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 1al0_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFQTFISRHN SNFFSDKLVL TSVTPASSAP VLQTPKATSS TLYFDSLTVN DATA SEQUENCE AGNGGFLHCI QMDTSVNAAN QVVSVGADIA FDADPKFFAC LVRFESSSVP DATA SEQUENCE TTLPTAYDVY PLNGRHDGGY YTVKDCVTID VLPRTPGNNV YVGFMVWSNF DATA SEQUENCE TATKCRGLVS LNQVIKEIIC LQPLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.072 176.300 -0.381 0.000 1.140 1 M CA 0.000 55.094 55.300 -0.343 0.000 0.988 1 M CB 0.000 32.500 32.600 -0.166 0.000 1.302 2 F N 1.350 121.281 119.950 -0.032 0.000 2.471 2 F HA 0.356 4.883 4.527 -0.000 0.000 0.353 2 F C 0.637 176.371 175.800 -0.110 0.000 1.113 2 F CA 0.012 57.990 58.000 -0.037 0.000 1.262 2 F CB 0.384 39.381 39.000 -0.005 0.000 1.146 2 F HN 0.426 nan 8.300 nan 0.000 0.578 3 Q N 1.799 121.599 119.800 0.000 0.000 2.304 3 Q HA 0.205 4.545 4.340 -0.000 0.000 0.260 3 Q C -0.490 175.164 176.000 -0.577 0.000 0.965 3 Q CA -0.089 55.521 55.803 -0.321 0.000 0.898 3 Q CB 0.769 29.216 28.738 -0.486 0.000 1.196 3 Q HN 0.697 nan 8.270 nan 0.000 0.402 4 T N 5.030 119.322 114.554 -0.436 0.000 2.919 4 T HA 0.180 4.530 4.350 -0.000 0.000 0.302 4 T C -0.248 174.112 174.700 -0.567 0.000 1.031 4 T CA 0.185 62.080 62.100 -0.342 0.000 1.127 4 T CB 0.144 68.909 68.868 -0.172 0.000 0.952 4 T HN 0.530 nan 8.240 nan 0.000 0.540 5 F N 1.421 121.379 119.950 0.013 0.000 2.775 5 F HA 0.489 5.016 4.527 -0.000 0.000 0.313 5 F C 0.189 175.989 175.800 -0.001 0.000 1.121 5 F CA -0.466 57.536 58.000 0.004 0.000 1.206 5 F CB 0.192 39.195 39.000 0.004 0.000 1.052 5 F HN 0.342 nan 8.300 nan 0.000 0.524 6 I N -0.518 120.118 120.570 0.111 0.000 2.569 6 I HA 0.507 4.677 4.170 -0.000 0.000 0.296 6 I C -0.192 175.947 176.117 0.037 0.000 1.028 6 I CA -0.585 60.760 61.300 0.075 0.000 1.082 6 I CB 2.147 40.183 38.000 0.059 0.000 1.264 6 I HN -0.123 nan 8.210 nan 0.000 0.429 7 S N 4.224 119.945 115.700 0.034 0.000 2.556 7 S HA 0.471 4.941 4.470 -0.000 0.000 0.271 7 S C 0.545 175.167 174.600 0.035 0.000 1.135 7 S CA -0.773 57.442 58.200 0.025 0.000 0.858 7 S CB 1.747 64.957 63.200 0.017 0.000 1.114 7 S HN 0.635 nan 8.310 nan 0.000 0.468 8 R N 1.195 121.723 120.500 0.046 0.000 2.189 8 R HA 0.043 4.383 4.340 -0.000 0.000 0.218 8 R C 0.509 176.880 176.300 0.119 0.000 1.074 8 R CA 0.788 56.926 56.100 0.064 0.000 0.991 8 R CB -0.185 30.147 30.300 0.054 0.000 0.883 8 R HN 0.718 nan 8.270 nan 0.000 0.457 9 H N 0.033 119.101 119.070 -0.003 0.000 2.954 9 H HA 0.302 4.858 4.556 -0.000 0.000 0.361 9 H C -1.504 173.828 175.328 0.006 0.000 1.122 9 H CA -0.495 55.554 56.048 0.001 0.000 1.217 9 H CB 1.483 31.238 29.762 -0.012 0.000 1.776 9 H HN -0.028 nan 8.280 nan 0.000 0.533 10 N N 2.739 121.040 118.700 -0.666 0.000 2.372 10 N HA 0.220 4.960 4.740 -0.000 0.000 0.285 10 N C -0.812 174.292 175.510 -0.678 0.000 1.008 10 N CA -0.522 52.232 53.050 -0.492 0.000 0.880 10 N CB 1.899 40.285 38.487 -0.168 0.000 1.239 10 N HN 0.433 nan 8.380 nan 0.000 0.484 11 S N 0.904 116.378 115.700 -0.377 0.000 2.672 11 S HA 0.166 4.636 4.470 -0.000 0.000 0.276 11 S C 0.026 174.667 174.600 0.068 0.000 1.207 11 S CA -0.861 57.273 58.200 -0.111 0.000 1.002 11 S CB 1.144 64.370 63.200 0.044 0.000 0.998 11 S HN 0.590 nan 8.310 nan 0.000 0.542 12 N N -0.279 118.514 118.700 0.155 0.000 2.530 12 N HA 0.101 4.841 4.740 -0.000 0.000 0.273 12 N C -0.042 175.664 175.510 0.327 0.000 1.173 12 N CA -0.446 52.773 53.050 0.283 0.000 0.967 12 N CB 0.190 38.820 38.487 0.238 0.000 1.109 12 N HN 0.410 nan 8.380 nan 0.000 0.453 13 F N 2.176 122.109 119.950 -0.028 0.000 2.494 13 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 13 F C 0.008 175.567 175.800 -0.402 0.000 1.106 13 F CA 0.424 58.282 58.000 -0.237 0.000 1.452 13 F CB -0.423 38.370 39.000 -0.345 0.000 1.085 13 F HN 0.321 nan 8.300 nan 0.000 0.569 14 F N -0.211 119.848 119.950 0.183 0.000 2.445 14 F HA 0.355 4.882 4.527 -0.000 0.000 0.348 14 F C 0.398 176.249 175.800 0.084 0.000 1.125 14 F CA -1.292 56.770 58.000 0.104 0.000 0.983 14 F CB 0.931 39.988 39.000 0.094 0.000 1.198 14 F HN -0.335 nan 8.300 nan 0.000 0.436 15 S N 1.577 117.391 115.700 0.190 0.000 2.585 15 S HA 0.535 5.005 4.470 -0.000 0.000 0.277 15 S C -0.857 173.900 174.600 0.263 0.000 1.241 15 S CA -1.004 57.280 58.200 0.141 0.000 1.041 15 S CB 1.603 64.746 63.200 -0.094 0.000 0.987 15 S HN 0.458 nan 8.310 nan 0.000 0.512 16 D N 0.957 121.548 120.400 0.317 0.000 2.248 16 D HA 0.307 4.947 4.640 -0.000 0.000 0.246 16 D C -0.603 175.852 176.300 0.258 0.000 1.027 16 D CA -0.527 53.648 54.000 0.291 0.000 0.853 16 D CB 1.735 42.639 40.800 0.173 0.000 1.243 16 D HN 0.514 nan 8.370 nan 0.000 0.462 17 K N 1.778 122.200 120.400 0.037 0.000 2.234 17 K HA 0.252 4.572 4.320 -0.000 0.000 0.282 17 K C 0.018 176.501 176.600 -0.195 0.000 1.039 17 K CA -0.635 55.403 56.287 -0.416 0.000 0.928 17 K CB 0.959 33.248 32.500 -0.352 0.000 1.039 17 K HN 0.339 nan 8.250 nan 0.000 0.470 18 L N 5.912 127.022 121.223 -0.188 0.000 2.513 18 L HA -0.032 4.308 4.340 -0.000 0.000 0.272 18 L C 0.962 177.790 176.870 -0.069 0.000 1.187 18 L CA 0.187 54.999 54.840 -0.047 0.000 0.895 18 L CB 1.156 43.262 42.059 0.078 0.000 1.147 18 L HN 0.686 nan 8.230 nan 0.000 0.483 19 V N 6.648 126.534 119.914 -0.047 0.000 2.788 19 V HA -0.066 4.054 4.120 -0.000 0.000 0.251 19 V C 1.118 177.178 176.094 -0.057 0.000 1.068 19 V CA 0.408 62.680 62.300 -0.048 0.000 1.090 19 V CB 0.402 32.208 31.823 -0.028 0.000 0.710 19 V HN 0.665 nan 8.190 nan 0.000 0.467 20 L N 0.520 121.705 121.223 -0.064 0.000 2.474 20 L HA 0.246 4.586 4.340 -0.000 0.000 0.259 20 L C 1.354 178.154 176.870 -0.116 0.000 1.232 20 L CA 1.864 56.651 54.840 -0.089 0.000 0.821 20 L CB 1.179 43.177 42.059 -0.102 0.000 1.108 20 L HN 0.405 nan 8.230 nan 0.000 0.495 21 T N -3.156 111.317 114.554 -0.136 0.000 3.009 21 T HA 0.326 4.676 4.350 -0.000 0.000 0.267 21 T C -0.128 174.453 174.700 -0.198 0.000 0.942 21 T CA 0.371 62.379 62.100 -0.152 0.000 0.883 21 T CB -0.273 68.528 68.868 -0.111 0.000 1.192 21 T HN 0.602 nan 8.240 nan 0.000 0.524 22 S N 1.131 116.701 115.700 -0.216 0.000 2.603 22 S HA 0.712 5.182 4.470 -0.000 0.000 0.274 22 S C -0.901 173.523 174.600 -0.293 0.000 1.168 22 S CA -0.900 57.149 58.200 -0.252 0.000 0.963 22 S CB 1.967 65.056 63.200 -0.185 0.000 1.078 22 S HN 0.520 nan 8.310 nan 0.000 0.477 23 V N -0.382 119.286 119.914 -0.410 0.000 2.864 23 V HA 0.897 5.017 4.120 -0.000 0.000 0.314 23 V C 0.020 175.864 176.094 -0.416 0.000 1.073 23 V CA -0.687 61.344 62.300 -0.447 0.000 0.956 23 V CB 1.673 33.064 31.823 -0.719 0.000 1.023 23 V HN 0.980 nan 8.190 nan 0.000 0.435 24 T N 3.131 117.492 114.554 -0.322 0.000 2.977 24 T HA 0.498 4.848 4.350 -0.000 0.000 0.346 24 T C -2.677 171.867 174.700 -0.260 0.000 1.140 24 T CA -1.730 60.210 62.100 -0.266 0.000 1.040 24 T CB 0.752 69.508 68.868 -0.187 0.000 1.046 24 T HN 0.652 nan 8.240 nan 0.000 0.494 25 P HA 0.316 nan 4.420 nan 0.000 0.261 25 P C -0.705 176.444 177.300 -0.250 0.000 1.165 25 P CA 0.348 63.282 63.100 -0.276 0.000 0.759 25 P CB 0.351 31.898 31.700 -0.255 0.000 0.772 26 A N 2.330 124.953 122.820 -0.329 0.000 2.588 26 A HA 0.516 4.836 4.320 -0.000 0.000 0.290 26 A C 1.339 178.650 177.584 -0.456 0.000 1.136 26 A CA -0.055 51.795 52.037 -0.311 0.000 0.681 26 A CB 0.772 19.647 19.000 -0.208 0.000 1.282 26 A HN 0.286 nan 8.150 nan 0.000 0.421 27 S N -0.376 115.155 115.700 -0.281 0.000 2.383 27 S HA -0.034 4.436 4.470 -0.000 0.000 0.227 27 S C 0.887 175.406 174.600 -0.135 0.000 1.026 27 S CA 1.874 59.977 58.200 -0.162 0.000 0.981 27 S CB -0.235 62.974 63.200 0.015 0.000 0.818 27 S HN 0.734 nan 8.310 nan 0.000 0.472 28 S N 2.334 117.945 115.700 -0.150 0.000 3.681 28 S HA 0.606 5.076 4.470 -0.000 0.000 0.203 28 S C -0.046 174.433 174.600 -0.200 0.000 1.408 28 S CA -0.315 57.793 58.200 -0.153 0.000 0.942 28 S CB 0.321 63.452 63.200 -0.116 0.000 1.437 28 S HN 0.638 nan 8.310 nan 0.000 0.482 29 A N 4.672 127.345 122.820 -0.246 0.000 2.591 29 A HA 0.181 4.501 4.320 -0.000 0.000 0.244 29 A C -1.813 175.668 177.584 -0.172 0.000 1.031 29 A CA -0.403 51.498 52.037 -0.228 0.000 0.767 29 A CB -0.251 18.629 19.000 -0.199 0.000 0.942 29 A HN 0.371 nan 8.150 nan 0.000 0.514 30 P HA 0.266 nan 4.420 nan 0.000 0.276 30 P C -0.675 176.605 177.300 -0.034 0.000 1.244 30 P CA -0.305 62.738 63.100 -0.094 0.000 0.801 30 P CB 1.037 32.677 31.700 -0.100 0.000 1.006 31 V N 4.108 124.009 119.914 -0.022 0.000 2.318 31 V HA 0.063 4.183 4.120 -0.000 0.000 0.271 31 V C 2.079 178.221 176.094 0.080 0.000 1.030 31 V CA -0.167 62.165 62.300 0.055 0.000 0.844 31 V CB 0.204 32.047 31.823 0.034 0.000 1.015 31 V HN 0.520 nan 8.190 nan 0.000 0.460 32 L N 2.735 124.038 121.223 0.134 0.000 2.123 32 L HA -0.204 4.136 4.340 -0.000 0.000 0.217 32 L C 1.134 178.045 176.870 0.068 0.000 1.081 32 L CA 1.837 56.731 54.840 0.090 0.000 0.772 32 L CB -0.123 42.024 42.059 0.146 0.000 0.890 32 L HN 0.737 nan 8.230 nan 0.000 0.437 33 Q N -1.570 118.306 119.800 0.128 0.000 2.472 33 Q HA 0.196 4.536 4.340 -0.000 0.000 0.281 33 Q C -0.570 175.518 176.000 0.146 0.000 0.997 33 Q CA -0.508 55.359 55.803 0.106 0.000 0.828 33 Q CB 1.629 30.423 28.738 0.093 0.000 1.443 33 Q HN 0.145 nan 8.270 nan 0.000 0.390 34 T N 0.926 115.545 114.554 0.108 0.000 2.933 34 T HA 0.247 4.597 4.350 -0.000 0.000 0.306 34 T C -2.252 172.546 174.700 0.163 0.000 1.045 34 T CA -0.828 61.340 62.100 0.113 0.000 1.143 34 T CB 0.027 68.947 68.868 0.087 0.000 1.003 34 T HN 0.317 nan 8.240 nan 0.000 0.540 35 P HA 0.290 nan 4.420 nan 0.000 0.268 35 P C -0.049 177.367 177.300 0.194 0.000 1.205 35 P CA -0.408 62.826 63.100 0.224 0.000 0.771 35 P CB 0.531 32.433 31.700 0.337 0.000 0.858 36 K N 1.337 121.840 120.400 0.171 0.000 2.267 36 K HA 0.643 4.963 4.320 -0.000 0.000 0.236 36 K C 1.138 177.794 176.600 0.094 0.000 1.030 36 K CA -0.673 55.690 56.287 0.127 0.000 0.930 36 K CB 1.000 33.579 32.500 0.132 0.000 1.182 36 K HN 0.357 nan 8.250 nan 0.000 0.474 37 A N 0.159 123.015 122.820 0.060 0.000 1.904 37 A HA -0.116 4.204 4.320 -0.000 0.000 0.207 37 A C 1.635 179.227 177.584 0.014 0.000 1.231 37 A CA 2.227 54.279 52.037 0.026 0.000 0.655 37 A CB -0.980 18.029 19.000 0.015 0.000 0.875 37 A HN 0.761 nan 8.150 nan 0.000 0.478 38 T N -2.141 112.425 114.554 0.020 0.000 2.990 38 T HA 0.348 4.698 4.350 -0.000 0.000 0.249 38 T C 0.409 175.133 174.700 0.040 0.000 1.039 38 T CA 0.843 62.952 62.100 0.015 0.000 1.036 38 T CB 0.132 69.003 68.868 0.005 0.000 0.994 38 T HN 0.625 nan 8.240 nan 0.000 0.489 39 S N 1.204 116.942 115.700 0.064 0.000 2.535 39 S HA 0.620 5.090 4.470 -0.000 0.000 0.272 39 S C -1.586 173.094 174.600 0.134 0.000 1.149 39 S CA -0.391 57.867 58.200 0.097 0.000 0.888 39 S CB 1.511 64.764 63.200 0.090 0.000 1.110 39 S HN 0.378 nan 8.310 nan 0.000 0.463 40 S N 1.512 117.318 115.700 0.177 0.000 2.543 40 S HA 0.648 5.118 4.470 -0.000 0.000 0.274 40 S C -0.957 173.810 174.600 0.279 0.000 1.149 40 S CA -0.534 57.802 58.200 0.227 0.000 0.866 40 S CB 1.350 64.702 63.200 0.254 0.000 1.111 40 S HN 1.121 nan 8.310 nan 0.000 0.457 41 T N 2.073 116.774 114.554 0.246 0.000 2.792 41 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 41 T C -1.223 173.590 174.700 0.188 0.000 0.990 41 T CA -0.580 61.642 62.100 0.203 0.000 0.960 41 T CB 0.802 69.749 68.868 0.131 0.000 0.939 41 T HN 0.922 nan 8.240 nan 0.000 0.439 42 L N 6.919 128.210 121.223 0.113 0.000 2.341 42 L HA 0.800 5.140 4.340 -0.000 0.000 0.278 42 L C -1.552 175.302 176.870 -0.026 0.000 1.005 42 L CA -0.773 54.070 54.840 0.005 0.000 0.818 42 L CB 1.259 43.098 42.059 -0.367 0.000 1.259 42 L HN 0.761 nan 8.230 nan 0.000 0.418 43 Y N 3.731 123.898 120.300 -0.222 0.000 2.477 43 Y HA 0.837 5.387 4.550 -0.000 0.000 0.347 43 Y C -1.650 174.106 175.900 -0.239 0.000 0.981 43 Y CA -2.341 55.535 58.100 -0.373 0.000 1.033 43 Y CB 1.183 39.517 38.460 -0.209 0.000 1.245 43 Y HN 0.479 nan 8.280 nan 0.000 0.455 44 F N 1.530 121.450 119.950 -0.050 0.000 2.557 44 F HA 0.430 4.957 4.527 -0.000 0.000 0.316 44 F C -0.045 175.718 175.800 -0.062 0.000 1.141 44 F CA -1.770 56.144 58.000 -0.142 0.000 0.922 44 F CB 1.522 40.448 39.000 -0.123 0.000 1.194 44 F HN 0.538 nan 8.300 nan 0.000 0.443 45 D N 0.378 120.870 120.400 0.153 0.000 2.339 45 D HA 0.127 4.767 4.640 -0.000 0.000 0.217 45 D C -0.118 176.238 176.300 0.094 0.000 1.050 45 D CA 0.184 54.260 54.000 0.127 0.000 0.856 45 D CB 0.728 41.574 40.800 0.076 0.000 0.922 45 D HN 0.368 nan 8.370 nan 0.000 0.518 46 S N -0.035 115.705 115.700 0.066 0.000 2.325 46 S HA 0.352 4.822 4.470 -0.000 0.000 0.228 46 S C -1.992 172.542 174.600 -0.109 0.000 0.942 46 S CA -0.841 57.349 58.200 -0.017 0.000 1.070 46 S CB -0.047 63.140 63.200 -0.021 0.000 1.232 46 S HN 0.187 nan 8.310 nan 0.000 0.405 47 L N 5.434 126.527 121.223 -0.215 0.000 2.333 47 L HA 0.779 5.119 4.340 -0.000 0.000 0.280 47 L C 0.055 176.743 176.870 -0.303 0.000 1.004 47 L CA 0.092 54.708 54.840 -0.373 0.000 0.820 47 L CB 1.851 43.460 42.059 -0.750 0.000 1.247 47 L HN 0.652 nan 8.230 nan 0.000 0.416 48 T N 2.399 116.794 114.554 -0.265 0.000 2.738 48 T HA 0.558 4.908 4.350 -0.000 0.000 0.298 48 T C -0.143 174.388 174.700 -0.282 0.000 0.962 48 T CA -0.669 61.307 62.100 -0.207 0.000 0.972 48 T CB 0.560 69.338 68.868 -0.150 0.000 0.928 48 T HN 0.341 nan 8.240 nan 0.000 0.474 49 V N 4.955 124.714 119.914 -0.258 0.000 2.406 49 V HA 0.261 4.381 4.120 -0.000 0.000 0.272 49 V C 0.628 176.593 176.094 -0.216 0.000 1.043 49 V CA -0.826 61.265 62.300 -0.348 0.000 0.915 49 V CB 0.027 31.680 31.823 -0.283 0.000 0.988 49 V HN 0.890 nan 8.190 nan 0.000 0.466 50 N N 2.032 120.589 118.700 -0.238 0.000 2.379 50 N HA 0.619 5.358 4.740 -0.000 0.000 0.260 50 N C 0.105 175.558 175.510 -0.096 0.000 1.254 50 N CA -0.370 52.593 53.050 -0.144 0.000 0.958 50 N CB 0.524 38.923 38.487 -0.146 0.000 1.208 50 N HN 0.832 nan 8.380 nan 0.000 0.532 51 A N -0.301 122.490 122.820 -0.049 0.000 2.388 51 A HA 0.661 4.981 4.320 -0.000 0.000 0.257 51 A C 0.421 177.995 177.584 -0.017 0.000 1.095 51 A CA 0.190 52.226 52.037 -0.002 0.000 0.791 51 A CB -0.136 18.861 19.000 -0.004 0.000 1.029 51 A HN 0.699 nan 8.150 nan 0.000 0.489 52 G N 0.172 108.990 108.800 0.030 0.000 2.441 52 G HA2 0.423 4.383 3.960 -0.000 0.000 0.294 52 G HA3 0.423 4.383 3.960 -0.000 0.000 0.294 52 G C -1.501 173.419 174.900 0.033 0.000 1.393 52 G CA -0.672 44.425 45.100 -0.006 0.000 0.796 52 G HN 0.878 nan 8.290 nan 0.000 0.494 53 N N -0.317 118.362 118.700 -0.034 0.000 2.573 53 N HA 0.636 5.376 4.740 -0.000 0.000 0.262 53 N C 0.233 175.614 175.510 -0.215 0.000 1.029 53 N CA 0.617 53.640 53.050 -0.044 0.000 0.882 53 N CB 1.231 39.719 38.487 0.002 0.000 1.204 53 N HN 1.340 nan 8.380 nan 0.000 0.519 54 G N 0.817 109.330 108.800 -0.480 0.000 2.455 54 G HA2 0.447 4.407 3.960 -0.000 0.000 0.223 54 G HA3 0.447 4.407 3.960 -0.000 0.000 0.223 54 G C -1.095 172.975 174.900 -1.383 0.000 1.226 54 G CA -0.199 44.076 45.100 -1.375 0.000 0.948 54 G HN 0.688 nan 8.290 nan 0.000 0.478 55 G N -1.262 106.849 108.800 -1.148 0.000 2.708 55 G HA2 0.863 4.823 3.960 -0.000 0.000 0.289 55 G HA3 0.863 4.823 3.960 -0.000 0.000 0.289 55 G C -1.244 173.531 174.900 -0.209 0.000 1.416 55 G CA -0.019 44.808 45.100 -0.455 0.000 0.829 55 G HN 1.501 nan 8.290 nan 0.000 0.480 56 F N -0.643 119.141 119.950 -0.278 0.000 2.561 56 F HA 0.888 5.415 4.527 -0.000 0.000 0.321 56 F C -0.469 175.275 175.800 -0.095 0.000 1.065 56 F CA -1.544 56.329 58.000 -0.213 0.000 0.934 56 F CB 1.645 40.487 39.000 -0.263 0.000 1.215 56 F HN 0.612 nan 8.300 nan 0.000 0.471 57 L N -0.030 121.237 121.223 0.073 0.000 2.397 57 L HA 0.762 5.102 4.340 -0.000 0.000 0.251 57 L C -1.817 175.227 176.870 0.289 0.000 1.064 57 L CA -1.091 53.805 54.840 0.094 0.000 0.859 57 L CB 2.254 44.377 42.059 0.105 0.000 1.468 57 L HN 0.881 nan 8.230 nan 0.000 0.411 58 H N -0.061 119.145 119.070 0.228 0.000 2.658 58 H HA 0.613 5.169 4.556 -0.000 0.000 0.337 58 H C -1.369 174.110 175.328 0.253 0.000 1.009 58 H CA -0.783 55.418 56.048 0.255 0.000 1.231 58 H CB 1.477 31.418 29.762 0.297 0.000 1.508 58 H HN 0.934 nan 8.280 nan 0.000 0.517 59 C N 4.785 124.068 119.300 -0.029 0.000 2.382 59 C HA 0.632 5.092 4.460 -0.000 0.000 0.363 59 C C 0.006 174.912 174.990 -0.141 0.000 1.213 59 C CA -0.399 58.600 59.018 -0.032 0.000 2.363 59 C CB -0.117 27.728 27.740 0.175 0.000 2.397 59 C HN 0.771 nan 8.230 nan 0.000 0.573 60 I N 1.102 121.684 120.570 0.020 0.000 2.752 60 I HA 0.312 4.482 4.170 -0.000 0.000 0.295 60 I C -0.537 175.622 176.117 0.070 0.000 1.219 60 I CA 0.010 61.328 61.300 0.030 0.000 1.030 60 I CB 1.829 39.825 38.000 -0.005 0.000 1.259 60 I HN 0.690 nan 8.210 nan 0.000 0.423 61 Q N 6.510 126.318 119.800 0.012 0.000 2.340 61 Q HA 0.433 4.773 4.340 -0.000 0.000 0.259 61 Q C -0.993 174.887 176.000 -0.201 0.000 0.964 61 Q CA -0.881 54.789 55.803 -0.222 0.000 0.900 61 Q CB 1.029 29.608 28.738 -0.263 0.000 1.228 61 Q HN 0.469 nan 8.270 nan 0.000 0.449 62 M N 3.258 122.715 119.600 -0.239 0.000 2.338 62 M HA -0.039 4.441 4.480 -0.000 0.000 0.360 62 M C -0.156 176.065 176.300 -0.132 0.000 1.547 62 M CA 0.681 55.892 55.300 -0.147 0.000 1.001 62 M CB -0.205 32.312 32.600 -0.139 0.000 2.008 62 M HN 0.620 nan 8.290 nan 0.000 0.464 63 D N 2.943 123.294 120.400 -0.082 0.000 2.393 63 D HA 0.013 4.653 4.640 -0.000 0.000 0.232 63 D C 0.092 176.359 176.300 -0.056 0.000 1.192 63 D CA 0.144 54.105 54.000 -0.064 0.000 0.882 63 D CB 0.579 41.354 40.800 -0.041 0.000 1.038 63 D HN 0.613 nan 8.370 nan 0.000 0.499 64 T N 1.709 116.227 114.554 -0.061 0.000 3.624 64 T HA 0.031 4.380 4.350 -0.000 0.000 0.231 64 T C 1.329 176.009 174.700 -0.033 0.000 0.865 64 T CA 0.206 62.278 62.100 -0.047 0.000 0.926 64 T CB -0.506 68.330 68.868 -0.053 0.000 1.189 64 T HN 0.333 nan 8.240 nan 0.000 0.640 65 S N -0.415 115.267 115.700 -0.030 0.000 2.511 65 S HA 0.263 4.733 4.470 -0.000 0.000 0.214 65 S C 0.448 175.037 174.600 -0.019 0.000 0.997 65 S CA -0.329 57.858 58.200 -0.023 0.000 0.908 65 S CB 0.286 63.473 63.200 -0.021 0.000 0.803 65 S HN 0.277 nan 8.310 nan 0.000 0.504 66 V N 3.074 122.976 119.914 -0.020 0.000 2.427 66 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 66 V C 0.016 176.101 176.094 -0.015 0.000 1.034 66 V CA -0.895 61.395 62.300 -0.017 0.000 0.893 66 V CB 0.982 32.795 31.823 -0.017 0.000 0.982 66 V HN 0.399 nan 8.190 nan 0.000 0.452 67 N N 3.589 122.282 118.700 -0.013 0.000 2.394 67 N HA 0.394 5.134 4.740 -0.000 0.000 0.288 67 N C -0.343 175.160 175.510 -0.011 0.000 1.272 67 N CA 0.435 53.478 53.050 -0.011 0.000 1.004 67 N CB 0.086 38.567 38.487 -0.009 0.000 1.393 67 N HN 0.957 nan 8.380 nan 0.000 0.488 68 A N 1.910 124.723 122.820 -0.012 0.000 2.511 68 A HA 0.594 4.914 4.320 -0.000 0.000 0.292 68 A C 0.433 178.009 177.584 -0.013 0.000 1.045 68 A CA -0.325 51.705 52.037 -0.012 0.000 0.870 68 A CB 0.273 19.265 19.000 -0.013 0.000 1.361 68 A HN 0.505 nan 8.150 nan 0.000 0.396 69 A N 2.397 125.210 122.820 -0.011 0.000 1.872 69 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 69 A C 0.767 178.342 177.584 -0.015 0.000 1.187 69 A CA 1.316 53.346 52.037 -0.011 0.000 0.614 69 A CB -0.380 18.616 19.000 -0.006 0.000 0.826 69 A HN 0.833 nan 8.150 nan 0.000 0.442 70 N N 0.527 119.217 118.700 -0.016 0.000 2.422 70 N HA 0.426 5.166 4.740 -0.000 0.000 0.266 70 N C -0.877 174.619 175.510 -0.025 0.000 1.007 70 N CA -0.168 52.868 53.050 -0.023 0.000 0.941 70 N CB 0.985 39.458 38.487 -0.023 0.000 1.115 70 N HN 0.452 nan 8.380 nan 0.000 0.492 71 Q N 0.784 120.566 119.800 -0.030 0.000 2.458 71 Q HA 0.516 4.856 4.340 -0.000 0.000 0.282 71 Q C -0.972 175.011 176.000 -0.029 0.000 1.106 71 Q CA -1.038 54.750 55.803 -0.025 0.000 0.814 71 Q CB 2.641 31.365 28.738 -0.022 0.000 1.425 71 Q HN 0.266 nan 8.270 nan 0.000 0.437 72 V N 1.546 121.449 119.914 -0.017 0.000 2.465 72 V HA 0.352 4.472 4.120 -0.000 0.000 0.279 72 V C -0.349 175.747 176.094 0.003 0.000 1.045 72 V CA -0.467 61.826 62.300 -0.012 0.000 0.938 72 V CB 1.409 33.231 31.823 -0.001 0.000 0.986 72 V HN 0.458 nan 8.190 nan 0.000 0.467 73 V N 4.112 124.030 119.914 0.007 0.000 2.628 73 V HA 0.423 4.543 4.120 -0.000 0.000 0.306 73 V C 0.711 176.846 176.094 0.069 0.000 1.045 73 V CA 0.247 62.570 62.300 0.037 0.000 0.905 73 V CB 2.003 33.843 31.823 0.029 0.000 0.997 73 V HN 1.025 nan 8.190 nan 0.000 0.436 74 S N 2.975 118.749 115.700 0.124 0.000 2.591 74 S HA 0.192 4.662 4.470 -0.000 0.000 0.235 74 S C 0.632 175.262 174.600 0.050 0.000 1.074 74 S CA 0.548 58.846 58.200 0.163 0.000 0.925 74 S CB 0.537 63.944 63.200 0.345 0.000 0.818 74 S HN 1.371 nan 8.310 nan 0.000 0.535 75 V N 1.352 121.247 119.914 -0.031 0.000 3.673 75 V HA 0.167 4.287 4.120 -0.000 0.000 0.512 75 V C -0.052 175.710 176.094 -0.553 0.000 0.682 75 V CA 0.652 62.796 62.300 -0.260 0.000 2.054 75 V CB -0.876 30.899 31.823 -0.080 0.000 2.469 75 V HN 1.123 nan 8.190 nan 0.000 0.511 76 G N 4.675 113.026 108.800 -0.749 0.000 2.719 76 G HA2 1.060 5.020 3.960 -0.000 0.000 0.298 76 G HA3 1.060 5.020 3.960 -0.000 0.000 0.298 76 G C -0.600 174.042 174.900 -0.430 0.000 1.433 76 G CA -0.149 44.589 45.100 -0.604 0.000 1.034 76 G HN 2.232 nan 8.290 nan 0.000 0.517 77 A N 1.553 124.139 122.820 -0.389 0.000 2.612 77 A HA 0.784 5.104 4.320 -0.000 0.000 0.293 77 A C -2.125 175.316 177.584 -0.239 0.000 1.075 77 A CA -0.606 51.236 52.037 -0.325 0.000 0.680 77 A CB 2.436 21.138 19.000 -0.497 0.000 1.279 77 A HN 0.627 nan 8.150 nan 0.000 0.411 78 D N 1.228 121.555 120.400 -0.122 0.000 2.479 78 D HA 0.530 5.170 4.640 -0.000 0.000 0.246 78 D C -0.973 175.365 176.300 0.063 0.000 1.336 78 D CA -0.017 53.959 54.000 -0.040 0.000 0.967 78 D CB 0.770 41.539 40.800 -0.052 0.000 1.275 78 D HN 0.727 nan 8.370 nan 0.000 0.577 79 I N -0.013 120.678 120.570 0.202 0.000 2.545 79 I HA 0.924 5.094 4.170 -0.000 0.000 0.292 79 I C -0.879 175.413 176.117 0.293 0.000 1.040 79 I CA -1.248 60.191 61.300 0.232 0.000 1.068 79 I CB 2.231 40.395 38.000 0.273 0.000 1.251 79 I HN 0.318 nan 8.210 nan 0.000 0.424 80 A N 5.424 128.347 122.820 0.173 0.000 2.343 80 A HA 0.800 5.120 4.320 -0.000 0.000 0.308 80 A C -1.388 176.191 177.584 -0.008 0.000 1.092 80 A CA -0.340 51.792 52.037 0.157 0.000 0.751 80 A CB 0.790 19.927 19.000 0.228 0.000 1.203 80 A HN 0.618 nan 8.150 nan 0.000 0.452 81 F N 0.990 120.995 119.950 0.092 0.000 2.425 81 F HA 0.294 4.821 4.527 -0.000 0.000 0.331 81 F C 1.215 177.016 175.800 0.002 0.000 1.085 81 F CA -0.251 57.798 58.000 0.081 0.000 1.028 81 F CB 1.545 40.635 39.000 0.150 0.000 1.177 81 F HN 0.690 nan 8.300 nan 0.000 0.487 82 D N 1.290 121.819 120.400 0.216 0.000 2.178 82 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 82 D C 0.472 176.827 176.300 0.091 0.000 0.980 82 D CA 0.977 55.040 54.000 0.105 0.000 0.842 82 D CB 0.231 41.082 40.800 0.084 0.000 0.948 82 D HN 0.434 nan 8.370 nan 0.000 0.472 83 A N 0.099 122.999 122.820 0.133 0.000 2.386 83 A HA 0.337 4.657 4.320 -0.000 0.000 0.308 83 A C -0.894 176.739 177.584 0.082 0.000 1.128 83 A CA -0.644 51.441 52.037 0.079 0.000 0.789 83 A CB 1.816 20.849 19.000 0.055 0.000 1.325 83 A HN -0.147 nan 8.150 nan 0.000 0.437 84 D N 1.111 121.539 120.400 0.047 0.000 2.365 84 D HA 0.407 5.047 4.640 -0.000 0.000 0.237 84 D C -1.860 174.430 176.300 -0.017 0.000 1.190 84 D CA -1.505 52.523 54.000 0.047 0.000 0.867 84 D CB 1.083 41.905 40.800 0.037 0.000 1.050 84 D HN 0.112 nan 8.370 nan 0.000 0.491 85 P HA 0.124 nan 4.420 nan 0.000 0.251 85 P C -0.622 176.590 177.300 -0.146 0.000 1.223 85 P CA -0.038 62.945 63.100 -0.195 0.000 0.796 85 P CB 0.200 31.609 31.700 -0.485 0.000 1.068 86 K N -0.343 120.016 120.400 -0.069 0.000 3.419 86 K HA -0.178 4.142 4.320 -0.000 0.000 0.272 86 K C -0.345 176.178 176.600 -0.127 0.000 0.973 86 K CA 0.218 56.419 56.287 -0.144 0.000 0.749 86 K CB -2.177 30.254 32.500 -0.114 0.000 1.403 86 K HN 0.333 nan 8.250 nan 0.000 0.456 87 F N -0.415 119.416 119.950 -0.197 0.000 2.523 87 F HA 0.786 5.313 4.527 -0.000 0.000 0.329 87 F C 0.141 175.940 175.800 -0.000 0.000 1.061 87 F CA -1.824 56.079 58.000 -0.162 0.000 0.967 87 F CB 0.834 39.684 39.000 -0.251 0.000 1.218 87 F HN -0.023 nan 8.300 nan 0.000 0.480 88 F N 0.749 120.764 119.950 0.108 0.000 2.470 88 F HA 0.965 5.492 4.527 -0.000 0.000 0.329 88 F C -0.606 175.303 175.800 0.181 0.000 1.072 88 F CA -1.358 56.661 58.000 0.032 0.000 0.989 88 F CB 0.935 39.926 39.000 -0.014 0.000 1.193 88 F HN 0.830 nan 8.300 nan 0.000 0.481 89 A N 1.230 124.186 122.820 0.226 0.000 2.387 89 A HA 0.950 5.270 4.320 -0.000 0.000 0.303 89 A C -0.819 176.932 177.584 0.279 0.000 1.145 89 A CA -0.171 51.893 52.037 0.044 0.000 0.801 89 A CB 1.029 19.989 19.000 -0.067 0.000 1.342 89 A HN 1.926 nan 8.150 nan 0.000 0.440 90 C N -0.830 118.587 119.300 0.193 0.000 3.197 90 C HA 0.596 5.056 4.460 -0.000 0.000 0.343 90 C C -1.335 173.834 174.990 0.298 0.000 1.291 90 C CA -0.916 58.286 59.018 0.307 0.000 1.191 90 C CB -0.188 27.751 27.740 0.331 0.000 1.444 90 C HN 0.984 nan 8.230 nan 0.000 0.468 91 L N 2.209 123.646 121.223 0.358 0.000 2.334 91 L HA 0.800 5.140 4.340 -0.000 0.000 0.277 91 L C -0.007 177.073 176.870 0.350 0.000 1.075 91 L CA -0.241 54.827 54.840 0.379 0.000 0.804 91 L CB 1.796 44.094 42.059 0.400 0.000 1.174 91 L HN 0.860 nan 8.230 nan 0.000 0.438 92 V N 1.909 122.019 119.914 0.327 0.000 2.864 92 V HA 0.654 4.774 4.120 -0.000 0.000 0.314 92 V C -0.416 175.879 176.094 0.334 0.000 1.073 92 V CA -1.027 61.469 62.300 0.327 0.000 0.956 92 V CB 1.977 34.038 31.823 0.396 0.000 1.023 92 V HN 0.832 nan 8.190 nan 0.000 0.435 93 R N 2.600 123.298 120.500 0.330 0.000 2.507 93 R HA 0.568 4.908 4.340 -0.000 0.000 0.298 93 R C -2.064 174.397 176.300 0.268 0.000 1.087 93 R CA -0.343 55.901 56.100 0.239 0.000 0.917 93 R CB 1.539 32.048 30.300 0.348 0.000 1.173 93 R HN 0.882 nan 8.270 nan 0.000 0.472 94 F N 1.388 121.488 119.950 0.250 0.000 2.576 94 F HA 0.576 5.103 4.527 -0.000 0.000 0.313 94 F C -0.691 175.265 175.800 0.260 0.000 1.078 94 F CA -1.094 57.046 58.000 0.233 0.000 0.921 94 F CB 1.355 40.478 39.000 0.204 0.000 1.232 94 F HN 0.363 nan 8.300 nan 0.000 0.459 95 E N 1.138 121.573 120.200 0.392 0.000 2.235 95 E HA 0.719 5.069 4.350 -0.000 0.000 0.265 95 E C -1.305 175.545 176.600 0.416 0.000 0.940 95 E CA -1.157 55.449 56.400 0.342 0.000 0.819 95 E CB 2.147 31.957 29.700 0.183 0.000 1.206 95 E HN 0.704 nan 8.360 nan 0.000 0.409 96 S N 0.036 115.984 115.700 0.412 0.000 2.547 96 S HA 0.207 4.677 4.470 -0.000 0.000 0.270 96 S C -0.386 174.373 174.600 0.265 0.000 1.150 96 S CA -0.298 58.089 58.200 0.312 0.000 0.850 96 S CB 1.441 64.816 63.200 0.292 0.000 1.118 96 S HN 0.598 nan 8.310 nan 0.000 0.461 97 S N 1.626 117.430 115.700 0.173 0.000 2.660 97 S HA 0.484 4.954 4.470 -0.000 0.000 0.227 97 S C 0.382 175.059 174.600 0.129 0.000 0.948 97 S CA -0.117 58.163 58.200 0.133 0.000 0.948 97 S CB -0.312 62.943 63.200 0.092 0.000 0.779 97 S HN 0.709 nan 8.310 nan 0.000 0.487 98 S N -0.128 115.667 115.700 0.160 0.000 2.587 98 S HA 0.450 4.920 4.470 -0.000 0.000 0.269 98 S C -0.904 173.780 174.600 0.140 0.000 1.154 98 S CA -0.685 57.591 58.200 0.126 0.000 0.824 98 S CB 1.362 64.608 63.200 0.078 0.000 1.118 98 S HN 0.182 nan 8.310 nan 0.000 0.462 99 V N 4.940 124.921 119.914 0.112 0.000 2.434 99 V HA 0.200 4.320 4.120 -0.000 0.000 0.281 99 V C -1.611 174.487 176.094 0.008 0.000 1.005 99 V CA -0.497 61.857 62.300 0.090 0.000 1.089 99 V CB -0.386 31.484 31.823 0.078 0.000 0.978 99 V HN 0.643 nan 8.190 nan 0.000 0.474 100 P HA 0.264 nan 4.420 nan 0.000 0.277 100 P C 0.351 177.597 177.300 -0.091 0.000 1.240 100 P CA -0.195 62.834 63.100 -0.118 0.000 0.798 100 P CB 1.503 33.084 31.700 -0.197 0.000 0.979 101 T N -3.131 111.364 114.554 -0.098 0.000 2.966 101 T HA 0.167 4.517 4.350 -0.000 0.000 0.254 101 T C 0.548 175.178 174.700 -0.118 0.000 0.961 101 T CA 0.176 62.229 62.100 -0.078 0.000 0.915 101 T CB -0.272 68.558 68.868 -0.064 0.000 1.186 101 T HN 0.618 nan 8.240 nan 0.000 0.505 102 T N 0.662 115.107 114.554 -0.182 0.000 2.916 102 T HA 0.656 5.006 4.350 -0.000 0.000 0.305 102 T C -0.918 173.533 174.700 -0.415 0.000 1.119 102 T CA -0.939 61.018 62.100 -0.238 0.000 1.008 102 T CB 1.833 70.594 68.868 -0.178 0.000 1.129 102 T HN 0.170 nan 8.240 nan 0.000 0.480 103 L N 4.814 125.737 121.223 -0.500 0.000 2.584 103 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 103 L C -1.781 174.796 176.870 -0.488 0.000 1.195 103 L CA -0.755 53.631 54.840 -0.756 0.000 0.920 103 L CB -0.125 41.591 42.059 -0.572 0.000 1.173 103 L HN 0.527 nan 8.230 nan 0.000 0.489 104 P HA 0.072 nan 4.420 nan 0.000 0.296 104 P C 0.447 177.745 177.300 -0.004 0.000 1.295 104 P CA -0.174 62.841 63.100 -0.141 0.000 0.754 104 P CB 0.397 32.080 31.700 -0.029 0.000 1.311 105 T N -0.985 113.618 114.554 0.081 0.000 2.777 105 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 105 T C 1.021 175.886 174.700 0.275 0.000 1.040 105 T CA 1.440 63.634 62.100 0.156 0.000 1.141 105 T CB -0.625 68.305 68.868 0.104 0.000 0.868 105 T HN 0.578 nan 8.240 nan 0.000 0.444 106 A N 1.484 124.448 122.820 0.240 0.000 2.249 106 A HA 0.653 4.973 4.320 -0.000 0.000 0.314 106 A C -0.782 177.005 177.584 0.337 0.000 1.290 106 A CA -0.784 51.380 52.037 0.213 0.000 0.893 106 A CB 0.019 19.096 19.000 0.129 0.000 1.165 106 A HN 0.510 nan 8.150 nan 0.000 0.530 107 Y N -0.239 120.118 120.300 0.095 0.000 2.655 107 Y HA 0.780 5.330 4.550 -0.000 0.000 0.336 107 Y C -1.197 174.730 175.900 0.046 0.000 1.154 107 Y CA -1.807 56.377 58.100 0.140 0.000 1.055 107 Y CB 1.016 39.584 38.460 0.179 0.000 1.295 107 Y HN 0.450 nan 8.280 nan 0.000 0.465 108 D N 0.606 121.017 120.400 0.018 0.000 2.527 108 D HA 0.586 5.226 4.640 -0.000 0.000 0.233 108 D C -1.428 174.661 176.300 -0.351 0.000 1.063 108 D CA -0.554 53.292 54.000 -0.257 0.000 0.880 108 D CB 3.271 43.941 40.800 -0.216 0.000 1.457 108 D HN 0.474 nan 8.370 nan 0.000 0.475 109 V N 1.610 121.189 119.914 -0.557 0.000 2.735 109 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 109 V C -1.629 174.087 176.094 -0.629 0.000 1.061 109 V CA -0.481 61.571 62.300 -0.413 0.000 0.913 109 V CB 1.698 33.448 31.823 -0.122 0.000 1.005 109 V HN 0.429 nan 8.190 nan 0.000 0.428 110 Y N 5.317 125.686 120.300 0.116 0.000 2.421 110 Y HA 0.551 5.101 4.550 -0.000 0.000 0.339 110 Y C -2.250 173.724 175.900 0.123 0.000 0.996 110 Y CA -2.728 55.429 58.100 0.095 0.000 1.046 110 Y CB 1.820 40.337 38.460 0.096 0.000 1.226 110 Y HN 0.451 nan 8.280 nan 0.000 0.445 111 P HA 0.187 nan 4.420 nan 0.000 0.271 111 P C -0.849 176.582 177.300 0.217 0.000 1.216 111 P CA 0.184 63.404 63.100 0.199 0.000 0.776 111 P CB 1.455 33.236 31.700 0.136 0.000 0.881 112 L N 2.585 123.955 121.223 0.244 0.000 2.333 112 L HA 0.407 4.747 4.340 -0.000 0.000 0.269 112 L C 1.142 178.133 176.870 0.202 0.000 1.010 112 L CA -0.689 54.289 54.840 0.231 0.000 0.818 112 L CB 1.896 44.142 42.059 0.311 0.000 1.306 112 L HN 0.425 nan 8.230 nan 0.000 0.430 113 N N 0.863 119.648 118.700 0.140 0.000 3.301 113 N HA 0.197 4.937 4.740 -0.000 0.000 0.289 113 N C -0.261 175.299 175.510 0.083 0.000 1.343 113 N CA -0.195 52.921 53.050 0.111 0.000 1.136 113 N CB 0.596 39.126 38.487 0.072 0.000 1.402 113 N HN 0.813 nan 8.380 nan 0.000 0.516 114 G N 0.952 109.831 108.800 0.132 0.000 2.583 114 G HA2 0.456 4.416 3.960 -0.000 0.000 0.280 114 G HA3 0.456 4.416 3.960 -0.000 0.000 0.280 114 G C -0.637 174.300 174.900 0.063 0.000 1.376 114 G CA -0.551 44.543 45.100 -0.011 0.000 1.043 114 G HN 0.495 nan 8.290 nan 0.000 0.538 115 R N -0.221 120.258 120.500 -0.035 0.000 2.574 115 R HA 0.380 4.719 4.340 -0.000 0.000 0.288 115 R C -1.503 174.910 176.300 0.188 0.000 1.004 115 R CA -0.750 55.410 56.100 0.100 0.000 0.895 115 R CB 1.191 31.518 30.300 0.045 0.000 1.191 115 R HN 0.598 nan 8.270 nan 0.000 0.444 116 H N 1.311 120.542 119.070 0.268 0.000 2.479 116 H HA 0.371 4.927 4.556 -0.000 0.000 0.335 116 H C -0.829 174.613 175.328 0.191 0.000 1.142 116 H CA -0.160 56.050 56.048 0.269 0.000 1.234 116 H CB 2.185 32.004 29.762 0.094 0.000 1.503 116 H HN 0.627 nan 8.280 nan 0.000 0.510 117 D N 1.686 122.315 120.400 0.382 0.000 2.351 117 D HA 0.196 4.836 4.640 -0.000 0.000 0.235 117 D C 0.807 177.309 176.300 0.337 0.000 1.331 117 D CA 0.394 54.577 54.000 0.305 0.000 0.959 117 D CB 0.589 41.554 40.800 0.275 0.000 1.432 117 D HN 0.937 nan 8.370 nan 0.000 0.544 118 G N 3.092 112.021 108.800 0.216 0.000 2.629 118 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.313 118 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.313 118 G C 1.026 176.054 174.900 0.213 0.000 1.217 118 G CA 0.475 45.674 45.100 0.166 0.000 0.994 118 G HN 0.720 nan 8.290 nan 0.000 0.549 119 G N -0.718 108.170 108.800 0.146 0.000 2.920 119 G HA2 0.408 4.368 3.960 -0.000 0.000 0.208 119 G HA3 0.408 4.368 3.960 -0.000 0.000 0.208 119 G C 0.478 175.566 174.900 0.314 0.000 1.159 119 G CA 0.938 46.166 45.100 0.215 0.000 0.784 119 G HN 0.539 nan 8.290 nan 0.000 0.535 120 Y N -1.542 119.002 120.300 0.406 0.000 2.458 120 Y HA 0.649 5.199 4.550 -0.000 0.000 0.322 120 Y C -0.657 175.544 175.900 0.502 0.000 1.259 120 Y CA -1.340 56.995 58.100 0.392 0.000 1.302 120 Y CB 1.313 39.918 38.460 0.242 0.000 1.314 120 Y HN 0.022 nan 8.280 nan 0.000 0.509 121 Y N 0.551 121.117 120.300 0.443 0.000 2.282 121 Y HA 0.377 4.927 4.550 -0.000 0.000 0.317 121 Y C -1.163 174.833 175.900 0.160 0.000 1.236 121 Y CA -1.156 57.094 58.100 0.250 0.000 1.134 121 Y CB 0.843 39.536 38.460 0.387 0.000 1.267 121 Y HN 0.661 nan 8.280 nan 0.000 0.410 122 T N 2.644 116.908 114.554 -0.484 0.000 2.907 122 T HA 0.891 5.241 4.350 -0.000 0.000 0.292 122 T C -1.416 172.891 174.700 -0.655 0.000 1.043 122 T CA -0.927 60.907 62.100 -0.443 0.000 1.003 122 T CB 1.819 70.557 68.868 -0.216 0.000 1.084 122 T HN 0.965 nan 8.240 nan 0.000 0.483 123 V N 0.320 119.943 119.914 -0.484 0.000 3.225 123 V HA 0.819 4.939 4.120 -0.000 0.000 0.293 123 V C -2.094 173.840 176.094 -0.266 0.000 1.405 123 V CA -0.834 61.242 62.300 -0.373 0.000 1.038 123 V CB 2.297 33.877 31.823 -0.405 0.000 1.123 123 V HN 1.239 nan 8.190 nan 0.000 0.447 124 K N 3.336 123.633 120.400 -0.172 0.000 2.664 124 K HA 0.519 4.839 4.320 -0.000 0.000 0.298 124 K C -2.089 174.478 176.600 -0.055 0.000 1.152 124 K CA -0.276 55.931 56.287 -0.133 0.000 1.038 124 K CB 0.995 33.445 32.500 -0.083 0.000 1.342 124 K HN 0.883 nan 8.250 nan 0.000 0.496 125 D N 1.662 122.042 120.400 -0.033 0.000 2.622 125 D HA 0.541 5.180 4.640 -0.000 0.000 0.255 125 D C -1.265 175.057 176.300 0.036 0.000 1.246 125 D CA -0.255 53.755 54.000 0.016 0.000 0.795 125 D CB 1.611 42.430 40.800 0.032 0.000 1.369 125 D HN 0.529 nan 8.370 nan 0.000 0.425 126 C N 0.031 119.359 119.300 0.047 0.000 2.971 126 C HA 0.994 5.454 4.460 -0.000 0.000 0.310 126 C C -0.765 174.244 174.990 0.031 0.000 1.285 126 C CA -0.733 58.314 59.018 0.049 0.000 1.593 126 C CB 0.883 28.654 27.740 0.051 0.000 2.076 126 C HN 0.390 nan 8.230 nan 0.000 0.472 127 V N 0.437 120.355 119.914 0.008 0.000 2.932 127 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 127 V C 0.018 176.053 176.094 -0.098 0.000 1.147 127 V CA -0.280 61.992 62.300 -0.046 0.000 0.951 127 V CB 1.942 33.722 31.823 -0.071 0.000 1.031 127 V HN 1.133 nan 8.190 nan 0.000 0.426 128 T N 3.181 117.661 114.554 -0.124 0.000 2.733 128 T HA 0.703 5.053 4.350 -0.000 0.000 0.294 128 T C -0.580 173.995 174.700 -0.209 0.000 0.956 128 T CA -0.374 61.653 62.100 -0.122 0.000 0.987 128 T CB 0.241 69.066 68.868 -0.071 0.000 0.920 128 T HN 0.393 nan 8.240 nan 0.000 0.470 129 I N 4.043 124.501 120.570 -0.187 0.000 2.493 129 I HA 0.309 4.479 4.170 -0.000 0.000 0.298 129 I C 0.093 176.163 176.117 -0.078 0.000 0.998 129 I CA -1.130 60.053 61.300 -0.195 0.000 1.137 129 I CB 1.767 39.689 38.000 -0.130 0.000 1.310 129 I HN 0.781 nan 8.210 nan 0.000 0.445 130 D N 5.611 125.991 120.400 -0.034 0.000 2.348 130 D HA 0.019 4.659 4.640 -0.000 0.000 0.259 130 D C 1.163 177.460 176.300 -0.006 0.000 1.296 130 D CA -0.316 53.678 54.000 -0.010 0.000 0.931 130 D CB 1.293 42.100 40.800 0.012 0.000 1.067 130 D HN 0.388 nan 8.370 nan 0.000 0.503 131 V N 0.403 120.305 119.914 -0.021 0.000 3.305 131 V HA 0.028 4.148 4.120 -0.000 0.000 0.269 131 V C 1.006 177.081 176.094 -0.032 0.000 1.157 131 V CA 0.150 62.432 62.300 -0.030 0.000 1.157 131 V CB -0.899 30.900 31.823 -0.040 0.000 0.772 131 V HN 0.393 nan 8.190 nan 0.000 0.498 132 L N 2.221 123.433 121.223 -0.018 0.000 2.375 132 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 132 L C -1.954 174.913 176.870 -0.006 0.000 1.107 132 L CA -1.911 52.919 54.840 -0.016 0.000 0.806 132 L CB 1.053 43.107 42.059 -0.009 0.000 1.146 132 L HN 0.077 nan 8.230 nan 0.000 0.447 133 P HA 0.075 nan 4.420 nan 0.000 0.267 133 P C -0.277 177.038 177.300 0.025 0.000 1.209 133 P CA -0.123 62.984 63.100 0.012 0.000 0.763 133 P CB 0.589 32.294 31.700 0.008 0.000 0.816 134 R N 1.244 121.768 120.500 0.040 0.000 2.280 134 R HA 0.071 4.411 4.340 -0.000 0.000 0.207 134 R C 0.233 176.558 176.300 0.042 0.000 1.043 134 R CA 0.791 56.916 56.100 0.042 0.000 1.006 134 R CB -0.028 30.304 30.300 0.053 0.000 0.885 134 R HN 0.486 nan 8.270 nan 0.000 0.467 135 T N 0.532 115.113 114.554 0.045 0.000 2.937 135 T HA 0.200 4.550 4.350 -0.000 0.000 0.297 135 T C -2.147 172.577 174.700 0.040 0.000 0.991 135 T CA -1.410 60.717 62.100 0.044 0.000 0.990 135 T CB 2.507 71.408 68.868 0.056 0.000 0.991 135 T HN -0.237 nan 8.240 nan 0.000 0.440 136 P HA -0.267 nan 4.420 nan 0.000 0.221 136 P C 1.681 178.999 177.300 0.030 0.000 1.107 136 P CA 1.851 64.967 63.100 0.027 0.000 0.986 136 P CB -0.038 31.677 31.700 0.025 0.000 0.774 137 G N -2.158 106.664 108.800 0.037 0.000 2.559 137 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 137 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 137 G C 0.737 175.668 174.900 0.051 0.000 1.126 137 G CA 0.205 45.329 45.100 0.041 0.000 0.778 137 G HN 0.307 nan 8.290 nan 0.000 0.543 138 N N 0.746 119.481 118.700 0.058 0.000 2.327 138 N HA 0.192 4.932 4.740 -0.000 0.000 0.257 138 N C -0.373 175.162 175.510 0.041 0.000 1.281 138 N CA -0.002 53.094 53.050 0.076 0.000 0.942 138 N CB 0.276 38.823 38.487 0.101 0.000 1.199 138 N HN 0.004 nan 8.380 nan 0.000 0.532 139 N N -0.757 117.970 118.700 0.045 0.000 2.240 139 N HA 0.355 5.095 4.740 -0.000 0.000 0.302 139 N C -1.293 174.133 175.510 -0.139 0.000 1.106 139 N CA -0.555 52.436 53.050 -0.099 0.000 0.778 139 N CB 2.476 40.864 38.487 -0.164 0.000 1.431 139 N HN 0.265 nan 8.380 nan 0.000 0.479 140 V N 1.832 121.589 119.914 -0.261 0.000 2.547 140 V HA 0.628 4.748 4.120 -0.000 0.000 0.299 140 V C -1.454 174.377 176.094 -0.438 0.000 1.040 140 V CA -0.257 61.927 62.300 -0.194 0.000 0.913 140 V CB 0.727 32.499 31.823 -0.084 0.000 0.992 140 V HN 0.541 nan 8.190 nan 0.000 0.449 141 Y N 3.484 123.583 120.300 -0.334 0.000 2.524 141 Y HA 0.802 5.352 4.550 -0.000 0.000 0.344 141 Y C -0.006 175.644 175.900 -0.416 0.000 1.012 141 Y CA -0.815 57.017 58.100 -0.447 0.000 1.068 141 Y CB 2.438 40.428 38.460 -0.784 0.000 1.249 141 Y HN 0.520 nan 8.280 nan 0.000 0.468 142 V N 1.131 121.004 119.914 -0.068 0.000 2.841 142 V HA 0.943 5.063 4.120 -0.000 0.000 0.310 142 V C -0.181 175.957 176.094 0.074 0.000 1.090 142 V CA -0.591 61.722 62.300 0.021 0.000 0.930 142 V CB 1.806 33.661 31.823 0.052 0.000 1.014 142 V HN 0.963 nan 8.190 nan 0.000 0.425 143 G N 1.884 110.782 108.800 0.164 0.000 2.649 143 G HA2 0.638 4.598 3.960 -0.000 0.000 0.290 143 G HA3 0.638 4.598 3.960 -0.000 0.000 0.290 143 G C -2.136 172.948 174.900 0.307 0.000 1.426 143 G CA -0.644 44.575 45.100 0.199 0.000 0.794 143 G HN 0.522 nan 8.290 nan 0.000 0.483 144 F N 1.071 121.117 119.950 0.160 0.000 2.415 144 F HA 0.822 5.349 4.527 -0.000 0.000 0.348 144 F C -0.045 175.848 175.800 0.155 0.000 1.119 144 F CA -1.214 56.893 58.000 0.178 0.000 1.069 144 F CB 1.684 40.796 39.000 0.186 0.000 1.124 144 F HN 0.417 nan 8.300 nan 0.000 0.472 145 M N 8.271 127.600 119.600 -0.451 0.000 2.395 145 M HA 0.638 5.118 4.480 -0.000 0.000 0.307 145 M C -1.745 174.145 176.300 -0.682 0.000 1.091 145 M CA -0.892 54.137 55.300 -0.452 0.000 0.919 145 M CB 1.742 34.287 32.600 -0.091 0.000 1.662 145 M HN 0.513 nan 8.290 nan 0.000 0.440 146 V N 2.093 121.595 119.914 -0.688 0.000 2.667 146 V HA 0.802 4.922 4.120 -0.000 0.000 0.308 146 V C -1.444 174.486 176.094 -0.274 0.000 1.048 146 V CA -0.425 61.581 62.300 -0.491 0.000 0.928 146 V CB 1.926 33.376 31.823 -0.622 0.000 1.004 146 V HN 0.966 nan 8.190 nan 0.000 0.444 147 W N 2.935 123.969 121.300 -0.443 0.000 3.372 147 W HA 0.777 5.437 4.660 -0.000 0.000 0.315 147 W C -0.815 175.562 176.519 -0.237 0.000 1.223 147 W CA 0.040 57.202 57.345 -0.305 0.000 1.202 147 W CB 2.062 31.157 29.460 -0.609 0.000 1.367 147 W HN 1.038 nan 8.180 nan 0.000 0.531 148 S N 2.497 118.293 115.700 0.160 0.000 2.680 148 S HA 0.285 4.755 4.470 -0.000 0.000 0.276 148 S C -1.730 172.773 174.600 -0.162 0.000 1.189 148 S CA -0.706 57.435 58.200 -0.098 0.000 0.909 148 S CB 0.910 63.725 63.200 -0.642 0.000 1.227 148 S HN 0.512 nan 8.310 nan 0.000 0.501 149 N N 0.853 119.418 118.700 -0.226 0.000 3.091 149 N HA 0.397 5.137 4.740 -0.000 0.000 0.255 149 N C -1.195 174.200 175.510 -0.192 0.000 1.204 149 N CA -0.325 52.661 53.050 -0.106 0.000 0.990 149 N CB -0.054 38.409 38.487 -0.040 0.000 1.260 149 N HN 0.314 nan 8.380 nan 0.000 0.502 150 F N 0.847 120.747 119.950 -0.084 0.000 2.553 150 F HA 0.073 4.600 4.527 -0.000 0.000 0.356 150 F C 1.342 177.093 175.800 -0.081 0.000 1.142 150 F CA 0.318 58.257 58.000 -0.101 0.000 1.322 150 F CB 0.849 39.776 39.000 -0.122 0.000 1.126 150 F HN 0.119 nan 8.300 nan 0.000 0.599 151 T N 2.001 116.626 114.554 0.118 0.000 2.885 151 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 151 T C -0.395 174.347 174.700 0.070 0.000 1.019 151 T CA -0.712 61.420 62.100 0.053 0.000 1.010 151 T CB 1.444 70.322 68.868 0.016 0.000 1.022 151 T HN 0.760 nan 8.240 nan 0.000 0.466 152 A N 2.371 125.207 122.820 0.027 0.000 2.567 152 A HA 0.522 4.842 4.320 -0.000 0.000 0.240 152 A C 0.683 178.283 177.584 0.027 0.000 1.053 152 A CA 0.442 52.484 52.037 0.008 0.000 0.755 152 A CB -0.211 18.779 19.000 -0.016 0.000 0.978 152 A HN 0.869 nan 8.150 nan 0.000 0.507 153 T N 1.594 116.167 114.554 0.033 0.000 2.658 153 T HA 0.537 4.887 4.350 -0.000 0.000 0.305 153 T C -1.096 173.639 174.700 0.058 0.000 1.551 153 T CA -0.674 61.466 62.100 0.067 0.000 0.985 153 T CB 0.687 69.631 68.868 0.127 0.000 1.731 153 T HN 0.766 nan 8.240 nan 0.000 0.486 154 K N -0.088 120.364 120.400 0.088 0.000 2.395 154 K HA 0.852 5.172 4.320 -0.000 0.000 0.245 154 K C -1.109 175.533 176.600 0.069 0.000 1.017 154 K CA -0.851 55.452 56.287 0.027 0.000 0.852 154 K CB 1.861 34.356 32.500 -0.008 0.000 1.311 154 K HN 0.926 nan 8.250 nan 0.000 0.452 155 C N -0.884 118.363 119.300 -0.089 0.000 3.170 155 C HA 0.703 5.163 4.460 -0.000 0.000 0.319 155 C C -1.090 173.871 174.990 -0.048 0.000 1.260 155 C CA -1.089 57.812 59.018 -0.196 0.000 1.374 155 C CB 1.408 28.703 27.740 -0.741 0.000 1.739 155 C HN 0.910 nan 8.230 nan 0.000 0.479 156 R N 0.836 121.385 120.500 0.083 0.000 2.888 156 R HA 0.922 5.262 4.340 -0.000 0.000 0.266 156 R C 0.158 176.614 176.300 0.260 0.000 1.020 156 R CA 0.392 56.635 56.100 0.239 0.000 0.963 156 R CB 2.185 32.568 30.300 0.138 0.000 1.197 156 R HN 1.903 nan 8.270 nan 0.000 0.481 157 G N 0.399 109.258 108.800 0.098 0.000 2.347 157 G HA2 0.166 4.126 3.960 -0.000 0.000 0.341 157 G HA3 0.166 4.126 3.960 -0.000 0.000 0.341 157 G C -1.788 172.773 174.900 -0.566 0.000 1.287 157 G CA -0.734 44.294 45.100 -0.120 0.000 0.984 157 G HN 0.614 nan 8.290 nan 0.000 0.526 158 L N -2.711 118.286 121.223 -0.376 0.000 2.376 158 L HA 0.994 5.334 4.340 -0.000 0.000 0.258 158 L C -0.784 175.948 176.870 -0.230 0.000 1.013 158 L CA -1.407 53.211 54.840 -0.369 0.000 0.822 158 L CB 2.188 44.147 42.059 -0.166 0.000 1.388 158 L HN 1.558 nan 8.230 nan 0.000 0.413 159 V N 0.847 120.674 119.914 -0.145 0.000 2.610 159 V HA 0.631 4.750 4.120 -0.000 0.000 0.298 159 V C -1.076 175.075 176.094 0.094 0.000 1.067 159 V CA 0.247 62.523 62.300 -0.040 0.000 0.894 159 V CB 1.926 33.826 31.823 0.128 0.000 1.015 159 V HN 1.043 nan 8.190 nan 0.000 0.432 160 S N 6.727 122.442 115.700 0.026 0.000 2.482 160 S HA 0.929 5.399 4.470 -0.000 0.000 0.303 160 S C -1.220 173.445 174.600 0.109 0.000 1.091 160 S CA -0.506 57.777 58.200 0.138 0.000 1.057 160 S CB 1.500 64.799 63.200 0.166 0.000 1.031 160 S HN 0.744 nan 8.310 nan 0.000 0.485 161 L N 3.973 125.315 121.223 0.198 0.000 2.333 161 L HA 0.682 5.022 4.340 -0.000 0.000 0.263 161 L C 0.081 177.086 176.870 0.224 0.000 1.014 161 L CA -0.460 54.485 54.840 0.175 0.000 0.820 161 L CB 2.005 44.111 42.059 0.079 0.000 1.352 161 L HN 0.826 nan 8.230 nan 0.000 0.421 162 N N 0.861 119.685 118.700 0.207 0.000 2.405 162 N HA 0.268 5.008 4.740 -0.000 0.000 0.274 162 N C -1.993 173.568 175.510 0.086 0.000 1.170 162 N CA -0.483 52.641 53.050 0.124 0.000 0.848 162 N CB 2.365 40.892 38.487 0.066 0.000 1.629 162 N HN 0.696 nan 8.380 nan 0.000 0.481 163 Q N 3.262 123.089 119.800 0.045 0.000 2.368 163 Q HA 0.274 4.614 4.340 -0.000 0.000 0.263 163 Q C -1.059 174.947 176.000 0.012 0.000 1.009 163 Q CA -0.623 55.194 55.803 0.023 0.000 0.818 163 Q CB 1.322 30.063 28.738 0.005 0.000 1.239 163 Q HN 0.400 nan 8.270 nan 0.000 0.464 164 V N 7.469 127.390 119.914 0.011 0.000 2.304 164 V HA -0.033 4.087 4.120 -0.000 0.000 0.239 164 V C 0.854 176.945 176.094 -0.005 0.000 1.201 164 V CA 0.821 63.122 62.300 0.003 0.000 1.254 164 V CB -0.493 31.333 31.823 0.005 0.000 1.335 164 V HN 0.854 nan 8.190 nan 0.000 0.491 165 I N 3.728 124.293 120.570 -0.008 0.000 4.082 165 I HA 0.258 4.428 4.170 -0.000 0.000 0.337 165 I C 0.638 176.747 176.117 -0.013 0.000 1.352 165 I CA 0.015 61.308 61.300 -0.012 0.000 1.097 165 I CB 0.245 38.236 38.000 -0.015 0.000 1.048 165 I HN 0.682 nan 8.210 nan 0.000 0.393 166 K N -0.194 120.198 120.400 -0.012 0.000 2.598 166 K HA 0.372 4.692 4.320 -0.000 0.000 0.271 166 K C -1.380 175.213 176.600 -0.012 0.000 0.947 166 K CA -0.834 55.445 56.287 -0.015 0.000 0.854 166 K CB 1.288 33.776 32.500 -0.020 0.000 1.401 166 K HN -0.188 nan 8.250 nan 0.000 0.415 167 E N 1.954 122.146 120.200 -0.012 0.000 2.283 167 E HA 0.397 4.747 4.350 -0.000 0.000 0.267 167 E C -0.329 176.266 176.600 -0.008 0.000 1.045 167 E CA -0.904 55.491 56.400 -0.007 0.000 0.884 167 E CB 1.638 31.334 29.700 -0.006 0.000 1.106 167 E HN 0.400 nan 8.360 nan 0.000 0.408 168 I N 2.644 123.218 120.570 0.006 0.000 2.607 168 I HA 0.259 4.429 4.170 -0.000 0.000 0.305 168 I C 0.275 176.406 176.117 0.023 0.000 0.995 168 I CA -0.926 60.385 61.300 0.019 0.000 1.148 168 I CB 1.193 39.234 38.000 0.067 0.000 1.323 168 I HN 0.346 nan 8.210 nan 0.000 0.461 169 I N 2.530 123.113 120.570 0.021 0.000 2.924 169 I HA 0.710 4.880 4.170 -0.000 0.000 0.316 169 I C -0.514 175.619 176.117 0.026 0.000 1.014 169 I CA -0.771 60.532 61.300 0.005 0.000 1.106 169 I CB 1.241 39.231 38.000 -0.017 0.000 1.311 169 I HN 0.738 nan 8.210 nan 0.000 0.502 170 C N 2.857 122.146 119.300 -0.018 0.000 3.090 170 C HA 0.523 4.983 4.460 -0.000 0.000 0.347 170 C C -0.306 174.629 174.990 -0.091 0.000 1.147 170 C CA -0.989 58.024 59.018 -0.008 0.000 1.305 170 C CB 0.386 28.155 27.740 0.049 0.000 1.692 170 C HN 0.942 nan 8.230 nan 0.000 0.506 171 L N 2.555 123.750 121.223 -0.046 0.000 2.660 171 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 171 L C 0.255 177.025 176.870 -0.166 0.000 1.194 171 L CA 1.517 56.315 54.840 -0.071 0.000 0.945 171 L CB -0.047 42.010 42.059 -0.004 0.000 1.212 171 L HN 0.810 nan 8.230 nan 0.000 0.490 172 Q N 7.089 126.727 119.800 -0.269 0.000 2.456 172 Q HA 0.269 4.609 4.340 -0.000 0.000 0.252 172 Q C -1.662 174.257 176.000 -0.136 0.000 1.042 172 Q CA -1.672 53.889 55.803 -0.403 0.000 0.766 172 Q CB 1.215 29.600 28.738 -0.589 0.000 1.196 172 Q HN 0.522 nan 8.270 nan 0.000 0.504 173 P HA -0.169 nan 4.420 nan 0.000 0.218 173 P C 0.384 177.693 177.300 0.015 0.000 1.146 173 P CA 0.848 63.958 63.100 0.016 0.000 0.813 173 P CB 0.306 32.045 31.700 0.064 0.000 0.778 174 L N -1.147 120.088 121.223 0.020 0.000 2.862 174 L HA 0.190 4.530 4.340 -0.000 0.000 0.240 174 L C 0.669 177.528 176.870 -0.017 0.000 1.283 174 L CA 0.789 55.642 54.840 0.022 0.000 1.117 174 L CB -1.466 40.627 42.059 0.057 0.000 1.444 174 L HN -0.100 nan 8.230 nan 0.000 0.456 175 K N 0.000 120.380 120.400 -0.033 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 175 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543