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 3og0_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.129 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.506 32.600 -0.157 0.000 1.302 2 I N 2.423 123.081 120.570 0.146 0.000 3.062 2 I HA 0.254 4.424 4.170 0.000 0.000 0.217 2 I C 1.004 177.205 176.117 0.140 0.000 1.045 2 I CA 2.020 63.388 61.300 0.113 0.000 1.415 2 I CB -0.397 37.644 38.000 0.068 0.000 1.269 2 I HN 1.027 nan 8.210 nan 0.000 0.414 3 Q N -0.161 119.691 119.800 0.086 0.000 0.443 3 Q HA -0.134 4.206 4.340 0.000 0.000 0.197 3 Q C -0.784 175.221 176.000 0.008 0.000 1.103 3 Q CA -0.173 55.643 55.803 0.021 0.000 0.211 3 Q CB -1.279 27.471 28.738 0.020 0.000 5.617 3 Q HN 0.412 nan 8.270 nan 0.000 0.287 4 E N 1.958 122.146 120.200 -0.020 0.000 2.437 4 E HA -0.032 4.318 4.350 0.000 0.000 0.263 4 E C 0.104 176.703 176.600 -0.001 0.000 1.030 4 E CA 0.732 57.123 56.400 -0.015 0.000 0.934 4 E CB 0.292 29.974 29.700 -0.031 0.000 0.943 4 E HN 0.504 nan 8.360 nan 0.000 0.444 5 Q N -0.504 119.295 119.800 -0.000 0.000 1.149 5 Q HA -0.212 4.128 4.340 0.000 0.000 0.300 5 Q C -0.479 175.528 176.000 0.012 0.000 1.014 5 Q CA 1.309 57.116 55.803 0.005 0.000 0.726 5 Q CB -2.060 26.682 28.738 0.007 0.000 4.217 5 Q HN 0.897 nan 8.270 nan 0.000 0.463 6 T N -0.630 113.934 114.554 0.017 0.000 0.957 6 T HA -0.115 4.235 4.350 0.000 0.000 0.730 6 T C -0.184 174.525 174.700 0.015 0.000 0.983 6 T CA 0.686 62.799 62.100 0.021 0.000 3.858 6 T CB -0.577 68.310 68.868 0.031 0.000 2.186 6 T HN 0.458 nan 8.240 nan 0.000 0.390 7 M N 3.403 123.011 119.600 0.013 0.000 2.162 7 M HA 0.584 5.064 4.480 0.000 0.000 0.356 7 M C -0.529 175.776 176.300 0.008 0.000 1.303 7 M CA -0.472 54.833 55.300 0.008 0.000 1.116 7 M CB 0.271 32.875 32.600 0.006 0.000 1.632 7 M HN 0.565 nan 8.290 nan 0.000 0.469 8 L N 4.200 125.426 121.223 0.005 0.000 2.354 8 L HA 0.543 4.883 4.340 0.000 0.000 0.269 8 L C -0.267 176.602 176.870 -0.002 0.000 1.005 8 L CA -0.421 54.420 54.840 0.002 0.000 0.819 8 L CB 1.984 44.044 42.059 0.002 0.000 1.311 8 L HN 0.652 nan 8.230 nan 0.000 0.423 9 N N 0.208 118.904 118.700 -0.006 0.000 2.509 9 N HA 0.491 5.231 4.740 0.000 0.000 0.287 9 N C -1.078 174.429 175.510 -0.006 0.000 1.121 9 N CA -0.836 52.209 53.050 -0.009 0.000 0.977 9 N CB 2.020 40.500 38.487 -0.012 0.000 1.167 9 N HN 0.209 nan 8.380 nan 0.000 0.476 10 V N 1.758 121.672 119.914 -0.001 0.000 2.406 10 V HA 0.215 4.335 4.120 0.000 0.000 0.272 10 V C 0.746 176.871 176.094 0.050 0.000 1.043 10 V CA -0.062 62.249 62.300 0.019 0.000 0.915 10 V CB 0.827 32.664 31.823 0.023 0.000 0.988 10 V HN 0.923 nan 8.190 nan 0.000 0.466 11 A N 4.210 127.066 122.820 0.060 0.000 2.302 11 A HA 0.232 4.552 4.320 0.000 0.000 0.219 11 A C 0.545 178.248 177.584 0.198 0.000 1.243 11 A CA 0.201 52.303 52.037 0.108 0.000 0.856 11 A CB -0.530 18.479 19.000 0.016 0.000 0.893 11 A HN 0.900 nan 8.150 nan 0.000 0.491 12 D N -1.162 119.363 120.400 0.208 0.000 2.585 12 D HA 0.251 4.891 4.640 0.000 0.000 0.254 12 D C -0.410 176.115 176.300 0.376 0.000 1.067 12 D CA -0.883 53.258 54.000 0.236 0.000 1.090 12 D CB -0.114 40.745 40.800 0.099 0.000 1.408 12 D HN 0.341 nan 8.370 nan 0.000 0.554 13 N N -0.960 117.953 118.700 0.356 0.000 2.515 13 N HA 0.342 5.082 4.740 0.000 0.000 0.279 13 N C -0.636 174.952 175.510 0.130 0.000 1.164 13 N CA -0.684 52.548 53.050 0.303 0.000 0.982 13 N CB 1.046 39.723 38.487 0.316 0.000 1.170 13 N HN 0.515 nan 8.380 nan 0.000 0.474 14 S N -0.313 115.434 115.700 0.078 0.000 3.312 14 S HA -0.042 4.428 4.470 0.000 0.000 0.667 14 S C 0.716 175.337 174.600 0.034 0.000 0.777 14 S CA 0.782 59.008 58.200 0.042 0.000 1.365 14 S CB -1.385 61.841 63.200 0.042 0.000 1.146 14 S HN 1.503 nan 8.310 nan 0.000 0.726 15 G N 2.248 111.058 108.800 0.016 0.000 2.559 15 G HA2 0.440 4.400 3.960 0.000 0.000 0.202 15 G HA3 0.440 4.400 3.960 0.000 0.000 0.202 15 G C 0.568 175.468 174.900 -0.000 0.000 0.992 15 G CA 1.029 46.136 45.100 0.012 0.000 0.764 15 G HN 2.429 nan 8.290 nan 0.000 0.525 16 A N -0.205 122.607 122.820 -0.013 0.000 6.287 16 A HA -0.086 4.234 4.320 0.000 0.000 0.311 16 A C 1.109 178.678 177.584 -0.025 0.000 1.942 16 A CA 2.116 54.136 52.037 -0.029 0.000 0.855 16 A CB -0.993 17.992 19.000 -0.024 0.000 1.191 16 A HN 1.355 nan 8.150 nan 0.000 0.418 17 R N 0.252 120.734 120.500 -0.029 0.000 2.240 17 R HA 0.288 4.628 4.340 0.000 0.000 0.123 17 R C 0.255 176.548 176.300 -0.012 0.000 0.659 17 R CA 0.181 56.267 56.100 -0.022 0.000 1.732 17 R CB -0.094 30.191 30.300 -0.025 0.000 0.775 17 R HN 0.800 nan 8.270 nan 0.000 0.653 18 R N -0.030 120.464 120.500 -0.010 0.000 2.291 18 R HA -0.169 4.171 4.340 0.000 0.000 0.225 18 R C -1.196 175.102 176.300 -0.002 0.000 0.858 18 R CA 0.213 56.310 56.100 -0.005 0.000 0.796 18 R CB -1.009 29.288 30.300 -0.005 0.000 2.134 18 R HN 0.175 nan 8.270 nan 0.000 0.524 19 V N 5.217 125.131 119.914 0.000 0.000 2.443 19 V HA 0.283 4.403 4.120 0.000 0.000 0.293 19 V C 0.299 176.396 176.094 0.004 0.000 1.021 19 V CA -0.610 61.691 62.300 0.003 0.000 0.848 19 V CB 1.710 33.536 31.823 0.005 0.000 0.998 19 V HN 0.562 nan 8.190 nan 0.000 0.424 20 M N 5.189 124.791 119.600 0.004 0.000 2.367 20 M HA 0.522 5.002 4.480 0.000 0.000 0.339 20 M C -0.144 176.159 176.300 0.005 0.000 1.177 20 M CA -0.220 55.082 55.300 0.004 0.000 1.068 20 M CB 1.166 33.768 32.600 0.003 0.000 1.602 20 M HN 0.789 nan 8.290 nan 0.000 0.457 21 C N 7.226 126.529 119.300 0.006 0.000 2.373 21 C HA 0.428 4.888 4.460 0.000 0.000 0.354 21 C C 1.191 176.181 174.990 -0.001 0.000 1.249 21 C CA -0.598 58.423 59.018 0.005 0.000 1.784 21 C CB -1.532 26.214 27.740 0.010 0.000 2.408 21 C HN 1.005 nan 8.230 nan 0.000 0.542 22 I N 1.430 121.998 120.570 -0.003 0.000 4.057 22 I HA 0.486 4.656 4.170 0.000 0.000 0.334 22 I C 0.153 176.261 176.117 -0.015 0.000 1.308 22 I CA 0.100 61.395 61.300 -0.009 0.000 1.125 22 I CB -0.258 37.738 38.000 -0.007 0.000 1.034 22 I HN 0.421 nan 8.210 nan 0.000 0.401 23 K N 1.172 121.565 120.400 -0.012 0.000 2.561 23 K HA 0.451 4.771 4.320 0.000 0.000 0.254 23 K C -1.351 175.242 176.600 -0.012 0.000 0.942 23 K CA -0.418 55.858 56.287 -0.018 0.000 0.818 23 K CB 2.405 34.895 32.500 -0.016 0.000 1.306 23 K HN -0.067 nan 8.250 nan 0.000 0.435 24 V N 6.063 125.964 119.914 -0.021 0.000 2.299 24 V HA 0.299 4.419 4.120 0.000 0.000 0.255 24 V C 0.462 176.552 176.094 -0.007 0.000 1.100 24 V CA -0.785 61.508 62.300 -0.011 0.000 0.938 24 V CB -0.977 30.830 31.823 -0.026 0.000 1.139 24 V HN 0.612 nan 8.190 nan 0.000 0.490 25 L N 2.087 123.313 121.223 0.006 0.000 2.490 25 L HA 0.980 5.320 4.340 0.000 0.000 0.245 25 L C 1.242 178.123 176.870 0.020 0.000 1.185 25 L CA 0.196 55.042 54.840 0.011 0.000 0.813 25 L CB 0.023 42.091 42.059 0.015 0.000 1.233 25 L HN 0.649 nan 8.230 nan 0.000 0.489 26 G N -1.288 107.526 108.800 0.022 0.000 2.194 26 G HA2 -0.003 3.957 3.960 0.000 0.000 0.236 26 G HA3 -0.003 3.957 3.960 0.000 0.000 0.236 26 G C 0.209 175.124 174.900 0.026 0.000 0.987 26 G CA -0.256 44.861 45.100 0.029 0.000 0.635 26 G HN 1.379 nan 8.290 nan 0.000 0.520 27 G N -0.817 107.996 108.800 0.022 0.000 2.718 27 G HA2 0.625 4.585 3.960 0.000 0.000 0.295 27 G HA3 0.625 4.585 3.960 0.000 0.000 0.295 27 G C -0.655 174.261 174.900 0.028 0.000 1.421 27 G CA 0.485 45.601 45.100 0.026 0.000 0.902 27 G HN 0.913 nan 8.290 nan 0.000 0.501 28 S N 1.318 117.044 115.700 0.043 0.000 2.399 28 S HA 0.416 4.886 4.470 0.000 0.000 0.301 28 S C 0.424 175.106 174.600 0.137 0.000 1.093 28 S CA -0.306 57.932 58.200 0.063 0.000 1.077 28 S CB 0.234 63.469 63.200 0.059 0.000 0.980 28 S HN 0.857 nan 8.310 nan 0.000 0.494 29 H N 0.871 119.927 119.070 -0.023 0.000 3.071 29 H HA -0.127 4.429 4.556 0.000 0.000 0.243 29 H C 0.425 175.724 175.328 -0.049 0.000 1.221 29 H CA 0.629 56.657 56.048 -0.033 0.000 1.109 29 H CB -0.760 28.988 29.762 -0.024 0.000 1.236 29 H HN 0.623 nan 8.280 nan 0.000 0.332 30 R N -0.459 120.070 120.500 0.048 0.000 3.064 30 R HA 0.184 4.524 4.340 0.000 0.000 0.280 30 R C 1.647 177.891 176.300 -0.094 0.000 1.182 30 R CA 0.390 56.491 56.100 0.001 0.000 1.155 30 R CB 0.552 30.849 30.300 -0.005 0.000 1.112 30 R HN 0.181 nan 8.270 nan 0.000 0.564 31 R N -0.964 119.421 120.500 -0.192 0.000 3.275 31 R HA 0.168 4.508 4.340 0.000 0.000 0.154 31 R C -0.186 175.707 176.300 -0.678 0.000 0.843 31 R CA 0.718 56.478 56.100 -0.567 0.000 1.027 31 R CB 0.105 29.884 30.300 -0.868 0.000 1.423 31 R HN 0.419 nan 8.270 nan 0.000 0.530 32 Y N 0.039 120.351 120.300 0.020 0.000 2.524 32 Y HA 0.745 5.295 4.550 0.000 0.000 0.344 32 Y C 0.017 175.924 175.900 0.012 0.000 1.012 32 Y CA -1.337 56.772 58.100 0.015 0.000 1.068 32 Y CB 1.599 40.068 38.460 0.015 0.000 1.249 32 Y HN 0.092 nan 8.280 nan 0.000 0.468 33 A N 0.575 123.495 122.820 0.167 0.000 2.311 33 A HA 0.899 5.219 4.320 0.000 0.000 0.334 33 A C -0.165 177.468 177.584 0.081 0.000 1.139 33 A CA -0.374 51.718 52.037 0.092 0.000 0.830 33 A CB 0.870 19.903 19.000 0.055 0.000 1.234 33 A HN 1.094 nan 8.150 nan 0.000 0.483 34 G N 0.205 109.033 108.800 0.046 0.000 2.354 34 G HA2 0.611 4.571 3.960 0.000 0.000 0.285 34 G HA3 0.611 4.571 3.960 0.000 0.000 0.285 34 G C 0.167 175.067 174.900 0.001 0.000 1.390 34 G CA 0.732 45.851 45.100 0.032 0.000 1.231 34 G HN 2.249 nan 8.290 nan 0.000 0.603 35 V N 0.810 120.715 119.914 -0.014 0.000 0.669 35 V HA -0.384 3.736 4.120 0.000 0.000 0.092 35 V C 2.498 178.516 176.094 -0.128 0.000 1.097 35 V CA 2.513 64.778 62.300 -0.059 0.000 3.167 35 V CB -1.517 30.295 31.823 -0.018 0.000 0.362 35 V HN 2.027 nan 8.190 nan 0.000 0.340 36 G N 2.128 110.850 108.800 -0.131 0.000 2.535 36 G HA2 0.006 3.966 3.960 0.000 0.000 0.218 36 G HA3 0.006 3.966 3.960 0.000 0.000 0.218 36 G C 0.307 175.113 174.900 -0.156 0.000 1.122 36 G CA 0.876 45.848 45.100 -0.213 0.000 0.769 36 G HN 0.912 nan 8.290 nan 0.000 0.549 37 D N 0.138 120.494 120.400 -0.073 0.000 2.304 37 D HA 0.275 4.915 4.640 0.000 0.000 0.250 37 D C 0.417 176.715 176.300 -0.004 0.000 1.107 37 D CA -0.053 53.938 54.000 -0.014 0.000 0.885 37 D CB 1.751 42.558 40.800 0.012 0.000 1.192 37 D HN 0.019 nan 8.370 nan 0.000 0.436 38 I N 2.888 123.482 120.570 0.040 0.000 2.532 38 I HA 0.249 4.419 4.170 0.000 0.000 0.292 38 I C 0.143 176.284 176.117 0.040 0.000 1.014 38 I CA -0.544 60.792 61.300 0.060 0.000 1.340 38 I CB 1.007 39.069 38.000 0.103 0.000 1.422 38 I HN 0.089 nan 8.210 nan 0.000 0.528 39 I N 3.670 124.261 120.570 0.035 0.000 2.647 39 I HA 0.373 4.543 4.170 0.000 0.000 0.295 39 I C -0.476 175.654 176.117 0.022 0.000 1.078 39 I CA -1.197 60.117 61.300 0.023 0.000 1.048 39 I CB 1.479 39.490 38.000 0.018 0.000 1.239 39 I HN 0.381 nan 8.210 nan 0.000 0.421 40 K N 3.684 124.092 120.400 0.014 0.000 2.297 40 K HA 0.614 4.934 4.320 0.000 0.000 0.286 40 K C -1.239 175.365 176.600 0.008 0.000 1.053 40 K CA -0.029 56.265 56.287 0.010 0.000 0.940 40 K CB 0.536 33.039 32.500 0.005 0.000 1.019 40 K HN 0.554 nan 8.250 nan 0.000 0.475 41 I N 2.136 122.712 120.570 0.009 0.000 2.730 41 I HA 0.294 4.464 4.170 0.000 0.000 0.298 41 I C -0.806 175.314 176.117 0.006 0.000 1.089 41 I CA -0.137 61.167 61.300 0.008 0.000 1.041 41 I CB 2.636 40.642 38.000 0.011 0.000 1.235 41 I HN 0.532 nan 8.210 nan 0.000 0.423 42 T N 6.759 121.316 114.554 0.004 0.000 2.801 42 T HA 0.480 4.830 4.350 0.000 0.000 0.306 42 T C 0.078 174.780 174.700 0.003 0.000 1.020 42 T CA -0.375 61.727 62.100 0.002 0.000 0.948 42 T CB 0.059 68.927 68.868 0.000 0.000 0.962 42 T HN 0.165 nan 8.240 nan 0.000 0.465 43 I N 3.947 124.519 120.570 0.003 0.000 2.752 43 I HA 0.069 4.239 4.170 0.000 0.000 0.289 43 I C 1.160 177.277 176.117 0.001 0.000 1.197 43 I CA 0.779 62.081 61.300 0.003 0.000 1.432 43 I CB 0.235 38.237 38.000 0.004 0.000 1.359 43 I HN 0.704 nan 8.210 nan 0.000 0.571 44 K N 3.765 124.164 120.400 -0.001 0.000 2.553 44 K HA 0.094 4.414 4.320 0.000 0.000 0.205 44 K C 0.650 177.247 176.600 -0.004 0.000 1.168 44 K CA -0.052 56.234 56.287 -0.002 0.000 1.043 44 K CB 1.156 33.655 32.500 -0.002 0.000 0.967 44 K HN 0.477 nan 8.250 nan 0.000 0.585 45 E N 0.882 121.079 120.200 -0.005 0.000 2.941 45 E HA 0.365 4.715 4.350 0.000 0.000 0.180 45 E C -0.951 175.645 176.600 -0.008 0.000 1.130 45 E CA 0.972 57.367 56.400 -0.008 0.000 1.243 45 E CB 0.622 30.315 29.700 -0.011 0.000 1.582 45 E HN 0.140 nan 8.360 nan 0.000 0.499 46 A N 0.483 123.298 122.820 -0.008 0.000 2.379 46 A HA -0.193 4.127 4.320 0.000 0.000 0.665 46 A C -0.231 177.348 177.584 -0.010 0.000 0.178 46 A CA 0.724 52.757 52.037 -0.006 0.000 0.125 46 A CB -1.681 17.317 19.000 -0.003 0.000 3.856 46 A HN 0.345 nan 8.150 nan 0.000 0.531 47 I N 5.546 126.110 120.570 -0.011 0.000 2.365 47 I HA 0.226 4.396 4.170 0.000 0.000 0.291 47 I C -0.335 175.778 176.117 -0.007 0.000 1.004 47 I CA -1.967 59.325 61.300 -0.013 0.000 1.311 47 I CB 1.486 39.474 38.000 -0.019 0.000 1.401 47 I HN 0.704 nan 8.210 nan 0.000 0.491 48 P HA -0.288 nan 4.420 nan 0.000 0.218 48 P C 0.953 178.252 177.300 -0.002 0.000 1.132 48 P CA 1.873 64.971 63.100 -0.005 0.000 0.968 48 P CB -0.122 31.574 31.700 -0.006 0.000 0.783 49 R N -0.104 120.395 120.500 -0.001 0.000 2.009 49 R HA 0.189 4.529 4.340 0.000 0.000 0.146 49 R C 1.590 177.893 176.300 0.004 0.000 0.735 49 R CA 0.666 56.767 56.100 0.002 0.000 1.462 49 R CB -1.900 28.402 30.300 0.003 0.000 0.579 49 R HN 0.309 nan 8.270 nan 0.000 0.633 50 G N 0.052 108.856 108.800 0.007 0.000 2.801 50 G HA2 -0.354 3.606 3.960 0.000 0.000 0.244 50 G HA3 -0.354 3.606 3.960 0.000 0.000 0.244 50 G C 0.045 174.952 174.900 0.011 0.000 1.385 50 G CA 0.621 45.728 45.100 0.011 0.000 0.894 50 G HN 0.642 nan 8.290 nan 0.000 0.562 51 K N -1.394 119.015 120.400 0.014 0.000 2.286 51 K HA 0.428 4.748 4.320 0.000 0.000 0.203 51 K C 1.385 177.991 176.600 0.010 0.000 1.078 51 K CA 0.852 57.147 56.287 0.013 0.000 0.957 51 K CB 0.260 32.770 32.500 0.017 0.000 1.018 51 K HN 1.163 nan 8.250 nan 0.000 0.484 52 V N 1.339 121.260 119.914 0.011 0.000 2.612 52 V HA 0.458 4.578 4.120 0.000 0.000 0.301 52 V C -1.021 175.077 176.094 0.006 0.000 1.046 52 V CA -0.922 61.383 62.300 0.009 0.000 0.946 52 V CB 1.382 33.211 31.823 0.011 0.000 1.003 52 V HN 0.219 nan 8.190 nan 0.000 0.459 53 K N 3.051 123.454 120.400 0.004 0.000 2.221 53 K HA 0.568 4.888 4.320 0.000 0.000 0.243 53 K C -0.662 175.939 176.600 0.002 0.000 0.968 53 K CA -1.068 55.220 56.287 0.002 0.000 0.846 53 K CB 1.548 34.049 32.500 0.002 0.000 1.141 53 K HN 0.748 nan 8.250 nan 0.000 0.434 54 K N 0.657 121.057 120.400 0.000 0.000 2.472 54 K HA 0.090 4.410 4.320 0.000 0.000 0.280 54 K C 0.562 177.162 176.600 -0.000 0.000 1.028 54 K CA 0.930 57.216 56.287 -0.000 0.000 1.045 54 K CB 0.257 32.756 32.500 -0.002 0.000 0.902 54 K HN 1.004 nan 8.250 nan 0.000 0.478 55 G N 2.365 111.165 108.800 0.000 0.000 2.436 55 G HA2 -0.211 3.749 3.960 0.000 0.000 0.204 55 G HA3 -0.211 3.749 3.960 0.000 0.000 0.204 55 G C -0.580 174.321 174.900 0.001 0.000 1.026 55 G CA -0.108 44.992 45.100 0.000 0.000 0.658 55 G HN 0.665 nan 8.290 nan 0.000 0.499 56 D N 0.578 120.979 120.400 0.002 0.000 2.525 56 D HA 0.301 4.941 4.640 0.000 0.000 0.235 56 D C 0.371 176.673 176.300 0.003 0.000 1.137 56 D CA 0.731 54.733 54.000 0.003 0.000 0.868 56 D CB 1.924 42.727 40.800 0.004 0.000 1.180 56 D HN 0.552 nan 8.370 nan 0.000 0.465 57 V N 5.420 125.336 119.914 0.003 0.000 2.233 57 V HA 0.287 4.407 4.120 0.000 0.000 0.261 57 V C -0.654 175.444 176.094 0.005 0.000 1.076 57 V CA -0.385 61.917 62.300 0.003 0.000 1.001 57 V CB -0.454 31.370 31.823 0.001 0.000 1.206 57 V HN 0.350 nan 8.190 nan 0.000 0.468 58 L N 4.665 125.892 121.223 0.008 0.000 2.313 58 L HA 0.644 4.984 4.340 0.000 0.000 0.268 58 L C 0.135 177.014 176.870 0.014 0.000 1.010 58 L CA -1.020 53.827 54.840 0.010 0.000 0.814 58 L CB 2.290 44.356 42.059 0.011 0.000 1.304 58 L HN 0.490 nan 8.230 nan 0.000 0.441 59 K N 1.071 121.482 120.400 0.018 0.000 2.098 59 K HA 0.816 5.136 4.320 0.000 0.000 0.257 59 K C -0.866 175.754 176.600 0.034 0.000 0.999 59 K CA -0.584 55.718 56.287 0.025 0.000 0.924 59 K CB 1.691 34.208 32.500 0.028 0.000 1.028 59 K HN 0.585 nan 8.250 nan 0.000 0.466 60 A N 1.114 123.958 122.820 0.040 0.000 2.569 60 A HA 0.540 4.860 4.320 0.000 0.000 0.290 60 A C -0.939 176.680 177.584 0.058 0.000 1.136 60 A CA -0.750 51.317 52.037 0.050 0.000 0.710 60 A CB 1.597 20.618 19.000 0.035 0.000 1.303 60 A HN 0.758 nan 8.150 nan 0.000 0.413 61 V N -0.362 119.594 119.914 0.070 0.000 2.472 61 V HA 0.733 4.853 4.120 0.000 0.000 0.290 61 V C 0.205 176.282 176.094 -0.028 0.000 1.037 61 V CA -0.743 61.578 62.300 0.034 0.000 0.908 61 V CB 0.855 32.712 31.823 0.057 0.000 0.985 61 V HN 0.768 nan 8.190 nan 0.000 0.454 62 V N 4.203 124.085 119.914 -0.053 0.000 3.096 62 V HA 0.191 4.311 4.120 0.000 0.000 0.306 62 V C 1.041 177.064 176.094 -0.118 0.000 1.088 62 V CA 0.680 62.941 62.300 -0.066 0.000 1.129 62 V CB 1.250 33.046 31.823 -0.045 0.000 1.014 62 V HN 0.885 nan 8.190 nan 0.000 0.486 63 V N 2.509 122.344 119.914 -0.132 0.000 3.261 63 V HA 0.263 4.383 4.120 0.000 0.000 0.212 63 V C 0.434 176.346 176.094 -0.303 0.000 1.381 63 V CA 0.172 62.357 62.300 -0.192 0.000 1.322 63 V CB 0.586 32.303 31.823 -0.176 0.000 1.188 63 V HN 0.768 nan 8.190 nan 0.000 0.520 64 R N 1.092 121.391 120.500 -0.334 0.000 2.439 64 R HA 0.621 4.961 4.340 0.000 0.000 0.310 64 R C -0.740 175.486 176.300 -0.123 0.000 0.955 64 R CA 0.012 55.783 56.100 -0.548 0.000 0.853 64 R CB 1.870 31.734 30.300 -0.726 0.000 1.171 64 R HN 0.463 nan 8.270 nan 0.000 0.449 65 T N -0.877 113.754 114.554 0.130 0.000 2.918 65 T HA 0.286 4.636 4.350 0.000 0.000 0.286 65 T C 0.663 175.500 174.700 0.229 0.000 1.026 65 T CA -1.095 61.100 62.100 0.157 0.000 1.031 65 T CB 2.275 71.215 68.868 0.120 0.000 1.046 65 T HN 0.462 nan 8.240 nan 0.000 0.479 66 K N 0.158 120.630 120.400 0.121 0.000 2.459 66 K HA 0.102 4.422 4.320 0.000 0.000 0.193 66 K C 1.721 178.350 176.600 0.048 0.000 1.030 66 K CA 0.519 56.860 56.287 0.090 0.000 1.026 66 K CB 0.086 32.619 32.500 0.055 0.000 0.809 66 K HN 0.655 nan 8.250 nan 0.000 0.504 67 K N -0.563 119.864 120.400 0.045 0.000 2.370 67 K HA 0.073 4.393 4.320 0.000 0.000 0.194 67 K C 0.692 177.296 176.600 0.007 0.000 1.070 67 K CA 0.712 57.002 56.287 0.004 0.000 0.998 67 K CB 0.422 32.910 32.500 -0.020 0.000 0.911 67 K HN 0.187 nan 8.250 nan 0.000 0.533 68 G N 0.794 109.638 108.800 0.073 0.000 2.598 68 G HA2 -0.286 3.674 3.960 0.000 0.000 0.269 68 G HA3 -0.286 3.674 3.960 0.000 0.000 0.269 68 G C -0.392 174.532 174.900 0.040 0.000 1.289 68 G CA -0.015 45.142 45.100 0.096 0.000 0.926 68 G HN 0.193 nan 8.290 nan 0.000 0.567 69 V N 0.539 120.460 119.914 0.011 0.000 3.103 69 V HA 0.951 5.071 4.120 0.000 0.000 0.318 69 V C 0.239 176.313 176.094 -0.033 0.000 1.114 69 V CA -0.198 62.105 62.300 0.005 0.000 1.020 69 V CB 1.906 33.750 31.823 0.035 0.000 1.085 69 V HN 1.280 nan 8.190 nan 0.000 0.446 70 R N 1.002 121.489 120.500 -0.022 0.000 2.518 70 R HA 0.703 5.043 4.340 0.000 0.000 0.287 70 R C -0.684 175.606 176.300 -0.016 0.000 1.135 70 R CA -0.868 55.215 56.100 -0.028 0.000 0.967 70 R CB 1.982 32.263 30.300 -0.032 0.000 1.212 70 R HN 0.554 nan 8.270 nan 0.000 0.422 71 R N 2.383 122.874 120.500 -0.014 0.000 1.752 71 R HA 0.485 4.825 4.340 0.000 0.000 0.123 71 R C -1.114 175.181 176.300 -0.007 0.000 1.996 71 R CA -0.434 55.662 56.100 -0.007 0.000 1.800 71 R CB -1.027 29.272 30.300 -0.002 0.000 1.356 71 R HN 0.434 nan 8.270 nan 0.000 0.507 72 P HA -0.071 nan 4.420 nan 0.000 0.202 72 P C 0.324 177.620 177.300 -0.007 0.000 1.189 72 P CA 1.431 64.529 63.100 -0.005 0.000 0.921 72 P CB -0.292 31.406 31.700 -0.003 0.000 0.756 73 D N -1.305 119.089 120.400 -0.009 0.000 2.263 73 D HA -0.074 4.566 4.640 0.000 0.000 0.208 73 D C 1.405 177.698 176.300 -0.013 0.000 0.971 73 D CA 1.545 55.539 54.000 -0.010 0.000 0.867 73 D CB -0.889 39.905 40.800 -0.011 0.000 0.929 73 D HN 0.467 nan 8.370 nan 0.000 0.492 74 G N 0.388 109.179 108.800 -0.015 0.000 2.163 74 G HA2 -0.255 3.705 3.960 0.000 0.000 0.213 74 G HA3 -0.255 3.705 3.960 0.000 0.000 0.213 74 G C 0.261 175.146 174.900 -0.026 0.000 0.991 74 G CA 0.291 45.379 45.100 -0.019 0.000 0.653 74 G HN 0.771 nan 8.290 nan 0.000 0.518 75 S N -0.254 115.430 115.700 -0.026 0.000 2.537 75 S HA 0.586 5.056 4.470 0.000 0.000 0.286 75 S C 0.370 174.943 174.600 -0.045 0.000 1.299 75 S CA -0.046 58.134 58.200 -0.034 0.000 1.067 75 S CB 2.263 65.445 63.200 -0.030 0.000 0.864 75 S HN 1.031 nan 8.310 nan 0.000 0.494 76 V N 4.181 124.059 119.914 -0.059 0.000 2.630 76 V HA 0.510 4.630 4.120 0.000 0.000 0.305 76 V C 0.060 176.081 176.094 -0.123 0.000 1.046 76 V CA -0.937 61.314 62.300 -0.082 0.000 0.934 76 V CB 1.441 33.217 31.823 -0.079 0.000 1.003 76 V HN 0.909 nan 8.190 nan 0.000 0.451 77 I N 4.686 125.150 120.570 -0.177 0.000 2.411 77 I HA 0.614 4.784 4.170 0.000 0.000 0.284 77 I C -0.165 175.647 176.117 -0.508 0.000 1.012 77 I CA -0.596 60.515 61.300 -0.316 0.000 1.119 77 I CB 1.271 39.088 38.000 -0.306 0.000 1.261 77 I HN 0.687 nan 8.210 nan 0.000 0.448 78 R N 5.655 125.850 120.500 -0.509 0.000 2.534 78 R HA 0.702 5.042 4.340 0.000 0.000 0.301 78 R C -1.794 174.197 176.300 -0.516 0.000 0.961 78 R CA -0.506 55.305 56.100 -0.481 0.000 0.871 78 R CB 1.506 31.693 30.300 -0.187 0.000 1.170 78 R HN 0.306 nan 8.270 nan 0.000 0.446 79 F N 1.146 121.092 119.950 -0.008 0.000 2.403 79 F HA 0.329 4.856 4.527 0.000 0.000 0.326 79 F C 0.906 176.703 175.800 -0.004 0.000 1.081 79 F CA -1.009 56.988 58.000 -0.004 0.000 1.041 79 F CB 0.929 39.928 39.000 -0.002 0.000 1.234 79 F HN 0.517 nan 8.300 nan 0.000 0.503 80 D N 0.266 120.774 120.400 0.180 0.000 2.277 80 D HA 0.132 4.772 4.640 0.000 0.000 0.208 80 D C 0.909 177.262 176.300 0.088 0.000 0.962 80 D CA 0.662 54.719 54.000 0.096 0.000 0.865 80 D CB 0.002 40.840 40.800 0.064 0.000 0.939 80 D HN 0.612 nan 8.370 nan 0.000 0.510 81 G N -0.445 108.419 108.800 0.106 0.000 2.568 81 G HA2 0.389 4.349 3.960 0.000 0.000 0.313 81 G HA3 0.389 4.349 3.960 0.000 0.000 0.313 81 G C -0.515 174.417 174.900 0.053 0.000 1.227 81 G CA -0.659 44.477 45.100 0.061 0.000 0.979 81 G HN -0.150 nan 8.290 nan 0.000 0.486 82 N N 0.515 119.231 118.700 0.027 0.000 2.457 82 N HA 0.550 5.290 4.740 0.000 0.000 0.250 82 N C -0.295 175.206 175.510 -0.015 0.000 0.982 82 N CA -0.097 52.959 53.050 0.010 0.000 0.941 82 N CB 1.765 40.263 38.487 0.019 0.000 1.120 82 N HN 0.695 nan 8.380 nan 0.000 0.505 83 A N 1.035 123.825 122.820 -0.050 0.000 2.384 83 A HA 0.760 5.080 4.320 0.000 0.000 0.312 83 A C -0.621 176.929 177.584 -0.057 0.000 1.113 83 A CA -0.575 51.430 52.037 -0.053 0.000 0.779 83 A CB 1.490 20.449 19.000 -0.069 0.000 1.307 83 A HN 0.655 nan 8.150 nan 0.000 0.436 84 C N -0.368 118.912 119.300 -0.033 0.000 3.213 84 C HA 0.842 5.302 4.460 0.000 0.000 0.319 84 C C -1.224 173.761 174.990 -0.008 0.000 1.386 84 C CA -0.174 58.829 59.018 -0.024 0.000 1.494 84 C CB 1.750 29.486 27.740 -0.007 0.000 1.905 84 C HN 0.796 nan 8.230 nan 0.000 0.456 85 V N 3.546 123.463 119.914 0.005 0.000 2.488 85 V HA 0.353 4.473 4.120 0.000 0.000 0.293 85 V C -0.455 175.665 176.094 0.044 0.000 1.027 85 V CA -0.242 62.075 62.300 0.028 0.000 0.862 85 V CB 1.460 33.301 31.823 0.030 0.000 1.008 85 V HN 0.720 nan 8.190 nan 0.000 0.428 86 L N 6.407 127.655 121.223 0.042 0.000 2.453 86 L HA 0.463 4.803 4.340 0.000 0.000 0.272 86 L C 0.031 176.929 176.870 0.046 0.000 1.182 86 L CA 0.304 55.169 54.840 0.040 0.000 0.858 86 L CB 0.204 42.282 42.059 0.032 0.000 1.120 86 L HN 0.587 nan 8.230 nan 0.000 0.474 87 L N -0.116 121.135 121.223 0.047 0.000 2.277 87 L HA 0.627 4.967 4.340 0.000 0.000 0.254 87 L C 0.432 177.315 176.870 0.022 0.000 1.044 87 L CA -1.097 53.766 54.840 0.039 0.000 0.842 87 L CB 1.231 43.323 42.059 0.056 0.000 1.422 87 L HN 0.223 nan 8.230 nan 0.000 0.422 88 N N 1.544 120.250 118.700 0.009 0.000 2.696 88 N HA -0.140 4.600 4.740 0.000 0.000 0.196 88 N C 0.796 176.307 175.510 0.001 0.000 1.220 88 N CA 0.870 53.921 53.050 0.002 0.000 0.940 88 N CB -0.866 37.616 38.487 -0.008 0.000 0.999 88 N HN 0.811 nan 8.380 nan 0.000 0.447 89 N N 1.190 119.894 118.700 0.007 0.000 3.667 89 N HA -0.310 4.430 4.740 0.000 0.000 0.216 89 N C 0.616 176.125 175.510 -0.001 0.000 0.363 89 N CA 2.140 55.195 53.050 0.008 0.000 2.308 89 N CB -1.641 36.849 38.487 0.006 0.000 1.474 89 N HN 0.402 nan 8.380 nan 0.000 0.359 90 N N 0.601 119.299 118.700 -0.005 0.000 2.381 90 N HA 0.008 4.748 4.740 0.000 0.000 0.182 90 N C 0.884 176.381 175.510 -0.021 0.000 1.025 90 N CA 1.929 54.973 53.050 -0.010 0.000 0.888 90 N CB -0.565 37.917 38.487 -0.008 0.000 0.965 90 N HN 0.411 nan 8.380 nan 0.000 0.438 91 S N -0.064 115.622 115.700 -0.023 0.000 2.554 91 S HA 0.137 4.607 4.470 0.000 0.000 0.226 91 S C 0.085 174.654 174.600 -0.052 0.000 0.980 91 S CA -0.497 57.682 58.200 -0.034 0.000 0.939 91 S CB 0.640 63.825 63.200 -0.025 0.000 0.832 91 S HN 0.149 nan 8.310 nan 0.000 0.486 92 E N 1.150 121.319 120.200 -0.053 0.000 3.422 92 E HA -0.262 4.088 4.350 0.000 0.000 0.426 92 E C -0.265 176.297 176.600 -0.063 0.000 1.588 92 E CA 1.392 57.744 56.400 -0.079 0.000 1.437 92 E CB -1.267 28.324 29.700 -0.181 0.000 1.496 92 E HN 0.415 nan 8.360 nan 0.000 0.445 93 Q N 1.273 121.011 119.800 -0.103 0.000 2.813 93 Q HA -0.143 4.197 4.340 0.000 0.000 0.110 93 Q C -2.152 173.841 176.000 -0.013 0.000 1.481 93 Q CA 1.221 56.988 55.803 -0.060 0.000 0.501 93 Q CB -1.493 27.213 28.738 -0.054 0.000 0.666 93 Q HN 0.325 nan 8.270 nan 0.000 0.319 94 P HA -0.145 nan 4.420 nan 0.000 0.265 94 P C 0.986 178.298 177.300 0.020 0.000 1.167 94 P CA 0.444 63.566 63.100 0.036 0.000 0.760 94 P CB 0.537 32.264 31.700 0.045 0.000 0.783 95 I N 1.272 121.857 120.570 0.024 0.000 2.315 95 I HA -0.113 4.057 4.170 0.000 0.000 0.248 95 I C 1.835 177.964 176.117 0.020 0.000 1.117 95 I CA 1.302 62.613 61.300 0.019 0.000 1.404 95 I CB -0.636 37.376 38.000 0.021 0.000 1.071 95 I HN 0.465 nan 8.210 nan 0.000 0.419 96 G N 0.227 109.044 108.800 0.029 0.000 2.583 96 G HA2 0.189 4.149 3.960 0.000 0.000 0.275 96 G HA3 0.189 4.149 3.960 0.000 0.000 0.275 96 G C 0.183 175.091 174.900 0.014 0.000 1.342 96 G CA 0.517 45.637 45.100 0.033 0.000 1.030 96 G HN 0.337 nan 8.290 nan 0.000 0.520 97 T N -3.355 111.203 114.554 0.006 0.000 3.866 97 T HA 0.622 4.972 4.350 0.000 0.000 0.241 97 T C -0.204 174.463 174.700 -0.056 0.000 1.017 97 T CA -0.529 61.561 62.100 -0.018 0.000 1.300 97 T CB 0.006 68.870 68.868 -0.007 0.000 0.968 97 T HN 0.812 nan 8.240 nan 0.000 0.595 98 R N 0.414 120.852 120.500 -0.103 0.000 3.429 98 R HA 0.459 4.799 4.340 0.000 0.000 0.277 98 R C -2.211 173.863 176.300 -0.375 0.000 0.978 98 R CA -0.665 55.281 56.100 -0.256 0.000 0.891 98 R CB 0.672 30.792 30.300 -0.299 0.000 1.299 98 R HN 0.428 nan 8.270 nan 0.000 0.541 99 I N 2.571 122.798 120.570 -0.572 0.000 2.607 99 I HA 0.386 4.556 4.170 0.000 0.000 0.290 99 I C -1.087 174.669 176.117 -0.602 0.000 1.129 99 I CA -0.664 60.357 61.300 -0.464 0.000 1.042 99 I CB 2.017 39.907 38.000 -0.184 0.000 1.242 99 I HN 0.412 nan 8.210 nan 0.000 0.421 100 F N 4.035 123.974 119.950 -0.018 0.000 2.389 100 F HA 0.769 5.296 4.527 0.000 0.000 0.327 100 F C 0.625 176.409 175.800 -0.026 0.000 1.204 100 F CA -0.958 57.032 58.000 -0.016 0.000 1.209 100 F CB 1.264 40.257 39.000 -0.012 0.000 1.460 100 F HN 0.484 nan 8.300 nan 0.000 0.537 101 G N 1.398 110.244 108.800 0.076 0.000 2.429 101 G HA2 0.395 4.355 3.960 0.000 0.000 0.300 101 G HA3 0.395 4.355 3.960 0.000 0.000 0.300 101 G C -3.355 171.532 174.900 -0.021 0.000 1.598 101 G CA -1.104 44.011 45.100 0.027 0.000 0.863 101 G HN -0.037 nan 8.290 nan 0.000 0.614 102 P HA 0.329 nan 4.420 nan 0.000 0.270 102 P C 0.616 177.865 177.300 -0.085 0.000 1.227 102 P CA 0.247 63.359 63.100 0.020 0.000 0.788 102 P CB 1.316 33.111 31.700 0.158 0.000 0.926 103 V N -2.586 117.316 119.914 -0.019 0.000 6.580 103 V HA 0.792 4.912 4.120 0.000 0.000 0.148 103 V C 0.179 176.307 176.094 0.058 0.000 1.377 103 V CA 0.366 62.622 62.300 -0.073 0.000 1.053 103 V CB 0.420 32.213 31.823 -0.051 0.000 2.181 103 V HN 0.785 nan 8.190 nan 0.000 0.312 104 T N 0.616 115.204 114.554 0.058 0.000 3.714 104 T HA 0.173 4.523 4.350 0.000 0.000 0.443 104 T C 0.125 174.849 174.700 0.041 0.000 1.427 104 T CA 0.044 62.202 62.100 0.097 0.000 1.098 104 T CB 0.876 69.838 68.868 0.157 0.000 1.430 104 T HN 1.113 nan 8.240 nan 0.000 0.447 105 R N 2.434 122.958 120.500 0.040 0.000 2.395 105 R HA -0.015 4.325 4.340 0.000 0.000 0.203 105 R C 0.478 176.790 176.300 0.019 0.000 1.076 105 R CA 1.091 57.207 56.100 0.026 0.000 1.059 105 R CB -0.185 30.129 30.300 0.025 0.000 0.860 105 R HN 0.569 nan 8.270 nan 0.000 0.476 106 E N 1.044 121.254 120.200 0.017 0.000 2.482 106 E HA -0.008 4.342 4.350 0.000 0.000 0.196 106 E C 1.467 178.050 176.600 -0.027 0.000 1.047 106 E CA 0.669 57.071 56.400 0.003 0.000 0.869 106 E CB 0.175 29.881 29.700 0.011 0.000 0.836 106 E HN 0.598 nan 8.360 nan 0.000 0.520 107 L N -1.729 119.469 121.223 -0.041 0.000 3.135 107 L HA 0.376 4.716 4.340 0.000 0.000 0.279 107 L C 0.950 177.834 176.870 0.023 0.000 1.200 107 L CA -0.258 54.530 54.840 -0.088 0.000 1.016 107 L CB 0.304 42.207 42.059 -0.261 0.000 1.391 107 L HN -0.085 nan 8.230 nan 0.000 0.588 108 R N 1.006 121.528 120.500 0.038 0.000 2.362 108 R HA 0.082 4.422 4.340 0.000 0.000 0.204 108 R C 0.157 176.507 176.300 0.083 0.000 1.088 108 R CA 0.567 56.705 56.100 0.063 0.000 1.121 108 R CB -0.829 29.495 30.300 0.040 0.000 0.954 108 R HN 0.524 nan 8.270 nan 0.000 0.478 109 S N 0.519 116.286 115.700 0.112 0.000 2.430 109 S HA 0.106 4.576 4.470 0.000 0.000 0.282 109 S C 0.194 174.879 174.600 0.143 0.000 1.186 109 S CA -0.634 57.637 58.200 0.119 0.000 1.060 109 S CB 0.988 64.261 63.200 0.122 0.000 0.966 109 S HN 0.532 nan 8.310 nan 0.000 0.501 110 E N 2.136 122.384 120.200 0.079 0.000 3.663 110 E HA -0.418 3.932 4.350 0.000 0.000 0.457 110 E C 1.661 178.273 176.600 0.020 0.000 1.577 110 E CA 2.266 58.692 56.400 0.043 0.000 1.373 110 E CB -0.928 28.787 29.700 0.025 0.000 1.259 110 E HN 0.912 nan 8.360 nan 0.000 0.343 111 K N 1.240 121.620 120.400 -0.033 0.000 2.211 111 K HA -0.134 4.186 4.320 0.000 0.000 0.204 111 K C 1.683 178.115 176.600 -0.280 0.000 1.047 111 K CA 1.885 58.055 56.287 -0.196 0.000 0.935 111 K CB -0.302 31.997 32.500 -0.336 0.000 0.728 111 K HN 0.289 nan 8.250 nan 0.000 0.452 112 F N 0.870 120.819 119.950 -0.002 0.000 2.664 112 F HA 0.205 4.732 4.527 0.000 0.000 0.301 112 F C 1.992 177.787 175.800 -0.008 0.000 1.126 112 F CA -0.423 57.574 58.000 -0.005 0.000 1.373 112 F CB -0.036 38.962 39.000 -0.004 0.000 1.042 112 F HN -0.116 nan 8.300 nan 0.000 0.535 113 M N 0.830 120.488 119.600 0.097 0.000 2.106 113 M HA -0.250 4.230 4.480 0.000 0.000 0.259 113 M C 2.459 178.787 176.300 0.048 0.000 1.068 113 M CA 1.701 57.038 55.300 0.062 0.000 1.100 113 M CB -0.211 32.405 32.600 0.026 0.000 1.351 113 M HN -0.031 nan 8.290 nan 0.000 0.404 114 K N 0.291 120.710 120.400 0.032 0.000 2.044 114 K HA -0.174 4.146 4.320 0.000 0.000 0.210 114 K C 1.478 178.095 176.600 0.029 0.000 1.049 114 K CA 1.916 58.215 56.287 0.019 0.000 0.927 114 K CB -0.839 31.663 32.500 0.004 0.000 0.713 114 K HN 0.315 nan 8.250 nan 0.000 0.443 115 I N 1.570 122.180 120.570 0.067 0.000 2.091 115 I HA -0.286 3.884 4.170 0.000 0.000 0.239 115 I C 2.160 178.291 176.117 0.023 0.000 1.061 115 I CA 1.719 63.052 61.300 0.054 0.000 1.317 115 I CB -0.613 37.446 38.000 0.098 0.000 1.031 115 I HN 0.397 nan 8.210 nan 0.000 0.401 116 I N -2.627 117.965 120.570 0.038 0.000 2.361 116 I HA -0.204 3.966 4.170 0.000 0.000 0.251 116 I C 2.366 178.487 176.117 0.007 0.000 1.133 116 I CA 1.401 62.713 61.300 0.020 0.000 1.413 116 I CB -0.904 37.115 38.000 0.032 0.000 1.073 116 I HN 0.016 nan 8.210 nan 0.000 0.424 117 S N 1.612 117.317 115.700 0.008 0.000 2.419 117 S HA 0.084 4.554 4.470 0.000 0.000 0.235 117 S C 1.088 175.677 174.600 -0.017 0.000 1.019 117 S CA 0.635 58.833 58.200 -0.003 0.000 0.982 117 S CB -0.488 62.711 63.200 -0.003 0.000 0.789 117 S HN 0.323 nan 8.310 nan 0.000 0.490 118 L N 1.712 122.920 121.223 -0.026 0.000 2.418 118 L HA 0.162 4.502 4.340 0.000 0.000 0.274 118 L C 1.684 178.522 176.870 -0.054 0.000 1.135 118 L CA -0.397 54.412 54.840 -0.052 0.000 0.870 118 L CB 0.077 42.092 42.059 -0.073 0.000 1.154 118 L HN 0.164 nan 8.230 nan 0.000 0.462 119 A N 5.750 128.535 122.820 -0.058 0.000 1.899 119 A HA -0.258 4.062 4.320 0.000 0.000 0.230 119 A C -0.231 177.331 177.584 -0.036 0.000 1.593 119 A CA 1.990 54.000 52.037 -0.045 0.000 0.728 119 A CB -2.131 16.837 19.000 -0.052 0.000 0.848 119 A HN 0.789 nan 8.150 nan 0.000 0.490 120 P HA -0.229 nan 4.420 nan 0.000 0.255 120 P C 0.842 178.139 177.300 -0.005 0.000 0.840 120 P CA 2.001 65.083 63.100 -0.031 0.000 1.096 120 P CB -0.110 31.565 31.700 -0.042 0.000 0.790 121 E N -2.699 117.505 120.200 0.006 0.000 3.176 121 E HA 0.313 4.663 4.350 0.000 0.000 0.127 121 E C -0.203 176.415 176.600 0.029 0.000 0.963 121 E CA -0.766 55.648 56.400 0.024 0.000 0.818 121 E CB 0.337 30.064 29.700 0.045 0.000 2.051 121 E HN -0.067 nan 8.360 nan 0.000 0.408 122 V N 0.000 119.943 119.914 0.048 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.328 62.300 0.047 0.000 1.235 122 V CB 0.000 31.867 31.823 0.073 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556