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 2zpx_1_C DATA FIRST_RESID 8 DATA SEQUENCE PSDMPVAHVV ANPQAEGQLQ WLNRRANALL ANGVELRDNQ LVVPSEGLYL DATA SEQUENCE IYSQVLFSGQ GcPSTHVLLT HTISRITPAI NRPVNLLSAI RSPcQXXXXX DATA SEQUENCE XXXANPWYEP IYLGGVFQLE PGDRLSAEIN RPDYLDFAES GQVYFGIIAL 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.299 177.300 -0.002 0.000 1.155 8 P CA 0.000 63.101 63.100 0.002 0.000 0.800 8 P CB 0.000 31.702 31.700 0.003 0.000 0.726 9 S N -0.606 115.092 115.700 -0.003 0.000 3.813 9 S HA 0.300 4.766 4.470 -0.006 0.000 0.309 9 S C -0.210 174.385 174.600 -0.007 0.000 1.136 9 S CA -0.326 57.870 58.200 -0.006 0.000 1.190 9 S CB -0.010 63.185 63.200 -0.009 0.000 1.582 9 S HN 0.575 nan 8.310 nan 0.000 0.647 10 D N 1.724 122.117 120.400 -0.012 0.000 1.706 10 D HA 0.042 4.679 4.640 -0.006 0.000 0.299 10 D C 0.777 177.067 176.300 -0.018 0.000 1.173 10 D CA 1.025 55.016 54.000 -0.015 0.000 1.020 10 D CB -0.236 40.551 40.800 -0.021 0.000 1.690 10 D HN 0.246 nan 8.370 nan 0.000 0.585 11 M N 0.827 120.409 119.600 -0.030 0.000 2.228 11 M HA 0.122 4.599 4.480 -0.006 0.000 0.303 11 M C -2.074 174.207 176.300 -0.033 0.000 1.099 11 M CA -1.014 54.259 55.300 -0.046 0.000 1.171 11 M CB -0.998 31.554 32.600 -0.080 0.000 1.412 11 M HN -0.094 nan 8.290 nan 0.000 0.447 12 P HA 0.224 nan 4.420 nan 0.000 0.269 12 P C -0.849 176.459 177.300 0.014 0.000 1.209 12 P CA -0.173 62.939 63.100 0.020 0.000 0.776 12 P CB 0.706 32.465 31.700 0.099 0.000 0.876 13 V N 1.061 120.992 119.914 0.028 0.000 3.098 13 V HA 0.787 4.904 4.120 -0.006 0.000 0.294 13 V C -1.990 174.106 176.094 0.002 0.000 1.351 13 V CA -0.550 61.763 62.300 0.022 0.000 0.999 13 V CB 1.886 33.722 31.823 0.021 0.000 1.104 13 V HN 0.711 nan 8.190 nan 0.000 0.438 14 A N 3.476 126.280 122.820 -0.027 0.000 2.547 14 A HA 0.870 5.186 4.320 -0.006 0.000 0.297 14 A C -1.427 176.117 177.584 -0.067 0.000 1.056 14 A CA -0.124 51.863 52.037 -0.083 0.000 0.688 14 A CB 1.664 20.543 19.000 -0.201 0.000 1.282 14 A HN 1.865 nan 8.150 nan 0.000 0.400 15 H N 0.973 119.972 119.070 -0.119 0.000 2.643 15 H HA 0.440 4.990 4.556 -0.010 0.000 0.229 15 H C -0.493 174.827 175.328 -0.014 0.000 1.410 15 H CA 0.058 56.072 56.048 -0.058 0.000 1.458 15 H CB 0.464 30.263 29.762 0.061 0.000 1.792 15 H HN 1.010 nan 8.280 nan 0.000 0.563 16 V N 1.317 121.050 119.914 -0.302 0.000 3.264 16 V HA 0.742 4.859 4.120 -0.006 0.000 0.304 16 V C 0.067 176.172 176.094 0.018 0.000 1.086 16 V CA 0.188 62.436 62.300 -0.087 0.000 1.090 16 V CB 1.299 33.113 31.823 -0.015 0.000 1.112 16 V HN 0.457 nan 8.190 nan 0.000 0.472 17 V N -0.722 119.361 119.914 0.282 0.000 3.160 17 V HA 0.998 5.114 4.120 -0.006 0.000 0.310 17 V C 0.353 176.730 176.094 0.471 0.000 1.181 17 V CA -0.564 61.983 62.300 0.411 0.000 1.047 17 V CB 0.946 32.926 31.823 0.260 0.000 1.068 17 V HN 1.885 nan 8.190 nan 0.000 0.441 18 A N 1.569 124.596 122.820 0.345 0.000 2.364 18 A HA 0.416 4.732 4.320 -0.006 0.000 0.258 18 A C 0.328 177.932 177.584 0.033 0.000 1.131 18 A CA 0.261 52.344 52.037 0.075 0.000 0.800 18 A CB -0.180 18.869 19.000 0.082 0.000 1.086 18 A HN 1.194 nan 8.150 nan 0.000 0.508 19 N N -0.307 118.355 118.700 -0.064 0.000 2.531 19 N HA 0.345 5.082 4.740 -0.006 0.000 0.268 19 N C -2.413 172.944 175.510 -0.255 0.000 1.023 19 N CA -1.860 51.127 53.050 -0.105 0.000 0.896 19 N CB 1.713 40.148 38.487 -0.086 0.000 1.233 19 N HN 0.070 nan 8.380 nan 0.000 0.512 20 P HA -0.115 nan 4.420 nan 0.000 0.214 20 P C 0.883 177.889 177.300 -0.490 0.000 1.163 20 P CA 1.311 64.036 63.100 -0.626 0.000 0.883 20 P CB 0.454 31.927 31.700 -0.378 0.000 0.788 21 Q N -0.766 118.878 119.800 -0.259 0.000 2.436 21 Q HA 0.069 4.405 4.340 -0.006 0.000 0.209 21 Q C 1.548 177.470 176.000 -0.130 0.000 0.965 21 Q CA 0.849 56.552 55.803 -0.167 0.000 0.910 21 Q CB -1.077 27.598 28.738 -0.105 0.000 0.980 21 Q HN 0.206 nan 8.270 nan 0.000 0.491 22 A N 1.450 124.185 122.820 -0.141 0.000 2.346 22 A HA -0.030 4.287 4.320 -0.006 0.000 0.242 22 A C 0.602 178.158 177.584 -0.048 0.000 1.323 22 A CA -0.214 51.773 52.037 -0.084 0.000 0.940 22 A CB -0.488 18.462 19.000 -0.084 0.000 0.943 22 A HN 0.079 nan 8.150 nan 0.000 0.501 23 E N 0.547 120.713 120.200 -0.056 0.000 2.637 23 E HA 0.068 4.414 4.350 -0.006 0.000 0.231 23 E C 1.005 177.628 176.600 0.039 0.000 1.226 23 E CA 1.105 57.526 56.400 0.034 0.000 0.950 23 E CB -0.628 29.079 29.700 0.012 0.000 1.049 23 E HN 0.629 nan 8.360 nan 0.000 0.494 24 G N 3.808 112.642 108.800 0.058 0.000 4.203 24 G HA2 -0.113 3.844 3.960 -0.006 0.000 0.197 24 G HA3 -0.113 3.844 3.960 -0.006 0.000 0.197 24 G C 0.113 175.021 174.900 0.014 0.000 1.112 24 G CA -0.468 44.646 45.100 0.023 0.000 0.856 24 G HN 0.397 nan 8.290 nan 0.000 0.317 25 Q N -0.412 119.386 119.800 -0.004 0.000 2.572 25 Q HA 0.584 4.921 4.340 -0.006 0.000 0.284 25 Q C -1.025 174.926 176.000 -0.082 0.000 1.091 25 Q CA -0.705 55.075 55.803 -0.038 0.000 0.840 25 Q CB 2.272 30.979 28.738 -0.052 0.000 1.433 25 Q HN 0.321 nan 8.270 nan 0.000 0.471 26 L N 2.071 123.193 121.223 -0.169 0.000 2.288 26 L HA 0.300 4.636 4.340 -0.006 0.000 0.283 26 L C -0.488 176.086 176.870 -0.494 0.000 1.072 26 L CA 0.028 54.655 54.840 -0.354 0.000 0.862 26 L CB 0.447 42.244 42.059 -0.437 0.000 1.245 26 L HN 0.495 nan 8.230 nan 0.000 0.432 27 Q N 4.071 123.635 119.800 -0.394 0.000 2.293 27 Q HA 0.278 4.614 4.340 -0.006 0.000 0.261 27 Q C -1.600 174.235 176.000 -0.274 0.000 0.960 27 Q CA -0.659 54.964 55.803 -0.301 0.000 0.882 27 Q CB 1.283 29.948 28.738 -0.122 0.000 1.275 27 Q HN 0.555 nan 8.270 nan 0.000 0.445 28 W N 4.813 126.142 121.300 0.048 0.000 2.315 28 W HA 0.479 5.131 4.660 -0.013 0.000 0.316 28 W C -0.572 175.975 176.519 0.047 0.000 1.211 28 W CA -0.644 56.741 57.345 0.067 0.000 1.201 28 W CB 0.719 30.249 29.460 0.117 0.000 1.184 28 W HN 0.401 nan 8.180 nan 0.000 0.544 29 L N 2.111 123.518 121.223 0.306 0.000 2.333 29 L HA 0.389 4.725 4.340 -0.006 0.000 0.263 29 L C -0.186 176.771 176.870 0.146 0.000 1.014 29 L CA -1.153 53.791 54.840 0.172 0.000 0.820 29 L CB 1.749 43.876 42.059 0.113 0.000 1.352 29 L HN 0.375 nan 8.230 nan 0.000 0.421 30 N N 0.853 119.613 118.700 0.099 0.000 3.194 30 N HA 0.207 4.943 4.740 -0.006 0.000 0.271 30 N C 0.077 175.628 175.510 0.069 0.000 1.308 30 N CA -0.390 52.705 53.050 0.076 0.000 1.042 30 N CB 0.327 38.848 38.487 0.056 0.000 1.310 30 N HN 0.456 nan 8.380 nan 0.000 0.502 31 R N 0.802 121.350 120.500 0.081 0.000 1.575 31 R HA 0.307 4.643 4.340 -0.006 0.000 0.094 31 R C 0.672 177.012 176.300 0.067 0.000 0.590 31 R CA -0.223 55.919 56.100 0.070 0.000 1.957 31 R CB -0.101 30.243 30.300 0.073 0.000 0.778 31 R HN 0.396 nan 8.270 nan 0.000 0.730 32 R N -0.930 119.609 120.500 0.064 0.000 2.496 32 R HA 0.240 4.576 4.340 -0.006 0.000 0.369 32 R C 0.973 177.302 176.300 0.048 0.000 0.896 32 R CA 0.642 56.774 56.100 0.053 0.000 1.147 32 R CB 0.244 30.566 30.300 0.038 0.000 1.697 32 R HN 0.525 nan 8.270 nan 0.000 0.518 33 A N 0.707 123.561 122.820 0.057 0.000 1.854 33 A HA 0.045 4.361 4.320 -0.006 0.000 0.214 33 A C -0.112 177.483 177.584 0.018 0.000 1.192 33 A CA 1.299 53.355 52.037 0.033 0.000 0.611 33 A CB -0.234 18.785 19.000 0.032 0.000 0.832 33 A HN 0.501 nan 8.150 nan 0.000 0.442 34 N N -1.694 117.021 118.700 0.025 0.000 2.549 34 N HA 0.577 5.314 4.740 -0.006 0.000 0.290 34 N C -0.957 174.604 175.510 0.085 0.000 1.122 34 N CA 0.277 53.344 53.050 0.027 0.000 0.885 34 N CB 1.811 40.300 38.487 0.002 0.000 1.455 34 N HN 0.373 nan 8.380 nan 0.000 0.521 35 A N 2.114 125.008 122.820 0.123 0.000 2.340 35 A HA 0.900 5.217 4.320 -0.006 0.000 0.331 35 A C -0.725 176.944 177.584 0.141 0.000 1.140 35 A CA -0.585 51.581 52.037 0.215 0.000 0.801 35 A CB 0.717 19.807 19.000 0.149 0.000 1.234 35 A HN 0.598 nan 8.150 nan 0.000 0.469 36 L N 0.608 121.924 121.223 0.155 0.000 2.257 36 L HA 0.850 5.186 4.340 -0.006 0.000 0.257 36 L C -1.065 175.833 176.870 0.047 0.000 1.033 36 L CA -1.060 53.832 54.840 0.086 0.000 0.835 36 L CB 2.006 44.116 42.059 0.085 0.000 1.398 36 L HN 0.624 nan 8.230 nan 0.000 0.429 37 L N 1.339 122.577 121.223 0.025 0.000 3.566 37 L HA 0.630 4.966 4.340 -0.006 0.000 0.216 37 L C -1.256 175.620 176.870 0.009 0.000 1.010 37 L CA 0.328 55.171 54.840 0.004 0.000 1.341 37 L CB 0.337 42.399 42.059 0.005 0.000 1.688 37 L HN 0.837 nan 8.230 nan 0.000 0.708 38 A N 2.022 124.847 122.820 0.009 0.000 2.529 38 A HA 0.799 5.116 4.320 -0.006 0.000 0.296 38 A C -0.269 177.323 177.584 0.013 0.000 1.205 38 A CA -0.077 51.967 52.037 0.011 0.000 0.671 38 A CB 0.988 19.995 19.000 0.012 0.000 1.301 38 A HN 0.641 nan 8.150 nan 0.000 0.450 39 N N -0.715 117.992 118.700 0.013 0.000 2.746 39 N HA -0.189 4.547 4.740 -0.006 0.000 0.250 39 N C 0.954 176.478 175.510 0.024 0.000 1.055 39 N CA 2.419 55.477 53.050 0.014 0.000 0.699 39 N CB -1.317 37.176 38.487 0.010 0.000 0.919 39 N HN 2.361 nan 8.380 nan 0.000 0.548 40 G N -2.464 106.348 108.800 0.021 0.000 2.420 40 G HA2 -0.350 3.606 3.960 -0.006 0.000 0.221 40 G HA3 -0.350 3.606 3.960 -0.006 0.000 0.221 40 G C 0.083 174.996 174.900 0.022 0.000 1.117 40 G CA 0.111 45.225 45.100 0.025 0.000 0.657 40 G HN 0.526 nan 8.290 nan 0.000 0.512 41 V N 2.033 121.961 119.914 0.025 0.000 2.599 41 V HA 0.471 4.588 4.120 -0.006 0.000 0.300 41 V C 0.564 176.654 176.094 -0.007 0.000 1.034 41 V CA 0.711 63.014 62.300 0.006 0.000 1.115 41 V CB 1.299 33.122 31.823 0.001 0.000 0.934 41 V HN 0.507 nan 8.190 nan 0.000 0.485 42 E N 2.440 122.632 120.200 -0.014 0.000 2.369 42 E HA 0.556 4.902 4.350 -0.006 0.000 0.270 42 E C -1.475 175.121 176.600 -0.006 0.000 0.909 42 E CA -1.118 55.279 56.400 -0.005 0.000 0.775 42 E CB 2.555 32.257 29.700 0.004 0.000 1.270 42 E HN 0.474 nan 8.360 nan 0.000 0.445 43 L N 2.495 123.726 121.223 0.013 0.000 2.277 43 L HA 0.416 4.752 4.340 -0.006 0.000 0.284 43 L C -1.146 175.753 176.870 0.049 0.000 1.028 43 L CA -0.010 54.852 54.840 0.037 0.000 0.835 43 L CB 0.410 42.504 42.059 0.058 0.000 1.215 43 L HN 0.385 nan 8.230 nan 0.000 0.425 44 R N 4.333 124.862 120.500 0.049 0.000 2.513 44 R HA 0.409 4.745 4.340 -0.006 0.000 0.301 44 R C -0.873 175.461 176.300 0.057 0.000 0.968 44 R CA -0.749 55.378 56.100 0.045 0.000 0.872 44 R CB 1.453 31.770 30.300 0.027 0.000 1.177 44 R HN 0.639 nan 8.270 nan 0.000 0.444 45 D N 2.036 122.469 120.400 0.056 0.000 2.800 45 D HA -0.201 4.435 4.640 -0.006 0.000 0.232 45 D C -0.411 175.942 176.300 0.088 0.000 1.137 45 D CA 1.028 55.061 54.000 0.056 0.000 0.718 45 D CB -0.808 40.017 40.800 0.041 0.000 1.084 45 D HN 0.843 nan 8.370 nan 0.000 0.432 46 N N -0.122 118.653 118.700 0.124 0.000 2.735 46 N HA -0.254 4.482 4.740 -0.006 0.000 0.248 46 N C -0.986 174.696 175.510 0.287 0.000 1.083 46 N CA 1.689 54.871 53.050 0.219 0.000 0.703 46 N CB -0.395 38.183 38.487 0.153 0.000 1.005 46 N HN 0.637 nan 8.380 nan 0.000 0.550 47 Q N -0.550 119.367 119.800 0.196 0.000 2.418 47 Q HA 0.509 4.845 4.340 -0.006 0.000 0.282 47 Q C -0.624 175.435 176.000 0.098 0.000 1.044 47 Q CA -0.912 54.992 55.803 0.168 0.000 0.813 47 Q CB 1.555 30.352 28.738 0.099 0.000 1.428 47 Q HN 0.150 nan 8.270 nan 0.000 0.402 48 L N 1.160 122.425 121.223 0.070 0.000 2.334 48 L HA 0.556 4.893 4.340 -0.006 0.000 0.277 48 L C -0.609 176.225 176.870 -0.059 0.000 1.075 48 L CA -0.881 53.928 54.840 -0.051 0.000 0.804 48 L CB 1.194 43.129 42.059 -0.206 0.000 1.174 48 L HN 0.290 nan 8.230 nan 0.000 0.438 49 V N 3.285 123.160 119.914 -0.065 0.000 2.407 49 V HA 0.263 4.379 4.120 -0.006 0.000 0.291 49 V C 0.074 176.119 176.094 -0.083 0.000 1.018 49 V CA -0.873 61.387 62.300 -0.066 0.000 0.842 49 V CB 1.873 33.676 31.823 -0.033 0.000 0.996 49 V HN 0.529 nan 8.190 nan 0.000 0.426 50 V N 4.034 123.865 119.914 -0.138 0.000 2.811 50 V HA 0.380 4.496 4.120 -0.006 0.000 0.302 50 V C -1.904 174.166 176.094 -0.040 0.000 1.063 50 V CA -0.649 61.559 62.300 -0.153 0.000 1.088 50 V CB 0.877 32.459 31.823 -0.401 0.000 0.982 50 V HN 0.649 nan 8.190 nan 0.000 0.485 51 P HA 0.117 nan 4.420 nan 0.000 0.209 51 P C 0.537 177.879 177.300 0.069 0.000 1.196 51 P CA 0.891 64.026 63.100 0.058 0.000 0.906 51 P CB 0.077 31.825 31.700 0.079 0.000 0.754 52 S N -1.050 114.727 115.700 0.128 0.000 2.758 52 S HA 0.343 4.809 4.470 -0.006 0.000 0.292 52 S C -0.074 174.623 174.600 0.162 0.000 1.131 52 S CA -0.765 57.504 58.200 0.115 0.000 0.997 52 S CB 0.797 64.051 63.200 0.090 0.000 1.111 52 S HN 0.052 nan 8.310 nan 0.000 0.552 53 E N -0.411 119.860 120.200 0.118 0.000 2.331 53 E HA 0.526 4.872 4.350 -0.006 0.000 0.272 53 E C 0.184 176.885 176.600 0.167 0.000 1.036 53 E CA -0.048 56.427 56.400 0.126 0.000 0.864 53 E CB 0.302 30.046 29.700 0.073 0.000 1.035 53 E HN 0.990 nan 8.360 nan 0.000 0.408 54 G N 2.389 111.322 108.800 0.222 0.000 2.327 54 G HA2 0.118 4.075 3.960 -0.006 0.000 0.291 54 G HA3 0.118 4.075 3.960 -0.006 0.000 0.291 54 G C -1.525 173.533 174.900 0.264 0.000 1.290 54 G CA -1.007 44.202 45.100 0.181 0.000 0.857 54 G HN 0.497 nan 8.290 nan 0.000 0.520 55 L N 0.332 121.634 121.223 0.132 0.000 2.312 55 L HA 0.633 4.969 4.340 -0.006 0.000 0.281 55 L C -0.770 176.180 176.870 0.132 0.000 1.070 55 L CA -0.617 54.319 54.840 0.161 0.000 0.805 55 L CB 1.013 43.109 42.059 0.062 0.000 1.174 55 L HN 0.517 nan 8.230 nan 0.000 0.434 56 Y N 2.506 122.859 120.300 0.088 0.000 2.536 56 Y HA 0.486 5.032 4.550 -0.007 0.000 0.347 56 Y C -0.444 175.535 175.900 0.133 0.000 1.000 56 Y CA -0.931 57.220 58.100 0.084 0.000 1.051 56 Y CB 2.103 40.596 38.460 0.055 0.000 1.259 56 Y HN 0.289 nan 8.280 nan 0.000 0.468 57 L N 4.287 125.669 121.223 0.266 0.000 2.287 57 L HA 0.651 4.988 4.340 -0.006 0.000 0.287 57 L C -1.282 175.742 176.870 0.257 0.000 1.022 57 L CA -0.481 54.518 54.840 0.266 0.000 0.814 57 L CB 0.269 42.465 42.059 0.230 0.000 1.217 57 L HN 0.477 nan 8.230 nan 0.000 0.420 58 I N 6.561 127.284 120.570 0.255 0.000 2.433 58 I HA 0.460 4.627 4.170 -0.006 0.000 0.292 58 I C -0.995 175.218 176.117 0.160 0.000 1.001 58 I CA -0.770 60.578 61.300 0.080 0.000 1.119 58 I CB 1.408 39.419 38.000 0.019 0.000 1.289 58 I HN 0.682 nan 8.210 nan 0.000 0.438 59 Y N 3.373 123.720 120.300 0.079 0.000 2.644 59 Y HA 0.858 5.404 4.550 -0.006 0.000 0.338 59 Y C -0.625 175.307 175.900 0.054 0.000 1.119 59 Y CA -1.398 56.713 58.100 0.018 0.000 1.060 59 Y CB 1.797 40.334 38.460 0.129 0.000 1.294 59 Y HN 0.490 nan 8.280 nan 0.000 0.472 60 S N 0.847 116.575 115.700 0.047 0.000 2.608 60 S HA 0.380 4.846 4.470 -0.006 0.000 0.285 60 S C -2.284 172.203 174.600 -0.188 0.000 1.108 60 S CA -0.696 57.541 58.200 0.062 0.000 0.858 60 S CB 1.668 64.982 63.200 0.191 0.000 1.077 60 S HN 1.060 nan 8.310 nan 0.000 0.450 61 Q N 2.113 121.661 119.800 -0.420 0.000 2.416 61 Q HA 0.764 5.101 4.340 -0.006 0.000 0.281 61 Q C -1.735 174.006 176.000 -0.431 0.000 1.067 61 Q CA -0.826 54.737 55.803 -0.399 0.000 0.809 61 Q CB 2.137 30.582 28.738 -0.488 0.000 1.418 61 Q HN 0.992 nan 8.270 nan 0.000 0.411 62 V N 0.455 120.120 119.914 -0.415 0.000 2.971 62 V HA 0.674 4.790 4.120 -0.006 0.000 0.309 62 V C -1.548 174.259 176.094 -0.480 0.000 1.130 62 V CA -0.935 61.051 62.300 -0.522 0.000 0.964 62 V CB 1.923 33.237 31.823 -0.847 0.000 1.029 62 V HN 0.833 nan 8.190 nan 0.000 0.427 63 L N 3.660 124.604 121.223 -0.464 0.000 2.341 63 L HA 0.723 5.059 4.340 -0.006 0.000 0.278 63 L C -1.418 175.160 176.870 -0.486 0.000 1.005 63 L CA -0.438 54.220 54.840 -0.304 0.000 0.818 63 L CB 1.792 43.815 42.059 -0.059 0.000 1.259 63 L HN 0.743 nan 8.230 nan 0.000 0.418 64 F N 2.124 122.059 119.950 -0.024 0.000 2.458 64 F HA 0.549 5.070 4.527 -0.010 0.000 0.330 64 F C 0.385 175.939 175.800 -0.411 0.000 1.082 64 F CA -0.395 57.535 58.000 -0.117 0.000 0.995 64 F CB 2.122 41.159 39.000 0.063 0.000 1.170 64 F HN 0.275 nan 8.300 nan 0.000 0.478 65 S N 0.742 116.160 115.700 -0.470 0.000 2.540 65 S HA 0.872 5.339 4.470 -0.006 0.000 0.275 65 S C -0.737 173.193 174.600 -1.117 0.000 1.123 65 S CA -0.395 57.152 58.200 -1.088 0.000 0.907 65 S CB 1.476 64.109 63.200 -0.946 0.000 1.081 65 S HN 1.044 nan 8.310 nan 0.000 0.476 66 G N 2.169 109.909 108.800 -1.765 0.000 2.696 66 G HA2 0.536 4.492 3.960 -0.006 0.000 0.295 66 G HA3 0.536 4.492 3.960 -0.006 0.000 0.295 66 G C -1.712 172.868 174.900 -0.533 0.000 1.398 66 G CA -0.619 43.940 45.100 -0.901 0.000 0.920 66 G HN 0.547 nan 8.290 nan 0.000 0.492 67 Q N 0.865 120.620 119.800 -0.075 0.000 2.730 67 Q HA 0.502 4.838 4.340 -0.006 0.000 0.244 67 Q C 0.509 176.605 176.000 0.161 0.000 1.176 67 Q CA -0.061 55.749 55.803 0.012 0.000 1.024 67 Q CB 0.825 29.547 28.738 -0.026 0.000 1.215 67 Q HN 1.753 nan 8.270 nan 0.000 0.542 68 G N 0.549 109.532 108.800 0.305 0.000 2.879 68 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.686 68 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.686 68 G C -0.315 174.742 174.900 0.261 0.000 1.115 68 G CA -0.970 44.281 45.100 0.252 0.000 0.770 68 G HN 0.565 nan 8.290 nan 0.000 0.601 69 c N 4.236 122.917 118.600 0.135 0.000 2.593 69 c HA 0.475 5.042 4.570 -0.006 0.000 0.409 69 c C 0.666 174.792 174.090 0.061 0.000 1.304 69 c CA -0.131 56.225 56.329 0.045 0.000 2.007 69 c CB 0.681 43.128 42.510 -0.106 0.000 2.614 69 c HN 0.811 nan 8.230 nan 0.000 0.585 70 P HA -0.067 nan 4.420 nan 0.000 0.213 70 P C 1.061 178.396 177.300 0.058 0.000 1.170 70 P CA 1.757 64.901 63.100 0.074 0.000 0.893 70 P CB 0.223 31.979 31.700 0.093 0.000 0.784 71 S N -5.025 110.715 115.700 0.066 0.000 4.567 71 S HA 0.218 4.684 4.470 -0.006 0.000 0.167 71 S C 1.142 175.751 174.600 0.016 0.000 1.007 71 S CA 0.669 58.927 58.200 0.096 0.000 1.212 71 S CB 0.504 63.850 63.200 0.244 0.000 1.741 71 S HN 0.178 nan 8.310 nan 0.000 0.689 72 T N 0.409 114.959 114.554 -0.007 0.000 4.643 72 T HA 0.102 4.449 4.350 -0.006 0.000 0.307 72 T C -1.394 173.119 174.700 -0.312 0.000 0.936 72 T CA -0.098 61.874 62.100 -0.213 0.000 0.626 72 T CB -0.747 67.952 68.868 -0.280 0.000 0.965 72 T HN 0.464 nan 8.240 nan 0.000 0.670 73 H N 1.310 120.325 119.070 -0.091 0.000 2.638 73 H HA 0.654 5.207 4.556 -0.006 0.000 0.232 73 H C -0.359 174.905 175.328 -0.107 0.000 1.756 73 H CA -0.156 55.841 56.048 -0.086 0.000 1.234 73 H CB 0.027 29.755 29.762 -0.057 0.000 1.616 73 H HN 0.130 nan 8.280 nan 0.000 0.510 74 V N 2.240 122.093 119.914 -0.103 0.000 2.588 74 V HA 0.354 4.470 4.120 -0.006 0.000 0.304 74 V C -0.372 175.576 176.094 -0.245 0.000 1.042 74 V CA -0.758 61.433 62.300 -0.182 0.000 0.877 74 V CB 2.380 34.036 31.823 -0.278 0.000 0.996 74 V HN 0.396 nan 8.190 nan 0.000 0.425 75 L N 5.313 126.394 121.223 -0.236 0.000 2.409 75 L HA 0.546 4.882 4.340 -0.006 0.000 0.272 75 L C -1.198 175.490 176.870 -0.303 0.000 0.980 75 L CA -0.597 54.103 54.840 -0.233 0.000 0.826 75 L CB 2.084 44.058 42.059 -0.142 0.000 1.268 75 L HN 0.317 nan 8.230 nan 0.000 0.407 76 L N 2.858 123.861 121.223 -0.367 0.000 2.295 76 L HA 0.642 4.978 4.340 -0.006 0.000 0.285 76 L C 0.266 177.008 176.870 -0.213 0.000 1.035 76 L CA -0.036 54.480 54.840 -0.540 0.000 0.806 76 L CB 1.559 43.071 42.059 -0.911 0.000 1.214 76 L HN 0.686 nan 8.230 nan 0.000 0.426 77 T N -0.310 114.192 114.554 -0.086 0.000 2.912 77 T HA 0.523 4.869 4.350 -0.006 0.000 0.299 77 T C -0.872 173.988 174.700 0.266 0.000 1.052 77 T CA -0.695 61.459 62.100 0.091 0.000 0.996 77 T CB 2.173 71.062 68.868 0.035 0.000 1.070 77 T HN 0.678 nan 8.240 nan 0.000 0.465 78 H N 0.809 119.951 119.070 0.121 0.000 2.679 78 H HA 0.626 5.180 4.556 -0.004 0.000 0.360 78 H C -1.300 174.045 175.328 0.028 0.000 1.105 78 H CA -0.753 55.352 56.048 0.095 0.000 1.196 78 H CB 2.138 31.960 29.762 0.101 0.000 1.636 78 H HN 0.853 nan 8.280 nan 0.000 0.531 79 T N 5.405 119.829 114.554 -0.217 0.000 2.894 79 T HA 0.354 4.701 4.350 -0.006 0.000 0.309 79 T C -0.487 174.007 174.700 -0.342 0.000 1.208 79 T CA -0.681 61.266 62.100 -0.254 0.000 1.016 79 T CB 1.507 70.316 68.868 -0.098 0.000 1.192 79 T HN 0.427 nan 8.240 nan 0.000 0.491 80 I N 2.341 122.735 120.570 -0.293 0.000 2.437 80 I HA 0.346 4.512 4.170 -0.006 0.000 0.279 80 I C -0.040 175.951 176.117 -0.211 0.000 1.028 80 I CA -0.474 60.660 61.300 -0.277 0.000 1.142 80 I CB 1.397 39.236 38.000 -0.270 0.000 1.266 80 I HN 0.507 nan 8.210 nan 0.000 0.461 81 S N 5.730 121.330 115.700 -0.166 0.000 2.617 81 S HA 0.528 4.994 4.470 -0.006 0.000 0.283 81 S C -0.149 174.372 174.600 -0.131 0.000 1.189 81 S CA -0.665 57.456 58.200 -0.130 0.000 1.036 81 S CB 1.906 65.055 63.200 -0.085 0.000 1.014 81 S HN 0.552 nan 8.310 nan 0.000 0.522 82 R N 1.501 121.926 120.500 -0.125 0.000 2.437 82 R HA 0.522 4.858 4.340 -0.006 0.000 0.310 82 R C -1.761 174.495 176.300 -0.073 0.000 0.955 82 R CA -0.540 55.490 56.100 -0.117 0.000 0.851 82 R CB 0.385 30.599 30.300 -0.144 0.000 1.161 82 R HN 0.491 nan 8.270 nan 0.000 0.446 83 I N 3.738 124.271 120.570 -0.061 0.000 2.371 83 I HA 0.133 4.300 4.170 -0.006 0.000 0.282 83 I C 0.709 176.803 176.117 -0.039 0.000 1.031 83 I CA -0.092 61.183 61.300 -0.041 0.000 1.180 83 I CB 1.647 39.629 38.000 -0.029 0.000 1.336 83 I HN 0.576 nan 8.210 nan 0.000 0.467 84 T N 7.033 121.568 114.554 -0.032 0.000 2.766 84 T HA 0.280 4.626 4.350 -0.006 0.000 0.295 84 T C -1.418 173.270 174.700 -0.020 0.000 1.024 84 T CA -1.332 60.752 62.100 -0.027 0.000 1.018 84 T CB 0.943 69.799 68.868 -0.018 0.000 1.002 84 T HN 0.401 nan 8.240 nan 0.000 0.532 85 P HA 0.167 nan 4.420 nan 0.000 0.230 85 P C 1.158 178.454 177.300 -0.008 0.000 1.168 85 P CA 0.525 63.617 63.100 -0.012 0.000 0.793 85 P CB -0.082 31.612 31.700 -0.011 0.000 0.851 86 A N 0.567 123.383 122.820 -0.006 0.000 1.845 86 A HA -0.050 4.267 4.320 -0.006 0.000 0.215 86 A C 1.564 179.145 177.584 -0.004 0.000 1.195 86 A CA 1.296 53.331 52.037 -0.004 0.000 0.616 86 A CB -0.929 18.070 19.000 -0.002 0.000 0.832 86 A HN 0.043 nan 8.150 nan 0.000 0.443 87 I N -2.820 117.747 120.570 -0.005 0.000 3.830 87 I HA 0.385 4.552 4.170 -0.006 0.000 0.272 87 I C -0.287 175.825 176.117 -0.008 0.000 1.333 87 I CA -0.711 60.585 61.300 -0.006 0.000 1.006 87 I CB -0.104 37.893 38.000 -0.006 0.000 1.472 87 I HN 0.195 nan 8.210 nan 0.000 0.604 88 N N -0.138 118.557 118.700 -0.008 0.000 2.498 88 N HA 0.205 4.941 4.740 -0.006 0.000 0.272 88 N C -0.948 174.556 175.510 -0.010 0.000 1.534 88 N CA -0.268 52.776 53.050 -0.009 0.000 0.873 88 N CB 0.399 38.882 38.487 -0.006 0.000 1.415 88 N HN 0.287 nan 8.380 nan 0.000 0.496 89 R N 0.249 120.742 120.500 -0.012 0.000 2.589 89 R HA 0.553 4.890 4.340 -0.006 0.000 0.293 89 R C -2.468 173.820 176.300 -0.020 0.000 0.963 89 R CA -2.194 53.898 56.100 -0.013 0.000 0.905 89 R CB 0.782 31.076 30.300 -0.010 0.000 1.144 89 R HN -0.060 nan 8.270 nan 0.000 0.459 90 P HA 0.090 nan 4.420 nan 0.000 0.237 90 P C -0.653 176.625 177.300 -0.036 0.000 1.788 90 P CA -0.189 62.892 63.100 -0.032 0.000 1.061 90 P CB 0.315 31.998 31.700 -0.029 0.000 1.967 91 V N 2.633 122.524 119.914 -0.037 0.000 2.540 91 V HA -0.069 4.047 4.120 -0.006 0.000 0.297 91 V C 1.111 177.174 176.094 -0.052 0.000 1.024 91 V CA 0.264 62.544 62.300 -0.033 0.000 1.105 91 V CB -0.314 31.494 31.823 -0.025 0.000 0.938 91 V HN 0.351 nan 8.190 nan 0.000 0.482 92 N N 4.841 123.519 118.700 -0.037 0.000 2.400 92 N HA 0.108 4.844 4.740 -0.006 0.000 0.278 92 N C 0.776 176.258 175.510 -0.047 0.000 1.247 92 N CA 0.170 53.193 53.050 -0.045 0.000 0.970 92 N CB 0.372 38.847 38.487 -0.020 0.000 1.312 92 N HN 0.619 nan 8.380 nan 0.000 0.488 93 L N 1.455 122.605 121.223 -0.122 0.000 2.049 93 L HA 0.118 4.454 4.340 -0.006 0.000 0.203 93 L C 0.248 177.098 176.870 -0.032 0.000 1.074 93 L CA 0.925 55.659 54.840 -0.176 0.000 0.749 93 L CB 0.030 41.739 42.059 -0.585 0.000 0.907 93 L HN 0.356 nan 8.230 nan 0.000 0.439 94 L N -1.020 120.149 121.223 -0.090 0.000 2.409 94 L HA 0.418 4.754 4.340 -0.006 0.000 0.272 94 L C -0.609 176.212 176.870 -0.081 0.000 0.980 94 L CA -0.062 54.762 54.840 -0.026 0.000 0.826 94 L CB 1.997 44.034 42.059 -0.036 0.000 1.268 94 L HN -0.132 nan 8.230 nan 0.000 0.407 95 S N 2.065 117.749 115.700 -0.027 0.000 2.541 95 S HA 0.957 5.424 4.470 -0.006 0.000 0.271 95 S C -1.459 173.152 174.600 0.018 0.000 1.133 95 S CA -0.134 58.049 58.200 -0.029 0.000 0.876 95 S CB 1.977 65.167 63.200 -0.016 0.000 1.105 95 S HN 0.829 nan 8.310 nan 0.000 0.470 96 A N 3.308 126.153 122.820 0.041 0.000 2.594 96 A HA 0.871 5.187 4.320 -0.006 0.000 0.295 96 A C -1.574 176.059 177.584 0.082 0.000 1.071 96 A CA -0.639 51.443 52.037 0.074 0.000 0.685 96 A CB 1.063 20.131 19.000 0.113 0.000 1.285 96 A HN 0.799 nan 8.150 nan 0.000 0.405 97 I N 0.466 121.072 120.570 0.061 0.000 2.934 97 I HA 0.676 4.842 4.170 -0.006 0.000 0.306 97 I C -0.373 175.757 176.117 0.021 0.000 1.110 97 I CA -0.892 60.426 61.300 0.030 0.000 1.019 97 I CB 2.293 40.292 38.000 -0.002 0.000 1.227 97 I HN 0.572 nan 8.210 nan 0.000 0.434 98 R N 1.902 122.387 120.500 -0.025 0.000 2.626 98 R HA 0.458 4.794 4.340 -0.006 0.000 0.274 98 R C -1.389 174.831 176.300 -0.133 0.000 1.031 98 R CA -0.712 55.363 56.100 -0.042 0.000 0.898 98 R CB 2.405 32.717 30.300 0.020 0.000 1.222 98 R HN 0.762 nan 8.270 nan 0.000 0.455 99 S N 1.009 116.624 115.700 -0.142 0.000 2.399 99 S HA 0.334 4.800 4.470 -0.006 0.000 0.215 99 S C -2.089 172.352 174.600 -0.265 0.000 1.456 99 S CA -1.142 56.930 58.200 -0.213 0.000 1.199 99 S CB 1.639 64.739 63.200 -0.167 0.000 1.063 99 S HN 0.292 nan 8.310 nan 0.000 0.476 100 P HA -0.053 nan 4.420 nan 0.000 0.214 100 P C 0.664 177.640 177.300 -0.541 0.000 1.163 100 P CA 0.690 63.449 63.100 -0.568 0.000 0.889 100 P CB -0.044 30.883 31.700 -1.288 0.000 0.790 101 c N -1.456 116.799 118.600 -0.576 0.000 2.911 101 c HA 0.233 4.799 4.570 -0.006 0.000 0.246 101 c C 0.896 174.831 174.090 -0.258 0.000 1.912 101 c CA 0.109 56.195 56.329 -0.405 0.000 1.819 101 c CB -1.209 41.094 42.510 -0.343 0.000 1.940 101 c HN 0.297 nan 8.230 nan 0.000 0.604 112 N N 1.336 120.080 118.700 0.074 0.000 2.751 112 N HA 0.361 5.097 4.740 -0.006 0.000 0.234 112 N C -3.050 172.543 175.510 0.138 0.000 1.403 112 N CA -0.383 52.727 53.050 0.100 0.000 0.747 112 N CB 1.348 39.894 38.487 0.097 0.000 1.326 112 N HN 0.425 nan 8.380 nan 0.000 0.532 113 P HA 0.240 nan 4.420 nan 0.000 0.271 113 P C -0.279 177.141 177.300 0.199 0.000 1.244 113 P CA -0.237 62.907 63.100 0.073 0.000 0.793 113 P CB 0.633 32.359 31.700 0.043 0.000 0.984 114 W N -0.179 121.141 121.300 0.033 0.000 3.127 114 W HA 0.529 5.176 4.660 -0.021 0.000 0.330 114 W C -2.443 174.088 176.519 0.020 0.000 1.187 114 W CA -0.767 56.629 57.345 0.084 0.000 1.198 114 W CB 0.372 29.857 29.460 0.042 0.000 1.408 114 W HN 0.285 nan 8.180 nan 0.000 0.529 115 Y N 1.480 121.941 120.300 0.269 0.000 2.406 115 Y HA 0.350 4.930 4.550 0.049 0.000 0.340 115 Y C -0.118 175.982 175.900 0.333 0.000 0.975 115 Y CA -0.783 57.405 58.100 0.147 0.000 1.056 115 Y CB 2.386 40.876 38.460 0.050 0.000 1.210 115 Y HN 0.264 nan 8.280 nan 0.000 0.448 116 E N 5.118 125.630 120.200 0.520 0.000 2.373 116 E HA 0.277 4.623 4.350 -0.006 0.000 0.251 116 E C -2.958 173.868 176.600 0.376 0.000 0.923 116 E CA -1.858 54.814 56.400 0.453 0.000 0.798 116 E CB 2.173 32.179 29.700 0.510 0.000 1.303 116 E HN 0.303 nan 8.360 nan 0.000 0.412 117 P HA 0.496 nan 4.420 nan 0.000 0.281 117 P C -0.178 177.230 177.300 0.180 0.000 1.264 117 P CA -0.580 62.614 63.100 0.157 0.000 0.824 117 P CB 1.739 33.520 31.700 0.134 0.000 1.092 118 I N 1.077 121.727 120.570 0.133 0.000 2.610 118 I HA 0.290 4.457 4.170 -0.006 0.000 0.289 118 I C -1.274 174.974 176.117 0.218 0.000 1.163 118 I CA -0.786 60.632 61.300 0.197 0.000 1.044 118 I CB 2.354 40.501 38.000 0.245 0.000 1.251 118 I HN 0.361 nan 8.210 nan 0.000 0.424 119 Y N 7.128 127.517 120.300 0.147 0.000 2.409 119 Y HA 0.716 5.262 4.550 -0.006 0.000 0.343 119 Y C -1.755 174.252 175.900 0.179 0.000 0.973 119 Y CA -0.803 57.391 58.100 0.157 0.000 1.064 119 Y CB 1.477 40.019 38.460 0.136 0.000 1.207 119 Y HN 0.364 nan 8.280 nan 0.000 0.452 120 L N 4.948 125.975 121.223 -0.326 0.000 2.410 120 L HA 0.838 5.175 4.340 -0.006 0.000 0.270 120 L C -0.309 176.428 176.870 -0.223 0.000 0.983 120 L CA -0.634 54.126 54.840 -0.133 0.000 0.822 120 L CB 1.901 43.874 42.059 -0.142 0.000 1.285 120 L HN 0.810 nan 8.230 nan 0.000 0.409 121 G N 0.703 109.571 108.800 0.113 0.000 2.706 121 G HA2 0.792 4.749 3.960 -0.006 0.000 0.297 121 G HA3 0.792 4.749 3.960 -0.006 0.000 0.297 121 G C -1.098 173.972 174.900 0.284 0.000 1.403 121 G CA -0.245 45.010 45.100 0.258 0.000 0.954 121 G HN 0.865 nan 8.290 nan 0.000 0.500 122 G N -1.229 107.768 108.800 0.328 0.000 2.411 122 G HA2 0.572 4.529 3.960 -0.006 0.000 0.295 122 G HA3 0.572 4.529 3.960 -0.006 0.000 0.295 122 G C -1.757 173.352 174.900 0.348 0.000 1.542 122 G CA -0.423 44.872 45.100 0.326 0.000 0.814 122 G HN 1.113 nan 8.290 nan 0.000 0.557 123 V N 0.720 120.672 119.914 0.062 0.000 2.398 123 V HA 0.794 4.910 4.120 -0.006 0.000 0.286 123 V C -0.805 175.186 176.094 -0.172 0.000 1.026 123 V CA -0.415 61.931 62.300 0.076 0.000 0.868 123 V CB 0.751 32.581 31.823 0.011 0.000 0.982 123 V HN 0.552 nan 8.190 nan 0.000 0.443 124 F N 1.759 121.767 119.950 0.096 0.000 2.599 124 F HA 0.548 5.070 4.527 -0.008 0.000 0.311 124 F C -0.054 175.808 175.800 0.105 0.000 1.076 124 F CA -0.988 57.059 58.000 0.078 0.000 0.937 124 F CB 2.057 41.086 39.000 0.049 0.000 1.282 124 F HN 0.362 nan 8.300 nan 0.000 0.460 125 Q N 2.614 122.567 119.800 0.255 0.000 2.314 125 Q HA 0.575 4.911 4.340 -0.006 0.000 0.257 125 Q C -1.749 174.346 176.000 0.158 0.000 0.975 125 Q CA 0.249 56.164 55.803 0.186 0.000 0.933 125 Q CB 0.489 29.296 28.738 0.116 0.000 1.195 125 Q HN 0.639 nan 8.270 nan 0.000 0.426 126 L N 3.079 124.388 121.223 0.143 0.000 2.334 126 L HA 0.557 4.894 4.340 -0.006 0.000 0.273 126 L C 0.052 176.927 176.870 0.008 0.000 1.013 126 L CA -1.021 53.814 54.840 -0.009 0.000 0.816 126 L CB 1.838 43.722 42.059 -0.291 0.000 1.278 126 L HN 0.514 nan 8.230 nan 0.000 0.431 127 E N 3.235 123.421 120.200 -0.024 0.000 2.204 127 E HA 0.325 4.671 4.350 -0.006 0.000 0.276 127 E C -2.388 174.194 176.600 -0.029 0.000 0.974 127 E CA -2.019 54.379 56.400 -0.004 0.000 0.815 127 E CB 1.418 31.119 29.700 0.001 0.000 1.119 127 E HN 0.247 nan 8.360 nan 0.000 0.393 128 P HA -0.064 nan 4.420 nan 0.000 0.262 128 P C 0.641 177.929 177.300 -0.020 0.000 1.182 128 P CA 0.856 63.952 63.100 -0.006 0.000 0.761 128 P CB 0.501 32.211 31.700 0.017 0.000 0.795 129 G N 2.123 110.904 108.800 -0.032 0.000 2.195 129 G HA2 -0.162 3.795 3.960 -0.006 0.000 0.224 129 G HA3 -0.162 3.795 3.960 -0.006 0.000 0.224 129 G C -0.019 174.855 174.900 -0.044 0.000 0.990 129 G CA -0.285 44.797 45.100 -0.029 0.000 0.639 129 G HN 0.520 nan 8.290 nan 0.000 0.514 130 D N 0.508 120.867 120.400 -0.070 0.000 2.382 130 D HA 0.461 5.097 4.640 -0.006 0.000 0.240 130 D C 0.828 177.077 176.300 -0.085 0.000 1.146 130 D CA 0.336 54.286 54.000 -0.083 0.000 0.897 130 D CB 0.508 41.236 40.800 -0.120 0.000 1.197 130 D HN 0.338 nan 8.370 nan 0.000 0.432 131 R N 1.241 121.700 120.500 -0.068 0.000 2.451 131 R HA 0.465 4.802 4.340 -0.006 0.000 0.307 131 R C -0.679 175.592 176.300 -0.049 0.000 0.965 131 R CA -0.605 55.465 56.100 -0.049 0.000 0.865 131 R CB 1.161 31.448 30.300 -0.023 0.000 1.174 131 R HN 0.249 nan 8.270 nan 0.000 0.455 132 L N 1.757 122.958 121.223 -0.036 0.000 2.331 132 L HA 0.627 4.963 4.340 -0.006 0.000 0.275 132 L C 0.052 176.987 176.870 0.107 0.000 1.022 132 L CA -0.558 54.282 54.840 0.001 0.000 0.812 132 L CB 2.018 44.067 42.059 -0.016 0.000 1.257 132 L HN 0.706 nan 8.230 nan 0.000 0.435 133 S N 0.980 116.701 115.700 0.036 0.000 2.607 133 S HA 0.894 5.360 4.470 -0.006 0.000 0.273 133 S C -1.146 173.223 174.600 -0.386 0.000 1.148 133 S CA -0.743 57.412 58.200 -0.075 0.000 0.833 133 S CB 2.138 65.337 63.200 -0.003 0.000 1.130 133 S HN 0.757 nan 8.310 nan 0.000 0.470 134 A N 1.225 123.711 122.820 -0.557 0.000 2.340 134 A HA 0.768 5.084 4.320 -0.006 0.000 0.297 134 A C -0.513 177.084 177.584 0.022 0.000 1.195 134 A CA -0.601 51.159 52.037 -0.462 0.000 0.769 134 A CB 0.704 19.140 19.000 -0.940 0.000 1.163 134 A HN 0.799 nan 8.150 nan 0.000 0.472 135 E N 1.311 121.533 120.200 0.035 0.000 2.320 135 E HA 0.735 5.081 4.350 -0.006 0.000 0.264 135 E C -0.822 175.888 176.600 0.184 0.000 0.923 135 E CA -0.802 55.652 56.400 0.090 0.000 0.796 135 E CB 2.709 32.428 29.700 0.031 0.000 1.262 135 E HN 0.735 nan 8.360 nan 0.000 0.428 136 I N -0.674 119.979 120.570 0.137 0.000 2.686 136 I HA 0.367 4.533 4.170 -0.006 0.000 0.295 136 I C 0.587 176.781 176.117 0.128 0.000 1.114 136 I CA -0.987 60.430 61.300 0.196 0.000 1.038 136 I CB 1.811 39.955 38.000 0.241 0.000 1.238 136 I HN 0.428 nan 8.210 nan 0.000 0.420 137 N N 4.096 122.859 118.700 0.105 0.000 2.270 137 N HA -0.080 4.656 4.740 -0.006 0.000 0.181 137 N C 0.311 175.854 175.510 0.055 0.000 1.016 137 N CA 0.951 54.030 53.050 0.049 0.000 0.870 137 N CB 0.038 38.529 38.487 0.006 0.000 0.979 137 N HN 0.602 nan 8.380 nan 0.000 0.431 138 R N 1.364 121.909 120.500 0.075 0.000 2.664 138 R HA 0.290 4.627 4.340 -0.006 0.000 0.281 138 R C -2.001 174.443 176.300 0.239 0.000 1.383 138 R CA -1.641 54.541 56.100 0.137 0.000 1.563 138 R CB 0.920 31.282 30.300 0.103 0.000 1.131 138 R HN 0.286 nan 8.270 nan 0.000 0.599 139 P HA -0.058 nan 4.420 nan 0.000 0.251 139 P C -0.151 177.190 177.300 0.068 0.000 1.251 139 P CA 0.689 63.852 63.100 0.105 0.000 0.763 139 P CB 0.267 31.989 31.700 0.038 0.000 1.067 140 D N -2.427 118.028 120.400 0.092 0.000 2.398 140 D HA -0.023 4.614 4.640 -0.006 0.000 0.210 140 D C 0.706 176.905 176.300 -0.168 0.000 1.094 140 D CA -0.079 53.888 54.000 -0.055 0.000 0.839 140 D CB -0.261 40.470 40.800 -0.116 0.000 0.963 140 D HN 0.191 nan 8.370 nan 0.000 0.506 141 Y N 0.592 120.888 120.300 -0.007 0.000 2.444 141 Y HA 0.243 4.788 4.550 -0.008 0.000 0.252 141 Y C 1.210 177.046 175.900 -0.107 0.000 1.091 141 Y CA -0.660 57.420 58.100 -0.033 0.000 1.276 141 Y CB 0.649 39.172 38.460 0.106 0.000 1.170 141 Y HN -0.076 nan 8.280 nan 0.000 0.517 142 L N 3.093 124.347 121.223 0.052 0.000 2.771 142 L HA -0.150 4.187 4.340 -0.006 0.000 0.278 142 L C -0.287 176.112 176.870 -0.784 0.000 1.175 142 L CA 1.292 55.957 54.840 -0.293 0.000 0.973 142 L CB -0.278 41.632 42.059 -0.247 0.000 1.286 142 L HN 0.302 nan 8.230 nan 0.000 0.481 143 D N 4.507 124.517 120.400 -0.649 0.000 2.253 143 D HA 0.470 5.107 4.640 -0.006 0.000 0.249 143 D C 0.107 176.100 176.300 -0.512 0.000 1.049 143 D CA -0.088 53.518 54.000 -0.657 0.000 0.929 143 D CB 0.584 41.213 40.800 -0.283 0.000 1.176 143 D HN 0.430 nan 8.370 nan 0.000 0.437 144 F N -0.285 119.657 119.950 -0.013 0.000 2.991 144 F HA 0.304 4.827 4.527 -0.005 0.000 0.315 144 F C 0.324 176.138 175.800 0.023 0.000 1.263 144 F CA -0.871 57.131 58.000 0.005 0.000 0.886 144 F CB -0.534 38.452 39.000 -0.023 0.000 1.589 144 F HN 0.292 nan 8.300 nan 0.000 0.488 145 A N 0.725 123.790 122.820 0.408 0.000 2.223 145 A HA 0.328 4.644 4.320 -0.006 0.000 0.222 145 A C 0.514 178.191 177.584 0.155 0.000 1.317 145 A CA 0.991 53.177 52.037 0.249 0.000 0.985 145 A CB -0.298 18.820 19.000 0.197 0.000 0.858 145 A HN 0.482 nan 8.150 nan 0.000 0.496 146 E N -1.098 119.196 120.200 0.157 0.000 2.393 146 E HA 0.153 4.499 4.350 -0.006 0.000 0.282 146 E C -1.282 175.393 176.600 0.125 0.000 1.096 146 E CA -0.322 56.146 56.400 0.112 0.000 0.866 146 E CB 1.254 31.012 29.700 0.095 0.000 1.232 146 E HN 0.139 nan 8.360 nan 0.000 0.431 147 S N -0.176 115.584 115.700 0.101 0.000 2.549 147 S HA 0.426 4.892 4.470 -0.006 0.000 0.283 147 S C 1.029 175.715 174.600 0.144 0.000 1.320 147 S CA 0.742 59.012 58.200 0.116 0.000 1.058 147 S CB 0.846 64.096 63.200 0.084 0.000 0.882 147 S HN 0.858 nan 8.310 nan 0.000 0.498 148 G N 2.162 111.084 108.800 0.203 0.000 2.159 148 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.256 148 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.256 148 G C 0.490 175.604 174.900 0.357 0.000 0.977 148 G CA 0.310 45.570 45.100 0.267 0.000 0.652 148 G HN 0.703 nan 8.290 nan 0.000 0.531 149 Q N -1.005 118.961 119.800 0.276 0.000 2.425 149 Q HA 0.417 4.754 4.340 -0.006 0.000 0.204 149 Q C 0.212 176.304 176.000 0.154 0.000 0.933 149 Q CA 0.843 56.772 55.803 0.210 0.000 0.939 149 Q CB 1.124 29.954 28.738 0.153 0.000 1.044 149 Q HN 0.473 nan 8.270 nan 0.000 0.513 150 V N 0.760 120.813 119.914 0.233 0.000 2.775 150 V HA 0.301 4.418 4.120 -0.006 0.000 0.295 150 V C -1.520 174.785 176.094 0.352 0.000 1.226 150 V CA -1.045 61.320 62.300 0.107 0.000 0.934 150 V CB 1.277 33.131 31.823 0.051 0.000 1.056 150 V HN 0.286 nan 8.190 nan 0.000 0.436 151 Y N 3.426 123.925 120.300 0.331 0.000 2.725 151 Y HA 0.905 5.444 4.550 -0.019 0.000 0.333 151 Y C -1.739 174.213 175.900 0.086 0.000 1.242 151 Y CA -1.874 56.377 58.100 0.252 0.000 1.059 151 Y CB 1.609 40.142 38.460 0.121 0.000 1.306 151 Y HN 0.539 nan 8.280 nan 0.000 0.454 152 F N 0.706 120.448 119.950 -0.346 0.000 2.623 152 F HA 0.830 5.351 4.527 -0.010 0.000 0.323 152 F C -0.832 174.570 175.800 -0.663 0.000 1.158 152 F CA -0.689 56.908 58.000 -0.672 0.000 1.030 152 F CB 1.775 39.851 39.000 -1.540 0.000 1.280 152 F HN 1.039 nan 8.300 nan 0.000 0.474 153 G N 4.248 112.325 108.800 -1.204 0.000 2.682 153 G HA2 0.753 4.710 3.960 -0.006 0.000 0.290 153 G HA3 0.753 4.710 3.960 -0.006 0.000 0.290 153 G C -2.087 172.024 174.900 -1.316 0.000 1.425 153 G CA -0.417 43.914 45.100 -1.283 0.000 0.807 153 G HN 1.105 nan 8.290 nan 0.000 0.482 154 I N -2.311 117.882 120.570 -0.628 0.000 3.093 154 I HA 0.909 5.075 4.170 -0.006 0.000 0.308 154 I C -1.548 174.581 176.117 0.021 0.000 1.303 154 I CA -1.445 59.711 61.300 -0.240 0.000 0.975 154 I CB 2.111 40.004 38.000 -0.178 0.000 1.286 154 I HN 0.753 nan 8.210 nan 0.000 0.459 155 I N 2.295 122.939 120.570 0.124 0.000 2.775 155 I HA 0.853 5.019 4.170 -0.006 0.000 0.295 155 I C -1.088 174.955 176.117 -0.123 0.000 1.287 155 I CA -0.501 60.830 61.300 0.051 0.000 1.029 155 I CB 2.188 40.239 38.000 0.085 0.000 1.282 155 I HN 1.018 nan 8.210 nan 0.000 0.426 156 A N 7.530 130.156 122.820 -0.323 0.000 2.276 156 A HA 0.723 5.039 4.320 -0.006 0.000 0.300 156 A C -0.610 176.777 177.584 -0.327 0.000 1.235 156 A CA -0.385 51.248 52.037 -0.674 0.000 0.867 156 A CB -0.041 18.539 19.000 -0.700 0.000 1.137 156 A HN 0.726 nan 8.150 nan 0.000 0.527 157 L N 0.000 121.060 121.223 -0.272 0.000 2.949 157 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 157 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 157 L CB 0.000 42.021 42.059 -0.064 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502