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 2csl_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAVKTDRAPA AIGPYAQAVK AGGFVFVSGQ IPLAPDGSLV EGDIRVQTER DATA SEQUENCE VXENLKAVLE AAGSGLSRVV QTTCFLADXE DFPGFNEVYA RYFTPPYPAR DATA SEQUENCE ATVAVKALPR GVRVEVACVA LAE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.636 176.600 0.060 0.000 1.382 2 E CA 0.000 56.431 56.400 0.052 0.000 0.976 2 E CB 0.000 29.727 29.700 0.045 0.000 0.812 3 A N 2.604 125.450 122.820 0.044 0.000 2.351 3 A HA 0.554 4.874 4.320 -0.000 0.000 0.257 3 A C -0.310 177.298 177.584 0.039 0.000 1.087 3 A CA -0.345 51.718 52.037 0.043 0.000 0.798 3 A CB 0.882 19.894 19.000 0.021 0.000 1.033 3 A HN 0.311 nan 8.150 nan 0.000 0.488 4 V N 2.118 122.060 119.914 0.046 0.000 2.435 4 V HA 0.514 4.634 4.120 -0.000 0.000 0.290 4 V C 0.179 176.288 176.094 0.024 0.000 1.030 4 V CA -0.505 61.819 62.300 0.039 0.000 0.881 4 V CB 1.332 33.187 31.823 0.054 0.000 0.983 4 V HN 0.912 nan 8.190 nan 0.000 0.445 5 K N 2.253 122.662 120.400 0.015 0.000 2.482 5 K HA 0.721 5.041 4.320 -0.000 0.000 0.251 5 K C -1.143 175.461 176.600 0.007 0.000 0.936 5 K CA -0.319 55.970 56.287 0.003 0.000 0.791 5 K CB 2.189 34.685 32.500 -0.008 0.000 1.213 5 K HN 0.815 nan 8.250 nan 0.000 0.428 6 T N 1.384 115.943 114.554 0.007 0.000 2.942 6 T HA 0.215 4.564 4.350 -0.000 0.000 0.327 6 T C -0.619 174.085 174.700 0.007 0.000 1.360 6 T CA -0.569 61.536 62.100 0.008 0.000 1.055 6 T CB 1.173 70.049 68.868 0.013 0.000 1.261 6 T HN 0.636 nan 8.240 nan 0.000 0.485 7 D N 1.726 122.129 120.400 0.006 0.000 2.323 7 D HA 0.124 4.764 4.640 -0.000 0.000 0.209 7 D C 1.671 177.976 176.300 0.009 0.000 0.973 7 D CA 0.096 54.099 54.000 0.006 0.000 0.874 7 D CB 0.162 40.964 40.800 0.004 0.000 0.930 7 D HN 0.393 nan 8.370 nan 0.000 0.521 8 R N 0.389 120.895 120.500 0.009 0.000 2.346 8 R HA 0.357 4.697 4.340 -0.000 0.000 0.199 8 R C -0.044 176.263 176.300 0.012 0.000 1.015 8 R CA 0.139 56.245 56.100 0.009 0.000 1.058 8 R CB 0.156 30.460 30.300 0.008 0.000 0.921 8 R HN 0.145 nan 8.270 nan 0.000 0.475 9 A N 0.757 123.587 122.820 0.017 0.000 2.572 9 A HA 0.480 4.800 4.320 -0.000 0.000 0.295 9 A C -2.732 174.871 177.584 0.031 0.000 1.072 9 A CA -1.915 50.137 52.037 0.024 0.000 0.691 9 A CB 1.275 20.293 19.000 0.030 0.000 1.291 9 A HN -0.161 nan 8.150 nan 0.000 0.404 10 P HA 0.146 nan 4.420 nan 0.000 0.259 10 P C 0.123 177.454 177.300 0.051 0.000 1.155 10 P CA 0.984 64.113 63.100 0.050 0.000 0.759 10 P CB 0.306 32.046 31.700 0.067 0.000 0.753 11 A N 4.223 127.061 122.820 0.030 0.000 2.483 11 A HA 0.421 4.741 4.320 -0.000 0.000 0.238 11 A C 0.674 178.250 177.584 -0.013 0.000 1.070 11 A CA 0.129 52.166 52.037 0.001 0.000 0.770 11 A CB -0.046 18.948 19.000 -0.010 0.000 1.008 11 A HN 0.554 nan 8.150 nan 0.000 0.497 12 A N 3.023 125.774 122.820 -0.117 0.000 2.666 12 A HA 0.494 4.813 4.320 -0.000 0.000 0.312 12 A C -0.037 177.322 177.584 -0.375 0.000 1.471 12 A CA -0.336 51.469 52.037 -0.387 0.000 1.134 12 A CB -0.588 18.026 19.000 -0.644 0.000 1.129 12 A HN 0.561 nan 8.150 nan 0.000 0.539 13 I N 2.842 123.322 120.570 -0.150 0.000 2.256 13 I HA 0.518 4.687 4.170 -0.000 0.000 0.294 13 I C 0.863 176.980 176.117 0.001 0.000 1.127 13 I CA 0.521 61.783 61.300 -0.064 0.000 1.247 13 I CB -0.754 37.255 38.000 0.014 0.000 1.460 13 I HN 0.755 nan 8.210 nan 0.000 0.511 14 G N 7.866 116.612 108.800 -0.091 0.000 2.356 14 G HA2 0.138 4.098 3.960 -0.000 0.000 0.288 14 G HA3 0.138 4.098 3.960 -0.000 0.000 0.288 14 G C -2.818 172.075 174.900 -0.011 0.000 1.302 14 G CA -0.650 44.481 45.100 0.052 0.000 0.887 14 G HN 0.213 nan 8.290 nan 0.000 0.521 15 P HA 0.258 nan 4.420 nan 0.000 0.285 15 P C -0.678 176.725 177.300 0.173 0.000 1.521 15 P CA 0.650 63.813 63.100 0.104 0.000 0.792 15 P CB -0.912 30.848 31.700 0.100 0.000 1.613 16 Y N -3.132 117.170 120.300 0.004 0.000 2.644 16 Y HA 0.806 5.356 4.550 -0.000 0.000 0.338 16 Y C -1.090 174.820 175.900 0.017 0.000 1.119 16 Y CA -2.135 55.971 58.100 0.009 0.000 1.060 16 Y CB 0.755 39.220 38.460 0.009 0.000 1.294 16 Y HN -0.152 nan 8.280 nan 0.000 0.472 17 A N 1.149 124.005 122.820 0.061 0.000 2.356 17 A HA 0.411 4.731 4.320 -0.000 0.000 0.323 17 A C 0.200 177.866 177.584 0.135 0.000 1.119 17 A CA -0.978 51.052 52.037 -0.012 0.000 0.790 17 A CB 1.616 20.636 19.000 0.032 0.000 1.273 17 A HN 0.967 nan 8.150 nan 0.000 0.452 18 Q N -0.183 119.665 119.800 0.080 0.000 2.181 18 Q HA 0.126 4.466 4.340 -0.000 0.000 0.205 18 Q C 0.569 176.659 176.000 0.151 0.000 0.980 18 Q CA 1.527 57.417 55.803 0.144 0.000 0.862 18 Q CB -0.087 28.702 28.738 0.085 0.000 0.905 18 Q HN 0.931 nan 8.270 nan 0.000 0.429 19 A N -0.810 122.088 122.820 0.130 0.000 2.597 19 A HA 0.559 4.878 4.320 -0.000 0.000 0.292 19 A C -1.643 176.030 177.584 0.147 0.000 1.057 19 A CA -0.708 51.420 52.037 0.151 0.000 0.674 19 A CB 1.456 20.532 19.000 0.127 0.000 1.278 19 A HN -0.058 nan 8.150 nan 0.000 0.416 20 V N 1.581 121.618 119.914 0.206 0.000 2.588 20 V HA 0.442 4.562 4.120 -0.000 0.000 0.304 20 V C -0.222 176.029 176.094 0.262 0.000 1.042 20 V CA -0.669 61.754 62.300 0.205 0.000 0.877 20 V CB 1.953 33.891 31.823 0.191 0.000 0.996 20 V HN 0.790 nan 8.190 nan 0.000 0.425 21 K N 3.299 123.808 120.400 0.182 0.000 2.234 21 K HA 0.810 5.130 4.320 -0.000 0.000 0.277 21 K C -0.434 176.283 176.600 0.195 0.000 1.038 21 K CA -0.142 56.245 56.287 0.166 0.000 0.888 21 K CB 1.605 34.163 32.500 0.096 0.000 1.091 21 K HN 0.881 nan 8.250 nan 0.000 0.467 22 A N 1.215 124.198 122.820 0.272 0.000 2.577 22 A HA 0.558 4.877 4.320 -0.000 0.000 0.297 22 A C 0.265 178.042 177.584 0.321 0.000 1.060 22 A CA -0.138 52.061 52.037 0.270 0.000 0.697 22 A CB 1.273 20.436 19.000 0.273 0.000 1.281 22 A HN 0.721 nan 8.150 nan 0.000 0.402 23 G N 0.200 109.132 108.800 0.220 0.000 2.361 23 G HA2 0.157 4.116 3.960 -0.000 0.000 0.294 23 G HA3 0.157 4.116 3.960 -0.000 0.000 0.294 23 G C 1.780 176.792 174.900 0.188 0.000 1.004 23 G CA 1.922 47.154 45.100 0.221 0.000 0.870 23 G HN 2.973 nan 8.290 nan 0.000 0.510 24 G N -2.895 105.940 108.800 0.058 0.000 2.217 24 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.246 24 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.246 24 G C 0.318 174.997 174.900 -0.369 0.000 0.990 24 G CA 0.545 45.540 45.100 -0.174 0.000 0.627 24 G HN 1.150 nan 8.290 nan 0.000 0.522 25 F N -0.528 119.392 119.950 -0.050 0.000 2.572 25 F HA 0.768 5.295 4.527 -0.000 0.000 0.342 25 F C 0.361 176.012 175.800 -0.248 0.000 1.064 25 F CA -1.169 56.697 58.000 -0.223 0.000 1.008 25 F CB 2.108 40.820 39.000 -0.479 0.000 1.303 25 F HN -0.010 nan 8.300 nan 0.000 0.492 26 V N 1.763 121.603 119.914 -0.124 0.000 2.407 26 V HA 0.337 4.457 4.120 -0.000 0.000 0.291 26 V C -1.116 174.844 176.094 -0.224 0.000 1.018 26 V CA -0.835 61.421 62.300 -0.073 0.000 0.842 26 V CB 1.198 33.022 31.823 0.002 0.000 0.996 26 V HN 0.441 nan 8.190 nan 0.000 0.426 27 F N 3.889 123.912 119.950 0.122 0.000 2.361 27 F HA 0.542 5.068 4.527 -0.000 0.000 0.364 27 F C 0.248 176.105 175.800 0.095 0.000 1.120 27 F CA -0.687 57.371 58.000 0.096 0.000 1.102 27 F CB 1.547 40.592 39.000 0.074 0.000 1.183 27 F HN 0.196 nan 8.300 nan 0.000 0.476 28 V N 2.871 122.911 119.914 0.209 0.000 2.439 28 V HA 0.304 4.423 4.120 -0.000 0.000 0.282 28 V C 0.289 176.489 176.094 0.176 0.000 1.039 28 V CA -0.778 61.627 62.300 0.174 0.000 0.913 28 V CB 1.397 33.302 31.823 0.136 0.000 0.983 28 V HN 0.769 nan 8.190 nan 0.000 0.460 29 S N 2.699 118.499 115.700 0.167 0.000 2.584 29 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 29 S C 0.825 175.489 174.600 0.107 0.000 1.346 29 S CA -0.006 58.275 58.200 0.135 0.000 1.018 29 S CB 0.886 64.187 63.200 0.169 0.000 0.899 29 S HN 1.121 nan 8.310 nan 0.000 0.542 30 G N 1.908 110.744 108.800 0.060 0.000 2.299 30 G HA2 0.214 4.174 3.960 -0.000 0.000 0.256 30 G HA3 0.214 4.174 3.960 -0.000 0.000 0.256 30 G C -0.336 174.596 174.900 0.053 0.000 1.259 30 G CA -0.347 44.795 45.100 0.070 0.000 0.943 30 G HN 0.463 nan 8.290 nan 0.000 0.479 31 Q N 1.062 120.917 119.800 0.091 0.000 2.230 31 Q HA 0.423 4.762 4.340 -0.000 0.000 0.253 31 Q C 0.448 176.489 176.000 0.068 0.000 0.919 31 Q CA -0.555 55.293 55.803 0.076 0.000 0.908 31 Q CB 2.328 31.114 28.738 0.081 0.000 1.245 31 Q HN 0.635 nan 8.270 nan 0.000 0.437 32 I N -1.391 119.207 120.570 0.046 0.000 3.067 32 I HA 0.502 4.672 4.170 -0.000 0.000 0.312 32 I C -2.432 173.708 176.117 0.038 0.000 1.073 32 I CA -3.044 58.280 61.300 0.039 0.000 1.016 32 I CB 0.886 38.895 38.000 0.015 0.000 1.227 32 I HN 0.201 nan 8.210 nan 0.000 0.456 33 P HA 0.259 nan 4.420 nan 0.000 0.251 33 P C -0.584 176.731 177.300 0.025 0.000 1.624 33 P CA 0.523 63.642 63.100 0.032 0.000 0.907 33 P CB -0.390 31.331 31.700 0.034 0.000 1.867 34 L N 0.182 121.421 121.223 0.026 0.000 2.296 34 L HA 0.573 4.913 4.340 -0.000 0.000 0.286 34 L C 0.806 177.690 176.870 0.023 0.000 1.023 34 L CA -1.098 53.758 54.840 0.026 0.000 0.812 34 L CB 1.503 43.581 42.059 0.032 0.000 1.223 34 L HN 0.044 nan 8.230 nan 0.000 0.421 35 A N 4.925 127.757 122.820 0.020 0.000 2.366 35 A HA 0.388 4.707 4.320 -0.000 0.000 0.249 35 A C -1.694 175.901 177.584 0.019 0.000 1.084 35 A CA -1.088 50.959 52.037 0.017 0.000 0.794 35 A CB 0.029 19.038 19.000 0.015 0.000 1.034 35 A HN 0.623 nan 8.150 nan 0.000 0.491 36 P HA -0.237 nan 4.420 nan 0.000 0.216 36 P C 0.629 177.939 177.300 0.017 0.000 1.154 36 P CA 2.019 65.129 63.100 0.017 0.000 0.865 36 P CB -0.101 31.607 31.700 0.013 0.000 0.789 37 D N -2.387 118.022 120.400 0.014 0.000 2.350 37 D HA -0.004 4.636 4.640 -0.000 0.000 0.216 37 D C 1.430 177.739 176.300 0.015 0.000 0.968 37 D CA 1.228 55.235 54.000 0.013 0.000 0.894 37 D CB -0.882 39.925 40.800 0.011 0.000 0.909 37 D HN 0.286 nan 8.370 nan 0.000 0.520 38 G N -0.447 108.365 108.800 0.019 0.000 2.218 38 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 38 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 38 G C 0.449 175.361 174.900 0.021 0.000 0.994 38 G CA 0.162 45.275 45.100 0.023 0.000 0.637 38 G HN 0.861 nan 8.290 nan 0.000 0.505 39 S N 0.899 116.609 115.700 0.017 0.000 2.593 39 S HA 0.635 5.104 4.470 -0.000 0.000 0.269 39 S C 0.450 175.061 174.600 0.017 0.000 1.334 39 S CA -0.569 57.641 58.200 0.015 0.000 1.015 39 S CB 1.787 64.995 63.200 0.013 0.000 0.912 39 S HN 0.851 nan 8.310 nan 0.000 0.541 40 L N 3.079 124.311 121.223 0.015 0.000 2.276 40 L HA 0.427 4.767 4.340 -0.000 0.000 0.286 40 L C -0.826 176.053 176.870 0.016 0.000 1.061 40 L CA -0.444 54.405 54.840 0.016 0.000 0.807 40 L CB 1.263 43.330 42.059 0.014 0.000 1.177 40 L HN 0.699 nan 8.230 nan 0.000 0.429 41 V N 6.129 126.054 119.914 0.018 0.000 2.368 41 V HA 0.260 4.380 4.120 -0.000 0.000 0.266 41 V C 0.377 176.484 176.094 0.021 0.000 1.045 41 V CA -0.573 61.739 62.300 0.019 0.000 0.899 41 V CB 1.138 32.974 31.823 0.021 0.000 1.006 41 V HN 0.748 nan 8.190 nan 0.000 0.470 42 E N 2.815 123.027 120.200 0.019 0.000 2.227 42 E HA 0.828 5.177 4.350 -0.000 0.000 0.268 42 E C 0.408 177.021 176.600 0.022 0.000 0.990 42 E CA -0.096 56.316 56.400 0.020 0.000 0.856 42 E CB 2.152 31.862 29.700 0.016 0.000 1.159 42 E HN 0.896 nan 8.360 nan 0.000 0.401 43 G N 1.310 110.124 108.800 0.023 0.000 2.340 43 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.282 43 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.282 43 G C -1.452 173.466 174.900 0.030 0.000 1.312 43 G CA -0.532 44.583 45.100 0.025 0.000 0.942 43 G HN 0.617 nan 8.290 nan 0.000 0.495 44 D N -0.458 119.962 120.400 0.032 0.000 2.414 44 D HA 0.373 5.013 4.640 -0.000 0.000 0.251 44 D C 2.212 178.542 176.300 0.050 0.000 1.252 44 D CA -0.013 54.009 54.000 0.038 0.000 0.999 44 D CB 0.182 41.003 40.800 0.035 0.000 1.093 44 D HN 0.751 nan 8.370 nan 0.000 0.515 45 I N -1.177 119.429 120.570 0.060 0.000 2.145 45 I HA -0.340 3.829 4.170 -0.000 0.000 0.244 45 I C 2.526 178.701 176.117 0.097 0.000 1.075 45 I CA 1.241 62.594 61.300 0.088 0.000 1.332 45 I CB -0.639 37.427 38.000 0.110 0.000 1.033 45 I HN 0.190 nan 8.210 nan 0.000 0.410 46 R N 1.040 121.585 120.500 0.074 0.000 2.113 46 R HA -0.145 4.195 4.340 -0.000 0.000 0.244 46 R C 2.426 178.763 176.300 0.063 0.000 1.142 46 R CA 1.937 58.076 56.100 0.064 0.000 0.953 46 R CB -0.816 29.511 30.300 0.045 0.000 0.860 46 R HN 0.318 nan 8.270 nan 0.000 0.438 47 V N 1.111 121.057 119.914 0.053 0.000 2.307 47 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 47 V C 2.309 178.432 176.094 0.049 0.000 1.045 47 V CA 1.772 64.099 62.300 0.046 0.000 1.024 47 V CB -0.484 31.361 31.823 0.037 0.000 0.651 47 V HN 0.381 nan 8.190 nan 0.000 0.449 48 Q N -0.539 119.295 119.800 0.057 0.000 2.083 48 Q HA -0.143 4.196 4.340 -0.000 0.000 0.198 48 Q C 2.386 178.434 176.000 0.079 0.000 0.969 48 Q CA 1.857 57.696 55.803 0.060 0.000 0.838 48 Q CB -0.403 28.372 28.738 0.061 0.000 0.900 48 Q HN 0.572 nan 8.270 nan 0.000 0.436 49 T N 1.254 115.879 114.554 0.119 0.000 2.720 49 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 49 T C 1.653 176.386 174.700 0.056 0.000 1.037 49 T CA 1.612 63.812 62.100 0.167 0.000 1.144 49 T CB -0.184 68.823 68.868 0.232 0.000 0.864 49 T HN 0.374 nan 8.240 nan 0.000 0.444 50 E N 0.494 120.717 120.200 0.038 0.000 2.077 50 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 50 E C 2.375 178.935 176.600 -0.067 0.000 0.989 50 E CA 1.108 57.504 56.400 -0.006 0.000 0.800 50 E CB -0.005 29.732 29.700 0.062 0.000 0.746 50 E HN 0.221 nan 8.360 nan 0.000 0.452 51 R N 0.598 121.088 120.500 -0.017 0.000 2.073 51 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 51 R C 0.927 177.199 176.300 -0.046 0.000 1.134 51 R CA 1.078 57.165 56.100 -0.022 0.000 0.952 51 R CB -0.720 29.585 30.300 0.008 0.000 0.850 51 R HN 0.003 nan 8.270 nan 0.000 0.433 55 N N 1.993 120.648 118.700 -0.076 0.000 2.039 55 N HA -0.040 4.700 4.740 -0.000 0.000 0.193 55 N C 2.198 177.698 175.510 -0.017 0.000 1.044 55 N CA 1.218 54.254 53.050 -0.023 0.000 0.847 55 N CB -0.342 38.148 38.487 0.004 0.000 1.030 55 N HN 0.114 nan 8.380 nan 0.000 0.422 56 L N 1.438 122.644 121.223 -0.028 0.000 1.997 56 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 56 L C 2.553 179.413 176.870 -0.018 0.000 1.074 56 L CA 1.518 56.359 54.840 0.002 0.000 0.763 56 L CB -0.473 41.593 42.059 0.011 0.000 0.890 56 L HN 0.244 nan 8.230 nan 0.000 0.434 57 K N 0.062 120.418 120.400 -0.074 0.000 2.044 57 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 57 K C 2.109 178.699 176.600 -0.017 0.000 1.049 57 K CA 1.656 57.911 56.287 -0.054 0.000 0.927 57 K CB -0.149 32.314 32.500 -0.062 0.000 0.713 57 K HN 0.315 nan 8.250 nan 0.000 0.443 58 A N 0.534 123.346 122.820 -0.013 0.000 1.902 58 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 58 A C 2.244 179.836 177.584 0.013 0.000 1.181 58 A CA 1.647 53.685 52.037 0.002 0.000 0.623 58 A CB -0.566 18.436 19.000 0.004 0.000 0.818 58 A HN 0.188 nan 8.150 nan 0.000 0.443 59 V N 0.060 119.987 119.914 0.022 0.000 2.307 59 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 59 V C 2.563 178.679 176.094 0.037 0.000 1.045 59 V CA 1.947 64.269 62.300 0.037 0.000 1.024 59 V CB -0.869 30.987 31.823 0.056 0.000 0.651 59 V HN 0.556 nan 8.190 nan 0.000 0.449 60 L N -0.307 120.937 121.223 0.034 0.000 2.042 60 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 60 L C 2.594 179.477 176.870 0.021 0.000 1.076 60 L CA 1.781 56.641 54.840 0.033 0.000 0.749 60 L CB -0.605 41.475 42.059 0.034 0.000 0.893 60 L HN 0.386 nan 8.230 nan 0.000 0.432 61 E N -0.039 120.168 120.200 0.013 0.000 2.047 61 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 61 E C 2.281 178.887 176.600 0.011 0.000 0.987 61 E CA 1.099 57.503 56.400 0.008 0.000 0.799 61 E CB -0.220 29.482 29.700 0.003 0.000 0.752 61 E HN 0.493 nan 8.360 nan 0.000 0.449 62 A N 1.056 123.885 122.820 0.015 0.000 2.131 62 A HA -0.082 4.237 4.320 -0.000 0.000 0.220 62 A C 2.201 179.797 177.584 0.020 0.000 1.158 62 A CA 1.507 53.553 52.037 0.016 0.000 0.665 62 A CB -0.377 18.634 19.000 0.019 0.000 0.795 62 A HN 0.280 nan 8.150 nan 0.000 0.460 63 A N -2.192 120.643 122.820 0.024 0.000 2.178 63 A HA 0.426 4.746 4.320 -0.000 0.000 0.211 63 A C 1.745 179.339 177.584 0.018 0.000 1.157 63 A CA 1.233 53.287 52.037 0.028 0.000 0.780 63 A CB -0.492 18.532 19.000 0.038 0.000 0.828 63 A HN 1.798 nan 8.150 nan 0.000 0.476 64 G N -0.990 107.816 108.800 0.011 0.000 2.148 64 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.203 64 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.203 64 G C 0.465 175.364 174.900 -0.002 0.000 0.993 64 G CA 0.915 46.017 45.100 0.003 0.000 0.661 64 G HN 1.626 nan 8.290 nan 0.000 0.518 65 S N -1.243 114.458 115.700 0.002 0.000 3.848 65 S HA 1.010 5.479 4.470 -0.000 0.000 0.266 65 S C 0.409 175.012 174.600 0.005 0.000 1.050 65 S CA 0.261 58.461 58.200 0.000 0.000 1.322 65 S CB 2.027 65.228 63.200 0.002 0.000 1.264 65 S HN 2.055 nan 8.310 nan 0.000 0.751 66 G N -0.762 108.046 108.800 0.012 0.000 2.441 66 G HA2 0.442 4.402 3.960 -0.000 0.000 0.294 66 G HA3 0.442 4.402 3.960 -0.000 0.000 0.294 66 G C -0.132 174.782 174.900 0.025 0.000 1.393 66 G CA -0.495 44.610 45.100 0.009 0.000 0.796 66 G HN 0.665 nan 8.290 nan 0.000 0.494 67 L N 0.702 121.920 121.223 -0.009 0.000 2.187 67 L HA -0.080 4.259 4.340 -0.000 0.000 0.213 67 L C 3.038 179.950 176.870 0.070 0.000 1.100 67 L CA 2.041 56.864 54.840 -0.028 0.000 0.765 67 L CB -0.188 41.733 42.059 -0.230 0.000 0.904 67 L HN 0.639 nan 8.230 nan 0.000 0.437 68 S N -0.972 114.749 115.700 0.035 0.000 2.522 68 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 68 S C 1.823 176.463 174.600 0.067 0.000 0.986 68 S CA 0.221 58.452 58.200 0.052 0.000 0.929 68 S CB -0.097 63.107 63.200 0.006 0.000 0.769 68 S HN 0.354 nan 8.310 nan 0.000 0.529 69 R N 0.964 121.504 120.500 0.066 0.000 2.334 69 R HA 0.336 4.676 4.340 -0.000 0.000 0.216 69 R C -0.345 176.008 176.300 0.088 0.000 0.905 69 R CA -0.024 56.109 56.100 0.054 0.000 1.064 69 R CB 0.042 30.355 30.300 0.022 0.000 1.046 69 R HN 0.323 nan 8.270 nan 0.000 0.508 70 V N 2.427 122.429 119.914 0.147 0.000 2.508 70 V HA -0.019 4.101 4.120 -0.000 0.000 0.281 70 V C 1.629 177.796 176.094 0.122 0.000 1.041 70 V CA 0.141 62.539 62.300 0.162 0.000 1.016 70 V CB 1.448 33.445 31.823 0.290 0.000 0.984 70 V HN 0.072 nan 8.190 nan 0.000 0.478 71 V N 1.618 121.590 119.914 0.097 0.000 3.431 71 V HA 0.319 4.439 4.120 -0.000 0.000 0.253 71 V C 0.407 176.528 176.094 0.045 0.000 1.184 71 V CA 0.500 62.849 62.300 0.082 0.000 1.104 71 V CB 0.019 31.913 31.823 0.118 0.000 0.799 71 V HN 0.819 nan 8.190 nan 0.000 0.462 72 Q N 1.154 120.972 119.800 0.029 0.000 2.340 72 Q HA 0.572 4.912 4.340 -0.000 0.000 0.276 72 Q C -1.413 174.595 176.000 0.012 0.000 1.048 72 Q CA 0.026 55.834 55.803 0.007 0.000 0.832 72 Q CB 2.663 31.401 28.738 -0.001 0.000 1.373 72 Q HN 0.604 nan 8.270 nan 0.000 0.409 73 T N -0.415 114.138 114.554 -0.001 0.000 2.933 73 T HA 0.609 4.958 4.350 -0.000 0.000 0.305 73 T C -0.809 173.886 174.700 -0.007 0.000 1.092 73 T CA -0.590 61.529 62.100 0.032 0.000 1.008 73 T CB 1.829 70.734 68.868 0.060 0.000 1.102 73 T HN 0.380 nan 8.240 nan 0.000 0.469 74 T N 2.293 116.841 114.554 -0.009 0.000 2.791 74 T HA 0.516 4.866 4.350 -0.000 0.000 0.288 74 T C -0.317 174.225 174.700 -0.265 0.000 0.999 74 T CA -0.560 61.427 62.100 -0.188 0.000 0.952 74 T CB 0.009 68.795 68.868 -0.137 0.000 0.938 74 T HN 0.918 nan 8.240 nan 0.000 0.444 75 C N 4.223 123.307 119.300 -0.361 0.000 2.281 75 C HA 0.641 5.101 4.460 -0.000 0.000 0.325 75 C C -0.290 174.401 174.990 -0.499 0.000 1.282 75 C CA -1.199 57.661 59.018 -0.264 0.000 1.640 75 C CB -1.256 26.443 27.740 -0.069 0.000 2.288 75 C HN 0.803 nan 8.230 nan 0.000 0.507 76 F N 3.441 123.312 119.950 -0.132 0.000 2.426 76 F HA 0.669 5.195 4.527 -0.001 0.000 0.348 76 F C 0.226 175.910 175.800 -0.193 0.000 1.124 76 F CA -0.587 57.334 58.000 -0.132 0.000 1.008 76 F CB 0.596 39.550 39.000 -0.076 0.000 1.139 76 F HN 0.277 nan 8.300 nan 0.000 0.452 77 L N 2.285 123.483 121.223 -0.041 0.000 2.330 77 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 77 L C 0.947 177.810 176.870 -0.012 0.000 1.013 77 L CA -0.850 53.936 54.840 -0.090 0.000 0.816 77 L CB 1.943 43.913 42.059 -0.147 0.000 1.287 77 L HN 0.774 nan 8.230 nan 0.000 0.435 78 A N 0.305 123.118 122.820 -0.011 0.000 2.021 78 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 78 A C 0.495 178.081 177.584 0.002 0.000 1.163 78 A CA 0.980 53.017 52.037 0.000 0.000 0.676 78 A CB -0.087 18.913 19.000 -0.001 0.000 0.818 78 A HN 0.791 nan 8.150 nan 0.000 0.453 82 D N 0.874 121.333 120.400 0.098 0.000 2.348 82 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 82 D C 1.396 177.781 176.300 0.143 0.000 0.970 82 D CA 0.424 54.483 54.000 0.098 0.000 0.889 82 D CB -0.074 40.765 40.800 0.064 0.000 0.912 82 D HN 0.077 nan 8.370 nan 0.000 0.524 83 F N 2.047 122.032 119.950 0.059 0.000 2.063 83 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 83 F C -0.925 174.976 175.800 0.167 0.000 1.105 83 F CA 1.636 59.707 58.000 0.118 0.000 1.215 83 F CB -1.276 37.755 39.000 0.052 0.000 0.972 83 F HN 0.029 nan 8.300 nan 0.000 0.483 84 P HA -0.159 nan 4.420 nan 0.000 0.213 84 P C 1.788 179.028 177.300 -0.099 0.000 1.170 84 P CA 2.537 65.619 63.100 -0.030 0.000 0.902 84 P CB -0.630 31.119 31.700 0.083 0.000 0.789 85 G N -0.998 107.795 108.800 -0.011 0.000 2.446 85 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 85 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 85 G C 1.460 176.358 174.900 -0.003 0.000 1.168 85 G CA 0.691 45.795 45.100 0.006 0.000 0.771 85 G HN 0.263 nan 8.290 nan 0.000 0.551 86 F N 1.868 121.728 119.950 -0.150 0.000 2.134 86 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 86 F C 2.320 178.005 175.800 -0.192 0.000 1.097 86 F CA 1.839 59.753 58.000 -0.143 0.000 1.264 86 F CB -0.221 38.678 39.000 -0.168 0.000 1.001 86 F HN 0.199 nan 8.300 nan 0.000 0.479 87 N N 0.608 118.946 118.700 -0.603 0.000 2.188 87 N HA -0.230 4.510 4.740 -0.000 0.000 0.184 87 N C 1.873 177.198 175.510 -0.308 0.000 1.018 87 N CA 1.548 54.197 53.050 -0.669 0.000 0.858 87 N CB -0.363 37.646 38.487 -0.798 0.000 0.989 87 N HN 0.601 nan 8.380 nan 0.000 0.426 88 E N -0.644 119.436 120.200 -0.201 0.000 2.110 88 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 88 E C 1.370 177.940 176.600 -0.050 0.000 0.988 88 E CA 0.964 57.309 56.400 -0.090 0.000 0.804 88 E CB 0.143 29.810 29.700 -0.054 0.000 0.745 88 E HN 0.171 nan 8.360 nan 0.000 0.458 89 V N 0.277 120.158 119.914 -0.055 0.000 2.788 89 V HA -0.138 3.982 4.120 -0.000 0.000 0.251 89 V C 1.786 177.933 176.094 0.088 0.000 1.068 89 V CA 1.242 63.562 62.300 0.033 0.000 1.090 89 V CB -0.497 31.356 31.823 0.050 0.000 0.710 89 V HN 0.380 nan 8.190 nan 0.000 0.467 90 Y N 1.734 121.902 120.300 -0.220 0.000 2.200 90 Y HA -0.128 4.422 4.550 -0.000 0.000 0.290 90 Y C 2.413 178.379 175.900 0.109 0.000 1.137 90 Y CA 1.500 59.515 58.100 -0.141 0.000 1.163 90 Y CB -0.225 37.895 38.460 -0.567 0.000 0.988 90 Y HN 0.171 nan 8.280 nan 0.000 0.518 91 A N 0.500 123.430 122.820 0.183 0.000 2.070 91 A HA -0.160 4.159 4.320 -0.000 0.000 0.220 91 A C 2.162 179.784 177.584 0.063 0.000 1.159 91 A CA 1.455 53.569 52.037 0.128 0.000 0.656 91 A CB -0.538 18.482 19.000 0.033 0.000 0.800 91 A HN 0.563 nan 8.150 nan 0.000 0.453 92 R N -1.988 118.501 120.500 -0.018 0.000 2.115 92 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 92 R C 1.438 177.484 176.300 -0.423 0.000 1.100 92 R CA 1.589 57.553 56.100 -0.226 0.000 0.980 92 R CB -0.308 29.771 30.300 -0.368 0.000 0.875 92 R HN 0.690 nan 8.270 nan 0.000 0.445 93 Y N -1.088 119.051 120.300 -0.268 0.000 2.503 93 Y HA 0.161 4.711 4.550 -0.000 0.000 0.278 93 Y C 0.452 175.967 175.900 -0.642 0.000 1.111 93 Y CA -0.063 57.737 58.100 -0.500 0.000 1.270 93 Y CB 0.268 38.290 38.460 -0.729 0.000 1.063 93 Y HN -0.170 nan 8.280 nan 0.000 0.548 94 F N -0.446 119.512 119.950 0.013 0.000 2.399 94 F HA 0.510 5.037 4.527 -0.000 0.000 0.328 94 F C 0.443 176.375 175.800 0.220 0.000 1.084 94 F CA -0.576 57.478 58.000 0.091 0.000 1.053 94 F CB 1.332 40.372 39.000 0.066 0.000 1.209 94 F HN -0.399 nan 8.300 nan 0.000 0.502 95 T N 2.282 116.995 114.554 0.265 0.000 2.906 95 T HA 0.388 4.738 4.350 -0.000 0.000 0.295 95 T C -2.786 171.652 174.700 -0.438 0.000 1.061 95 T CA -1.682 60.372 62.100 -0.076 0.000 1.000 95 T CB 2.130 70.964 68.868 -0.057 0.000 1.103 95 T HN 0.126 nan 8.240 nan 0.000 0.486 96 P HA 0.200 nan 4.420 nan 0.000 0.267 96 P C -2.296 174.845 177.300 -0.266 0.000 1.205 96 P CA -0.944 61.763 63.100 -0.654 0.000 0.765 96 P CB -0.256 31.152 31.700 -0.486 0.000 0.828 97 P HA 0.121 nan 4.420 nan 0.000 0.282 97 P C -0.686 176.578 177.300 -0.060 0.000 1.274 97 P CA -0.128 62.897 63.100 -0.125 0.000 0.770 97 P CB 0.334 32.016 31.700 -0.030 0.000 0.867 98 Y N 3.603 123.945 120.300 0.070 0.000 2.550 98 Y HA 0.096 4.646 4.550 0.000 0.000 0.343 98 Y C -1.127 174.798 175.900 0.041 0.000 1.245 98 Y CA -1.479 56.670 58.100 0.082 0.000 1.462 98 Y CB -0.672 37.842 38.460 0.089 0.000 1.340 98 Y HN 0.369 nan 8.280 nan 0.000 0.604 99 P HA 0.174 nan 4.420 nan 0.000 0.274 99 P C -1.212 176.115 177.300 0.045 0.000 1.246 99 P CA -0.462 62.672 63.100 0.057 0.000 0.795 99 P CB 0.572 32.225 31.700 -0.078 0.000 1.006 100 A N 1.690 124.525 122.820 0.025 0.000 2.401 100 A HA 0.467 4.787 4.320 -0.000 0.000 0.259 100 A C 0.194 177.765 177.584 -0.021 0.000 1.103 100 A CA -0.035 52.008 52.037 0.009 0.000 0.789 100 A CB -0.152 18.852 19.000 0.008 0.000 1.035 100 A HN 0.572 nan 8.150 nan 0.000 0.491 101 R N 1.198 121.673 120.500 -0.040 0.000 2.744 101 R HA 0.678 5.018 4.340 -0.000 0.000 0.279 101 R C -1.253 174.998 176.300 -0.083 0.000 0.977 101 R CA -0.346 55.711 56.100 -0.072 0.000 0.906 101 R CB 1.947 32.172 30.300 -0.124 0.000 1.197 101 R HN 0.956 nan 8.270 nan 0.000 0.463 102 A N 2.340 125.095 122.820 -0.109 0.000 2.357 102 A HA 0.531 4.850 4.320 -0.000 0.000 0.295 102 A C -1.218 176.251 177.584 -0.193 0.000 1.121 102 A CA -0.557 51.398 52.037 -0.137 0.000 0.742 102 A CB 1.861 20.777 19.000 -0.140 0.000 1.181 102 A HN 0.636 nan 8.150 nan 0.000 0.454 103 T N 1.673 116.129 114.554 -0.164 0.000 2.824 103 T HA 0.685 5.035 4.350 -0.000 0.000 0.282 103 T C -0.592 173.998 174.700 -0.184 0.000 0.993 103 T CA -0.403 61.596 62.100 -0.169 0.000 0.967 103 T CB 1.440 70.306 68.868 -0.003 0.000 0.960 103 T HN 0.645 nan 8.240 nan 0.000 0.441 104 V N 1.206 120.995 119.914 -0.208 0.000 3.178 104 V HA 0.814 4.934 4.120 -0.000 0.000 0.302 104 V C -0.811 175.246 176.094 -0.062 0.000 1.262 104 V CA -1.268 60.956 62.300 -0.127 0.000 1.030 104 V CB 2.288 34.048 31.823 -0.105 0.000 1.074 104 V HN 1.061 nan 8.190 nan 0.000 0.438 105 A N 2.248 125.052 122.820 -0.027 0.000 2.276 105 A HA 0.852 5.172 4.320 -0.000 0.000 0.316 105 A C -0.326 177.279 177.584 0.034 0.000 1.229 105 A CA -0.367 51.671 52.037 0.003 0.000 0.851 105 A CB 1.071 20.064 19.000 -0.011 0.000 1.165 105 A HN 1.467 nan 8.150 nan 0.000 0.513 106 V N 1.178 121.128 119.914 0.060 0.000 3.267 106 V HA 0.549 4.669 4.120 -0.000 0.000 0.317 106 V C 1.290 177.393 176.094 0.016 0.000 1.131 106 V CA -0.306 62.026 62.300 0.053 0.000 1.031 106 V CB 1.332 33.200 31.823 0.075 0.000 1.159 106 V HN 0.948 nan 8.190 nan 0.000 0.454 107 K N 0.598 120.999 120.400 0.001 0.000 2.057 107 K HA 0.394 4.713 4.320 -0.000 0.000 0.206 107 K C 0.517 177.108 176.600 -0.015 0.000 1.050 107 K CA 1.472 57.754 56.287 -0.008 0.000 0.935 107 K CB -0.026 32.466 32.500 -0.013 0.000 0.715 107 K HN 1.244 nan 8.250 nan 0.000 0.439 108 A N -0.185 122.619 122.820 -0.027 0.000 2.597 108 A HA 0.538 4.858 4.320 -0.000 0.000 0.292 108 A C -1.689 175.862 177.584 -0.056 0.000 1.057 108 A CA -0.928 51.090 52.037 -0.033 0.000 0.674 108 A CB 0.901 19.883 19.000 -0.031 0.000 1.278 108 A HN 0.120 nan 8.150 nan 0.000 0.416 109 L N 0.585 121.777 121.223 -0.052 0.000 2.303 109 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 109 L C -2.307 174.523 176.870 -0.065 0.000 1.011 109 L CA -2.413 52.383 54.840 -0.074 0.000 0.818 109 L CB 2.045 44.073 42.059 -0.052 0.000 1.326 109 L HN 0.442 nan 8.230 nan 0.000 0.435 110 P HA 0.069 nan 4.420 nan 0.000 0.262 110 P C -0.633 176.644 177.300 -0.038 0.000 1.182 110 P CA 0.159 63.219 63.100 -0.065 0.000 0.761 110 P CB 0.281 31.931 31.700 -0.083 0.000 0.795 111 R N 2.719 123.202 120.500 -0.028 0.000 3.525 111 R HA -0.215 4.125 4.340 -0.000 0.000 0.276 111 R C 1.145 177.438 176.300 -0.011 0.000 1.116 111 R CA 0.492 56.583 56.100 -0.015 0.000 0.745 111 R CB -2.603 27.692 30.300 -0.008 0.000 1.185 111 R HN 0.941 nan 8.270 nan 0.000 0.454 112 G N -0.919 107.872 108.800 -0.015 0.000 2.186 112 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.266 112 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.266 112 G C 0.483 175.380 174.900 -0.005 0.000 0.982 112 G CA 0.345 45.439 45.100 -0.010 0.000 0.670 112 G HN 0.334 nan 8.290 nan 0.000 0.533 113 V N 0.932 120.843 119.914 -0.006 0.000 3.332 113 V HA 0.205 4.325 4.120 -0.000 0.000 0.305 113 V C 1.954 178.050 176.094 0.003 0.000 1.114 113 V CA 1.138 63.439 62.300 0.003 0.000 1.194 113 V CB 1.105 32.930 31.823 0.004 0.000 1.027 113 V HN 0.633 nan 8.190 nan 0.000 0.492 114 R N 1.000 121.508 120.500 0.012 0.000 2.397 114 R HA 0.363 4.703 4.340 -0.000 0.000 0.241 114 R C -0.703 175.597 176.300 0.000 0.000 0.914 114 R CA 0.027 56.133 56.100 0.009 0.000 1.071 114 R CB 0.389 30.700 30.300 0.017 0.000 1.116 114 R HN 0.395 nan 8.270 nan 0.000 0.524 115 V N 0.883 120.806 119.914 0.016 0.000 2.932 115 V HA 0.345 4.465 4.120 -0.000 0.000 0.307 115 V C -1.351 174.778 176.094 0.058 0.000 1.147 115 V CA -0.860 61.447 62.300 0.013 0.000 0.951 115 V CB 2.471 34.332 31.823 0.064 0.000 1.031 115 V HN 0.252 nan 8.190 nan 0.000 0.426 116 E N 2.543 122.801 120.200 0.096 0.000 2.287 116 E HA 0.705 5.055 4.350 -0.000 0.000 0.274 116 E C -2.188 174.567 176.600 0.259 0.000 0.896 116 E CA -0.368 56.120 56.400 0.147 0.000 0.788 116 E CB 2.432 32.185 29.700 0.089 0.000 1.244 116 E HN 0.454 nan 8.360 nan 0.000 0.408 117 V N 2.679 122.737 119.914 0.241 0.000 2.531 117 V HA 0.779 4.899 4.120 -0.000 0.000 0.301 117 V C -0.343 175.895 176.094 0.240 0.000 1.034 117 V CA -0.519 61.947 62.300 0.276 0.000 0.865 117 V CB 1.426 33.452 31.823 0.338 0.000 0.995 117 V HN 0.772 nan 8.190 nan 0.000 0.424 118 A N 3.734 126.702 122.820 0.247 0.000 2.354 118 A HA 1.001 5.321 4.320 -0.000 0.000 0.321 118 A C -0.308 177.382 177.584 0.176 0.000 1.125 118 A CA -0.266 51.896 52.037 0.209 0.000 0.799 118 A CB 1.693 20.836 19.000 0.239 0.000 1.293 118 A HN 1.652 nan 8.150 nan 0.000 0.452 119 C N -1.007 118.388 119.300 0.158 0.000 3.320 119 C HA 0.863 5.323 4.460 -0.000 0.000 0.335 119 C C -1.289 173.758 174.990 0.096 0.000 1.430 119 C CA -0.650 58.443 59.018 0.125 0.000 1.271 119 C CB 0.756 28.582 27.740 0.144 0.000 1.609 119 C HN 0.916 nan 8.230 nan 0.000 0.457 120 V N 1.392 121.332 119.914 0.043 0.000 2.638 120 V HA 0.889 5.009 4.120 -0.000 0.000 0.306 120 V C 0.363 176.459 176.094 0.003 0.000 1.052 120 V CA 0.423 62.685 62.300 -0.063 0.000 0.885 120 V CB 1.289 33.016 31.823 -0.160 0.000 0.999 120 V HN 1.595 nan 8.190 nan 0.000 0.424 121 A N 4.212 127.036 122.820 0.008 0.000 2.479 121 A HA 0.923 5.243 4.320 -0.000 0.000 0.296 121 A C -1.111 176.523 177.584 0.084 0.000 1.121 121 A CA -0.768 51.313 52.037 0.073 0.000 0.743 121 A CB 1.428 20.465 19.000 0.062 0.000 1.323 121 A HN 0.760 nan 8.150 nan 0.000 0.415 122 L N 1.249 122.487 121.223 0.025 0.000 2.349 122 L HA 0.504 4.844 4.340 -0.000 0.000 0.275 122 L C 0.856 177.660 176.870 -0.110 0.000 1.115 122 L CA -0.325 54.434 54.840 -0.135 0.000 0.820 122 L CB 1.381 43.355 42.059 -0.141 0.000 1.135 122 L HN 0.845 nan 8.230 nan 0.000 0.445 123 A N 3.929 126.655 122.820 -0.157 0.000 2.354 123 A HA 0.397 4.717 4.320 -0.000 0.000 0.269 123 A C -0.062 177.472 177.584 -0.083 0.000 1.109 123 A CA -0.401 51.585 52.037 -0.086 0.000 0.800 123 A CB 0.421 19.378 19.000 -0.072 0.000 1.045 123 A HN 0.797 nan 8.150 nan 0.000 0.489 124 E N 0.000 120.171 120.200 -0.049 0.000 2.725 124 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 124 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 124 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440