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 2a0w_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYKN TAEWLLSHTK HRPQVAIICG SGLGGLTDKL TQAQIFDYSE DATA SEQUENCE IPNFPRSTVP GHAGRLVFGF LNGRACVMMQ GRFHMYEGYP LWKVTFPVRV DATA SEQUENCE FHLLGVDTLV VTNAAGGLNP KFEVGDIMLI RDHINLPGFS GQNPLRGPND DATA SEQUENCE ERFGDRFPAM SDAYDRTMRQ RALSTWKQMG EQRELQEGTY VMVAGPSFET DATA SEQUENCE VAECRVLQKL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESL DATA SEQUENCE EKANGEEVLA AGKQAAQKLE QFVSILMASI PL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.736 175.510 -1.290 0.000 1.280 3 N CA 0.000 52.190 53.050 -1.433 0.000 0.885 3 N CB 0.000 38.118 38.487 -0.614 0.000 1.341 4 G N 1.149 108.663 108.800 -2.144 0.000 2.985 4 G HA2 0.066 4.019 3.960 -0.012 0.000 0.209 4 G HA3 0.066 4.019 3.960 -0.012 0.000 0.209 4 G C -0.454 173.985 174.900 -0.768 0.000 1.165 4 G CA 0.687 45.088 45.100 -1.165 0.000 0.776 4 G HN 0.440 nan 8.290 nan 0.000 0.541 5 Y N 1.116 121.126 120.300 -0.482 0.000 2.342 5 Y HA 0.486 5.038 4.550 0.003 0.000 0.334 5 Y C 0.926 176.718 175.900 -0.180 0.000 1.067 5 Y CA -1.278 56.626 58.100 -0.327 0.000 1.128 5 Y CB 1.482 39.676 38.460 -0.444 0.000 1.200 5 Y HN -0.005 nan 8.280 nan 0.000 0.464 6 T N -1.341 113.244 114.554 0.052 0.000 2.944 6 T HA 0.152 4.496 4.350 -0.012 0.000 0.284 6 T C 0.757 175.620 174.700 0.272 0.000 1.010 6 T CA -0.515 61.670 62.100 0.142 0.000 1.025 6 T CB 0.700 69.622 68.868 0.091 0.000 1.079 6 T HN 0.639 nan 8.240 nan 0.000 0.516 7 Y N 1.291 121.754 120.300 0.273 0.000 2.151 7 Y HA -0.169 4.373 4.550 -0.013 0.000 0.284 7 Y C 2.419 178.489 175.900 0.283 0.000 1.166 7 Y CA 2.213 60.538 58.100 0.375 0.000 1.163 7 Y CB -0.369 38.172 38.460 0.135 0.000 0.974 7 Y HN 0.738 nan 8.280 nan 0.000 0.511 8 E N 0.203 120.507 120.200 0.174 0.000 2.097 8 E HA -0.244 4.099 4.350 -0.012 0.000 0.196 8 E C 1.812 178.416 176.600 0.007 0.000 1.000 8 E CA 1.600 58.038 56.400 0.063 0.000 0.804 8 E CB -0.475 29.275 29.700 0.084 0.000 0.740 8 E HN 0.630 nan 8.360 nan 0.000 0.454 9 D N 0.106 120.506 120.400 -0.001 0.000 2.104 9 D HA -0.160 4.473 4.640 -0.012 0.000 0.194 9 D C 2.065 178.352 176.300 -0.020 0.000 0.994 9 D CA 1.078 55.057 54.000 -0.034 0.000 0.830 9 D CB -0.490 40.278 40.800 -0.052 0.000 0.959 9 D HN 0.306 nan 8.370 nan 0.000 0.452 10 Y N 0.981 121.308 120.300 0.045 0.000 2.181 10 Y HA -0.140 4.404 4.550 -0.010 0.000 0.288 10 Y C 2.471 178.294 175.900 -0.128 0.000 1.146 10 Y CA 0.898 58.946 58.100 -0.086 0.000 1.164 10 Y CB -0.364 38.042 38.460 -0.090 0.000 0.982 10 Y HN -0.156 nan 8.280 nan 0.000 0.515 11 K N 0.601 120.969 120.400 -0.053 0.000 2.002 11 K HA -0.134 4.179 4.320 -0.012 0.000 0.209 11 K C 1.691 178.303 176.600 0.020 0.000 1.048 11 K CA 1.597 57.829 56.287 -0.091 0.000 0.930 11 K CB -0.356 32.036 32.500 -0.180 0.000 0.714 11 K HN 0.161 nan 8.250 nan 0.000 0.438 12 N N -0.381 118.343 118.700 0.040 0.000 2.223 12 N HA -0.120 4.613 4.740 -0.012 0.000 0.185 12 N C 1.564 177.155 175.510 0.135 0.000 1.016 12 N CA 1.580 54.681 53.050 0.085 0.000 0.863 12 N CB -0.483 38.044 38.487 0.067 0.000 0.983 12 N HN 0.236 nan 8.380 nan 0.000 0.429 13 T N 0.778 115.410 114.554 0.131 0.000 2.812 13 T HA 0.036 4.379 4.350 -0.012 0.000 0.264 13 T C 1.965 176.786 174.700 0.202 0.000 1.042 13 T CA 1.123 63.329 62.100 0.178 0.000 1.140 13 T CB -0.194 68.826 68.868 0.253 0.000 0.870 13 T HN 0.321 nan 8.240 nan 0.000 0.445 14 A N 1.873 124.774 122.820 0.135 0.000 1.858 14 A HA -0.138 4.175 4.320 -0.012 0.000 0.216 14 A C 2.155 179.818 177.584 0.132 0.000 1.190 14 A CA 1.636 53.748 52.037 0.124 0.000 0.617 14 A CB -0.614 18.427 19.000 0.069 0.000 0.827 14 A HN 0.562 nan 8.150 nan 0.000 0.443 15 E N -1.774 118.498 120.200 0.120 0.000 2.160 15 E HA -0.257 4.086 4.350 -0.012 0.000 0.195 15 E C 1.753 178.443 176.600 0.150 0.000 0.991 15 E CA 1.304 57.769 56.400 0.109 0.000 0.810 15 E CB -0.246 29.512 29.700 0.097 0.000 0.742 15 E HN 0.853 nan 8.360 nan 0.000 0.466 16 W N 1.388 122.700 121.300 0.020 0.000 2.379 16 W HA -0.130 4.526 4.660 -0.007 0.000 0.307 16 W C 1.791 178.301 176.519 -0.016 0.000 1.200 16 W CA 1.215 58.569 57.345 0.014 0.000 1.297 16 W CB -0.192 29.220 29.460 -0.079 0.000 1.140 16 W HN -0.055 nan 8.180 nan 0.000 0.507 17 L N 0.064 121.394 121.223 0.177 0.000 2.017 17 L HA -0.248 4.085 4.340 -0.012 0.000 0.208 17 L C 2.505 179.265 176.870 -0.184 0.000 1.073 17 L CA 1.244 56.015 54.840 -0.114 0.000 0.745 17 L CB -1.033 41.057 42.059 0.050 0.000 0.894 17 L HN 0.034 nan 8.230 nan 0.000 0.432 18 L N -0.429 120.763 121.223 -0.052 0.000 2.127 18 L HA -0.188 4.145 4.340 -0.012 0.000 0.211 18 L C 2.543 179.356 176.870 -0.095 0.000 1.089 18 L CA 1.522 56.328 54.840 -0.057 0.000 0.757 18 L CB -0.481 41.578 42.059 -0.000 0.000 0.899 18 L HN 0.408 nan 8.230 nan 0.000 0.434 19 S N -2.997 112.640 115.700 -0.106 0.000 2.575 19 S HA -0.030 4.434 4.470 -0.012 0.000 0.215 19 S C 1.178 175.585 174.600 -0.322 0.000 0.966 19 S CA -0.058 58.042 58.200 -0.167 0.000 0.911 19 S CB -0.192 62.927 63.200 -0.136 0.000 0.780 19 S HN 0.448 nan 8.310 nan 0.000 0.514 20 H N 0.503 119.332 119.070 -0.402 0.000 2.755 20 H HA 0.464 5.014 4.556 -0.010 0.000 0.273 20 H C 0.038 175.308 175.328 -0.098 0.000 1.055 20 H CA 0.317 56.151 56.048 -0.357 0.000 1.191 20 H CB 1.064 30.389 29.762 -0.728 0.000 1.536 20 H HN 0.385 nan 8.280 nan 0.000 0.529 21 T N -0.792 113.717 114.554 -0.076 0.000 2.932 21 T HA 0.180 4.523 4.350 -0.012 0.000 0.318 21 T C 0.232 174.861 174.700 -0.118 0.000 1.265 21 T CA -0.702 61.360 62.100 -0.064 0.000 1.036 21 T CB 1.131 69.904 68.868 -0.159 0.000 1.209 21 T HN -0.100 nan 8.240 nan 0.000 0.484 22 K N 1.326 121.644 120.400 -0.137 0.000 2.400 22 K HA 0.099 4.412 4.320 -0.012 0.000 0.194 22 K C 0.614 177.126 176.600 -0.147 0.000 1.033 22 K CA 0.239 56.436 56.287 -0.151 0.000 1.021 22 K CB -0.065 32.332 32.500 -0.172 0.000 0.808 22 K HN 0.616 nan 8.250 nan 0.000 0.505 23 H N 1.602 120.620 119.070 -0.085 0.000 2.897 23 H HA 0.070 4.619 4.556 -0.012 0.000 0.347 23 H C 0.248 175.562 175.328 -0.024 0.000 1.068 23 H CA 0.629 56.638 56.048 -0.066 0.000 1.426 23 H CB 0.644 30.367 29.762 -0.064 0.000 1.410 23 H HN -0.235 nan 8.280 nan 0.000 0.597 24 R N 3.636 124.223 120.500 0.144 0.000 2.607 24 R HA 0.222 4.555 4.340 -0.012 0.000 0.278 24 R C -2.534 173.834 176.300 0.112 0.000 1.637 24 R CA -1.756 54.415 56.100 0.120 0.000 1.325 24 R CB 1.230 31.576 30.300 0.076 0.000 1.211 24 R HN 0.548 nan 8.270 nan 0.000 0.565 25 P HA 0.060 nan 4.420 nan 0.000 0.269 25 P C -0.076 177.231 177.300 0.012 0.000 1.215 25 P CA -0.048 63.071 63.100 0.032 0.000 0.780 25 P CB 1.589 33.273 31.700 -0.027 0.000 0.898 26 Q N 1.190 120.981 119.800 -0.015 0.000 2.477 26 Q HA 0.137 4.470 4.340 -0.012 0.000 0.252 26 Q C -0.382 175.600 176.000 -0.029 0.000 0.869 26 Q CA 0.396 56.200 55.803 0.001 0.000 0.969 26 Q CB 0.771 29.524 28.738 0.026 0.000 1.144 26 Q HN 0.298 nan 8.270 nan 0.000 0.577 27 V N 2.020 121.894 119.914 -0.067 0.000 2.409 27 V HA 0.652 4.765 4.120 -0.012 0.000 0.291 27 V C -0.461 175.508 176.094 -0.208 0.000 1.020 27 V CA -0.644 61.601 62.300 -0.091 0.000 0.848 27 V CB 1.178 32.973 31.823 -0.047 0.000 0.990 27 V HN 0.304 nan 8.190 nan 0.000 0.430 28 A N 6.498 129.160 122.820 -0.264 0.000 2.290 28 A HA 0.884 5.197 4.320 -0.012 0.000 0.310 28 A C -0.582 176.820 177.584 -0.304 0.000 1.202 28 A CA -0.437 51.305 52.037 -0.492 0.000 0.837 28 A CB 0.436 18.992 19.000 -0.740 0.000 1.139 28 A HN 0.791 nan 8.150 nan 0.000 0.509 29 I N 3.125 123.512 120.570 -0.305 0.000 2.466 29 I HA 0.330 4.493 4.170 -0.012 0.000 0.289 29 I C -0.785 175.235 176.117 -0.160 0.000 1.026 29 I CA -0.247 60.939 61.300 -0.191 0.000 1.078 29 I CB 1.817 39.728 38.000 -0.148 0.000 1.249 29 I HN 0.500 nan 8.210 nan 0.000 0.429 30 I N 5.373 125.859 120.570 -0.139 0.000 2.312 30 I HA 0.274 4.437 4.170 -0.012 0.000 0.290 30 I C -0.289 175.740 176.117 -0.146 0.000 1.008 30 I CA -0.439 60.793 61.300 -0.112 0.000 1.226 30 I CB 1.133 39.071 38.000 -0.104 0.000 1.371 30 I HN 0.549 nan 8.210 nan 0.000 0.468 31 C N 5.636 124.871 119.300 -0.109 0.000 2.499 31 C HA 0.506 4.959 4.460 -0.012 0.000 0.386 31 C C 1.304 176.241 174.990 -0.089 0.000 1.293 31 C CA -0.517 58.441 59.018 -0.101 0.000 1.884 31 C CB -0.104 27.600 27.740 -0.059 0.000 2.509 31 C HN 0.934 nan 8.230 nan 0.000 0.566 32 G N 1.722 110.463 108.800 -0.099 0.000 2.535 32 G HA2 0.397 4.350 3.960 -0.012 0.000 0.282 32 G HA3 0.397 4.350 3.960 -0.012 0.000 0.282 32 G C -0.001 174.908 174.900 0.015 0.000 1.350 32 G CA -0.237 44.835 45.100 -0.048 0.000 1.039 32 G HN 0.804 nan 8.290 nan 0.000 0.509 33 S N -0.979 114.762 115.700 0.068 0.000 2.544 33 S HA 0.383 4.846 4.470 -0.012 0.000 0.290 33 S C 1.493 176.129 174.600 0.060 0.000 1.276 33 S CA 1.022 59.272 58.200 0.083 0.000 1.075 33 S CB -0.288 62.979 63.200 0.113 0.000 0.849 33 S HN 2.235 nan 8.310 nan 0.000 0.494 34 G N 3.769 112.601 108.800 0.053 0.000 2.179 34 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.257 34 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.257 34 G C 0.310 175.237 174.900 0.044 0.000 1.010 34 G CA 0.598 45.727 45.100 0.048 0.000 0.736 34 G HN 0.828 nan 8.290 nan 0.000 0.513 35 L N -0.582 120.660 121.223 0.032 0.000 3.135 35 L HA 0.331 4.664 4.340 -0.012 0.000 0.279 35 L C 2.403 179.282 176.870 0.015 0.000 1.200 35 L CA 0.368 55.224 54.840 0.028 0.000 1.016 35 L CB 0.195 42.258 42.059 0.006 0.000 1.391 35 L HN 0.193 nan 8.230 nan 0.000 0.588 36 G N 0.634 109.441 108.800 0.011 0.000 2.470 36 G HA2 -0.182 3.771 3.960 -0.012 0.000 0.220 36 G HA3 -0.182 3.771 3.960 -0.012 0.000 0.220 36 G C 1.528 176.431 174.900 0.005 0.000 1.121 36 G CA 0.802 45.902 45.100 0.000 0.000 0.766 36 G HN 0.459 nan 8.290 nan 0.000 0.553 37 G N 0.852 109.664 108.800 0.019 0.000 2.499 37 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.221 37 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.221 37 G C 1.634 176.549 174.900 0.025 0.000 1.109 37 G CA 0.563 45.677 45.100 0.024 0.000 0.749 37 G HN 0.450 nan 8.290 nan 0.000 0.568 38 L N 0.405 121.644 121.223 0.027 0.000 2.263 38 L HA -0.120 4.214 4.340 -0.012 0.000 0.216 38 L C 2.955 179.832 176.870 0.012 0.000 1.111 38 L CA 1.599 56.456 54.840 0.029 0.000 0.773 38 L CB -0.191 41.883 42.059 0.025 0.000 0.906 38 L HN 0.355 nan 8.230 nan 0.000 0.439 39 T N -1.363 113.190 114.554 -0.002 0.000 2.995 39 T HA -0.156 4.187 4.350 -0.012 0.000 0.269 39 T C 1.339 176.039 174.700 0.001 0.000 1.091 39 T CA 1.229 63.321 62.100 -0.013 0.000 1.128 39 T CB -0.188 68.666 68.868 -0.023 0.000 0.891 39 T HN 0.401 nan 8.240 nan 0.000 0.492 40 D N 0.877 121.284 120.400 0.012 0.000 2.348 40 D HA 0.001 4.634 4.640 -0.012 0.000 0.216 40 D C 1.862 178.178 176.300 0.027 0.000 0.970 40 D CA 0.736 54.747 54.000 0.018 0.000 0.889 40 D CB 0.050 40.863 40.800 0.021 0.000 0.912 40 D HN 0.505 nan 8.370 nan 0.000 0.524 41 K N 0.008 120.427 120.400 0.031 0.000 2.400 41 K HA 0.128 4.441 4.320 -0.012 0.000 0.194 41 K C 0.914 177.544 176.600 0.050 0.000 1.033 41 K CA -0.055 56.257 56.287 0.042 0.000 1.021 41 K CB 0.595 33.124 32.500 0.048 0.000 0.808 41 K HN 0.070 nan 8.250 nan 0.000 0.505 42 L N 1.781 123.028 121.223 0.039 0.000 2.452 42 L HA 0.064 4.397 4.340 -0.012 0.000 0.267 42 L C 0.648 177.570 176.870 0.086 0.000 1.188 42 L CA -0.064 54.809 54.840 0.054 0.000 0.821 42 L CB 0.587 42.648 42.059 0.004 0.000 1.102 42 L HN 0.142 nan 8.230 nan 0.000 0.470 43 T N -1.558 113.088 114.554 0.154 0.000 2.908 43 T HA 0.324 4.667 4.350 -0.012 0.000 0.290 43 T C -0.143 174.724 174.700 0.279 0.000 1.034 43 T CA -0.748 61.457 62.100 0.176 0.000 1.010 43 T CB 1.865 70.828 68.868 0.159 0.000 1.068 43 T HN 0.641 nan 8.240 nan 0.000 0.481 44 Q N -0.583 119.355 119.800 0.231 0.000 2.494 44 Q HA -0.195 4.138 4.340 -0.012 0.000 0.266 44 Q C 0.386 176.544 176.000 0.264 0.000 1.053 44 Q CA 0.500 56.483 55.803 0.300 0.000 1.029 44 Q CB -1.784 27.272 28.738 0.529 0.000 1.423 44 Q HN 1.161 nan 8.270 nan 0.000 0.516 45 A N 1.023 123.918 122.820 0.125 0.000 2.531 45 A HA 0.236 4.549 4.320 -0.012 0.000 0.236 45 A C 0.235 177.841 177.584 0.036 0.000 1.062 45 A CA 0.613 52.668 52.037 0.030 0.000 0.760 45 A CB 0.501 19.510 19.000 0.016 0.000 0.995 45 A HN 0.349 nan 8.150 nan 0.000 0.501 46 Q N 1.732 121.526 119.800 -0.010 0.000 2.275 46 Q HA 0.558 4.891 4.340 -0.012 0.000 0.266 46 Q C -1.502 174.464 176.000 -0.056 0.000 1.002 46 Q CA -0.357 55.423 55.803 -0.038 0.000 0.761 46 Q CB 1.206 29.954 28.738 0.017 0.000 1.255 46 Q HN 0.752 nan 8.270 nan 0.000 0.446 47 I N 3.330 123.810 120.570 -0.150 0.000 2.428 47 I HA 0.419 4.582 4.170 -0.012 0.000 0.296 47 I C -0.807 175.156 176.117 -0.256 0.000 0.985 47 I CA -0.574 60.667 61.300 -0.098 0.000 1.260 47 I CB 0.856 38.818 38.000 -0.064 0.000 1.389 47 I HN 0.508 nan 8.210 nan 0.000 0.484 48 F N 3.016 123.038 119.950 0.120 0.000 2.518 48 F HA 0.330 4.850 4.527 -0.011 0.000 0.323 48 F C 0.092 175.924 175.800 0.054 0.000 1.129 48 F CA -0.864 57.216 58.000 0.134 0.000 0.920 48 F CB 1.426 40.563 39.000 0.228 0.000 1.160 48 F HN 0.364 nan 8.300 nan 0.000 0.440 49 D N 2.502 123.031 120.400 0.215 0.000 2.345 49 D HA 0.017 4.650 4.640 -0.012 0.000 0.247 49 D C 0.854 177.244 176.300 0.151 0.000 1.108 49 D CA 0.050 54.103 54.000 0.089 0.000 0.894 49 D CB 1.011 41.858 40.800 0.079 0.000 1.203 49 D HN 0.432 nan 8.370 nan 0.000 0.430 50 Y N 1.332 121.660 120.300 0.047 0.000 2.151 50 Y HA -0.258 4.285 4.550 -0.011 0.000 0.284 50 Y C 2.703 178.621 175.900 0.030 0.000 1.166 50 Y CA 1.111 59.210 58.100 -0.001 0.000 1.163 50 Y CB -1.203 37.433 38.460 0.293 0.000 0.974 50 Y HN 0.393 nan 8.280 nan 0.000 0.511 51 S N 0.405 116.251 115.700 0.243 0.000 2.420 51 S HA -0.258 4.205 4.470 -0.012 0.000 0.237 51 S C 1.527 176.159 174.600 0.052 0.000 1.023 51 S CA 1.555 59.842 58.200 0.146 0.000 0.991 51 S CB -0.704 62.573 63.200 0.128 0.000 0.792 51 S HN 0.782 nan 8.310 nan 0.000 0.488 52 E N 0.722 120.946 120.200 0.041 0.000 2.442 52 E HA 0.201 4.545 4.350 -0.012 0.000 0.195 52 E C 0.246 176.652 176.600 -0.322 0.000 1.030 52 E CA -0.148 56.235 56.400 -0.029 0.000 0.869 52 E CB -0.253 29.534 29.700 0.144 0.000 0.857 52 E HN 0.578 nan 8.360 nan 0.000 0.505 53 I N 3.035 123.410 120.570 -0.325 0.000 2.371 53 I HA 0.227 4.390 4.170 -0.012 0.000 0.290 53 I C -2.213 173.651 176.117 -0.422 0.000 1.028 53 I CA -2.660 58.274 61.300 -0.610 0.000 1.345 53 I CB 0.757 38.449 38.000 -0.513 0.000 1.407 53 I HN -0.202 nan 8.210 nan 0.000 0.501 54 P HA 0.038 nan 4.420 nan 0.000 0.264 54 P C -0.104 177.149 177.300 -0.078 0.000 1.183 54 P CA 0.496 63.390 63.100 -0.344 0.000 0.763 54 P CB 0.219 31.657 31.700 -0.438 0.000 0.807 55 N N -1.288 117.360 118.700 -0.087 0.000 2.955 55 N HA -0.236 4.497 4.740 -0.012 0.000 0.230 55 N C -0.220 175.087 175.510 -0.339 0.000 0.891 55 N CA 0.164 53.109 53.050 -0.175 0.000 1.002 55 N CB -1.637 36.716 38.487 -0.224 0.000 1.063 55 N HN 0.300 nan 8.380 nan 0.000 0.601 56 F N 1.951 121.757 119.950 -0.240 0.000 2.518 56 F HA 0.227 4.748 4.527 -0.010 0.000 0.359 56 F C -1.594 174.055 175.800 -0.251 0.000 1.118 56 F CA -1.518 56.370 58.000 -0.186 0.000 1.287 56 F CB 0.361 39.356 39.000 -0.008 0.000 1.132 56 F HN -0.177 nan 8.300 nan 0.000 0.587 57 P HA 0.096 nan 4.420 nan 0.000 0.271 57 P C -0.876 176.340 177.300 -0.141 0.000 1.220 57 P CA -0.207 62.587 63.100 -0.510 0.000 0.768 57 P CB 0.469 31.340 31.700 -1.382 0.000 0.848 58 R N 2.705 123.236 120.500 0.052 0.000 2.216 58 R HA 0.196 4.529 4.340 -0.012 0.000 0.332 58 R C 0.098 176.594 176.300 0.326 0.000 1.056 58 R CA -0.221 56.011 56.100 0.220 0.000 0.901 58 R CB 0.175 30.569 30.300 0.157 0.000 1.039 58 R HN 0.382 nan 8.270 nan 0.000 0.456 59 S N 3.457 119.445 115.700 0.480 0.000 2.752 59 S HA -0.074 4.389 4.470 -0.012 0.000 0.329 59 S C 1.540 176.313 174.600 0.287 0.000 1.204 59 S CA 0.282 58.780 58.200 0.497 0.000 1.252 59 S CB 0.042 63.529 63.200 0.479 0.000 1.053 59 S HN 0.794 nan 8.310 nan 0.000 0.533 60 T N 3.201 117.894 114.554 0.230 0.000 2.380 60 T HA -0.210 4.133 4.350 -0.012 0.000 0.239 60 T C 1.237 175.876 174.700 -0.100 0.000 1.367 60 T CA 2.064 64.201 62.100 0.062 0.000 1.235 60 T CB -0.884 67.976 68.868 -0.014 0.000 0.864 60 T HN 1.375 nan 8.240 nan 0.000 0.396 61 V N -2.444 117.383 119.914 -0.144 0.000 3.028 61 V HA 0.448 4.561 4.120 -0.012 0.000 0.418 61 V C -2.220 173.770 176.094 -0.172 0.000 1.433 61 V CA -1.131 60.962 62.300 -0.346 0.000 1.543 61 V CB 0.245 31.927 31.823 -0.236 0.000 1.329 61 V HN 0.299 nan 8.190 nan 0.000 0.646 62 P HA 0.294 nan 4.420 nan 0.000 0.223 62 P C 1.267 178.566 177.300 -0.002 0.000 1.151 62 P CA 1.972 65.083 63.100 0.019 0.000 0.787 62 P CB 0.184 31.945 31.700 0.102 0.000 0.788 63 G N -3.443 105.331 108.800 -0.044 0.000 4.470 63 G HA2 -0.080 3.873 3.960 -0.012 0.000 0.220 63 G HA3 -0.080 3.873 3.960 -0.012 0.000 0.220 63 G C 0.139 175.102 174.900 0.106 0.000 0.780 63 G CA -0.087 45.026 45.100 0.022 0.000 0.977 63 G HN 0.120 nan 8.290 nan 0.000 0.749 64 H N -1.149 117.962 119.070 0.069 0.000 3.366 64 H HA -0.218 4.331 4.556 -0.012 0.000 0.233 64 H C 1.203 176.555 175.328 0.038 0.000 1.102 64 H CA 1.334 57.422 56.048 0.067 0.000 1.184 64 H CB -1.597 28.195 29.762 0.051 0.000 1.216 64 H HN 1.295 nan 8.280 nan 0.000 0.317 65 A N 1.305 124.188 122.820 0.105 0.000 2.650 65 A HA 0.579 4.892 4.320 -0.012 0.000 0.320 65 A C 1.030 178.571 177.584 -0.073 0.000 1.466 65 A CA 0.509 52.556 52.037 0.016 0.000 1.099 65 A CB 0.249 19.256 19.000 0.012 0.000 1.136 65 A HN 0.455 nan 8.150 nan 0.000 0.532 66 G N 2.854 111.535 108.800 -0.198 0.000 2.760 66 G HA2 0.592 4.545 3.960 -0.012 0.000 0.285 66 G HA3 0.592 4.545 3.960 -0.012 0.000 0.285 66 G C -0.564 173.615 174.900 -1.202 0.000 1.496 66 G CA -0.750 43.952 45.100 -0.663 0.000 1.026 66 G HN 0.975 nan 8.290 nan 0.000 0.536 67 R N 1.386 121.165 120.500 -1.202 0.000 2.707 67 R HA 0.696 5.029 4.340 -0.012 0.000 0.272 67 R C -2.084 174.098 176.300 -0.197 0.000 1.011 67 R CA -1.095 54.625 56.100 -0.633 0.000 0.893 67 R CB 1.833 31.993 30.300 -0.234 0.000 1.233 67 R HN 0.310 nan 8.270 nan 0.000 0.464 68 L N 2.282 123.588 121.223 0.139 0.000 2.280 68 L HA 0.411 4.744 4.340 -0.012 0.000 0.287 68 L C -1.133 175.851 176.870 0.190 0.000 1.023 68 L CA -0.590 54.395 54.840 0.242 0.000 0.819 68 L CB 1.907 44.161 42.059 0.325 0.000 1.212 68 L HN 0.547 nan 8.230 nan 0.000 0.420 69 V N 5.798 125.718 119.914 0.010 0.000 2.357 69 V HA 0.415 4.528 4.120 -0.012 0.000 0.284 69 V C -0.286 175.728 176.094 -0.133 0.000 1.018 69 V CA -0.559 61.747 62.300 0.011 0.000 0.841 69 V CB 0.951 32.752 31.823 -0.036 0.000 0.991 69 V HN 0.410 nan 8.190 nan 0.000 0.437 70 F N 2.918 122.785 119.950 -0.139 0.000 2.399 70 F HA 0.881 5.401 4.527 -0.012 0.000 0.334 70 F C 0.953 176.380 175.800 -0.621 0.000 1.097 70 F CA 0.209 57.993 58.000 -0.360 0.000 1.076 70 F CB 1.903 40.684 39.000 -0.365 0.000 1.162 70 F HN 0.707 nan 8.300 nan 0.000 0.495 71 G N 1.279 109.772 108.800 -0.512 0.000 2.341 71 G HA2 0.452 4.405 3.960 -0.012 0.000 0.299 71 G HA3 0.452 4.405 3.960 -0.012 0.000 0.299 71 G C -2.221 172.402 174.900 -0.462 0.000 1.274 71 G CA -0.906 43.918 45.100 -0.459 0.000 0.853 71 G HN 0.261 nan 8.290 nan 0.000 0.493 72 F N -0.195 119.776 119.950 0.035 0.000 2.482 72 F HA 0.724 5.245 4.527 -0.011 0.000 0.331 72 F C -0.166 175.648 175.800 0.025 0.000 1.115 72 F CA -0.777 57.252 58.000 0.049 0.000 0.955 72 F CB 2.279 41.325 39.000 0.076 0.000 1.136 72 F HN 0.341 nan 8.300 nan 0.000 0.452 73 L N 4.396 125.725 121.223 0.177 0.000 2.342 73 L HA 0.462 4.795 4.340 -0.012 0.000 0.276 73 L C -0.007 176.930 176.870 0.111 0.000 0.997 73 L CA -0.538 54.367 54.840 0.110 0.000 0.838 73 L CB 0.850 42.939 42.059 0.051 0.000 1.224 73 L HN 0.663 nan 8.230 nan 0.000 0.416 74 N N 4.583 123.343 118.700 0.100 0.000 2.686 74 N HA -0.188 4.545 4.740 -0.012 0.000 0.261 74 N C 0.743 176.300 175.510 0.079 0.000 1.001 74 N CA 1.529 54.626 53.050 0.077 0.000 0.764 74 N CB -0.851 37.675 38.487 0.065 0.000 0.898 74 N HN 1.336 nan 8.380 nan 0.000 0.544 75 G N -0.226 108.631 108.800 0.096 0.000 2.212 75 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.255 75 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.255 75 G C -0.047 174.931 174.900 0.129 0.000 1.062 75 G CA 0.412 45.565 45.100 0.089 0.000 0.815 75 G HN 0.793 nan 8.290 nan 0.000 0.497 76 R N -0.837 119.783 120.500 0.200 0.000 2.536 76 R HA 0.604 4.937 4.340 -0.012 0.000 0.269 76 R C 0.058 176.478 176.300 0.200 0.000 1.113 76 R CA -0.104 56.103 56.100 0.177 0.000 0.948 76 R CB 1.214 31.569 30.300 0.092 0.000 1.237 76 R HN 0.926 nan 8.270 nan 0.000 0.441 77 A N 3.219 126.132 122.820 0.155 0.000 2.438 77 A HA 0.370 4.683 4.320 -0.012 0.000 0.280 77 A C -0.306 177.214 177.584 -0.107 0.000 1.160 77 A CA -0.055 51.947 52.037 -0.057 0.000 0.821 77 A CB -0.248 18.752 19.000 0.001 0.000 1.101 77 A HN 0.710 nan 8.150 nan 0.000 0.515 78 C N 1.104 120.287 119.300 -0.195 0.000 2.630 78 C HA 0.812 5.265 4.460 -0.012 0.000 0.346 78 C C 0.093 174.880 174.990 -0.339 0.000 1.245 78 C CA -0.516 58.372 59.018 -0.218 0.000 1.804 78 C CB 1.660 29.300 27.740 -0.168 0.000 2.279 78 C HN 0.788 nan 8.230 nan 0.000 0.498 79 V N 3.069 122.704 119.914 -0.465 0.000 2.567 79 V HA 0.567 4.680 4.120 -0.012 0.000 0.298 79 V C -1.008 174.739 176.094 -0.579 0.000 1.047 79 V CA -0.179 61.668 62.300 -0.754 0.000 0.880 79 V CB 1.362 32.532 31.823 -1.088 0.000 1.009 79 V HN 0.929 nan 8.190 nan 0.000 0.429 80 M N 6.866 126.222 119.600 -0.407 0.000 2.436 80 M HA 0.595 5.068 4.480 -0.012 0.000 0.331 80 M C -0.598 175.633 176.300 -0.115 0.000 1.135 80 M CA -0.462 54.694 55.300 -0.240 0.000 0.987 80 M CB 2.335 34.843 32.600 -0.154 0.000 1.687 80 M HN 0.448 nan 8.290 nan 0.000 0.445 81 M N 2.441 122.023 119.600 -0.031 0.000 2.088 81 M HA 0.261 4.734 4.480 -0.012 0.000 0.346 81 M C -0.573 175.750 176.300 0.039 0.000 1.111 81 M CA -0.167 55.204 55.300 0.118 0.000 1.017 81 M CB 1.218 33.910 32.600 0.154 0.000 1.568 81 M HN 0.574 nan 8.290 nan 0.000 0.445 82 Q N 2.894 122.705 119.800 0.018 0.000 2.430 82 Q HA 0.507 4.840 4.340 -0.012 0.000 0.245 82 Q C -0.481 175.484 176.000 -0.059 0.000 1.021 82 Q CA -0.209 55.569 55.803 -0.042 0.000 0.867 82 Q CB 1.181 29.875 28.738 -0.072 0.000 1.210 82 Q HN 0.981 nan 8.270 nan 0.000 0.487 83 G N 3.230 112.015 108.800 -0.026 0.000 3.434 83 G HA2 -0.145 3.808 3.960 -0.012 0.000 0.686 83 G HA3 -0.145 3.808 3.960 -0.012 0.000 0.686 83 G C -1.047 173.794 174.900 -0.099 0.000 1.099 83 G CA -0.610 44.478 45.100 -0.021 0.000 0.931 83 G HN 0.696 nan 8.290 nan 0.000 0.520 84 R N 0.949 121.322 120.500 -0.210 0.000 2.832 84 R HA 0.895 5.228 4.340 -0.012 0.000 0.271 84 R C -0.586 175.355 176.300 -0.597 0.000 0.996 84 R CA -1.121 54.694 56.100 -0.476 0.000 0.977 84 R CB 1.038 31.115 30.300 -0.371 0.000 1.168 84 R HN 0.244 nan 8.270 nan 0.000 0.482 85 F N 0.589 120.322 119.950 -0.363 0.000 2.384 85 F HA 0.348 4.873 4.527 -0.005 0.000 0.338 85 F C 0.216 175.704 175.800 -0.521 0.000 1.103 85 F CA -0.365 57.392 58.000 -0.406 0.000 1.157 85 F CB 0.843 39.467 39.000 -0.628 0.000 1.167 85 F HN 0.479 nan 8.300 nan 0.000 0.529 86 H N 1.720 120.755 119.070 -0.059 0.000 2.622 86 H HA 0.308 4.856 4.556 -0.013 0.000 0.363 86 H C 0.882 176.040 175.328 -0.284 0.000 1.151 86 H CA -0.867 54.966 56.048 -0.358 0.000 1.184 86 H CB 1.725 30.816 29.762 -1.119 0.000 1.643 86 H HN 0.738 nan 8.280 nan 0.000 0.531 87 M N 1.764 121.305 119.600 -0.098 0.000 2.149 87 M HA -0.198 4.275 4.480 -0.012 0.000 0.261 87 M C 1.291 177.566 176.300 -0.042 0.000 1.064 87 M CA 1.750 57.022 55.300 -0.048 0.000 1.102 87 M CB -0.085 32.507 32.600 -0.013 0.000 1.369 87 M HN 0.849 nan 8.290 nan 0.000 0.408 88 Y N -0.187 120.154 120.300 0.069 0.000 2.483 88 Y HA -0.062 4.481 4.550 -0.012 0.000 0.291 88 Y C 1.390 177.270 175.900 -0.033 0.000 1.143 88 Y CA 1.211 59.307 58.100 -0.006 0.000 1.289 88 Y CB -1.550 36.883 38.460 -0.045 0.000 0.983 88 Y HN 0.390 nan 8.280 nan 0.000 0.556 89 E N 0.178 120.353 120.200 -0.041 0.000 2.482 89 E HA 0.166 4.509 4.350 -0.012 0.000 0.196 89 E C 1.691 178.139 176.600 -0.253 0.000 1.047 89 E CA 0.582 56.953 56.400 -0.049 0.000 0.869 89 E CB -0.141 29.529 29.700 -0.050 0.000 0.836 89 E HN 0.757 nan 8.360 nan 0.000 0.520 90 G N 0.436 109.106 108.800 -0.217 0.000 2.231 90 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.206 90 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.206 90 G C -0.221 174.497 174.900 -0.304 0.000 0.996 90 G CA -0.490 44.454 45.100 -0.261 0.000 0.645 90 G HN 0.162 nan 8.290 nan 0.000 0.498 91 Y N 3.070 123.237 120.300 -0.221 0.000 2.526 91 Y HA 0.416 4.958 4.550 -0.013 0.000 0.330 91 Y C -1.225 174.439 175.900 -0.394 0.000 1.156 91 Y CA -1.464 56.426 58.100 -0.350 0.000 1.419 91 Y CB 0.309 38.551 38.460 -0.363 0.000 1.250 91 Y HN 0.062 nan 8.280 nan 0.000 0.540 92 P HA 0.082 nan 4.420 nan 0.000 0.274 92 P C 0.574 177.585 177.300 -0.483 0.000 1.246 92 P CA -0.262 62.529 63.100 -0.516 0.000 0.795 92 P CB 1.133 32.295 31.700 -0.896 0.000 1.006 93 L N 0.100 121.172 121.223 -0.251 0.000 2.191 93 L HA -0.108 4.225 4.340 -0.012 0.000 0.212 93 L C 2.363 179.205 176.870 -0.046 0.000 1.103 93 L CA 1.208 55.977 54.840 -0.119 0.000 0.769 93 L CB -0.769 41.276 42.059 -0.023 0.000 0.908 93 L HN 0.587 nan 8.230 nan 0.000 0.438 94 W N -0.125 121.177 121.300 0.004 0.000 2.699 94 W HA -0.028 4.609 4.660 -0.037 0.000 0.249 94 W C 1.583 178.184 176.519 0.136 0.000 1.280 94 W CA 0.109 57.495 57.345 0.068 0.000 1.345 94 W CB -0.615 28.901 29.460 0.092 0.000 1.128 94 W HN 0.145 nan 8.180 nan 0.000 0.642 95 K N 0.789 121.065 120.400 -0.207 0.000 2.214 95 K HA 0.000 4.314 4.320 -0.012 0.000 0.201 95 K C 2.178 178.584 176.600 -0.323 0.000 1.049 95 K CA 0.644 56.786 56.287 -0.242 0.000 0.978 95 K CB -0.190 31.942 32.500 -0.613 0.000 0.842 95 K HN -0.121 nan 8.250 nan 0.000 0.474 96 V N 1.961 121.693 119.914 -0.302 0.000 2.324 96 V HA -0.253 3.860 4.120 -0.012 0.000 0.250 96 V C 2.227 178.258 176.094 -0.106 0.000 1.060 96 V CA 2.480 64.665 62.300 -0.192 0.000 1.042 96 V CB -0.746 30.993 31.823 -0.140 0.000 0.650 96 V HN 0.547 nan 8.190 nan 0.000 0.450 97 T N -3.552 110.947 114.554 -0.090 0.000 3.086 97 T HA 0.045 4.388 4.350 -0.012 0.000 0.250 97 T C 1.486 176.087 174.700 -0.165 0.000 1.074 97 T CA 0.097 62.124 62.100 -0.122 0.000 0.988 97 T CB -0.328 68.480 68.868 -0.100 0.000 0.988 97 T HN 0.325 nan 8.240 nan 0.000 0.530 98 F N 3.875 123.666 119.950 -0.265 0.000 2.091 98 F HA 0.043 4.566 4.527 -0.006 0.000 0.299 98 F C -1.110 174.382 175.800 -0.514 0.000 1.103 98 F CA 0.863 58.658 58.000 -0.341 0.000 1.228 98 F CB -1.197 37.472 39.000 -0.551 0.000 0.984 98 F HN 0.172 nan 8.300 nan 0.000 0.477 99 P HA -0.185 nan 4.420 nan 0.000 0.215 99 P C 2.138 178.611 177.300 -1.378 0.000 1.153 99 P CA 2.078 64.503 63.100 -1.125 0.000 0.853 99 P CB -0.116 31.087 31.700 -0.829 0.000 0.788 100 V N 0.027 119.423 119.914 -0.863 0.000 2.282 100 V HA -0.289 3.824 4.120 -0.012 0.000 0.249 100 V C 2.430 178.244 176.094 -0.467 0.000 1.057 100 V CA 1.943 63.920 62.300 -0.539 0.000 1.032 100 V CB -1.026 30.630 31.823 -0.279 0.000 0.645 100 V HN 0.108 nan 8.190 nan 0.000 0.447 101 R N -0.689 119.451 120.500 -0.600 0.000 2.148 101 R HA -0.069 4.264 4.340 -0.012 0.000 0.227 101 R C 2.187 178.247 176.300 -0.401 0.000 1.103 101 R CA 1.056 56.772 56.100 -0.641 0.000 0.983 101 R CB -0.370 29.180 30.300 -1.250 0.000 0.874 101 R HN 0.431 nan 8.270 nan 0.000 0.451 102 V N 0.630 120.210 119.914 -0.557 0.000 2.307 102 V HA -0.229 3.884 4.120 -0.012 0.000 0.245 102 V C 1.951 178.021 176.094 -0.041 0.000 1.045 102 V CA 1.638 63.731 62.300 -0.344 0.000 1.024 102 V CB -0.514 31.016 31.823 -0.488 0.000 0.651 102 V HN 0.116 nan 8.190 nan 0.000 0.449 103 F N 0.689 120.592 119.950 -0.079 0.000 2.095 103 F HA -0.194 4.328 4.527 -0.009 0.000 0.298 103 F C 2.494 178.304 175.800 0.017 0.000 1.104 103 F CA 1.810 59.796 58.000 -0.024 0.000 1.232 103 F CB -1.573 37.397 39.000 -0.051 0.000 0.987 103 F HN 0.347 nan 8.300 nan 0.000 0.475 104 H N 0.216 119.359 119.070 0.122 0.000 2.352 104 H HA -0.127 4.421 4.556 -0.012 0.000 0.299 104 H C 1.911 177.299 175.328 0.101 0.000 1.097 104 H CA 1.831 57.931 56.048 0.086 0.000 1.311 104 H CB -0.460 29.331 29.762 0.047 0.000 1.377 104 H HN 0.267 nan 8.280 nan 0.000 0.504 105 L N -0.051 121.127 121.223 -0.075 0.000 2.478 105 L HA -0.029 4.304 4.340 -0.012 0.000 0.223 105 L C 1.936 178.788 176.870 -0.031 0.000 1.140 105 L CA 0.303 55.075 54.840 -0.114 0.000 0.842 105 L CB -0.085 41.972 42.059 -0.003 0.000 0.953 105 L HN 0.353 nan 8.230 nan 0.000 0.452 106 L N -0.613 120.641 121.223 0.051 0.000 2.418 106 L HA 0.107 4.440 4.340 -0.012 0.000 0.218 106 L C 1.407 178.314 176.870 0.061 0.000 1.125 106 L CA 0.797 55.698 54.840 0.101 0.000 0.835 106 L CB -0.137 42.049 42.059 0.212 0.000 0.953 106 L HN 0.478 nan 8.230 nan 0.000 0.454 107 G N -0.301 108.509 108.800 0.017 0.000 2.154 107 G HA2 -0.198 3.755 3.960 -0.012 0.000 0.186 107 G HA3 -0.198 3.755 3.960 -0.012 0.000 0.186 107 G C 0.098 175.020 174.900 0.037 0.000 1.000 107 G CA -0.250 44.855 45.100 0.009 0.000 0.664 107 G HN 0.017 nan 8.290 nan 0.000 0.513 108 V N 1.764 121.714 119.914 0.060 0.000 2.715 108 V HA 0.431 4.545 4.120 -0.012 0.000 0.299 108 V C 1.170 177.312 176.094 0.080 0.000 1.054 108 V CA 1.103 63.433 62.300 0.050 0.000 1.077 108 V CB 1.560 33.403 31.823 0.033 0.000 0.972 108 V HN 0.550 nan 8.190 nan 0.000 0.484 109 D N 0.605 121.037 120.400 0.055 0.000 2.500 109 D HA 0.109 4.743 4.640 -0.012 0.000 0.217 109 D C 0.228 176.555 176.300 0.046 0.000 1.159 109 D CA -0.006 54.033 54.000 0.065 0.000 0.828 109 D CB 0.614 41.448 40.800 0.055 0.000 1.039 109 D HN 0.488 nan 8.370 nan 0.000 0.512 110 T N 0.668 115.240 114.554 0.030 0.000 2.916 110 T HA 0.522 4.865 4.350 -0.012 0.000 0.298 110 T C -1.554 173.149 174.700 0.005 0.000 1.031 110 T CA -0.676 61.440 62.100 0.027 0.000 0.993 110 T CB 2.171 71.060 68.868 0.035 0.000 1.045 110 T HN 0.084 nan 8.240 nan 0.000 0.454 111 L N 3.778 125.008 121.223 0.010 0.000 2.349 111 L HA 0.787 5.120 4.340 -0.012 0.000 0.278 111 L C -1.323 175.527 176.870 -0.034 0.000 0.996 111 L CA -0.586 54.242 54.840 -0.020 0.000 0.825 111 L CB 1.522 43.575 42.059 -0.010 0.000 1.243 111 L HN 0.485 nan 8.230 nan 0.000 0.412 112 V N 5.833 125.699 119.914 -0.080 0.000 2.384 112 V HA 0.574 4.687 4.120 -0.012 0.000 0.287 112 V C -0.305 175.639 176.094 -0.249 0.000 1.020 112 V CA -0.615 61.586 62.300 -0.166 0.000 0.850 112 V CB 1.669 33.434 31.823 -0.096 0.000 0.987 112 V HN 0.625 nan 8.190 nan 0.000 0.436 113 V N 2.287 121.998 119.914 -0.339 0.000 2.513 113 V HA 0.977 5.090 4.120 -0.012 0.000 0.299 113 V C -0.021 175.760 176.094 -0.521 0.000 1.035 113 V CA -0.283 61.817 62.300 -0.334 0.000 0.889 113 V CB 1.553 33.230 31.823 -0.243 0.000 0.988 113 V HN 0.928 nan 8.190 nan 0.000 0.440 114 T N 1.520 115.778 114.554 -0.493 0.000 2.906 114 T HA 0.863 5.206 4.350 -0.012 0.000 0.295 114 T C -0.749 173.725 174.700 -0.377 0.000 1.061 114 T CA -0.454 61.255 62.100 -0.652 0.000 1.000 114 T CB 2.022 70.461 68.868 -0.714 0.000 1.103 114 T HN 1.436 nan 8.240 nan 0.000 0.486 115 N N -0.062 118.451 118.700 -0.312 0.000 3.046 115 N HA 0.630 5.363 4.740 -0.012 0.000 0.243 115 N C -1.510 173.985 175.510 -0.025 0.000 1.452 115 N CA -0.981 51.996 53.050 -0.123 0.000 0.882 115 N CB 1.152 39.575 38.487 -0.107 0.000 1.425 115 N HN 0.997 nan 8.380 nan 0.000 0.517 116 A N -0.394 122.465 122.820 0.066 0.000 2.306 116 A HA 0.964 5.277 4.320 -0.012 0.000 0.330 116 A C -0.456 177.227 177.584 0.164 0.000 1.146 116 A CA -0.060 52.039 52.037 0.103 0.000 0.827 116 A CB 0.522 19.586 19.000 0.106 0.000 1.178 116 A HN 1.285 nan 8.150 nan 0.000 0.490 117 A N 0.358 123.275 122.820 0.162 0.000 2.606 117 A HA 0.774 5.087 4.320 -0.012 0.000 0.293 117 A C -0.015 177.649 177.584 0.133 0.000 1.082 117 A CA -0.065 52.088 52.037 0.192 0.000 0.685 117 A CB 0.933 20.101 19.000 0.280 0.000 1.284 117 A HN 1.946 nan 8.150 nan 0.000 0.408 118 G N -0.188 108.674 108.800 0.104 0.000 2.372 118 G HA2 0.542 4.495 3.960 -0.012 0.000 0.283 118 G HA3 0.542 4.495 3.960 -0.012 0.000 0.283 118 G C 0.306 175.256 174.900 0.083 0.000 1.177 118 G CA 0.197 45.331 45.100 0.056 0.000 0.842 118 G HN 1.315 nan 8.290 nan 0.000 0.503 119 G N 0.579 109.437 108.800 0.098 0.000 2.339 119 G HA2 0.427 4.380 3.960 -0.012 0.000 0.287 119 G HA3 0.427 4.380 3.960 -0.012 0.000 0.287 119 G C 0.694 175.599 174.900 0.009 0.000 1.163 119 G CA -0.535 44.657 45.100 0.153 0.000 0.872 119 G HN 0.525 nan 8.290 nan 0.000 0.464 120 L N 2.120 123.305 121.223 -0.064 0.000 2.425 120 L HA 0.181 4.514 4.340 -0.012 0.000 0.215 120 L C 1.328 178.062 176.870 -0.225 0.000 1.065 120 L CA -0.183 54.584 54.840 -0.122 0.000 0.842 120 L CB -0.009 41.989 42.059 -0.101 0.000 1.033 120 L HN 0.426 nan 8.230 nan 0.000 0.474 121 N N 2.057 120.487 118.700 -0.449 0.000 2.452 121 N HA 0.032 4.766 4.740 -0.012 0.000 0.266 121 N C -1.694 173.533 175.510 -0.471 0.000 1.175 121 N CA -1.217 51.465 53.050 -0.612 0.000 0.945 121 N CB 1.512 39.266 38.487 -1.221 0.000 1.063 121 N HN -0.034 nan 8.380 nan 0.000 0.472 122 P HA -0.122 nan 4.420 nan 0.000 0.222 122 P C 0.429 177.687 177.300 -0.069 0.000 1.147 122 P CA 1.180 64.203 63.100 -0.127 0.000 0.790 122 P CB 0.382 32.029 31.700 -0.090 0.000 0.780 123 K N -1.512 118.828 120.400 -0.100 0.000 2.439 123 K HA 0.017 4.330 4.320 -0.012 0.000 0.197 123 K C 0.706 177.473 176.600 0.279 0.000 1.041 123 K CA 0.343 56.666 56.287 0.060 0.000 0.970 123 K CB -0.206 32.340 32.500 0.076 0.000 0.773 123 K HN 0.122 nan 8.250 nan 0.000 0.479 124 F N 1.737 121.683 119.950 -0.007 0.000 2.380 124 F HA 0.246 4.765 4.527 -0.012 0.000 0.325 124 F C 0.806 176.603 175.800 -0.005 0.000 1.136 124 F CA -0.996 57.001 58.000 -0.006 0.000 1.171 124 F CB 0.610 39.608 39.000 -0.004 0.000 1.230 124 F HN -0.149 nan 8.300 nan 0.000 0.554 125 E N 0.210 120.517 120.200 0.178 0.000 2.367 125 E HA 0.333 4.676 4.350 -0.012 0.000 0.273 125 E C -1.059 175.576 176.600 0.059 0.000 0.903 125 E CA -0.958 55.498 56.400 0.092 0.000 0.764 125 E CB 2.572 32.309 29.700 0.061 0.000 1.252 125 E HN 0.149 nan 8.360 nan 0.000 0.446 126 V N 1.396 121.336 119.914 0.045 0.000 2.720 126 V HA 0.226 4.340 4.120 -0.012 0.000 0.307 126 V C 1.531 177.640 176.094 0.025 0.000 1.071 126 V CA 2.052 64.372 62.300 0.032 0.000 1.199 126 V CB 0.254 32.090 31.823 0.022 0.000 0.900 126 V HN 1.034 nan 8.190 nan 0.000 0.494 127 G N 3.579 112.393 108.800 0.023 0.000 2.254 127 G HA2 -0.192 3.761 3.960 -0.012 0.000 0.225 127 G HA3 -0.192 3.761 3.960 -0.012 0.000 0.225 127 G C 0.021 174.921 174.900 -0.000 0.000 1.003 127 G CA 0.061 45.175 45.100 0.024 0.000 0.622 127 G HN 0.676 nan 8.290 nan 0.000 0.507 128 D N 0.870 121.245 120.400 -0.042 0.000 2.378 128 D HA 0.448 5.081 4.640 -0.012 0.000 0.238 128 D C 0.739 176.938 176.300 -0.169 0.000 1.180 128 D CA 0.298 54.217 54.000 -0.136 0.000 0.895 128 D CB 0.550 41.209 40.800 -0.236 0.000 1.192 128 D HN 0.172 nan 8.370 nan 0.000 0.438 129 I N 1.688 122.092 120.570 -0.277 0.000 2.406 129 I HA 0.272 4.435 4.170 -0.012 0.000 0.290 129 I C -0.063 175.856 176.117 -0.330 0.000 0.999 129 I CA -0.452 60.701 61.300 -0.245 0.000 1.124 129 I CB 1.145 38.919 38.000 -0.377 0.000 1.289 129 I HN 0.259 nan 8.210 nan 0.000 0.441 130 M N 7.039 126.529 119.600 -0.182 0.000 2.114 130 M HA 0.378 4.851 4.480 -0.012 0.000 0.332 130 M C -1.278 175.025 176.300 0.005 0.000 1.014 130 M CA -0.970 54.218 55.300 -0.187 0.000 0.956 130 M CB 1.659 34.150 32.600 -0.182 0.000 1.551 130 M HN 0.464 nan 8.290 nan 0.000 0.427 131 L N 6.576 127.792 121.223 -0.012 0.000 2.410 131 L HA 0.354 4.687 4.340 -0.012 0.000 0.273 131 L C -0.906 175.994 176.870 0.049 0.000 1.152 131 L CA 0.475 55.376 54.840 0.101 0.000 0.855 131 L CB 0.448 42.560 42.059 0.088 0.000 1.129 131 L HN 0.638 nan 8.230 nan 0.000 0.463 132 I N 5.894 126.469 120.570 0.009 0.000 2.322 132 I HA 0.197 4.360 4.170 -0.012 0.000 0.292 132 I C 1.006 176.924 176.117 -0.332 0.000 1.060 132 I CA -0.208 60.960 61.300 -0.220 0.000 1.309 132 I CB 0.831 38.569 38.000 -0.437 0.000 1.415 132 I HN 0.724 nan 8.210 nan 0.000 0.492 133 R N 3.315 123.681 120.500 -0.224 0.000 2.189 133 R HA 0.146 4.479 4.340 -0.012 0.000 0.203 133 R C 0.014 176.212 176.300 -0.170 0.000 1.012 133 R CA 0.894 56.925 56.100 -0.115 0.000 1.015 133 R CB 0.335 30.628 30.300 -0.011 0.000 0.938 133 R HN 0.683 nan 8.270 nan 0.000 0.472 134 D N -1.574 118.656 120.400 -0.284 0.000 2.692 134 D HA 0.145 4.778 4.640 -0.012 0.000 0.290 134 D C -1.645 174.619 176.300 -0.060 0.000 1.281 134 D CA -0.480 53.437 54.000 -0.138 0.000 0.804 134 D CB 1.176 41.971 40.800 -0.009 0.000 1.331 134 D HN 0.309 nan 8.370 nan 0.000 0.432 135 H N -1.089 118.058 119.070 0.129 0.000 2.985 135 H HA 0.676 5.226 4.556 -0.011 0.000 0.360 135 H C -1.011 174.375 175.328 0.097 0.000 1.221 135 H CA -0.965 55.175 56.048 0.153 0.000 1.121 135 H CB 1.462 31.388 29.762 0.273 0.000 1.854 135 H HN 0.223 nan 8.280 nan 0.000 0.551 136 I N 2.369 123.113 120.570 0.289 0.000 2.410 136 I HA 0.071 4.234 4.170 -0.012 0.000 0.286 136 I C -0.257 175.814 176.117 -0.078 0.000 1.009 136 I CA -0.664 60.699 61.300 0.103 0.000 1.111 136 I CB 1.472 39.499 38.000 0.045 0.000 1.262 136 I HN 0.513 nan 8.210 nan 0.000 0.443 137 N N 7.219 125.766 118.700 -0.254 0.000 3.083 137 N HA 0.260 4.994 4.740 -0.012 0.000 0.260 137 N C 0.876 176.013 175.510 -0.621 0.000 1.163 137 N CA -0.055 52.760 53.050 -0.392 0.000 1.060 137 N CB 0.416 38.711 38.487 -0.320 0.000 1.345 137 N HN 0.625 nan 8.380 nan 0.000 0.515 138 L N 1.765 122.746 121.223 -0.402 0.000 2.013 138 L HA -0.112 4.221 4.340 -0.012 0.000 0.212 138 L C -0.571 176.227 176.870 -0.120 0.000 1.073 138 L CA 1.455 56.149 54.840 -0.243 0.000 0.753 138 L CB -1.333 40.691 42.059 -0.058 0.000 0.890 138 L HN 0.354 nan 8.230 nan 0.000 0.432 139 P HA -0.134 nan 4.420 nan 0.000 0.216 139 P C 1.577 178.867 177.300 -0.017 0.000 1.150 139 P CA 1.680 64.762 63.100 -0.030 0.000 0.837 139 P CB -0.199 31.482 31.700 -0.031 0.000 0.786 140 G N -1.102 107.645 108.800 -0.088 0.000 2.442 140 G HA2 -0.261 3.692 3.960 -0.012 0.000 0.219 140 G HA3 -0.261 3.692 3.960 -0.012 0.000 0.219 140 G C 1.147 176.111 174.900 0.108 0.000 1.141 140 G CA 0.377 45.459 45.100 -0.030 0.000 0.763 140 G HN 0.113 nan 8.290 nan 0.000 0.554 141 F N 1.878 121.852 119.950 0.040 0.000 2.202 141 F HA -0.023 4.496 4.527 -0.013 0.000 0.301 141 F C 2.808 178.628 175.800 0.033 0.000 1.082 141 F CA 1.021 59.044 58.000 0.039 0.000 1.313 141 F CB -0.550 38.472 39.000 0.036 0.000 1.024 141 F HN 0.094 nan 8.300 nan 0.000 0.495 142 S N -1.477 114.356 115.700 0.222 0.000 2.548 142 S HA 0.350 4.813 4.470 -0.012 0.000 0.215 142 S C 1.869 176.526 174.600 0.094 0.000 0.976 142 S CA 0.679 58.958 58.200 0.132 0.000 0.908 142 S CB 0.281 63.543 63.200 0.103 0.000 0.781 142 S HN 0.569 nan 8.310 nan 0.000 0.519 143 G N 0.763 109.619 108.800 0.093 0.000 2.624 143 G HA2 -0.137 3.816 3.960 -0.012 0.000 0.190 143 G HA3 -0.137 3.816 3.960 -0.012 0.000 0.190 143 G C -0.055 174.882 174.900 0.060 0.000 1.008 143 G CA -0.646 44.498 45.100 0.073 0.000 0.731 143 G HN 0.310 nan 8.290 nan 0.000 0.478 144 Q N 1.630 121.459 119.800 0.049 0.000 2.837 144 Q HA 0.249 4.582 4.340 -0.012 0.000 0.235 144 Q C -0.490 175.520 176.000 0.017 0.000 1.348 144 Q CA 0.084 55.906 55.803 0.032 0.000 0.990 144 Q CB 0.159 28.908 28.738 0.018 0.000 1.570 144 Q HN 0.502 nan 8.270 nan 0.000 0.575 145 N N 2.232 120.949 118.700 0.028 0.000 2.346 145 N HA 0.235 4.968 4.740 -0.012 0.000 0.289 145 N C -2.022 173.499 175.510 0.018 0.000 1.027 145 N CA -1.864 51.194 53.050 0.013 0.000 0.864 145 N CB 2.112 40.616 38.487 0.027 0.000 1.370 145 N HN -0.000 nan 8.380 nan 0.000 0.481 146 P HA -0.071 nan 4.420 nan 0.000 0.223 146 P C 0.988 178.285 177.300 -0.006 0.000 1.144 146 P CA 0.876 63.986 63.100 0.016 0.000 0.783 146 P CB 0.507 32.194 31.700 -0.022 0.000 0.771 147 L N -1.355 119.832 121.223 -0.061 0.000 2.592 147 L HA 0.168 4.501 4.340 -0.012 0.000 0.227 147 L C 1.670 178.500 176.870 -0.067 0.000 1.127 147 L CA -0.404 54.357 54.840 -0.131 0.000 0.884 147 L CB -0.451 41.466 42.059 -0.237 0.000 1.065 147 L HN -0.103 nan 8.230 nan 0.000 0.457 148 R N 1.429 121.926 120.500 -0.005 0.000 2.585 148 R HA 0.332 4.665 4.340 -0.012 0.000 0.275 148 R C 0.256 176.556 176.300 -0.000 0.000 1.018 148 R CA 1.044 57.151 56.100 0.013 0.000 1.072 148 R CB 0.222 30.550 30.300 0.048 0.000 0.953 148 R HN 0.228 nan 8.270 nan 0.000 0.419 149 G N 4.014 112.806 108.800 -0.014 0.000 2.479 149 G HA2 -0.140 3.813 3.960 -0.012 0.000 0.686 149 G HA3 -0.140 3.813 3.960 -0.012 0.000 0.686 149 G C -2.692 172.186 174.900 -0.037 0.000 1.295 149 G CA -0.749 44.332 45.100 -0.031 0.000 0.922 149 G HN 0.612 nan 8.290 nan 0.000 0.582 150 P HA 0.213 nan 4.420 nan 0.000 0.266 150 P C -0.183 177.106 177.300 -0.017 0.000 1.195 150 P CA -0.027 63.055 63.100 -0.029 0.000 0.768 150 P CB 0.620 32.307 31.700 -0.020 0.000 0.838 151 N N 1.532 120.212 118.700 -0.033 0.000 2.518 151 N HA 0.091 4.824 4.740 -0.012 0.000 0.283 151 N C -0.749 174.788 175.510 0.045 0.000 1.119 151 N CA -0.301 52.750 53.050 0.001 0.000 0.983 151 N CB 0.532 38.990 38.487 -0.048 0.000 1.139 151 N HN 0.250 nan 8.380 nan 0.000 0.465 152 D N 2.118 122.598 120.400 0.133 0.000 2.392 152 D HA 0.096 4.729 4.640 -0.012 0.000 0.228 152 D C 0.394 176.708 176.300 0.022 0.000 1.074 152 D CA -0.239 53.803 54.000 0.070 0.000 0.838 152 D CB 1.231 42.113 40.800 0.136 0.000 1.067 152 D HN 0.632 nan 8.370 nan 0.000 0.511 153 E N 2.823 122.984 120.200 -0.064 0.000 2.219 153 E HA -0.182 4.161 4.350 -0.012 0.000 0.198 153 E C 1.653 178.161 176.600 -0.153 0.000 0.998 153 E CA 1.247 57.594 56.400 -0.089 0.000 0.818 153 E CB 0.234 29.877 29.700 -0.095 0.000 0.741 153 E HN 0.426 nan 8.360 nan 0.000 0.477 154 R N -1.243 119.087 120.500 -0.283 0.000 2.152 154 R HA -0.118 4.215 4.340 -0.012 0.000 0.232 154 R C 1.497 177.613 176.300 -0.307 0.000 1.117 154 R CA 1.197 57.063 56.100 -0.389 0.000 0.981 154 R CB -0.128 29.712 30.300 -0.766 0.000 0.870 154 R HN 0.221 nan 8.270 nan 0.000 0.451 155 F N -1.167 118.732 119.950 -0.085 0.000 2.317 155 F HA 0.296 4.815 4.527 -0.013 0.000 0.290 155 F C 1.445 176.971 175.800 -0.456 0.000 1.075 155 F CA 0.820 58.711 58.000 -0.183 0.000 1.380 155 F CB 0.029 38.983 39.000 -0.076 0.000 1.093 155 F HN 0.058 nan 8.300 nan 0.000 0.524 156 G N -1.252 107.360 108.800 -0.314 0.000 2.427 156 G HA2 0.243 4.196 3.960 -0.012 0.000 0.306 156 G HA3 0.243 4.196 3.960 -0.012 0.000 0.306 156 G C -1.878 172.900 174.900 -0.204 0.000 1.280 156 G CA -0.857 43.907 45.100 -0.561 0.000 0.837 156 G HN -0.190 nan 8.290 nan 0.000 0.482 157 D N -0.533 119.799 120.400 -0.113 0.000 2.348 157 D HA 0.401 5.034 4.640 -0.012 0.000 0.249 157 D C 1.417 177.765 176.300 0.081 0.000 1.110 157 D CA -0.546 53.465 54.000 0.018 0.000 0.967 157 D CB 1.950 42.767 40.800 0.029 0.000 1.139 157 D HN 0.433 nan 8.370 nan 0.000 0.466 158 R N 0.350 120.773 120.500 -0.128 0.000 2.081 158 R HA -0.078 4.255 4.340 -0.012 0.000 0.235 158 R C 0.148 176.099 176.300 -0.581 0.000 1.131 158 R CA 1.429 57.252 56.100 -0.462 0.000 0.960 158 R CB -0.164 29.630 30.300 -0.844 0.000 0.856 158 R HN 0.342 nan 8.270 nan 0.000 0.436 159 F N 2.656 122.652 119.950 0.077 0.000 2.438 159 F HA 0.419 4.939 4.527 -0.011 0.000 0.315 159 F C -1.933 173.911 175.800 0.074 0.000 1.258 159 F CA -2.899 55.139 58.000 0.064 0.000 1.180 159 F CB 0.561 39.589 39.000 0.047 0.000 1.412 159 F HN 0.011 nan 8.300 nan 0.000 0.544 160 P HA 0.337 nan 4.420 nan 0.000 0.271 160 P C -0.433 176.951 177.300 0.139 0.000 1.218 160 P CA -0.180 63.020 63.100 0.168 0.000 0.780 160 P CB 1.522 33.342 31.700 0.199 0.000 0.901 161 A N 3.037 125.917 122.820 0.099 0.000 2.316 161 A HA 0.508 4.821 4.320 -0.012 0.000 0.284 161 A C 0.836 178.453 177.584 0.055 0.000 1.115 161 A CA -0.444 51.639 52.037 0.078 0.000 0.812 161 A CB 0.382 19.417 19.000 0.058 0.000 1.064 161 A HN 0.526 nan 8.150 nan 0.000 0.489 162 M N 1.346 120.976 119.600 0.049 0.000 2.300 162 M HA 0.028 4.501 4.480 -0.012 0.000 0.313 162 M C 1.749 178.041 176.300 -0.013 0.000 0.988 162 M CA 0.802 56.111 55.300 0.014 0.000 1.012 162 M CB -0.688 31.940 32.600 0.047 0.000 1.586 162 M HN 0.896 nan 8.290 nan 0.000 0.562 163 S N 1.191 116.901 115.700 0.017 0.000 2.440 163 S HA -0.116 4.347 4.470 -0.012 0.000 0.238 163 S C 0.934 175.550 174.600 0.027 0.000 1.010 163 S CA 1.500 59.713 58.200 0.022 0.000 0.972 163 S CB -0.561 62.660 63.200 0.034 0.000 0.774 163 S HN 0.544 nan 8.310 nan 0.000 0.501 164 D N 0.473 120.883 120.400 0.017 0.000 2.593 164 D HA 0.515 5.148 4.640 -0.012 0.000 0.241 164 D C 1.253 177.546 176.300 -0.011 0.000 1.257 164 D CA 0.232 54.246 54.000 0.023 0.000 0.828 164 D CB 0.083 40.896 40.800 0.022 0.000 1.049 164 D HN 0.317 nan 8.370 nan 0.000 0.490 165 A N 0.192 122.972 122.820 -0.067 0.000 1.892 165 A HA -0.174 4.139 4.320 -0.012 0.000 0.218 165 A C 0.428 177.799 177.584 -0.355 0.000 1.188 165 A CA 0.839 52.725 52.037 -0.251 0.000 0.631 165 A CB -0.944 17.801 19.000 -0.425 0.000 0.822 165 A HN 0.344 nan 8.150 nan 0.000 0.447 166 Y N 0.939 121.249 120.300 0.017 0.000 2.556 166 Y HA 0.344 4.887 4.550 -0.012 0.000 0.352 166 Y C 0.160 176.101 175.900 0.069 0.000 1.006 166 Y CA -1.250 56.886 58.100 0.061 0.000 1.277 166 Y CB -0.276 38.225 38.460 0.068 0.000 1.136 166 Y HN 0.315 nan 8.280 nan 0.000 0.523 167 D N 2.566 123.049 120.400 0.138 0.000 2.793 167 D HA -0.140 4.494 4.640 -0.012 0.000 0.230 167 D C 1.471 177.834 176.300 0.104 0.000 1.139 167 D CA 0.628 54.688 54.000 0.099 0.000 0.838 167 D CB 0.691 41.541 40.800 0.083 0.000 1.149 167 D HN 0.582 nan 8.370 nan 0.000 0.526 168 R N 2.163 122.708 120.500 0.074 0.000 2.075 168 R HA -0.135 4.198 4.340 -0.012 0.000 0.232 168 R C 1.708 178.027 176.300 0.032 0.000 1.126 168 R CA 1.662 57.798 56.100 0.060 0.000 0.963 168 R CB -0.069 30.260 30.300 0.048 0.000 0.858 168 R HN 0.512 nan 8.270 nan 0.000 0.435 169 T N 0.981 115.545 114.554 0.017 0.000 2.684 169 T HA -0.151 4.192 4.350 -0.012 0.000 0.267 169 T C 1.728 176.404 174.700 -0.041 0.000 1.036 169 T CA 1.425 63.522 62.100 -0.005 0.000 1.148 169 T CB -0.060 68.805 68.868 -0.005 0.000 0.863 169 T HN 0.146 nan 8.240 nan 0.000 0.436 170 M N 0.911 120.474 119.600 -0.062 0.000 2.175 170 M HA 0.051 4.524 4.480 -0.012 0.000 0.264 170 M C 2.246 178.401 176.300 -0.243 0.000 1.063 170 M CA 1.282 56.465 55.300 -0.195 0.000 1.119 170 M CB -1.017 31.450 32.600 -0.221 0.000 1.377 170 M HN 0.213 nan 8.290 nan 0.000 0.415 171 R N -0.199 120.256 120.500 -0.075 0.000 2.092 171 R HA -0.134 4.200 4.340 -0.012 0.000 0.231 171 R C 2.235 178.525 176.300 -0.017 0.000 1.119 171 R CA 1.193 57.286 56.100 -0.011 0.000 0.970 171 R CB -0.263 30.087 30.300 0.083 0.000 0.864 171 R HN 0.567 nan 8.270 nan 0.000 0.440 172 Q N 0.194 119.986 119.800 -0.013 0.000 2.016 172 Q HA -0.108 4.225 4.340 -0.012 0.000 0.200 172 Q C 2.136 178.131 176.000 -0.007 0.000 0.978 172 Q CA 1.268 57.072 55.803 0.002 0.000 0.833 172 Q CB -0.089 28.652 28.738 0.005 0.000 0.895 172 Q HN 0.280 nan 8.270 nan 0.000 0.427 173 R N 0.247 120.721 120.500 -0.044 0.000 2.152 173 R HA -0.099 4.234 4.340 -0.012 0.000 0.232 173 R C 2.160 178.438 176.300 -0.037 0.000 1.117 173 R CA 0.974 57.047 56.100 -0.045 0.000 0.981 173 R CB -0.260 29.992 30.300 -0.081 0.000 0.870 173 R HN 0.209 nan 8.270 nan 0.000 0.451 174 A N 1.109 123.875 122.820 -0.090 0.000 1.872 174 A HA -0.075 4.238 4.320 -0.012 0.000 0.214 174 A C 2.121 179.840 177.584 0.225 0.000 1.187 174 A CA 0.876 52.901 52.037 -0.020 0.000 0.614 174 A CB -0.391 18.495 19.000 -0.190 0.000 0.826 174 A HN 0.155 nan 8.150 nan 0.000 0.442 175 L N -0.267 121.035 121.223 0.131 0.000 2.083 175 L HA -0.166 4.167 4.340 -0.012 0.000 0.209 175 L C 2.841 179.814 176.870 0.172 0.000 1.083 175 L CA 1.337 56.265 54.840 0.147 0.000 0.752 175 L CB -0.410 41.696 42.059 0.078 0.000 0.899 175 L HN 0.322 nan 8.230 nan 0.000 0.433 176 S N -0.735 115.036 115.700 0.119 0.000 2.338 176 S HA -0.182 4.281 4.470 -0.012 0.000 0.218 176 S C 2.017 176.689 174.600 0.120 0.000 1.032 176 S CA 1.855 60.111 58.200 0.093 0.000 0.999 176 S CB -0.403 62.829 63.200 0.053 0.000 0.905 176 S HN 0.412 nan 8.310 nan 0.000 0.439 177 T N 1.702 116.350 114.554 0.157 0.000 2.653 177 T HA -0.218 4.125 4.350 -0.012 0.000 0.268 177 T C 1.337 176.154 174.700 0.195 0.000 1.035 177 T CA 1.499 63.716 62.100 0.195 0.000 1.154 177 T CB -0.526 68.519 68.868 0.295 0.000 0.862 177 T HN 0.586 nan 8.240 nan 0.000 0.441 178 W N 2.165 123.488 121.300 0.038 0.000 2.325 178 W HA -0.182 4.472 4.660 -0.011 0.000 0.299 178 W C 2.261 178.688 176.519 -0.153 0.000 1.215 178 W CA 1.681 58.884 57.345 -0.236 0.000 1.244 178 W CB -0.220 29.043 29.460 -0.329 0.000 1.140 178 W HN 0.263 nan 8.180 nan 0.000 0.523 179 K N 0.649 121.055 120.400 0.009 0.000 2.137 179 K HA -0.235 4.078 4.320 -0.012 0.000 0.202 179 K C 2.403 178.939 176.600 -0.107 0.000 1.052 179 K CA 1.653 57.898 56.287 -0.069 0.000 0.961 179 K CB -0.599 31.919 32.500 0.030 0.000 0.741 179 K HN 0.240 nan 8.250 nan 0.000 0.452 180 Q N 0.224 119.991 119.800 -0.055 0.000 2.234 180 Q HA -0.207 4.126 4.340 -0.012 0.000 0.206 180 Q C 1.612 177.551 176.000 -0.100 0.000 0.980 180 Q CA 1.865 57.637 55.803 -0.052 0.000 0.869 180 Q CB -0.230 28.500 28.738 -0.012 0.000 0.912 180 Q HN 0.365 nan 8.270 nan 0.000 0.436 181 M N 0.168 119.664 119.600 -0.173 0.000 2.447 181 M HA 0.161 4.634 4.480 -0.012 0.000 0.264 181 M C 0.742 176.872 176.300 -0.284 0.000 1.095 181 M CA 0.745 55.904 55.300 -0.235 0.000 1.125 181 M CB 0.323 32.718 32.600 -0.342 0.000 1.389 181 M HN 0.371 nan 8.290 nan 0.000 0.459 182 G N 2.805 111.418 108.800 -0.312 0.000 2.547 182 G HA2 -0.155 3.798 3.960 -0.012 0.000 0.226 182 G HA3 -0.155 3.798 3.960 -0.012 0.000 0.226 182 G C -0.729 173.951 174.900 -0.366 0.000 0.871 182 G CA -0.353 44.583 45.100 -0.273 0.000 1.142 182 G HN 0.416 nan 8.290 nan 0.000 0.362 183 E N 1.598 121.506 120.200 -0.488 0.000 2.299 183 E HA 0.327 4.670 4.350 -0.012 0.000 0.265 183 E C 1.241 177.710 176.600 -0.218 0.000 0.911 183 E CA -0.796 55.305 56.400 -0.499 0.000 0.789 183 E CB 1.338 30.384 29.700 -1.090 0.000 1.246 183 E HN 0.634 nan 8.360 nan 0.000 0.427 184 Q N 0.772 120.500 119.800 -0.119 0.000 1.806 184 Q HA -0.036 4.297 4.340 -0.012 0.000 0.277 184 Q C 0.322 176.351 176.000 0.048 0.000 0.993 184 Q CA 0.844 56.630 55.803 -0.027 0.000 0.888 184 Q CB -0.199 28.533 28.738 -0.009 0.000 0.941 184 Q HN 0.153 nan 8.270 nan 0.000 0.420 185 R N 2.313 122.877 120.500 0.105 0.000 2.640 185 R HA 0.047 4.380 4.340 -0.012 0.000 0.270 185 R C -0.116 176.356 176.300 0.286 0.000 1.024 185 R CA 0.333 56.522 56.100 0.148 0.000 1.085 185 R CB 0.024 30.397 30.300 0.121 0.000 0.963 185 R HN 0.327 nan 8.270 nan 0.000 0.426 186 E N 0.796 121.104 120.200 0.181 0.000 2.369 186 E HA 0.122 4.465 4.350 -0.012 0.000 0.255 186 E C -0.387 176.164 176.600 -0.082 0.000 1.172 186 E CA -0.590 55.929 56.400 0.199 0.000 0.932 186 E CB 0.334 30.084 29.700 0.083 0.000 1.040 186 E HN 0.226 nan 8.360 nan 0.000 0.454 187 L N 2.497 123.485 121.223 -0.391 0.000 2.283 187 L HA 0.121 4.454 4.340 -0.012 0.000 0.287 187 L C -0.459 176.175 176.870 -0.395 0.000 1.073 187 L CA -0.071 54.264 54.840 -0.843 0.000 0.822 187 L CB 0.209 41.623 42.059 -1.075 0.000 1.186 187 L HN 0.284 nan 8.230 nan 0.000 0.436 188 Q N 3.810 123.375 119.800 -0.392 0.000 2.443 188 Q HA 0.252 4.585 4.340 -0.012 0.000 0.232 188 Q C -0.504 175.392 176.000 -0.174 0.000 1.026 188 Q CA 0.077 55.714 55.803 -0.278 0.000 0.924 188 Q CB 1.059 29.437 28.738 -0.601 0.000 1.256 188 Q HN 0.699 nan 8.270 nan 0.000 0.519 189 E N -1.205 118.980 120.200 -0.024 0.000 2.335 189 E HA 0.621 4.964 4.350 -0.012 0.000 0.280 189 E C -1.210 175.466 176.600 0.126 0.000 0.918 189 E CA -0.413 56.006 56.400 0.032 0.000 0.765 189 E CB 1.590 31.306 29.700 0.026 0.000 1.218 189 E HN 0.714 nan 8.360 nan 0.000 0.425 190 G N 1.135 110.000 108.800 0.109 0.000 2.341 190 G HA2 0.248 4.201 3.960 -0.012 0.000 0.299 190 G HA3 0.248 4.201 3.960 -0.012 0.000 0.299 190 G C -1.236 173.710 174.900 0.076 0.000 1.274 190 G CA -0.621 44.556 45.100 0.129 0.000 0.853 190 G HN 0.364 nan 8.290 nan 0.000 0.493 191 T N 0.640 115.243 114.554 0.081 0.000 2.806 191 T HA 0.467 4.810 4.350 -0.012 0.000 0.290 191 T C -1.054 173.725 174.700 0.131 0.000 0.966 191 T CA 0.181 62.325 62.100 0.073 0.000 1.060 191 T CB 0.929 69.831 68.868 0.058 0.000 0.927 191 T HN 0.469 nan 8.240 nan 0.000 0.485 192 Y N 3.926 124.234 120.300 0.014 0.000 2.328 192 Y HA 0.572 5.114 4.550 -0.013 0.000 0.337 192 Y C -0.437 175.498 175.900 0.058 0.000 1.008 192 Y CA -0.798 57.325 58.100 0.039 0.000 1.129 192 Y CB 0.878 39.349 38.460 0.018 0.000 1.185 192 Y HN 0.418 nan 8.280 nan 0.000 0.476 193 V N 9.112 128.779 119.914 -0.412 0.000 2.398 193 V HA 0.404 4.517 4.120 -0.012 0.000 0.286 193 V C -0.593 175.176 176.094 -0.541 0.000 1.026 193 V CA -0.824 61.292 62.300 -0.306 0.000 0.868 193 V CB 1.243 32.964 31.823 -0.170 0.000 0.982 193 V HN 0.960 nan 8.190 nan 0.000 0.443 194 M N 8.454 127.898 119.600 -0.260 0.000 2.188 194 M HA 0.686 5.159 4.480 -0.012 0.000 0.357 194 M C -1.103 175.141 176.300 -0.092 0.000 1.204 194 M CA -0.401 54.816 55.300 -0.138 0.000 1.095 194 M CB 1.356 33.975 32.600 0.031 0.000 1.604 194 M HN 0.665 nan 8.290 nan 0.000 0.464 195 V N 2.560 122.445 119.914 -0.048 0.000 2.823 195 V HA 0.784 4.897 4.120 -0.012 0.000 0.312 195 V C 0.482 176.598 176.094 0.035 0.000 1.072 195 V CA -0.237 62.055 62.300 -0.014 0.000 0.937 195 V CB 0.956 32.769 31.823 -0.017 0.000 1.013 195 V HN 1.004 nan 8.190 nan 0.000 0.430 196 A N 2.325 125.170 122.820 0.040 0.000 1.930 196 A HA 0.464 4.777 4.320 -0.012 0.000 0.217 196 A C 1.848 179.504 177.584 0.119 0.000 1.175 196 A CA 1.877 53.962 52.037 0.081 0.000 0.627 196 A CB -1.132 17.901 19.000 0.055 0.000 0.815 196 A HN 2.892 nan 8.150 nan 0.000 0.443 197 G N -0.944 107.874 108.800 0.030 0.000 2.598 197 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.244 197 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.244 197 G C -0.975 173.880 174.900 -0.076 0.000 1.302 197 G CA 0.134 45.191 45.100 -0.072 0.000 0.903 197 G HN 0.481 nan 8.290 nan 0.000 0.575 198 P HA 0.155 nan 4.420 nan 0.000 0.240 198 P C 0.983 177.954 177.300 -0.547 0.000 1.190 198 P CA 1.184 63.961 63.100 -0.539 0.000 0.781 198 P CB -0.093 31.212 31.700 -0.657 0.000 0.931 199 S N -0.046 115.448 115.700 -0.343 0.000 2.580 199 S HA 0.293 4.756 4.470 -0.012 0.000 0.274 199 S C 0.025 174.451 174.600 -0.290 0.000 1.329 199 S CA -0.606 57.407 58.200 -0.312 0.000 1.036 199 S CB 0.002 63.118 63.200 -0.140 0.000 0.919 199 S HN -0.149 nan 8.310 nan 0.000 0.515 200 F N 1.250 121.159 119.950 -0.069 0.000 2.406 200 F HA 0.352 4.874 4.527 -0.009 0.000 0.327 200 F C 1.136 176.912 175.800 -0.040 0.000 1.153 200 F CA -0.737 57.231 58.000 -0.055 0.000 1.218 200 F CB 0.144 39.115 39.000 -0.049 0.000 1.215 200 F HN 0.553 nan 8.300 nan 0.000 0.570 201 E N -0.156 120.167 120.200 0.205 0.000 2.404 201 E HA 0.214 4.557 4.350 -0.012 0.000 0.261 201 E C 0.202 176.837 176.600 0.058 0.000 1.074 201 E CA -0.191 56.262 56.400 0.088 0.000 0.917 201 E CB 0.122 29.853 29.700 0.052 0.000 0.965 201 E HN 0.582 nan 8.360 nan 0.000 0.433 202 T N -2.003 112.571 114.554 0.034 0.000 2.862 202 T HA 0.212 4.555 4.350 -0.012 0.000 0.276 202 T C 1.202 175.889 174.700 -0.021 0.000 0.974 202 T CA -0.825 61.289 62.100 0.024 0.000 0.966 202 T CB 0.780 69.675 68.868 0.044 0.000 1.072 202 T HN 0.116 nan 8.240 nan 0.000 0.538 203 V N 1.352 121.228 119.914 -0.064 0.000 2.295 203 V HA -0.114 3.999 4.120 -0.012 0.000 0.246 203 V C 3.139 179.159 176.094 -0.122 0.000 1.049 203 V CA 2.351 64.535 62.300 -0.193 0.000 1.024 203 V CB -1.641 29.852 31.823 -0.551 0.000 0.648 203 V HN 1.075 nan 8.190 nan 0.000 0.447 204 A N -0.391 122.414 122.820 -0.026 0.000 1.908 204 A HA -0.282 4.031 4.320 -0.012 0.000 0.218 204 A C 2.156 179.741 177.584 0.001 0.000 1.181 204 A CA 2.136 54.184 52.037 0.018 0.000 0.627 204 A CB -0.488 18.556 19.000 0.073 0.000 0.818 204 A HN 0.652 nan 8.150 nan 0.000 0.445 205 E N -1.157 119.044 120.200 0.002 0.000 2.072 205 E HA -0.167 4.176 4.350 -0.012 0.000 0.191 205 E C 2.095 178.685 176.600 -0.015 0.000 0.985 205 E CA 1.009 57.410 56.400 0.001 0.000 0.801 205 E CB -0.420 29.287 29.700 0.011 0.000 0.750 205 E HN 0.715 nan 8.360 nan 0.000 0.452 206 C N 1.288 120.568 119.300 -0.033 0.000 2.413 206 C HA -0.150 4.303 4.460 -0.012 0.000 0.276 206 C C 2.568 177.527 174.990 -0.051 0.000 1.248 206 C CA 1.047 60.036 59.018 -0.049 0.000 1.742 206 C CB -0.772 26.924 27.740 -0.073 0.000 2.017 206 C HN 0.336 nan 8.230 nan 0.000 0.481 207 R N -0.093 120.375 120.500 -0.053 0.000 2.096 207 R HA -0.083 4.250 4.340 -0.012 0.000 0.235 207 R C 2.159 178.444 176.300 -0.024 0.000 1.127 207 R CA 1.674 57.748 56.100 -0.043 0.000 0.968 207 R CB -0.425 29.851 30.300 -0.040 0.000 0.861 207 R HN 0.516 nan 8.270 nan 0.000 0.440 208 V N 1.625 121.531 119.914 -0.013 0.000 2.261 208 V HA -0.245 3.868 4.120 -0.012 0.000 0.246 208 V C 2.308 178.400 176.094 -0.003 0.000 1.047 208 V CA 1.744 64.044 62.300 -0.000 0.000 1.015 208 V CB -0.423 31.406 31.823 0.010 0.000 0.642 208 V HN 0.290 nan 8.190 nan 0.000 0.446 209 L N -0.550 120.665 121.223 -0.013 0.000 2.079 209 L HA -0.264 4.069 4.340 -0.012 0.000 0.210 209 L C 2.654 179.508 176.870 -0.028 0.000 1.081 209 L CA 1.673 56.501 54.840 -0.020 0.000 0.752 209 L CB -0.701 41.336 42.059 -0.036 0.000 0.896 209 L HN 0.419 nan 8.230 nan 0.000 0.433 210 Q N 0.191 119.968 119.800 -0.038 0.000 2.046 210 Q HA -0.188 4.146 4.340 -0.012 0.000 0.200 210 Q C 2.177 178.157 176.000 -0.032 0.000 0.975 210 Q CA 1.286 57.059 55.803 -0.049 0.000 0.836 210 Q CB -0.071 28.631 28.738 -0.061 0.000 0.896 210 Q HN 0.439 nan 8.270 nan 0.000 0.428 211 K N 0.520 120.908 120.400 -0.020 0.000 2.280 211 K HA -0.089 4.224 4.320 -0.012 0.000 0.202 211 K C 1.768 178.370 176.600 0.003 0.000 1.047 211 K CA 0.756 57.038 56.287 -0.009 0.000 0.942 211 K CB 0.015 32.514 32.500 -0.003 0.000 0.739 211 K HN 0.206 nan 8.250 nan 0.000 0.457 212 L N -0.659 120.570 121.223 0.009 0.000 2.492 212 L HA 0.057 4.390 4.340 -0.012 0.000 0.223 212 L C 1.117 178.003 176.870 0.027 0.000 1.132 212 L CA 0.518 55.376 54.840 0.030 0.000 0.850 212 L CB -0.001 42.087 42.059 0.048 0.000 0.966 212 L HN 0.456 nan 8.230 nan 0.000 0.454 213 G N 0.046 108.849 108.800 0.005 0.000 2.134 213 G HA2 -0.188 3.766 3.960 -0.012 0.000 0.209 213 G HA3 -0.188 3.766 3.960 -0.012 0.000 0.209 213 G C 0.254 175.152 174.900 -0.003 0.000 0.993 213 G CA -0.084 45.017 45.100 0.001 0.000 0.669 213 G HN 0.444 nan 8.290 nan 0.000 0.519 214 A N -0.281 122.530 122.820 -0.014 0.000 2.340 214 A HA 0.676 4.989 4.320 -0.012 0.000 0.268 214 A C 0.927 178.482 177.584 -0.048 0.000 1.100 214 A CA 0.464 52.489 52.037 -0.021 0.000 0.803 214 A CB 0.563 19.538 19.000 -0.042 0.000 1.043 214 A HN 0.143 nan 8.150 nan 0.000 0.488 215 D N 0.017 120.406 120.400 -0.019 0.000 2.422 215 D HA 0.340 4.973 4.640 -0.012 0.000 0.218 215 D C 0.446 176.766 176.300 0.033 0.000 1.047 215 D CA 1.285 55.250 54.000 -0.059 0.000 0.885 215 D CB 0.655 41.481 40.800 0.044 0.000 1.035 215 D HN 0.669 nan 8.370 nan 0.000 0.502 216 A N 0.606 123.480 122.820 0.090 0.000 2.539 216 A HA 0.591 4.904 4.320 -0.012 0.000 0.296 216 A C -1.413 176.113 177.584 -0.098 0.000 1.073 216 A CA -0.587 51.517 52.037 0.111 0.000 0.700 216 A CB 2.482 21.647 19.000 0.276 0.000 1.296 216 A HN -0.067 nan 8.150 nan 0.000 0.405 217 V N 1.024 120.873 119.914 -0.108 0.000 2.656 217 V HA 0.909 5.022 4.120 -0.012 0.000 0.307 217 V C 0.184 176.182 176.094 -0.160 0.000 1.051 217 V CA 0.713 62.858 62.300 -0.257 0.000 0.893 217 V CB 1.672 33.424 31.823 -0.117 0.000 0.999 217 V HN 1.792 nan 8.190 nan 0.000 0.426 218 G N 4.541 113.153 108.800 -0.314 0.000 2.788 218 G HA2 0.548 4.501 3.960 -0.012 0.000 0.293 218 G HA3 0.548 4.501 3.960 -0.012 0.000 0.293 218 G C -0.725 174.266 174.900 0.151 0.000 1.392 218 G CA -0.672 44.502 45.100 0.124 0.000 0.810 218 G HN 0.672 nan 8.290 nan 0.000 0.508 219 M N 1.239 121.014 119.600 0.291 0.000 2.692 219 M HA 0.327 4.800 4.480 -0.012 0.000 0.372 219 M C 0.394 176.881 176.300 0.312 0.000 1.192 219 M CA -0.331 55.140 55.300 0.285 0.000 0.928 219 M CB 0.725 33.538 32.600 0.355 0.000 1.366 219 M HN 0.593 nan 8.290 nan 0.000 0.517 220 S N -2.578 113.302 115.700 0.301 0.000 3.003 220 S HA 0.650 5.113 4.470 -0.012 0.000 0.313 220 S C 0.536 175.174 174.600 0.063 0.000 1.230 220 S CA 0.264 58.544 58.200 0.133 0.000 0.977 220 S CB 1.628 64.866 63.200 0.063 0.000 1.340 220 S HN 0.236 nan 8.310 nan 0.000 0.608 221 T N 0.246 114.751 114.554 -0.082 0.000 12.892 221 T HA -0.279 4.064 4.350 -0.012 0.000 0.418 221 T C 1.387 176.020 174.700 -0.111 0.000 1.450 221 T CA 1.718 63.723 62.100 -0.158 0.000 2.382 221 T CB -2.257 66.391 68.868 -0.367 0.000 2.816 221 T HN 1.059 nan 8.240 nan 0.000 0.702 222 V N 3.187 123.052 119.914 -0.082 0.000 2.317 222 V HA -0.189 3.924 4.120 -0.012 0.000 0.251 222 V C -0.206 175.803 176.094 -0.142 0.000 1.065 222 V CA 2.893 65.085 62.300 -0.181 0.000 1.049 222 V CB -1.583 30.038 31.823 -0.337 0.000 0.651 222 V HN 0.465 nan 8.190 nan 0.000 0.450 223 P HA -0.118 nan 4.420 nan 0.000 0.215 223 P C 1.539 178.785 177.300 -0.089 0.000 1.157 223 P CA 1.282 64.328 63.100 -0.089 0.000 0.863 223 P CB 0.006 31.659 31.700 -0.079 0.000 0.787 224 E N -0.713 119.427 120.200 -0.099 0.000 2.110 224 E HA -0.117 4.226 4.350 -0.012 0.000 0.193 224 E C 1.999 178.545 176.600 -0.090 0.000 0.988 224 E CA 0.903 57.240 56.400 -0.104 0.000 0.804 224 E CB -1.130 28.504 29.700 -0.110 0.000 0.745 224 E HN -0.008 nan 8.360 nan 0.000 0.458 225 V N 0.805 120.672 119.914 -0.079 0.000 2.343 225 V HA -0.241 3.872 4.120 -0.012 0.000 0.247 225 V C 2.110 178.168 176.094 -0.060 0.000 1.051 225 V CA 1.531 63.781 62.300 -0.082 0.000 1.036 225 V CB -0.368 31.426 31.823 -0.048 0.000 0.654 225 V HN 0.285 nan 8.190 nan 0.000 0.451 226 I N -0.485 120.071 120.570 -0.024 0.000 2.252 226 I HA -0.182 3.981 4.170 -0.012 0.000 0.245 226 I C 2.301 178.403 176.117 -0.025 0.000 1.102 226 I CA 1.135 62.433 61.300 -0.003 0.000 1.385 226 I CB -0.301 37.698 38.000 -0.001 0.000 1.064 226 I HN 0.150 nan 8.210 nan 0.000 0.414 227 V N 0.859 120.734 119.914 -0.067 0.000 2.453 227 V HA -0.209 3.904 4.120 -0.012 0.000 0.247 227 V C 2.664 178.708 176.094 -0.084 0.000 1.048 227 V CA 1.718 63.963 62.300 -0.092 0.000 1.049 227 V CB -0.842 30.886 31.823 -0.158 0.000 0.672 227 V HN 0.454 nan 8.190 nan 0.000 0.457 228 A N 0.151 122.920 122.820 -0.086 0.000 1.858 228 A HA -0.196 4.117 4.320 -0.012 0.000 0.216 228 A C 2.357 179.898 177.584 -0.071 0.000 1.190 228 A CA 1.512 53.502 52.037 -0.078 0.000 0.617 228 A CB -0.482 18.480 19.000 -0.064 0.000 0.827 228 A HN 0.367 nan 8.150 nan 0.000 0.443 229 R N -0.664 119.802 120.500 -0.057 0.000 2.105 229 R HA -0.148 4.185 4.340 -0.012 0.000 0.239 229 R C 2.109 178.399 176.300 -0.017 0.000 1.135 229 R CA 1.599 57.672 56.100 -0.044 0.000 0.967 229 R CB -1.269 29.004 30.300 -0.044 0.000 0.861 229 R HN 0.865 nan 8.270 nan 0.000 0.442 230 H N -0.530 118.484 119.070 -0.094 0.000 2.456 230 H HA -0.089 4.461 4.556 -0.010 0.000 0.296 230 H C 1.322 176.580 175.328 -0.117 0.000 1.079 230 H CA 1.392 57.388 56.048 -0.088 0.000 1.322 230 H CB 0.306 30.010 29.762 -0.096 0.000 1.388 230 H HN 0.138 nan 8.280 nan 0.000 0.538 231 C N -0.254 118.921 119.300 -0.207 0.000 2.495 231 C HA 0.194 4.647 4.460 -0.012 0.000 0.275 231 C C 1.927 176.748 174.990 -0.282 0.000 1.392 231 C CA 0.905 59.700 59.018 -0.373 0.000 1.766 231 C CB -0.280 27.208 27.740 -0.420 0.000 1.933 231 C HN 0.899 nan 8.230 nan 0.000 0.519 232 G N -0.395 108.316 108.800 -0.149 0.000 2.179 232 G HA2 -0.153 3.800 3.960 -0.012 0.000 0.220 232 G HA3 -0.153 3.800 3.960 -0.012 0.000 0.220 232 G C 0.036 174.918 174.900 -0.029 0.000 0.990 232 G CA -0.425 44.631 45.100 -0.075 0.000 0.646 232 G HN 0.340 nan 8.290 nan 0.000 0.517 233 L N 0.693 121.896 121.223 -0.033 0.000 2.461 233 L HA 0.300 4.633 4.340 -0.012 0.000 0.272 233 L C 1.337 178.204 176.870 -0.006 0.000 1.197 233 L CA 0.006 54.847 54.840 0.002 0.000 0.836 233 L CB 0.680 42.741 42.059 0.004 0.000 1.105 233 L HN 0.421 nan 8.230 nan 0.000 0.477 234 R N 1.580 122.088 120.500 0.013 0.000 2.390 234 R HA 0.491 4.824 4.340 -0.012 0.000 0.291 234 R C -1.340 174.973 176.300 0.022 0.000 1.070 234 R CA -0.410 55.702 56.100 0.018 0.000 1.014 234 R CB 0.986 31.307 30.300 0.035 0.000 1.007 234 R HN 0.408 nan 8.270 nan 0.000 0.466 235 V N 5.987 125.908 119.914 0.011 0.000 2.588 235 V HA 0.543 4.656 4.120 -0.012 0.000 0.304 235 V C -0.973 175.204 176.094 0.138 0.000 1.042 235 V CA -0.691 61.611 62.300 0.002 0.000 0.877 235 V CB 1.424 33.153 31.823 -0.156 0.000 0.996 235 V HN 0.741 nan 8.190 nan 0.000 0.425 236 F N 3.117 123.087 119.950 0.032 0.000 2.619 236 F HA 0.964 5.485 4.527 -0.011 0.000 0.308 236 F C -0.153 175.722 175.800 0.125 0.000 1.097 236 F CA -0.139 57.935 58.000 0.123 0.000 0.953 236 F CB 2.030 41.074 39.000 0.074 0.000 1.287 236 F HN 0.799 nan 8.300 nan 0.000 0.446 237 G N 2.517 110.903 108.800 -0.689 0.000 2.495 237 G HA2 0.643 4.596 3.960 -0.012 0.000 0.294 237 G HA3 0.643 4.596 3.960 -0.012 0.000 0.294 237 G C -2.190 172.529 174.900 -0.301 0.000 1.397 237 G CA -0.229 44.399 45.100 -0.785 0.000 0.790 237 G HN 1.282 nan 8.290 nan 0.000 0.486 238 F N -1.829 117.902 119.950 -0.366 0.000 2.741 238 F HA 0.863 5.384 4.527 -0.010 0.000 0.313 238 F C -0.557 175.155 175.800 -0.147 0.000 1.153 238 F CA -1.404 56.482 58.000 -0.190 0.000 0.931 238 F CB 1.304 40.245 39.000 -0.098 0.000 1.335 238 F HN 0.498 nan 8.300 nan 0.000 0.460 239 S N 1.449 117.225 115.700 0.127 0.000 2.503 239 S HA 0.674 5.138 4.470 -0.012 0.000 0.301 239 S C -1.467 173.225 174.600 0.153 0.000 1.087 239 S CA -0.597 57.647 58.200 0.073 0.000 1.042 239 S CB 1.796 65.072 63.200 0.127 0.000 1.043 239 S HN 0.805 nan 8.310 nan 0.000 0.489 240 L N 4.194 125.491 121.223 0.122 0.000 2.255 240 L HA 0.478 4.811 4.340 -0.012 0.000 0.289 240 L C -0.822 176.096 176.870 0.080 0.000 1.046 240 L CA -0.436 54.473 54.840 0.114 0.000 0.816 240 L CB 0.048 42.181 42.059 0.122 0.000 1.197 240 L HN 0.499 nan 8.230 nan 0.000 0.427 241 I N 5.416 126.014 120.570 0.046 0.000 2.576 241 I HA 0.028 4.192 4.170 -0.012 0.000 0.288 241 I C 1.490 177.639 176.117 0.054 0.000 1.126 241 I CA 0.425 61.762 61.300 0.062 0.000 1.362 241 I CB -0.075 37.955 38.000 0.049 0.000 1.419 241 I HN 0.794 nan 8.210 nan 0.000 0.533 242 T N 2.202 116.790 114.554 0.057 0.000 3.081 242 T HA 0.111 4.454 4.350 -0.012 0.000 0.250 242 T C 0.538 175.245 174.700 0.012 0.000 1.100 242 T CA -0.173 61.950 62.100 0.038 0.000 1.038 242 T CB 0.001 68.896 68.868 0.045 0.000 0.962 242 T HN 0.686 nan 8.240 nan 0.000 0.516 243 N N -0.154 118.552 118.700 0.009 0.000 3.265 243 N HA 0.173 4.906 4.740 -0.012 0.000 0.235 243 N C -2.119 173.386 175.510 -0.008 0.000 1.343 243 N CA -0.833 52.203 53.050 -0.024 0.000 0.904 243 N CB 1.311 39.742 38.487 -0.093 0.000 1.492 243 N HN 0.061 nan 8.380 nan 0.000 0.504 244 K N 1.193 121.581 120.400 -0.021 0.000 2.281 244 K HA 0.304 4.617 4.320 -0.012 0.000 0.272 244 K C 0.269 176.836 176.600 -0.055 0.000 1.048 244 K CA -0.834 55.445 56.287 -0.014 0.000 0.898 244 K CB 1.730 34.228 32.500 -0.003 0.000 1.128 244 K HN 0.502 nan 8.250 nan 0.000 0.460 245 V N 1.760 121.638 119.914 -0.059 0.000 2.694 245 V HA 0.044 4.157 4.120 -0.012 0.000 0.306 245 V C 0.512 176.555 176.094 -0.085 0.000 1.054 245 V CA -0.494 61.757 62.300 -0.083 0.000 1.161 245 V CB -0.114 31.670 31.823 -0.064 0.000 0.916 245 V HN 0.463 nan 8.190 nan 0.000 0.490 246 I N 6.573 127.085 120.570 -0.097 0.000 2.587 246 I HA 0.080 4.243 4.170 -0.012 0.000 0.284 246 I C 0.945 176.985 176.117 -0.129 0.000 1.134 246 I CA 0.418 61.656 61.300 -0.104 0.000 1.410 246 I CB 0.471 38.410 38.000 -0.102 0.000 1.392 246 I HN 1.005 nan 8.210 nan 0.000 0.545 247 M N 3.433 122.953 119.600 -0.133 0.000 2.347 247 M HA 0.370 4.843 4.480 -0.012 0.000 0.302 247 M C -0.926 175.250 176.300 -0.207 0.000 1.051 247 M CA -0.342 54.866 55.300 -0.154 0.000 0.988 247 M CB 0.086 32.620 32.600 -0.110 0.000 1.475 247 M HN 0.565 nan 8.290 nan 0.000 0.530 248 D N -1.652 118.602 120.400 -0.243 0.000 2.609 248 D HA 0.239 4.872 4.640 -0.012 0.000 0.239 248 D C -0.468 175.653 176.300 -0.298 0.000 1.229 248 D CA -0.797 53.040 54.000 -0.273 0.000 0.808 248 D CB 0.570 41.307 40.800 -0.105 0.000 1.448 248 D HN 0.107 nan 8.370 nan 0.000 0.433 249 Y N -0.198 120.097 120.300 -0.009 0.000 2.561 249 Y HA 0.042 4.585 4.550 -0.012 0.000 0.291 249 Y C 1.700 177.596 175.900 -0.008 0.000 1.141 249 Y CA 0.339 58.435 58.100 -0.008 0.000 1.303 249 Y CB -0.058 38.398 38.460 -0.006 0.000 1.015 249 Y HN 0.420 nan 8.280 nan 0.000 0.547 250 E N 0.446 120.703 120.200 0.095 0.000 2.058 250 E HA -0.146 4.197 4.350 -0.012 0.000 0.194 250 E C 1.233 177.854 176.600 0.035 0.000 0.997 250 E CA 0.922 57.356 56.400 0.058 0.000 0.801 250 E CB -0.400 29.318 29.700 0.031 0.000 0.746 250 E HN 0.107 nan 8.360 nan 0.000 0.450 251 S N -0.281 115.425 115.700 0.010 0.000 2.563 251 S HA 0.028 4.491 4.470 -0.012 0.000 0.284 251 S C 0.279 174.884 174.600 0.010 0.000 1.331 251 S CA -0.066 58.133 58.200 -0.002 0.000 1.047 251 S CB 0.198 63.382 63.200 -0.027 0.000 0.859 251 S HN 0.228 nan 8.310 nan 0.000 0.514 252 L N 3.563 124.788 121.223 0.004 0.000 3.186 252 L HA 0.446 4.779 4.340 -0.012 0.000 0.292 252 L C 0.074 176.943 176.870 -0.002 0.000 1.303 252 L CA -0.031 54.815 54.840 0.009 0.000 0.940 252 L CB 0.174 42.240 42.059 0.012 0.000 1.358 252 L HN 0.655 nan 8.230 nan 0.000 0.581 253 E N 0.782 120.973 120.200 -0.013 0.000 2.312 253 E HA 0.521 4.865 4.350 -0.012 0.000 0.267 253 E C -0.974 175.603 176.600 -0.037 0.000 0.894 253 E CA -0.846 55.539 56.400 -0.024 0.000 0.773 253 E CB 2.978 32.658 29.700 -0.032 0.000 1.241 253 E HN 0.091 nan 8.360 nan 0.000 0.432 254 K N 0.632 121.006 120.400 -0.043 0.000 2.259 254 K HA 0.604 4.917 4.320 -0.012 0.000 0.249 254 K C -0.827 175.701 176.600 -0.120 0.000 0.942 254 K CA -0.769 55.484 56.287 -0.058 0.000 0.816 254 K CB 2.010 34.500 32.500 -0.016 0.000 1.155 254 K HN 0.482 nan 8.250 nan 0.000 0.428 255 A N 2.325 125.010 122.820 -0.225 0.000 2.401 255 A HA 0.307 4.620 4.320 -0.012 0.000 0.259 255 A C -0.574 176.765 177.584 -0.409 0.000 1.103 255 A CA -0.341 51.405 52.037 -0.484 0.000 0.789 255 A CB -0.381 18.055 19.000 -0.939 0.000 1.035 255 A HN 0.896 nan 8.150 nan 0.000 0.491 256 N N 0.323 118.854 118.700 -0.283 0.000 2.264 256 N HA 0.472 5.206 4.740 -0.012 0.000 0.288 256 N C 0.581 176.161 175.510 0.116 0.000 1.094 256 N CA -0.208 52.865 53.050 0.037 0.000 0.817 256 N CB 1.292 39.795 38.487 0.027 0.000 1.604 256 N HN 0.354 nan 8.380 nan 0.000 0.473 257 G N -0.068 108.894 108.800 0.270 0.000 2.527 257 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.219 257 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.219 257 G C 0.756 175.713 174.900 0.094 0.000 1.117 257 G CA 0.571 45.787 45.100 0.193 0.000 0.759 257 G HN 0.617 nan 8.290 nan 0.000 0.556 258 E N 0.607 120.846 120.200 0.066 0.000 2.028 258 E HA -0.098 4.246 4.350 -0.012 0.000 0.190 258 E C 2.165 178.782 176.600 0.029 0.000 0.984 258 E CA 0.891 57.315 56.400 0.039 0.000 0.800 258 E CB -0.479 29.238 29.700 0.028 0.000 0.758 258 E HN 0.660 nan 8.360 nan 0.000 0.448 259 E N 1.126 121.333 120.200 0.013 0.000 2.077 259 E HA -0.140 4.203 4.350 -0.012 0.000 0.193 259 E C 2.168 178.776 176.600 0.014 0.000 0.989 259 E CA 1.104 57.505 56.400 0.002 0.000 0.800 259 E CB 0.180 29.863 29.700 -0.028 0.000 0.746 259 E HN -0.021 nan 8.360 nan 0.000 0.452 260 V N 1.441 121.370 119.914 0.024 0.000 2.380 260 V HA -0.281 3.832 4.120 -0.012 0.000 0.251 260 V C 2.427 178.554 176.094 0.054 0.000 1.063 260 V CA 1.577 63.905 62.300 0.047 0.000 1.055 260 V CB -0.436 31.442 31.823 0.092 0.000 0.657 260 V HN 0.362 nan 8.190 nan 0.000 0.455 261 L N -0.516 120.738 121.223 0.052 0.000 2.313 261 L HA 0.022 4.355 4.340 -0.012 0.000 0.214 261 L C 2.550 179.444 176.870 0.040 0.000 1.119 261 L CA 0.927 55.796 54.840 0.049 0.000 0.809 261 L CB -0.539 41.548 42.059 0.046 0.000 0.933 261 L HN 0.348 nan 8.230 nan 0.000 0.449 262 A N 0.036 122.876 122.820 0.034 0.000 1.898 262 A HA -0.013 4.301 4.320 -0.012 0.000 0.214 262 A C 2.506 180.108 177.584 0.030 0.000 1.183 262 A CA 1.276 53.330 52.037 0.028 0.000 0.622 262 A CB -0.475 18.538 19.000 0.021 0.000 0.824 262 A HN 0.326 nan 8.150 nan 0.000 0.444 263 A N -0.345 122.494 122.820 0.031 0.000 1.930 263 A HA 0.176 4.489 4.320 -0.012 0.000 0.217 263 A C 2.083 179.695 177.584 0.046 0.000 1.175 263 A CA 1.532 53.590 52.037 0.035 0.000 0.627 263 A CB -1.115 17.905 19.000 0.033 0.000 0.815 263 A HN 0.811 nan 8.150 nan 0.000 0.443 264 G N -1.216 107.614 108.800 0.050 0.000 3.234 264 G HA2 0.192 4.145 3.960 -0.012 0.000 0.221 264 G HA3 0.192 4.145 3.960 -0.012 0.000 0.221 264 G C 1.071 176.002 174.900 0.052 0.000 1.229 264 G CA 0.915 46.049 45.100 0.057 0.000 0.909 264 G HN 0.492 nan 8.290 nan 0.000 0.510 265 K N -0.630 119.797 120.400 0.045 0.000 2.353 265 K HA 0.260 4.573 4.320 -0.012 0.000 0.206 265 K C 2.187 178.812 176.600 0.040 0.000 1.191 265 K CA 0.540 56.851 56.287 0.040 0.000 0.897 265 K CB 0.126 32.645 32.500 0.033 0.000 1.283 265 K HN 0.135 nan 8.250 nan 0.000 0.477 266 Q N 0.273 120.096 119.800 0.039 0.000 1.937 266 Q HA 0.280 4.614 4.340 -0.012 0.000 0.198 266 Q C 1.543 177.571 176.000 0.047 0.000 0.977 266 Q CA 1.740 57.566 55.803 0.037 0.000 0.836 266 Q CB -0.398 28.359 28.738 0.031 0.000 0.899 266 Q HN 0.346 nan 8.270 nan 0.000 0.437 267 A N 0.368 123.219 122.820 0.052 0.000 2.250 267 A HA 0.240 4.553 4.320 -0.012 0.000 0.208 267 A C 1.636 179.272 177.584 0.086 0.000 1.254 267 A CA 0.900 52.976 52.037 0.066 0.000 0.858 267 A CB -0.874 18.164 19.000 0.062 0.000 0.820 267 A HN 0.366 nan 8.150 nan 0.000 0.484 268 A N 0.290 123.158 122.820 0.080 0.000 1.840 268 A HA -0.085 4.228 4.320 -0.012 0.000 0.214 268 A C 2.043 179.693 177.584 0.110 0.000 1.198 268 A CA 1.475 53.568 52.037 0.093 0.000 0.608 268 A CB -0.571 18.473 19.000 0.073 0.000 0.839 268 A HN 0.581 nan 8.150 nan 0.000 0.443 269 Q N 0.730 120.584 119.800 0.090 0.000 2.308 269 Q HA -0.167 4.166 4.340 -0.012 0.000 0.209 269 Q C 1.590 177.660 176.000 0.117 0.000 0.985 269 Q CA 1.913 57.772 55.803 0.093 0.000 0.881 269 Q CB -0.654 28.124 28.738 0.067 0.000 0.917 269 Q HN 0.744 nan 8.270 nan 0.000 0.443 270 K N 0.391 120.865 120.400 0.123 0.000 2.026 270 K HA -0.146 4.167 4.320 -0.012 0.000 0.208 270 K C 1.522 178.259 176.600 0.228 0.000 1.048 270 K CA 1.277 57.652 56.287 0.148 0.000 0.929 270 K CB -0.050 32.535 32.500 0.142 0.000 0.713 270 K HN 0.234 nan 8.250 nan 0.000 0.439 271 L N 1.553 122.928 121.223 0.252 0.000 2.056 271 L HA -0.113 4.220 4.340 -0.012 0.000 0.207 271 L C 2.150 179.233 176.870 0.355 0.000 1.078 271 L CA 1.605 56.663 54.840 0.364 0.000 0.749 271 L CB -0.541 41.797 42.059 0.466 0.000 0.901 271 L HN 0.211 nan 8.230 nan 0.000 0.433 272 E N -0.385 119.962 120.200 0.245 0.000 2.049 272 E HA -0.309 4.034 4.350 -0.012 0.000 0.198 272 E C 2.209 178.923 176.600 0.191 0.000 1.007 272 E CA 1.679 58.192 56.400 0.189 0.000 0.809 272 E CB -0.263 29.514 29.700 0.127 0.000 0.749 272 E HN 0.589 nan 8.360 nan 0.000 0.450 273 Q N 0.157 120.068 119.800 0.185 0.000 2.061 273 Q HA -0.172 4.161 4.340 -0.012 0.000 0.204 273 Q C 2.074 178.229 176.000 0.259 0.000 0.984 273 Q CA 1.447 57.353 55.803 0.172 0.000 0.846 273 Q CB -0.354 28.461 28.738 0.128 0.000 0.902 273 Q HN 0.329 nan 8.270 nan 0.000 0.421 274 F N 0.676 120.694 119.950 0.113 0.000 2.120 274 F HA -0.296 4.224 4.527 -0.011 0.000 0.300 274 F C 2.000 177.884 175.800 0.140 0.000 1.095 274 F CA 0.734 58.807 58.000 0.122 0.000 1.249 274 F CB 0.185 39.250 39.000 0.109 0.000 0.995 274 F HN -0.106 nan 8.300 nan 0.000 0.480 275 V N -0.881 119.146 119.914 0.188 0.000 2.307 275 V HA -0.291 3.822 4.120 -0.012 0.000 0.245 275 V C 2.444 178.600 176.094 0.102 0.000 1.045 275 V CA 1.912 64.290 62.300 0.131 0.000 1.024 275 V CB -0.739 31.214 31.823 0.217 0.000 0.651 275 V HN 0.433 nan 8.190 nan 0.000 0.449 276 S N -0.163 115.608 115.700 0.118 0.000 2.353 276 S HA -0.179 4.284 4.470 -0.012 0.000 0.222 276 S C 1.926 176.576 174.600 0.084 0.000 1.035 276 S CA 1.950 60.206 58.200 0.093 0.000 1.025 276 S CB -0.380 62.875 63.200 0.092 0.000 0.902 276 S HN 0.509 nan 8.310 nan 0.000 0.440 277 I N 1.410 122.044 120.570 0.107 0.000 2.286 277 I HA -0.120 4.043 4.170 -0.012 0.000 0.248 277 I C 2.283 178.439 176.117 0.066 0.000 1.115 277 I CA 0.704 62.063 61.300 0.099 0.000 1.392 277 I CB -0.313 37.776 38.000 0.148 0.000 1.065 277 I HN 0.331 nan 8.210 nan 0.000 0.418 278 L N 0.619 121.860 121.223 0.030 0.000 2.265 278 L HA -0.173 4.160 4.340 -0.012 0.000 0.215 278 L C 2.438 179.293 176.870 -0.026 0.000 1.117 278 L CA 1.629 56.433 54.840 -0.060 0.000 0.782 278 L CB -0.555 41.373 42.059 -0.218 0.000 0.914 278 L HN 0.308 nan 8.230 nan 0.000 0.441 279 M N -0.705 118.908 119.600 0.022 0.000 2.202 279 M HA -0.166 4.307 4.480 -0.012 0.000 0.262 279 M C 2.345 178.658 176.300 0.022 0.000 1.063 279 M CA 1.616 56.935 55.300 0.032 0.000 1.097 279 M CB -1.338 31.292 32.600 0.050 0.000 1.382 279 M HN 0.301 nan 8.290 nan 0.000 0.413 280 A N -0.560 122.273 122.820 0.022 0.000 2.067 280 A HA -0.065 4.248 4.320 -0.012 0.000 0.219 280 A C 2.318 179.904 177.584 0.004 0.000 1.158 280 A CA 1.669 53.718 52.037 0.019 0.000 0.661 280 A CB -0.579 18.434 19.000 0.022 0.000 0.801 280 A HN 0.495 nan 8.150 nan 0.000 0.452 281 S N -0.537 115.154 115.700 -0.015 0.000 2.562 281 S HA 0.216 4.680 4.470 -0.012 0.000 0.221 281 S C 0.517 175.092 174.600 -0.042 0.000 0.975 281 S CA -0.047 58.131 58.200 -0.037 0.000 0.918 281 S CB -0.254 62.902 63.200 -0.073 0.000 0.772 281 S HN 0.492 nan 8.310 nan 0.000 0.531 282 I N 4.283 124.839 120.570 -0.024 0.000 2.337 282 I HA 0.195 4.358 4.170 -0.012 0.000 0.291 282 I C -1.767 174.352 176.117 0.005 0.000 1.046 282 I CA -2.332 58.962 61.300 -0.010 0.000 1.324 282 I CB 0.888 38.895 38.000 0.012 0.000 1.409 282 I HN 0.029 nan 8.210 nan 0.000 0.494 283 P HA 0.181 nan 4.420 nan 0.000 0.291 283 P C -0.925 176.387 177.300 0.020 0.000 1.287 283 P CA 0.008 63.115 63.100 0.011 0.000 0.767 283 P CB 0.549 32.254 31.700 0.009 0.000 1.290 284 L N 0.000 121.236 121.223 0.022 0.000 2.949 284 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 284 L CA 0.000 54.857 54.840 0.028 0.000 0.813 284 L CB 0.000 42.079 42.059 0.033 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502