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 1ubp_1_B DATA FIRST_RESID 5 DATA SEQUENCE NYIVPGEYRV AEGEIEINAG REKTTIRVSN TGDRPIQVGS HIHFVEVNKE DATA SEQUENCE LLFDRAEGIG RRLNIPSGTA ARFEPGEEME VELTELGGNR EVFGISDLTN DATA SEQUENCE GSVDNKELIL QRAKELGYKG VE 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.561 175.510 0.085 0.000 1.280 5 N CA 0.000 53.087 53.050 0.062 0.000 0.885 5 N CB 0.000 38.510 38.487 0.038 0.000 1.341 6 Y N 2.698 122.997 120.300 -0.001 0.000 2.717 6 Y HA 0.280 4.830 4.550 -0.000 0.000 0.330 6 Y C -0.085 175.813 175.900 -0.004 0.000 1.217 6 Y CA 0.352 58.450 58.100 -0.003 0.000 1.506 6 Y CB 0.419 38.877 38.460 -0.003 0.000 1.268 6 Y HN 0.100 nan 8.280 nan 0.000 0.561 7 I N 7.205 127.603 120.570 -0.286 0.000 2.321 7 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 7 I C -0.901 175.121 176.117 -0.158 0.000 0.998 7 I CA -0.763 60.444 61.300 -0.154 0.000 1.227 7 I CB 1.096 39.003 38.000 -0.155 0.000 1.368 7 I HN 0.289 nan 8.210 nan 0.000 0.466 8 V N 9.003 128.934 119.914 0.028 0.000 2.318 8 V HA 0.242 4.362 4.120 -0.000 0.000 0.271 8 V C -2.077 174.011 176.094 -0.011 0.000 1.030 8 V CA -1.824 60.506 62.300 0.050 0.000 0.844 8 V CB 0.872 32.757 31.823 0.104 0.000 1.015 8 V HN 0.583 nan 8.190 nan 0.000 0.460 9 P HA 0.115 nan 4.420 nan 0.000 0.260 9 P C 1.059 178.330 177.300 -0.047 0.000 1.172 9 P CA 1.260 64.335 63.100 -0.040 0.000 0.760 9 P CB 0.412 32.087 31.700 -0.041 0.000 0.773 10 G N 1.693 110.466 108.800 -0.044 0.000 2.166 10 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 10 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 10 G C 0.202 175.027 174.900 -0.124 0.000 0.986 10 G CA 0.370 45.431 45.100 -0.065 0.000 0.683 10 G HN 0.739 nan 8.290 nan 0.000 0.527 11 E N -0.184 119.963 120.200 -0.088 0.000 2.404 11 E HA 0.374 4.724 4.350 -0.000 0.000 0.261 11 E C -0.257 176.324 176.600 -0.031 0.000 1.074 11 E CA -0.572 55.760 56.400 -0.113 0.000 0.917 11 E CB 0.644 30.331 29.700 -0.021 0.000 0.965 11 E HN 0.271 nan 8.360 nan 0.000 0.433 12 Y N 0.735 121.045 120.300 0.016 0.000 2.316 12 Y HA 0.285 4.835 4.550 -0.000 0.000 0.324 12 Y C 0.567 176.475 175.900 0.014 0.000 1.267 12 Y CA -0.965 57.142 58.100 0.013 0.000 1.311 12 Y CB 1.005 39.472 38.460 0.011 0.000 1.267 12 Y HN 0.560 nan 8.280 nan 0.000 0.516 13 R N 2.139 122.754 120.500 0.192 0.000 2.513 13 R HA 0.491 4.831 4.340 -0.000 0.000 0.283 13 R C -1.558 174.778 176.300 0.060 0.000 1.535 13 R CA -0.449 55.711 56.100 0.101 0.000 1.315 13 R CB 0.185 30.528 30.300 0.072 0.000 1.163 13 R HN 0.581 nan 8.270 nan 0.000 0.573 14 V N 1.159 121.103 119.914 0.050 0.000 2.924 14 V HA 0.629 4.749 4.120 -0.000 0.000 0.305 14 V C 0.860 176.953 176.094 -0.002 0.000 1.073 14 V CA -0.440 61.858 62.300 -0.004 0.000 1.098 14 V CB 1.011 32.824 31.823 -0.017 0.000 1.000 14 V HN 0.680 nan 8.190 nan 0.000 0.484 15 A N 2.799 125.608 122.820 -0.018 0.000 2.346 15 A HA 0.384 4.704 4.320 -0.000 0.000 0.255 15 A C 0.545 178.125 177.584 -0.007 0.000 1.113 15 A CA -0.369 51.662 52.037 -0.011 0.000 0.798 15 A CB -0.092 18.898 19.000 -0.017 0.000 1.073 15 A HN 0.963 nan 8.150 nan 0.000 0.502 16 E N -0.620 119.577 120.200 -0.004 0.000 2.349 16 E HA 0.487 4.837 4.350 -0.000 0.000 0.262 16 E C 0.572 177.169 176.600 -0.006 0.000 1.088 16 E CA 1.097 57.495 56.400 -0.003 0.000 0.899 16 E CB 1.020 30.720 29.700 -0.001 0.000 1.044 16 E HN 1.399 nan 8.360 nan 0.000 0.420 17 G N 1.380 110.177 108.800 -0.005 0.000 2.422 17 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.607 17 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.607 17 G C -1.063 173.833 174.900 -0.007 0.000 1.270 17 G CA -0.741 44.355 45.100 -0.006 0.000 0.992 17 G HN 0.444 nan 8.290 nan 0.000 0.499 18 E N -1.068 119.128 120.200 -0.008 0.000 2.393 18 E HA 0.595 4.945 4.350 -0.000 0.000 0.273 18 E C -0.776 175.818 176.600 -0.009 0.000 0.918 18 E CA -1.072 55.323 56.400 -0.008 0.000 0.773 18 E CB 2.159 31.855 29.700 -0.006 0.000 1.275 18 E HN 0.360 nan 8.360 nan 0.000 0.451 19 I N 1.881 122.445 120.570 -0.009 0.000 2.312 19 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 19 I C 0.087 176.200 176.117 -0.006 0.000 1.008 19 I CA -0.288 61.007 61.300 -0.009 0.000 1.226 19 I CB 1.057 39.051 38.000 -0.010 0.000 1.371 19 I HN 0.596 nan 8.210 nan 0.000 0.468 20 E N 7.377 127.574 120.200 -0.005 0.000 2.194 20 E HA 0.349 4.699 4.350 -0.000 0.000 0.284 20 E C -0.372 176.228 176.600 -0.002 0.000 1.035 20 E CA -0.560 55.838 56.400 -0.005 0.000 0.836 20 E CB 1.013 30.710 29.700 -0.006 0.000 1.070 20 E HN 0.589 nan 8.360 nan 0.000 0.401 21 I N 1.820 122.390 120.570 -0.000 0.000 2.612 21 I HA 0.292 4.462 4.170 -0.000 0.000 0.295 21 I C -0.160 175.957 176.117 0.000 0.000 1.011 21 I CA -0.901 60.402 61.300 0.005 0.000 1.326 21 I CB 0.965 38.972 38.000 0.012 0.000 1.427 21 I HN 0.541 nan 8.210 nan 0.000 0.537 22 N N 2.262 120.965 118.700 0.005 0.000 2.725 22 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 22 N C -0.055 175.451 175.510 -0.006 0.000 1.031 22 N CA 1.007 54.055 53.050 -0.003 0.000 0.720 22 N CB -1.339 37.138 38.487 -0.017 0.000 0.930 22 N HN 0.934 nan 8.380 nan 0.000 0.543 23 A N -0.379 122.440 122.820 -0.003 0.000 2.477 23 A HA 0.519 4.839 4.320 -0.000 0.000 0.246 23 A C 1.628 179.209 177.584 -0.005 0.000 1.078 23 A CA 0.876 52.910 52.037 -0.005 0.000 0.770 23 A CB 0.086 19.084 19.000 -0.003 0.000 1.011 23 A HN 1.314 nan 8.150 nan 0.000 0.494 24 G N 1.725 110.521 108.800 -0.007 0.000 2.179 24 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 24 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 24 G C 0.364 175.259 174.900 -0.008 0.000 0.977 24 G CA 0.607 45.703 45.100 -0.006 0.000 0.641 24 G HN 0.927 nan 8.290 nan 0.000 0.533 25 R N 0.696 121.189 120.500 -0.011 0.000 2.428 25 R HA 0.473 4.813 4.340 -0.000 0.000 0.294 25 R C 0.345 176.635 176.300 -0.017 0.000 1.000 25 R CA -0.668 55.424 56.100 -0.013 0.000 0.960 25 R CB 1.269 31.559 30.300 -0.017 0.000 1.076 25 R HN 0.433 nan 8.270 nan 0.000 0.475 26 E N 2.763 122.954 120.200 -0.016 0.000 2.452 26 E HA -0.062 4.288 4.350 -0.000 0.000 0.261 26 E C -0.845 175.740 176.600 -0.026 0.000 0.987 26 E CA 0.457 56.847 56.400 -0.018 0.000 0.926 26 E CB 0.618 30.310 29.700 -0.013 0.000 0.934 26 E HN 0.280 nan 8.360 nan 0.000 0.452 27 K N 2.633 123.016 120.400 -0.029 0.000 2.164 27 K HA 0.410 4.730 4.320 -0.000 0.000 0.258 27 K C -1.070 175.505 176.600 -0.042 0.000 0.951 27 K CA -0.687 55.575 56.287 -0.040 0.000 0.844 27 K CB 2.177 34.653 32.500 -0.040 0.000 1.099 27 K HN 0.368 nan 8.250 nan 0.000 0.435 28 T N 1.187 115.706 114.554 -0.058 0.000 2.921 28 T HA 0.268 4.618 4.350 -0.000 0.000 0.297 28 T C -0.766 173.887 174.700 -0.079 0.000 1.013 28 T CA -0.686 61.380 62.100 -0.057 0.000 0.990 28 T CB 1.692 70.529 68.868 -0.052 0.000 1.023 28 T HN 0.387 nan 8.240 nan 0.000 0.447 29 T N 4.228 118.746 114.554 -0.059 0.000 2.795 29 T HA 0.719 5.069 4.350 -0.000 0.000 0.282 29 T C 0.068 174.737 174.700 -0.052 0.000 0.980 29 T CA -0.545 61.517 62.100 -0.064 0.000 1.012 29 T CB 0.056 68.899 68.868 -0.043 0.000 0.936 29 T HN 0.618 nan 8.240 nan 0.000 0.457 30 I N -0.099 120.430 120.570 -0.069 0.000 2.865 30 I HA 0.686 4.856 4.170 -0.000 0.000 0.302 30 I C -0.628 175.491 176.117 0.003 0.000 1.140 30 I CA -1.488 59.796 61.300 -0.026 0.000 1.021 30 I CB 2.135 40.118 38.000 -0.028 0.000 1.233 30 I HN 0.271 nan 8.210 nan 0.000 0.427 31 R N 3.135 123.671 120.500 0.060 0.000 2.368 31 R HA 0.765 5.105 4.340 -0.000 0.000 0.302 31 R C -1.256 175.137 176.300 0.155 0.000 1.002 31 R CA -0.873 55.285 56.100 0.096 0.000 0.929 31 R CB 2.152 32.504 30.300 0.086 0.000 1.073 31 R HN 0.521 nan 8.270 nan 0.000 0.464 32 V N 1.310 121.340 119.914 0.193 0.000 2.686 32 V HA 0.301 4.421 4.120 -0.000 0.000 0.306 32 V C -0.513 175.691 176.094 0.185 0.000 1.065 32 V CA -0.719 61.697 62.300 0.193 0.000 0.894 32 V CB 2.052 33.940 31.823 0.109 0.000 1.004 32 V HN 0.807 nan 8.190 nan 0.000 0.424 33 S N 3.375 119.135 115.700 0.101 0.000 2.502 33 S HA 0.456 4.926 4.470 -0.000 0.000 0.304 33 S C -0.572 174.026 174.600 -0.004 0.000 1.097 33 S CA -0.633 57.619 58.200 0.087 0.000 1.045 33 S CB 1.209 64.458 63.200 0.082 0.000 1.019 33 S HN 0.784 nan 8.310 nan 0.000 0.481 34 N N 3.131 121.848 118.700 0.029 0.000 2.439 34 N HA 0.123 4.863 4.740 -0.000 0.000 0.243 34 N C 1.174 176.696 175.510 0.019 0.000 1.088 34 N CA 0.035 53.082 53.050 -0.006 0.000 0.940 34 N CB 1.050 39.578 38.487 0.068 0.000 1.180 34 N HN 0.755 nan 8.380 nan 0.000 0.505 35 T N -0.244 114.307 114.554 -0.005 0.000 3.113 35 T HA 0.193 4.543 4.350 -0.000 0.000 0.256 35 T C 0.997 175.692 174.700 -0.008 0.000 1.131 35 T CA 0.018 62.117 62.100 -0.003 0.000 1.074 35 T CB -0.142 68.717 68.868 -0.015 0.000 0.944 35 T HN 0.307 nan 8.240 nan 0.000 0.516 36 G N 1.440 110.234 108.800 -0.010 0.000 2.543 36 G HA2 0.438 4.398 3.960 -0.000 0.000 0.290 36 G HA3 0.438 4.398 3.960 -0.000 0.000 0.290 36 G C -0.056 174.847 174.900 0.005 0.000 1.310 36 G CA -0.113 44.981 45.100 -0.010 0.000 1.025 36 G HN 0.391 nan 8.290 nan 0.000 0.502 37 D N -2.102 118.300 120.400 0.004 0.000 2.440 37 D HA 0.159 4.799 4.640 -0.000 0.000 0.216 37 D C 0.694 177.002 176.300 0.014 0.000 1.150 37 D CA -0.275 53.731 54.000 0.010 0.000 0.832 37 D CB 0.377 41.180 40.800 0.005 0.000 0.992 37 D HN 0.227 nan 8.370 nan 0.000 0.502 38 R N 0.547 121.057 120.500 0.016 0.000 2.795 38 R HA 0.538 4.878 4.340 -0.000 0.000 0.275 38 R C -2.715 173.607 176.300 0.036 0.000 0.981 38 R CA -1.978 54.135 56.100 0.021 0.000 0.917 38 R CB 1.972 32.280 30.300 0.013 0.000 1.202 38 R HN -0.045 nan 8.270 nan 0.000 0.469 39 P HA 0.161 nan 4.420 nan 0.000 0.275 39 P C -0.738 176.607 177.300 0.075 0.000 1.227 39 P CA 0.175 63.316 63.100 0.068 0.000 0.781 39 P CB 0.786 32.520 31.700 0.058 0.000 0.906 40 I N 2.287 122.929 120.570 0.121 0.000 2.436 40 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 40 I C 0.202 176.443 176.117 0.206 0.000 1.010 40 I CA -0.626 60.748 61.300 0.125 0.000 1.098 40 I CB 2.154 40.199 38.000 0.075 0.000 1.266 40 I HN 0.300 nan 8.210 nan 0.000 0.434 41 Q N 5.591 125.479 119.800 0.148 0.000 2.310 41 Q HA 0.605 4.945 4.340 -0.000 0.000 0.270 41 Q C -1.920 174.161 176.000 0.136 0.000 1.025 41 Q CA -0.607 55.286 55.803 0.149 0.000 0.772 41 Q CB 2.369 31.160 28.738 0.088 0.000 1.253 41 Q HN 0.519 nan 8.270 nan 0.000 0.450 42 V N 3.334 123.355 119.914 0.178 0.000 2.417 42 V HA 0.656 4.776 4.120 -0.000 0.000 0.291 42 V C 0.642 176.825 176.094 0.148 0.000 1.024 42 V CA -0.463 61.933 62.300 0.160 0.000 0.861 42 V CB 1.426 33.386 31.823 0.228 0.000 0.985 42 V HN 0.889 nan 8.190 nan 0.000 0.436 43 G N 2.323 111.197 108.800 0.124 0.000 2.616 43 G HA2 0.356 4.316 3.960 -0.000 0.000 0.268 43 G HA3 0.356 4.316 3.960 -0.000 0.000 0.268 43 G C 1.150 176.142 174.900 0.153 0.000 1.213 43 G CA 0.304 45.480 45.100 0.127 0.000 0.926 43 G HN 0.896 nan 8.290 nan 0.000 0.523 44 S N -1.015 114.788 115.700 0.172 0.000 2.399 44 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 44 S C 1.462 176.119 174.600 0.095 0.000 1.022 44 S CA 1.556 59.855 58.200 0.165 0.000 0.983 44 S CB -0.261 63.092 63.200 0.256 0.000 0.803 44 S HN 0.603 nan 8.310 nan 0.000 0.480 45 H N -0.082 119.036 119.070 0.079 0.000 2.592 45 H HA 0.518 5.074 4.556 -0.000 0.000 0.279 45 H C -0.127 175.257 175.328 0.093 0.000 1.089 45 H CA -0.602 55.492 56.048 0.076 0.000 1.150 45 H CB 0.250 30.044 29.762 0.054 0.000 1.575 45 H HN 0.420 nan 8.280 nan 0.000 0.547 46 I N 1.342 122.018 120.570 0.176 0.000 2.416 46 I HA 0.034 4.204 4.170 -0.000 0.000 0.288 46 I C 0.324 176.557 176.117 0.193 0.000 1.051 46 I CA -0.478 60.914 61.300 0.154 0.000 1.375 46 I CB 0.328 38.390 38.000 0.103 0.000 1.407 46 I HN 0.341 nan 8.210 nan 0.000 0.516 47 H N 7.179 126.286 119.070 0.062 0.000 3.216 47 H HA -0.164 4.392 4.556 -0.000 0.000 0.283 47 H C 0.327 175.706 175.328 0.086 0.000 0.921 47 H CA 0.317 56.402 56.048 0.062 0.000 1.419 47 H CB 0.457 30.228 29.762 0.016 0.000 1.460 47 H HN 0.768 nan 8.280 nan 0.000 0.553 48 F N 4.609 124.572 119.950 0.021 0.000 2.234 48 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 48 F C 2.164 177.954 175.800 -0.017 0.000 1.087 48 F CA 1.183 59.158 58.000 -0.042 0.000 1.340 48 F CB -0.115 38.839 39.000 -0.077 0.000 1.031 48 F HN 0.457 nan 8.300 nan 0.000 0.500 49 V N 0.247 120.104 119.914 -0.095 0.000 2.867 49 V HA -0.218 3.902 4.120 -0.000 0.000 0.260 49 V C 1.444 177.396 176.094 -0.236 0.000 1.099 49 V CA 2.005 64.237 62.300 -0.113 0.000 1.122 49 V CB -0.439 31.206 31.823 -0.297 0.000 0.708 49 V HN 0.370 nan 8.190 nan 0.000 0.490 50 E N 0.153 120.184 120.200 -0.283 0.000 2.444 50 E HA 0.117 4.467 4.350 -0.000 0.000 0.191 50 E C 0.592 177.135 176.600 -0.094 0.000 1.041 50 E CA 0.088 56.348 56.400 -0.234 0.000 0.883 50 E CB 0.615 30.228 29.700 -0.145 0.000 1.024 50 E HN 0.670 nan 8.360 nan 0.000 0.470 51 V N -0.270 119.571 119.914 -0.122 0.000 3.185 51 V HA 0.087 4.207 4.120 -0.000 0.000 0.305 51 V C 0.694 176.830 176.094 0.069 0.000 1.090 51 V CA -1.157 61.079 62.300 -0.108 0.000 1.107 51 V CB 0.582 32.177 31.823 -0.379 0.000 1.061 51 V HN 0.079 nan 8.190 nan 0.000 0.480 52 N N 1.513 120.222 118.700 0.016 0.000 2.036 52 N HA -0.141 4.599 4.740 -0.000 0.000 0.288 52 N C 1.041 176.534 175.510 -0.028 0.000 1.293 52 N CA 0.972 54.021 53.050 -0.003 0.000 0.808 52 N CB 0.243 38.701 38.487 -0.049 0.000 1.040 52 N HN 0.838 nan 8.380 nan 0.000 0.489 53 K N 2.328 122.599 120.400 -0.215 0.000 2.127 53 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 53 K C 0.907 177.393 176.600 -0.190 0.000 1.047 53 K CA 1.301 57.352 56.287 -0.394 0.000 0.927 53 K CB 0.127 32.245 32.500 -0.636 0.000 0.716 53 K HN 0.580 nan 8.250 nan 0.000 0.450 54 E N 0.487 120.603 120.200 -0.139 0.000 2.502 54 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 54 E C 0.094 176.651 176.600 -0.072 0.000 1.062 54 E CA 0.319 56.660 56.400 -0.097 0.000 0.867 54 E CB 0.022 29.673 29.700 -0.081 0.000 0.888 54 E HN 0.323 nan 8.360 nan 0.000 0.510 55 L N 1.998 123.184 121.223 -0.062 0.000 2.315 55 L HA 0.144 4.484 4.340 -0.000 0.000 0.283 55 L C -0.025 176.894 176.870 0.081 0.000 1.089 55 L CA -0.627 54.193 54.840 -0.034 0.000 0.833 55 L CB 0.422 42.432 42.059 -0.081 0.000 1.170 55 L HN -0.019 nan 8.230 nan 0.000 0.442 56 L N 6.843 128.111 121.223 0.075 0.000 2.264 56 L HA 0.646 4.986 4.340 -0.000 0.000 0.289 56 L C -0.606 176.391 176.870 0.211 0.000 1.044 56 L CA 0.089 54.957 54.840 0.046 0.000 0.807 56 L CB 0.535 42.602 42.059 0.014 0.000 1.192 56 L HN 0.418 nan 8.230 nan 0.000 0.425 57 F N 1.425 121.381 119.950 0.010 0.000 2.817 57 F HA 0.402 4.929 4.527 -0.000 0.000 0.317 57 F C -0.829 174.996 175.800 0.041 0.000 1.168 57 F CA -1.374 56.653 58.000 0.045 0.000 0.911 57 F CB 0.458 39.521 39.000 0.106 0.000 1.337 57 F HN 0.333 nan 8.300 nan 0.000 0.464 58 D N 1.791 122.299 120.400 0.180 0.000 2.367 58 D HA 0.149 4.789 4.640 -0.000 0.000 0.255 58 D C 1.179 177.493 176.300 0.023 0.000 1.300 58 D CA 0.193 54.223 54.000 0.050 0.000 0.959 58 D CB 0.600 41.462 40.800 0.103 0.000 1.064 58 D HN 0.501 nan 8.370 nan 0.000 0.509 59 R N 3.006 123.340 120.500 -0.277 0.000 2.117 59 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 59 R C 1.795 178.091 176.300 -0.007 0.000 1.143 59 R CA 1.235 57.156 56.100 -0.299 0.000 0.968 59 R CB -0.659 29.428 30.300 -0.354 0.000 0.863 59 R HN 0.507 nan 8.270 nan 0.000 0.444 60 A N 1.460 124.278 122.820 -0.004 0.000 2.024 60 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 60 A C 1.732 179.363 177.584 0.078 0.000 1.164 60 A CA 1.288 53.341 52.037 0.028 0.000 0.643 60 A CB -0.172 18.835 19.000 0.012 0.000 0.806 60 A HN 0.202 nan 8.150 nan 0.000 0.451 61 E N -0.574 119.702 120.200 0.128 0.000 2.482 61 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 61 E C 1.772 178.472 176.600 0.166 0.000 1.047 61 E CA 0.751 57.228 56.400 0.128 0.000 0.869 61 E CB -0.265 29.507 29.700 0.120 0.000 0.836 61 E HN 0.608 nan 8.360 nan 0.000 0.520 62 G N 0.729 109.704 108.800 0.290 0.000 2.838 62 G HA2 0.058 4.018 3.960 -0.000 0.000 0.210 62 G HA3 0.058 4.018 3.960 -0.000 0.000 0.210 62 G C 0.858 175.862 174.900 0.173 0.000 1.153 62 G CA -0.356 44.945 45.100 0.336 0.000 0.778 62 G HN 0.100 nan 8.290 nan 0.000 0.539 63 I N 1.284 121.926 120.570 0.119 0.000 2.598 63 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 63 I C 1.560 177.819 176.117 0.237 0.000 1.140 63 I CA 1.032 62.425 61.300 0.155 0.000 1.420 63 I CB 0.809 38.867 38.000 0.096 0.000 1.387 63 I HN 0.248 nan 8.210 nan 0.000 0.553 64 G N 4.955 114.028 108.800 0.456 0.000 2.153 64 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 64 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 64 G C 0.208 175.183 174.900 0.124 0.000 0.994 64 G CA -0.020 45.176 45.100 0.160 0.000 0.698 64 G HN 0.654 nan 8.290 nan 0.000 0.521 65 R N -0.984 119.646 120.500 0.216 0.000 2.888 65 R HA 0.859 5.199 4.340 -0.000 0.000 0.264 65 R C 0.374 176.772 176.300 0.163 0.000 1.045 65 R CA -0.801 55.370 56.100 0.117 0.000 0.962 65 R CB 1.468 31.799 30.300 0.051 0.000 1.210 65 R HN 0.505 nan 8.270 nan 0.000 0.479 66 R N 0.136 120.664 120.500 0.047 0.000 2.795 66 R HA 0.436 4.776 4.340 -0.000 0.000 0.268 66 R C -1.182 175.082 176.300 -0.059 0.000 1.041 66 R CA -1.013 55.119 56.100 0.054 0.000 0.927 66 R CB 0.654 30.936 30.300 -0.030 0.000 1.235 66 R HN 0.272 nan 8.270 nan 0.000 0.463 67 L N 1.433 122.643 121.223 -0.022 0.000 2.490 67 L HA 0.091 4.431 4.340 -0.000 0.000 0.274 67 L C 0.429 177.244 176.870 -0.091 0.000 1.201 67 L CA -0.158 54.632 54.840 -0.083 0.000 0.869 67 L CB 0.219 42.284 42.059 0.010 0.000 1.123 67 L HN 0.636 nan 8.230 nan 0.000 0.484 68 N N 4.854 123.495 118.700 -0.097 0.000 3.303 68 N HA 0.254 4.994 4.740 -0.000 0.000 0.304 68 N C -0.809 174.673 175.510 -0.046 0.000 1.302 68 N CA -0.186 52.821 53.050 -0.073 0.000 1.213 68 N CB -0.306 38.138 38.487 -0.072 0.000 1.481 68 N HN 0.456 nan 8.380 nan 0.000 0.546 69 I N -3.054 117.500 120.570 -0.026 0.000 2.892 69 I HA 0.719 4.889 4.170 -0.000 0.000 0.306 69 I C -2.494 173.639 176.117 0.026 0.000 1.078 69 I CA -2.900 58.398 61.300 -0.003 0.000 1.032 69 I CB 1.770 39.772 38.000 0.004 0.000 1.229 69 I HN -0.118 nan 8.210 nan 0.000 0.435 70 P HA -0.032 nan 4.420 nan 0.000 0.264 70 P C -0.161 177.189 177.300 0.082 0.000 1.183 70 P CA 0.172 63.300 63.100 0.046 0.000 0.763 70 P CB 0.473 32.191 31.700 0.030 0.000 0.807 71 S N 2.838 118.605 115.700 0.112 0.000 2.596 71 S HA 0.243 4.713 4.470 -0.000 0.000 0.298 71 S C 1.466 176.110 174.600 0.073 0.000 1.255 71 S CA 1.057 59.343 58.200 0.143 0.000 1.083 71 S CB -1.409 61.842 63.200 0.084 0.000 0.837 71 S HN 0.899 nan 8.310 nan 0.000 0.499 72 G N 3.119 111.971 108.800 0.086 0.000 2.175 72 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 72 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 72 G C 0.274 175.207 174.900 0.055 0.000 0.982 72 G CA 0.511 45.642 45.100 0.050 0.000 0.641 72 G HN 1.385 nan 8.290 nan 0.000 0.527 73 T N -1.941 112.652 114.554 0.065 0.000 2.880 73 T HA 0.944 5.294 4.350 -0.000 0.000 0.279 73 T C 0.163 174.900 174.700 0.061 0.000 0.990 73 T CA 0.512 62.642 62.100 0.050 0.000 0.938 73 T CB 2.295 71.184 68.868 0.035 0.000 1.206 73 T HN 1.919 nan 8.240 nan 0.000 0.573 74 A N -0.309 122.537 122.820 0.044 0.000 2.587 74 A HA 0.851 5.171 4.320 -0.000 0.000 0.293 74 A C -0.706 176.893 177.584 0.024 0.000 1.087 74 A CA -0.782 51.288 52.037 0.054 0.000 0.692 74 A CB 1.107 20.142 19.000 0.059 0.000 1.291 74 A HN 1.495 nan 8.150 nan 0.000 0.407 75 A N 0.670 123.512 122.820 0.038 0.000 2.317 75 A HA 0.772 5.092 4.320 -0.000 0.000 0.327 75 A C 0.011 177.551 177.584 -0.075 0.000 1.178 75 A CA -0.518 51.485 52.037 -0.057 0.000 0.817 75 A CB 0.643 19.609 19.000 -0.058 0.000 1.189 75 A HN 0.885 nan 8.150 nan 0.000 0.489 76 R N 1.860 122.240 120.500 -0.199 0.000 2.445 76 R HA 0.617 4.957 4.340 -0.000 0.000 0.308 76 R C -1.952 174.175 176.300 -0.289 0.000 0.961 76 R CA -0.403 55.628 56.100 -0.114 0.000 0.862 76 R CB 0.728 30.996 30.300 -0.053 0.000 1.144 76 R HN 0.565 nan 8.270 nan 0.000 0.447 77 F N 3.423 123.389 119.950 0.027 0.000 2.382 77 F HA 0.297 4.823 4.527 -0.000 0.000 0.361 77 F C 0.295 176.108 175.800 0.022 0.000 1.109 77 F CA -0.825 57.192 58.000 0.028 0.000 1.031 77 F CB 1.314 40.336 39.000 0.036 0.000 1.234 77 F HN 0.307 nan 8.300 nan 0.000 0.445 78 E N 3.226 123.509 120.200 0.138 0.000 2.409 78 E HA 0.137 4.487 4.350 -0.000 0.000 0.257 78 E C -2.389 174.275 176.600 0.108 0.000 1.150 78 E CA -1.949 54.509 56.400 0.096 0.000 0.942 78 E CB 0.028 29.760 29.700 0.053 0.000 0.979 78 E HN 0.195 nan 8.360 nan 0.000 0.447 79 P HA -0.018 nan 4.420 nan 0.000 0.260 79 P C 0.644 177.979 177.300 0.058 0.000 1.185 79 P CA 1.190 64.325 63.100 0.058 0.000 0.763 79 P CB 0.081 31.804 31.700 0.038 0.000 0.776 80 G N 2.043 110.879 108.800 0.061 0.000 2.179 80 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 80 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 80 G C 0.146 175.093 174.900 0.078 0.000 0.977 80 G CA -0.056 45.078 45.100 0.057 0.000 0.641 80 G HN 0.611 nan 8.290 nan 0.000 0.533 81 E N 0.720 120.989 120.200 0.114 0.000 2.289 81 E HA 0.490 4.840 4.350 -0.000 0.000 0.278 81 E C -0.054 176.665 176.600 0.199 0.000 1.032 81 E CA -0.429 56.052 56.400 0.136 0.000 0.854 81 E CB 0.431 30.212 29.700 0.135 0.000 1.046 81 E HN 0.410 nan 8.360 nan 0.000 0.409 82 E N 5.663 125.954 120.200 0.153 0.000 2.187 82 E HA 0.409 4.759 4.350 -0.000 0.000 0.268 82 E C -0.778 175.908 176.600 0.144 0.000 0.896 82 E CA -0.622 55.882 56.400 0.173 0.000 0.766 82 E CB 0.936 30.704 29.700 0.114 0.000 1.142 82 E HN 0.589 nan 8.360 nan 0.000 0.408 83 M N 1.102 120.811 119.600 0.183 0.000 2.721 83 M HA 0.506 4.986 4.480 -0.000 0.000 0.271 83 M C -1.400 174.962 176.300 0.103 0.000 1.259 83 M CA -0.965 54.389 55.300 0.090 0.000 0.835 83 M CB 1.954 34.549 32.600 -0.008 0.000 1.689 83 M HN 0.213 nan 8.290 nan 0.000 0.470 84 E N 1.385 121.607 120.200 0.036 0.000 2.266 84 E HA 0.608 4.958 4.350 -0.000 0.000 0.277 84 E C -0.814 175.776 176.600 -0.017 0.000 1.018 84 E CA -0.886 55.525 56.400 0.018 0.000 0.840 84 E CB 2.453 32.151 29.700 -0.002 0.000 1.082 84 E HN 0.548 nan 8.360 nan 0.000 0.395 85 V N -0.709 119.181 119.914 -0.040 0.000 3.040 85 V HA 0.520 4.640 4.120 -0.000 0.000 0.312 85 V C -0.596 175.415 176.094 -0.139 0.000 1.115 85 V CA -1.008 61.236 62.300 -0.094 0.000 0.998 85 V CB 1.927 33.690 31.823 -0.100 0.000 1.042 85 V HN 0.729 nan 8.190 nan 0.000 0.433 86 E N 1.908 122.026 120.200 -0.138 0.000 2.151 86 E HA 0.648 4.998 4.350 -0.000 0.000 0.275 86 E C -1.345 175.147 176.600 -0.180 0.000 0.936 86 E CA -0.739 55.579 56.400 -0.136 0.000 0.777 86 E CB 1.650 31.296 29.700 -0.089 0.000 1.108 86 E HN 0.765 nan 8.360 nan 0.000 0.401 87 L N 2.668 123.771 121.223 -0.201 0.000 2.344 87 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 87 L C 0.481 177.279 176.870 -0.120 0.000 1.035 87 L CA -0.720 53.997 54.840 -0.205 0.000 0.807 87 L CB 1.828 43.730 42.059 -0.260 0.000 1.237 87 L HN 0.505 nan 8.230 nan 0.000 0.442 88 T N -0.393 114.101 114.554 -0.101 0.000 2.926 88 T HA 0.329 4.679 4.350 -0.000 0.000 0.289 88 T C -0.669 174.000 174.700 -0.052 0.000 1.054 88 T CA -0.680 61.379 62.100 -0.069 0.000 1.015 88 T CB 1.400 70.227 68.868 -0.067 0.000 1.167 88 T HN 0.476 nan 8.240 nan 0.000 0.526 89 E N 2.008 122.187 120.200 -0.036 0.000 2.331 89 E HA 0.291 4.641 4.350 -0.000 0.000 0.272 89 E C -0.056 176.527 176.600 -0.027 0.000 1.036 89 E CA -0.272 56.116 56.400 -0.020 0.000 0.864 89 E CB 0.899 30.590 29.700 -0.014 0.000 1.035 89 E HN 0.518 nan 8.360 nan 0.000 0.408 90 L N 1.395 122.606 121.223 -0.020 0.000 2.467 90 L HA 0.195 4.535 4.340 -0.000 0.000 0.270 90 L C 1.200 178.058 176.870 -0.019 0.000 1.205 90 L CA 0.139 54.962 54.840 -0.029 0.000 0.828 90 L CB 0.257 42.285 42.059 -0.051 0.000 1.101 90 L HN 0.590 nan 8.230 nan 0.000 0.479 91 G N -0.015 108.781 108.800 -0.006 0.000 3.039 91 G HA2 0.609 4.569 3.960 -0.000 0.000 0.159 91 G HA3 0.609 4.569 3.960 -0.000 0.000 0.159 91 G C 0.310 175.215 174.900 0.007 0.000 1.284 91 G CA -0.129 44.973 45.100 0.004 0.000 0.996 91 G HN 0.974 nan 8.290 nan 0.000 0.592 92 G N 0.295 109.104 108.800 0.016 0.000 2.634 92 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.309 92 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.309 92 G C 0.936 175.845 174.900 0.014 0.000 1.265 92 G CA 0.743 45.855 45.100 0.019 0.000 0.998 92 G HN 0.723 nan 8.290 nan 0.000 0.551 93 N N 1.781 120.493 118.700 0.021 0.000 2.467 93 N HA 0.030 4.770 4.740 -0.000 0.000 0.184 93 N C 0.997 176.506 175.510 -0.001 0.000 1.106 93 N CA 0.848 53.910 53.050 0.021 0.000 0.892 93 N CB -0.092 38.424 38.487 0.048 0.000 0.969 93 N HN 0.636 nan 8.380 nan 0.000 0.454 94 R N 0.902 121.390 120.500 -0.020 0.000 3.188 94 R HA -0.180 4.160 4.340 -0.000 0.000 0.247 94 R C -0.982 175.258 176.300 -0.100 0.000 0.918 94 R CA 0.698 56.762 56.100 -0.060 0.000 0.629 94 R CB -1.748 28.526 30.300 -0.044 0.000 1.087 94 R HN 0.428 nan 8.270 nan 0.000 0.462 95 E N -0.391 119.739 120.200 -0.117 0.000 2.293 95 E HA 0.559 4.909 4.350 -0.000 0.000 0.270 95 E C -0.854 175.560 176.600 -0.309 0.000 0.879 95 E CA -0.999 55.268 56.400 -0.222 0.000 0.756 95 E CB 2.841 32.486 29.700 -0.093 0.000 1.208 95 E HN -0.040 nan 8.360 nan 0.000 0.428 96 V N 3.025 122.613 119.914 -0.543 0.000 2.638 96 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 96 V C -1.190 174.529 176.094 -0.626 0.000 1.052 96 V CA -0.762 61.288 62.300 -0.417 0.000 0.885 96 V CB 0.957 32.551 31.823 -0.382 0.000 0.999 96 V HN 0.535 nan 8.190 nan 0.000 0.424 97 F N 1.891 121.834 119.950 -0.010 0.000 2.563 97 F HA 0.850 5.377 4.527 0.000 0.000 0.316 97 F C 0.964 176.774 175.800 0.016 0.000 1.076 97 F CA 0.453 58.456 58.000 0.004 0.000 0.921 97 F CB 2.042 41.043 39.000 0.001 0.000 1.209 97 F HN 0.876 nan 8.300 nan 0.000 0.462 98 G N 2.220 111.133 108.800 0.189 0.000 2.550 98 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.277 98 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.277 98 G C 0.729 175.678 174.900 0.081 0.000 1.190 98 G CA 0.219 45.391 45.100 0.119 0.000 0.971 98 G HN 1.047 nan 8.290 nan 0.000 0.559 99 I N -2.361 118.254 120.570 0.075 0.000 4.897 99 I HA -0.362 3.808 4.170 -0.000 0.000 0.038 99 I C 1.866 178.013 176.117 0.049 0.000 0.635 99 I CA 2.454 63.792 61.300 0.063 0.000 0.266 99 I CB -1.699 36.343 38.000 0.070 0.000 0.351 99 I HN 0.885 nan 8.210 nan 0.000 0.150 100 S N 0.027 115.742 115.700 0.025 0.000 2.539 100 S HA 0.092 4.562 4.470 -0.000 0.000 0.221 100 S C 0.037 174.633 174.600 -0.006 0.000 0.987 100 S CA 0.422 58.632 58.200 0.015 0.000 0.929 100 S CB 0.253 63.429 63.200 -0.040 0.000 0.832 100 S HN 0.596 nan 8.310 nan 0.000 0.492 101 D N 0.776 121.179 120.400 0.005 0.000 2.800 101 D HA -0.138 4.502 4.640 -0.000 0.000 0.232 101 D C 0.464 176.743 176.300 -0.034 0.000 1.137 101 D CA 0.396 54.401 54.000 0.008 0.000 0.718 101 D CB -1.439 39.378 40.800 0.028 0.000 1.084 101 D HN 0.385 nan 8.370 nan 0.000 0.432 102 L N -0.997 120.178 121.223 -0.080 0.000 2.416 102 L HA 0.021 4.361 4.340 -0.000 0.000 0.216 102 L C 2.135 178.963 176.870 -0.070 0.000 1.098 102 L CA 0.880 55.647 54.840 -0.123 0.000 0.840 102 L CB 0.171 42.076 42.059 -0.256 0.000 0.981 102 L HN 0.018 nan 8.230 nan 0.000 0.462 103 T N -2.331 112.197 114.554 -0.043 0.000 3.286 103 T HA 0.110 4.460 4.350 -0.000 0.000 0.237 103 T C 0.433 175.057 174.700 -0.127 0.000 0.969 103 T CA -0.280 61.782 62.100 -0.063 0.000 1.298 103 T CB 0.095 68.944 68.868 -0.031 0.000 1.053 103 T HN 0.057 nan 8.240 nan 0.000 0.402 104 N N 2.233 120.823 118.700 -0.183 0.000 2.669 104 N HA -0.111 4.629 4.740 -0.000 0.000 0.266 104 N C 0.149 175.489 175.510 -0.283 0.000 1.024 104 N CA 1.257 54.208 53.050 -0.165 0.000 0.766 104 N CB -1.212 37.315 38.487 0.068 0.000 0.898 104 N HN 0.869 nan 8.380 nan 0.000 0.548 105 G N -1.598 106.747 108.800 -0.758 0.000 2.403 105 G HA2 0.127 4.087 3.960 -0.000 0.000 0.223 105 G HA3 0.127 4.087 3.960 -0.000 0.000 0.223 105 G C -0.878 173.778 174.900 -0.405 0.000 1.287 105 G CA 0.028 44.847 45.100 -0.469 0.000 0.982 105 G HN 0.438 nan 8.290 nan 0.000 0.471 106 S N -0.436 115.158 115.700 -0.176 0.000 2.562 106 S HA 0.311 4.781 4.470 -0.000 0.000 0.281 106 S C 1.834 176.358 174.600 -0.126 0.000 1.333 106 S CA 0.431 58.553 58.200 -0.129 0.000 1.052 106 S CB 1.129 64.296 63.200 -0.056 0.000 0.884 106 S HN 1.888 nan 8.310 nan 0.000 0.506 107 V N 1.495 121.337 119.914 -0.119 0.000 3.510 107 V HA 0.107 4.227 4.120 -0.000 0.000 0.270 107 V C 1.207 177.292 176.094 -0.015 0.000 1.201 107 V CA 1.042 63.302 62.300 -0.066 0.000 1.166 107 V CB -0.650 31.120 31.823 -0.089 0.000 0.825 107 V HN 0.707 nan 8.190 nan 0.000 0.484 108 D N 1.396 121.781 120.400 -0.025 0.000 2.269 108 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 108 D C 0.699 176.995 176.300 -0.007 0.000 0.963 108 D CA 0.812 54.805 54.000 -0.011 0.000 0.864 108 D CB -0.362 40.431 40.800 -0.012 0.000 0.936 108 D HN 0.511 nan 8.370 nan 0.000 0.505 109 N N 1.589 120.281 118.700 -0.014 0.000 3.178 109 N HA 0.032 4.772 4.740 -0.000 0.000 0.300 109 N C 0.967 176.472 175.510 -0.008 0.000 1.242 109 N CA 0.059 53.102 53.050 -0.012 0.000 1.192 109 N CB 0.557 39.032 38.487 -0.020 0.000 1.463 109 N HN 0.234 nan 8.380 nan 0.000 0.539 110 K N 0.862 121.261 120.400 -0.002 0.000 2.057 110 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 110 K C 1.360 177.954 176.600 -0.010 0.000 1.049 110 K CA 1.084 57.371 56.287 -0.000 0.000 0.931 110 K CB 0.232 32.735 32.500 0.005 0.000 0.714 110 K HN 0.411 nan 8.250 nan 0.000 0.440 111 E N 0.786 120.980 120.200 -0.010 0.000 2.110 111 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 111 E C 2.023 178.613 176.600 -0.017 0.000 0.988 111 E CA 0.909 57.301 56.400 -0.012 0.000 0.804 111 E CB -0.106 29.589 29.700 -0.009 0.000 0.745 111 E HN 0.129 nan 8.360 nan 0.000 0.458 112 L N 1.079 122.292 121.223 -0.016 0.000 2.093 112 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 112 L C 2.031 178.883 176.870 -0.030 0.000 1.085 112 L CA 1.352 56.181 54.840 -0.019 0.000 0.755 112 L CB -0.148 41.901 42.059 -0.016 0.000 0.904 112 L HN 0.065 nan 8.230 nan 0.000 0.435 113 I N -0.946 119.604 120.570 -0.034 0.000 2.179 113 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 113 I C 2.328 178.401 176.117 -0.073 0.000 1.088 113 I CA 1.468 62.736 61.300 -0.054 0.000 1.357 113 I CB -0.355 37.622 38.000 -0.038 0.000 1.051 113 I HN 0.239 nan 8.210 nan 0.000 0.409 114 L N 0.007 121.197 121.223 -0.055 0.000 2.093 114 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 114 L C 2.686 179.530 176.870 -0.044 0.000 1.085 114 L CA 1.273 56.079 54.840 -0.057 0.000 0.755 114 L CB -0.645 41.388 42.059 -0.043 0.000 0.904 114 L HN 0.353 nan 8.230 nan 0.000 0.435 115 Q N 0.509 120.290 119.800 -0.032 0.000 2.061 115 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 115 Q C 2.370 178.359 176.000 -0.018 0.000 0.984 115 Q CA 1.746 57.537 55.803 -0.021 0.000 0.846 115 Q CB 0.073 28.801 28.738 -0.016 0.000 0.902 115 Q HN 0.412 nan 8.270 nan 0.000 0.421 116 R N -0.265 120.217 120.500 -0.030 0.000 2.075 116 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 116 R C 2.364 178.653 176.300 -0.018 0.000 1.126 116 R CA 1.145 57.229 56.100 -0.026 0.000 0.963 116 R CB -0.373 29.898 30.300 -0.049 0.000 0.858 116 R HN 0.300 nan 8.270 nan 0.000 0.435 117 A N 1.479 124.259 122.820 -0.067 0.000 1.902 117 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 117 A C 2.069 179.707 177.584 0.090 0.000 1.181 117 A CA 1.548 53.555 52.037 -0.051 0.000 0.623 117 A CB -0.367 18.538 19.000 -0.159 0.000 0.818 117 A HN 0.238 nan 8.150 nan 0.000 0.443 118 K N -0.290 120.123 120.400 0.021 0.000 2.057 118 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 118 K C 2.022 178.639 176.600 0.028 0.000 1.050 118 K CA 1.677 57.974 56.287 0.017 0.000 0.935 118 K CB -0.132 32.363 32.500 -0.009 0.000 0.715 118 K HN 0.497 nan 8.250 nan 0.000 0.439 119 E N 0.685 120.902 120.200 0.029 0.000 2.110 119 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 119 E C 1.440 178.065 176.600 0.041 0.000 0.988 119 E CA 1.116 57.531 56.400 0.026 0.000 0.804 119 E CB -0.016 29.696 29.700 0.020 0.000 0.745 119 E HN 0.362 nan 8.360 nan 0.000 0.458 120 L N -0.545 120.736 121.223 0.096 0.000 2.611 120 L HA 0.298 4.638 4.340 -0.000 0.000 0.229 120 L C 1.125 178.006 176.870 0.018 0.000 1.137 120 L CA 0.223 55.131 54.840 0.113 0.000 0.901 120 L CB 0.058 42.283 42.059 0.275 0.000 1.098 120 L HN 0.426 nan 8.230 nan 0.000 0.456 121 G N -0.722 108.084 108.800 0.009 0.000 2.160 121 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 121 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 121 G C -0.183 174.612 174.900 -0.174 0.000 1.022 121 G CA -0.401 44.648 45.100 -0.085 0.000 0.741 121 G HN 0.282 nan 8.290 nan 0.000 0.508 122 Y N 1.126 121.370 120.300 -0.094 0.000 2.531 122 Y HA 0.338 4.888 4.550 -0.000 0.000 0.347 122 Y C 1.395 177.192 175.900 -0.172 0.000 1.024 122 Y CA -0.045 57.977 58.100 -0.130 0.000 1.306 122 Y CB 0.595 38.970 38.460 -0.142 0.000 1.149 122 Y HN 0.124 nan 8.280 nan 0.000 0.527 123 K N 1.841 122.179 120.400 -0.104 0.000 2.448 123 K HA 0.267 4.587 4.320 -0.000 0.000 0.278 123 K C 0.933 177.406 176.600 -0.212 0.000 1.009 123 K CA 0.886 57.096 56.287 -0.129 0.000 0.995 123 K CB 0.291 32.725 32.500 -0.111 0.000 0.917 123 K HN 1.010 nan 8.250 nan 0.000 0.481 124 G N 0.919 109.620 108.800 -0.166 0.000 2.148 124 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.203 124 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.203 124 G C -0.133 174.667 174.900 -0.166 0.000 0.993 124 G CA -0.472 44.515 45.100 -0.189 0.000 0.661 124 G HN 0.414 nan 8.290 nan 0.000 0.518 125 V N 2.787 122.627 119.914 -0.123 0.000 2.439 125 V HA 0.545 4.665 4.120 -0.000 0.000 0.271 125 V C 0.772 176.830 176.094 -0.060 0.000 1.040 125 V CA 0.978 63.223 62.300 -0.091 0.000 1.002 125 V CB 0.465 32.248 31.823 -0.067 0.000 1.000 125 V HN 1.183 nan 8.190 nan 0.000 0.477 126 E N 0.000 120.168 120.200 -0.053 0.000 2.725 126 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 126 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 126 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440