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 3how_1_D DATA FIRST_RESID 3 DATA SEQUENCE VSTSTFQTRR RRLKKVEEEE NAATLQLGQE FQLKQINHQG EEEELIALNL DATA SEQUENCE SEARLVIKEA LVERRRAFKR SQKKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXTREKE LESIDVLLEQ TTGGNNKDLK NTMQYLTNFS DATA SEQUENCE RFRDQETVGA VIQLLKSTGL HPFEVAQLGS LACDTADEAK TLIPSLNNKI DATA SEQUENCE SDDELERILK ELSNLETLY 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.096 176.094 0.004 0.000 1.182 3 V CA 0.000 62.303 62.300 0.004 0.000 1.235 3 V CB 0.000 31.825 31.823 0.004 0.000 1.184 4 S N 0.832 116.532 115.700 0.000 0.000 2.288 4 S HA 0.393 4.863 4.470 -0.000 0.000 0.198 4 S C 0.851 175.451 174.600 0.000 0.000 1.021 4 S CA 1.580 59.779 58.200 -0.002 0.000 0.973 4 S CB 0.100 63.294 63.200 -0.009 0.000 0.946 4 S HN 1.314 nan 8.310 nan 0.000 0.470 5 T N 0.758 115.309 114.554 -0.004 0.000 3.712 5 T HA 0.063 4.413 4.350 -0.000 0.000 0.299 5 T C -0.662 174.027 174.700 -0.019 0.000 0.706 5 T CA -0.057 62.043 62.100 -0.001 0.000 0.961 5 T CB -0.347 68.524 68.868 0.006 0.000 1.326 5 T HN 0.277 nan 8.240 nan 0.000 0.459 6 S N 2.313 118.006 115.700 -0.012 0.000 2.634 6 S HA 0.720 5.190 4.470 -0.000 0.000 0.254 6 S C 0.257 174.815 174.600 -0.070 0.000 1.299 6 S CA 0.734 58.913 58.200 -0.035 0.000 0.974 6 S CB 0.992 64.190 63.200 -0.004 0.000 1.001 6 S HN 1.163 nan 8.310 nan 0.000 0.584 7 T N 1.582 116.052 114.554 -0.139 0.000 3.867 7 T HA 0.255 4.605 4.350 -0.000 0.000 0.308 7 T C 0.096 174.461 174.700 -0.559 0.000 0.716 7 T CA -0.135 61.764 62.100 -0.336 0.000 1.031 7 T CB -1.093 67.464 68.868 -0.519 0.000 1.062 7 T HN 0.989 nan 8.240 nan 0.000 0.482 8 F N 2.483 122.416 119.950 -0.029 0.000 2.809 8 F HA -0.231 4.296 4.527 -0.000 0.000 0.225 8 F C 0.233 176.017 175.800 -0.028 0.000 1.041 8 F CA 1.386 59.375 58.000 -0.019 0.000 0.760 8 F CB -1.938 37.016 39.000 -0.077 0.000 0.706 8 F HN 0.774 nan 8.300 nan 0.000 0.689 9 Q N -0.711 118.990 119.800 -0.164 0.000 2.444 9 Q HA 0.413 4.753 4.340 -0.000 0.000 0.239 9 Q C -0.925 175.013 176.000 -0.103 0.000 0.853 9 Q CA -0.287 55.467 55.803 -0.082 0.000 0.856 9 Q CB 1.151 29.823 28.738 -0.109 0.000 1.413 9 Q HN 0.326 nan 8.270 nan 0.000 0.437 10 T N 0.485 115.013 114.554 -0.044 0.000 3.145 10 T HA 0.559 4.909 4.350 -0.000 0.000 0.362 10 T C -0.213 174.468 174.700 -0.031 0.000 1.340 10 T CA -0.856 61.218 62.100 -0.044 0.000 1.069 10 T CB -0.174 68.678 68.868 -0.026 0.000 1.129 10 T HN 0.674 nan 8.240 nan 0.000 0.585 11 R N 1.454 121.931 120.500 -0.040 0.000 2.390 11 R HA 0.413 4.753 4.340 -0.000 0.000 0.291 11 R C 0.273 176.559 176.300 -0.024 0.000 1.070 11 R CA -0.964 55.120 56.100 -0.027 0.000 1.014 11 R CB 0.510 30.793 30.300 -0.027 0.000 1.007 11 R HN 0.490 nan 8.270 nan 0.000 0.466 12 R N 2.178 122.668 120.500 -0.016 0.000 2.523 12 R HA -0.116 4.224 4.340 -0.000 0.000 0.281 12 R C -0.396 175.895 176.300 -0.015 0.000 0.969 12 R CA 0.013 56.105 56.100 -0.013 0.000 1.093 12 R CB 0.461 30.756 30.300 -0.009 0.000 0.917 12 R HN 0.744 nan 8.270 nan 0.000 0.408 13 R N 4.253 124.745 120.500 -0.014 0.000 4.154 13 R HA 0.073 4.413 4.340 -0.000 0.000 0.186 13 R C 0.303 176.596 176.300 -0.011 0.000 1.750 13 R CA -0.085 56.007 56.100 -0.014 0.000 1.431 13 R CB 0.014 30.305 30.300 -0.014 0.000 1.383 13 R HN 0.407 nan 8.270 nan 0.000 0.788 14 R N 1.743 122.237 120.500 -0.010 0.000 2.421 14 R HA -0.108 4.232 4.340 -0.000 0.000 0.208 14 R C 0.939 177.235 176.300 -0.008 0.000 1.103 14 R CA 0.792 56.887 56.100 -0.008 0.000 1.065 14 R CB -0.897 29.399 30.300 -0.007 0.000 0.839 14 R HN 0.740 nan 8.270 nan 0.000 0.480 15 L N -0.319 120.898 121.223 -0.009 0.000 4.749 15 L HA -0.381 3.959 4.340 -0.000 0.000 0.383 15 L C 0.325 177.190 176.870 -0.008 0.000 0.807 15 L CA 2.708 57.543 54.840 -0.008 0.000 2.464 15 L CB -1.315 40.740 42.059 -0.007 0.000 0.940 15 L HN 0.321 nan 8.230 nan 0.000 0.659 16 K N 1.309 121.704 120.400 -0.007 0.000 3.319 16 K HA 0.127 4.447 4.320 -0.000 0.000 0.296 16 K C 0.906 177.502 176.600 -0.008 0.000 0.916 16 K CA 0.606 56.889 56.287 -0.007 0.000 1.103 16 K CB -0.549 31.947 32.500 -0.006 0.000 1.142 16 K HN 0.670 nan 8.250 nan 0.000 0.416 17 K N -0.372 120.023 120.400 -0.009 0.000 2.739 17 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 17 K C -0.020 176.574 176.600 -0.010 0.000 0.977 17 K CA 0.828 57.108 56.287 -0.010 0.000 0.942 17 K CB -1.474 31.019 32.500 -0.011 0.000 0.778 17 K HN 0.336 nan 8.250 nan 0.000 0.482 18 V N -2.785 117.124 119.914 -0.008 0.000 2.444 18 V HA 0.713 4.833 4.120 -0.000 0.000 0.294 18 V C 0.179 176.269 176.094 -0.007 0.000 1.022 18 V CA -0.693 61.602 62.300 -0.008 0.000 0.850 18 V CB 1.357 33.176 31.823 -0.007 0.000 0.992 18 V HN 0.194 nan 8.190 nan 0.000 0.426 19 E N 1.506 121.701 120.200 -0.007 0.000 1.143 19 E HA -0.069 4.281 4.350 -0.000 0.000 0.201 19 E C 0.317 176.913 176.600 -0.007 0.000 0.851 19 E CA 0.566 56.962 56.400 -0.006 0.000 0.858 19 E CB -0.311 29.385 29.700 -0.006 0.000 4.764 19 E HN 0.987 nan 8.360 nan 0.000 0.578 20 E N 2.644 122.840 120.200 -0.007 0.000 2.562 20 E HA -0.079 4.271 4.350 -0.000 0.000 0.241 20 E C 0.023 176.619 176.600 -0.007 0.000 1.136 20 E CA 0.493 56.889 56.400 -0.007 0.000 0.952 20 E CB 0.012 29.707 29.700 -0.008 0.000 0.975 20 E HN 0.303 nan 8.360 nan 0.000 0.494 21 E N 2.265 122.460 120.200 -0.007 0.000 2.428 21 E HA -0.047 4.303 4.350 -0.000 0.000 0.257 21 E C 0.018 176.610 176.600 -0.012 0.000 1.197 21 E CA 0.004 56.399 56.400 -0.010 0.000 0.974 21 E CB 0.540 30.234 29.700 -0.010 0.000 0.976 21 E HN 0.628 nan 8.360 nan 0.000 0.463 22 E N 0.907 121.097 120.200 -0.017 0.000 2.322 22 E HA 0.229 4.579 4.350 -0.000 0.000 0.257 22 E C -0.815 175.766 176.600 -0.032 0.000 1.155 22 E CA -0.678 55.709 56.400 -0.022 0.000 0.936 22 E CB 0.333 30.019 29.700 -0.022 0.000 1.130 22 E HN 0.165 nan 8.360 nan 0.000 0.465 23 N N -0.189 118.486 118.700 -0.042 0.000 2.421 23 N HA 0.634 5.374 4.740 -0.000 0.000 0.285 23 N C -0.960 174.499 175.510 -0.084 0.000 1.027 23 N CA -0.495 52.514 53.050 -0.068 0.000 0.918 23 N CB 1.671 40.113 38.487 -0.075 0.000 1.152 23 N HN 0.688 nan 8.380 nan 0.000 0.485 24 A N 0.416 123.170 122.820 -0.109 0.000 2.701 24 A HA 0.859 5.179 4.320 -0.000 0.000 0.290 24 A C -1.040 176.447 177.584 -0.161 0.000 1.267 24 A CA -0.429 51.544 52.037 -0.107 0.000 0.709 24 A CB 0.328 19.286 19.000 -0.070 0.000 1.352 24 A HN 0.531 nan 8.150 nan 0.000 0.519 25 A N 0.326 123.075 122.820 -0.118 0.000 3.106 25 A HA 0.500 4.820 4.320 -0.000 0.000 0.306 25 A C 0.643 178.173 177.584 -0.090 0.000 1.192 25 A CA 0.738 52.697 52.037 -0.130 0.000 0.994 25 A CB -1.168 17.813 19.000 -0.032 0.000 1.107 25 A HN 1.510 nan 8.150 nan 0.000 0.585 26 T N -2.530 111.962 114.554 -0.104 0.000 3.174 26 T HA 0.355 4.705 4.350 -0.000 0.000 0.269 26 T C 0.539 175.184 174.700 -0.091 0.000 1.017 26 T CA 0.080 62.140 62.100 -0.067 0.000 0.899 26 T CB -0.952 67.888 68.868 -0.048 0.000 1.077 26 T HN 0.739 nan 8.240 nan 0.000 0.552 27 L N -0.132 120.986 121.223 -0.176 0.000 3.717 27 L HA -0.168 4.172 4.340 -0.000 0.000 0.411 27 L C 0.076 176.847 176.870 -0.165 0.000 1.233 27 L CA 0.366 55.044 54.840 -0.269 0.000 0.917 27 L CB -1.765 40.160 42.059 -0.223 0.000 1.902 27 L HN 0.542 nan 8.230 nan 0.000 0.894 28 Q N 1.252 120.961 119.800 -0.152 0.000 2.508 28 Q HA 0.539 4.879 4.340 -0.000 0.000 0.247 28 Q C -0.436 175.502 176.000 -0.103 0.000 1.047 28 Q CA -0.575 55.179 55.803 -0.082 0.000 0.783 28 Q CB 0.783 29.489 28.738 -0.053 0.000 1.172 28 Q HN 0.262 nan 8.270 nan 0.000 0.515 29 L N 1.133 122.309 121.223 -0.078 0.000 2.376 29 L HA 0.680 5.020 4.340 -0.000 0.000 0.267 29 L C 1.157 178.063 176.870 0.061 0.000 1.035 29 L CA -0.585 54.219 54.840 -0.061 0.000 0.800 29 L CB -0.135 41.869 42.059 -0.090 0.000 1.290 29 L HN 0.668 nan 8.230 nan 0.000 0.462 30 G N -0.235 108.646 108.800 0.136 0.000 2.825 30 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.241 30 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.241 30 G C 0.632 175.605 174.900 0.123 0.000 1.239 30 G CA -0.093 45.094 45.100 0.144 0.000 0.859 30 G HN 0.785 nan 8.290 nan 0.000 0.598 31 Q N -0.606 119.219 119.800 0.041 0.000 2.170 31 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 31 Q C 1.909 177.886 176.000 -0.037 0.000 0.976 31 Q CA 1.326 57.133 55.803 0.006 0.000 0.858 31 Q CB 0.013 28.733 28.738 -0.031 0.000 0.907 31 Q HN 0.654 nan 8.270 nan 0.000 0.433 32 E N -0.424 119.711 120.200 -0.109 0.000 2.495 32 E HA -0.086 4.264 4.350 -0.000 0.000 0.204 32 E C -0.808 175.362 176.600 -0.717 0.000 1.163 32 E CA 0.540 56.702 56.400 -0.397 0.000 0.922 32 E CB -0.111 29.308 29.700 -0.469 0.000 0.918 32 E HN 0.253 nan 8.360 nan 0.000 0.537 33 F N -0.915 119.058 119.950 0.038 0.000 2.438 33 F HA 0.174 4.701 4.527 -0.000 0.000 0.381 33 F C -0.220 175.625 175.800 0.076 0.000 1.448 33 F CA -0.842 57.200 58.000 0.069 0.000 1.070 33 F CB 0.150 39.179 39.000 0.048 0.000 1.432 33 F HN -0.195 nan 8.300 nan 0.000 0.504 34 Q N 0.109 120.012 119.800 0.171 0.000 2.317 34 Q HA 0.376 4.716 4.340 -0.000 0.000 0.229 34 Q C 0.929 176.987 176.000 0.097 0.000 0.984 34 Q CA -0.637 55.244 55.803 0.129 0.000 0.911 34 Q CB 1.203 29.989 28.738 0.079 0.000 1.217 34 Q HN 0.227 nan 8.270 nan 0.000 0.501 35 L N 0.252 121.495 121.223 0.033 0.000 2.275 35 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 35 L C 0.136 176.995 176.870 -0.019 0.000 1.119 35 L CA 1.532 56.340 54.840 -0.053 0.000 0.790 35 L CB -0.360 41.613 42.059 -0.143 0.000 0.919 35 L HN 0.438 nan 8.230 nan 0.000 0.443 36 K N 1.197 121.603 120.400 0.011 0.000 2.356 36 K HA 0.293 4.613 4.320 -0.000 0.000 0.243 36 K C -0.350 176.274 176.600 0.040 0.000 1.072 36 K CA -0.174 56.119 56.287 0.011 0.000 1.014 36 K CB 0.573 33.080 32.500 0.012 0.000 1.523 36 K HN 0.197 nan 8.250 nan 0.000 0.455 37 Q N 1.852 121.666 119.800 0.024 0.000 2.416 37 Q HA 0.543 4.883 4.340 -0.000 0.000 0.279 37 Q C -0.629 175.309 176.000 -0.103 0.000 1.101 37 Q CA -1.036 54.814 55.803 0.079 0.000 0.830 37 Q CB 1.496 30.351 28.738 0.195 0.000 1.402 37 Q HN 0.321 nan 8.270 nan 0.000 0.445 38 I N 1.981 122.487 120.570 -0.107 0.000 2.325 38 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 38 I C 0.036 175.781 176.117 -0.619 0.000 1.019 38 I CA -0.794 60.378 61.300 -0.213 0.000 1.302 38 I CB 0.686 38.732 38.000 0.078 0.000 1.401 38 I HN 0.668 nan 8.210 nan 0.000 0.485 39 N N 3.918 122.390 118.700 -0.381 0.000 2.399 39 N HA -0.000 4.740 4.740 -0.000 0.000 0.250 39 N C 0.849 176.255 175.510 -0.173 0.000 1.272 39 N CA 0.240 53.081 53.050 -0.348 0.000 0.928 39 N CB 0.459 38.837 38.487 -0.182 0.000 1.158 39 N HN 0.477 nan 8.380 nan 0.000 0.463 40 H N -0.370 118.612 119.070 -0.147 0.000 2.567 40 H HA -0.008 4.548 4.556 -0.000 0.000 0.276 40 H C 0.113 175.422 175.328 -0.032 0.000 1.016 40 H CA 0.292 56.309 56.048 -0.052 0.000 1.186 40 H CB 0.521 30.266 29.762 -0.027 0.000 1.351 40 H HN 0.430 nan 8.280 nan 0.000 0.605 41 Q N -0.819 119.022 119.800 0.069 0.000 2.186 41 Q HA 0.192 4.532 4.340 -0.000 0.000 0.241 41 Q C 1.125 177.135 176.000 0.017 0.000 0.849 41 Q CA 0.317 56.139 55.803 0.032 0.000 1.053 41 Q CB 0.914 29.659 28.738 0.012 0.000 1.146 41 Q HN 0.505 nan 8.270 nan 0.000 0.475 42 G N 0.784 109.601 108.800 0.028 0.000 2.219 42 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.271 42 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.271 42 G C -0.149 174.750 174.900 -0.002 0.000 0.991 42 G CA 1.016 46.129 45.100 0.022 0.000 0.685 42 G HN 0.499 nan 8.290 nan 0.000 0.531 43 E N 0.379 120.566 120.200 -0.022 0.000 2.216 43 E HA 0.580 4.930 4.350 -0.000 0.000 0.279 43 E C -0.164 176.403 176.600 -0.055 0.000 0.997 43 E CA -0.967 55.416 56.400 -0.030 0.000 0.817 43 E CB 1.591 31.275 29.700 -0.027 0.000 1.096 43 E HN 0.414 nan 8.360 nan 0.000 0.393 44 E N 1.865 122.040 120.200 -0.042 0.000 2.414 44 E HA -0.040 4.310 4.350 -0.000 0.000 0.263 44 E C -0.469 176.092 176.600 -0.066 0.000 1.000 44 E CA 0.615 56.984 56.400 -0.052 0.000 0.914 44 E CB 0.691 30.374 29.700 -0.028 0.000 0.948 44 E HN 0.494 nan 8.360 nan 0.000 0.444 45 E N 2.994 123.139 120.200 -0.090 0.000 2.291 45 E HA 0.065 4.415 4.350 -0.000 0.000 0.276 45 E C -1.175 175.378 176.600 -0.079 0.000 0.896 45 E CA -0.481 55.866 56.400 -0.087 0.000 0.774 45 E CB 1.418 31.046 29.700 -0.120 0.000 1.227 45 E HN 0.463 nan 8.360 nan 0.000 0.413 46 E N 4.551 124.718 120.200 -0.054 0.000 2.413 46 E HA -0.012 4.338 4.350 -0.000 0.000 0.263 46 E C 0.179 176.757 176.600 -0.036 0.000 1.015 46 E CA -0.456 55.916 56.400 -0.046 0.000 0.916 46 E CB 0.660 30.334 29.700 -0.044 0.000 0.947 46 E HN 0.483 nan 8.360 nan 0.000 0.440 47 L N 4.449 125.661 121.223 -0.018 0.000 2.558 47 L HA -0.080 4.260 4.340 -0.000 0.000 0.301 47 L C -0.416 176.482 176.870 0.047 0.000 1.267 47 L CA 0.856 55.719 54.840 0.039 0.000 0.854 47 L CB 0.177 42.285 42.059 0.082 0.000 1.103 47 L HN 0.550 nan 8.230 nan 0.000 0.522 48 I N 4.518 125.138 120.570 0.084 0.000 2.448 48 I HA 0.355 4.525 4.170 -0.000 0.000 0.281 48 I C 0.165 176.348 176.117 0.111 0.000 1.027 48 I CA -0.510 60.834 61.300 0.074 0.000 1.111 48 I CB 0.936 38.962 38.000 0.043 0.000 1.236 48 I HN 0.656 nan 8.210 nan 0.000 0.452 49 A N 7.909 130.792 122.820 0.106 0.000 2.318 49 A HA 0.857 5.177 4.320 -0.000 0.000 0.324 49 A C -0.659 176.958 177.584 0.054 0.000 1.170 49 A CA -0.542 51.558 52.037 0.105 0.000 0.810 49 A CB 1.181 20.269 19.000 0.147 0.000 1.198 49 A HN 0.635 nan 8.150 nan 0.000 0.484 50 L N 2.569 123.815 121.223 0.038 0.000 2.295 50 L HA 0.371 4.711 4.340 -0.000 0.000 0.285 50 L C -0.156 176.703 176.870 -0.019 0.000 1.035 50 L CA -1.011 53.837 54.840 0.015 0.000 0.806 50 L CB 1.460 43.533 42.059 0.023 0.000 1.214 50 L HN 0.911 nan 8.230 nan 0.000 0.426 51 N N 2.880 121.556 118.700 -0.039 0.000 2.515 51 N HA 0.442 5.182 4.740 -0.000 0.000 0.279 51 N C -0.222 175.244 175.510 -0.074 0.000 1.164 51 N CA -0.727 52.273 53.050 -0.082 0.000 0.982 51 N CB 0.723 39.145 38.487 -0.107 0.000 1.170 51 N HN 0.442 nan 8.380 nan 0.000 0.474 52 L N 0.377 121.553 121.223 -0.079 0.000 2.484 52 L HA -0.231 4.109 4.340 -0.000 0.000 0.297 52 L C 1.587 178.408 176.870 -0.082 0.000 1.292 52 L CA 1.239 56.048 54.840 -0.051 0.000 0.827 52 L CB -0.216 41.804 42.059 -0.065 0.000 1.077 52 L HN 1.134 nan 8.230 nan 0.000 0.560 53 S N -1.115 114.561 115.700 -0.041 0.000 1.728 53 S HA -0.469 4.001 4.470 -0.000 0.000 0.226 53 S C 1.510 176.108 174.600 -0.003 0.000 0.868 53 S CA 1.656 59.839 58.200 -0.028 0.000 1.531 53 S CB -1.358 61.795 63.200 -0.078 0.000 2.005 53 S HN 0.910 nan 8.310 nan 0.000 0.534 54 E N 2.407 122.596 120.200 -0.018 0.000 2.273 54 E HA -0.073 4.277 4.350 -0.000 0.000 0.198 54 E C 2.024 178.636 176.600 0.019 0.000 1.002 54 E CA 1.437 57.847 56.400 0.016 0.000 0.828 54 E CB -0.661 29.046 29.700 0.013 0.000 0.747 54 E HN 0.942 nan 8.360 nan 0.000 0.491 55 A N 0.816 123.644 122.820 0.014 0.000 1.956 55 A HA 0.040 4.360 4.320 -0.000 0.000 0.212 55 A C 2.107 179.710 177.584 0.031 0.000 1.188 55 A CA 0.612 52.664 52.037 0.026 0.000 0.675 55 A CB -0.269 18.749 19.000 0.031 0.000 0.845 55 A HN 0.184 nan 8.150 nan 0.000 0.455 56 R N 0.090 120.609 120.500 0.032 0.000 2.139 56 R HA -0.116 4.224 4.340 -0.000 0.000 0.243 56 R C 1.632 177.950 176.300 0.029 0.000 1.145 56 R CA 1.650 57.772 56.100 0.036 0.000 0.976 56 R CB -0.358 29.963 30.300 0.034 0.000 0.866 56 R HN 0.536 nan 8.270 nan 0.000 0.449 57 L N -0.491 120.749 121.223 0.028 0.000 2.049 57 L HA -0.088 4.252 4.340 -0.000 0.000 0.203 57 L C 2.473 179.356 176.870 0.021 0.000 1.074 57 L CA 0.678 55.533 54.840 0.025 0.000 0.749 57 L CB -0.681 41.397 42.059 0.031 0.000 0.907 57 L HN 0.020 nan 8.230 nan 0.000 0.439 58 V N 0.923 120.851 119.914 0.022 0.000 2.250 58 V HA -0.356 3.764 4.120 -0.000 0.000 0.250 58 V C 2.437 178.539 176.094 0.014 0.000 1.060 58 V CA 2.232 64.543 62.300 0.019 0.000 1.030 58 V CB -0.430 31.407 31.823 0.022 0.000 0.643 58 V HN 0.306 nan 8.190 nan 0.000 0.445 59 I N -0.210 120.371 120.570 0.018 0.000 2.099 59 I HA -0.319 3.851 4.170 -0.000 0.000 0.239 59 I C 2.588 178.709 176.117 0.006 0.000 1.066 59 I CA 2.333 63.641 61.300 0.014 0.000 1.324 59 I CB -0.569 37.444 38.000 0.022 0.000 1.037 59 I HN 0.344 nan 8.210 nan 0.000 0.401 60 K N 1.519 121.926 120.400 0.011 0.000 2.001 60 K HA -0.321 3.999 4.320 -0.000 0.000 0.214 60 K C 2.109 178.709 176.600 -0.000 0.000 1.050 60 K CA 2.423 58.714 56.287 0.006 0.000 0.934 60 K CB -0.385 32.121 32.500 0.010 0.000 0.718 60 K HN 0.355 nan 8.250 nan 0.000 0.443 61 E N -0.026 120.176 120.200 0.002 0.000 2.065 61 E HA -0.270 4.080 4.350 -0.000 0.000 0.201 61 E C 1.832 178.426 176.600 -0.011 0.000 1.016 61 E CA 1.626 58.025 56.400 -0.001 0.000 0.818 61 E CB -0.337 29.365 29.700 0.003 0.000 0.749 61 E HN 0.496 nan 8.360 nan 0.000 0.453 62 A N 1.001 123.813 122.820 -0.013 0.000 1.969 62 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 62 A C 2.242 179.796 177.584 -0.050 0.000 1.169 62 A CA 0.808 52.828 52.037 -0.028 0.000 0.635 62 A CB -0.496 18.491 19.000 -0.022 0.000 0.810 62 A HN 0.406 nan 8.150 nan 0.000 0.445 63 L N -0.436 120.762 121.223 -0.042 0.000 2.362 63 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 63 L C 2.114 178.950 176.870 -0.056 0.000 1.134 63 L CA 0.641 55.447 54.840 -0.057 0.000 0.807 63 L CB -0.095 41.946 42.059 -0.030 0.000 0.927 63 L HN 0.304 nan 8.230 nan 0.000 0.447 64 V N -0.873 119.019 119.914 -0.037 0.000 2.403 64 V HA -0.144 3.976 4.120 -0.000 0.000 0.239 64 V C 1.946 178.024 176.094 -0.027 0.000 1.041 64 V CA 0.947 63.234 62.300 -0.022 0.000 1.051 64 V CB -0.175 31.642 31.823 -0.008 0.000 0.704 64 V HN 0.306 nan 8.190 nan 0.000 0.472 65 E N -0.110 120.073 120.200 -0.028 0.000 2.448 65 E HA -0.244 4.106 4.350 -0.000 0.000 0.203 65 E C 2.170 178.740 176.600 -0.050 0.000 1.046 65 E CA 0.820 57.205 56.400 -0.025 0.000 0.871 65 E CB -0.071 29.617 29.700 -0.021 0.000 0.790 65 E HN 0.393 nan 8.360 nan 0.000 0.545 66 R N 0.599 121.039 120.500 -0.099 0.000 2.052 66 R HA 0.005 4.345 4.340 -0.000 0.000 0.224 66 R C 2.348 178.547 176.300 -0.167 0.000 1.149 66 R CA 0.652 56.617 56.100 -0.225 0.000 0.962 66 R CB -0.047 30.055 30.300 -0.330 0.000 0.856 66 R HN -0.041 nan 8.270 nan 0.000 0.433 67 R N 0.787 121.247 120.500 -0.067 0.000 2.170 67 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 67 R C 2.030 178.405 176.300 0.126 0.000 1.145 67 R CA 1.527 57.679 56.100 0.087 0.000 0.984 67 R CB -0.077 30.263 30.300 0.067 0.000 0.869 67 R HN 0.291 nan 8.270 nan 0.000 0.455 68 R N -0.282 120.256 120.500 0.063 0.000 2.082 68 R HA -0.069 4.271 4.340 -0.000 0.000 0.228 68 R C 2.229 178.587 176.300 0.097 0.000 1.140 68 R CA 1.541 57.680 56.100 0.065 0.000 0.920 68 R CB -0.506 29.814 30.300 0.033 0.000 0.828 68 R HN 0.183 nan 8.270 nan 0.000 0.430 69 A N 0.251 123.126 122.820 0.092 0.000 2.216 69 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 69 A C 1.198 178.930 177.584 0.247 0.000 1.160 69 A CA 0.789 52.899 52.037 0.122 0.000 0.725 69 A CB -0.318 18.734 19.000 0.088 0.000 0.784 69 A HN 0.240 nan 8.150 nan 0.000 0.472 70 F N -0.424 119.531 119.950 0.008 0.000 2.664 70 F HA 0.315 4.842 4.527 -0.000 0.000 0.301 70 F C 1.174 176.978 175.800 0.007 0.000 1.126 70 F CA 0.229 58.234 58.000 0.008 0.000 1.373 70 F CB -0.010 38.995 39.000 0.009 0.000 1.042 70 F HN 0.167 nan 8.300 nan 0.000 0.535 71 K N -1.467 119.020 120.400 0.145 0.000 2.614 71 K HA 0.170 4.490 4.320 -0.000 0.000 0.192 71 K C 1.492 178.121 176.600 0.048 0.000 1.398 71 K CA 0.026 56.353 56.287 0.068 0.000 1.074 71 K CB 0.768 33.309 32.500 0.068 0.000 1.182 71 K HN 0.043 nan 8.250 nan 0.000 0.604 72 R N -0.022 120.512 120.500 0.058 0.000 2.206 72 R HA 0.044 4.384 4.340 -0.000 0.000 0.198 72 R C 1.706 178.023 176.300 0.029 0.000 0.986 72 R CA 1.299 57.423 56.100 0.040 0.000 1.029 72 R CB 0.384 30.710 30.300 0.044 0.000 0.966 72 R HN 0.021 nan 8.270 nan 0.000 0.487 73 S N -0.322 115.397 115.700 0.032 0.000 2.540 73 S HA 0.092 4.562 4.470 -0.000 0.000 0.218 73 S C 1.643 176.235 174.600 -0.013 0.000 0.977 73 S CA -0.314 57.894 58.200 0.012 0.000 0.918 73 S CB 0.574 63.787 63.200 0.021 0.000 0.806 73 S HN 0.044 nan 8.310 nan 0.000 0.496 74 Q N 1.747 121.539 119.800 -0.013 0.000 2.311 74 Q HA 0.134 4.474 4.340 -0.000 0.000 0.203 74 Q C 1.624 177.612 176.000 -0.020 0.000 0.954 74 Q CA 0.657 56.439 55.803 -0.034 0.000 0.885 74 Q CB -0.098 28.623 28.738 -0.028 0.000 0.963 74 Q HN 0.569 nan 8.270 nan 0.000 0.471 75 K N 0.426 120.822 120.400 -0.007 0.000 2.044 75 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 75 K C 1.042 177.637 176.600 -0.008 0.000 1.049 75 K CA 1.097 57.381 56.287 -0.004 0.000 0.927 75 K CB 0.179 32.680 32.500 0.002 0.000 0.713 75 K HN -0.015 nan 8.250 nan 0.000 0.443 119 R N 1.781 122.081 120.500 -0.334 0.000 3.570 119 R HA -0.385 3.955 4.340 -0.000 0.000 0.400 119 R C 1.319 177.551 176.300 -0.114 0.000 0.601 119 R CA 2.847 58.765 56.100 -0.302 0.000 0.561 119 R CB -1.166 28.892 30.300 -0.405 0.000 0.620 119 R HN 0.541 nan 8.270 nan 0.000 0.312 120 E N 0.479 120.635 120.200 -0.074 0.000 2.347 120 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 120 E C 1.470 178.050 176.600 -0.034 0.000 1.008 120 E CA 1.191 57.571 56.400 -0.034 0.000 0.852 120 E CB 0.123 29.813 29.700 -0.017 0.000 0.783 120 E HN 0.517 nan 8.360 nan 0.000 0.505 121 K N 0.158 120.528 120.400 -0.050 0.000 2.186 121 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 121 K C 1.988 178.567 176.600 -0.034 0.000 1.052 121 K CA 0.724 56.988 56.287 -0.038 0.000 0.965 121 K CB 0.069 32.543 32.500 -0.044 0.000 0.746 121 K HN 0.096 nan 8.250 nan 0.000 0.457 122 E N 1.449 121.621 120.200 -0.046 0.000 2.274 122 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 122 E C 1.951 178.541 176.600 -0.016 0.000 0.996 122 E CA 0.129 56.508 56.400 -0.034 0.000 0.840 122 E CB 0.173 29.845 29.700 -0.048 0.000 0.772 122 E HN 0.091 nan 8.360 nan 0.000 0.491 123 L N 1.325 122.539 121.223 -0.015 0.000 2.051 123 L HA -0.230 4.110 4.340 -0.000 0.000 0.214 123 L C 1.215 178.089 176.870 0.007 0.000 1.076 123 L CA 2.165 57.006 54.840 0.002 0.000 0.758 123 L CB -0.529 41.532 42.059 0.003 0.000 0.890 123 L HN 0.196 nan 8.230 nan 0.000 0.433 124 E N -2.073 118.129 120.200 0.003 0.000 2.431 124 E HA -0.006 4.344 4.350 -0.000 0.000 0.200 124 E C 2.055 178.659 176.600 0.006 0.000 0.995 124 E CA 0.662 57.066 56.400 0.007 0.000 0.915 124 E CB -0.195 29.509 29.700 0.006 0.000 0.930 124 E HN 0.303 nan 8.360 nan 0.000 0.496 125 S N 0.418 116.118 115.700 0.000 0.000 2.368 125 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 125 S C 1.781 176.385 174.600 0.006 0.000 1.030 125 S CA 0.991 59.191 58.200 0.000 0.000 0.999 125 S CB -0.121 63.075 63.200 -0.007 0.000 0.844 125 S HN 0.267 nan 8.310 nan 0.000 0.459 126 I N 0.684 121.258 120.570 0.007 0.000 2.703 126 I HA -0.010 4.160 4.170 -0.000 0.000 0.259 126 I C 2.041 178.169 176.117 0.018 0.000 1.151 126 I CA 0.810 62.118 61.300 0.013 0.000 1.470 126 I CB -0.288 37.721 38.000 0.015 0.000 1.112 126 I HN 0.253 nan 8.210 nan 0.000 0.437 127 D N 0.536 120.947 120.400 0.018 0.000 2.311 127 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 127 D C 2.004 178.316 176.300 0.021 0.000 0.972 127 D CA 0.965 54.978 54.000 0.022 0.000 0.887 127 D CB 0.299 41.111 40.800 0.020 0.000 0.915 127 D HN 0.088 nan 8.370 nan 0.000 0.497 128 V N -0.117 119.808 119.914 0.019 0.000 2.492 128 V HA -0.057 4.063 4.120 -0.000 0.000 0.241 128 V C 2.256 178.366 176.094 0.025 0.000 1.041 128 V CA 0.456 62.769 62.300 0.021 0.000 1.057 128 V CB -0.187 31.647 31.823 0.018 0.000 0.711 128 V HN 0.168 nan 8.190 nan 0.000 0.468 129 L N 0.040 121.276 121.223 0.022 0.000 2.270 129 L HA -0.198 4.142 4.340 -0.000 0.000 0.217 129 L C 1.966 178.851 176.870 0.025 0.000 1.107 129 L CA 1.907 56.760 54.840 0.022 0.000 0.772 129 L CB -0.535 41.532 42.059 0.013 0.000 0.902 129 L HN 0.228 nan 8.230 nan 0.000 0.439 130 L N -0.938 120.300 121.223 0.025 0.000 1.993 130 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 130 L C 1.803 178.696 176.870 0.039 0.000 1.074 130 L CA 1.083 55.940 54.840 0.028 0.000 0.746 130 L CB -0.630 41.446 42.059 0.027 0.000 0.896 130 L HN 0.170 nan 8.230 nan 0.000 0.435 131 E N -0.014 120.208 120.200 0.037 0.000 2.412 131 E HA -0.178 4.172 4.350 -0.000 0.000 0.207 131 E C 1.165 177.796 176.600 0.053 0.000 1.252 131 E CA 0.185 56.609 56.400 0.041 0.000 1.004 131 E CB 0.022 29.741 29.700 0.032 0.000 1.027 131 E HN 0.487 nan 8.360 nan 0.000 0.517 132 Q N -1.739 118.101 119.800 0.067 0.000 2.506 132 Q HA -0.008 4.332 4.340 -0.000 0.000 0.239 132 Q C 1.678 177.773 176.000 0.159 0.000 0.782 132 Q CA 0.913 56.775 55.803 0.097 0.000 0.972 132 Q CB 0.892 29.678 28.738 0.081 0.000 1.304 132 Q HN 0.367 nan 8.270 nan 0.000 0.534 133 T N -2.486 112.130 114.554 0.104 0.000 2.969 133 T HA 0.212 4.561 4.350 -0.000 0.000 0.250 133 T C 0.961 175.684 174.700 0.038 0.000 1.021 133 T CA -0.003 62.133 62.100 0.061 0.000 1.003 133 T CB 0.397 69.219 68.868 -0.077 0.000 1.040 133 T HN -0.112 nan 8.240 nan 0.000 0.492 134 T N 1.597 116.179 114.554 0.046 0.000 2.816 134 T HA 0.500 4.850 4.350 -0.000 0.000 0.282 134 T C 1.429 176.169 174.700 0.067 0.000 0.993 134 T CA -0.004 62.120 62.100 0.039 0.000 0.994 134 T CB 0.960 69.847 68.868 0.030 0.000 1.025 134 T HN 0.332 nan 8.240 nan 0.000 0.529 135 G N -0.613 108.219 108.800 0.054 0.000 3.124 135 G HA2 0.355 4.315 3.960 -0.000 0.000 0.212 135 G HA3 0.355 4.315 3.960 -0.000 0.000 0.212 135 G C 1.313 176.240 174.900 0.045 0.000 1.181 135 G CA 0.173 45.307 45.100 0.058 0.000 0.803 135 G HN 1.192 nan 8.290 nan 0.000 0.529 136 G N 1.374 110.200 108.800 0.042 0.000 2.249 136 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.269 136 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.269 136 G C 1.356 176.273 174.900 0.028 0.000 0.979 136 G CA 1.158 46.279 45.100 0.035 0.000 0.644 136 G HN 0.812 nan 8.290 nan 0.000 0.546 137 N N 0.079 118.795 118.700 0.027 0.000 2.254 137 N HA 0.027 4.767 4.740 -0.000 0.000 0.190 137 N C 0.534 176.056 175.510 0.020 0.000 1.107 137 N CA 0.062 53.125 53.050 0.022 0.000 0.869 137 N CB -0.379 38.121 38.487 0.021 0.000 0.983 137 N HN 0.229 nan 8.380 nan 0.000 0.487 138 N N 2.162 120.875 118.700 0.022 0.000 3.059 138 N HA -0.024 4.716 4.740 -0.000 0.000 0.321 138 N C 0.921 176.442 175.510 0.018 0.000 1.224 138 N CA 0.107 53.169 53.050 0.019 0.000 1.197 138 N CB 0.233 38.733 38.487 0.020 0.000 1.453 138 N HN 0.459 nan 8.380 nan 0.000 0.544 139 K N 0.257 120.667 120.400 0.016 0.000 2.286 139 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 139 K C 0.372 176.980 176.600 0.014 0.000 1.045 139 K CA 1.335 57.631 56.287 0.016 0.000 0.935 139 K CB 0.372 32.880 32.500 0.013 0.000 0.737 139 K HN 0.200 nan 8.250 nan 0.000 0.460 140 D N 0.686 121.091 120.400 0.009 0.000 2.097 140 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 140 D C 1.697 178.003 176.300 0.010 0.000 0.984 140 D CA 0.767 54.768 54.000 0.002 0.000 0.826 140 D CB -0.229 40.570 40.800 -0.002 0.000 0.973 140 D HN 0.144 nan 8.370 nan 0.000 0.460 141 L N 0.646 121.879 121.223 0.016 0.000 2.362 141 L HA -0.080 4.260 4.340 -0.000 0.000 0.219 141 L C 1.677 178.566 176.870 0.032 0.000 1.134 141 L CA 1.360 56.213 54.840 0.022 0.000 0.807 141 L CB -0.100 41.971 42.059 0.020 0.000 0.927 141 L HN -0.145 nan 8.230 nan 0.000 0.447 142 K N -0.798 119.621 120.400 0.032 0.000 2.029 142 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 142 K C 1.807 178.440 176.600 0.054 0.000 1.042 142 K CA 0.910 57.221 56.287 0.040 0.000 0.949 142 K CB -0.764 31.757 32.500 0.035 0.000 0.740 142 K HN 0.297 nan 8.250 nan 0.000 0.442 143 N N 0.960 119.688 118.700 0.048 0.000 2.192 143 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 143 N C 1.593 177.155 175.510 0.086 0.000 1.013 143 N CA 1.380 54.466 53.050 0.060 0.000 0.863 143 N CB -0.107 38.397 38.487 0.029 0.000 0.990 143 N HN 0.221 nan 8.380 nan 0.000 0.430 144 T N 0.849 115.442 114.554 0.064 0.000 2.896 144 T HA 0.068 4.418 4.350 -0.000 0.000 0.263 144 T C 1.843 176.628 174.700 0.142 0.000 1.050 144 T CA 0.453 62.606 62.100 0.089 0.000 1.140 144 T CB 0.093 68.987 68.868 0.042 0.000 0.877 144 T HN 0.084 nan 8.240 nan 0.000 0.457 145 M N 1.479 121.138 119.600 0.099 0.000 2.374 145 M HA 0.059 4.539 4.480 -0.000 0.000 0.264 145 M C 2.041 178.405 176.300 0.106 0.000 1.067 145 M CA 1.131 56.485 55.300 0.090 0.000 1.103 145 M CB -0.846 31.789 32.600 0.059 0.000 1.402 145 M HN 0.370 nan 8.290 nan 0.000 0.444 146 Q N -1.652 118.226 119.800 0.130 0.000 2.084 146 Q HA -0.118 4.222 4.340 -0.000 0.000 0.194 146 Q C 2.072 178.193 176.000 0.202 0.000 0.969 146 Q CA 1.035 56.919 55.803 0.134 0.000 0.829 146 Q CB -0.572 28.239 28.738 0.122 0.000 0.904 146 Q HN 0.491 nan 8.270 nan 0.000 0.464 147 Y N 2.042 122.420 120.300 0.131 0.000 2.040 147 Y HA -0.285 4.265 4.550 -0.000 0.000 0.275 147 Y C 1.989 178.031 175.900 0.237 0.000 1.171 147 Y CA 1.616 59.840 58.100 0.206 0.000 1.123 147 Y CB -0.437 38.057 38.460 0.057 0.000 0.963 147 Y HN 0.018 nan 8.280 nan 0.000 0.493 148 L N -0.647 120.745 121.223 0.280 0.000 2.261 148 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 148 L C 2.405 179.316 176.870 0.068 0.000 1.114 148 L CA 1.850 56.770 54.840 0.134 0.000 0.777 148 L CB -0.460 41.701 42.059 0.170 0.000 0.910 148 L HN 0.371 nan 8.230 nan 0.000 0.440 149 T N -1.248 113.355 114.554 0.082 0.000 3.035 149 T HA -0.030 4.320 4.350 -0.000 0.000 0.259 149 T C 1.629 176.362 174.700 0.056 0.000 1.078 149 T CA 0.623 62.757 62.100 0.056 0.000 1.132 149 T CB 0.071 68.965 68.868 0.044 0.000 0.900 149 T HN 0.324 nan 8.240 nan 0.000 0.480 150 N N 0.740 119.459 118.700 0.032 0.000 2.197 150 N HA 0.068 4.808 4.740 -0.000 0.000 0.184 150 N C 0.861 176.249 175.510 -0.203 0.000 1.030 150 N CA 0.906 53.901 53.050 -0.093 0.000 0.851 150 N CB -0.340 37.992 38.487 -0.259 0.000 1.003 150 N HN 0.369 nan 8.380 nan 0.000 0.430 151 F N 1.457 121.258 119.950 -0.249 0.000 2.695 151 F HA 0.222 4.749 4.527 -0.000 0.000 0.301 151 F C 0.788 176.460 175.800 -0.213 0.000 1.182 151 F CA -0.182 57.649 58.000 -0.282 0.000 1.412 151 F CB -0.534 38.189 39.000 -0.461 0.000 1.056 151 F HN -0.318 nan 8.300 nan 0.000 0.522 152 S N 0.491 116.209 115.700 0.029 0.000 2.528 152 S HA 0.198 4.668 4.470 -0.000 0.000 0.277 152 S C 1.481 176.089 174.600 0.013 0.000 1.297 152 S CA -0.485 57.720 58.200 0.009 0.000 1.052 152 S CB 1.269 64.507 63.200 0.063 0.000 0.917 152 S HN 0.374 nan 8.310 nan 0.000 0.492 153 R N 1.827 122.230 120.500 -0.161 0.000 2.090 153 R HA 0.182 4.522 4.340 -0.000 0.000 0.219 153 R C -0.274 176.205 176.300 0.297 0.000 1.100 153 R CA 0.843 56.862 56.100 -0.136 0.000 0.991 153 R CB 0.214 30.152 30.300 -0.603 0.000 0.893 153 R HN 0.593 nan 8.270 nan 0.000 0.443 154 F N 0.043 120.032 119.950 0.065 0.000 2.480 154 F HA 0.451 4.978 4.527 -0.000 0.000 0.329 154 F C 0.940 176.772 175.800 0.053 0.000 1.091 154 F CA -1.302 56.733 58.000 0.057 0.000 0.972 154 F CB 1.538 40.558 39.000 0.033 0.000 1.150 154 F HN -0.225 nan 8.300 nan 0.000 0.467 155 R N 0.796 121.433 120.500 0.228 0.000 2.600 155 R HA 0.223 4.563 4.340 -0.000 0.000 0.392 155 R C -1.355 174.987 176.300 0.070 0.000 1.032 155 R CA -0.116 56.049 56.100 0.109 0.000 1.139 155 R CB 0.299 30.627 30.300 0.047 0.000 1.400 155 R HN 0.592 nan 8.270 nan 0.000 0.566 156 D N 1.173 121.623 120.400 0.084 0.000 2.686 156 D HA 0.032 4.672 4.640 -0.000 0.000 0.249 156 D C 0.327 176.657 176.300 0.049 0.000 1.260 156 D CA -0.532 53.495 54.000 0.046 0.000 0.910 156 D CB 2.384 43.198 40.800 0.024 0.000 1.323 156 D HN -0.262 nan 8.370 nan 0.000 0.561 157 Q N 1.488 121.312 119.800 0.040 0.000 2.315 157 Q HA -0.269 4.071 4.340 -0.000 0.000 0.213 157 Q C 1.049 177.067 176.000 0.031 0.000 0.994 157 Q CA 2.000 57.826 55.803 0.039 0.000 0.906 157 Q CB 0.143 28.896 28.738 0.026 0.000 0.918 157 Q HN 0.482 nan 8.270 nan 0.000 0.427 158 E N -1.399 118.812 120.200 0.018 0.000 2.028 158 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 158 E C 1.994 178.590 176.600 -0.007 0.000 0.984 158 E CA 1.785 58.186 56.400 0.003 0.000 0.800 158 E CB -0.566 29.130 29.700 -0.007 0.000 0.758 158 E HN 0.632 nan 8.360 nan 0.000 0.448 159 T N -0.536 114.008 114.554 -0.017 0.000 2.684 159 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 159 T C 2.024 176.706 174.700 -0.030 0.000 1.036 159 T CA 1.625 63.679 62.100 -0.077 0.000 1.148 159 T CB -0.758 68.040 68.868 -0.117 0.000 0.863 159 T HN 0.013 nan 8.240 nan 0.000 0.436 160 V N 1.742 121.713 119.914 0.095 0.000 2.828 160 V HA 0.016 4.136 4.120 -0.000 0.000 0.260 160 V C 2.925 179.081 176.094 0.103 0.000 1.101 160 V CA 1.553 63.965 62.300 0.186 0.000 1.123 160 V CB -1.526 30.396 31.823 0.166 0.000 0.704 160 V HN 0.751 nan 8.190 nan 0.000 0.493 161 G N -0.319 108.511 108.800 0.049 0.000 2.425 161 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.213 161 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.213 161 G C 1.796 176.707 174.900 0.020 0.000 1.201 161 G CA 0.808 45.927 45.100 0.031 0.000 0.799 161 G HN 0.550 nan 8.290 nan 0.000 0.534 162 A N 0.453 123.269 122.820 -0.007 0.000 1.884 162 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 162 A C 2.616 180.194 177.584 -0.010 0.000 1.197 162 A CA 2.483 54.506 52.037 -0.023 0.000 0.637 162 A CB -1.048 17.917 19.000 -0.059 0.000 0.827 162 A HN 0.405 nan 8.150 nan 0.000 0.450 163 V N 0.325 120.233 119.914 -0.011 0.000 2.277 163 V HA -0.370 3.750 4.120 -0.000 0.000 0.253 163 V C 2.408 178.548 176.094 0.077 0.000 1.067 163 V CA 2.459 64.792 62.300 0.055 0.000 1.047 163 V CB -0.861 31.095 31.823 0.221 0.000 0.649 163 V HN 0.613 nan 8.190 nan 0.000 0.447 164 I N -0.744 119.869 120.570 0.072 0.000 2.353 164 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 164 I C 2.664 178.802 176.117 0.035 0.000 1.119 164 I CA 1.211 62.544 61.300 0.056 0.000 1.417 164 I CB -0.478 37.553 38.000 0.053 0.000 1.078 164 I HN 0.389 nan 8.210 nan 0.000 0.421 165 Q N 0.569 120.383 119.800 0.024 0.000 2.050 165 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 165 Q C 2.263 178.272 176.000 0.015 0.000 0.980 165 Q CA 1.545 57.357 55.803 0.015 0.000 0.840 165 Q CB -0.345 28.397 28.738 0.007 0.000 0.898 165 Q HN 0.360 nan 8.270 nan 0.000 0.424 166 L N 1.049 122.281 121.223 0.014 0.000 1.933 166 L HA -0.238 4.102 4.340 -0.000 0.000 0.220 166 L C 2.065 178.948 176.870 0.022 0.000 1.078 166 L CA 1.874 56.722 54.840 0.013 0.000 0.773 166 L CB -0.865 41.200 42.059 0.010 0.000 0.890 166 L HN 0.212 nan 8.230 nan 0.000 0.434 167 L N -0.509 120.734 121.223 0.033 0.000 2.042 167 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 167 L C 1.472 178.361 176.870 0.032 0.000 1.076 167 L CA 1.032 55.894 54.840 0.036 0.000 0.749 167 L CB -0.809 41.278 42.059 0.047 0.000 0.893 167 L HN 0.206 nan 8.230 nan 0.000 0.432 168 K N 0.921 121.339 120.400 0.030 0.000 3.233 168 K HA 0.048 4.368 4.320 -0.000 0.000 0.283 168 K C 0.948 177.560 176.600 0.020 0.000 1.209 168 K CA 0.491 56.793 56.287 0.026 0.000 1.197 168 K CB -0.196 32.318 32.500 0.023 0.000 1.431 168 K HN 0.429 nan 8.250 nan 0.000 0.326 169 S N -3.463 112.250 115.700 0.020 0.000 2.617 169 S HA -0.084 4.386 4.470 -0.000 0.000 0.278 169 S C 1.591 176.202 174.600 0.019 0.000 1.082 169 S CA 0.178 58.388 58.200 0.016 0.000 1.228 169 S CB -0.058 63.150 63.200 0.014 0.000 1.130 169 S HN 0.264 nan 8.310 nan 0.000 0.621 170 T N -0.269 114.299 114.554 0.024 0.000 2.962 170 T HA 0.271 4.621 4.350 -0.000 0.000 0.270 170 T C 1.917 176.635 174.700 0.030 0.000 1.088 170 T CA 1.493 63.609 62.100 0.027 0.000 1.127 170 T CB -1.114 67.773 68.868 0.032 0.000 0.883 170 T HN 1.558 nan 8.240 nan 0.000 0.493 171 G N 1.148 109.966 108.800 0.030 0.000 2.155 171 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 171 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 171 G C 0.046 174.973 174.900 0.045 0.000 0.983 171 G CA 0.420 45.538 45.100 0.030 0.000 0.676 171 G HN 0.660 nan 8.290 nan 0.000 0.528 172 L N 0.016 121.274 121.223 0.058 0.000 2.476 172 L HA 0.366 4.706 4.340 -0.000 0.000 0.255 172 L C 1.490 178.440 176.870 0.132 0.000 1.218 172 L CA -1.094 53.802 54.840 0.092 0.000 0.819 172 L CB 0.337 42.447 42.059 0.086 0.000 1.119 172 L HN 0.292 nan 8.230 nan 0.000 0.485 173 H N 1.724 120.833 119.070 0.065 0.000 2.732 173 H HA 0.080 4.636 4.556 -0.000 0.000 0.351 173 H C -2.002 173.386 175.328 0.101 0.000 1.090 173 H CA -1.835 54.265 56.048 0.086 0.000 1.431 173 H CB 1.600 31.426 29.762 0.106 0.000 1.447 173 H HN 0.242 nan 8.280 nan 0.000 0.582 174 P HA -0.191 nan 4.420 nan 0.000 0.217 174 P C 1.387 178.896 177.300 0.349 0.000 1.148 174 P CA 1.182 64.430 63.100 0.246 0.000 0.828 174 P CB -0.152 31.612 31.700 0.106 0.000 0.783 175 F N 0.954 121.166 119.950 0.437 0.000 2.102 175 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 175 F C 1.941 177.759 175.800 0.029 0.000 1.105 175 F CA 1.610 59.669 58.000 0.100 0.000 1.239 175 F CB -0.579 38.324 39.000 -0.161 0.000 0.991 175 F HN -0.082 nan 8.300 nan 0.000 0.474 176 E N -0.107 120.151 120.200 0.097 0.000 2.031 176 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 176 E C 2.168 178.731 176.600 -0.061 0.000 0.994 176 E CA 1.653 58.032 56.400 -0.034 0.000 0.800 176 E CB -0.553 29.196 29.700 0.081 0.000 0.752 176 E HN 0.252 nan 8.360 nan 0.000 0.447 177 V N 1.191 121.120 119.914 0.025 0.000 2.944 177 V HA -0.272 3.848 4.120 -0.000 0.000 0.265 177 V C 1.951 178.029 176.094 -0.026 0.000 1.125 177 V CA 1.695 64.005 62.300 0.017 0.000 1.145 177 V CB -0.748 31.105 31.823 0.050 0.000 0.725 177 V HN 0.331 nan 8.190 nan 0.000 0.510 178 A N -1.503 121.263 122.820 -0.090 0.000 1.942 178 A HA -0.008 4.312 4.320 -0.000 0.000 0.209 178 A C 2.187 179.644 177.584 -0.210 0.000 1.214 178 A CA 0.371 52.327 52.037 -0.136 0.000 0.686 178 A CB -0.217 18.692 19.000 -0.151 0.000 0.871 178 A HN 0.409 nan 8.150 nan 0.000 0.460 179 Q N 0.112 119.711 119.800 -0.335 0.000 2.079 179 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 179 Q C 2.100 177.999 176.000 -0.168 0.000 0.974 179 Q CA 1.112 56.726 55.803 -0.315 0.000 0.840 179 Q CB -0.427 28.050 28.738 -0.435 0.000 0.898 179 Q HN 0.670 nan 8.270 nan 0.000 0.430 180 L N -0.213 120.939 121.223 -0.118 0.000 2.191 180 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 180 L C 2.216 179.064 176.870 -0.036 0.000 1.103 180 L CA 1.089 55.897 54.840 -0.053 0.000 0.769 180 L CB -0.681 41.367 42.059 -0.019 0.000 0.908 180 L HN 0.281 nan 8.230 nan 0.000 0.438 181 G N -0.392 108.373 108.800 -0.059 0.000 2.424 181 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.214 181 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.214 181 G C 1.548 176.338 174.900 -0.183 0.000 1.202 181 G CA 0.790 45.849 45.100 -0.069 0.000 0.793 181 G HN 0.484 nan 8.290 nan 0.000 0.534 182 S N -0.380 115.212 115.700 -0.180 0.000 2.593 182 S HA 0.387 4.857 4.470 -0.000 0.000 0.217 182 S C 0.534 175.058 174.600 -0.128 0.000 0.966 182 S CA -0.183 57.904 58.200 -0.188 0.000 0.914 182 S CB 0.054 63.165 63.200 -0.149 0.000 0.776 182 S HN 0.116 nan 8.310 nan 0.000 0.523 183 L N 2.340 123.503 121.223 -0.100 0.000 2.319 183 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 183 L C 0.089 176.939 176.870 -0.033 0.000 1.005 183 L CA -0.816 53.987 54.840 -0.062 0.000 0.828 183 L CB 1.508 43.528 42.059 -0.065 0.000 1.227 183 L HN 0.219 nan 8.230 nan 0.000 0.415 184 A N 3.323 126.131 122.820 -0.020 0.000 2.524 184 A HA 0.325 4.645 4.320 -0.000 0.000 0.250 184 A C -0.291 177.294 177.584 0.000 0.000 1.078 184 A CA 0.153 52.188 52.037 -0.002 0.000 0.761 184 A CB -0.135 18.862 19.000 -0.005 0.000 1.012 184 A HN 0.774 nan 8.150 nan 0.000 0.500 185 C N 2.308 121.613 119.300 0.009 0.000 2.783 185 C HA 0.521 4.981 4.460 -0.000 0.000 0.312 185 C C 0.488 175.484 174.990 0.010 0.000 1.182 185 C CA -0.703 58.319 59.018 0.006 0.000 1.432 185 C CB 1.766 29.509 27.740 0.004 0.000 1.933 185 C HN 1.032 nan 8.230 nan 0.000 0.473 186 D N 0.751 121.155 120.400 0.006 0.000 2.928 186 D HA 0.095 4.735 4.640 -0.000 0.000 0.265 186 D C 0.365 176.668 176.300 0.005 0.000 1.542 186 D CA 0.751 54.754 54.000 0.006 0.000 1.133 186 D CB -0.469 40.333 40.800 0.003 0.000 1.057 186 D HN 0.600 nan 8.370 nan 0.000 0.331 187 T N 1.130 115.687 114.554 0.004 0.000 2.926 187 T HA 0.327 4.677 4.350 -0.000 0.000 0.307 187 T C 1.224 175.927 174.700 0.005 0.000 1.059 187 T CA -0.026 62.077 62.100 0.004 0.000 1.122 187 T CB 1.491 70.361 68.868 0.003 0.000 0.972 187 T HN 0.172 nan 8.240 nan 0.000 0.545 188 A N 1.167 123.991 122.820 0.006 0.000 2.076 188 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 188 A C 1.990 179.577 177.584 0.006 0.000 1.160 188 A CA 1.700 53.741 52.037 0.007 0.000 0.653 188 A CB -0.688 18.316 19.000 0.007 0.000 0.801 188 A HN 0.920 nan 8.150 nan 0.000 0.455 189 D N -0.540 119.863 120.400 0.005 0.000 2.091 189 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 189 D C 1.912 178.214 176.300 0.004 0.000 0.980 189 D CA 1.423 55.426 54.000 0.005 0.000 0.831 189 D CB -0.221 40.581 40.800 0.004 0.000 0.987 189 D HN 0.569 nan 8.370 nan 0.000 0.460 190 E N -0.241 119.961 120.200 0.003 0.000 2.086 190 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 190 E C 1.842 178.443 176.600 0.001 0.000 1.012 190 E CA 1.495 57.896 56.400 0.002 0.000 0.812 190 E CB -0.204 29.497 29.700 0.002 0.000 0.743 190 E HN 0.306 nan 8.360 nan 0.000 0.453 191 A N 1.430 124.252 122.820 0.002 0.000 1.821 191 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 191 A C 1.994 179.580 177.584 0.004 0.000 1.214 191 A CA 1.719 53.757 52.037 0.001 0.000 0.608 191 A CB -0.560 18.443 19.000 0.003 0.000 0.862 191 A HN 0.127 nan 8.150 nan 0.000 0.448 192 K N -0.461 119.943 120.400 0.007 0.000 2.318 192 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 192 K C 1.885 178.490 176.600 0.009 0.000 1.044 192 K CA 1.914 58.207 56.287 0.010 0.000 0.932 192 K CB -0.807 31.699 32.500 0.009 0.000 0.734 192 K HN 0.581 nan 8.250 nan 0.000 0.473 193 T N 1.185 115.743 114.554 0.007 0.000 2.939 193 T HA 0.080 4.430 4.350 -0.000 0.000 0.254 193 T C 1.879 176.584 174.700 0.007 0.000 1.041 193 T CA 0.460 62.564 62.100 0.006 0.000 1.142 193 T CB 0.099 68.969 68.868 0.004 0.000 0.874 193 T HN 0.111 nan 8.240 nan 0.000 0.452 194 L N 0.368 121.594 121.223 0.005 0.000 2.418 194 L HA 0.323 4.663 4.340 -0.000 0.000 0.218 194 L C 0.619 177.496 176.870 0.012 0.000 1.125 194 L CA 0.776 55.619 54.840 0.004 0.000 0.835 194 L CB -0.023 42.033 42.059 -0.005 0.000 0.953 194 L HN 0.206 nan 8.230 nan 0.000 0.454 195 I N 0.524 121.102 120.570 0.014 0.000 2.954 195 I HA 0.137 4.307 4.170 -0.000 0.000 0.312 195 I C -1.374 174.762 176.117 0.032 0.000 1.391 195 I CA -1.214 60.103 61.300 0.028 0.000 0.906 195 I CB 0.774 38.779 38.000 0.008 0.000 2.079 195 I HN -0.131 nan 8.210 nan 0.000 0.618 196 P HA -0.269 nan 4.420 nan 0.000 0.219 196 P C 1.511 178.825 177.300 0.023 0.000 1.158 196 P CA 1.704 64.816 63.100 0.020 0.000 0.895 196 P CB 0.062 31.770 31.700 0.013 0.000 0.792 197 S N 0.229 115.947 115.700 0.031 0.000 2.448 197 S HA -0.225 4.245 4.470 -0.000 0.000 0.250 197 S C 1.966 176.587 174.600 0.035 0.000 1.088 197 S CA 1.519 59.737 58.200 0.029 0.000 1.058 197 S CB -1.317 61.915 63.200 0.053 0.000 0.873 197 S HN 0.176 nan 8.310 nan 0.000 0.473 198 L N 1.011 122.255 121.223 0.035 0.000 1.960 198 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 198 L C 1.984 178.869 176.870 0.025 0.000 1.090 198 L CA 1.036 55.895 54.840 0.032 0.000 0.759 198 L CB -0.823 41.252 42.059 0.027 0.000 0.892 198 L HN 0.189 nan 8.230 nan 0.000 0.436 199 N N -0.059 118.652 118.700 0.020 0.000 2.407 199 N HA -0.323 4.417 4.740 -0.000 0.000 0.220 199 N C 0.942 176.461 175.510 0.015 0.000 0.542 199 N CA 2.530 55.590 53.050 0.015 0.000 3.208 199 N CB -1.039 37.455 38.487 0.013 0.000 0.836 199 N HN 0.609 nan 8.380 nan 0.000 0.452 200 N N -0.869 117.841 118.700 0.018 0.000 2.218 200 N HA 0.104 4.844 4.740 -0.000 0.000 0.224 200 N C 0.967 176.489 175.510 0.020 0.000 1.248 200 N CA 0.012 53.072 53.050 0.017 0.000 0.875 200 N CB -0.010 38.486 38.487 0.015 0.000 1.165 200 N HN 0.217 nan 8.380 nan 0.000 0.485 201 K N 0.836 121.251 120.400 0.025 0.000 2.218 201 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 201 K C 0.417 177.033 176.600 0.027 0.000 1.046 201 K CA 0.960 57.265 56.287 0.030 0.000 0.933 201 K CB 0.598 33.122 32.500 0.040 0.000 0.728 201 K HN 0.292 nan 8.250 nan 0.000 0.454 202 I N 0.157 120.741 120.570 0.023 0.000 2.722 202 I HA 0.020 4.190 4.170 -0.000 0.000 0.292 202 I C -0.605 175.521 176.117 0.016 0.000 1.267 202 I CA -0.719 60.593 61.300 0.020 0.000 1.036 202 I CB 2.042 40.055 38.000 0.022 0.000 1.281 202 I HN 0.023 nan 8.210 nan 0.000 0.423 203 S N 4.517 120.225 115.700 0.014 0.000 2.566 203 S HA 0.019 4.489 4.470 -0.000 0.000 0.280 203 S C 0.737 175.344 174.600 0.011 0.000 1.343 203 S CA -0.043 58.164 58.200 0.011 0.000 1.036 203 S CB 1.007 64.212 63.200 0.010 0.000 0.866 203 S HN 0.699 nan 8.310 nan 0.000 0.526 204 D N 1.449 121.854 120.400 0.009 0.000 2.087 204 D HA -0.122 4.518 4.640 -0.000 0.000 0.192 204 D C 1.464 177.768 176.300 0.008 0.000 0.993 204 D CA 1.719 55.724 54.000 0.008 0.000 0.828 204 D CB -0.357 40.447 40.800 0.007 0.000 0.968 204 D HN 0.688 nan 8.370 nan 0.000 0.448 205 D N 0.601 121.005 120.400 0.007 0.000 2.084 205 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 205 D C 1.999 178.303 176.300 0.007 0.000 0.990 205 D CA 0.680 54.684 54.000 0.006 0.000 0.826 205 D CB -0.225 40.578 40.800 0.005 0.000 0.971 205 D HN 0.198 nan 8.370 nan 0.000 0.453 206 E N 0.546 120.750 120.200 0.008 0.000 2.097 206 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 206 E C 2.229 178.835 176.600 0.010 0.000 1.000 206 E CA 0.445 56.850 56.400 0.008 0.000 0.804 206 E CB -0.318 29.388 29.700 0.009 0.000 0.740 206 E HN 0.208 nan 8.360 nan 0.000 0.454 207 L N 1.223 122.453 121.223 0.011 0.000 2.141 207 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 207 L C 1.975 178.852 176.870 0.012 0.000 1.094 207 L CA 1.898 56.745 54.840 0.013 0.000 0.763 207 L CB -0.374 41.693 42.059 0.013 0.000 0.908 207 L HN -0.001 nan 8.230 nan 0.000 0.437 208 E N -0.943 119.263 120.200 0.009 0.000 2.358 208 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 208 E C 2.155 178.759 176.600 0.007 0.000 1.010 208 E CA 0.353 56.758 56.400 0.008 0.000 0.856 208 E CB 0.115 29.819 29.700 0.007 0.000 0.795 208 E HN 0.510 nan 8.360 nan 0.000 0.504 209 R N 0.041 120.546 120.500 0.007 0.000 2.055 209 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 209 R C 2.384 178.687 176.300 0.006 0.000 1.143 209 R CA 1.395 57.498 56.100 0.005 0.000 0.945 209 R CB -0.328 29.975 30.300 0.004 0.000 0.841 209 R HN 0.199 nan 8.270 nan 0.000 0.429 210 I N 1.243 121.818 120.570 0.009 0.000 2.145 210 I HA -0.343 3.827 4.170 -0.000 0.000 0.244 210 I C 2.411 178.538 176.117 0.017 0.000 1.075 210 I CA 1.456 62.763 61.300 0.013 0.000 1.332 210 I CB -0.433 37.577 38.000 0.017 0.000 1.033 210 I HN 0.192 nan 8.210 nan 0.000 0.410 211 L N 0.420 121.653 121.223 0.017 0.000 2.187 211 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 211 L C 2.572 179.453 176.870 0.018 0.000 1.100 211 L CA 1.510 56.363 54.840 0.022 0.000 0.765 211 L CB -0.305 41.764 42.059 0.017 0.000 0.904 211 L HN 0.270 nan 8.230 nan 0.000 0.437 212 K N -0.633 119.773 120.400 0.009 0.000 1.975 212 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 212 K C 1.985 178.583 176.600 -0.003 0.000 1.041 212 K CA 0.908 57.197 56.287 0.003 0.000 0.942 212 K CB -0.220 32.279 32.500 -0.001 0.000 0.729 212 K HN 0.048 nan 8.250 nan 0.000 0.439 213 E N 0.992 121.187 120.200 -0.009 0.000 2.208 213 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 213 E C 1.923 178.502 176.600 -0.035 0.000 1.014 213 E CA 0.903 57.289 56.400 -0.024 0.000 0.819 213 E CB -0.113 29.574 29.700 -0.021 0.000 0.735 213 E HN 0.156 nan 8.360 nan 0.000 0.469 214 L N 0.860 122.081 121.223 -0.004 0.000 2.017 214 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 214 L C 2.464 179.346 176.870 0.021 0.000 1.073 214 L CA 2.201 57.056 54.840 0.024 0.000 0.745 214 L CB -1.323 40.785 42.059 0.081 0.000 0.894 214 L HN 0.132 nan 8.230 nan 0.000 0.432 215 S N -1.345 114.369 115.700 0.023 0.000 2.561 215 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 215 S C 1.451 176.046 174.600 -0.009 0.000 0.977 215 S CA 0.401 58.617 58.200 0.026 0.000 0.926 215 S CB -0.234 62.979 63.200 0.021 0.000 0.769 215 S HN 0.458 nan 8.310 nan 0.000 0.533 216 N N 2.324 121.000 118.700 -0.039 0.000 2.245 216 N HA 0.202 4.942 4.740 -0.000 0.000 0.185 216 N C 1.752 177.203 175.510 -0.098 0.000 1.036 216 N CA 1.033 54.052 53.050 -0.052 0.000 0.857 216 N CB -0.674 37.783 38.487 -0.049 0.000 1.015 216 N HN 0.333 nan 8.380 nan 0.000 0.436 217 L N 1.519 122.643 121.223 -0.166 0.000 2.263 217 L HA -0.112 4.228 4.340 -0.000 0.000 0.216 217 L C 0.916 177.556 176.870 -0.382 0.000 1.111 217 L CA 0.555 55.220 54.840 -0.291 0.000 0.773 217 L CB -0.735 41.077 42.059 -0.411 0.000 0.906 217 L HN 0.289 nan 8.230 nan 0.000 0.439 218 E N 1.622 121.672 120.200 -0.250 0.000 2.395 218 E HA -0.095 4.255 4.350 -0.000 0.000 0.237 218 E C 0.187 176.804 176.600 0.029 0.000 1.254 218 E CA -0.201 56.187 56.400 -0.020 0.000 0.965 218 E CB -0.049 29.716 29.700 0.108 0.000 1.068 218 E HN 0.061 nan 8.360 nan 0.000 0.471 219 T N 3.325 117.906 114.554 0.045 0.000 2.882 219 T HA -0.094 4.256 4.350 -0.000 0.000 0.330 219 T C 0.635 175.429 174.700 0.157 0.000 1.075 219 T CA 0.170 62.329 62.100 0.098 0.000 1.129 219 T CB 0.334 69.305 68.868 0.171 0.000 1.071 219 T HN 0.453 nan 8.240 nan 0.000 0.531 220 L N 1.593 122.895 121.223 0.131 0.000 2.777 220 L HA 0.577 4.917 4.340 -0.000 0.000 0.195 220 L C -0.712 176.352 176.870 0.323 0.000 1.190 220 L CA -0.453 54.480 54.840 0.157 0.000 0.933 220 L CB 0.496 42.608 42.059 0.089 0.000 1.758 220 L HN 0.640 nan 8.230 nan 0.000 0.515 221 Y N 0.000 120.300 120.300 0.001 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 221 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758