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 1u8s_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLTQHLVITA VGTDRPGICN EVVRLVTQAG CNIIDSRIAM FGKEFTLLML DATA SEQUENCE ISGSPSNITR VETTLPLLGQ QHDLITMMKR TSPHDHQTHA YTVEVYVESD DATA SEQUENCE DKLGLTEKFT QFFAQRQIGM ASLSAQTISK XXXXXXXNQF HIAISARVDS DATA SEQUENCE GCNLMQLQEE FDALCTALDV QGSLNFIKN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 L N 3.432 124.665 121.223 0.017 0.000 2.334 3 L HA 0.419 4.758 4.340 -0.001 0.000 0.286 3 L C 0.229 177.117 176.870 0.030 0.000 1.108 3 L CA 0.209 55.065 54.840 0.027 0.000 0.875 3 L CB -0.215 41.860 42.059 0.026 0.000 1.246 3 L HN 1.036 nan 8.230 nan 0.000 0.439 4 T N 2.060 116.637 114.554 0.039 0.000 2.751 4 T HA 0.230 4.580 4.350 -0.001 0.000 0.290 4 T C 0.029 174.774 174.700 0.074 0.000 0.919 4 T CA -0.492 61.622 62.100 0.023 0.000 1.136 4 T CB 1.035 69.909 68.868 0.009 0.000 0.875 4 T HN 0.624 nan 8.240 nan 0.000 0.532 5 Q N 2.277 122.097 119.800 0.034 0.000 2.230 5 Q HA 0.361 4.700 4.340 -0.001 0.000 0.253 5 Q C -1.254 174.771 176.000 0.042 0.000 0.919 5 Q CA -0.421 55.443 55.803 0.101 0.000 0.908 5 Q CB 0.752 29.523 28.738 0.055 0.000 1.245 5 Q HN 0.823 nan 8.270 nan 0.000 0.437 6 H N 1.911 120.987 119.070 0.011 0.000 2.499 6 H HA 0.686 5.241 4.556 -0.001 0.000 0.340 6 H C -1.126 174.202 175.328 0.000 0.000 1.148 6 H CA -0.674 55.378 56.048 0.007 0.000 1.215 6 H CB 1.410 31.183 29.762 0.018 0.000 1.529 6 H HN 0.570 nan 8.280 nan 0.000 0.510 7 L N 2.035 123.312 121.223 0.091 0.000 2.409 7 L HA 0.593 4.932 4.340 -0.001 0.000 0.262 7 L C -1.480 175.405 176.870 0.026 0.000 0.992 7 L CA -0.728 54.139 54.840 0.046 0.000 0.817 7 L CB 2.167 44.235 42.059 0.016 0.000 1.350 7 L HN 0.466 nan 8.230 nan 0.000 0.411 8 V N 5.239 125.162 119.914 0.015 0.000 2.417 8 V HA 0.545 4.664 4.120 -0.001 0.000 0.291 8 V C -0.152 175.937 176.094 -0.008 0.000 1.024 8 V CA -0.349 61.948 62.300 -0.004 0.000 0.861 8 V CB 1.599 33.419 31.823 -0.005 0.000 0.985 8 V HN 0.589 nan 8.190 nan 0.000 0.436 9 I N 3.459 124.018 120.570 -0.019 0.000 2.474 9 I HA 0.525 4.695 4.170 -0.001 0.000 0.294 9 I C -0.046 176.055 176.117 -0.027 0.000 1.005 9 I CA -0.234 61.056 61.300 -0.016 0.000 1.113 9 I CB 2.369 40.361 38.000 -0.013 0.000 1.289 9 I HN 0.474 nan 8.210 nan 0.000 0.436 10 T N 4.552 119.094 114.554 -0.020 0.000 2.848 10 T HA 0.791 5.141 4.350 -0.001 0.000 0.285 10 T C -0.976 173.713 174.700 -0.019 0.000 0.995 10 T CA -0.514 61.567 62.100 -0.032 0.000 0.970 10 T CB 1.698 70.554 68.868 -0.021 0.000 0.976 10 T HN 0.709 nan 8.240 nan 0.000 0.441 11 A N 2.661 125.457 122.820 -0.039 0.000 2.520 11 A HA 0.821 5.140 4.320 -0.001 0.000 0.298 11 A C -1.549 176.022 177.584 -0.022 0.000 1.051 11 A CA -0.607 51.432 52.037 0.003 0.000 0.690 11 A CB 1.556 20.598 19.000 0.070 0.000 1.281 11 A HN 0.658 nan 8.150 nan 0.000 0.402 12 V N 0.921 120.860 119.914 0.042 0.000 2.623 12 V HA 0.864 4.983 4.120 -0.001 0.000 0.304 12 V C 0.332 176.499 176.094 0.121 0.000 1.054 12 V CA 0.187 62.517 62.300 0.051 0.000 0.882 12 V CB 1.720 33.562 31.823 0.032 0.000 1.002 12 V HN 1.673 nan 8.190 nan 0.000 0.424 13 G N 1.425 110.339 108.800 0.189 0.000 2.698 13 G HA2 0.548 4.508 3.960 -0.001 0.000 0.293 13 G HA3 0.548 4.508 3.960 -0.001 0.000 0.293 13 G C -0.709 174.289 174.900 0.163 0.000 1.437 13 G CA -0.577 44.624 45.100 0.168 0.000 0.852 13 G HN 0.485 nan 8.290 nan 0.000 0.499 14 T N 1.380 115.998 114.554 0.107 0.000 2.792 14 T HA 0.156 4.506 4.350 -0.001 0.000 0.286 14 T C 0.303 175.053 174.700 0.082 0.000 0.970 14 T CA 0.593 62.745 62.100 0.087 0.000 1.187 14 T CB 0.559 69.462 68.868 0.058 0.000 0.915 14 T HN 0.569 nan 8.240 nan 0.000 0.529 15 D N 3.438 123.901 120.400 0.106 0.000 2.472 15 D HA 0.113 4.753 4.640 -0.001 0.000 0.248 15 D C 0.399 176.709 176.300 0.018 0.000 1.174 15 D CA 0.010 54.061 54.000 0.084 0.000 0.883 15 D CB 0.453 41.329 40.800 0.127 0.000 1.149 15 D HN 0.595 nan 8.370 nan 0.000 0.488 16 R N 2.128 122.602 120.500 -0.043 0.000 2.740 16 R HA 0.462 4.801 4.340 -0.001 0.000 0.273 16 R C -2.165 174.090 176.300 -0.075 0.000 0.998 16 R CA -1.700 54.377 56.100 -0.039 0.000 0.900 16 R CB 0.412 30.697 30.300 -0.024 0.000 1.223 16 R HN 0.072 nan 8.270 nan 0.000 0.466 17 P HA -0.271 nan 4.420 nan 0.000 0.225 17 P C 0.822 178.072 177.300 -0.082 0.000 1.154 17 P CA 2.404 65.474 63.100 -0.051 0.000 0.933 17 P CB 0.022 31.704 31.700 -0.031 0.000 0.790 18 G N -2.720 106.023 108.800 -0.095 0.000 3.575 18 G HA2 0.064 4.024 3.960 -0.001 0.000 0.273 18 G HA3 0.064 4.024 3.960 -0.001 0.000 0.273 18 G C 1.032 175.808 174.900 -0.206 0.000 1.053 18 G CA -0.189 44.838 45.100 -0.121 0.000 0.803 18 G HN 0.162 nan 8.290 nan 0.000 0.528 19 I N 0.379 120.764 120.570 -0.309 0.000 2.163 19 I HA -0.181 3.989 4.170 -0.001 0.000 0.243 19 I C 2.554 178.310 176.117 -0.602 0.000 1.085 19 I CA 1.312 62.322 61.300 -0.484 0.000 1.347 19 I CB -0.150 37.457 38.000 -0.655 0.000 1.044 19 I HN 0.234 nan 8.210 nan 0.000 0.408 20 C N 0.576 119.468 119.300 -0.681 0.000 2.448 20 C HA -0.060 4.400 4.460 -0.001 0.000 0.280 20 C C 2.475 177.374 174.990 -0.151 0.000 1.398 20 C CA 1.109 59.905 59.018 -0.369 0.000 1.774 20 C CB -2.074 25.598 27.740 -0.114 0.000 1.888 20 C HN 0.599 nan 8.230 nan 0.000 0.519 21 N N 0.410 119.014 118.700 -0.160 0.000 2.062 21 N HA -0.133 4.606 4.740 -0.001 0.000 0.191 21 N C 1.665 177.117 175.510 -0.098 0.000 1.042 21 N CA 1.638 54.630 53.050 -0.098 0.000 0.845 21 N CB -0.138 38.297 38.487 -0.086 0.000 1.024 21 N HN 0.599 nan 8.380 nan 0.000 0.424 22 E N 0.321 120.439 120.200 -0.138 0.000 2.118 22 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 22 E C 1.996 178.528 176.600 -0.114 0.000 0.992 22 E CA 0.972 57.289 56.400 -0.138 0.000 0.804 22 E CB -0.027 29.537 29.700 -0.226 0.000 0.741 22 E HN 0.162 nan 8.360 nan 0.000 0.458 23 V N 1.324 121.171 119.914 -0.112 0.000 2.237 23 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 23 V C 2.563 178.641 176.094 -0.026 0.000 1.046 23 V CA 1.902 64.173 62.300 -0.049 0.000 1.007 23 V CB -0.694 31.142 31.823 0.021 0.000 0.638 23 V HN 0.343 nan 8.190 nan 0.000 0.445 24 V N -0.668 119.235 119.914 -0.019 0.000 2.809 24 V HA -0.160 3.959 4.120 -0.001 0.000 0.256 24 V C 2.394 178.473 176.094 -0.025 0.000 1.080 24 V CA 2.107 64.398 62.300 -0.015 0.000 1.102 24 V CB -0.931 30.887 31.823 -0.008 0.000 0.705 24 V HN 0.479 nan 8.190 nan 0.000 0.475 25 R N 0.094 120.573 120.500 -0.036 0.000 2.062 25 R HA -0.032 4.308 4.340 -0.001 0.000 0.231 25 R C 2.405 178.686 176.300 -0.032 0.000 1.136 25 R CA 2.012 58.091 56.100 -0.035 0.000 0.948 25 R CB -0.395 29.878 30.300 -0.044 0.000 0.845 25 R HN 0.595 nan 8.270 nan 0.000 0.430 26 L N 0.646 121.846 121.223 -0.037 0.000 2.046 26 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 26 L C 2.107 178.962 176.870 -0.025 0.000 1.077 26 L CA 1.167 55.989 54.840 -0.031 0.000 0.747 26 L CB -0.094 41.942 42.059 -0.038 0.000 0.896 26 L HN 0.103 nan 8.230 nan 0.000 0.432 27 V N -0.144 119.756 119.914 -0.024 0.000 2.270 27 V HA -0.278 3.842 4.120 -0.001 0.000 0.245 27 V C 2.758 178.837 176.094 -0.024 0.000 1.043 27 V CA 2.240 64.526 62.300 -0.023 0.000 1.014 27 V CB -1.017 30.793 31.823 -0.021 0.000 0.645 27 V HN 0.737 nan 8.190 nan 0.000 0.447 28 T N -1.881 112.659 114.554 -0.024 0.000 2.821 28 T HA -0.246 4.103 4.350 -0.001 0.000 0.267 28 T C 1.692 176.379 174.700 -0.021 0.000 1.046 28 T CA 1.299 63.385 62.100 -0.023 0.000 1.139 28 T CB -0.413 68.442 68.868 -0.021 0.000 0.871 28 T HN 0.486 nan 8.240 nan 0.000 0.454 29 Q N 0.596 120.384 119.800 -0.020 0.000 2.515 29 Q HA 0.302 4.642 4.340 -0.001 0.000 0.212 29 Q C 2.051 178.042 176.000 -0.016 0.000 0.970 29 Q CA 0.572 56.365 55.803 -0.018 0.000 0.941 29 Q CB -0.130 28.597 28.738 -0.017 0.000 0.998 29 Q HN 0.767 nan 8.270 nan 0.000 0.518 30 A N -0.813 121.996 122.820 -0.018 0.000 2.303 30 A HA 0.381 4.701 4.320 -0.001 0.000 0.217 30 A C 1.432 179.004 177.584 -0.019 0.000 1.205 30 A CA 0.697 52.724 52.037 -0.017 0.000 0.875 30 A CB 0.331 19.321 19.000 -0.018 0.000 0.910 30 A HN 0.388 nan 8.150 nan 0.000 0.501 31 G N -1.746 107.041 108.800 -0.021 0.000 2.179 31 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 31 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 31 G C 0.285 175.166 174.900 -0.030 0.000 0.990 31 G CA 0.001 45.087 45.100 -0.023 0.000 0.646 31 G HN 0.619 nan 8.290 nan 0.000 0.517 32 C N 1.261 120.540 119.300 -0.035 0.000 2.422 32 C HA 0.682 5.142 4.460 -0.001 0.000 0.364 32 C C 0.632 175.593 174.990 -0.049 0.000 1.251 32 C CA -0.786 58.203 59.018 -0.048 0.000 2.441 32 C CB 0.820 28.530 27.740 -0.049 0.000 2.393 32 C HN 0.533 nan 8.230 nan 0.000 0.606 33 N N 0.676 119.336 118.700 -0.065 0.000 2.417 33 N HA 0.508 5.248 4.740 -0.001 0.000 0.300 33 N C -1.142 174.332 175.510 -0.061 0.000 1.102 33 N CA -0.308 52.706 53.050 -0.058 0.000 0.886 33 N CB 1.411 39.860 38.487 -0.064 0.000 1.203 33 N HN 0.515 nan 8.380 nan 0.000 0.496 34 I N 3.082 123.623 120.570 -0.047 0.000 2.306 34 I HA 0.145 4.315 4.170 -0.001 0.000 0.288 34 I C 1.498 177.587 176.117 -0.047 0.000 1.036 34 I CA -0.446 60.827 61.300 -0.046 0.000 1.221 34 I CB 0.859 38.838 38.000 -0.035 0.000 1.385 34 I HN 0.407 nan 8.210 nan 0.000 0.472 35 I N 3.227 123.766 120.570 -0.052 0.000 2.202 35 I HA -0.067 4.103 4.170 -0.001 0.000 0.242 35 I C 0.808 176.887 176.117 -0.062 0.000 1.091 35 I CA 1.625 62.900 61.300 -0.042 0.000 1.368 35 I CB -0.728 37.263 38.000 -0.014 0.000 1.058 35 I HN 0.629 nan 8.210 nan 0.000 0.410 36 D N -1.001 119.352 120.400 -0.079 0.000 2.710 36 D HA 0.407 5.047 4.640 -0.001 0.000 0.276 36 D C -1.225 175.029 176.300 -0.076 0.000 1.267 36 D CA -0.055 53.899 54.000 -0.077 0.000 0.772 36 D CB 1.740 42.481 40.800 -0.099 0.000 1.299 36 D HN 0.160 nan 8.370 nan 0.000 0.421 37 S N 0.330 115.992 115.700 -0.063 0.000 2.615 37 S HA 0.817 5.287 4.470 -0.001 0.000 0.268 37 S C -1.694 172.866 174.600 -0.068 0.000 1.146 37 S CA -1.068 57.092 58.200 -0.067 0.000 0.818 37 S CB 1.949 65.116 63.200 -0.054 0.000 1.111 37 S HN 0.425 nan 8.310 nan 0.000 0.465 38 R N 0.420 120.864 120.500 -0.093 0.000 2.538 38 R HA 0.586 4.925 4.340 -0.001 0.000 0.292 38 R C -1.485 174.710 176.300 -0.174 0.000 1.008 38 R CA -0.413 55.621 56.100 -0.109 0.000 0.896 38 R CB 1.404 31.644 30.300 -0.101 0.000 1.187 38 R HN 0.817 nan 8.270 nan 0.000 0.440 39 I N 1.661 122.127 120.570 -0.174 0.000 2.436 39 I HA 0.647 4.816 4.170 -0.001 0.000 0.289 39 I C -0.275 175.676 176.117 -0.277 0.000 1.010 39 I CA -0.806 60.342 61.300 -0.253 0.000 1.098 39 I CB 2.154 40.077 38.000 -0.128 0.000 1.266 39 I HN 0.579 nan 8.210 nan 0.000 0.434 40 A N 6.094 128.640 122.820 -0.456 0.000 2.486 40 A HA 0.821 5.140 4.320 -0.001 0.000 0.300 40 A C -0.982 176.271 177.584 -0.553 0.000 1.048 40 A CA -0.607 51.106 52.037 -0.540 0.000 0.696 40 A CB 1.839 20.253 19.000 -0.976 0.000 1.278 40 A HN 0.701 nan 8.150 nan 0.000 0.405 41 M N 3.151 122.591 119.600 -0.267 0.000 2.055 41 M HA 0.682 5.161 4.480 -0.001 0.000 0.346 41 M C -2.253 174.132 176.300 0.142 0.000 1.074 41 M CA -0.619 54.640 55.300 -0.068 0.000 1.009 41 M CB -0.497 32.127 32.600 0.040 0.000 1.423 41 M HN 0.337 nan 8.290 nan 0.000 0.410 42 F N 4.538 124.485 119.950 -0.005 0.000 2.411 42 F HA 0.767 5.293 4.527 -0.001 0.000 0.352 42 F C 1.181 176.988 175.800 0.011 0.000 1.123 42 F CA -0.429 57.569 58.000 -0.003 0.000 1.044 42 F CB 0.724 39.715 39.000 -0.015 0.000 1.135 42 F HN 0.906 nan 8.300 nan 0.000 0.461 43 G N 4.271 113.189 108.800 0.196 0.000 2.561 43 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.289 43 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.289 43 G C 0.846 175.809 174.900 0.105 0.000 1.169 43 G CA 0.080 45.247 45.100 0.112 0.000 0.980 43 G HN 0.465 nan 8.290 nan 0.000 0.550 44 K N 1.829 122.283 120.400 0.090 0.000 2.372 44 K HA 0.242 4.562 4.320 -0.001 0.000 0.200 44 K C 0.425 177.082 176.600 0.096 0.000 1.022 44 K CA 0.248 56.583 56.287 0.080 0.000 1.125 44 K CB 0.676 33.212 32.500 0.060 0.000 0.855 44 K HN 0.574 nan 8.250 nan 0.000 0.524 45 E N 0.553 120.821 120.200 0.113 0.000 2.283 45 E HA 0.172 4.522 4.350 -0.001 0.000 0.271 45 E C -0.661 176.012 176.600 0.121 0.000 1.031 45 E CA -0.803 55.670 56.400 0.121 0.000 0.868 45 E CB 0.902 30.668 29.700 0.109 0.000 1.094 45 E HN -0.029 nan 8.360 nan 0.000 0.401 46 F N 1.761 121.696 119.950 -0.025 0.000 2.385 46 F HA 0.309 4.836 4.527 -0.001 0.000 0.360 46 F C -0.354 175.388 175.800 -0.096 0.000 1.122 46 F CA -0.487 57.473 58.000 -0.067 0.000 1.090 46 F CB 0.929 39.903 39.000 -0.045 0.000 1.150 46 F HN 0.233 nan 8.300 nan 0.000 0.472 47 T N 5.427 119.537 114.554 -0.741 0.000 2.807 47 T HA 0.685 5.035 4.350 -0.001 0.000 0.279 47 T C -1.332 172.863 174.700 -0.841 0.000 0.993 47 T CA -0.779 60.919 62.100 -0.671 0.000 0.970 47 T CB 1.646 70.198 68.868 -0.528 0.000 0.950 47 T HN 0.801 nan 8.240 nan 0.000 0.441 48 L N 3.362 124.211 121.223 -0.624 0.000 2.436 48 L HA 0.707 5.046 4.340 -0.001 0.000 0.268 48 L C -1.778 174.955 176.870 -0.228 0.000 0.974 48 L CA -0.880 53.688 54.840 -0.453 0.000 0.826 48 L CB 1.695 43.495 42.059 -0.431 0.000 1.291 48 L HN 0.793 nan 8.230 nan 0.000 0.406 49 L N 5.848 126.964 121.223 -0.178 0.000 2.322 49 L HA 0.696 5.035 4.340 -0.001 0.000 0.281 49 L C -0.443 176.371 176.870 -0.093 0.000 1.014 49 L CA -0.367 54.406 54.840 -0.112 0.000 0.815 49 L CB 1.820 43.821 42.059 -0.097 0.000 1.247 49 L HN 0.777 nan 8.230 nan 0.000 0.421 50 M N 4.145 123.703 119.600 -0.071 0.000 2.465 50 M HA 0.499 4.979 4.480 -0.001 0.000 0.284 50 M C -2.309 173.956 176.300 -0.058 0.000 1.212 50 M CA -0.731 54.531 55.300 -0.063 0.000 0.910 50 M CB 2.951 35.524 32.600 -0.045 0.000 1.725 50 M HN 0.434 nan 8.290 nan 0.000 0.477 51 L N 6.470 127.651 121.223 -0.069 0.000 2.372 51 L HA 0.735 5.074 4.340 -0.001 0.000 0.274 51 L C -1.410 175.430 176.870 -0.050 0.000 0.988 51 L CA -0.362 54.441 54.840 -0.061 0.000 0.833 51 L CB 1.454 43.442 42.059 -0.118 0.000 1.236 51 L HN 0.693 nan 8.230 nan 0.000 0.410 52 I N 1.597 122.143 120.570 -0.041 0.000 3.067 52 I HA 0.963 5.133 4.170 -0.001 0.000 0.312 52 I C -0.561 175.479 176.117 -0.128 0.000 1.073 52 I CA -0.566 60.693 61.300 -0.070 0.000 1.016 52 I CB 2.373 40.341 38.000 -0.054 0.000 1.227 52 I HN 0.676 nan 8.210 nan 0.000 0.456 53 S N 1.486 117.068 115.700 -0.197 0.000 2.564 53 S HA 1.011 5.480 4.470 -0.001 0.000 0.274 53 S C -0.502 173.987 174.600 -0.186 0.000 1.124 53 S CA -0.173 57.824 58.200 -0.338 0.000 0.869 53 S CB 1.731 64.537 63.200 -0.657 0.000 1.105 53 S HN 1.530 nan 8.310 nan 0.000 0.472 54 G N 0.704 109.415 108.800 -0.149 0.000 2.428 54 G HA2 0.551 4.511 3.960 -0.001 0.000 0.304 54 G HA3 0.551 4.511 3.960 -0.001 0.000 0.304 54 G C -0.588 174.282 174.900 -0.051 0.000 1.303 54 G CA -0.146 44.906 45.100 -0.081 0.000 0.825 54 G HN 1.586 nan 8.290 nan 0.000 0.484 55 S N 0.205 115.887 115.700 -0.030 0.000 2.608 55 S HA 0.484 4.954 4.470 -0.001 0.000 0.261 55 S C -0.943 173.653 174.600 -0.008 0.000 1.314 55 S CA -0.073 58.118 58.200 -0.014 0.000 0.992 55 S CB 1.977 65.171 63.200 -0.010 0.000 0.935 55 S HN 0.481 nan 8.310 nan 0.000 0.564 56 P HA -0.082 nan 4.420 nan 0.000 0.218 56 P C 1.624 178.925 177.300 0.002 0.000 1.149 56 P CA 1.278 64.381 63.100 0.006 0.000 0.817 56 P CB -0.106 31.600 31.700 0.010 0.000 0.785 57 S N -0.170 115.530 115.700 -0.001 0.000 2.345 57 S HA -0.113 4.356 4.470 -0.001 0.000 0.220 57 S C 1.958 176.555 174.600 -0.005 0.000 1.031 57 S CA 1.265 59.464 58.200 -0.002 0.000 0.996 57 S CB -0.928 62.271 63.200 -0.002 0.000 0.882 57 S HN 0.028 nan 8.310 nan 0.000 0.445 58 N N 1.575 120.269 118.700 -0.009 0.000 2.166 58 N HA -0.018 4.722 4.740 -0.001 0.000 0.186 58 N C 1.777 177.279 175.510 -0.014 0.000 1.019 58 N CA 1.150 54.192 53.050 -0.013 0.000 0.856 58 N CB -0.487 37.988 38.487 -0.019 0.000 0.993 58 N HN 0.383 nan 8.380 nan 0.000 0.426 59 I N 1.381 121.943 120.570 -0.013 0.000 2.179 59 I HA -0.194 3.975 4.170 -0.001 0.000 0.242 59 I C 1.920 178.034 176.117 -0.005 0.000 1.088 59 I CA 1.235 62.529 61.300 -0.011 0.000 1.357 59 I CB -1.498 36.499 38.000 -0.006 0.000 1.051 59 I HN 0.120 nan 8.210 nan 0.000 0.409 60 T N 0.577 115.130 114.554 -0.001 0.000 2.720 60 T HA -0.238 4.111 4.350 -0.001 0.000 0.268 60 T C 2.000 176.700 174.700 -0.001 0.000 1.037 60 T CA 1.733 63.833 62.100 0.001 0.000 1.144 60 T CB -0.322 68.547 68.868 0.002 0.000 0.864 60 T HN 0.153 nan 8.240 nan 0.000 0.444 61 R N 1.151 121.649 120.500 -0.003 0.000 2.105 61 R HA -0.066 4.274 4.340 -0.001 0.000 0.239 61 R C 2.070 178.367 176.300 -0.005 0.000 1.135 61 R CA 1.414 57.511 56.100 -0.004 0.000 0.967 61 R CB -1.011 29.285 30.300 -0.007 0.000 0.861 61 R HN 0.314 nan 8.270 nan 0.000 0.442 62 V N 0.732 120.642 119.914 -0.007 0.000 2.488 62 V HA -0.109 4.011 4.120 -0.001 0.000 0.246 62 V C 1.894 177.985 176.094 -0.004 0.000 1.046 62 V CA 1.980 64.275 62.300 -0.008 0.000 1.053 62 V CB -0.447 31.369 31.823 -0.012 0.000 0.679 62 V HN 0.399 nan 8.190 nan 0.000 0.458 63 E N 0.013 120.213 120.200 -0.001 0.000 2.268 63 E HA -0.141 4.209 4.350 -0.001 0.000 0.195 63 E C 2.138 178.740 176.600 0.004 0.000 0.995 63 E CA 1.631 58.033 56.400 0.003 0.000 0.836 63 E CB -0.116 29.587 29.700 0.005 0.000 0.763 63 E HN 0.600 nan 8.360 nan 0.000 0.491 64 T N 0.103 114.659 114.554 0.003 0.000 2.837 64 T HA -0.105 4.245 4.350 -0.001 0.000 0.248 64 T C 2.273 176.976 174.700 0.005 0.000 1.033 64 T CA 1.568 63.670 62.100 0.004 0.000 1.150 64 T CB -0.415 68.455 68.868 0.004 0.000 0.865 64 T HN 0.339 nan 8.240 nan 0.000 0.425 65 T N 1.659 116.215 114.554 0.002 0.000 2.833 65 T HA -0.042 4.308 4.350 -0.001 0.000 0.269 65 T C 1.985 176.686 174.700 0.002 0.000 1.054 65 T CA 0.776 62.878 62.100 0.002 0.000 1.135 65 T CB -0.706 68.161 68.868 -0.002 0.000 0.869 65 T HN 0.081 nan 8.240 nan 0.000 0.466 66 L N 2.587 123.810 121.223 -0.001 0.000 2.013 66 L HA 0.069 4.408 4.340 -0.001 0.000 0.212 66 L C -0.697 176.178 176.870 0.007 0.000 1.073 66 L CA 1.910 56.749 54.840 -0.001 0.000 0.753 66 L CB -1.235 40.824 42.059 -0.000 0.000 0.890 66 L HN 0.176 nan 8.230 nan 0.000 0.432 67 P HA -0.159 nan 4.420 nan 0.000 0.218 67 P C 2.031 179.347 177.300 0.027 0.000 1.148 67 P CA 1.372 64.484 63.100 0.020 0.000 0.822 67 P CB -0.035 31.675 31.700 0.017 0.000 0.784 68 L N -1.679 119.560 121.223 0.025 0.000 2.046 68 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 68 L C 2.343 179.249 176.870 0.061 0.000 1.077 68 L CA 0.997 55.859 54.840 0.036 0.000 0.747 68 L CB -1.090 40.986 42.059 0.028 0.000 0.896 68 L HN 0.003 nan 8.230 nan 0.000 0.432 69 L N 0.547 121.796 121.223 0.043 0.000 2.079 69 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 69 L C 2.301 179.227 176.870 0.095 0.000 1.081 69 L CA 2.026 56.888 54.840 0.037 0.000 0.752 69 L CB -0.911 41.110 42.059 -0.064 0.000 0.896 69 L HN 0.164 nan 8.230 nan 0.000 0.433 70 G N -1.889 106.947 108.800 0.061 0.000 2.598 70 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.215 70 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.215 70 G C 1.417 176.372 174.900 0.092 0.000 1.131 70 G CA 0.551 45.697 45.100 0.076 0.000 0.785 70 G HN 0.530 nan 8.290 nan 0.000 0.539 71 Q N 0.462 120.314 119.800 0.087 0.000 2.089 71 Q HA -0.088 4.251 4.340 -0.001 0.000 0.195 71 Q C 2.364 178.397 176.000 0.055 0.000 0.963 71 Q CA 1.228 57.068 55.803 0.060 0.000 0.834 71 Q CB -0.175 28.589 28.738 0.042 0.000 0.906 71 Q HN 0.694 nan 8.270 nan 0.000 0.452 72 Q N -1.481 118.370 119.800 0.086 0.000 2.415 72 Q HA -0.043 4.296 4.340 -0.001 0.000 0.206 72 Q C -0.191 175.648 176.000 -0.268 0.000 0.946 72 Q CA 0.735 56.513 55.803 -0.041 0.000 0.951 72 Q CB 0.197 28.910 28.738 -0.042 0.000 1.026 72 Q HN 0.472 nan 8.270 nan 0.000 0.510 73 H N -0.331 118.734 119.070 -0.007 0.000 3.367 73 H HA 0.157 4.713 4.556 -0.001 0.000 0.257 73 H C -0.652 174.676 175.328 -0.000 0.000 1.201 73 H CA -0.388 55.653 56.048 -0.012 0.000 1.102 73 H CB 0.792 30.540 29.762 -0.025 0.000 1.656 73 H HN 0.206 nan 8.280 nan 0.000 0.662 74 D N 0.469 120.920 120.400 0.085 0.000 2.983 74 D HA -0.199 4.441 4.640 -0.001 0.000 0.225 74 D C 0.026 176.374 176.300 0.080 0.000 1.174 74 D CA 0.510 54.547 54.000 0.062 0.000 0.831 74 D CB -0.753 40.072 40.800 0.042 0.000 1.104 74 D HN 0.401 nan 8.370 nan 0.000 0.421 75 L N 0.556 121.840 121.223 0.102 0.000 2.436 75 L HA 0.373 4.713 4.340 -0.001 0.000 0.265 75 L C 0.435 177.348 176.870 0.072 0.000 1.168 75 L CA -0.350 54.547 54.840 0.094 0.000 0.815 75 L CB 0.684 42.796 42.059 0.087 0.000 1.109 75 L HN -0.066 nan 8.230 nan 0.000 0.462 76 I N 2.862 123.472 120.570 0.068 0.000 2.389 76 I HA 0.317 4.487 4.170 -0.001 0.000 0.288 76 I C 0.014 176.157 176.117 0.042 0.000 0.999 76 I CA -0.445 60.885 61.300 0.049 0.000 1.129 76 I CB 1.773 39.799 38.000 0.044 0.000 1.288 76 I HN 0.573 nan 8.210 nan 0.000 0.444 77 T N 3.238 117.812 114.554 0.033 0.000 2.950 77 T HA 0.827 5.176 4.350 -0.001 0.000 0.288 77 T C -0.571 174.140 174.700 0.018 0.000 1.035 77 T CA -0.849 61.266 62.100 0.025 0.000 1.028 77 T CB 2.487 71.368 68.868 0.023 0.000 1.109 77 T HN 0.629 nan 8.240 nan 0.000 0.514 78 M N 2.069 121.676 119.600 0.012 0.000 2.294 78 M HA 0.518 4.998 4.480 -0.001 0.000 0.280 78 M C -2.071 174.232 176.300 0.005 0.000 1.085 78 M CA -0.506 54.800 55.300 0.009 0.000 0.969 78 M CB 1.725 34.329 32.600 0.008 0.000 1.770 78 M HN 0.814 nan 8.290 nan 0.000 0.485 79 M N 3.219 122.823 119.600 0.007 0.000 2.691 79 M HA 0.657 5.136 4.480 -0.001 0.000 0.293 79 M C -1.235 175.071 176.300 0.009 0.000 1.259 79 M CA -0.894 54.410 55.300 0.006 0.000 0.827 79 M CB 2.836 35.440 32.600 0.007 0.000 1.753 79 M HN 0.576 nan 8.290 nan 0.000 0.465 80 K N 1.274 121.680 120.400 0.010 0.000 2.592 80 K HA 0.364 4.683 4.320 -0.001 0.000 0.265 80 K C -1.584 175.029 176.600 0.020 0.000 1.006 80 K CA -0.552 55.743 56.287 0.014 0.000 0.907 80 K CB 1.805 34.313 32.500 0.012 0.000 1.309 80 K HN 0.757 nan 8.250 nan 0.000 0.452 81 R N 1.379 121.893 120.500 0.024 0.000 2.784 81 R HA 0.250 4.590 4.340 -0.001 0.000 0.266 81 R C 0.034 176.355 176.300 0.035 0.000 1.044 81 R CA 0.134 56.256 56.100 0.036 0.000 1.151 81 R CB 1.083 31.404 30.300 0.034 0.000 1.037 81 R HN 0.647 nan 8.270 nan 0.000 0.478 82 T N -0.533 114.049 114.554 0.048 0.000 2.786 82 T HA 0.202 4.552 4.350 -0.001 0.000 0.316 82 T C -0.681 174.022 174.700 0.006 0.000 1.503 82 T CA -0.644 61.472 62.100 0.027 0.000 1.019 82 T CB 1.280 70.162 68.868 0.024 0.000 1.415 82 T HN 0.517 nan 8.240 nan 0.000 0.496 83 S N 3.143 118.824 115.700 -0.030 0.000 2.580 83 S HA 0.357 4.826 4.470 -0.001 0.000 0.266 83 S C -2.180 172.272 174.600 -0.248 0.000 1.354 83 S CA -0.657 57.492 58.200 -0.086 0.000 1.008 83 S CB 0.104 63.270 63.200 -0.058 0.000 0.898 83 S HN 0.708 nan 8.310 nan 0.000 0.555 84 P HA 0.040 nan 4.420 nan 0.000 0.270 84 P C -0.927 176.175 177.300 -0.329 0.000 1.223 84 P CA -0.034 62.566 63.100 -0.833 0.000 0.785 84 P CB 0.252 31.689 31.700 -0.438 0.000 0.923 85 H N 1.679 120.551 119.070 -0.331 0.000 2.594 85 H HA 0.143 4.699 4.556 -0.001 0.000 0.304 85 H C -0.179 175.149 175.328 0.000 0.000 1.068 85 H CA -0.469 55.535 56.048 -0.075 0.000 1.308 85 H CB -0.006 29.771 29.762 0.025 0.000 1.409 85 H HN 0.277 nan 8.280 nan 0.000 0.460 86 D N 3.904 124.116 120.400 -0.313 0.000 2.339 86 D HA -0.016 4.624 4.640 -0.001 0.000 0.241 86 D C -0.133 175.950 176.300 -0.362 0.000 1.183 86 D CA -0.502 53.358 54.000 -0.233 0.000 0.859 86 D CB 0.225 40.949 40.800 -0.126 0.000 1.067 86 D HN 0.748 nan 8.370 nan 0.000 0.484 87 H N 2.740 121.613 119.070 -0.328 0.000 3.184 87 H HA -0.061 4.494 4.556 -0.001 0.000 0.274 87 H C -0.340 174.916 175.328 -0.120 0.000 0.962 87 H CA -0.100 55.815 56.048 -0.220 0.000 1.441 87 H CB 0.594 30.323 29.762 -0.054 0.000 1.518 87 H HN 0.303 nan 8.280 nan 0.000 0.539 88 Q N 5.035 124.880 119.800 0.076 0.000 2.456 88 Q HA 0.078 4.417 4.340 -0.001 0.000 0.234 88 Q C -0.093 175.879 176.000 -0.047 0.000 1.061 88 Q CA -0.488 55.300 55.803 -0.024 0.000 0.896 88 Q CB 0.970 29.733 28.738 0.042 0.000 1.233 88 Q HN 0.736 nan 8.270 nan 0.000 0.506 89 T N 0.464 114.821 114.554 -0.328 0.000 2.916 89 T HA 0.222 4.572 4.350 -0.001 0.000 0.303 89 T C 0.035 174.735 174.700 -0.000 0.000 1.025 89 T CA -0.424 61.524 62.100 -0.253 0.000 1.142 89 T CB 0.197 68.867 68.868 -0.330 0.000 0.947 89 T HN 0.569 nan 8.240 nan 0.000 0.544 90 H N 0.555 119.621 119.070 -0.007 0.000 2.489 90 H HA 0.725 5.281 4.556 -0.001 0.000 0.343 90 H C 0.434 175.762 175.328 -0.001 0.000 1.086 90 H CA -0.901 55.160 56.048 0.022 0.000 1.198 90 H CB 1.481 31.276 29.762 0.054 0.000 1.490 90 H HN 0.587 nan 8.280 nan 0.000 0.504 91 A N 3.232 126.077 122.820 0.041 0.000 2.095 91 A HA 0.217 4.537 4.320 -0.001 0.000 0.212 91 A C -0.522 176.919 177.584 -0.239 0.000 1.162 91 A CA 0.439 52.396 52.037 -0.133 0.000 0.753 91 A CB -0.196 18.796 19.000 -0.012 0.000 0.840 91 A HN 0.649 nan 8.150 nan 0.000 0.468 92 Y N -2.428 117.999 120.300 0.212 0.000 2.615 92 Y HA 0.522 5.072 4.550 -0.000 0.000 0.341 92 Y C -0.317 175.762 175.900 0.298 0.000 1.089 92 Y CA -0.767 57.475 58.100 0.236 0.000 1.049 92 Y CB 1.862 40.434 38.460 0.188 0.000 1.296 92 Y HN -0.171 nan 8.280 nan 0.000 0.470 93 T N 2.528 117.330 114.554 0.413 0.000 2.847 93 T HA 0.484 4.834 4.350 -0.001 0.000 0.291 93 T C -1.198 173.614 174.700 0.187 0.000 0.998 93 T CA -0.691 61.528 62.100 0.198 0.000 0.967 93 T CB 0.593 69.537 68.868 0.127 0.000 0.954 93 T HN 0.528 nan 8.240 nan 0.000 0.441 94 V N 1.907 121.868 119.914 0.079 0.000 2.427 94 V HA 0.685 4.805 4.120 -0.001 0.000 0.286 94 V C -0.370 175.635 176.094 -0.148 0.000 1.034 94 V CA -0.706 61.548 62.300 -0.076 0.000 0.893 94 V CB 1.293 33.062 31.823 -0.090 0.000 0.982 94 V HN 0.835 nan 8.190 nan 0.000 0.452 95 E N 3.934 124.023 120.200 -0.186 0.000 2.158 95 E HA 0.661 5.010 4.350 -0.001 0.000 0.271 95 E C -1.163 175.321 176.600 -0.194 0.000 0.911 95 E CA -0.719 55.595 56.400 -0.143 0.000 0.767 95 E CB 2.447 32.092 29.700 -0.091 0.000 1.120 95 E HN 0.651 nan 8.360 nan 0.000 0.405 96 V N 3.267 123.095 119.914 -0.143 0.000 2.667 96 V HA 0.356 4.476 4.120 -0.001 0.000 0.308 96 V C -1.306 174.775 176.094 -0.022 0.000 1.048 96 V CA -0.761 61.423 62.300 -0.193 0.000 0.928 96 V CB 1.421 33.140 31.823 -0.172 0.000 1.004 96 V HN 0.616 nan 8.190 nan 0.000 0.444 97 Y N 3.047 123.249 120.300 -0.163 0.000 2.322 97 Y HA 0.665 5.215 4.550 -0.000 0.000 0.324 97 Y C -0.706 175.107 175.900 -0.145 0.000 1.027 97 Y CA -0.568 57.447 58.100 -0.143 0.000 1.179 97 Y CB 1.882 40.267 38.460 -0.125 0.000 1.136 97 Y HN 0.379 nan 8.280 nan 0.000 0.449 98 V N 5.566 125.124 119.914 -0.593 0.000 2.555 98 V HA 0.509 4.628 4.120 -0.001 0.000 0.302 98 V C -0.832 174.937 176.094 -0.542 0.000 1.038 98 V CA -0.822 61.175 62.300 -0.504 0.000 0.887 98 V CB 1.977 33.345 31.823 -0.757 0.000 0.991 98 V HN 0.698 nan 8.190 nan 0.000 0.434 99 E N 1.955 121.947 120.200 -0.346 0.000 2.234 99 E HA 0.706 5.055 4.350 -0.001 0.000 0.266 99 E C -0.921 175.628 176.600 -0.086 0.000 0.877 99 E CA -0.289 55.924 56.400 -0.312 0.000 0.758 99 E CB 2.365 31.820 29.700 -0.408 0.000 1.170 99 E HN 0.637 nan 8.360 nan 0.000 0.415 100 S N 0.833 116.559 115.700 0.044 0.000 2.671 100 S HA 0.209 4.678 4.470 -0.001 0.000 0.277 100 S C -0.623 174.057 174.600 0.134 0.000 1.165 100 S CA -0.585 57.670 58.200 0.091 0.000 0.822 100 S CB 1.106 64.381 63.200 0.124 0.000 1.150 100 S HN 0.691 nan 8.310 nan 0.000 0.479 101 D N 0.059 120.512 120.400 0.089 0.000 2.388 101 D HA 0.139 4.779 4.640 -0.001 0.000 0.208 101 D C -0.629 175.704 176.300 0.055 0.000 1.035 101 D CA 0.136 54.185 54.000 0.081 0.000 0.875 101 D CB -0.033 40.796 40.800 0.049 0.000 0.984 101 D HN 0.315 nan 8.370 nan 0.000 0.508 102 D N 0.863 121.281 120.400 0.030 0.000 2.217 102 D HA 0.147 4.787 4.640 -0.001 0.000 0.243 102 D C 0.958 177.196 176.300 -0.103 0.000 1.054 102 D CA -0.386 53.594 54.000 -0.033 0.000 0.838 102 D CB 2.211 42.992 40.800 -0.032 0.000 1.162 102 D HN 0.173 nan 8.370 nan 0.000 0.472 103 K N 1.809 122.039 120.400 -0.283 0.000 2.353 103 K HA 0.128 4.448 4.320 -0.001 0.000 0.195 103 K C 0.571 176.913 176.600 -0.431 0.000 1.031 103 K CA -0.395 55.481 56.287 -0.685 0.000 1.079 103 K CB 0.244 31.881 32.500 -1.439 0.000 0.857 103 K HN 0.117 nan 8.250 nan 0.000 0.535 104 L N 3.228 124.310 121.223 -0.235 0.000 2.852 104 L HA 0.014 4.354 4.340 -0.001 0.000 0.281 104 L C 0.936 177.744 176.870 -0.103 0.000 1.110 104 L CA 1.850 56.602 54.840 -0.147 0.000 1.030 104 L CB -0.697 41.304 42.059 -0.095 0.000 1.405 104 L HN 0.657 nan 8.230 nan 0.000 0.464 105 G N 3.561 112.307 108.800 -0.090 0.000 2.269 105 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.277 105 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.277 105 G C 0.889 175.784 174.900 -0.009 0.000 1.008 105 G CA 0.731 45.807 45.100 -0.040 0.000 0.774 105 G HN 0.673 nan 8.290 nan 0.000 0.511 106 L N -0.027 121.201 121.223 0.009 0.000 2.095 106 L HA 0.129 4.468 4.340 -0.001 0.000 0.204 106 L C 2.878 179.901 176.870 0.255 0.000 1.080 106 L CA 2.999 57.907 54.840 0.114 0.000 0.759 106 L CB -0.748 41.408 42.059 0.162 0.000 0.914 106 L HN 0.241 nan 8.230 nan 0.000 0.439 107 T N 0.333 115.055 114.554 0.280 0.000 2.684 107 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 107 T C 1.568 176.425 174.700 0.262 0.000 1.036 107 T CA 1.662 63.962 62.100 0.333 0.000 1.148 107 T CB -0.385 68.662 68.868 0.297 0.000 0.863 107 T HN 0.593 nan 8.240 nan 0.000 0.436 108 E N 1.366 121.659 120.200 0.156 0.000 2.338 108 E HA -0.122 4.228 4.350 -0.001 0.000 0.197 108 E C 1.822 178.464 176.600 0.069 0.000 1.007 108 E CA 0.713 57.181 56.400 0.112 0.000 0.849 108 E CB -0.184 29.557 29.700 0.068 0.000 0.774 108 E HN 0.361 nan 8.360 nan 0.000 0.506 109 K N 0.279 120.685 120.400 0.010 0.000 2.062 109 K HA -0.022 4.298 4.320 -0.001 0.000 0.205 109 K C 1.889 178.348 176.600 -0.235 0.000 1.051 109 K CA 0.846 57.034 56.287 -0.165 0.000 0.941 109 K CB -0.246 32.060 32.500 -0.324 0.000 0.719 109 K HN 0.177 nan 8.250 nan 0.000 0.440 110 F N 1.248 121.246 119.950 0.080 0.000 2.293 110 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 110 F C 2.695 178.635 175.800 0.233 0.000 1.089 110 F CA 1.410 59.476 58.000 0.110 0.000 1.377 110 F CB -0.815 38.262 39.000 0.128 0.000 1.051 110 F HN 0.112 nan 8.300 nan 0.000 0.511 111 T N -2.515 112.263 114.554 0.374 0.000 2.857 111 T HA -0.203 4.146 4.350 -0.001 0.000 0.266 111 T C 1.882 176.746 174.700 0.272 0.000 1.048 111 T CA 1.220 63.547 62.100 0.379 0.000 1.139 111 T CB -0.470 68.549 68.868 0.252 0.000 0.874 111 T HN 0.132 nan 8.240 nan 0.000 0.455 112 Q N 0.486 120.380 119.800 0.156 0.000 2.124 112 Q HA -0.020 4.319 4.340 -0.001 0.000 0.202 112 Q C 1.809 177.846 176.000 0.061 0.000 0.977 112 Q CA 1.401 57.254 55.803 0.084 0.000 0.850 112 Q CB -0.957 27.799 28.738 0.030 0.000 0.901 112 Q HN 0.633 nan 8.270 nan 0.000 0.429 113 F N -0.495 119.376 119.950 -0.132 0.000 2.126 113 F HA -0.203 4.324 4.527 -0.001 0.000 0.299 113 F C 1.179 176.825 175.800 -0.258 0.000 1.096 113 F CA 1.438 59.283 58.000 -0.258 0.000 1.255 113 F CB -0.252 38.500 39.000 -0.413 0.000 0.997 113 F HN 0.139 nan 8.300 nan 0.000 0.479 114 F N 0.047 120.055 119.950 0.096 0.000 2.335 114 F HA 0.145 4.672 4.527 -0.000 0.000 0.296 114 F C 2.483 178.256 175.800 -0.045 0.000 1.091 114 F CA 0.781 58.770 58.000 -0.018 0.000 1.399 114 F CB -1.427 37.645 39.000 0.121 0.000 1.067 114 F HN 0.050 nan 8.300 nan 0.000 0.520 115 A N -0.078 122.829 122.820 0.144 0.000 1.873 115 A HA -0.213 4.107 4.320 -0.001 0.000 0.215 115 A C 2.115 179.703 177.584 0.007 0.000 1.186 115 A CA 1.444 53.529 52.037 0.080 0.000 0.616 115 A CB -0.863 18.182 19.000 0.075 0.000 0.823 115 A HN 0.399 nan 8.150 nan 0.000 0.442 116 Q N -0.732 119.041 119.800 -0.044 0.000 2.248 116 Q HA -0.166 4.174 4.340 -0.001 0.000 0.208 116 Q C 1.694 177.635 176.000 -0.099 0.000 0.984 116 Q CA 1.612 57.369 55.803 -0.077 0.000 0.875 116 Q CB -0.140 28.533 28.738 -0.108 0.000 0.910 116 Q HN 0.602 nan 8.270 nan 0.000 0.433 117 R N -0.139 120.277 120.500 -0.139 0.000 2.393 117 R HA 0.092 4.432 4.340 -0.001 0.000 0.244 117 R C -0.072 176.213 176.300 -0.024 0.000 0.920 117 R CA 0.006 56.037 56.100 -0.115 0.000 1.076 117 R CB 0.466 30.633 30.300 -0.223 0.000 1.119 117 R HN 0.182 nan 8.270 nan 0.000 0.524 118 Q N 0.140 119.943 119.800 0.005 0.000 2.481 118 Q HA -0.196 4.144 4.340 -0.001 0.000 0.272 118 Q C -0.774 175.259 176.000 0.056 0.000 1.157 118 Q CA 0.642 56.464 55.803 0.031 0.000 0.935 118 Q CB -1.403 27.345 28.738 0.016 0.000 1.338 118 Q HN 0.439 nan 8.270 nan 0.000 0.494 119 I N 0.686 121.314 120.570 0.097 0.000 2.315 119 I HA 0.332 4.502 4.170 -0.001 0.000 0.291 119 I C 1.138 177.301 176.117 0.077 0.000 1.006 119 I CA -0.299 61.067 61.300 0.111 0.000 1.265 119 I CB 1.290 39.423 38.000 0.222 0.000 1.387 119 I HN 0.104 nan 8.210 nan 0.000 0.475 120 G N 7.124 115.937 108.800 0.022 0.000 2.370 120 G HA2 0.525 4.485 3.960 -0.001 0.000 0.272 120 G HA3 0.525 4.485 3.960 -0.001 0.000 0.272 120 G C -0.200 174.651 174.900 -0.081 0.000 1.208 120 G CA -0.634 44.465 45.100 -0.002 0.000 0.856 120 G HN 0.494 nan 8.290 nan 0.000 0.500 121 M N 1.737 121.287 119.600 -0.084 0.000 2.291 121 M HA 0.437 4.917 4.480 -0.001 0.000 0.324 121 M C 1.152 177.396 176.300 -0.093 0.000 1.148 121 M CA -0.517 54.690 55.300 -0.155 0.000 1.104 121 M CB 1.959 34.491 32.600 -0.112 0.000 1.483 121 M HN 0.528 nan 8.290 nan 0.000 0.467 122 A N 0.664 123.420 122.820 -0.107 0.000 2.138 122 A HA 0.325 4.644 4.320 -0.001 0.000 0.203 122 A C 0.417 177.980 177.584 -0.036 0.000 1.286 122 A CA 0.507 52.502 52.037 -0.069 0.000 0.929 122 A CB 0.378 19.322 19.000 -0.094 0.000 0.975 122 A HN 0.804 nan 8.150 nan 0.000 0.480 123 S N -1.263 114.412 115.700 -0.041 0.000 2.537 123 S HA 0.705 5.175 4.470 -0.001 0.000 0.271 123 S C -1.225 173.370 174.600 -0.009 0.000 1.148 123 S CA -0.523 57.675 58.200 -0.004 0.000 0.868 123 S CB 1.085 64.291 63.200 0.010 0.000 1.115 123 S HN 0.906 nan 8.310 nan 0.000 0.461 124 L N 1.470 122.699 121.223 0.009 0.000 2.465 124 L HA 0.893 5.233 4.340 -0.001 0.000 0.257 124 L C -1.496 175.367 176.870 -0.011 0.000 0.988 124 L CA -0.201 54.644 54.840 0.009 0.000 0.827 124 L CB 2.121 44.203 42.059 0.038 0.000 1.397 124 L HN 1.281 nan 8.230 nan 0.000 0.410 125 S N 2.459 118.141 115.700 -0.030 0.000 2.566 125 S HA 0.906 5.375 4.470 -0.001 0.000 0.273 125 S C -1.236 173.293 174.600 -0.119 0.000 1.157 125 S CA -0.127 58.031 58.200 -0.069 0.000 0.938 125 S CB 1.804 64.963 63.200 -0.067 0.000 1.087 125 S HN 1.130 nan 8.310 nan 0.000 0.474 126 A N 3.197 125.934 122.820 -0.137 0.000 2.414 126 A HA 0.818 5.138 4.320 -0.001 0.000 0.286 126 A C -0.673 176.708 177.584 -0.338 0.000 1.073 126 A CA -0.615 51.253 52.037 -0.283 0.000 0.727 126 A CB 1.278 20.321 19.000 0.072 0.000 1.215 126 A HN 1.211 nan 8.150 nan 0.000 0.430 127 Q N 0.533 119.880 119.800 -0.755 0.000 2.522 127 Q HA 0.601 4.941 4.340 -0.001 0.000 0.285 127 Q C -1.337 174.452 176.000 -0.352 0.000 0.982 127 Q CA -0.813 54.787 55.803 -0.338 0.000 0.805 127 Q CB 1.227 29.858 28.738 -0.179 0.000 1.457 127 Q HN 0.360 nan 8.270 nan 0.000 0.394 128 T N 2.241 116.825 114.554 0.050 0.000 2.806 128 T HA 0.448 4.798 4.350 -0.001 0.000 0.290 128 T C 0.185 174.848 174.700 -0.062 0.000 0.966 128 T CA -0.439 61.723 62.100 0.104 0.000 1.060 128 T CB 0.281 69.251 68.868 0.170 0.000 0.927 128 T HN 0.338 nan 8.240 nan 0.000 0.485 129 I N 1.994 122.478 120.570 -0.143 0.000 2.566 129 I HA 0.265 4.435 4.170 -0.001 0.000 0.303 129 I C 1.827 177.891 176.117 -0.088 0.000 0.983 129 I CA -0.394 60.798 61.300 -0.180 0.000 1.235 129 I CB 1.082 38.866 38.000 -0.360 0.000 1.386 129 I HN 0.715 nan 8.210 nan 0.000 0.494 130 S N 3.354 119.012 115.700 -0.070 0.000 2.208 130 S HA -0.284 4.185 4.470 -0.001 0.000 0.433 130 S C 0.756 175.344 174.600 -0.020 0.000 0.994 130 S CA 2.372 60.550 58.200 -0.037 0.000 2.516 130 S CB 0.102 63.282 63.200 -0.033 0.000 1.857 130 S HN 0.805 nan 8.310 nan 0.000 0.498 140 Q N 0.436 120.293 119.800 0.096 0.000 2.257 140 Q HA 0.517 4.857 4.340 -0.001 0.000 0.262 140 Q C -1.641 174.500 176.000 0.235 0.000 0.997 140 Q CA -0.783 55.124 55.803 0.174 0.000 0.873 140 Q CB 2.114 30.992 28.738 0.233 0.000 1.312 140 Q HN 0.185 nan 8.270 nan 0.000 0.450 141 F N 1.918 121.948 119.950 0.134 0.000 2.444 141 F HA 0.343 4.870 4.527 -0.000 0.000 0.342 141 F C -0.827 175.101 175.800 0.212 0.000 1.121 141 F CA -0.356 57.707 58.000 0.104 0.000 0.997 141 F CB 0.849 39.874 39.000 0.042 0.000 1.130 141 F HN 0.490 nan 8.300 nan 0.000 0.454 142 H N 6.874 125.570 119.070 -0.623 0.000 2.489 142 H HA 0.521 5.077 4.556 -0.001 0.000 0.343 142 H C -0.665 174.192 175.328 -0.785 0.000 1.086 142 H CA -0.972 54.709 56.048 -0.612 0.000 1.198 142 H CB 2.124 31.646 29.762 -0.401 0.000 1.490 142 H HN 0.430 nan 8.280 nan 0.000 0.504 143 I N 2.249 122.449 120.570 -0.616 0.000 2.441 143 I HA 0.477 4.646 4.170 -0.001 0.000 0.295 143 I C -0.304 175.523 176.117 -0.485 0.000 0.994 143 I CA -0.668 60.358 61.300 -0.457 0.000 1.144 143 I CB 1.724 39.549 38.000 -0.292 0.000 1.314 143 I HN 0.572 nan 8.210 nan 0.000 0.445 144 A N 7.821 130.505 122.820 -0.227 0.000 2.357 144 A HA 0.833 5.153 4.320 -0.001 0.000 0.295 144 A C -0.912 176.661 177.584 -0.019 0.000 1.121 144 A CA -0.342 51.662 52.037 -0.055 0.000 0.742 144 A CB 0.825 19.896 19.000 0.119 0.000 1.181 144 A HN 0.648 nan 8.150 nan 0.000 0.454 145 I N 1.219 121.783 120.570 -0.010 0.000 2.608 145 I HA 0.449 4.619 4.170 -0.001 0.000 0.295 145 I C -0.083 175.980 176.117 -0.089 0.000 1.049 145 I CA -0.420 60.866 61.300 -0.023 0.000 1.063 145 I CB 2.628 40.663 38.000 0.058 0.000 1.248 145 I HN 0.517 nan 8.210 nan 0.000 0.424 146 S N 3.843 119.468 115.700 -0.124 0.000 2.519 146 S HA 0.852 5.322 4.470 -0.001 0.000 0.309 146 S C -0.668 173.791 174.600 -0.235 0.000 1.100 146 S CA -0.558 57.554 58.200 -0.147 0.000 1.059 146 S CB 1.793 64.943 63.200 -0.084 0.000 1.008 146 S HN 0.695 nan 8.310 nan 0.000 0.478 147 A N 3.457 126.107 122.820 -0.283 0.000 2.498 147 A HA 0.817 5.137 4.320 -0.001 0.000 0.298 147 A C -0.908 176.570 177.584 -0.176 0.000 1.075 147 A CA -0.959 50.883 52.037 -0.324 0.000 0.714 147 A CB 1.309 19.911 19.000 -0.663 0.000 1.299 147 A HN 0.750 nan 8.150 nan 0.000 0.407 148 R N 0.250 120.657 120.500 -0.155 0.000 2.387 148 R HA 0.588 4.928 4.340 -0.001 0.000 0.314 148 R C -0.703 175.621 176.300 0.040 0.000 0.958 148 R CA -0.618 55.420 56.100 -0.104 0.000 0.846 148 R CB 1.917 32.002 30.300 -0.358 0.000 1.147 148 R HN 0.736 nan 8.270 nan 0.000 0.447 149 V N -0.949 119.065 119.914 0.165 0.000 2.769 149 V HA 0.498 4.618 4.120 -0.001 0.000 0.312 149 V C -0.316 175.909 176.094 0.219 0.000 1.061 149 V CA -1.135 61.270 62.300 0.177 0.000 0.931 149 V CB 1.830 33.767 31.823 0.190 0.000 1.010 149 V HN 0.788 nan 8.190 nan 0.000 0.433 150 D N 2.597 123.088 120.400 0.151 0.000 2.440 150 D HA 0.273 4.913 4.640 -0.001 0.000 0.269 150 D C 1.411 177.794 176.300 0.140 0.000 1.249 150 D CA 0.155 54.233 54.000 0.129 0.000 1.055 150 D CB 0.506 41.346 40.800 0.066 0.000 1.104 150 D HN 0.715 nan 8.370 nan 0.000 0.561 151 S N -1.935 113.824 115.700 0.098 0.000 2.423 151 S HA -0.002 4.467 4.470 -0.001 0.000 0.231 151 S C 1.962 176.594 174.600 0.054 0.000 1.014 151 S CA 0.420 58.679 58.200 0.098 0.000 0.965 151 S CB -1.011 62.219 63.200 0.050 0.000 0.785 151 S HN 0.690 nan 8.310 nan 0.000 0.495 152 G N 0.234 109.055 108.800 0.036 0.000 2.956 152 G HA2 0.126 4.085 3.960 -0.001 0.000 0.207 152 G HA3 0.126 4.085 3.960 -0.001 0.000 0.207 152 G C 0.251 175.158 174.900 0.011 0.000 1.162 152 G CA 0.080 45.190 45.100 0.017 0.000 0.796 152 G HN 0.589 nan 8.290 nan 0.000 0.527 153 C N 0.645 119.954 119.300 0.014 0.000 2.295 153 C HA 0.479 4.939 4.460 -0.001 0.000 0.331 153 C C 0.540 175.497 174.990 -0.055 0.000 1.280 153 C CA -1.438 57.580 59.018 -0.001 0.000 1.746 153 C CB -0.545 27.215 27.740 0.032 0.000 2.328 153 C HN 0.474 nan 8.230 nan 0.000 0.521 154 N N 4.946 123.622 118.700 -0.040 0.000 2.402 154 N HA 0.126 4.866 4.740 -0.001 0.000 0.259 154 N C 1.221 176.681 175.510 -0.083 0.000 1.167 154 N CA -0.398 52.614 53.050 -0.063 0.000 0.949 154 N CB 0.471 38.946 38.487 -0.021 0.000 1.212 154 N HN 0.768 nan 8.380 nan 0.000 0.493 155 L N 2.974 124.051 121.223 -0.242 0.000 2.046 155 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 155 L C 2.384 179.203 176.870 -0.085 0.000 1.077 155 L CA 1.006 55.606 54.840 -0.399 0.000 0.747 155 L CB -0.325 41.056 42.059 -1.130 0.000 0.896 155 L HN 0.647 nan 8.230 nan 0.000 0.432 156 M N -0.105 119.451 119.600 -0.075 0.000 2.213 156 M HA -0.224 4.256 4.480 -0.001 0.000 0.263 156 M C 2.214 178.571 176.300 0.094 0.000 1.062 156 M CA 1.713 57.036 55.300 0.039 0.000 1.105 156 M CB -0.416 32.188 32.600 0.007 0.000 1.385 156 M HN 0.170 nan 8.290 nan 0.000 0.417 157 Q N -0.764 119.078 119.800 0.069 0.000 2.123 157 Q HA -0.150 4.190 4.340 -0.001 0.000 0.199 157 Q C 1.948 178.045 176.000 0.161 0.000 0.966 157 Q CA 1.323 57.182 55.803 0.092 0.000 0.845 157 Q CB -0.211 28.559 28.738 0.054 0.000 0.907 157 Q HN 0.531 nan 8.270 nan 0.000 0.439 158 L N 1.023 122.367 121.223 0.202 0.000 2.056 158 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 158 L C 2.357 179.472 176.870 0.409 0.000 1.078 158 L CA 2.079 57.107 54.840 0.313 0.000 0.749 158 L CB -0.585 41.689 42.059 0.358 0.000 0.901 158 L HN 0.313 nan 8.230 nan 0.000 0.433 159 Q N -0.740 119.282 119.800 0.370 0.000 2.119 159 Q HA -0.226 4.114 4.340 -0.001 0.000 0.201 159 Q C 2.037 178.215 176.000 0.297 0.000 0.972 159 Q CA 1.853 57.856 55.803 0.334 0.000 0.847 159 Q CB -0.050 28.876 28.738 0.314 0.000 0.903 159 Q HN 0.665 nan 8.270 nan 0.000 0.433 160 E N 0.184 120.519 120.200 0.225 0.000 2.047 160 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 160 E C 1.898 178.597 176.600 0.165 0.000 0.987 160 E CA 1.279 57.775 56.400 0.160 0.000 0.799 160 E CB 0.084 29.852 29.700 0.114 0.000 0.752 160 E HN 0.449 nan 8.360 nan 0.000 0.449 161 E N 0.180 120.519 120.200 0.231 0.000 2.110 161 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 161 E C 1.888 178.638 176.600 0.250 0.000 0.988 161 E CA 0.819 57.383 56.400 0.273 0.000 0.804 161 E CB -0.193 29.720 29.700 0.355 0.000 0.745 161 E HN 0.224 nan 8.360 nan 0.000 0.458 162 F N 2.393 122.405 119.950 0.103 0.000 2.186 162 F HA -0.146 4.380 4.527 -0.000 0.000 0.299 162 F C 1.580 177.279 175.800 -0.167 0.000 1.090 162 F CA 1.346 59.163 58.000 -0.305 0.000 1.307 162 F CB 0.087 38.985 39.000 -0.172 0.000 1.019 162 F HN -0.152 nan 8.300 nan 0.000 0.489 163 D N 0.563 120.895 120.400 -0.113 0.000 2.149 163 D HA -0.088 4.552 4.640 -0.001 0.000 0.201 163 D C 2.435 178.622 176.300 -0.187 0.000 0.972 163 D CA 1.359 55.256 54.000 -0.172 0.000 0.835 163 D CB -0.614 40.193 40.800 0.011 0.000 0.966 163 D HN 0.382 nan 8.370 nan 0.000 0.476 164 A N 1.028 123.783 122.820 -0.108 0.000 1.877 164 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 164 A C 2.159 179.651 177.584 -0.152 0.000 1.186 164 A CA 1.058 53.042 52.037 -0.087 0.000 0.620 164 A CB -0.789 18.197 19.000 -0.024 0.000 0.822 164 A HN 0.230 nan 8.150 nan 0.000 0.443 165 L N 0.005 121.090 121.223 -0.230 0.000 1.989 165 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 165 L C 2.518 179.204 176.870 -0.306 0.000 1.071 165 L CA 2.278 56.935 54.840 -0.305 0.000 0.749 165 L CB -1.073 40.691 42.059 -0.492 0.000 0.890 165 L HN 0.480 nan 8.230 nan 0.000 0.431 166 C N -0.965 118.104 119.300 -0.384 0.000 2.413 166 C HA -0.181 4.278 4.460 -0.001 0.000 0.277 166 C C 2.639 177.531 174.990 -0.163 0.000 1.265 166 C CA 1.472 60.329 59.018 -0.269 0.000 1.752 166 C CB -1.367 26.117 27.740 -0.426 0.000 1.998 166 C HN 0.654 nan 8.230 nan 0.000 0.489 167 T N 0.915 115.376 114.554 -0.154 0.000 2.737 167 T HA -0.082 4.268 4.350 -0.001 0.000 0.265 167 T C 2.166 176.815 174.700 -0.085 0.000 1.038 167 T CA 1.560 63.602 62.100 -0.096 0.000 1.144 167 T CB -0.450 68.373 68.868 -0.075 0.000 0.866 167 T HN 0.630 nan 8.240 nan 0.000 0.434 168 A N 1.251 124.011 122.820 -0.101 0.000 1.917 168 A HA -0.013 4.307 4.320 -0.001 0.000 0.219 168 A C 2.034 179.565 177.584 -0.088 0.000 1.182 168 A CA 1.333 53.316 52.037 -0.090 0.000 0.633 168 A CB -0.740 18.197 19.000 -0.104 0.000 0.819 168 A HN 0.523 nan 8.150 nan 0.000 0.448 169 L N -1.199 119.961 121.223 -0.104 0.000 2.607 169 L HA 0.109 4.448 4.340 -0.001 0.000 0.228 169 L C 0.464 177.311 176.870 -0.039 0.000 1.123 169 L CA 0.402 55.195 54.840 -0.078 0.000 0.890 169 L CB -0.305 41.693 42.059 -0.102 0.000 1.103 169 L HN 0.462 nan 8.230 nan 0.000 0.468 170 D N 1.045 121.417 120.400 -0.045 0.000 2.689 170 D HA -0.158 4.481 4.640 -0.001 0.000 0.237 170 D C -0.388 175.902 176.300 -0.017 0.000 1.148 170 D CA 0.872 54.853 54.000 -0.032 0.000 0.656 170 D CB -0.574 40.211 40.800 -0.024 0.000 1.050 170 D HN 0.200 nan 8.370 nan 0.000 0.426 171 V N -2.657 117.245 119.914 -0.019 0.000 3.074 171 V HA 0.672 4.792 4.120 -0.001 0.000 0.314 171 V C -0.050 176.016 176.094 -0.047 0.000 1.117 171 V CA -1.003 61.290 62.300 -0.012 0.000 1.014 171 V CB 2.041 33.884 31.823 0.033 0.000 1.057 171 V HN 0.083 nan 8.190 nan 0.000 0.438 172 Q N 1.011 120.778 119.800 -0.054 0.000 2.296 172 Q HA 0.681 5.020 4.340 -0.001 0.000 0.257 172 Q C -0.017 175.942 176.000 -0.068 0.000 0.942 172 Q CA 0.067 55.838 55.803 -0.054 0.000 0.939 172 Q CB 1.673 30.387 28.738 -0.040 0.000 1.198 172 Q HN 1.160 nan 8.270 nan 0.000 0.429 173 G N 0.935 109.716 108.800 -0.031 0.000 2.638 173 G HA2 0.573 4.532 3.960 -0.001 0.000 0.302 173 G HA3 0.573 4.532 3.960 -0.001 0.000 0.302 173 G C -0.988 174.080 174.900 0.280 0.000 1.365 173 G CA -0.543 44.613 45.100 0.094 0.000 0.987 173 G HN 0.531 nan 8.290 nan 0.000 0.495 174 S N 0.315 116.186 115.700 0.284 0.000 2.599 174 S HA 0.836 5.306 4.470 -0.001 0.000 0.294 174 S C -0.848 173.711 174.600 -0.068 0.000 1.094 174 S CA -0.856 57.438 58.200 0.157 0.000 0.931 174 S CB 2.188 65.426 63.200 0.064 0.000 1.093 174 S HN 0.799 nan 8.310 nan 0.000 0.488 175 L N 1.380 122.492 121.223 -0.185 0.000 2.370 175 L HA 0.650 4.990 4.340 -0.001 0.000 0.266 175 L C -1.119 175.528 176.870 -0.372 0.000 1.002 175 L CA -0.519 54.040 54.840 -0.468 0.000 0.818 175 L CB 1.949 43.649 42.059 -0.599 0.000 1.325 175 L HN 0.914 nan 8.230 nan 0.000 0.418 176 N N 2.390 120.812 118.700 -0.464 0.000 2.235 176 N HA 0.492 5.231 4.740 -0.001 0.000 0.293 176 N C -1.944 173.318 175.510 -0.415 0.000 1.083 176 N CA -0.421 52.443 53.050 -0.311 0.000 0.801 176 N CB 1.898 40.295 38.487 -0.150 0.000 1.559 176 N HN 0.284 nan 8.380 nan 0.000 0.472 177 F N 2.511 122.478 119.950 0.028 0.000 2.495 177 F HA 0.615 5.141 4.527 -0.001 0.000 0.327 177 F C 0.070 175.968 175.800 0.162 0.000 1.103 177 F CA -0.491 57.561 58.000 0.087 0.000 0.949 177 F CB 1.408 40.422 39.000 0.025 0.000 1.142 177 F HN 0.197 nan 8.300 nan 0.000 0.457 178 I N 3.660 124.492 120.570 0.436 0.000 2.512 178 I HA 0.306 4.476 4.170 -0.001 0.000 0.287 178 I C -0.842 175.416 176.117 0.235 0.000 1.069 178 I CA -0.929 60.536 61.300 0.276 0.000 1.056 178 I CB 2.107 40.200 38.000 0.154 0.000 1.229 178 I HN 0.541 nan 8.210 nan 0.000 0.429 179 K N 4.251 124.675 120.400 0.040 0.000 2.087 179 K HA 0.637 4.957 4.320 -0.001 0.000 0.255 179 K C -0.855 175.647 176.600 -0.163 0.000 0.988 179 K CA -0.729 55.363 56.287 -0.324 0.000 0.915 179 K CB 1.297 33.437 32.500 -0.600 0.000 1.043 179 K HN 0.695 nan 8.250 nan 0.000 0.457 180 N N 0.000 118.570 118.700 -0.217 0.000 1.763 180 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 180 N CA 0.000 52.964 53.050 -0.144 0.000 0.885 180 N CB 0.000 38.404 38.487 -0.139 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667