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 2nsz_1_A DATA FIRST_RESID 322 DATA SEQUENCE QPVNHLVKEI DMLLKEYLLS GDISEAEHCL KELEVPHFHH ELVYEAIVMV DATA SEQUENCE LESTGESAFK MILDLLKSLW KSSTITIDQM KRGYERIYNE IPDINLDVPH DATA SEQUENCE SYSVLERFVE ECFQAGIISK QLRDLCPSR 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 322 Q HA 0.000 nan 4.340 nan 0.000 0.214 322 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 322 Q CA 0.000 55.792 55.803 -0.017 0.000 1.022 322 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 323 P HA 0.484 nan 4.420 nan 0.000 0.268 323 P C -0.391 176.852 177.300 -0.096 0.000 1.205 323 P CA -0.495 62.573 63.100 -0.054 0.000 0.771 323 P CB 0.813 32.491 31.700 -0.037 0.000 0.858 324 V N 3.292 123.107 119.914 -0.164 0.000 2.617 324 V HA -0.047 4.070 4.120 -0.006 0.000 0.304 324 V C 0.908 176.809 176.094 -0.321 0.000 1.040 324 V CA 0.052 62.190 62.300 -0.269 0.000 1.149 324 V CB -0.003 31.567 31.823 -0.421 0.000 0.914 324 V HN 0.612 nan 8.190 nan 0.000 0.487 325 N N 4.074 122.659 118.700 -0.192 0.000 2.558 325 N HA 0.132 4.868 4.740 -0.006 0.000 0.233 325 N C 1.022 176.481 175.510 -0.086 0.000 1.038 325 N CA -0.232 52.751 53.050 -0.111 0.000 0.934 325 N CB 0.397 38.874 38.487 -0.016 0.000 1.175 325 N HN 0.666 nan 8.380 nan 0.000 0.512 326 H N 2.152 121.220 119.070 -0.003 0.000 2.421 326 H HA -0.122 4.431 4.556 -0.006 0.000 0.298 326 H C 1.439 176.779 175.328 0.021 0.000 1.087 326 H CA 0.885 56.936 56.048 0.006 0.000 1.330 326 H CB 0.523 30.281 29.762 -0.007 0.000 1.388 326 H HN 0.398 nan 8.280 nan 0.000 0.526 327 L N 0.688 121.989 121.223 0.129 0.000 2.095 327 L HA -0.074 4.263 4.340 -0.006 0.000 0.204 327 L C 2.406 179.397 176.870 0.202 0.000 1.080 327 L CA 0.905 55.816 54.840 0.119 0.000 0.759 327 L CB -0.600 41.456 42.059 -0.006 0.000 0.914 327 L HN -0.079 nan 8.230 nan 0.000 0.439 328 V N -0.033 120.009 119.914 0.213 0.000 2.332 328 V HA -0.336 3.781 4.120 -0.006 0.000 0.248 328 V C 2.620 178.782 176.094 0.114 0.000 1.055 328 V CA 1.979 64.397 62.300 0.197 0.000 1.038 328 V CB -0.737 31.183 31.823 0.161 0.000 0.651 328 V HN 0.449 nan 8.190 nan 0.000 0.450 329 K N -0.443 120.008 120.400 0.084 0.000 2.032 329 K HA -0.196 4.120 4.320 -0.006 0.000 0.209 329 K C 2.222 178.867 176.600 0.074 0.000 1.048 329 K CA 1.490 57.815 56.287 0.063 0.000 0.927 329 K CB -0.249 32.279 32.500 0.047 0.000 0.712 329 K HN 0.464 nan 8.250 nan 0.000 0.441 330 E N 0.755 121.011 120.200 0.093 0.000 2.077 330 E HA -0.152 4.195 4.350 -0.006 0.000 0.193 330 E C 2.094 178.741 176.600 0.079 0.000 0.989 330 E CA 0.779 57.230 56.400 0.085 0.000 0.800 330 E CB -0.098 29.657 29.700 0.091 0.000 0.746 330 E HN 0.248 nan 8.360 nan 0.000 0.452 331 I N 1.438 122.064 120.570 0.094 0.000 2.179 331 I HA -0.250 3.917 4.170 -0.006 0.000 0.242 331 I C 2.274 178.418 176.117 0.045 0.000 1.088 331 I CA 1.408 62.748 61.300 0.067 0.000 1.357 331 I CB -1.126 36.915 38.000 0.070 0.000 1.051 331 I HN 0.090 nan 8.210 nan 0.000 0.409 332 D N 0.641 121.070 120.400 0.048 0.000 2.123 332 D HA -0.213 4.424 4.640 -0.006 0.000 0.196 332 D C 2.331 178.654 176.300 0.037 0.000 0.992 332 D CA 1.496 55.517 54.000 0.035 0.000 0.833 332 D CB 0.010 40.831 40.800 0.035 0.000 0.954 332 D HN 0.209 nan 8.370 nan 0.000 0.455 333 M N -0.262 119.364 119.600 0.044 0.000 2.117 333 M HA -0.071 4.406 4.480 -0.006 0.000 0.262 333 M C 2.339 178.669 176.300 0.051 0.000 1.065 333 M CA 0.861 56.187 55.300 0.044 0.000 1.114 333 M CB -0.262 32.365 32.600 0.045 0.000 1.361 333 M HN 0.170 nan 8.290 nan 0.000 0.408 334 L N 0.495 121.749 121.223 0.052 0.000 2.017 334 L HA -0.228 4.108 4.340 -0.006 0.000 0.208 334 L C 2.196 179.115 176.870 0.081 0.000 1.073 334 L CA 1.522 56.395 54.840 0.056 0.000 0.745 334 L CB -0.167 41.914 42.059 0.037 0.000 0.894 334 L HN 0.279 nan 8.230 nan 0.000 0.432 335 L N -0.313 120.952 121.223 0.071 0.000 2.056 335 L HA -0.218 4.119 4.340 -0.006 0.000 0.207 335 L C 2.671 179.610 176.870 0.114 0.000 1.078 335 L CA 1.420 56.324 54.840 0.107 0.000 0.749 335 L CB -0.442 41.649 42.059 0.052 0.000 0.901 335 L HN 0.221 nan 8.230 nan 0.000 0.433 336 K N -0.229 120.209 120.400 0.063 0.000 2.057 336 K HA -0.224 4.093 4.320 -0.006 0.000 0.206 336 K C 2.043 178.670 176.600 0.045 0.000 1.050 336 K CA 1.375 57.685 56.287 0.038 0.000 0.935 336 K CB -0.066 32.448 32.500 0.023 0.000 0.715 336 K HN 0.098 nan 8.250 nan 0.000 0.439 337 E N 0.664 120.905 120.200 0.067 0.000 2.110 337 E HA -0.235 4.112 4.350 -0.006 0.000 0.193 337 E C 1.799 178.464 176.600 0.108 0.000 0.988 337 E CA 1.266 57.709 56.400 0.071 0.000 0.804 337 E CB -0.332 29.411 29.700 0.071 0.000 0.745 337 E HN 0.340 nan 8.360 nan 0.000 0.458 338 Y N 0.780 121.085 120.300 0.009 0.000 2.145 338 Y HA -0.099 4.447 4.550 -0.006 0.000 0.286 338 Y C 1.878 177.785 175.900 0.011 0.000 1.145 338 Y CA 1.852 59.959 58.100 0.011 0.000 1.148 338 Y CB -0.468 37.998 38.460 0.009 0.000 0.981 338 Y HN 0.083 nan 8.280 nan 0.000 0.507 339 L N -0.562 120.553 121.223 -0.180 0.000 2.083 339 L HA -0.231 4.105 4.340 -0.006 0.000 0.209 339 L C 2.420 179.190 176.870 -0.167 0.000 1.083 339 L CA 1.190 55.872 54.840 -0.264 0.000 0.752 339 L CB -0.566 41.418 42.059 -0.124 0.000 0.899 339 L HN 0.281 nan 8.230 nan 0.000 0.433 340 L N -0.855 120.319 121.223 -0.082 0.000 2.131 340 L HA -0.111 4.225 4.340 -0.006 0.000 0.206 340 L C 2.695 179.537 176.870 -0.046 0.000 1.087 340 L CA 1.346 56.156 54.840 -0.050 0.000 0.767 340 L CB -0.299 41.749 42.059 -0.018 0.000 0.917 340 L HN 0.345 nan 8.230 nan 0.000 0.441 341 S N -1.330 114.348 115.700 -0.036 0.000 2.483 341 S HA 0.140 4.607 4.470 -0.006 0.000 0.221 341 S C 1.672 176.258 174.600 -0.023 0.000 1.030 341 S CA 0.466 58.660 58.200 -0.010 0.000 0.925 341 S CB 0.563 63.782 63.200 0.033 0.000 0.795 341 S HN 0.447 nan 8.310 nan 0.000 0.511 342 G N 1.495 110.238 108.800 -0.094 0.000 2.168 342 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.263 342 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.263 342 G C -0.188 174.774 174.900 0.103 0.000 0.977 342 G CA 0.338 45.375 45.100 -0.104 0.000 0.659 342 G HN 0.644 nan 8.290 nan 0.000 0.533 343 D N 0.247 120.766 120.400 0.198 0.000 2.441 343 D HA 0.371 5.007 4.640 -0.006 0.000 0.221 343 D C 1.555 178.031 176.300 0.294 0.000 1.156 343 D CA -0.522 53.603 54.000 0.208 0.000 0.896 343 D CB 0.067 40.940 40.800 0.122 0.000 1.028 343 D HN 0.218 nan 8.370 nan 0.000 0.509 344 I N 2.543 123.277 120.570 0.272 0.000 2.315 344 I HA -0.240 3.926 4.170 -0.006 0.000 0.248 344 I C 1.971 178.092 176.117 0.006 0.000 1.117 344 I CA 0.774 62.112 61.300 0.063 0.000 1.404 344 I CB 0.180 38.235 38.000 0.091 0.000 1.071 344 I HN 0.286 nan 8.210 nan 0.000 0.419 345 S N 0.334 116.083 115.700 0.083 0.000 2.368 345 S HA -0.292 4.174 4.470 -0.006 0.000 0.225 345 S C 2.038 176.766 174.600 0.213 0.000 1.030 345 S CA 1.900 60.189 58.200 0.148 0.000 0.999 345 S CB -0.376 62.917 63.200 0.155 0.000 0.844 345 S HN 0.600 nan 8.310 nan 0.000 0.459 346 E N 0.430 120.697 120.200 0.112 0.000 2.085 346 E HA -0.144 4.202 4.350 -0.006 0.000 0.194 346 E C 2.109 178.757 176.600 0.081 0.000 0.994 346 E CA 1.136 57.585 56.400 0.082 0.000 0.801 346 E CB -0.453 29.283 29.700 0.060 0.000 0.743 346 E HN 0.613 nan 8.360 nan 0.000 0.453 347 A N 1.163 123.996 122.820 0.022 0.000 1.902 347 A HA -0.228 4.088 4.320 -0.006 0.000 0.217 347 A C 1.947 179.489 177.584 -0.070 0.000 1.181 347 A CA 1.744 53.740 52.037 -0.069 0.000 0.623 347 A CB -0.509 18.306 19.000 -0.307 0.000 0.818 347 A HN 0.366 nan 8.150 nan 0.000 0.443 348 E N -1.135 119.024 120.200 -0.068 0.000 2.106 348 E HA -0.157 4.190 4.350 -0.006 0.000 0.192 348 E C 1.945 178.507 176.600 -0.062 0.000 0.984 348 E CA 0.967 57.311 56.400 -0.092 0.000 0.806 348 E CB -0.344 29.285 29.700 -0.118 0.000 0.750 348 E HN 0.727 nan 8.360 nan 0.000 0.458 349 H N 0.109 119.157 119.070 -0.037 0.000 2.321 349 H HA -0.138 4.414 4.556 -0.006 0.000 0.300 349 H C 2.521 177.844 175.328 -0.008 0.000 1.087 349 H CA 1.326 57.364 56.048 -0.016 0.000 1.319 349 H CB -0.386 29.372 29.762 -0.007 0.000 1.379 349 H HN 0.280 nan 8.280 nan 0.000 0.501 350 C N 1.022 120.391 119.300 0.116 0.000 2.413 350 C HA -0.146 4.311 4.460 -0.006 0.000 0.276 350 C C 2.853 177.870 174.990 0.044 0.000 1.248 350 C CA 0.890 59.948 59.018 0.067 0.000 1.742 350 C CB -1.366 26.404 27.740 0.050 0.000 2.017 350 C HN 0.429 nan 8.230 nan 0.000 0.481 351 L N 1.311 122.540 121.223 0.011 0.000 2.046 351 L HA -0.056 4.281 4.340 -0.006 0.000 0.208 351 L C 2.460 179.357 176.870 0.047 0.000 1.077 351 L CA 2.026 56.867 54.840 0.002 0.000 0.747 351 L CB -0.823 41.180 42.059 -0.092 0.000 0.896 351 L HN 0.179 nan 8.230 nan 0.000 0.432 352 K N -0.101 120.311 120.400 0.020 0.000 2.097 352 K HA -0.109 4.208 4.320 -0.006 0.000 0.206 352 K C 2.027 178.656 176.600 0.049 0.000 1.049 352 K CA 1.043 57.350 56.287 0.033 0.000 0.933 352 K CB -0.434 32.052 32.500 -0.023 0.000 0.717 352 K HN 0.385 nan 8.250 nan 0.000 0.442 353 E N 0.865 121.096 120.200 0.052 0.000 2.204 353 E HA -0.078 4.268 4.350 -0.006 0.000 0.194 353 E C 2.119 178.750 176.600 0.051 0.000 0.989 353 E CA 0.480 56.910 56.400 0.051 0.000 0.824 353 E CB -0.143 29.591 29.700 0.056 0.000 0.756 353 E HN 0.295 nan 8.360 nan 0.000 0.477 354 L N 0.368 121.631 121.223 0.065 0.000 2.131 354 L HA -0.126 4.210 4.340 -0.006 0.000 0.210 354 L C 0.302 177.214 176.870 0.071 0.000 1.092 354 L CA 0.728 55.611 54.840 0.073 0.000 0.759 354 L CB -0.491 41.627 42.059 0.099 0.000 0.903 354 L HN 0.108 nan 8.230 nan 0.000 0.435 355 E N -0.788 119.461 120.200 0.081 0.000 2.287 355 E HA -0.169 4.177 4.350 -0.006 0.000 0.229 355 E C -0.243 176.387 176.600 0.050 0.000 1.194 355 E CA 0.402 56.836 56.400 0.058 0.000 0.704 355 E CB -1.430 28.290 29.700 0.033 0.000 1.216 355 E HN 0.403 nan 8.360 nan 0.000 0.381 356 V N -3.555 116.403 119.914 0.072 0.000 2.647 356 V HA 0.259 4.376 4.120 -0.006 0.000 0.305 356 V C -1.511 174.485 176.094 -0.165 0.000 1.162 356 V CA -0.933 61.395 62.300 0.048 0.000 1.248 356 V CB 0.565 32.476 31.823 0.147 0.000 1.508 356 V HN 0.015 nan 8.190 nan 0.000 0.647 357 P HA -0.141 nan 4.420 nan 0.000 0.222 357 P C 0.959 177.931 177.300 -0.548 0.000 1.147 357 P CA 1.407 64.055 63.100 -0.753 0.000 0.790 357 P CB 0.006 31.493 31.700 -0.356 0.000 0.780 358 H N -2.752 116.240 119.070 -0.131 0.000 2.533 358 H HA 0.140 4.692 4.556 -0.006 0.000 0.271 358 H C 0.443 175.892 175.328 0.202 0.000 1.000 358 H CA 0.233 56.307 56.048 0.044 0.000 1.149 358 H CB 0.013 29.810 29.762 0.058 0.000 1.375 358 H HN 0.126 nan 8.280 nan 0.000 0.582 359 F N -0.307 119.619 119.950 -0.041 0.000 2.724 359 F HA 0.159 4.683 4.527 -0.005 0.000 0.310 359 F C 1.463 177.183 175.800 -0.133 0.000 1.107 359 F CA -0.340 57.565 58.000 -0.159 0.000 1.218 359 F CB -0.019 38.927 39.000 -0.090 0.000 1.042 359 F HN 0.136 nan 8.300 nan 0.000 0.540 360 H N -1.690 117.345 119.070 -0.058 0.000 2.489 360 H HA -0.169 4.383 4.556 -0.006 0.000 0.293 360 H C 1.963 177.208 175.328 -0.137 0.000 1.066 360 H CA 1.339 57.336 56.048 -0.086 0.000 1.305 360 H CB 0.039 29.800 29.762 -0.000 0.000 1.386 360 H HN 0.534 nan 8.280 nan 0.000 0.551 361 H N 0.100 119.187 119.070 0.027 0.000 2.422 361 H HA -0.129 4.424 4.556 -0.006 0.000 0.298 361 H C 2.041 177.269 175.328 -0.166 0.000 1.098 361 H CA 1.554 57.575 56.048 -0.046 0.000 1.315 361 H CB -0.078 29.664 29.762 -0.033 0.000 1.382 361 H HN 0.287 nan 8.280 nan 0.000 0.523 362 E N 0.747 120.417 120.200 -0.883 0.000 2.107 362 E HA -0.083 4.263 4.350 -0.006 0.000 0.191 362 E C 2.210 178.607 176.600 -0.338 0.000 0.982 362 E CA 0.660 56.597 56.400 -0.772 0.000 0.809 362 E CB -0.304 28.355 29.700 -1.736 0.000 0.756 362 E HN 0.455 nan 8.360 nan 0.000 0.459 363 L N 0.380 121.441 121.223 -0.270 0.000 2.012 363 L HA -0.136 4.200 4.340 -0.006 0.000 0.210 363 L C 2.096 178.900 176.870 -0.110 0.000 1.073 363 L CA 1.637 56.394 54.840 -0.139 0.000 0.748 363 L CB -0.987 40.992 42.059 -0.133 0.000 0.891 363 L HN 0.167 nan 8.230 nan 0.000 0.431 364 V N -0.427 119.435 119.914 -0.088 0.000 2.295 364 V HA -0.344 3.772 4.120 -0.006 0.000 0.246 364 V C 2.380 178.376 176.094 -0.163 0.000 1.049 364 V CA 2.078 64.316 62.300 -0.104 0.000 1.024 364 V CB -0.982 30.812 31.823 -0.047 0.000 0.648 364 V HN 0.544 nan 8.190 nan 0.000 0.447 365 Y N 1.235 121.406 120.300 -0.214 0.000 2.097 365 Y HA -0.269 4.278 4.550 -0.005 0.000 0.282 365 Y C 2.614 178.396 175.900 -0.196 0.000 1.152 365 Y CA 2.308 60.284 58.100 -0.208 0.000 1.136 365 Y CB -0.207 38.163 38.460 -0.149 0.000 0.975 365 Y HN 0.332 nan 8.280 nan 0.000 0.498 366 E N -0.123 120.049 120.200 -0.045 0.000 2.110 366 E HA -0.202 4.144 4.350 -0.006 0.000 0.193 366 E C 2.345 178.832 176.600 -0.188 0.000 0.988 366 E CA 0.821 57.161 56.400 -0.100 0.000 0.804 366 E CB -0.325 29.366 29.700 -0.015 0.000 0.745 366 E HN 0.600 nan 8.360 nan 0.000 0.458 367 A N 1.304 124.016 122.820 -0.180 0.000 1.877 367 A HA -0.180 4.137 4.320 -0.006 0.000 0.216 367 A C 2.168 179.556 177.584 -0.327 0.000 1.186 367 A CA 1.152 53.077 52.037 -0.187 0.000 0.620 367 A CB -0.551 18.368 19.000 -0.134 0.000 0.822 367 A HN 0.135 nan 8.150 nan 0.000 0.443 368 I N -0.552 119.751 120.570 -0.446 0.000 2.286 368 I HA -0.174 3.992 4.170 -0.006 0.000 0.245 368 I C 2.300 178.110 176.117 -0.512 0.000 1.104 368 I CA 0.821 61.751 61.300 -0.617 0.000 1.397 368 I CB -0.322 37.294 38.000 -0.639 0.000 1.072 368 I HN 0.133 nan 8.210 nan 0.000 0.417 369 V N 0.812 120.430 119.914 -0.494 0.000 2.332 369 V HA -0.330 3.787 4.120 -0.006 0.000 0.248 369 V C 2.483 178.419 176.094 -0.263 0.000 1.055 369 V CA 2.009 64.072 62.300 -0.394 0.000 1.038 369 V CB -0.510 31.063 31.823 -0.417 0.000 0.651 369 V HN 0.406 nan 8.190 nan 0.000 0.450 370 M N -0.957 118.505 119.600 -0.230 0.000 2.159 370 M HA -0.140 4.337 4.480 -0.006 0.000 0.263 370 M C 2.170 178.375 176.300 -0.157 0.000 1.063 370 M CA 1.410 56.617 55.300 -0.154 0.000 1.110 370 M CB -0.451 32.083 32.600 -0.110 0.000 1.374 370 M HN 0.243 nan 8.290 nan 0.000 0.411 371 V N 0.904 120.672 119.914 -0.244 0.000 2.295 371 V HA -0.267 3.849 4.120 -0.006 0.000 0.246 371 V C 2.270 178.281 176.094 -0.139 0.000 1.049 371 V CA 1.709 63.874 62.300 -0.224 0.000 1.024 371 V CB -0.681 30.836 31.823 -0.510 0.000 0.648 371 V HN 0.472 nan 8.190 nan 0.000 0.447 372 L N -0.332 120.776 121.223 -0.192 0.000 2.131 372 L HA -0.188 4.148 4.340 -0.006 0.000 0.210 372 L C 2.373 179.200 176.870 -0.072 0.000 1.092 372 L CA 1.609 56.379 54.840 -0.118 0.000 0.759 372 L CB -0.586 41.376 42.059 -0.162 0.000 0.903 372 L HN 0.408 nan 8.230 nan 0.000 0.435 373 E N -0.330 119.818 120.200 -0.086 0.000 2.481 373 E HA -0.019 4.328 4.350 -0.006 0.000 0.195 373 E C 1.065 177.646 176.600 -0.032 0.000 1.047 373 E CA 0.174 56.540 56.400 -0.056 0.000 0.867 373 E CB 0.242 29.904 29.700 -0.064 0.000 0.858 373 E HN 0.481 nan 8.360 nan 0.000 0.513 374 S N -0.062 115.622 115.700 -0.026 0.000 2.655 374 S HA 0.304 4.770 4.470 -0.006 0.000 0.265 374 S C 0.284 174.889 174.600 0.009 0.000 1.240 374 S CA -0.640 57.556 58.200 -0.008 0.000 0.986 374 S CB 1.684 64.884 63.200 -0.000 0.000 0.985 374 S HN -0.152 nan 8.310 nan 0.000 0.562 375 T N 0.511 115.071 114.554 0.010 0.000 2.893 375 T HA 0.748 5.094 4.350 -0.006 0.000 0.291 375 T C 0.504 175.211 174.700 0.012 0.000 1.028 375 T CA 0.329 62.437 62.100 0.012 0.000 0.995 375 T CB 0.845 69.717 68.868 0.006 0.000 1.051 375 T HN 1.629 nan 8.240 nan 0.000 0.470 376 G N 1.102 109.906 108.800 0.007 0.000 2.645 376 G HA2 0.020 3.977 3.960 -0.006 0.000 0.239 376 G HA3 0.020 3.977 3.960 -0.006 0.000 0.239 376 G C 0.375 175.278 174.900 0.006 0.000 1.331 376 G CA 0.724 45.823 45.100 -0.001 0.000 0.890 376 G HN 1.087 nan 8.290 nan 0.000 0.572 377 E N -1.093 119.106 120.200 -0.000 0.000 2.489 377 E HA 0.427 4.773 4.350 -0.006 0.000 0.204 377 E C 2.551 179.197 176.600 0.077 0.000 1.006 377 E CA 1.434 57.837 56.400 0.004 0.000 0.936 377 E CB -0.034 29.634 29.700 -0.053 0.000 1.002 377 E HN 1.889 nan 8.360 nan 0.000 0.488 378 S N 0.264 115.996 115.700 0.052 0.000 2.355 378 S HA 0.087 4.554 4.470 -0.006 0.000 0.222 378 S C 2.544 177.185 174.600 0.068 0.000 1.031 378 S CA 1.368 59.595 58.200 0.045 0.000 0.993 378 S CB -0.362 62.840 63.200 0.003 0.000 0.859 378 S HN 0.911 nan 8.310 nan 0.000 0.453 379 A N 1.157 124.015 122.820 0.064 0.000 1.902 379 A HA 0.067 4.383 4.320 -0.006 0.000 0.217 379 A C 1.972 179.642 177.584 0.143 0.000 1.181 379 A CA 1.452 53.521 52.037 0.053 0.000 0.623 379 A CB -1.177 17.832 19.000 0.015 0.000 0.818 379 A HN 0.560 nan 8.150 nan 0.000 0.443 380 F N 0.818 120.797 119.950 0.048 0.000 2.065 380 F HA -0.223 4.301 4.527 -0.005 0.000 0.298 380 F C 2.248 178.176 175.800 0.214 0.000 1.112 380 F CA 2.436 60.523 58.000 0.145 0.000 1.212 380 F CB -0.277 38.807 39.000 0.140 0.000 0.975 380 F HN 0.240 nan 8.300 nan 0.000 0.476 381 K N -0.243 120.450 120.400 0.489 0.000 2.057 381 K HA -0.187 4.129 4.320 -0.006 0.000 0.206 381 K C 2.256 178.997 176.600 0.234 0.000 1.050 381 K CA 1.678 58.171 56.287 0.343 0.000 0.935 381 K CB -0.239 32.392 32.500 0.218 0.000 0.715 381 K HN 0.324 nan 8.250 nan 0.000 0.439 382 M N 0.356 120.061 119.600 0.175 0.000 2.117 382 M HA -0.157 4.320 4.480 -0.006 0.000 0.262 382 M C 2.070 178.571 176.300 0.335 0.000 1.065 382 M CA 1.559 56.959 55.300 0.168 0.000 1.114 382 M CB -0.154 32.382 32.600 -0.107 0.000 1.361 382 M HN 0.187 nan 8.290 nan 0.000 0.408 383 I N -0.313 120.415 120.570 0.264 0.000 2.353 383 I HA -0.263 3.903 4.170 -0.006 0.000 0.248 383 I C 2.266 178.550 176.117 0.279 0.000 1.119 383 I CA 0.493 61.946 61.300 0.254 0.000 1.417 383 I CB -0.290 37.759 38.000 0.082 0.000 1.078 383 I HN 0.239 nan 8.210 nan 0.000 0.421 384 L N 0.946 122.349 121.223 0.300 0.000 2.013 384 L HA -0.280 4.057 4.340 -0.006 0.000 0.212 384 L C 1.899 178.835 176.870 0.110 0.000 1.073 384 L CA 2.111 57.029 54.840 0.131 0.000 0.753 384 L CB -0.770 41.298 42.059 0.014 0.000 0.890 384 L HN 0.187 nan 8.230 nan 0.000 0.432 385 D N -0.806 119.683 120.400 0.149 0.000 2.178 385 D HA -0.163 4.474 4.640 -0.006 0.000 0.201 385 D C 2.142 178.500 176.300 0.097 0.000 0.980 385 D CA 1.391 55.466 54.000 0.125 0.000 0.842 385 D CB -0.192 40.700 40.800 0.153 0.000 0.948 385 D HN 0.352 nan 8.370 nan 0.000 0.472 386 L N 0.476 121.759 121.223 0.100 0.000 2.027 386 L HA -0.062 4.274 4.340 -0.006 0.000 0.206 386 L C 2.094 178.963 176.870 -0.001 0.000 1.074 386 L CA 1.389 56.202 54.840 -0.045 0.000 0.745 386 L CB -0.532 41.413 42.059 -0.190 0.000 0.898 386 L HN -0.003 nan 8.230 nan 0.000 0.433 387 L N -0.405 120.860 121.223 0.070 0.000 2.083 387 L HA -0.224 4.112 4.340 -0.006 0.000 0.209 387 L C 2.655 179.604 176.870 0.132 0.000 1.083 387 L CA 1.527 56.432 54.840 0.108 0.000 0.752 387 L CB -0.740 41.422 42.059 0.172 0.000 0.899 387 L HN 0.371 nan 8.230 nan 0.000 0.433 388 K N 0.484 120.944 120.400 0.100 0.000 2.026 388 K HA -0.215 4.102 4.320 -0.006 0.000 0.208 388 K C 2.419 179.087 176.600 0.114 0.000 1.048 388 K CA 1.963 58.315 56.287 0.108 0.000 0.929 388 K CB -0.045 32.492 32.500 0.062 0.000 0.713 388 K HN 0.359 nan 8.250 nan 0.000 0.439 389 S N 0.939 116.674 115.700 0.059 0.000 2.368 389 S HA -0.137 4.329 4.470 -0.006 0.000 0.225 389 S C 2.155 176.758 174.600 0.005 0.000 1.030 389 S CA 1.064 59.276 58.200 0.020 0.000 0.999 389 S CB -0.634 62.559 63.200 -0.012 0.000 0.844 389 S HN 0.337 nan 8.310 nan 0.000 0.459 390 L N -0.181 121.049 121.223 0.013 0.000 2.046 390 L HA -0.043 4.294 4.340 -0.006 0.000 0.208 390 L C 2.730 179.621 176.870 0.036 0.000 1.077 390 L CA 1.671 56.507 54.840 -0.008 0.000 0.747 390 L CB -0.639 41.401 42.059 -0.031 0.000 0.896 390 L HN 0.548 nan 8.230 nan 0.000 0.432 391 W N 1.864 123.152 121.300 -0.019 0.000 2.354 391 W HA -0.213 4.444 4.660 -0.004 0.000 0.315 391 W C 2.170 178.680 176.519 -0.015 0.000 1.206 391 W CA 1.484 58.825 57.345 -0.007 0.000 1.290 391 W CB -0.041 29.418 29.460 -0.002 0.000 1.152 391 W HN 0.071 nan 8.180 nan 0.000 0.489 392 K N 0.208 120.568 120.400 -0.067 0.000 2.288 392 K HA -0.061 4.256 4.320 -0.006 0.000 0.201 392 K C 1.807 178.291 176.600 -0.193 0.000 1.048 392 K CA 1.372 57.576 56.287 -0.138 0.000 0.956 392 K CB -0.158 32.358 32.500 0.027 0.000 0.746 392 K HN -0.069 nan 8.250 nan 0.000 0.461 393 S N 0.317 115.917 115.700 -0.166 0.000 2.575 393 S HA 0.006 4.473 4.470 -0.006 0.000 0.215 393 S C 0.476 174.963 174.600 -0.189 0.000 0.966 393 S CA 0.013 58.125 58.200 -0.147 0.000 0.911 393 S CB 0.391 63.529 63.200 -0.105 0.000 0.780 393 S HN 0.269 nan 8.310 nan 0.000 0.514 394 S N 0.407 115.927 115.700 -0.300 0.000 3.672 394 S HA -0.181 4.285 4.470 -0.006 0.000 0.319 394 S C 0.966 175.457 174.600 -0.183 0.000 1.151 394 S CA 1.052 59.065 58.200 -0.312 0.000 0.911 394 S CB -1.912 61.146 63.200 -0.237 0.000 0.939 394 S HN 0.643 nan 8.310 nan 0.000 0.524 395 T N 0.586 115.059 114.554 -0.136 0.000 3.035 395 T HA 0.326 4.672 4.350 -0.006 0.000 0.259 395 T C 0.793 175.547 174.700 0.090 0.000 1.078 395 T CA 0.878 62.960 62.100 -0.030 0.000 1.132 395 T CB 0.111 68.943 68.868 -0.059 0.000 0.900 395 T HN 0.565 nan 8.240 nan 0.000 0.480 396 I N 2.543 123.153 120.570 0.068 0.000 2.406 396 I HA 0.279 4.445 4.170 -0.006 0.000 0.290 396 I C 0.597 176.806 176.117 0.153 0.000 0.999 396 I CA -0.968 60.464 61.300 0.221 0.000 1.124 396 I CB 1.896 40.058 38.000 0.271 0.000 1.289 396 I HN 0.089 nan 8.210 nan 0.000 0.441 397 T N 2.057 116.695 114.554 0.140 0.000 2.828 397 T HA 0.152 4.498 4.350 -0.006 0.000 0.290 397 T C 1.100 175.994 174.700 0.323 0.000 1.019 397 T CA -0.477 61.698 62.100 0.124 0.000 1.031 397 T CB 1.356 70.243 68.868 0.033 0.000 1.001 397 T HN 0.481 nan 8.240 nan 0.000 0.531 398 I N 0.823 121.604 120.570 0.353 0.000 2.208 398 I HA -0.095 4.071 4.170 -0.006 0.000 0.245 398 I C 2.016 178.242 176.117 0.181 0.000 1.097 398 I CA 1.709 63.225 61.300 0.359 0.000 1.363 398 I CB -0.807 37.370 38.000 0.295 0.000 1.051 398 I HN 0.953 nan 8.210 nan 0.000 0.413 399 D N -0.752 119.728 120.400 0.132 0.000 2.117 399 D HA -0.209 4.427 4.640 -0.006 0.000 0.197 399 D C 2.073 178.436 176.300 0.104 0.000 0.987 399 D CA 1.200 55.254 54.000 0.091 0.000 0.829 399 D CB -0.008 40.835 40.800 0.072 0.000 0.961 399 D HN 0.375 nan 8.370 nan 0.000 0.460 400 Q N -0.541 119.339 119.800 0.133 0.000 2.119 400 Q HA -0.124 4.213 4.340 -0.006 0.000 0.201 400 Q C 2.137 178.261 176.000 0.206 0.000 0.972 400 Q CA 0.816 56.726 55.803 0.178 0.000 0.847 400 Q CB -0.378 28.465 28.738 0.175 0.000 0.903 400 Q HN 0.384 nan 8.270 nan 0.000 0.433 401 M N 0.936 120.669 119.600 0.221 0.000 2.086 401 M HA -0.178 4.298 4.480 -0.006 0.000 0.261 401 M C 2.207 178.616 176.300 0.182 0.000 1.067 401 M CA 1.659 57.091 55.300 0.220 0.000 1.116 401 M CB -0.210 32.477 32.600 0.145 0.000 1.348 401 M HN -0.154 nan 8.290 nan 0.000 0.407 402 K N -0.286 120.162 120.400 0.079 0.000 2.020 402 K HA -0.139 4.177 4.320 -0.006 0.000 0.212 402 K C 2.141 178.774 176.600 0.055 0.000 1.050 402 K CA 2.052 58.359 56.287 0.033 0.000 0.929 402 K CB -0.795 31.714 32.500 0.015 0.000 0.714 402 K HN 0.568 nan 8.250 nan 0.000 0.443 403 R N -0.696 119.836 120.500 0.053 0.000 2.091 403 R HA -0.083 4.253 4.340 -0.006 0.000 0.238 403 R C 2.750 179.068 176.300 0.029 0.000 1.136 403 R CA 1.536 57.635 56.100 -0.003 0.000 0.959 403 R CB -0.808 29.441 30.300 -0.085 0.000 0.856 403 R HN 0.525 nan 8.270 nan 0.000 0.437 404 G N -0.067 108.803 108.800 0.117 0.000 2.421 404 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.216 404 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.216 404 G C 0.992 175.868 174.900 -0.040 0.000 1.171 404 G CA 0.727 45.880 45.100 0.088 0.000 0.775 404 G HN 0.267 nan 8.290 nan 0.000 0.543 405 Y N 0.968 121.167 120.300 -0.168 0.000 2.200 405 Y HA -0.011 4.535 4.550 -0.007 0.000 0.290 405 Y C 2.896 178.376 175.900 -0.700 0.000 1.137 405 Y CA 1.548 59.381 58.100 -0.445 0.000 1.163 405 Y CB -0.224 37.945 38.460 -0.485 0.000 0.988 405 Y HN 0.287 nan 8.280 nan 0.000 0.518 406 E N -0.282 119.763 120.200 -0.257 0.000 2.153 406 E HA -0.206 4.140 4.350 -0.006 0.000 0.194 406 E C 2.208 178.793 176.600 -0.026 0.000 0.988 406 E CA 0.938 57.255 56.400 -0.138 0.000 0.811 406 E CB -0.138 29.558 29.700 -0.006 0.000 0.746 406 E HN 0.435 nan 8.360 nan 0.000 0.466 407 R N 0.291 120.788 120.500 -0.005 0.000 2.092 407 R HA -0.084 4.252 4.340 -0.006 0.000 0.231 407 R C 2.292 178.722 176.300 0.216 0.000 1.119 407 R CA 0.830 56.973 56.100 0.072 0.000 0.970 407 R CB -0.112 30.193 30.300 0.008 0.000 0.864 407 R HN 0.166 nan 8.270 nan 0.000 0.440 408 I N 0.129 120.787 120.570 0.147 0.000 2.226 408 I HA -0.291 3.875 4.170 -0.006 0.000 0.245 408 I C 2.042 178.259 176.117 0.167 0.000 1.100 408 I CA 1.639 62.975 61.300 0.060 0.000 1.374 408 I CB -1.049 36.857 38.000 -0.157 0.000 1.057 408 I HN 0.265 nan 8.210 nan 0.000 0.413 409 Y N 0.693 121.035 120.300 0.070 0.000 2.207 409 Y HA -0.312 4.235 4.550 -0.004 0.000 0.287 409 Y C 2.609 178.546 175.900 0.062 0.000 1.156 409 Y CA 1.188 59.328 58.100 0.067 0.000 1.182 409 Y CB -0.456 38.056 38.460 0.088 0.000 0.979 409 Y HN 0.313 nan 8.280 nan 0.000 0.521 410 N N 0.367 119.200 118.700 0.222 0.000 2.142 410 N HA -0.162 4.575 4.740 -0.006 0.000 0.186 410 N C 1.397 176.975 175.510 0.113 0.000 1.023 410 N CA 1.364 54.499 53.050 0.141 0.000 0.852 410 N CB -0.052 38.495 38.487 0.100 0.000 0.998 410 N HN 0.148 nan 8.380 nan 0.000 0.424 411 E N -0.211 120.063 120.200 0.123 0.000 2.474 411 E HA -0.008 4.338 4.350 -0.006 0.000 0.194 411 E C 1.559 178.174 176.600 0.025 0.000 1.041 411 E CA -0.106 56.352 56.400 0.095 0.000 0.874 411 E CB -0.049 29.755 29.700 0.173 0.000 0.914 411 E HN 0.419 nan 8.360 nan 0.000 0.498 412 I N 2.108 122.670 120.570 -0.012 0.000 2.335 412 I HA -0.168 3.999 4.170 -0.006 0.000 0.251 412 I C -1.161 174.823 176.117 -0.220 0.000 1.129 412 I CA 1.146 62.338 61.300 -0.180 0.000 1.402 412 I CB -0.719 37.107 38.000 -0.290 0.000 1.069 412 I HN -0.031 nan 8.210 nan 0.000 0.424 413 P HA -0.121 nan 4.420 nan 0.000 0.215 413 P C 1.129 178.438 177.300 0.015 0.000 1.153 413 P CA 1.556 64.694 63.100 0.063 0.000 0.853 413 P CB -0.023 31.747 31.700 0.117 0.000 0.788 414 D N -1.237 119.164 120.400 0.001 0.000 2.162 414 D HA -0.010 4.626 4.640 -0.006 0.000 0.203 414 D C 1.953 178.236 176.300 -0.028 0.000 0.967 414 D CA 0.672 54.671 54.000 -0.001 0.000 0.840 414 D CB -0.600 40.208 40.800 0.014 0.000 0.972 414 D HN 0.144 nan 8.370 nan 0.000 0.482 415 I N 0.783 121.318 120.570 -0.059 0.000 2.226 415 I HA -0.275 3.891 4.170 -0.006 0.000 0.245 415 I C 2.031 178.088 176.117 -0.101 0.000 1.100 415 I CA 0.948 62.196 61.300 -0.087 0.000 1.374 415 I CB -0.216 37.707 38.000 -0.128 0.000 1.057 415 I HN -0.046 nan 8.210 nan 0.000 0.413 416 N N 0.911 119.529 118.700 -0.137 0.000 2.309 416 N HA -0.109 4.628 4.740 -0.006 0.000 0.182 416 N C 1.802 177.285 175.510 -0.044 0.000 1.018 416 N CA 0.977 53.961 53.050 -0.109 0.000 0.876 416 N CB -0.056 38.352 38.487 -0.132 0.000 0.972 416 N HN 0.253 nan 8.380 nan 0.000 0.434 417 L N -0.091 121.118 121.223 -0.023 0.000 2.056 417 L HA -0.114 4.222 4.340 -0.006 0.000 0.207 417 L C 1.511 178.365 176.870 -0.027 0.000 1.078 417 L CA 0.997 55.828 54.840 -0.015 0.000 0.749 417 L CB -0.388 41.671 42.059 -0.000 0.000 0.901 417 L HN 0.188 nan 8.230 nan 0.000 0.433 418 D N -0.553 119.829 120.400 -0.030 0.000 2.144 418 D HA -0.042 4.595 4.640 -0.006 0.000 0.200 418 D C 0.472 176.752 176.300 -0.033 0.000 0.978 418 D CA 0.979 54.963 54.000 -0.028 0.000 0.833 418 D CB 0.311 41.095 40.800 -0.027 0.000 0.961 418 D HN 0.077 nan 8.370 nan 0.000 0.470 419 V N 2.371 122.258 119.914 -0.045 0.000 2.380 419 V HA 0.229 4.345 4.120 -0.006 0.000 0.272 419 V C -2.421 173.638 176.094 -0.057 0.000 1.011 419 V CA -1.650 60.626 62.300 -0.040 0.000 0.826 419 V CB 1.768 33.568 31.823 -0.038 0.000 1.040 419 V HN -0.149 nan 8.190 nan 0.000 0.441 420 P HA 0.101 nan 4.420 nan 0.000 0.266 420 P C 0.386 177.572 177.300 -0.190 0.000 1.193 420 P CA 0.653 63.609 63.100 -0.241 0.000 0.770 420 P CB 0.123 31.607 31.700 -0.360 0.000 0.836 421 H N -1.015 118.096 119.070 0.068 0.000 3.109 421 H HA -0.129 4.425 4.556 -0.003 0.000 0.245 421 H C 1.066 176.438 175.328 0.075 0.000 1.187 421 H CA 0.981 57.077 56.048 0.081 0.000 1.136 421 H CB -2.285 27.510 29.762 0.055 0.000 1.243 421 H HN 0.324 nan 8.280 nan 0.000 0.328 422 S N -0.531 115.217 115.700 0.079 0.000 2.423 422 S HA -0.094 4.372 4.470 -0.006 0.000 0.231 422 S C 1.764 176.369 174.600 0.008 0.000 1.014 422 S CA 1.039 59.242 58.200 0.005 0.000 0.965 422 S CB -0.188 62.947 63.200 -0.107 0.000 0.785 422 S HN 0.477 nan 8.310 nan 0.000 0.495 423 Y N 1.918 122.254 120.300 0.059 0.000 2.165 423 Y HA -0.165 4.382 4.550 -0.005 0.000 0.286 423 Y C 2.917 178.867 175.900 0.083 0.000 1.155 423 Y CA 1.408 59.544 58.100 0.059 0.000 1.164 423 Y CB -0.456 38.028 38.460 0.041 0.000 0.978 423 Y HN 0.189 nan 8.280 nan 0.000 0.513 424 S N -0.631 115.223 115.700 0.256 0.000 2.368 424 S HA -0.163 4.304 4.470 -0.006 0.000 0.224 424 S C 2.185 176.896 174.600 0.185 0.000 1.029 424 S CA 1.347 59.659 58.200 0.188 0.000 0.988 424 S CB -0.607 62.686 63.200 0.155 0.000 0.838 424 S HN 0.198 nan 8.310 nan 0.000 0.462 425 V N 1.960 121.985 119.914 0.184 0.000 2.295 425 V HA -0.135 3.982 4.120 -0.006 0.000 0.246 425 V C 2.265 178.526 176.094 0.279 0.000 1.049 425 V CA 1.515 63.955 62.300 0.232 0.000 1.024 425 V CB -0.709 31.223 31.823 0.182 0.000 0.648 425 V HN 0.360 nan 8.190 nan 0.000 0.447 426 L N 0.615 121.946 121.223 0.180 0.000 2.012 426 L HA -0.183 4.153 4.340 -0.006 0.000 0.210 426 L C 2.444 179.474 176.870 0.266 0.000 1.073 426 L CA 2.439 57.391 54.840 0.187 0.000 0.748 426 L CB -0.765 41.355 42.059 0.103 0.000 0.891 426 L HN 0.408 nan 8.230 nan 0.000 0.431 427 E N -0.098 120.234 120.200 0.221 0.000 2.085 427 E HA -0.278 4.069 4.350 -0.006 0.000 0.194 427 E C 2.465 179.197 176.600 0.220 0.000 0.994 427 E CA 1.651 58.165 56.400 0.189 0.000 0.801 427 E CB -0.294 29.490 29.700 0.140 0.000 0.743 427 E HN 0.451 nan 8.360 nan 0.000 0.453 428 R N -1.239 119.424 120.500 0.272 0.000 2.081 428 R HA -0.140 4.197 4.340 -0.006 0.000 0.235 428 R C 2.273 178.850 176.300 0.461 0.000 1.131 428 R CA 1.511 57.807 56.100 0.328 0.000 0.960 428 R CB -0.512 29.979 30.300 0.319 0.000 0.856 428 R HN 0.297 nan 8.270 nan 0.000 0.436 429 F N 0.118 120.262 119.950 0.323 0.000 2.102 429 F HA -0.186 4.336 4.527 -0.008 0.000 0.298 429 F C 2.084 177.936 175.800 0.087 0.000 1.105 429 F CA 1.539 59.539 58.000 0.000 0.000 1.239 429 F CB -0.521 38.321 39.000 -0.263 0.000 0.991 429 F HN -0.142 nan 8.300 nan 0.000 0.474 430 V N 0.342 120.404 119.914 0.247 0.000 2.427 430 V HA -0.254 3.863 4.120 -0.006 0.000 0.248 430 V C 2.096 178.249 176.094 0.098 0.000 1.051 430 V CA 2.380 64.801 62.300 0.203 0.000 1.048 430 V CB -0.389 31.622 31.823 0.314 0.000 0.666 430 V HN 0.439 nan 8.190 nan 0.000 0.456 431 E N -0.446 119.824 120.200 0.117 0.000 2.077 431 E HA -0.244 4.102 4.350 -0.006 0.000 0.193 431 E C 2.174 178.839 176.600 0.108 0.000 0.989 431 E CA 1.654 58.128 56.400 0.124 0.000 0.800 431 E CB -0.114 29.657 29.700 0.118 0.000 0.746 431 E HN 0.710 nan 8.360 nan 0.000 0.452 432 E N 0.023 120.251 120.200 0.046 0.000 2.150 432 E HA -0.147 4.199 4.350 -0.006 0.000 0.193 432 E C 2.234 178.763 176.600 -0.119 0.000 0.985 432 E CA 0.754 57.149 56.400 -0.009 0.000 0.814 432 E CB -0.071 29.663 29.700 0.057 0.000 0.752 432 E HN 0.302 nan 8.360 nan 0.000 0.466 433 C N 0.558 119.722 119.300 -0.227 0.000 2.429 433 C HA -0.129 4.327 4.460 -0.006 0.000 0.277 433 C C 2.409 177.344 174.990 -0.092 0.000 1.262 433 C CA 0.271 59.167 59.018 -0.204 0.000 1.733 433 C CB -1.023 26.595 27.740 -0.202 0.000 2.010 433 C HN 0.412 nan 8.230 nan 0.000 0.483 434 F N 1.716 121.572 119.950 -0.156 0.000 2.134 434 F HA -0.186 4.337 4.527 -0.006 0.000 0.299 434 F C 2.491 178.237 175.800 -0.091 0.000 1.097 434 F CA 1.768 59.690 58.000 -0.130 0.000 1.264 434 F CB -0.685 38.260 39.000 -0.093 0.000 1.001 434 F HN 0.293 nan 8.300 nan 0.000 0.479 435 Q N -0.253 119.491 119.800 -0.093 0.000 2.234 435 Q HA -0.145 4.192 4.340 -0.006 0.000 0.206 435 Q C 2.153 178.054 176.000 -0.165 0.000 0.980 435 Q CA 1.371 57.090 55.803 -0.139 0.000 0.869 435 Q CB -0.411 28.318 28.738 -0.016 0.000 0.912 435 Q HN 0.507 nan 8.270 nan 0.000 0.436 436 A N -0.379 122.356 122.820 -0.143 0.000 2.208 436 A HA 0.300 4.616 4.320 -0.006 0.000 0.209 436 A C 1.503 179.014 177.584 -0.121 0.000 1.161 436 A CA 0.750 52.724 52.037 -0.105 0.000 0.782 436 A CB -0.149 18.805 19.000 -0.076 0.000 0.816 436 A HN 0.441 nan 8.150 nan 0.000 0.477 437 G N -0.184 108.483 108.800 -0.222 0.000 2.141 437 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.242 437 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.242 437 G C 0.738 175.517 174.900 -0.202 0.000 0.982 437 G CA 0.510 45.483 45.100 -0.211 0.000 0.662 437 G HN 1.277 nan 8.290 nan 0.000 0.527 438 I N -1.307 119.087 120.570 -0.292 0.000 3.968 438 I HA 0.580 4.746 4.170 -0.006 0.000 0.328 438 I C 0.799 176.421 176.117 -0.825 0.000 1.290 438 I CA -0.240 60.703 61.300 -0.594 0.000 1.163 438 I CB 0.139 37.964 38.000 -0.291 0.000 1.024 438 I HN 0.347 nan 8.210 nan 0.000 0.413 439 I N -0.517 119.759 120.570 -0.490 0.000 2.828 439 I HA 0.606 4.772 4.170 -0.006 0.000 0.302 439 I C 0.136 176.164 176.117 -0.149 0.000 1.101 439 I CA -0.889 60.141 61.300 -0.451 0.000 1.031 439 I CB 2.134 39.832 38.000 -0.503 0.000 1.231 439 I HN 0.071 nan 8.210 nan 0.000 0.427 440 S N 3.086 118.697 115.700 -0.147 0.000 2.584 440 S HA 0.153 4.619 4.470 -0.006 0.000 0.270 440 S C 0.895 175.539 174.600 0.073 0.000 1.346 440 S CA -0.209 57.996 58.200 0.010 0.000 1.018 440 S CB 1.369 64.547 63.200 -0.037 0.000 0.899 440 S HN 0.948 nan 8.310 nan 0.000 0.542 441 K N 0.558 121.036 120.400 0.128 0.000 2.097 441 K HA -0.217 4.099 4.320 -0.006 0.000 0.206 441 K C 2.361 178.845 176.600 -0.193 0.000 1.049 441 K CA 1.609 57.775 56.287 -0.202 0.000 0.933 441 K CB -0.334 32.124 32.500 -0.071 0.000 0.717 441 K HN 0.830 nan 8.250 nan 0.000 0.442 442 Q N 0.453 120.204 119.800 -0.081 0.000 2.061 442 Q HA -0.215 4.122 4.340 -0.006 0.000 0.204 442 Q C 2.128 178.099 176.000 -0.048 0.000 0.984 442 Q CA 1.642 57.410 55.803 -0.059 0.000 0.846 442 Q CB -0.116 28.608 28.738 -0.024 0.000 0.902 442 Q HN 0.326 nan 8.270 nan 0.000 0.421 443 L N 0.998 122.191 121.223 -0.050 0.000 2.093 443 L HA -0.131 4.206 4.340 -0.006 0.000 0.208 443 L C 2.534 179.430 176.870 0.042 0.000 1.085 443 L CA 1.722 56.562 54.840 0.000 0.000 0.755 443 L CB -0.600 41.387 42.059 -0.119 0.000 0.904 443 L HN 0.177 nan 8.230 nan 0.000 0.435 444 R N -0.468 119.974 120.500 -0.096 0.000 2.083 444 R HA -0.189 4.147 4.340 -0.006 0.000 0.237 444 R C 1.706 177.928 176.300 -0.131 0.000 1.137 444 R CA 2.025 58.048 56.100 -0.129 0.000 0.951 444 R CB -0.371 29.680 30.300 -0.414 0.000 0.851 444 R HN 0.388 nan 8.270 nan 0.000 0.434 445 D N 0.552 120.850 120.400 -0.169 0.000 2.264 445 D HA -0.108 4.528 4.640 -0.006 0.000 0.208 445 D C 1.781 178.007 176.300 -0.124 0.000 0.966 445 D CA 0.694 54.606 54.000 -0.147 0.000 0.864 445 D CB -0.030 40.689 40.800 -0.136 0.000 0.933 445 D HN 0.298 nan 8.370 nan 0.000 0.499 446 L N 0.187 121.358 121.223 -0.085 0.000 2.465 446 L HA -0.020 4.316 4.340 -0.006 0.000 0.224 446 L C 1.054 177.646 176.870 -0.463 0.000 1.145 446 L CA -0.162 54.616 54.840 -0.104 0.000 0.834 446 L CB -0.020 42.113 42.059 0.123 0.000 0.944 446 L HN 0.069 nan 8.230 nan 0.000 0.451 447 C N 2.503 121.416 119.300 -0.644 0.000 2.592 447 C HA 0.053 4.509 4.460 -0.006 0.000 0.408 447 C C -0.354 174.371 174.990 -0.441 0.000 1.436 447 C CA -1.335 57.099 59.018 -0.972 0.000 1.595 447 C CB 0.236 27.736 27.740 -0.400 0.000 2.487 447 C HN 0.188 nan 8.230 nan 0.000 0.610 448 P HA -0.038 nan 4.420 nan 0.000 0.230 448 P C 1.397 178.711 177.300 0.024 0.000 1.158 448 P CA 1.048 64.107 63.100 -0.068 0.000 0.769 448 P CB -0.054 31.690 31.700 0.073 0.000 0.807 449 S N -0.423 115.336 115.700 0.098 0.000 2.419 449 S HA -0.094 4.372 4.470 -0.006 0.000 0.235 449 S C 1.245 175.836 174.600 -0.015 0.000 1.019 449 S CA 0.826 59.091 58.200 0.108 0.000 0.982 449 S CB -0.448 62.860 63.200 0.179 0.000 0.789 449 S HN 0.278 nan 8.310 nan 0.000 0.490 450 R N 0.000 120.473 120.500 -0.045 0.000 2.786 450 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 450 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 450 R CB 0.000 30.255 30.300 -0.074 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535