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 3i70_1_A DATA FIRST_RESID 2 DATA SEQUENCE cPERELQRRE EEANVVLTGT VEEIMNVDPV HHTYSCKVRV WRYLKGKDIV DATA SEQUENCE THEILLDGGN KVVIGGFGDP LIcDNQVSTG DTRIFFVNPA PQYMWPAHRN DATA SEQUENCE ELMLNSSLMR ITLRNLEEVE HCVEEHRK 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 2 c HA 0.000 nan 4.570 nan 0.000 0.325 2 c C 0.000 174.080 174.090 -0.016 0.000 1.270 2 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 2 c CB 0.000 42.506 42.510 -0.007 0.000 2.134 3 P HA 0.548 nan 4.420 nan 0.000 0.284 3 P C -0.917 176.362 177.300 -0.034 0.000 1.253 3 P CA 0.321 63.406 63.100 -0.024 0.000 0.800 3 P CB 1.343 33.030 31.700 -0.021 0.000 0.961 4 E N 1.591 121.765 120.200 -0.044 0.000 2.299 4 E HA 0.357 4.704 4.350 -0.004 0.000 0.265 4 E C -0.220 176.340 176.600 -0.067 0.000 0.911 4 E CA -0.893 55.470 56.400 -0.063 0.000 0.789 4 E CB 2.126 31.779 29.700 -0.078 0.000 1.246 4 E HN 0.309 nan 8.360 nan 0.000 0.427 5 R N 1.148 121.599 120.500 -0.083 0.000 2.615 5 R HA 0.116 4.454 4.340 -0.004 0.000 0.270 5 R C 0.015 176.262 176.300 -0.089 0.000 1.081 5 R CA -0.267 55.786 56.100 -0.078 0.000 1.154 5 R CB 0.093 30.345 30.300 -0.080 0.000 1.063 5 R HN 0.575 nan 8.270 nan 0.000 0.519 6 E N 1.800 121.959 120.200 -0.068 0.000 2.452 6 E HA -0.105 4.243 4.350 -0.004 0.000 0.261 6 E C 0.852 177.403 176.600 -0.080 0.000 0.987 6 E CA -0.331 56.032 56.400 -0.061 0.000 0.926 6 E CB 0.390 30.064 29.700 -0.042 0.000 0.934 6 E HN 0.347 nan 8.360 nan 0.000 0.452 7 L N 3.048 124.225 121.223 -0.076 0.000 2.103 7 L HA -0.325 4.013 4.340 -0.004 0.000 0.215 7 L C 2.422 179.263 176.870 -0.049 0.000 1.080 7 L CA 2.374 57.168 54.840 -0.078 0.000 0.764 7 L CB -0.677 41.369 42.059 -0.022 0.000 0.890 7 L HN 0.875 nan 8.230 nan 0.000 0.435 8 Q N -0.819 118.955 119.800 -0.042 0.000 2.119 8 Q HA -0.253 4.084 4.340 -0.004 0.000 0.201 8 Q C 2.467 178.421 176.000 -0.076 0.000 0.972 8 Q CA 1.703 57.476 55.803 -0.050 0.000 0.847 8 Q CB -0.141 28.569 28.738 -0.047 0.000 0.903 8 Q HN 0.586 nan 8.270 nan 0.000 0.433 9 R N -0.162 120.294 120.500 -0.073 0.000 2.115 9 R HA -0.049 4.289 4.340 -0.004 0.000 0.226 9 R C 2.134 178.389 176.300 -0.075 0.000 1.100 9 R CA 0.883 56.938 56.100 -0.076 0.000 0.980 9 R CB 0.119 30.382 30.300 -0.063 0.000 0.875 9 R HN 0.189 nan 8.270 nan 0.000 0.445 10 R N 0.150 120.593 120.500 -0.095 0.000 2.092 10 R HA -0.094 4.243 4.340 -0.004 0.000 0.231 10 R C 2.182 178.508 176.300 0.042 0.000 1.119 10 R CA 1.175 57.203 56.100 -0.121 0.000 0.970 10 R CB -0.246 29.840 30.300 -0.355 0.000 0.864 10 R HN 0.233 nan 8.270 nan 0.000 0.440 11 E N 1.087 121.337 120.200 0.083 0.000 2.150 11 E HA -0.178 4.169 4.350 -0.004 0.000 0.193 11 E C 1.524 178.127 176.600 0.006 0.000 0.985 11 E CA 1.103 57.603 56.400 0.166 0.000 0.814 11 E CB 0.264 30.030 29.700 0.109 0.000 0.752 11 E HN 0.240 nan 8.360 nan 0.000 0.466 12 E N 0.860 120.987 120.200 -0.121 0.000 2.031 12 E HA -0.152 4.195 4.350 -0.004 0.000 0.193 12 E C 1.387 177.955 176.600 -0.054 0.000 0.994 12 E CA 0.919 57.195 56.400 -0.206 0.000 0.800 12 E CB -0.273 29.306 29.700 -0.202 0.000 0.752 12 E HN 0.422 nan 8.360 nan 0.000 0.447 13 E N 0.300 120.490 120.200 -0.015 0.000 2.335 13 E HA 0.237 4.585 4.350 -0.004 0.000 0.191 13 E C -0.334 176.300 176.600 0.056 0.000 1.150 13 E CA -0.176 56.234 56.400 0.016 0.000 1.001 13 E CB 0.255 29.956 29.700 0.001 0.000 1.127 13 E HN 0.043 nan 8.360 nan 0.000 0.462 14 A N 1.127 123.999 122.820 0.087 0.000 2.414 14 A HA 0.288 4.605 4.320 -0.004 0.000 0.286 14 A C 0.000 177.639 177.584 0.092 0.000 1.073 14 A CA -0.809 51.300 52.037 0.119 0.000 0.727 14 A CB 0.770 19.916 19.000 0.242 0.000 1.215 14 A HN 0.037 nan 8.150 nan 0.000 0.430 15 N N 0.466 119.208 118.700 0.071 0.000 2.398 15 N HA 0.099 4.837 4.740 -0.004 0.000 0.188 15 N C -0.320 175.217 175.510 0.045 0.000 1.122 15 N CA 0.813 53.900 53.050 0.061 0.000 0.866 15 N CB 0.879 39.398 38.487 0.053 0.000 0.970 15 N HN 0.412 nan 8.380 nan 0.000 0.462 16 V N 1.027 120.965 119.914 0.041 0.000 2.668 16 V HA 0.361 4.478 4.120 -0.004 0.000 0.304 16 V C -0.594 175.485 176.094 -0.026 0.000 1.071 16 V CA -0.786 61.534 62.300 0.032 0.000 0.894 16 V CB 2.718 34.576 31.823 0.058 0.000 1.008 16 V HN -0.321 nan 8.190 nan 0.000 0.425 17 V N 6.139 126.011 119.914 -0.071 0.000 2.525 17 V HA 0.698 4.816 4.120 -0.004 0.000 0.299 17 V C -0.576 175.452 176.094 -0.110 0.000 1.034 17 V CA -0.457 61.695 62.300 -0.248 0.000 0.863 17 V CB 1.552 33.100 31.823 -0.459 0.000 0.999 17 V HN 0.821 nan 8.190 nan 0.000 0.423 18 L N 2.712 123.891 121.223 -0.074 0.000 2.322 18 L HA 1.093 5.430 4.340 -0.004 0.000 0.252 18 L C -0.122 176.794 176.870 0.077 0.000 1.055 18 L CA -0.520 54.271 54.840 -0.081 0.000 0.849 18 L CB 2.287 44.204 42.059 -0.236 0.000 1.446 18 L HN 0.618 nan 8.230 nan 0.000 0.416 19 T N -2.191 112.404 114.554 0.068 0.000 2.863 19 T HA 0.983 5.331 4.350 -0.004 0.000 0.285 19 T C -0.130 174.723 174.700 0.255 0.000 1.009 19 T CA -0.122 62.119 62.100 0.235 0.000 0.989 19 T CB 1.434 70.467 68.868 0.274 0.000 1.004 19 T HN 1.455 nan 8.240 nan 0.000 0.455 20 G N 0.681 109.709 108.800 0.378 0.000 2.441 20 G HA2 0.555 4.512 3.960 -0.004 0.000 0.294 20 G HA3 0.555 4.512 3.960 -0.004 0.000 0.294 20 G C -1.342 173.731 174.900 0.289 0.000 1.393 20 G CA -0.845 44.413 45.100 0.263 0.000 0.796 20 G HN 0.835 nan 8.290 nan 0.000 0.494 21 T N 0.295 114.940 114.554 0.152 0.000 2.823 21 T HA 0.524 4.871 4.350 -0.004 0.000 0.279 21 T C -0.048 174.704 174.700 0.087 0.000 0.998 21 T CA -0.397 61.774 62.100 0.117 0.000 0.994 21 T CB 1.882 70.782 68.868 0.054 0.000 0.960 21 T HN 0.517 nan 8.240 nan 0.000 0.448 22 V N 3.963 123.937 119.914 0.101 0.000 2.405 22 V HA 0.104 4.222 4.120 -0.004 0.000 0.264 22 V C 1.263 177.362 176.094 0.009 0.000 1.048 22 V CA 0.243 62.569 62.300 0.042 0.000 0.966 22 V CB 0.291 32.133 31.823 0.032 0.000 1.015 22 V HN 0.938 nan 8.190 nan 0.000 0.477 23 E N 3.254 123.450 120.200 -0.006 0.000 2.190 23 E HA 0.081 4.429 4.350 -0.004 0.000 0.191 23 E C 0.694 177.286 176.600 -0.012 0.000 0.978 23 E CA 0.409 56.805 56.400 -0.007 0.000 0.839 23 E CB 0.762 30.458 29.700 -0.008 0.000 0.787 23 E HN 0.802 nan 8.360 nan 0.000 0.473 24 E N 0.259 120.449 120.200 -0.017 0.000 2.375 24 E HA 0.227 4.575 4.350 -0.004 0.000 0.280 24 E C -1.619 174.973 176.600 -0.014 0.000 0.972 24 E CA -0.622 55.769 56.400 -0.015 0.000 0.782 24 E CB 1.339 31.033 29.700 -0.010 0.000 1.229 24 E HN -0.146 nan 8.360 nan 0.000 0.439 25 I N 4.145 124.708 120.570 -0.011 0.000 2.371 25 I HA 0.174 4.341 4.170 -0.004 0.000 0.290 25 I C 0.623 176.759 176.117 0.032 0.000 1.028 25 I CA -0.089 61.219 61.300 0.013 0.000 1.345 25 I CB 0.809 38.794 38.000 -0.025 0.000 1.407 25 I HN 0.543 nan 8.210 nan 0.000 0.501 26 M N 3.556 123.203 119.600 0.078 0.000 2.082 26 M HA 0.299 4.776 4.480 -0.004 0.000 0.218 26 M C 0.549 176.902 176.300 0.088 0.000 1.175 26 M CA -0.466 54.878 55.300 0.073 0.000 0.985 26 M CB -0.035 32.617 32.600 0.087 0.000 1.250 26 M HN 0.465 nan 8.290 nan 0.000 0.547 27 N N -0.755 117.990 118.700 0.076 0.000 2.288 27 N HA 0.267 5.005 4.740 -0.004 0.000 0.237 27 N C -0.854 174.733 175.510 0.127 0.000 1.311 27 N CA -0.485 52.608 53.050 0.071 0.000 0.909 27 N CB 0.762 39.275 38.487 0.043 0.000 1.167 27 N HN 0.178 nan 8.380 nan 0.000 0.476 28 V N 0.283 120.258 119.914 0.102 0.000 2.837 28 V HA 0.120 4.238 4.120 -0.004 0.000 0.310 28 V C -0.215 175.954 176.094 0.124 0.000 1.059 28 V CA -0.355 62.028 62.300 0.139 0.000 1.004 28 V CB 1.650 33.517 31.823 0.074 0.000 1.045 28 V HN 0.640 nan 8.190 nan 0.000 0.465 29 D N 3.946 124.446 120.400 0.168 0.000 2.479 29 D HA 0.308 4.946 4.640 -0.004 0.000 0.247 29 D C -1.249 175.096 176.300 0.076 0.000 1.119 29 D CA -2.181 51.923 54.000 0.174 0.000 0.922 29 D CB 1.595 42.605 40.800 0.350 0.000 1.014 29 D HN 0.198 nan 8.370 nan 0.000 0.510 30 P HA -0.212 nan 4.420 nan 0.000 0.217 30 P C 1.510 178.688 177.300 -0.204 0.000 1.151 30 P CA 0.711 63.708 63.100 -0.171 0.000 0.849 30 P CB 0.486 32.132 31.700 -0.090 0.000 0.787 31 V N 0.142 120.035 119.914 -0.035 0.000 2.261 31 V HA -0.198 3.919 4.120 -0.004 0.000 0.246 31 V C 2.149 178.203 176.094 -0.067 0.000 1.047 31 V CA 2.259 64.522 62.300 -0.061 0.000 1.015 31 V CB -1.778 29.997 31.823 -0.081 0.000 0.642 31 V HN 0.195 nan 8.190 nan 0.000 0.446 32 H N -2.092 117.090 119.070 0.186 0.000 2.551 32 H HA 0.267 4.820 4.556 -0.005 0.000 0.271 32 H C 0.139 175.662 175.328 0.325 0.000 0.984 32 H CA -0.233 55.962 56.048 0.245 0.000 1.164 32 H CB -0.235 29.635 29.762 0.180 0.000 1.437 32 H HN 0.566 nan 8.280 nan 0.000 0.550 33 H N -0.208 118.973 119.070 0.186 0.000 2.702 33 H HA -0.144 4.410 4.556 -0.003 0.000 0.328 33 H C -0.470 174.979 175.328 0.202 0.000 1.111 33 H CA 0.965 57.111 56.048 0.164 0.000 1.109 33 H CB -1.681 28.151 29.762 0.117 0.000 1.606 33 H HN 0.303 nan 8.280 nan 0.000 0.399 34 T N 0.221 114.947 114.554 0.286 0.000 2.821 34 T HA 0.580 4.927 4.350 -0.004 0.000 0.306 34 T C -1.089 173.816 174.700 0.341 0.000 1.313 34 T CA -0.635 61.624 62.100 0.265 0.000 1.012 34 T CB 1.735 70.688 68.868 0.142 0.000 1.298 34 T HN 0.402 nan 8.240 nan 0.000 0.502 35 Y N -1.313 119.105 120.300 0.197 0.000 2.638 35 Y HA 0.893 5.440 4.550 -0.006 0.000 0.339 35 Y C -0.518 175.553 175.900 0.284 0.000 1.084 35 Y CA -1.043 57.173 58.100 0.192 0.000 1.068 35 Y CB 1.119 39.658 38.460 0.131 0.000 1.294 35 Y HN 0.487 nan 8.280 nan 0.000 0.480 36 S N 0.070 115.972 115.700 0.336 0.000 2.648 36 S HA 0.820 5.288 4.470 -0.004 0.000 0.305 36 S C -1.326 173.397 174.600 0.205 0.000 1.094 36 S CA -0.559 57.802 58.200 0.269 0.000 0.983 36 S CB 1.656 64.972 63.200 0.192 0.000 1.101 36 S HN 0.814 nan 8.310 nan 0.000 0.514 37 C N 1.174 120.557 119.300 0.140 0.000 3.086 37 C HA 0.565 5.022 4.460 -0.004 0.000 0.311 37 C C -0.321 174.676 174.990 0.011 0.000 1.260 37 C CA -1.074 57.953 59.018 0.016 0.000 1.426 37 C CB 1.663 29.297 27.740 -0.176 0.000 1.826 37 C HN 0.923 nan 8.230 nan 0.000 0.474 38 K N 1.424 121.816 120.400 -0.013 0.000 2.201 38 K HA 0.718 5.035 4.320 -0.004 0.000 0.278 38 K C -1.235 175.335 176.600 -0.050 0.000 1.027 38 K CA -0.149 56.122 56.287 -0.026 0.000 0.909 38 K CB 0.780 33.270 32.500 -0.017 0.000 1.062 38 K HN 0.549 nan 8.250 nan 0.000 0.465 39 V N 4.649 124.514 119.914 -0.081 0.000 2.588 39 V HA 0.345 4.463 4.120 -0.004 0.000 0.304 39 V C -0.456 175.588 176.094 -0.083 0.000 1.042 39 V CA -0.937 61.295 62.300 -0.113 0.000 0.877 39 V CB 1.663 33.312 31.823 -0.289 0.000 0.996 39 V HN 0.753 nan 8.190 nan 0.000 0.425 40 R N 3.606 124.084 120.500 -0.037 0.000 2.205 40 R HA 0.522 4.860 4.340 -0.004 0.000 0.342 40 R C -0.867 175.432 176.300 -0.002 0.000 1.058 40 R CA -0.325 55.769 56.100 -0.010 0.000 0.904 40 R CB 0.996 31.307 30.300 0.018 0.000 1.089 40 R HN 0.579 nan 8.270 nan 0.000 0.471 41 V N 6.133 126.020 119.914 -0.045 0.000 2.637 41 V HA -0.050 4.068 4.120 -0.004 0.000 0.296 41 V C 0.548 176.653 176.094 0.018 0.000 1.046 41 V CA 0.075 62.319 62.300 -0.094 0.000 1.066 41 V CB 1.024 32.685 31.823 -0.271 0.000 0.968 41 V HN 0.891 nan 8.190 nan 0.000 0.483 42 W N 5.661 126.879 121.300 -0.138 0.000 2.848 42 W HA 0.304 4.960 4.660 -0.006 0.000 0.288 42 W C 0.916 177.372 176.519 -0.104 0.000 1.060 42 W CA 0.267 57.563 57.345 -0.082 0.000 1.712 42 W CB 0.293 29.727 29.460 -0.042 0.000 1.155 42 W HN 0.381 nan 8.180 nan 0.000 0.540 43 R N -0.693 119.574 120.500 -0.388 0.000 2.740 43 R HA 0.268 4.606 4.340 -0.004 0.000 0.273 43 R C -1.951 174.125 176.300 -0.374 0.000 0.998 43 R CA -0.924 54.857 56.100 -0.531 0.000 0.900 43 R CB 1.984 31.763 30.300 -0.868 0.000 1.223 43 R HN -0.195 nan 8.270 nan 0.000 0.466 44 Y N 1.920 122.117 120.300 -0.171 0.000 2.320 44 Y HA 0.240 4.787 4.550 -0.005 0.000 0.334 44 Y C 1.233 177.069 175.900 -0.107 0.000 1.055 44 Y CA -0.395 57.638 58.100 -0.111 0.000 1.143 44 Y CB 1.059 39.456 38.460 -0.105 0.000 1.193 44 Y HN 0.389 nan 8.280 nan 0.000 0.477 45 L N 2.480 123.722 121.223 0.032 0.000 2.554 45 L HA 0.249 4.587 4.340 -0.004 0.000 0.225 45 L C 0.304 177.180 176.870 0.010 0.000 1.104 45 L CA 0.377 55.215 54.840 -0.002 0.000 0.866 45 L CB 0.270 42.303 42.059 -0.044 0.000 1.047 45 L HN 0.532 nan 8.230 nan 0.000 0.468 46 K N -0.871 119.552 120.400 0.038 0.000 2.636 46 K HA 0.331 4.648 4.320 -0.004 0.000 0.268 46 K C -0.032 176.589 176.600 0.035 0.000 0.958 46 K CA 0.199 56.501 56.287 0.025 0.000 0.875 46 K CB 1.340 33.846 32.500 0.010 0.000 1.382 46 K HN -0.037 nan 8.250 nan 0.000 0.405 47 G N 3.303 112.100 108.800 -0.006 0.000 2.143 47 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.248 47 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.248 47 G C 0.606 175.418 174.900 -0.146 0.000 0.991 47 G CA 0.869 45.946 45.100 -0.037 0.000 0.689 47 G HN 0.748 nan 8.290 nan 0.000 0.522 48 K N 0.705 120.953 120.400 -0.253 0.000 2.032 48 K HA -0.209 4.108 4.320 -0.004 0.000 0.209 48 K C 2.444 178.748 176.600 -0.494 0.000 1.048 48 K CA 2.214 58.117 56.287 -0.640 0.000 0.927 48 K CB -0.273 31.870 32.500 -0.596 0.000 0.712 48 K HN 0.474 nan 8.250 nan 0.000 0.441 49 D N 1.005 121.209 120.400 -0.325 0.000 2.133 49 D HA -0.240 4.397 4.640 -0.004 0.000 0.195 49 D C 2.049 178.130 176.300 -0.365 0.000 0.997 49 D CA 1.482 55.273 54.000 -0.349 0.000 0.840 49 D CB -0.667 40.035 40.800 -0.163 0.000 0.947 49 D HN 0.415 nan 8.370 nan 0.000 0.452 50 I N 0.520 120.980 120.570 -0.183 0.000 2.163 50 I HA -0.250 3.918 4.170 -0.004 0.000 0.243 50 I C 2.607 178.657 176.117 -0.111 0.000 1.085 50 I CA 0.866 62.115 61.300 -0.085 0.000 1.347 50 I CB -0.186 37.795 38.000 -0.031 0.000 1.044 50 I HN -0.070 nan 8.210 nan 0.000 0.408 51 V N 0.671 120.485 119.914 -0.165 0.000 2.490 51 V HA -0.254 3.864 4.120 -0.004 0.000 0.250 51 V C 2.426 178.422 176.094 -0.163 0.000 1.061 51 V CA 2.372 64.595 62.300 -0.128 0.000 1.064 51 V CB -0.991 30.759 31.823 -0.122 0.000 0.670 51 V HN 0.520 nan 8.190 nan 0.000 0.461 52 T N -1.237 113.133 114.554 -0.307 0.000 2.904 52 T HA -0.129 4.218 4.350 -0.004 0.000 0.267 52 T C 1.618 176.199 174.700 -0.198 0.000 1.059 52 T CA 1.276 63.187 62.100 -0.316 0.000 1.137 52 T CB -0.263 68.310 68.868 -0.493 0.000 0.879 52 T HN 0.560 nan 8.240 nan 0.000 0.467 53 H N 0.711 119.754 119.070 -0.045 0.000 2.575 53 H HA 0.300 4.853 4.556 -0.004 0.000 0.267 53 H C 1.347 176.676 175.328 0.002 0.000 0.966 53 H CA 0.348 56.383 56.048 -0.021 0.000 1.165 53 H CB 0.428 30.177 29.762 -0.020 0.000 1.433 53 H HN 0.550 nan 8.280 nan 0.000 0.544 54 E N 0.128 120.385 120.200 0.095 0.000 2.641 54 E HA 0.188 4.536 4.350 -0.004 0.000 0.224 54 E C -0.212 176.425 176.600 0.062 0.000 0.951 54 E CA 0.035 56.491 56.400 0.092 0.000 1.102 54 E CB 1.648 31.407 29.700 0.098 0.000 1.091 54 E HN 0.067 nan 8.360 nan 0.000 0.507 55 I N 1.840 122.424 120.570 0.024 0.000 2.545 55 I HA 0.302 4.470 4.170 -0.004 0.000 0.292 55 I C -0.362 175.751 176.117 -0.007 0.000 1.040 55 I CA -0.824 60.476 61.300 0.000 0.000 1.068 55 I CB 1.864 39.861 38.000 -0.006 0.000 1.251 55 I HN -0.000 nan 8.210 nan 0.000 0.424 56 L N 6.144 127.355 121.223 -0.020 0.000 2.283 56 L HA 0.357 4.695 4.340 -0.004 0.000 0.287 56 L C 0.031 176.888 176.870 -0.020 0.000 1.073 56 L CA -0.302 54.528 54.840 -0.018 0.000 0.822 56 L CB 0.531 42.574 42.059 -0.027 0.000 1.186 56 L HN 0.340 nan 8.230 nan 0.000 0.436 57 L N 2.875 124.092 121.223 -0.011 0.000 2.417 57 L HA 0.222 4.560 4.340 -0.004 0.000 0.268 57 L C 0.293 177.159 176.870 -0.007 0.000 1.158 57 L CA -0.255 54.582 54.840 -0.005 0.000 0.819 57 L CB 0.729 42.791 42.059 0.007 0.000 1.112 57 L HN 0.511 nan 8.230 nan 0.000 0.458 58 D N 1.621 122.016 120.400 -0.008 0.000 2.280 58 D HA 0.224 4.862 4.640 -0.004 0.000 0.243 58 D C 0.942 177.241 176.300 -0.002 0.000 1.129 58 D CA 0.276 54.270 54.000 -0.009 0.000 0.848 58 D CB 1.458 42.250 40.800 -0.013 0.000 1.107 58 D HN 0.714 nan 8.370 nan 0.000 0.471 59 G N 3.051 111.851 108.800 -0.001 0.000 2.269 59 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.277 59 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.277 59 G C 1.167 176.073 174.900 0.009 0.000 1.008 59 G CA 0.753 45.855 45.100 0.004 0.000 0.774 59 G HN 1.476 nan 8.290 nan 0.000 0.511 60 G N -0.187 108.618 108.800 0.009 0.000 2.270 60 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.268 60 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.268 60 G C 0.940 175.857 174.900 0.029 0.000 0.982 60 G CA 1.358 46.467 45.100 0.015 0.000 0.628 60 G HN 2.033 nan 8.290 nan 0.000 0.544 61 N N -1.050 117.665 118.700 0.025 0.000 2.116 61 N HA 0.247 4.985 4.740 -0.004 0.000 0.230 61 N C 0.012 175.528 175.510 0.011 0.000 1.326 61 N CA -0.006 53.063 53.050 0.031 0.000 0.867 61 N CB 0.597 39.103 38.487 0.032 0.000 1.174 61 N HN 0.255 nan 8.380 nan 0.000 0.506 62 K N 0.741 121.143 120.400 0.003 0.000 2.270 62 K HA 0.600 4.918 4.320 -0.004 0.000 0.255 62 K C -0.432 176.155 176.600 -0.022 0.000 0.936 62 K CA -0.747 55.530 56.287 -0.016 0.000 0.809 62 K CB 2.710 35.201 32.500 -0.015 0.000 1.131 62 K HN 0.097 nan 8.250 nan 0.000 0.427 63 V N -1.155 118.731 119.914 -0.047 0.000 3.102 63 V HA 0.730 4.847 4.120 -0.004 0.000 0.312 63 V C -0.958 175.100 176.094 -0.061 0.000 1.135 63 V CA -0.944 61.327 62.300 -0.049 0.000 1.022 63 V CB 2.120 33.909 31.823 -0.056 0.000 1.056 63 V HN 0.322 nan 8.190 nan 0.000 0.436 64 V N 2.947 122.833 119.914 -0.047 0.000 2.459 64 V HA 0.581 4.698 4.120 -0.004 0.000 0.295 64 V C -0.320 175.762 176.094 -0.020 0.000 1.029 64 V CA -0.286 62.000 62.300 -0.023 0.000 0.874 64 V CB 1.409 33.225 31.823 -0.010 0.000 0.985 64 V HN 0.776 nan 8.190 nan 0.000 0.438 65 I N 3.752 124.340 120.570 0.030 0.000 2.406 65 I HA 0.699 4.867 4.170 -0.004 0.000 0.290 65 I C 0.684 176.866 176.117 0.108 0.000 0.999 65 I CA -0.164 61.151 61.300 0.025 0.000 1.124 65 I CB 1.969 39.970 38.000 0.003 0.000 1.289 65 I HN 0.724 nan 8.210 nan 0.000 0.441 66 G N 2.374 111.125 108.800 -0.081 0.000 2.597 66 G HA2 0.588 4.545 3.960 -0.004 0.000 0.317 66 G HA3 0.588 4.545 3.960 -0.004 0.000 0.317 66 G C 0.505 175.185 174.900 -0.367 0.000 1.230 66 G CA -0.254 44.770 45.100 -0.127 0.000 0.996 66 G HN 0.985 nan 8.290 nan 0.000 0.490 67 G N -1.838 106.757 108.800 -0.342 0.000 2.179 67 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.220 67 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.220 67 G C 0.202 174.863 174.900 -0.400 0.000 0.990 67 G CA -0.119 44.760 45.100 -0.368 0.000 0.646 67 G HN 0.575 nan 8.290 nan 0.000 0.517 68 F N 0.840 120.560 119.950 -0.384 0.000 2.495 68 F HA 0.432 4.956 4.527 -0.004 0.000 0.365 68 F C 1.708 177.266 175.800 -0.404 0.000 1.090 68 F CA 1.780 59.444 58.000 -0.562 0.000 1.235 68 F CB 1.329 39.581 39.000 -1.248 0.000 1.119 68 F HN 0.749 nan 8.300 nan 0.000 0.562 69 G N 1.514 110.361 108.800 0.078 0.000 2.176 69 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.232 69 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.232 69 G C -0.158 174.824 174.900 0.137 0.000 0.986 69 G CA -0.225 45.011 45.100 0.225 0.000 0.643 69 G HN 0.685 nan 8.290 nan 0.000 0.522 70 D N 1.204 121.636 120.400 0.053 0.000 2.434 70 D HA 0.314 4.952 4.640 -0.004 0.000 0.252 70 D C -0.297 176.028 176.300 0.043 0.000 1.185 70 D CA -1.499 52.525 54.000 0.040 0.000 0.886 70 D CB 1.161 41.948 40.800 -0.021 0.000 1.148 70 D HN 0.151 nan 8.370 nan 0.000 0.483 71 P HA -0.117 nan 4.420 nan 0.000 0.218 71 P C 1.144 178.455 177.300 0.019 0.000 1.148 71 P CA 0.494 63.616 63.100 0.036 0.000 0.822 71 P CB 0.275 31.993 31.700 0.029 0.000 0.784 72 L N -1.590 119.641 121.223 0.012 0.000 2.610 72 L HA 0.074 4.411 4.340 -0.004 0.000 0.232 72 L C 0.956 177.819 176.870 -0.013 0.000 1.149 72 L CA 0.583 55.422 54.840 -0.000 0.000 0.872 72 L CB -1.139 40.920 42.059 0.000 0.000 0.992 72 L HN 0.042 nan 8.230 nan 0.000 0.447 73 I N -1.344 119.218 120.570 -0.013 0.000 2.355 73 I HA 0.124 4.292 4.170 -0.004 0.000 0.288 73 I C 1.253 177.364 176.117 -0.011 0.000 0.999 73 I CA -0.507 60.778 61.300 -0.026 0.000 1.163 73 I CB 1.797 39.772 38.000 -0.042 0.000 1.316 73 I HN 0.024 nan 8.210 nan 0.000 0.454 74 c N 3.106 121.694 118.600 -0.020 0.000 2.382 74 c HA -0.193 4.375 4.570 -0.004 0.000 0.281 74 c C 1.292 175.384 174.090 0.004 0.000 1.191 74 c CA 0.999 57.322 56.329 -0.010 0.000 1.772 74 c CB -0.663 41.833 42.510 -0.024 0.000 2.013 74 c HN 0.715 nan 8.230 nan 0.000 0.437 75 D N 1.180 121.577 120.400 -0.005 0.000 2.411 75 D HA 0.132 4.770 4.640 -0.004 0.000 0.225 75 D C 0.202 176.524 176.300 0.037 0.000 1.156 75 D CA 0.100 54.109 54.000 0.015 0.000 0.874 75 D CB -0.326 40.472 40.800 -0.003 0.000 1.034 75 D HN 0.804 nan 8.370 nan 0.000 0.502 76 N N 1.914 120.662 118.700 0.080 0.000 2.232 76 N HA 0.020 4.758 4.740 -0.004 0.000 0.240 76 N C -0.476 175.185 175.510 0.252 0.000 1.307 76 N CA -0.574 52.552 53.050 0.127 0.000 0.859 76 N CB 0.634 39.165 38.487 0.072 0.000 1.260 76 N HN 0.118 nan 8.380 nan 0.000 0.501 77 Q N 1.587 121.521 119.800 0.223 0.000 2.306 77 Q HA 0.537 4.874 4.340 -0.004 0.000 0.265 77 Q C -0.355 175.761 176.000 0.193 0.000 1.022 77 Q CA -0.798 55.161 55.803 0.260 0.000 0.853 77 Q CB 3.057 31.907 28.738 0.187 0.000 1.327 77 Q HN 0.222 nan 8.270 nan 0.000 0.449 78 V N -2.166 117.841 119.914 0.156 0.000 3.147 78 V HA 0.884 5.002 4.120 -0.004 0.000 0.306 78 V C -0.623 175.484 176.094 0.022 0.000 1.209 78 V CA -0.728 61.596 62.300 0.039 0.000 1.023 78 V CB 2.249 34.011 31.823 -0.101 0.000 1.059 78 V HN 0.702 nan 8.190 nan 0.000 0.435 79 S N 0.015 115.716 115.700 0.001 0.000 2.632 79 S HA 0.674 5.142 4.470 -0.004 0.000 0.289 79 S C -0.252 174.340 174.600 -0.014 0.000 1.115 79 S CA -0.652 57.541 58.200 -0.012 0.000 0.889 79 S CB 1.921 65.117 63.200 -0.007 0.000 1.116 79 S HN 0.994 nan 8.310 nan 0.000 0.486 80 T N 1.949 116.492 114.554 -0.019 0.000 2.867 80 T HA 0.439 4.787 4.350 -0.004 0.000 0.297 80 T C 1.358 176.055 174.700 -0.005 0.000 0.989 80 T CA 1.082 63.174 62.100 -0.014 0.000 1.159 80 T CB 0.129 68.987 68.868 -0.017 0.000 0.928 80 T HN 1.189 nan 8.240 nan 0.000 0.538 81 G N 3.225 112.028 108.800 0.004 0.000 2.232 81 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.226 81 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.226 81 G C -0.092 174.817 174.900 0.014 0.000 0.996 81 G CA -0.419 44.684 45.100 0.005 0.000 0.626 81 G HN 0.667 nan 8.290 nan 0.000 0.509 82 D N 1.932 122.347 120.400 0.024 0.000 2.443 82 D HA 0.477 5.114 4.640 -0.004 0.000 0.239 82 D C 0.913 177.250 176.300 0.062 0.000 1.136 82 D CA 1.430 55.449 54.000 0.031 0.000 0.879 82 D CB 1.183 42.002 40.800 0.032 0.000 1.195 82 D HN 0.530 nan 8.370 nan 0.000 0.443 83 T N 0.397 114.971 114.554 0.032 0.000 2.824 83 T HA 0.785 5.132 4.350 -0.004 0.000 0.282 83 T C 0.010 174.694 174.700 -0.027 0.000 0.993 83 T CA -1.035 61.092 62.100 0.045 0.000 0.967 83 T CB 2.115 70.986 68.868 0.004 0.000 0.960 83 T HN 0.190 nan 8.240 nan 0.000 0.441 84 R N 1.863 122.308 120.500 -0.092 0.000 2.781 84 R HA 0.537 4.875 4.340 -0.004 0.000 0.268 84 R C -1.047 175.038 176.300 -0.359 0.000 1.047 84 R CA -0.917 54.983 56.100 -0.334 0.000 0.925 84 R CB 1.518 31.407 30.300 -0.686 0.000 1.246 84 R HN 0.700 nan 8.270 nan 0.000 0.456 85 I N 1.801 122.186 120.570 -0.309 0.000 2.336 85 I HA 0.348 4.515 4.170 -0.004 0.000 0.292 85 I C -0.705 175.284 176.117 -0.213 0.000 0.991 85 I CA -0.466 60.761 61.300 -0.122 0.000 1.227 85 I CB 0.713 38.729 38.000 0.026 0.000 1.366 85 I HN 0.237 nan 8.210 nan 0.000 0.466 86 F N 5.891 125.848 119.950 0.011 0.000 2.411 86 F HA 0.415 4.941 4.527 -0.002 0.000 0.352 86 F C -0.281 175.488 175.800 -0.052 0.000 1.123 86 F CA -0.563 57.467 58.000 0.050 0.000 1.044 86 F CB 0.799 39.817 39.000 0.031 0.000 1.135 86 F HN 0.198 nan 8.300 nan 0.000 0.461 87 F N 3.990 124.011 119.950 0.119 0.000 2.350 87 F HA 0.553 5.078 4.527 -0.004 0.000 0.365 87 F C 0.187 176.011 175.800 0.041 0.000 1.122 87 F CA -0.849 57.188 58.000 0.061 0.000 1.139 87 F CB 0.802 39.811 39.000 0.014 0.000 1.220 87 F HN 0.261 nan 8.300 nan 0.000 0.499 88 V N 0.738 120.732 119.914 0.133 0.000 3.160 88 V HA 0.689 4.807 4.120 -0.004 0.000 0.310 88 V C -1.035 175.088 176.094 0.048 0.000 1.181 88 V CA -0.842 61.499 62.300 0.069 0.000 1.047 88 V CB 2.522 34.364 31.823 0.032 0.000 1.068 88 V HN 0.545 nan 8.190 nan 0.000 0.441 89 N N 0.525 119.238 118.700 0.022 0.000 2.262 89 N HA 0.630 5.367 4.740 -0.004 0.000 0.295 89 N C -3.109 172.410 175.510 0.016 0.000 1.161 89 N CA -1.307 51.759 53.050 0.026 0.000 0.767 89 N CB 2.601 41.104 38.487 0.026 0.000 1.499 89 N HN 0.495 nan 8.380 nan 0.000 0.476 90 P HA 0.094 nan 4.420 nan 0.000 0.269 90 P C -0.757 176.581 177.300 0.062 0.000 1.209 90 P CA -0.172 62.959 63.100 0.052 0.000 0.776 90 P CB 0.440 32.187 31.700 0.078 0.000 0.876 91 A N 4.732 127.602 122.820 0.084 0.000 2.491 91 A HA 0.323 4.640 4.320 -0.004 0.000 0.261 91 A C -2.024 175.702 177.584 0.237 0.000 1.101 91 A CA -0.927 51.175 52.037 0.109 0.000 0.772 91 A CB -1.194 17.872 19.000 0.110 0.000 1.043 91 A HN 0.406 nan 8.150 nan 0.000 0.501 92 P HA 0.022 nan 4.420 nan 0.000 0.269 92 P C 0.911 178.066 177.300 -0.242 0.000 1.217 92 P CA -0.326 62.709 63.100 -0.107 0.000 0.783 92 P CB 0.503 32.028 31.700 -0.293 0.000 0.898 93 Q N 1.146 120.695 119.800 -0.419 0.000 2.077 93 Q HA -0.212 4.126 4.340 -0.004 0.000 0.206 93 Q C 1.808 177.517 176.000 -0.484 0.000 0.989 93 Q CA 2.083 57.376 55.803 -0.849 0.000 0.853 93 Q CB -0.956 27.462 28.738 -0.533 0.000 0.907 93 Q HN 0.702 nan 8.270 nan 0.000 0.418 94 Y N -2.179 118.020 120.300 -0.169 0.000 2.688 94 Y HA 0.117 4.666 4.550 -0.003 0.000 0.311 94 Y C 1.348 177.301 175.900 0.088 0.000 1.185 94 Y CA 0.252 58.333 58.100 -0.032 0.000 1.336 94 Y CB -0.393 38.061 38.460 -0.010 0.000 1.015 94 Y HN -0.041 nan 8.280 nan 0.000 0.522 95 M N -0.475 119.033 119.600 -0.154 0.000 2.496 95 M HA 0.198 4.676 4.480 -0.004 0.000 0.330 95 M C -1.135 175.364 176.300 0.332 0.000 1.133 95 M CA -0.185 55.143 55.300 0.046 0.000 0.964 95 M CB 0.482 33.022 32.600 -0.099 0.000 1.401 95 M HN 0.187 nan 8.290 nan 0.000 0.520 96 W N 1.345 122.618 121.300 -0.045 0.000 2.516 96 W HA 0.428 5.088 4.660 0.001 0.000 0.343 96 W C -1.604 174.904 176.519 -0.018 0.000 1.094 96 W CA -1.656 55.670 57.345 -0.032 0.000 1.250 96 W CB -0.250 29.200 29.460 -0.017 0.000 1.308 96 W HN -0.027 nan 8.180 nan 0.000 0.588 97 P HA 0.168 nan 4.420 nan 0.000 0.261 97 P C 0.799 178.038 177.300 -0.101 0.000 1.352 97 P CA 0.336 63.462 63.100 0.045 0.000 0.891 97 P CB 0.158 31.878 31.700 0.033 0.000 1.383 98 A N 1.055 123.804 122.820 -0.118 0.000 1.865 98 A HA -0.161 4.157 4.320 -0.004 0.000 0.217 98 A C 1.416 178.690 177.584 -0.517 0.000 1.191 98 A CA 1.237 53.072 52.037 -0.338 0.000 0.623 98 A CB -1.159 17.591 19.000 -0.417 0.000 0.826 98 A HN 0.296 nan 8.150 nan 0.000 0.444 99 H N -1.164 117.858 119.070 -0.080 0.000 2.502 99 H HA 0.260 4.814 4.556 -0.004 0.000 0.268 99 H C 0.047 175.175 175.328 -0.333 0.000 1.177 99 H CA -0.361 55.600 56.048 -0.145 0.000 0.961 99 H CB -0.309 29.393 29.762 -0.101 0.000 1.737 99 H HN 0.448 nan 8.280 nan 0.000 0.569 100 R N 1.455 121.650 120.500 -0.509 0.000 2.438 100 R HA 0.016 4.354 4.340 -0.004 0.000 0.287 100 R C 0.202 176.106 176.300 -0.659 0.000 1.077 100 R CA 0.036 55.451 56.100 -1.142 0.000 1.034 100 R CB 0.330 29.904 30.300 -1.210 0.000 0.993 100 R HN 0.303 nan 8.270 nan 0.000 0.459 101 N N 1.376 119.696 118.700 -0.634 0.000 2.776 101 N HA -0.192 4.545 4.740 -0.004 0.000 0.249 101 N C -1.720 173.691 175.510 -0.166 0.000 1.111 101 N CA 1.538 54.407 53.050 -0.303 0.000 0.711 101 N CB -0.520 37.810 38.487 -0.262 0.000 1.065 101 N HN 0.756 nan 8.380 nan 0.000 0.556 102 E N -0.191 119.928 120.200 -0.136 0.000 2.288 102 E HA 0.460 4.808 4.350 -0.004 0.000 0.268 102 E C -0.376 176.196 176.600 -0.046 0.000 0.885 102 E CA -0.946 55.414 56.400 -0.067 0.000 0.767 102 E CB 1.502 31.184 29.700 -0.030 0.000 1.220 102 E HN 0.120 nan 8.360 nan 0.000 0.427 103 L N 2.489 123.681 121.223 -0.051 0.000 2.325 103 L HA 0.443 4.781 4.340 -0.004 0.000 0.279 103 L C -0.329 176.482 176.870 -0.098 0.000 1.054 103 L CA -0.708 54.101 54.840 -0.051 0.000 0.804 103 L CB 0.736 42.767 42.059 -0.047 0.000 1.200 103 L HN 0.369 nan 8.230 nan 0.000 0.436 104 M N 3.746 123.281 119.600 -0.107 0.000 2.294 104 M HA 0.308 4.786 4.480 -0.004 0.000 0.335 104 M C -0.541 175.664 176.300 -0.160 0.000 1.079 104 M CA -1.023 54.170 55.300 -0.179 0.000 0.982 104 M CB 1.662 34.149 32.600 -0.188 0.000 1.651 104 M HN 0.306 nan 8.290 nan 0.000 0.437 105 L N 4.102 125.171 121.223 -0.257 0.000 2.559 105 L HA -0.020 4.318 4.340 -0.004 0.000 0.274 105 L C 1.351 178.152 176.870 -0.115 0.000 1.205 105 L CA 0.788 55.502 54.840 -0.210 0.000 0.907 105 L CB -0.147 41.662 42.059 -0.415 0.000 1.153 105 L HN 0.741 nan 8.230 nan 0.000 0.490 106 N N 0.698 119.386 118.700 -0.020 0.000 2.432 106 N HA 0.029 4.767 4.740 -0.004 0.000 0.174 106 N C -0.083 175.413 175.510 -0.023 0.000 1.037 106 N CA 0.829 53.877 53.050 -0.003 0.000 0.892 106 N CB 0.524 39.043 38.487 0.054 0.000 1.049 106 N HN 0.766 nan 8.380 nan 0.000 0.442 107 S N -1.423 114.264 115.700 -0.022 0.000 2.752 107 S HA 0.398 4.866 4.470 -0.004 0.000 0.284 107 S C -0.685 173.856 174.600 -0.098 0.000 1.189 107 S CA -0.734 57.407 58.200 -0.099 0.000 0.835 107 S CB 1.284 64.357 63.200 -0.213 0.000 1.192 107 S HN -0.002 nan 8.310 nan 0.000 0.506 108 S N 0.771 116.388 115.700 -0.139 0.000 2.558 108 S HA 0.208 4.675 4.470 -0.004 0.000 0.293 108 S C 0.255 174.811 174.600 -0.072 0.000 1.292 108 S CA -0.306 57.835 58.200 -0.100 0.000 1.063 108 S CB -0.647 62.488 63.200 -0.108 0.000 0.831 108 S HN 0.461 nan 8.310 nan 0.000 0.499 109 L N 3.543 124.747 121.223 -0.032 0.000 2.467 109 L HA 0.274 4.611 4.340 -0.004 0.000 0.270 109 L C 0.415 177.257 176.870 -0.047 0.000 1.205 109 L CA 0.348 55.156 54.840 -0.054 0.000 0.828 109 L CB 0.191 42.206 42.059 -0.073 0.000 1.101 109 L HN 0.495 nan 8.230 nan 0.000 0.479 110 M N 1.962 121.537 119.600 -0.042 0.000 2.535 110 M HA 0.449 4.926 4.480 -0.004 0.000 0.314 110 M C -0.524 175.750 176.300 -0.043 0.000 1.153 110 M CA -1.002 54.295 55.300 -0.005 0.000 0.924 110 M CB 2.188 34.846 32.600 0.097 0.000 1.710 110 M HN 0.424 nan 8.290 nan 0.000 0.451 111 R N 1.553 122.039 120.500 -0.024 0.000 2.679 111 R HA 0.410 4.747 4.340 -0.004 0.000 0.269 111 R C -0.409 175.883 176.300 -0.013 0.000 1.076 111 R CA -0.335 55.748 56.100 -0.028 0.000 1.160 111 R CB 0.352 30.641 30.300 -0.017 0.000 1.054 111 R HN 0.589 nan 8.270 nan 0.000 0.507 112 I N 2.684 123.243 120.570 -0.019 0.000 2.322 112 I HA 0.125 4.293 4.170 -0.004 0.000 0.292 112 I C 0.686 176.798 176.117 -0.008 0.000 1.060 112 I CA 0.232 61.527 61.300 -0.008 0.000 1.309 112 I CB 0.016 38.001 38.000 -0.026 0.000 1.415 112 I HN 0.588 nan 8.210 nan 0.000 0.492 113 T N 2.983 117.543 114.554 0.009 0.000 2.868 113 T HA 0.468 4.816 4.350 -0.004 0.000 0.306 113 T C 0.920 175.634 174.700 0.023 0.000 1.224 113 T CA -0.791 61.314 62.100 0.007 0.000 1.012 113 T CB 1.829 70.702 68.868 0.008 0.000 1.221 113 T HN 0.302 nan 8.240 nan 0.000 0.499 114 L N 0.433 121.668 121.223 0.020 0.000 2.083 114 L HA -0.022 4.316 4.340 -0.004 0.000 0.209 114 L C 3.107 179.998 176.870 0.035 0.000 1.083 114 L CA 1.320 56.178 54.840 0.031 0.000 0.752 114 L CB -0.392 41.681 42.059 0.023 0.000 0.899 114 L HN 0.804 nan 8.230 nan 0.000 0.433 115 R N 0.529 121.045 120.500 0.027 0.000 2.080 115 R HA -0.218 4.120 4.340 -0.004 0.000 0.236 115 R C 1.950 178.278 176.300 0.046 0.000 1.137 115 R CA 2.334 58.452 56.100 0.030 0.000 0.943 115 R CB -0.275 30.038 30.300 0.022 0.000 0.846 115 R HN 0.496 nan 8.270 nan 0.000 0.431 116 N N 0.035 118.765 118.700 0.050 0.000 2.043 116 N HA -0.179 4.559 4.740 -0.004 0.000 0.193 116 N C 1.985 177.548 175.510 0.087 0.000 1.037 116 N CA 1.415 54.507 53.050 0.071 0.000 0.851 116 N CB -0.136 38.390 38.487 0.065 0.000 1.027 116 N HN 0.158 nan 8.380 nan 0.000 0.422 117 L N 1.359 122.630 121.223 0.079 0.000 1.990 117 L HA -0.220 4.118 4.340 -0.004 0.000 0.213 117 L C 2.279 179.201 176.870 0.086 0.000 1.072 117 L CA 1.466 56.359 54.840 0.089 0.000 0.755 117 L CB -0.482 41.637 42.059 0.100 0.000 0.889 117 L HN 0.261 nan 8.230 nan 0.000 0.432 118 E N -0.145 120.099 120.200 0.073 0.000 2.051 118 E HA -0.239 4.108 4.350 -0.004 0.000 0.192 118 E C 2.122 178.781 176.600 0.098 0.000 0.991 118 E CA 1.362 57.802 56.400 0.067 0.000 0.799 118 E CB -0.089 29.632 29.700 0.034 0.000 0.748 118 E HN 0.532 nan 8.360 nan 0.000 0.449 119 E N 0.354 120.616 120.200 0.103 0.000 2.110 119 E HA -0.157 4.190 4.350 -0.004 0.000 0.193 119 E C 2.237 178.943 176.600 0.175 0.000 0.988 119 E CA 1.048 57.537 56.400 0.148 0.000 0.804 119 E CB 0.059 29.829 29.700 0.117 0.000 0.745 119 E HN 0.087 nan 8.360 nan 0.000 0.458 120 V N 1.447 121.452 119.914 0.153 0.000 2.323 120 V HA -0.223 3.894 4.120 -0.004 0.000 0.244 120 V C 2.125 178.293 176.094 0.124 0.000 1.041 120 V CA 1.682 64.076 62.300 0.157 0.000 1.025 120 V CB -0.425 31.486 31.823 0.147 0.000 0.656 120 V HN 0.212 nan 8.190 nan 0.000 0.451 121 E N -0.743 119.524 120.200 0.112 0.000 2.097 121 E HA -0.292 4.056 4.350 -0.004 0.000 0.196 121 E C 2.158 178.845 176.600 0.145 0.000 1.000 121 E CA 1.659 58.120 56.400 0.101 0.000 0.804 121 E CB -0.269 29.484 29.700 0.088 0.000 0.740 121 E HN 0.737 nan 8.360 nan 0.000 0.454 122 H N -0.333 118.769 119.070 0.052 0.000 2.267 122 H HA -0.167 4.386 4.556 -0.004 0.000 0.297 122 H C 2.163 177.528 175.328 0.063 0.000 1.080 122 H CA 1.556 57.634 56.048 0.051 0.000 1.278 122 H CB -0.034 29.756 29.762 0.046 0.000 1.365 122 H HN 0.252 nan 8.280 nan 0.000 0.489 123 C N 0.377 119.671 119.300 -0.010 0.000 2.422 123 C HA -0.080 4.378 4.460 -0.004 0.000 0.279 123 C C 2.948 177.960 174.990 0.036 0.000 1.305 123 C CA 0.729 59.713 59.018 -0.057 0.000 1.757 123 C CB -0.670 27.079 27.740 0.015 0.000 1.962 123 C HN 0.447 nan 8.230 nan 0.000 0.499 124 V N 0.523 120.482 119.914 0.074 0.000 2.548 124 V HA -0.136 3.981 4.120 -0.004 0.000 0.249 124 V C 2.486 178.625 176.094 0.075 0.000 1.055 124 V CA 2.102 64.460 62.300 0.096 0.000 1.065 124 V CB -0.598 31.267 31.823 0.070 0.000 0.681 124 V HN 0.473 nan 8.190 nan 0.000 0.462 125 E N 0.752 120.986 120.200 0.056 0.000 2.028 125 E HA -0.201 4.147 4.350 -0.004 0.000 0.190 125 E C 2.184 178.796 176.600 0.019 0.000 0.984 125 E CA 1.780 58.207 56.400 0.045 0.000 0.800 125 E CB -0.266 29.484 29.700 0.084 0.000 0.758 125 E HN 0.658 nan 8.360 nan 0.000 0.448 126 E N -0.699 119.490 120.200 -0.018 0.000 2.005 126 E HA -0.315 4.033 4.350 -0.004 0.000 0.198 126 E C 2.095 178.709 176.600 0.022 0.000 1.010 126 E CA 1.512 57.895 56.400 -0.029 0.000 0.825 126 E CB -0.478 29.149 29.700 -0.122 0.000 0.769 126 E HN 0.426 nan 8.360 nan 0.000 0.456 127 H N 0.769 119.811 119.070 -0.047 0.000 2.437 127 H HA -0.145 4.408 4.556 -0.004 0.000 0.296 127 H C 1.359 176.680 175.328 -0.010 0.000 1.121 127 H CA 1.962 57.996 56.048 -0.023 0.000 1.255 127 H CB -0.193 29.561 29.762 -0.012 0.000 1.366 127 H HN 0.008 nan 8.280 nan 0.000 0.512 128 R N 0.779 121.188 120.500 -0.153 0.000 4.054 128 R HA 0.118 4.455 4.340 -0.004 0.000 0.227 128 R C -0.589 175.634 176.300 -0.129 0.000 1.902 128 R CA 0.143 56.126 56.100 -0.196 0.000 1.590 128 R CB -0.208 30.042 30.300 -0.084 0.000 1.245 128 R HN 0.323 nan 8.270 nan 0.000 0.647 129 K N 0.000 120.324 120.400 -0.127 0.000 2.780 129 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 129 K CA 0.000 56.245 56.287 -0.069 0.000 0.838 129 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543