100 0.010 0.000 0.770 351 P CB 1.022 32.719 31.700 -0.006 0.000 0.836 352 G N 0.875 109.688 108.800 0.020 0.000 2.257 352 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.267 352 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.267 352 G C 0.190 175.108 174.900 0.030 0.000 0.984 352 G CA 0.762 45.880 45.100 0.029 0.000 0.626 352 G HN 0.649 nan 8.290 nan 0.000 0.540 353 K N -0.208 120.205 120.400 0.022 0.000 2.207 353 K HA 0.810 5.126 4.320 -0.006 0.000 0.255 353 K C -0.251 176.303 176.600 -0.078 0.000 0.941 353 K CA -0.580 55.709 56.287 0.004 0.000 0.825 353 K CB 1.372 33.896 32.500 0.041 0.000 1.119 353 K HN 0.134 nan 8.250 nan 0.000 0.430 354 L N 4.636 125.786 121.223 -0.122 0.000 2.318 354 L HA 0.427 4.763 4.340 -0.006 0.000 0.277 354 L C -0.588 176.123 176.870 -0.264 0.000 1.008 354 L CA -0.711 53.954 54.840 -0.292 0.000 0.846 354 L CB 1.006 42.812 42.059 -0.421 0.000 1.220 354 L HN 0.446 nan 8.230 nan 0.000 0.423 355 I N 3.649 124.018 120.570 -0.336 0.000 2.227 355 I HA 0.026 4.193 4.170 -0.006 0.000 0.297 355 I C 0.915 176.863 176.117 -0.283 0.000 1.173 355 I CA 0.167 61.304 61.300 -0.271 0.000 1.356 355 I CB -0.462 37.324 38.000 -0.357 0.000 1.485 355 I HN 0.560 nan 8.210 nan 0.000 0.604 356 F N 2.972 122.816 119.950 -0.177 0.000 2.216 356 F HA 0.038 4.562 4.527 -0.006 0.000 0.300 356 F C 1.399 177.108 175.800 -0.152 0.000 1.085 356 F CA 0.868 58.777 58.000 -0.150 0.000 1.326 356 F CB 0.117 39.050 39.000 -0.112 0.000 1.027 356 F HN 0.513 nan 8.300 nan 0.000 0.497 357 A N -1.990 120.851 122.820 0.036 0.000 2.608 357 A HA 0.480 4.797 4.320 -0.006 0.000 0.292 357 A C -2.073 175.482 177.584 -0.049 0.000 1.066 357 A CA -1.094 50.914 52.037 -0.049 0.000 0.676 357 A CB 0.217 19.228 19.000 0.017 0.000 1.277 357 A HN -0.158 nan 8.150 nan 0.000 0.413 358 P HA -0.193 nan 4.420 nan 0.000 0.218 358 P C 0.434 177.730 177.300 -0.006 0.000 1.154 358 P CA 2.301 65.388 63.100 -0.021 0.000 0.872 358 P CB 0.279 31.993 31.700 0.023 0.000 0.790 359 D N -2.100 118.308 120.400 0.015 0.000 2.559 359 D HA 0.118 4.755 4.640 -0.006 0.000 0.234 359 D C -0.385 175.948 176.300 0.055 0.000 1.226 359 D CA -0.170 53.846 54.000 0.027 0.000 0.830 359 D CB -0.511 40.303 40.800 0.022 0.000 1.028 359 D HN -0.119 nan 8.370 nan 0.000 0.492 360 L N 1.164 122.431 121.223 0.073 0.000 2.625 360 L HA 0.377 4.714 4.340 -0.006 0.000 0.255 360 L C -1.366 175.598 176.870 0.157 0.000 1.493 360 L CA -0.592 54.329 54.840 0.135 0.000 0.796 360 L CB 1.126 43.263 42.059 0.130 0.000 1.064 360 L HN -0.197 nan 8.230 nan 0.000 0.516 361 V N 3.067 123.054 119.914 0.122 0.000 2.372 361 V HA 0.292 4.408 4.120 -0.006 0.000 0.261 361 V C 0.385 176.571 176.094 0.153 0.000 1.055 361 V CA -0.245 62.112 62.300 0.095 0.000 0.930 361 V CB 0.966 32.808 31.823 0.032 0.000 1.031 361 V HN 0.320 nan 8.190 nan 0.000 0.479 362 L N 4.029 125.356 121.223 0.174 0.000 2.289 362 L HA 0.505 4.842 4.340 -0.006 0.000 0.285 362 L C 0.074 177.026 176.870 0.136 0.000 1.049 362 L CA -0.466 54.473 54.840 0.165 0.000 0.804 362 L CB 1.460 43.606 42.059 0.145 0.000 1.195 362 L HN 0.504 nan 8.230 nan 0.000 0.428 363 D N 1.967 122.459 120.400 0.154 0.000 2.283 363 D HA 0.071 4.707 4.640 -0.006 0.000 0.248 363 D C 1.015 177.418 176.300 0.173 0.000 1.072 363 D CA -0.364 53.714 54.000 0.130 0.000 0.929 363 D CB 1.280 42.150 40.800 0.116 0.000 1.182 363 D HN 0.309 nan 8.370 nan 0.000 0.433 364 R N 2.054 122.643 120.500 0.149 0.000 2.139 364 R HA -0.177 4.160 4.340 -0.006 0.000 0.243 364 R C 0.838 177.235 176.300 0.161 0.000 1.145 364 R CA 1.899 58.114 56.100 0.192 0.000 0.976 364 R CB -0.437 29.936 30.300 0.122 0.000 0.866 364 R HN 0.654 nan 8.270 nan 0.000 0.449 365 D N -0.209 120.257 120.400 0.110 0.000 2.117 365 D HA -0.163 4.474 4.640 -0.006 0.000 0.198 365 D C 1.331 177.666 176.300 0.057 0.000 0.982 365 D CA 1.099 55.142 54.000 0.070 0.000 0.828 365 D CB -0.706 40.131 40.800 0.061 0.000 0.967 365 D HN 0.385 nan 8.370 nan 0.000 0.464 366 E N 0.308 120.564 120.200 0.093 0.000 2.331 366 E HA -0.051 4.296 4.350 -0.006 0.000 0.199 366 E C 1.883 178.457 176.600 -0.042 0.000 1.008 366 E CA 0.822 57.264 56.400 0.071 0.000 0.843 366 E CB -0.386 29.391 29.700 0.128 0.000 0.761 366 E HN 0.515 nan 8.360 nan 0.000 0.507 367 G N 0.775 109.526 108.800 -0.082 0.000 2.990 367 G HA2 -0.156 3.801 3.960 -0.006 0.000 0.206 367 G HA3 -0.156 3.801 3.960 -0.006 0.000 0.206 367 G C 1.203 175.914 174.900 -0.315 0.000 1.169 367 G CA 0.054 44.882 45.100 -0.452 0.000 0.819 367 G HN 0.002 nan 8.290 nan 0.000 0.517 368 K N 0.169 120.480 120.400 -0.148 0.000 2.352 368 K HA 0.048 4.365 4.320 -0.006 0.000 0.194 368 K C 2.179 178.734 176.600 -0.075 0.000 1.038 368 K CA 0.480 56.708 56.287 -0.097 0.000 1.023 368 K CB -0.245 32.228 32.500 -0.044 0.000 0.840 368 K HN 0.491 nan 8.250 nan 0.000 0.519 369 C N -0.220 119.037 119.300 -0.072 0.000 2.539 369 C HA 0.262 4.718 4.460 -0.006 0.000 0.271 369 C C 0.838 175.797 174.990 -0.053 0.000 1.412 369 C CA -0.697 58.301 59.018 -0.034 0.000 1.729 369 C CB -1.099 26.648 27.740 0.013 0.000 1.739 369 C HN -0.134 nan 8.230 nan 0.000 0.570 370 V N 2.022 121.874 119.914 -0.102 0.000 2.407 370 V HA 0.290 4.407 4.120 -0.006 0.000 0.291 370 V C 0.044 176.113 176.094 -0.042 0.000 1.018 370 V CA -0.364 61.892 62.300 -0.073 0.000 0.842 370 V CB 1.415 33.169 31.823 -0.114 0.000 0.996 370 V HN 0.481 nan 8.190 nan 0.000 0.426 371 E N 4.172 124.369 120.200 -0.005 0.000 2.491 371 E HA 0.224 4.571 4.350 -0.006 0.000 0.250 371 E C 1.147 177.795 176.600 0.079 0.000 1.061 371 E CA 0.976 57.378 56.400 0.004 0.000 0.942 371 E CB 0.003 29.690 29.700 -0.022 0.000 0.957 371 E HN 1.149 nan 8.360 nan 0.000 0.480 372 G N 4.425 113.254 108.800 0.049 0.000 2.143 372 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.249 372 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.249 372 G C 0.513 175.442 174.900 0.048 0.000 0.981 372 G CA 0.279 45.435 45.100 0.093 0.000 0.665 372 G HN 0.669 nan 8.290 nan 0.000 0.528 373 I N -0.680 119.803 120.570 -0.145 0.000 3.265 373 I HA 0.231 4.397 4.170 -0.006 0.000 0.282 373 I C 2.402 178.222 176.117 -0.495 0.000 1.207 373 I CA 0.637 61.634 61.300 -0.505 0.000 1.449 373 I CB 0.052 37.652 38.000 -0.665 0.000 1.121 373 I HN 0.237 nan 8.210 nan 0.000 0.442 374 L N 1.388 122.379 121.223 -0.386 0.000 2.043 374 L HA -0.282 4.054 4.340 -0.006 0.000 0.212 374 L C 2.300 179.126 176.870 -0.074 0.000 1.075 374 L CA 2.257 56.943 54.840 -0.257 0.000 0.752 374 L CB -0.621 41.351 42.059 -0.144 0.000 0.891 374 L HN 0.339 nan 8.230 nan 0.000 0.432 375 E N -0.224 119.936 120.200 -0.067 0.000 2.038 375 E HA -0.275 4.072 4.350 -0.006 0.000 0.195 375 E C 2.195 178.805 176.600 0.016 0.000 1.000 375 E CA 2.208 58.598 56.400 -0.017 0.000 0.803 375 E CB -0.319 29.367 29.700 -0.024 0.000 0.750 375 E HN 0.657 nan 8.360 nan 0.000 0.448 376 I N 0.270 120.841 120.570 0.002 0.000 2.286 376 I HA -0.244 3.922 4.170 -0.006 0.000 0.248 376 I C 2.088 178.342 176.117 0.227 0.000 1.115 376 I CA 0.767 62.106 61.300 0.065 0.000 1.392 376 I CB -0.287 37.722 38.000 0.016 0.000 1.065 376 I HN 0.131 nan 8.210 nan 0.000 0.418 377 F N 1.050 120.971 119.950 -0.047 0.000 2.146 377 F HA -0.197 4.326 4.527 -0.006 0.000 0.298 377 F C 2.370 178.166 175.800 -0.008 0.000 1.096 377 F CA 1.122 59.117 58.000 -0.010 0.000 1.275 377 F CB -0.886 38.113 39.000 -0.001 0.000 1.008 377 F HN 0.125 nan 8.300 nan 0.000 0.480 378 D N 0.226 120.740 120.400 0.190 0.000 2.097 378 D HA -0.185 4.451 4.640 -0.006 0.000 0.195 378 D C 2.365 178.707 176.300 0.071 0.000 0.989 378 D CA 1.789 55.851 54.000 0.102 0.000 0.827 378 D CB -0.447 40.395 40.800 0.069 0.000 0.966 378 D HN 0.334 nan 8.370 nan 0.000 0.456 379 M N -0.595 119.042 119.600 0.062 0.000 2.229 379 M HA -0.031 4.446 4.480 -0.006 0.000 0.264 379 M C 2.156 178.491 176.300 0.058 0.000 1.063 379 M CA 1.245 56.577 55.300 0.052 0.000 1.114 379 M CB -0.470 32.150 32.600 0.033 0.000 1.387 379 M HN -0.100 nan 8.290 nan 0.000 0.420 380 L N 0.693 121.941 121.223 0.041 0.000 2.093 380 L HA -0.098 4.238 4.340 -0.006 0.000 0.208 380 L C 2.508 179.379 176.870 0.001 0.000 1.085 380 L CA 1.037 55.879 54.840 0.004 0.000 0.755 380 L CB -0.472 41.541 42.059 -0.076 0.000 0.904 380 L HN 0.372 nan 8.230 nan 0.000 0.435 381 L N -0.859 120.367 121.223 0.005 0.000 2.109 381 L HA -0.136 4.201 4.340 -0.006 0.000 0.207 381 L C 2.819 179.711 176.870 0.037 0.000 1.086 381 L CA 0.907 55.752 54.840 0.008 0.000 0.760 381 L CB -0.628 41.443 42.059 0.019 0.000 0.910 381 L HN 0.213 nan 8.230 nan 0.000 0.437 382 A N -0.118 122.732 122.820 0.050 0.000 1.845 382 A HA -0.223 4.093 4.320 -0.006 0.000 0.215 382 A C 2.366 179.990 177.584 0.066 0.000 1.195 382 A CA 2.482 54.553 52.037 0.056 0.000 0.616 382 A CB -1.094 17.944 19.000 0.063 0.000 0.832 382 A HN 0.354 nan 8.150 nan 0.000 0.443 383 T N -0.005 114.605 114.554 0.093 0.000 2.699 383 T HA -0.155 4.191 4.350 -0.006 0.000 0.268 383 T C 1.986 176.782 174.700 0.160 0.000 1.036 383 T CA 2.025 64.179 62.100 0.091 0.000 1.147 383 T CB -0.695 68.272 68.868 0.165 0.000 0.862 383 T HN 0.582 nan 8.240 nan 0.000 0.446 384 T N 1.845 116.509 114.554 0.183 0.000 2.684 384 T HA -0.116 4.231 4.350 -0.006 0.000 0.267 384 T C 2.412 177.211 174.700 0.164 0.000 1.036 384 T CA 1.545 63.768 62.100 0.206 0.000 1.148 384 T CB -0.459 68.452 68.868 0.070 0.000 0.863 384 T HN 0.329 nan 8.240 nan 0.000 0.436 385 S N 0.692 116.443 115.700 0.085 0.000 2.382 385 S HA -0.085 4.381 4.470 -0.006 0.000 0.228 385 S C 2.125 176.752 174.600 0.044 0.000 1.027 385 S CA 0.973 59.206 58.200 0.055 0.000 0.991 385 S CB -0.228 62.991 63.200 0.032 0.000 0.823 385 S HN 0.253 nan 8.310 nan 0.000 0.469 386 R N 1.122 121.625 120.500 0.006 0.000 2.075 386 R HA 0.043 4.379 4.340 -0.006 0.000 0.232 386 R C 1.618 177.880 176.300 -0.063 0.000 1.126 386 R CA 1.451 57.503 56.100 -0.080 0.000 0.963 386 R CB -1.078 29.101 30.300 -0.203 0.000 0.858 386 R HN 0.360 nan 8.270 nan 0.000 0.435 387 F N 0.468 120.434 119.950 0.026 0.000 2.171 387 F HA -0.008 4.515 4.527 -0.007 0.000 0.300 387 F C 2.523 178.358 175.800 0.058 0.000 1.090 387 F CA 1.679 59.712 58.000 0.054 0.000 1.293 387 F CB -0.438 38.617 39.000 0.092 0.000 1.013 387 F HN 0.073 nan 8.300 nan 0.000 0.486 388 R N 0.554 121.186 120.500 0.219 0.000 2.066 388 R HA -0.197 4.139 4.340 -0.006 0.000 0.232 388 R C 2.260 178.608 176.300 0.081 0.000 1.131 388 R CA 1.782 57.953 56.100 0.118 0.000 0.955 388 R CB -0.441 29.896 30.300 0.061 0.000 0.851 388 R HN 0.354 nan 8.270 nan 0.000 0.432 389 E N 0.397 120.631 120.200 0.057 0.000 2.118 389 E HA -0.204 4.142 4.350 -0.006 0.000 0.195 389 E C 1.781 178.403 176.600 0.037 0.000 0.992 389 E CA 1.252 57.670 56.400 0.030 0.000 0.804 389 E CB -0.037 29.667 29.700 0.007 0.000 0.741 389 E HN 0.413 nan 8.360 nan 0.000 0.458 390 L N 0.216 121.473 121.223 0.057 0.000 2.492 390 L HA 0.047 4.383 4.340 -0.006 0.000 0.223 390 L C 0.371 177.300 176.870 0.099 0.000 1.132 390 L CA 0.331 55.210 54.840 0.066 0.000 0.850 390 L CB -0.081 42.019 42.059 0.069 0.000 0.966 390 L HN 0.052 nan 8.230 nan 0.000 0.454 391 K N 0.920 121.391 120.400 0.117 0.000 3.393 391 K HA -0.193 4.123 4.320 -0.006 0.000 0.272 391 K C -0.160 176.546 176.600 0.177 0.000 1.004 391 K CA 0.058 56.418 56.287 0.121 0.000 0.764 391 K CB -1.624 30.922 32.500 0.076 0.000 1.373 391 K HN 0.085 nan 8.250 nan 0.000 0.458 392 L N 1.578 122.959 121.223 0.264 0.000 2.540 392 L HA -0.063 4.274 4.340 -0.006 0.000 0.276 392 L C 0.541 177.621 176.870 0.351 0.000 1.212 392 L CA 1.057 56.081 54.840 0.305 0.000 0.893 392 L CB 0.508 42.791 42.059 0.373 0.000 1.138 392 L HN 0.126 nan 8.230 nan 0.000 0.491 393 Q N 2.849 122.785 119.800 0.227 0.000 2.205 393 Q HA 0.105 4.442 4.340 -0.006 0.000 0.249 393 Q C 0.554 176.648 176.000 0.155 0.000 0.948 393 Q CA -0.474 55.479 55.803 0.251 0.000 0.895 393 Q CB 1.218 30.044 28.738 0.146 0.000 1.249 393 Q HN 0.793 nan 8.270 nan 0.000 0.458 394 H N 2.081 121.254 119.070 0.170 0.000 2.265 394 H HA -0.175 4.378 4.556 -0.005 0.000 0.295 394 H C 1.183 176.470 175.328 -0.069 0.000 1.084 394 H CA 2.438 58.493 56.048 0.011 0.000 1.261 394 H CB 0.473 30.372 29.762 0.229 0.000 1.360 394 H HN 0.373 nan 8.280 nan 0.000 0.487 395 K N 0.587 120.975 120.400 -0.021 0.000 2.103 395 K HA -0.124 4.193 4.320 -0.006 0.000 0.207 395 K C 2.327 178.860 176.600 -0.112 0.000 1.048 395 K CA 1.723 57.962 56.287 -0.079 0.000 0.930 395 K CB -0.096 32.433 32.500 0.048 0.000 0.716 395 K HN 0.565 nan 8.250 nan 0.000 0.444 396 E N -0.987 119.168 120.200 -0.076 0.000 2.051 396 E HA -0.231 4.115 4.350 -0.006 0.000 0.192 396 E C 1.900 178.399 176.600 -0.169 0.000 0.991 396 E CA 1.334 57.693 56.400 -0.069 0.000 0.799 396 E CB -0.366 29.332 29.700 -0.004 0.000 0.748 396 E HN 0.377 nan 8.360 nan 0.000 0.449 397 Y N 2.011 122.045 120.300 -0.442 0.000 2.114 397 Y HA -0.252 4.296 4.550 -0.005 0.000 0.282 397 Y C 1.944 177.541 175.900 -0.505 0.000 1.165 397 Y CA 1.456 59.164 58.100 -0.653 0.000 1.148 397 Y CB -0.412 37.213 38.460 -1.392 0.000 0.972 397 Y HN -0.061 nan 8.280 nan 0.000 0.504 398 L N -0.889 119.873 121.223 -0.768 0.000 2.012 398 L HA -0.325 4.011 4.340 -0.006 0.000 0.210 398 L C 2.667 179.309 176.870 -0.381 0.000 1.073 398 L CA 1.635 56.084 54.840 -0.652 0.000 0.748 398 L CB -1.010 40.810 42.059 -0.398 0.000 0.891 398 L HN 0.386 nan 8.230 nan 0.000 0.431 399 C N -1.234 117.916 119.300 -0.250 0.000 2.446 399 C HA -0.099 4.358 4.460 -0.006 0.000 0.277 399 C C 2.825 177.739 174.990 -0.127 0.000 1.275 399 C CA 0.263 59.201 59.018 -0.134 0.000 1.727 399 C CB -0.489 27.211 27.740 -0.067 0.000 2.010 399 C HN 0.341 nan 8.230 nan 0.000 0.486 400 V N 1.212 121.026 119.914 -0.166 0.000 2.332 400 V HA -0.263 3.853 4.120 -0.006 0.000 0.248 400 V C 2.527 178.548 176.094 -0.123 0.000 1.055 400 V CA 2.192 64.425 62.300 -0.111 0.000 1.038 400 V CB -0.670 31.099 31.823 -0.090 0.000 0.651 400 V HN 0.575 nan 8.190 nan 0.000 0.450 401 K N 0.007 120.247 120.400 -0.267 0.000 2.097 401 K HA -0.138 4.178 4.320 -0.006 0.000 0.206 401 K C 2.123 178.765 176.600 0.070 0.000 1.049 401 K CA 1.442 57.603 56.287 -0.211 0.000 0.933 401 K CB -0.271 31.913 32.500 -0.526 0.000 0.717 401 K HN 0.456 nan 8.250 nan 0.000 0.442 402 A N 0.550 123.437 122.820 0.112 0.000 1.968 402 A HA -0.073 4.243 4.320 -0.006 0.000 0.217 402 A C 1.989 179.605 177.584 0.054 0.000 1.169 402 A CA 1.067 53.199 52.037 0.158 0.000 0.638 402 A CB -0.311 18.705 19.000 0.027 0.000 0.812 402 A HN 0.289 nan 8.150 nan 0.000 0.446 403 M N -0.637 118.975 119.600 0.021 0.000 2.175 403 M HA -0.028 4.448 4.480 -0.006 0.000 0.264 403 M C 1.941 178.268 176.300 0.045 0.000 1.063 403 M CA 1.249 56.560 55.300 0.019 0.000 1.119 403 M CB -0.410 32.194 32.600 0.007 0.000 1.377 403 M HN 0.382 nan 8.290 nan 0.000 0.415 404 I N 0.072 120.676 120.570 0.056 0.000 2.208 404 I HA -0.306 3.861 4.170 -0.006 0.000 0.245 404 I C 2.406 178.581 176.117 0.096 0.000 1.097 404 I CA 1.054 62.396 61.300 0.069 0.000 1.363 404 I CB -0.364 37.670 38.000 0.057 0.000 1.051 404 I HN 0.290 nan 8.210 nan 0.000 0.413 405 L N 0.750 122.054 121.223 0.135 0.000 2.027 405 L HA -0.133 4.203 4.340 -0.006 0.000 0.206 405 L C 2.166 179.103 176.870 0.110 0.000 1.074 405 L CA 1.833 56.757 54.840 0.140 0.000 0.745 405 L CB -0.419 41.720 42.059 0.133 0.000 0.898 405 L HN 0.115 nan 8.230 nan 0.000 0.433 406 L N -0.309 120.960 121.223 0.077 0.000 2.465 406 L HA -0.085 4.252 4.340 -0.006 0.000 0.224 406 L C 1.915 178.827 176.870 0.070 0.000 1.145 406 L CA 0.996 55.884 54.840 0.079 0.000 0.834 406 L CB -0.609 41.476 42.059 0.042 0.000 0.944 406 L HN 0.509 nan 8.230 nan 0.000 0.451 407 N N -0.184 118.556 118.700 0.066 0.000 2.236 407 N HA -0.046 4.690 4.740 -0.006 0.000 0.196 407 N C 0.990 176.538 175.510 0.063 0.000 1.114 407 N CA 0.210 53.294 53.050 0.057 0.000 0.859 407 N CB 0.489 39.004 38.487 0.047 0.000 0.982 407 N HN 0.175 nan 8.380 nan 0.000 0.493 408 S N -0.210 115.538 115.700 0.079 0.000 2.815 408 S HA 0.034 4.501 4.470 -0.006 0.000 0.254 408 S C 0.917 175.566 174.600 0.082 0.000 1.197 408 S CA -0.488 57.760 58.200 0.080 0.000 1.216 408 S CB 0.222 63.480 63.200 0.096 0.000 0.871 408 S HN 0.104 nan 8.310 nan 0.000 0.473 409 S N 1.937 117.679 115.700 0.070 0.000 2.894 409 S HA 0.113 4.580 4.470 -0.006 0.000 0.231 409 S C 0.937 175.571 174.600 0.058 0.000 0.971 409 S CA -0.206 58.033 58.200 0.065 0.000 1.005 409 S CB -0.732 62.500 63.200 0.054 0.000 0.799 409 S HN 0.512 nan 8.310 nan 0.000 0.527 423 S N 1.385 117.089 115.700 0.006 0.000 2.365 423 S HA -0.144 4.322 4.470 -0.006 0.000 0.225 423 S C 1.839 176.451 174.600 0.020 0.000 1.039 423 S CA 2.041 60.251 58.200 0.016 0.000 1.033 423 S CB -0.303 62.909 63.200 0.020 0.000 0.887 423 S HN 0.502 nan 8.310 nan 0.000 0.447 424 R N 1.186 121.694 120.500 0.014 0.000 2.152 424 R HA 0.108 4.444 4.340 -0.006 0.000 0.232 424 R C 2.290 178.610 176.300 0.032 0.000 1.117 424 R CA 1.265 57.374 56.100 0.016 0.000 0.981 424 R CB -0.374 29.926 30.300 -0.000 0.000 0.870 424 R HN 0.518 nan 8.270 nan 0.000 0.451 425 K N -0.014 120.403 120.400 0.028 0.000 2.167 425 K HA -0.043 4.273 4.320 -0.006 0.000 0.203 425 K C 1.702 178.342 176.600 0.066 0.000 1.052 425 K CA 0.633 56.952 56.287 0.053 0.000 0.956 425 K CB -0.035 32.475 32.500 0.018 0.000 0.735 425 K HN 0.060 nan 8.250 nan 0.000 0.451 426 L N 1.214 122.460 121.223 0.038 0.000 2.046 426 L HA -0.074 4.263 4.340 -0.006 0.000 0.208 426 L C 2.195 179.094 176.870 0.048 0.000 1.077 426 L CA 1.971 56.833 54.840 0.037 0.000 0.747 426 L CB -0.624 41.455 42.059 0.032 0.000 0.896 426 L HN 0.214 nan 8.230 nan 0.000 0.432 427 A N -1.354 121.500 122.820 0.058 0.000 1.877 427 A HA -0.318 3.998 4.320 -0.006 0.000 0.216 427 A C 2.301 179.938 177.584 0.088 0.000 1.186 427 A CA 1.890 53.964 52.037 0.062 0.000 0.620 427 A CB -1.064 17.971 19.000 0.059 0.000 0.822 427 A HN 0.692 nan 8.150 nan 0.000 0.443 428 H N -0.598 118.471 119.070 -0.002 0.000 2.387 428 H HA -0.043 4.510 4.556 -0.006 0.000 0.299 428 H C 1.627 176.951 175.328 -0.008 0.000 1.090 428 H CA 1.711 57.755 56.048 -0.007 0.000 1.332 428 H CB -0.209 29.546 29.762 -0.012 0.000 1.386 428 H HN 0.290 nan 8.280 nan 0.000 0.516 429 L N -0.306 120.879 121.223 -0.063 0.000 2.083 429 L HA -0.104 4.232 4.340 -0.006 0.000 0.209 429 L C 2.390 179.201 176.870 -0.099 0.000 1.083 429 L CA 1.069 55.838 54.840 -0.119 0.000 0.752 429 L CB -0.995 41.046 42.059 -0.030 0.000 0.899 429 L HN 0.331 nan 8.230 nan 0.000 0.433 430 L N -0.477 120.721 121.223 -0.041 0.000 2.141 430 L HA -0.146 4.190 4.340 -0.006 0.000 0.209 430 L C 2.083 178.930 176.870 -0.038 0.000 1.094 430 L CA 1.577 56.403 54.840 -0.024 0.000 0.763 430 L CB -0.766 41.298 42.059 0.008 0.000 0.908 430 L HN 0.289 nan 8.230 nan 0.000 0.437 431 N N -0.124 118.547 118.700 -0.050 0.000 2.331 431 N HA -0.022 4.714 4.740 -0.006 0.000 0.180 431 N C 1.823 177.282 175.510 -0.085 0.000 1.019 431 N CA 1.201 54.226 53.050 -0.042 0.000 0.881 431 N CB -0.323 38.163 38.487 -0.001 0.000 0.972 431 N HN 0.481 nan 8.380 nan 0.000 0.435 432 A N 0.554 123.273 122.820 -0.168 0.000 1.877 432 A HA -0.077 4.239 4.320 -0.006 0.000 0.216 432 A C 2.378 179.898 177.584 -0.107 0.000 1.186 432 A CA 1.370 53.302 52.037 -0.175 0.000 0.620 432 A CB -0.803 18.046 19.000 -0.252 0.000 0.822 432 A HN 0.083 nan 8.150 nan 0.000 0.443 433 V N -0.181 119.679 119.914 -0.091 0.000 2.343 433 V HA -0.223 3.893 4.120 -0.006 0.000 0.247 433 V C 2.712 178.788 176.094 -0.030 0.000 1.051 433 V CA 2.428 64.691 62.300 -0.062 0.000 1.036 433 V CB -1.402 30.387 31.823 -0.057 0.000 0.654 433 V HN 0.597 nan 8.190 nan 0.000 0.451 434 T N -0.563 113.978 114.554 -0.023 0.000 2.720 434 T HA -0.222 4.124 4.350 -0.006 0.000 0.268 434 T C 1.752 176.463 174.700 0.018 0.000 1.037 434 T CA 1.701 63.802 62.100 0.001 0.000 1.144 434 T CB -0.403 68.467 68.868 0.004 0.000 0.864 434 T HN 0.447 nan 8.240 nan 0.000 0.444 435 D N 0.946 121.349 120.400 0.004 0.000 2.149 435 D HA -0.045 4.591 4.640 -0.006 0.000 0.198 435 D C 2.327 178.667 176.300 0.066 0.000 0.990 435 D CA 1.213 55.228 54.000 0.025 0.000 0.839 435 D CB -0.231 40.562 40.800 -0.012 0.000 0.948 435 D HN 0.407 nan 8.370 nan 0.000 0.460 436 A N 0.692 123.531 122.820 0.033 0.000 1.898 436 A HA -0.139 4.178 4.320 -0.006 0.000 0.216 436 A C 2.158 179.849 177.584 0.177 0.000 1.181 436 A CA 0.892 52.977 52.037 0.080 0.000 0.620 436 A CB -0.648 18.350 19.000 -0.005 0.000 0.819 436 A HN 0.258 nan 8.150 nan 0.000 0.442 437 L N 0.128 121.407 121.223 0.093 0.000 2.017 437 L HA -0.109 4.228 4.340 -0.006 0.000 0.208 437 L C 2.355 179.282 176.870 0.096 0.000 1.073 437 L CA 1.972 56.858 54.840 0.078 0.000 0.745 437 L CB -0.652 41.427 42.059 0.035 0.000 0.894 437 L HN 0.148 nan 8.230 nan 0.000 0.432 438 V N -1.201 118.773 119.914 0.099 0.000 2.392 438 V HA -0.312 3.805 4.120 -0.006 0.000 0.249 438 V C 2.173 178.342 176.094 0.126 0.000 1.059 438 V CA 2.080 64.434 62.300 0.090 0.000 1.051 438 V CB -1.051 30.822 31.823 0.084 0.000 0.658 438 V HN 0.782 nan 8.190 nan 0.000 0.455 439 W N 0.455 121.749 121.300 -0.010 0.000 2.381 439 W HA -0.164 4.493 4.660 -0.005 0.000 0.301 439 W C 2.271 178.788 176.519 -0.004 0.000 1.205 439 W CA 1.953 59.294 57.345 -0.007 0.000 1.285 439 W CB -0.362 29.091 29.460 -0.011 0.000 1.133 439 W HN 0.041 nan 8.180 nan 0.000 0.521 440 V N 1.427 121.399 119.914 0.097 0.000 2.287 440 V HA -0.347 3.769 4.120 -0.006 0.000 0.248 440 V C 2.243 178.236 176.094 -0.169 0.000 1.053 440 V CA 2.263 64.498 62.300 -0.108 0.000 1.027 440 V CB -0.958 30.902 31.823 0.062 0.000 0.646 440 V HN 0.217 nan 8.190 nan 0.000 0.447 441 I N 0.447 120.974 120.570 -0.072 0.000 2.286 441 I HA -0.235 3.932 4.170 -0.006 0.000 0.248 441 I C 2.636 178.690 176.117 -0.104 0.000 1.115 441 I CA 1.428 62.690 61.300 -0.063 0.000 1.392 441 I CB -0.594 37.396 38.000 -0.017 0.000 1.065 441 I HN 0.296 nan 8.210 nan 0.000 0.418 442 A N 0.537 123.275 122.820 -0.136 0.000 1.933 442 A HA -0.235 4.081 4.320 -0.006 0.000 0.218 442 A C 2.251 179.707 177.584 -0.213 0.000 1.175 442 A CA 1.456 53.406 52.037 -0.146 0.000 0.628 442 A CB -0.464 18.458 19.000 -0.130 0.000 0.814 442 A HN 0.313 nan 8.150 nan 0.000 0.444 443 K N 0.657 120.841 120.400 -0.359 0.000 2.616 443 K HA -0.049 4.267 4.320 -0.006 0.000 0.192 443 K C 1.687 178.161 176.600 -0.211 0.000 1.031 443 K CA 0.939 57.003 56.287 -0.371 0.000 1.004 443 K CB -0.132 31.988 32.500 -0.633 0.000 0.810 443 K HN 0.657 nan 8.250 nan 0.000 0.497 444 S N -1.609 114.002 115.700 -0.149 0.000 2.470 444 S HA 0.101 4.568 4.470 -0.006 0.000 0.222 444 S C 1.390 175.949 174.600 -0.068 0.000 1.024 444 S CA 0.426 58.574 58.200 -0.087 0.000 0.931 444 S CB 0.269 63.434 63.200 -0.057 0.000 0.791 444 S HN 0.382 nan 8.310 nan 0.000 0.513 445 G N 1.870 110.626 108.800 -0.074 0.000 2.132 445 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.234 445 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.234 445 G C 0.055 174.933 174.900 -0.036 0.000 0.989 445 G CA 0.127 45.194 45.100 -0.053 0.000 0.676 445 G HN 1.008 nan 8.290 nan 0.000 0.522 446 I N -0.487 120.063 120.570 -0.033 0.000 2.713 446 I HA 0.730 4.897 4.170 -0.006 0.000 0.300 446 I C 1.041 177.146 176.117 -0.019 0.000 1.009 446 I CA -0.346 60.941 61.300 -0.022 0.000 1.305 446 I CB 1.242 39.231 38.000 -0.017 0.000 1.430 446 I HN 0.420 nan 8.210 nan 0.000 0.546 447 S N 2.460 118.152 115.700 -0.013 0.000 2.558 447 S HA -0.076 4.390 4.470 -0.006 0.000 0.287 447 S C 1.324 175.919 174.600 -0.009 0.000 1.321 447 S CA 0.148 58.342 58.200 -0.010 0.000 1.048 447 S CB 1.102 64.298 63.200 -0.007 0.000 0.844 447 S HN 0.923 nan 8.310 nan 0.000 0.512 448 S N 1.656 117.352 115.700 -0.007 0.000 2.380 448 S HA -0.235 4.231 4.470 -0.006 0.000 0.229 448 S C 1.940 176.539 174.600 -0.002 0.000 1.043 448 S CA 1.705 59.903 58.200 -0.004 0.000 1.038 448 S CB -0.644 62.556 63.200 -0.000 0.000 0.872 448 S HN 0.771 nan 8.310 nan 0.000 0.456 449 Q N 0.169 119.967 119.800 -0.002 0.000 2.050 449 Q HA -0.065 4.271 4.340 -0.006 0.000 0.202 449 Q C 2.354 178.353 176.000 -0.002 0.000 0.980 449 Q CA 1.408 57.210 55.803 -0.001 0.000 0.840 449 Q CB -0.514 28.223 28.738 -0.001 0.000 0.898 449 Q HN 0.608 nan 8.270 nan 0.000 0.424 450 Q N 0.161 119.959 119.800 -0.004 0.000 2.291 450 Q HA -0.100 4.236 4.340 -0.006 0.000 0.205 450 Q C 1.862 177.860 176.000 -0.004 0.000 0.970 450 Q CA 0.901 56.701 55.803 -0.004 0.000 0.876 450 Q CB -0.006 28.728 28.738 -0.005 0.000 0.935 450 Q HN 0.509 nan 8.270 nan 0.000 0.455 451 Q N -0.556 119.241 119.800 -0.005 0.000 2.083 451 Q HA -0.029 4.307 4.340 -0.006 0.000 0.198 451 Q C 2.168 178.169 176.000 0.002 0.000 0.969 451 Q CA 1.165 56.965 55.803 -0.004 0.000 0.838 451 Q CB 0.172 28.905 28.738 -0.008 0.000 0.900 451 Q HN 0.227 nan 8.270 nan 0.000 0.436 452 S N 0.542 116.244 115.700 0.003 0.000 2.368 452 S HA -0.147 4.319 4.470 -0.006 0.000 0.225 452 S C 1.806 176.407 174.600 0.003 0.000 1.030 452 S CA 1.086 59.289 58.200 0.005 0.000 0.999 452 S CB -0.107 63.096 63.200 0.004 0.000 0.844 452 S HN 0.213 nan 8.310 nan 0.000 0.459 453 M N 1.399 120.999 119.600 0.000 0.000 2.132 453 M HA 0.017 4.493 4.480 -0.006 0.000 0.263 453 M C 2.024 178.323 176.300 -0.003 0.000 1.065 453 M CA 1.298 56.596 55.300 -0.003 0.000 1.122 453 M CB -0.418 32.180 32.600 -0.004 0.000 1.365 453 M HN 0.204 nan 8.290 nan 0.000 0.411 454 R N -0.467 120.034 120.500 0.002 0.000 2.092 454 R HA -0.144 4.193 4.340 -0.006 0.000 0.231 454 R C 1.991 178.298 176.300 0.012 0.000 1.119 454 R CA 1.309 57.414 56.100 0.007 0.000 0.970 454 R CB -0.531 29.776 30.300 0.012 0.000 0.864 454 R HN 0.356 nan 8.270 nan 0.000 0.440 455 L N 0.739 121.969 121.223 0.011 0.000 2.046 455 L HA -0.019 4.317 4.340 -0.006 0.000 0.208 455 L C 2.236 179.111 176.870 0.010 0.000 1.077 455 L CA 2.147 56.996 54.840 0.015 0.000 0.747 455 L CB -0.682 41.386 42.059 0.015 0.000 0.896 455 L HN 0.278 nan 8.230 nan 0.000 0.432 456 A N -0.477 122.344 122.820 0.001 0.000 1.873 456 A HA -0.178 4.139 4.320 -0.006 0.000 0.215 456 A C 2.083 179.653 177.584 -0.023 0.000 1.186 456 A CA 1.613 53.646 52.037 -0.007 0.000 0.616 456 A CB -0.777 18.218 19.000 -0.008 0.000 0.823 456 A HN 0.592 nan 8.150 nan 0.000 0.442 457 N N 0.198 118.882 118.700 -0.028 0.000 2.149 457 N HA -0.115 4.622 4.740 -0.006 0.000 0.188 457 N C 1.674 177.137 175.510 -0.078 0.000 1.019 457 N CA 1.340 54.355 53.050 -0.058 0.000 0.857 457 N CB -0.431 38.028 38.487 -0.046 0.000 0.997 457 N HN 0.512 nan 8.380 nan 0.000 0.426 458 L N 0.542 121.753 121.223 -0.020 0.000 2.044 458 L HA -0.035 4.302 4.340 -0.006 0.000 0.205 458 L C 2.229 179.113 176.870 0.023 0.000 1.075 458 L CA 0.696 55.554 54.840 0.029 0.000 0.747 458 L CB -0.357 41.757 42.059 0.092 0.000 0.903 458 L HN 0.086 nan 8.230 nan 0.000 0.435 459 L N -1.119 120.112 121.223 0.012 0.000 2.141 459 L HA -0.182 4.154 4.340 -0.006 0.000 0.209 459 L C 2.575 179.435 176.870 -0.016 0.000 1.094 459 L CA 0.989 55.838 54.840 0.015 0.000 0.763 459 L CB -0.376 41.692 42.059 0.016 0.000 0.908 459 L HN 0.325 nan 8.230 nan 0.000 0.437 460 M N -0.348 119.219 119.600 -0.055 0.000 2.279 460 M HA -0.200 4.277 4.480 -0.006 0.000 0.264 460 M C 2.052 178.252 176.300 -0.166 0.000 1.062 460 M CA 1.545 56.797 55.300 -0.081 0.000 1.099 460 M CB -0.156 32.388 32.600 -0.093 0.000 1.394 460 M HN 0.284 nan 8.290 nan 0.000 0.426 461 L N -0.476 120.603 121.223 -0.241 0.000 2.395 461 L HA -0.129 4.207 4.340 -0.006 0.000 0.218 461 L C 2.082 178.901 176.870 -0.086 0.000 1.130 461 L CA 0.338 54.949 54.840 -0.382 0.000 0.826 461 L CB -0.458 41.250 42.059 -0.586 0.000 0.941 461 L HN 0.348 nan 8.230 nan 0.000 0.451 462 L N -0.837 120.399 121.223 0.021 0.000 2.079 462 L HA -0.230 4.106 4.340 -0.006 0.000 0.210 462 L C 2.687 179.620 176.870 0.104 0.000 1.081 462 L CA 1.064 55.957 54.840 0.088 0.000 0.752 462 L CB -0.528 41.572 42.059 0.070 0.000 0.896 462 L HN 0.234 nan 8.230 nan 0.000 0.433 463 S N -1.353 114.412 115.700 0.108 0.000 2.370 463 S HA -0.209 4.257 4.470 -0.006 0.000 0.226 463 S C 1.768 176.508 174.600 0.233 0.000 1.033 463 S CA 1.135 59.427 58.200 0.152 0.000 1.011 463 S CB -0.482 62.814 63.200 0.160 0.000 0.852 463 S HN 0.555 nan 8.310 nan 0.000 0.457 464 H N -0.143 118.948 119.070 0.035 0.000 2.457 464 H HA 0.007 4.559 4.556 -0.006 0.000 0.294 464 H C 2.036 177.422 175.328 0.096 0.000 1.064 464 H CA 1.188 57.276 56.048 0.066 0.000 1.330 464 H CB 0.009 29.782 29.762 0.019 0.000 1.395 464 H HN 0.238 nan 8.280 nan 0.000 0.541 465 V N 0.884 120.930 119.914 0.220 0.000 2.407 465 V HA -0.181 3.936 4.120 -0.006 0.000 0.245 465 V C 2.469 178.624 176.094 0.102 0.000 1.041 465 V CA 1.520 63.911 62.300 0.153 0.000 1.040 465 V CB -0.355 31.559 31.823 0.153 0.000 0.671 465 V HN 0.208 nan 8.190 nan 0.000 0.455 466 R N -0.138 120.428 120.500 0.110 0.000 2.096 466 R HA -0.173 4.163 4.340 -0.006 0.000 0.235 466 R C 2.313 178.678 176.300 0.108 0.000 1.127 466 R CA 1.877 58.025 56.100 0.079 0.000 0.968 466 R CB -0.862 29.485 30.300 0.079 0.000 0.861 466 R HN 0.706 nan 8.270 nan 0.000 0.440 467 H N -0.895 118.184 119.070 0.016 0.000 2.299 467 H HA -0.028 4.524 4.556 -0.006 0.000 0.302 467 H C 1.635 176.958 175.328 -0.009 0.000 1.078 467 H CA 1.231 57.276 56.048 -0.005 0.000 1.323 467 H CB 0.089 29.837 29.762 -0.023 0.000 1.381 467 H HN 0.370 nan 8.280 nan 0.000 0.498 468 A N 0.151 122.975 122.820 0.007 0.000 1.948 468 A HA -0.225 4.092 4.320 -0.006 0.000 0.220 468 A C 2.627 180.161 177.584 -0.084 0.000 1.177 468 A CA 1.949 53.947 52.037 -0.065 0.000 0.636 468 A CB -0.957 18.047 19.000 0.007 0.000 0.815 468 A HN 0.509 nan 8.150 nan 0.000 0.449 469 S N -0.085 115.574 115.700 -0.068 0.000 2.356 469 S HA -0.221 4.246 4.470 -0.006 0.000 0.223 469 S C 1.844 176.361 174.600 -0.139 0.000 1.032 469 S CA 1.767 59.887 58.200 -0.133 0.000 1.005 469 S CB -0.694 62.422 63.200 -0.141 0.000 0.867 469 S HN 0.753 nan 8.310 nan 0.000 0.449 470 N N 0.242 118.890 118.700 -0.087 0.000 2.149 470 N HA -0.074 4.663 4.740 -0.006 0.000 0.188 470 N C 1.774 177.237 175.510 -0.078 0.000 1.019 470 N CA 1.113 54.126 53.050 -0.062 0.000 0.857 470 N CB -0.009 38.481 38.487 0.005 0.000 0.997 470 N HN 0.265 nan 8.380 nan 0.000 0.426 471 K N 0.393 120.712 120.400 -0.134 0.000 2.116 471 K HA 0.035 4.352 4.320 -0.006 0.000 0.203 471 K C 2.090 178.669 176.600 -0.035 0.000 1.052 471 K CA 0.679 56.898 56.287 -0.113 0.000 0.952 471 K CB -0.582 31.794 32.500 -0.206 0.000 0.729 471 K HN 0.214 nan 8.250 nan 0.000 0.446 472 G N 1.216 109.984 108.800 -0.054 0.000 2.402 472 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.216 472 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.216 472 G C 1.635 176.555 174.900 0.033 0.000 1.162 472 G CA 0.522 45.614 45.100 -0.013 0.000 0.777 472 G HN 0.146 nan 8.290 nan 0.000 0.539 473 M N 0.134 119.712 119.600 -0.037 0.000 2.132 473 M HA -0.017 4.459 4.480 -0.006 0.000 0.263 473 M C 2.488 178.826 176.300 0.063 0.000 1.065 473 M CA 1.313 56.617 55.300 0.006 0.000 1.122 473 M CB -0.374 32.185 32.600 -0.068 0.000 1.365 473 M HN 0.283 nan 8.290 nan 0.000 0.411 474 E N -0.541 119.684 120.200 0.042 0.000 2.077 474 E HA -0.237 4.109 4.350 -0.006 0.000 0.193 474 E C 2.046 178.683 176.600 0.061 0.000 0.989 474 E CA 1.079 57.504 56.400 0.042 0.000 0.800 474 E CB -0.294 29.421 29.700 0.025 0.000 0.746 474 E HN 0.495 nan 8.360 nan 0.000 0.452 475 H N 0.649 119.717 119.070 -0.004 0.000 2.353 475 H HA -0.118 4.435 4.556 -0.006 0.000 0.300 475 H C 2.231 177.569 175.328 0.017 0.000 1.090 475 H CA 1.301 57.349 56.048 -0.001 0.000 1.327 475 H CB -0.011 29.749 29.762 -0.004 0.000 1.383 475 H HN 0.156 nan 8.280 nan 0.000 0.508 476 L N 0.840 122.176 121.223 0.189 0.000 2.017 476 L HA -0.121 4.215 4.340 -0.006 0.000 0.208 476 L C 2.575 179.481 176.870 0.059 0.000 1.073 476 L CA 1.324 56.254 54.840 0.151 0.000 0.745 476 L CB -1.071 41.115 42.059 0.211 0.000 0.894 476 L HN 0.273 nan 8.230 nan 0.000 0.432 477 L N -0.190 121.067 121.223 0.057 0.000 2.042 477 L HA -0.244 4.092 4.340 -0.006 0.000 0.210 477 L C 2.158 179.016 176.870 -0.020 0.000 1.076 477 L CA 2.039 56.895 54.840 0.026 0.000 0.749 477 L CB -0.925 41.153 42.059 0.031 0.000 0.893 477 L HN 0.452 nan 8.230 nan 0.000 0.432 478 N N -1.619 117.047 118.700 -0.056 0.000 2.142 478 N HA -0.164 4.572 4.740 -0.006 0.000 0.186 478 N C 1.755 177.195 175.510 -0.117 0.000 1.023 478 N CA 1.244 54.237 53.050 -0.094 0.000 0.852 478 N CB -0.078 38.328 38.487 -0.136 0.000 0.998 478 N HN 0.267 nan 8.380 nan 0.000 0.424 479 M N 1.208 120.709 119.600 -0.165 0.000 2.267 479 M HA -0.152 4.324 4.480 -0.006 0.000 0.263 479 M C 2.019 178.279 176.300 -0.066 0.000 1.063 479 M CA 1.269 56.490 55.300 -0.131 0.000 1.090 479 M CB -0.747 31.786 32.600 -0.111 0.000 1.392 479 M HN 0.158 nan 8.290 nan 0.000 0.422 480 K N -0.027 120.345 120.400 -0.046 0.000 2.001 480 K HA -0.129 4.188 4.320 -0.006 0.000 0.208 480 K C 2.061 178.637 176.600 -0.039 0.000 1.048 480 K CA 1.704 57.970 56.287 -0.036 0.000 0.932 480 K CB -0.044 32.444 32.500 -0.021 0.000 0.715 480 K HN 0.316 nan 8.250 nan 0.000 0.437 481 C N 1.175 120.453 119.300 -0.038 0.000 2.422 481 C HA -0.008 4.449 4.460 -0.006 0.000 0.279 481 C C 2.394 177.362 174.990 -0.037 0.000 1.305 481 C CA 0.657 59.656 59.018 -0.033 0.000 1.757 481 C CB -0.627 27.095 27.740 -0.030 0.000 1.962 481 C HN 0.483 nan 8.230 nan 0.000 0.499 482 K N 0.736 121.107 120.400 -0.048 0.000 2.365 482 K HA -0.000 4.316 4.320 -0.006 0.000 0.199 482 K C 0.692 177.268 176.600 -0.040 0.000 1.045 482 K CA 0.636 56.895 56.287 -0.048 0.000 0.962 482 K CB -0.494 31.967 32.500 -0.065 0.000 0.759 482 K HN 0.631 nan 8.250 nan 0.000 0.469 483 N N -1.890 116.787 118.700 -0.040 0.000 2.829 483 N HA -0.178 4.558 4.740 -0.006 0.000 0.250 483 N C 0.203 175.693 175.510 -0.034 0.000 1.090 483 N CA 0.332 53.360 53.050 -0.036 0.000 0.781 483 N CB -1.399 37.070 38.487 -0.030 0.000 1.124 483 N HN -0.079 nan 8.380 nan 0.000 0.559 484 V N -0.416 119.476 119.914 -0.036 0.000 2.809 484 V HA 0.053 4.170 4.120 -0.006 0.000 0.256 484 V C 0.905 176.988 176.094 -0.018 0.000 1.080 484 V CA 1.476 63.760 62.300 -0.027 0.000 1.102 484 V CB 0.485 32.288 31.823 -0.034 0.000 0.705 484 V HN 0.344 nan 8.190 nan 0.000 0.475 485 V N -0.121 119.777 119.914 -0.027 0.000 3.036 485 V HA 0.450 4.566 4.120 -0.006 0.000 0.288 485 V C -2.953 173.099 176.094 -0.071 0.000 1.407 485 V CA -1.636 60.647 62.300 -0.028 0.000 0.983 485 V CB 2.783 34.607 31.823 0.002 0.000 1.128 485 V HN 0.172 nan 8.190 nan 0.000 0.439 486 P HA 0.355 nan 4.420 nan 0.000 0.282 486 P C -0.871 176.221 177.300 -0.347 0.000 1.262 486 P CA -0.085 62.873 63.100 -0.237 0.000 0.773 486 P CB 1.150 32.669 31.700 -0.302 0.000 0.879 487 V N 5.621 125.385 119.914 -0.250 0.000 2.353 487 V HA 0.125 4.242 4.120 -0.006 0.000 0.264 487 V C 0.101 176.065 176.094 -0.216 0.000 1.049 487 V CA -0.445 61.752 62.300 -0.172 0.000 0.896 487 V CB -1.158 30.628 31.823 -0.060 0.000 1.025 487 V HN 0.437 nan 8.190 nan 0.000 0.475 488 Y N 2.560 122.852 120.300 -0.012 0.000 2.683 488 Y HA -0.087 4.459 4.550 -0.006 0.000 0.340 488 Y C 1.601 177.481 175.900 -0.033 0.000 1.245 488 Y CA 0.366 58.453 58.100 -0.021 0.000 1.485 488 Y CB 0.197 38.642 38.460 -0.025 0.000 1.328 488 Y HN 0.632 nan 8.280 nan 0.000 0.603 489 D N 0.842 121.311 120.400 0.114 0.000 2.203 489 D HA -0.214 4.422 4.640 -0.006 0.000 0.199 489 D C 1.856 178.171 176.300 0.025 0.000 0.997 489 D CA 1.247 55.279 54.000 0.052 0.000 0.863 489 D CB 0.003 40.834 40.800 0.052 0.000 0.928 489 D HN 0.465 nan 8.370 nan 0.000 0.458 490 L N -0.026 121.219 121.223 0.036 0.000 2.027 490 L HA -0.038 4.298 4.340 -0.006 0.000 0.206 490 L C 1.853 178.650 176.870 -0.122 0.000 1.074 490 L CA 1.409 56.224 54.840 -0.042 0.000 0.745 490 L CB -0.804 41.227 42.059 -0.048 0.000 0.898 490 L HN 0.089 nan 8.230 nan 0.000 0.433 491 L N -1.090 120.092 121.223 -0.068 0.000 2.027 491 L HA -0.134 4.203 4.340 -0.006 0.000 0.206 491 L C 2.362 179.151 176.870 -0.135 0.000 1.074 491 L CA 1.543 56.291 54.840 -0.153 0.000 0.745 491 L CB -0.970 41.092 42.059 0.004 0.000 0.898 491 L HN 0.337 nan 8.230 nan 0.000 0.433 492 L N -0.245 120.948 121.223 -0.051 0.000 1.990 492 L HA -0.254 4.082 4.340 -0.006 0.000 0.213 492 L C 2.455 179.287 176.870 -0.063 0.000 1.072 492 L CA 1.882 56.699 54.840 -0.039 0.000 0.755 492 L CB -0.773 41.278 42.059 -0.015 0.000 0.889 492 L HN 0.389 nan 8.230 nan 0.000 0.432 493 E N -1.274 118.891 120.200 -0.059 0.000 2.070 493 E HA -0.263 4.083 4.350 -0.006 0.000 0.197 493 E C 2.100 178.643 176.600 -0.095 0.000 1.004 493 E CA 1.779 58.155 56.400 -0.040 0.000 0.805 493 E CB -0.118 29.569 29.700 -0.022 0.000 0.744 493 E HN 0.424 nan 8.360 nan 0.000 0.451 494 M N 0.128 119.587 119.600 -0.235 0.000 2.175 494 M HA -0.103 4.374 4.480 -0.006 0.000 0.264 494 M C 2.378 178.662 176.300 -0.027 0.000 1.063 494 M CA 1.047 56.114 55.300 -0.388 0.000 1.119 494 M CB -0.861 31.008 32.600 -1.219 0.000 1.377 494 M HN 0.195 nan 8.290 nan 0.000 0.415 495 L N 0.346 121.572 121.223 0.005 0.000 2.046 495 L HA -0.245 4.091 4.340 -0.006 0.000 0.208 495 L C 2.148 179.079 176.870 0.101 0.000 1.077 495 L CA 1.220 56.198 54.840 0.230 0.000 0.747 495 L CB -0.373 41.770 42.059 0.141 0.000 0.896 495 L HN 0.381 nan 8.230 nan 0.000 0.432 496 N N 0.120 118.778 118.700 -0.070 0.000 2.300 496 N HA -0.048 4.688 4.740 -0.006 0.000 0.179 496 N C 1.083 176.478 175.510 -0.192 0.000 1.016 496 N CA 0.983 53.876 53.050 -0.262 0.000 0.876 496 N CB -0.023 38.033 38.487 -0.719 0.000 0.979 496 N HN 0.272 nan 8.380 nan 0.000 0.432 497 A N 1.283 124.068 122.820 -0.059 0.000 2.745 497 A HA -0.219 4.098 4.320 -0.006 0.000 0.296 497 A C 0.430 178.076 177.584 0.103 0.000 1.500 497 A CA 1.527 53.603 52.037 0.064 0.000 0.766 497 A CB -2.782 16.294 19.000 0.126 0.000 1.030 497 A HN 0.845 nan 8.150 nan 0.000 0.489 498 H N -3.226 115.867 119.070 0.038 0.000 2.649 498 H HA 0.462 5.014 4.556 -0.006 0.000 0.258 498 H C 0.992 176.320 175.328 0.001 0.000 1.165 498 H CA 0.082 56.139 56.048 0.015 0.000 1.006 498 H CB -0.220 29.550 29.762 0.013 0.000 1.743 498 H HN 0.136 nan 8.280 nan 0.000 0.609 499 V N 1.547 121.605 119.914 0.240 0.000 2.278 499 V HA -0.318 3.798 4.120 -0.006 0.000 0.251 499 V C 2.403 178.511 176.094 0.023 0.000 1.062 499 V CA 1.894 64.268 62.300 0.124 0.000 1.038 499 V CB -0.414 31.471 31.823 0.103 0.000 0.646 499 V HN 0.554 nan 8.190 nan 0.000 0.447 500 L N -1.069 120.147 121.223 -0.012 0.000 2.549 500 L HA -0.083 4.254 4.340 -0.006 0.000 0.230 500 L C 1.305 178.097 176.870 -0.130 0.000 1.162 500 L CA 0.978 55.746 54.840 -0.120 0.000 0.834 500 L CB -0.403 41.507 42.059 -0.249 0.000 0.947 500 L HN 0.349 nan 8.230 nan 0.000 0.452 501 R N 0.000 120.437 120.500 -0.105 0.000 2.786 501 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 501 R CA 0.000 56.019 56.100 -0.136 0.000 0.921 501 R CB 0.000 30.230 30.300 -0.116 0.000 0.687 501 R HN 0.000 nan 8.270 nan 0.000 0.535