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 3c5p_1_C DATA FIRST_RESID 2 DATA SEQUENCE TNIIKIRASV FIPXSWTEAK XDXETGQVIQ FEGDSREFTP HAVNTXRSRV DATA SEQUENCE EQEVVVDFYK QEVFSYANTG ITTEKVISPD GSVNKRTGKA STENIVCTDI DATA SEQUENCE VWNSGGVQFK XSASASNPLN VYAPPVDYVL NVCVKKDGSI DVQGEHDGFP DATA SEQUENCE CFEFYKQVDF GPFEKIYTHD FRETGDTAAA LGGNXDYSFT KRL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.811 174.700 0.185 0.000 1.109 2 T CA 0.000 62.139 62.100 0.064 0.000 1.349 2 T CB 0.000 68.897 68.868 0.048 0.000 0.612 3 N N 1.361 120.157 118.700 0.160 0.000 2.414 3 N HA 0.262 5.002 4.740 0.000 0.000 0.189 3 N C -0.078 175.548 175.510 0.194 0.000 1.039 3 N CA 0.330 53.496 53.050 0.194 0.000 0.889 3 N CB 0.482 39.002 38.487 0.056 0.000 1.085 3 N HN 0.397 nan 8.380 nan 0.000 0.442 4 I N 2.349 122.931 120.570 0.019 0.000 2.466 4 I HA 0.411 4.581 4.170 0.000 0.000 0.289 4 I C -0.918 175.163 176.117 -0.060 0.000 1.026 4 I CA -0.263 60.986 61.300 -0.085 0.000 1.078 4 I CB 2.201 39.981 38.000 -0.365 0.000 1.249 4 I HN 0.031 nan 8.210 nan 0.000 0.429 5 I N 5.785 126.351 120.570 -0.007 0.000 2.439 5 I HA 0.346 4.516 4.170 0.000 0.000 0.285 5 I C -0.211 175.932 176.117 0.044 0.000 1.021 5 I CA -0.728 60.595 61.300 0.038 0.000 1.091 5 I CB 2.339 40.420 38.000 0.135 0.000 1.242 5 I HN 0.493 nan 8.210 nan 0.000 0.439 6 K N 7.441 127.875 120.400 0.056 0.000 2.206 6 K HA 0.582 4.902 4.320 0.000 0.000 0.264 6 K C -1.147 175.570 176.600 0.196 0.000 0.967 6 K CA -0.581 55.776 56.287 0.116 0.000 0.844 6 K CB 1.680 34.239 32.500 0.098 0.000 1.099 6 K HN 0.482 nan 8.250 nan 0.000 0.441 7 I N 4.590 125.305 120.570 0.242 0.000 2.354 7 I HA 0.340 4.510 4.170 0.000 0.000 0.292 7 I C -0.032 176.285 176.117 0.334 0.000 0.989 7 I CA -0.686 60.795 61.300 0.302 0.000 1.188 7 I CB 1.318 39.511 38.000 0.321 0.000 1.342 7 I HN 0.700 nan 8.210 nan 0.000 0.457 8 R N 4.900 125.625 120.500 0.374 0.000 2.514 8 R HA 0.799 5.139 4.340 0.000 0.000 0.301 8 R C -1.236 175.256 176.300 0.320 0.000 0.962 8 R CA -0.443 55.863 56.100 0.343 0.000 0.882 8 R CB 1.834 32.328 30.300 0.324 0.000 1.143 8 R HN 0.789 nan 8.270 nan 0.000 0.452 9 A N 2.433 125.406 122.820 0.254 0.000 2.355 9 A HA 0.609 4.929 4.320 0.000 0.000 0.317 9 A C -1.192 176.392 177.584 -0.001 0.000 1.094 9 A CA -0.599 51.477 52.037 0.067 0.000 0.764 9 A CB 1.994 21.103 19.000 0.182 0.000 1.230 9 A HN 0.634 nan 8.150 nan 0.000 0.448 10 S N 1.139 116.727 115.700 -0.188 0.000 2.548 10 S HA 0.633 5.104 4.470 0.000 0.000 0.276 10 S C -1.455 173.081 174.600 -0.107 0.000 1.129 10 S CA -0.384 57.790 58.200 -0.042 0.000 0.931 10 S CB 1.309 64.529 63.200 0.032 0.000 1.068 10 S HN 1.026 nan 8.310 nan 0.000 0.480 11 V N 6.127 125.992 119.914 -0.081 0.000 2.409 11 V HA 0.767 4.887 4.120 0.000 0.000 0.291 11 V C -0.694 175.306 176.094 -0.157 0.000 1.020 11 V CA -0.572 61.532 62.300 -0.327 0.000 0.848 11 V CB 0.571 32.151 31.823 -0.404 0.000 0.990 11 V HN 0.786 nan 8.190 nan 0.000 0.430 12 F N 3.347 123.054 119.950 -0.405 0.000 2.645 12 F HA 0.833 5.360 4.527 0.000 0.000 0.310 12 F C -1.174 174.435 175.800 -0.318 0.000 1.102 12 F CA -1.559 56.255 58.000 -0.311 0.000 0.952 12 F CB 1.471 40.317 39.000 -0.256 0.000 1.326 12 F HN 0.241 nan 8.300 nan 0.000 0.456 13 I N 3.862 124.344 120.570 -0.147 0.000 2.321 13 I HA 0.418 4.589 4.170 0.000 0.000 0.291 13 I C -2.194 173.956 176.117 0.056 0.000 0.998 13 I CA -2.004 59.210 61.300 -0.143 0.000 1.227 13 I CB 1.464 39.417 38.000 -0.078 0.000 1.368 13 I HN 0.423 nan 8.210 nan 0.000 0.466 17 W N 2.019 123.366 121.300 0.079 0.000 3.372 17 W HA 0.495 5.155 4.660 0.000 0.000 0.315 17 W C 0.146 176.740 176.519 0.125 0.000 1.223 17 W CA -0.669 56.731 57.345 0.091 0.000 1.202 17 W CB 0.692 30.188 29.460 0.060 0.000 1.367 17 W HN 0.063 nan 8.180 nan 0.000 0.531 18 T N -1.684 113.127 114.554 0.429 0.000 2.698 18 T HA 0.293 4.643 4.350 0.000 0.000 0.295 18 T C 0.151 175.027 174.700 0.292 0.000 1.007 18 T CA -0.598 61.709 62.100 0.344 0.000 0.980 18 T CB 0.811 69.901 68.868 0.371 0.000 1.036 18 T HN 0.381 nan 8.240 nan 0.000 0.526 19 E N 0.272 120.602 120.200 0.217 0.000 2.343 19 E HA 0.453 4.803 4.350 0.000 0.000 0.269 19 E C 0.045 176.715 176.600 0.117 0.000 1.047 19 E CA -0.597 55.894 56.400 0.152 0.000 0.874 19 E CB 1.199 30.969 29.700 0.117 0.000 1.033 19 E HN 0.850 nan 8.360 nan 0.000 0.409 20 A N 3.675 126.536 122.820 0.068 0.000 2.477 20 A HA 0.154 4.474 4.320 0.000 0.000 0.246 20 A C 0.200 177.801 177.584 0.029 0.000 1.078 20 A CA -0.040 52.013 52.037 0.026 0.000 0.770 20 A CB 0.327 19.317 19.000 -0.015 0.000 1.011 20 A HN 0.409 nan 8.150 nan 0.000 0.494 26 T N -1.773 112.780 114.554 -0.002 0.000 2.964 26 T HA 0.332 4.682 4.350 0.000 0.000 0.249 26 T C 1.293 175.990 174.700 -0.006 0.000 1.000 26 T CA 1.770 63.870 62.100 0.000 0.000 0.992 26 T CB 0.547 69.420 68.868 0.008 0.000 1.087 26 T HN 0.478 nan 8.240 nan 0.000 0.489 27 G N 1.490 110.284 108.800 -0.010 0.000 2.195 27 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 27 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 27 G C 0.013 174.900 174.900 -0.021 0.000 0.984 27 G CA 0.299 45.390 45.100 -0.015 0.000 0.633 27 G HN 0.687 nan 8.290 nan 0.000 0.525 28 Q N 0.082 119.869 119.800 -0.021 0.000 2.368 28 Q HA 0.611 4.951 4.340 0.000 0.000 0.237 28 Q C -0.383 175.594 176.000 -0.039 0.000 0.987 28 Q CA -0.290 55.494 55.803 -0.032 0.000 0.896 28 Q CB 2.328 31.049 28.738 -0.029 0.000 1.241 28 Q HN 0.241 nan 8.270 nan 0.000 0.485 29 V N 2.764 122.643 119.914 -0.058 0.000 2.487 29 V HA 0.487 4.607 4.120 0.000 0.000 0.298 29 V C -0.349 175.687 176.094 -0.098 0.000 1.028 29 V CA -0.571 61.689 62.300 -0.067 0.000 0.860 29 V CB 1.488 33.266 31.823 -0.074 0.000 0.991 29 V HN 0.607 nan 8.190 nan 0.000 0.427 30 I N 4.351 124.863 120.570 -0.095 0.000 2.509 30 I HA 0.571 4.741 4.170 0.000 0.000 0.293 30 I C -0.467 175.556 176.117 -0.157 0.000 1.020 30 I CA -0.448 60.758 61.300 -0.157 0.000 1.088 30 I CB 2.217 40.128 38.000 -0.148 0.000 1.267 30 I HN 0.556 nan 8.210 nan 0.000 0.430 31 Q N 4.447 124.106 119.800 -0.236 0.000 2.359 31 Q HA 0.546 4.886 4.340 0.000 0.000 0.274 31 Q C -1.645 174.307 176.000 -0.080 0.000 1.074 31 Q CA -0.725 55.042 55.803 -0.060 0.000 0.810 31 Q CB 3.240 31.955 28.738 -0.037 0.000 1.342 31 Q HN 0.390 nan 8.270 nan 0.000 0.427 32 F N 0.828 120.983 119.950 0.341 0.000 2.421 32 F HA 0.235 4.762 4.527 0.000 0.000 0.337 32 F C 0.747 176.732 175.800 0.309 0.000 1.105 32 F CA -0.628 57.559 58.000 0.312 0.000 1.049 32 F CB 1.217 40.318 39.000 0.169 0.000 1.139 32 F HN 0.417 nan 8.300 nan 0.000 0.479 33 E N 1.546 121.877 120.200 0.218 0.000 2.417 33 E HA 0.210 4.560 4.350 0.000 0.000 0.261 33 E C 0.452 176.927 176.600 -0.209 0.000 1.000 33 E CA -0.153 55.981 56.400 -0.443 0.000 0.919 33 E CB 0.673 30.066 29.700 -0.512 0.000 0.955 33 E HN 0.845 nan 8.360 nan 0.000 0.455 34 G N 2.846 111.458 108.800 -0.313 0.000 2.508 34 G HA2 -0.009 3.952 3.960 0.000 0.000 0.278 34 G HA3 -0.009 3.952 3.960 0.000 0.000 0.278 34 G C 0.160 174.970 174.900 -0.149 0.000 1.389 34 G CA -0.241 44.776 45.100 -0.138 0.000 1.050 34 G HN 0.642 nan 8.290 nan 0.000 0.522 35 D N -1.325 119.032 120.400 -0.071 0.000 2.407 35 D HA 0.116 4.757 4.640 0.000 0.000 0.208 35 D C 0.860 177.108 176.300 -0.087 0.000 1.083 35 D CA 0.350 54.312 54.000 -0.063 0.000 0.844 35 D CB 0.679 41.488 40.800 0.015 0.000 0.967 35 D HN 0.282 nan 8.370 nan 0.000 0.506 36 S N 0.720 116.374 115.700 -0.075 0.000 3.706 36 S HA -0.235 4.235 4.470 0.000 0.000 0.363 36 S C -0.131 174.414 174.600 -0.092 0.000 0.999 36 S CA 1.004 59.152 58.200 -0.087 0.000 1.143 36 S CB -0.826 62.302 63.200 -0.121 0.000 0.902 36 S HN 0.580 nan 8.310 nan 0.000 0.476 37 R N -1.038 119.403 120.500 -0.098 0.000 2.728 37 R HA 0.779 5.119 4.340 0.000 0.000 0.274 37 R C -1.134 175.057 176.300 -0.181 0.000 1.030 37 R CA -1.103 54.901 56.100 -0.159 0.000 0.876 37 R CB 0.390 30.546 30.300 -0.240 0.000 1.259 37 R HN 0.013 nan 8.270 nan 0.000 0.468 38 E N 0.422 120.503 120.200 -0.198 0.000 2.504 38 E HA 0.367 4.717 4.350 0.000 0.000 0.253 38 E C -0.414 175.982 176.600 -0.338 0.000 1.151 38 E CA -0.883 55.410 56.400 -0.177 0.000 0.972 38 E CB 0.266 29.936 29.700 -0.049 0.000 1.247 38 E HN 0.433 nan 8.360 nan 0.000 0.519 39 F N 0.771 120.720 119.950 -0.002 0.000 2.612 39 F HA 0.063 4.590 4.527 0.000 0.000 0.389 39 F C 1.276 177.005 175.800 -0.117 0.000 1.055 39 F CA 1.060 59.047 58.000 -0.022 0.000 1.232 39 F CB 0.268 39.326 39.000 0.096 0.000 1.044 39 F HN -0.008 nan 8.300 nan 0.000 0.560 40 T N 4.545 119.074 114.554 -0.041 0.000 2.942 40 T HA 0.307 4.658 4.350 0.000 0.000 0.327 40 T C -2.247 172.171 174.700 -0.469 0.000 1.360 40 T CA -1.373 60.615 62.100 -0.186 0.000 1.055 40 T CB 1.938 70.702 68.868 -0.174 0.000 1.261 40 T HN 0.256 nan 8.240 nan 0.000 0.485 41 P HA 0.137 nan 4.420 nan 0.000 0.240 41 P C 0.352 176.961 177.300 -1.153 0.000 1.190 41 P CA 0.645 62.744 63.100 -1.668 0.000 0.781 41 P CB -0.103 30.073 31.700 -2.539 0.000 0.931 42 H N -0.308 118.464 119.070 -0.498 0.000 2.605 42 H HA 0.443 4.999 4.556 0.000 0.000 0.308 42 H C 1.399 176.616 175.328 -0.185 0.000 1.080 42 H CA -0.042 55.857 56.048 -0.248 0.000 1.119 42 H CB -0.009 29.669 29.762 -0.140 0.000 1.479 42 H HN 0.091 nan 8.280 nan 0.000 0.537 43 A N 0.301 123.033 122.820 -0.147 0.000 2.267 43 A HA 0.124 4.444 4.320 0.000 0.000 0.213 43 A C 0.656 178.203 177.584 -0.062 0.000 1.192 43 A CA -0.249 51.714 52.037 -0.124 0.000 0.851 43 A CB 0.028 18.908 19.000 -0.200 0.000 0.881 43 A HN 0.180 nan 8.150 nan 0.000 0.494 44 V N 0.928 120.820 119.914 -0.037 0.000 2.720 44 V HA -0.022 4.098 4.120 0.000 0.000 0.307 44 V C 0.814 176.905 176.094 -0.004 0.000 1.071 44 V CA 0.848 63.147 62.300 -0.003 0.000 1.199 44 V CB -0.949 30.861 31.823 -0.022 0.000 0.900 44 V HN 0.797 nan 8.190 nan 0.000 0.494 45 N N 0.303 119.024 118.700 0.035 0.000 2.815 45 N HA -0.189 4.551 4.740 0.000 0.000 0.247 45 N C 0.485 176.004 175.510 0.015 0.000 1.030 45 N CA 1.062 54.133 53.050 0.036 0.000 0.881 45 N CB -0.806 37.675 38.487 -0.010 0.000 1.134 45 N HN 0.843 nan 8.380 nan 0.000 0.582 49 S N -0.175 115.507 115.700 -0.030 0.000 2.536 49 S HA 0.438 4.908 4.470 0.000 0.000 0.271 49 S C 0.616 175.215 174.600 -0.001 0.000 1.134 49 S CA -0.974 57.231 58.200 0.008 0.000 0.897 49 S CB 2.791 65.999 63.200 0.014 0.000 1.094 49 S HN -0.040 nan 8.310 nan 0.000 0.473 50 R N 0.812 121.301 120.500 -0.019 0.000 2.073 50 R HA 0.123 4.463 4.340 0.000 0.000 0.234 50 R C 0.453 176.739 176.300 -0.023 0.000 1.134 50 R CA 0.874 56.948 56.100 -0.044 0.000 0.952 50 R CB -0.537 29.703 30.300 -0.100 0.000 0.850 50 R HN 0.530 nan 8.270 nan 0.000 0.433 51 V N 0.901 120.811 119.914 -0.007 0.000 2.841 51 V HA 0.313 4.433 4.120 0.000 0.000 0.310 51 V C -0.808 175.331 176.094 0.075 0.000 1.090 51 V CA -1.039 61.282 62.300 0.036 0.000 0.930 51 V CB 2.559 34.429 31.823 0.078 0.000 1.014 51 V HN 0.356 nan 8.190 nan 0.000 0.425 52 E N 3.590 123.839 120.200 0.081 0.000 2.314 52 E HA 0.749 5.099 4.350 0.000 0.000 0.272 52 E C -1.247 175.432 176.600 0.132 0.000 0.884 52 E CA -0.955 55.527 56.400 0.137 0.000 0.753 52 E CB 2.881 32.684 29.700 0.171 0.000 1.213 52 E HN 0.593 nan 8.360 nan 0.000 0.432 53 Q N 1.845 121.785 119.800 0.233 0.000 2.315 53 Q HA 0.305 4.645 4.340 0.000 0.000 0.273 53 Q C -1.634 174.569 176.000 0.339 0.000 1.053 53 Q CA -0.574 55.373 55.803 0.239 0.000 0.817 53 Q CB 2.282 31.196 28.738 0.294 0.000 1.326 53 Q HN 0.669 nan 8.270 nan 0.000 0.423 54 E N 2.460 122.895 120.200 0.391 0.000 2.241 54 E HA 0.398 4.748 4.350 0.000 0.000 0.263 54 E C -1.251 175.512 176.600 0.272 0.000 0.882 54 E CA -0.721 55.885 56.400 0.343 0.000 0.769 54 E CB 2.518 32.419 29.700 0.335 0.000 1.185 54 E HN 0.332 nan 8.360 nan 0.000 0.415 55 V N 3.169 123.215 119.914 0.220 0.000 2.472 55 V HA 0.343 4.463 4.120 0.000 0.000 0.290 55 V C -0.204 175.947 176.094 0.094 0.000 1.037 55 V CA -0.671 61.686 62.300 0.096 0.000 0.908 55 V CB 1.734 33.549 31.823 -0.012 0.000 0.985 55 V HN 0.420 nan 8.190 nan 0.000 0.454 56 V N 5.211 125.167 119.914 0.070 0.000 2.531 56 V HA 0.466 4.586 4.120 0.000 0.000 0.301 56 V C -0.372 175.724 176.094 0.002 0.000 1.034 56 V CA -0.640 61.715 62.300 0.092 0.000 0.865 56 V CB 2.075 34.013 31.823 0.191 0.000 0.995 56 V HN 0.696 nan 8.190 nan 0.000 0.424 57 V N 3.458 123.323 119.914 -0.081 0.000 2.398 57 V HA 0.676 4.796 4.120 0.000 0.000 0.286 57 V C -0.807 175.144 176.094 -0.239 0.000 1.026 57 V CA -0.151 62.016 62.300 -0.222 0.000 0.868 57 V CB 1.738 33.336 31.823 -0.374 0.000 0.982 57 V HN 0.914 nan 8.190 nan 0.000 0.443 58 D N 5.047 125.356 120.400 -0.152 0.000 2.464 58 D HA 0.325 4.965 4.640 0.000 0.000 0.243 58 D C 0.465 176.777 176.300 0.020 0.000 1.104 58 D CA -0.362 53.643 54.000 0.009 0.000 0.883 58 D CB 0.992 41.913 40.800 0.201 0.000 1.050 58 D HN 0.549 nan 8.370 nan 0.000 0.524 59 F N 1.875 121.966 119.950 0.235 0.000 2.325 59 F HA -0.117 4.410 4.527 0.000 0.000 0.299 59 F C 1.807 177.701 175.800 0.156 0.000 1.090 59 F CA 0.474 58.614 58.000 0.233 0.000 1.392 59 F CB -0.143 38.984 39.000 0.211 0.000 1.053 59 F HN 0.453 nan 8.300 nan 0.000 0.521 60 Y N 1.281 121.709 120.300 0.213 0.000 2.200 60 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 60 Y C 1.982 177.923 175.900 0.067 0.000 1.137 60 Y CA 1.646 59.824 58.100 0.130 0.000 1.163 60 Y CB -0.337 38.193 38.460 0.117 0.000 0.988 60 Y HN -0.123 nan 8.280 nan 0.000 0.518 61 K N 0.057 120.427 120.400 -0.051 0.000 2.361 61 K HA -0.057 4.263 4.320 0.000 0.000 0.196 61 K C 0.136 176.606 176.600 -0.218 0.000 1.039 61 K CA 0.635 56.827 56.287 -0.158 0.000 1.001 61 K CB 0.210 32.751 32.500 0.069 0.000 0.795 61 K HN 0.295 nan 8.250 nan 0.000 0.495 62 Q N 1.485 121.155 119.800 -0.216 0.000 2.457 62 Q HA -0.187 4.153 4.340 0.000 0.000 0.333 62 Q C -1.530 174.116 176.000 -0.591 0.000 1.448 62 Q CA 0.664 56.151 55.803 -0.528 0.000 0.891 62 Q CB -0.747 27.576 28.738 -0.692 0.000 1.142 62 Q HN 0.232 nan 8.270 nan 0.000 0.375 63 E N -0.063 119.971 120.200 -0.276 0.000 2.366 63 E HA 0.424 4.775 4.350 0.000 0.000 0.278 63 E C -1.000 175.393 176.600 -0.344 0.000 0.923 63 E CA -0.723 55.469 56.400 -0.348 0.000 0.761 63 E CB 2.303 31.612 29.700 -0.652 0.000 1.231 63 E HN 0.104 nan 8.360 nan 0.000 0.443 64 V N 2.875 122.567 119.914 -0.369 0.000 2.435 64 V HA 0.491 4.611 4.120 0.000 0.000 0.290 64 V C -0.642 175.068 176.094 -0.640 0.000 1.030 64 V CA -0.388 61.651 62.300 -0.436 0.000 0.881 64 V CB 0.412 32.029 31.823 -0.343 0.000 0.983 64 V HN 0.485 nan 8.190 nan 0.000 0.445 65 F N 2.087 122.001 119.950 -0.060 0.000 2.579 65 F HA 0.796 5.323 4.527 0.000 0.000 0.324 65 F C 0.353 176.142 175.800 -0.019 0.000 1.058 65 F CA -0.546 57.443 58.000 -0.018 0.000 0.944 65 F CB 2.393 41.404 39.000 0.018 0.000 1.245 65 F HN 0.511 nan 8.300 nan 0.000 0.477 66 S N 0.785 116.636 115.700 0.252 0.000 2.537 66 S HA 0.641 5.111 4.470 0.000 0.000 0.270 66 S C -1.995 172.745 174.600 0.233 0.000 1.142 66 S CA -0.776 57.535 58.200 0.185 0.000 0.870 66 S CB 1.905 65.156 63.200 0.085 0.000 1.112 66 S HN 0.704 nan 8.310 nan 0.000 0.466 67 Y N 1.334 121.695 120.300 0.102 0.000 2.442 67 Y HA 0.775 5.325 4.550 0.000 0.000 0.344 67 Y C -1.020 174.937 175.900 0.094 0.000 0.976 67 Y CA -0.504 57.649 58.100 0.088 0.000 1.040 67 Y CB 1.605 40.116 38.460 0.085 0.000 1.228 67 Y HN 1.246 nan 8.280 nan 0.000 0.451 68 A N 5.180 127.557 122.820 -0.739 0.000 2.422 68 A HA 0.742 5.062 4.320 0.000 0.000 0.302 68 A C -1.744 175.434 177.584 -0.677 0.000 1.041 68 A CA -0.676 51.018 52.037 -0.572 0.000 0.708 68 A CB 1.594 20.472 19.000 -0.203 0.000 1.257 68 A HN 0.767 nan 8.150 nan 0.000 0.414 69 N N -0.331 118.097 118.700 -0.454 0.000 2.708 69 N HA 0.743 5.483 4.740 0.000 0.000 0.257 69 N C -1.006 174.452 175.510 -0.088 0.000 1.373 69 N CA 0.284 53.189 53.050 -0.241 0.000 0.843 69 N CB 2.323 40.701 38.487 -0.182 0.000 1.503 69 N HN 0.893 nan 8.380 nan 0.000 0.504 70 T N -1.838 112.689 114.554 -0.045 0.000 2.908 70 T HA 0.764 5.114 4.350 0.000 0.000 0.290 70 T C 0.546 175.244 174.700 -0.004 0.000 1.034 70 T CA -0.839 61.248 62.100 -0.020 0.000 1.010 70 T CB 1.338 70.192 68.868 -0.023 0.000 1.068 70 T HN 0.444 nan 8.240 nan 0.000 0.481 71 G N 0.604 109.402 108.800 -0.004 0.000 2.606 71 G HA2 0.494 4.454 3.960 0.000 0.000 0.252 71 G HA3 0.494 4.454 3.960 0.000 0.000 0.252 71 G C -0.366 174.536 174.900 0.003 0.000 1.206 71 G CA -0.805 44.294 45.100 -0.001 0.000 0.861 71 G HN 0.779 nan 8.290 nan 0.000 0.561 72 I N 0.629 121.204 120.570 0.007 0.000 2.452 72 I HA 0.120 4.291 4.170 0.000 0.000 0.287 72 I C 0.749 176.884 176.117 0.029 0.000 1.079 72 I CA 0.498 61.809 61.300 0.018 0.000 1.387 72 I CB 1.125 39.135 38.000 0.016 0.000 1.404 72 I HN 0.228 nan 8.210 nan 0.000 0.522 73 T N 5.226 119.811 114.554 0.051 0.000 2.743 73 T HA 0.325 4.675 4.350 0.000 0.000 0.293 73 T C 0.033 174.828 174.700 0.157 0.000 0.945 73 T CA -0.428 61.732 62.100 0.100 0.000 1.030 73 T CB 0.351 69.276 68.868 0.095 0.000 0.912 73 T HN 0.505 nan 8.240 nan 0.000 0.483 74 T N 3.781 118.451 114.554 0.193 0.000 2.786 74 T HA 0.331 4.681 4.350 0.000 0.000 0.283 74 T C -0.253 174.596 174.700 0.248 0.000 0.992 74 T CA -0.691 61.520 62.100 0.183 0.000 0.954 74 T CB 1.378 70.315 68.868 0.115 0.000 0.934 74 T HN 0.581 nan 8.240 nan 0.000 0.440 75 E N 2.738 123.026 120.200 0.146 0.000 2.197 75 E HA 0.319 4.670 4.350 0.000 0.000 0.281 75 E C -0.646 175.916 176.600 -0.064 0.000 0.995 75 E CA -0.657 55.672 56.400 -0.119 0.000 0.808 75 E CB 0.831 30.449 29.700 -0.136 0.000 1.093 75 E HN 0.399 nan 8.360 nan 0.000 0.394 76 K N 4.194 124.518 120.400 -0.126 0.000 2.425 76 K HA 0.322 4.642 4.320 0.000 0.000 0.259 76 K C -1.615 174.865 176.600 -0.199 0.000 0.978 76 K CA -0.646 55.568 56.287 -0.122 0.000 0.883 76 K CB 1.337 33.719 32.500 -0.195 0.000 1.110 76 K HN 0.261 nan 8.250 nan 0.000 0.436 77 V N 6.445 126.275 119.914 -0.141 0.000 2.384 77 V HA 0.389 4.509 4.120 0.000 0.000 0.287 77 V C -0.014 176.017 176.094 -0.105 0.000 1.020 77 V CA -0.783 61.443 62.300 -0.123 0.000 0.850 77 V CB 1.361 33.135 31.823 -0.082 0.000 0.987 77 V HN 0.720 nan 8.190 nan 0.000 0.436 78 I N 3.711 124.215 120.570 -0.110 0.000 2.304 78 I HA 0.296 4.466 4.170 0.000 0.000 0.291 78 I C 0.720 176.799 176.117 -0.064 0.000 1.018 78 I CA 0.305 61.550 61.300 -0.092 0.000 1.260 78 I CB 1.526 39.463 38.000 -0.106 0.000 1.390 78 I HN 0.561 nan 8.210 nan 0.000 0.475 79 S N 7.212 122.882 115.700 -0.050 0.000 2.632 79 S HA 0.246 4.716 4.470 0.000 0.000 0.267 79 S C -1.471 173.109 174.600 -0.033 0.000 1.276 79 S CA -1.040 57.139 58.200 -0.036 0.000 0.998 79 S CB 1.199 64.382 63.200 -0.028 0.000 0.953 79 S HN 0.434 nan 8.310 nan 0.000 0.547 80 P HA -0.072 nan 4.420 nan 0.000 0.219 80 P C 0.579 177.866 177.300 -0.021 0.000 1.150 80 P CA 0.807 63.894 63.100 -0.023 0.000 0.814 80 P CB -0.092 31.597 31.700 -0.018 0.000 0.787 81 D N -1.266 119.123 120.400 -0.019 0.000 2.352 81 D HA 0.049 4.689 4.640 0.000 0.000 0.232 81 D C 1.434 177.721 176.300 -0.021 0.000 1.055 81 D CA 0.650 54.639 54.000 -0.017 0.000 0.891 81 D CB -1.100 39.692 40.800 -0.014 0.000 0.897 81 D HN 0.245 nan 8.370 nan 0.000 0.529 82 G N -0.028 108.756 108.800 -0.027 0.000 2.205 82 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 82 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 82 G C 0.420 175.300 174.900 -0.033 0.000 0.980 82 G CA 0.390 45.471 45.100 -0.031 0.000 0.632 82 G HN 0.725 nan 8.290 nan 0.000 0.533 83 S N -0.141 115.541 115.700 -0.029 0.000 2.572 83 S HA 0.544 5.015 4.470 0.000 0.000 0.279 83 S C 0.478 175.054 174.600 -0.040 0.000 1.341 83 S CA -0.057 58.126 58.200 -0.029 0.000 1.043 83 S CB 2.136 65.323 63.200 -0.021 0.000 0.887 83 S HN 1.816 nan 8.310 nan 0.000 0.516 84 V N -0.192 119.697 119.914 -0.042 0.000 2.547 84 V HA 0.741 4.861 4.120 0.000 0.000 0.299 84 V C -0.827 175.246 176.094 -0.036 0.000 1.040 84 V CA -0.916 61.352 62.300 -0.054 0.000 0.913 84 V CB 1.127 32.908 31.823 -0.069 0.000 0.992 84 V HN 0.830 nan 8.190 nan 0.000 0.449 85 N N 2.733 121.410 118.700 -0.038 0.000 2.480 85 N HA 0.450 5.190 4.740 0.000 0.000 0.289 85 N C -1.208 174.294 175.510 -0.014 0.000 1.073 85 N CA -0.614 52.425 53.050 -0.019 0.000 0.885 85 N CB 2.036 40.513 38.487 -0.016 0.000 1.421 85 N HN 0.762 nan 8.380 nan 0.000 0.503 86 K N 1.909 122.315 120.400 0.010 0.000 2.156 86 K HA 0.515 4.835 4.320 0.000 0.000 0.271 86 K C -0.260 176.362 176.600 0.037 0.000 0.995 86 K CA -0.548 55.760 56.287 0.035 0.000 0.890 86 K CB 1.936 34.481 32.500 0.075 0.000 1.073 86 K HN 0.272 nan 8.250 nan 0.000 0.454 87 R N 0.759 121.286 120.500 0.045 0.000 2.807 87 R HA 0.390 4.730 4.340 0.000 0.000 0.276 87 R C -0.650 175.696 176.300 0.076 0.000 0.979 87 R CA -0.627 55.505 56.100 0.052 0.000 0.928 87 R CB 2.276 32.606 30.300 0.049 0.000 1.191 87 R HN 0.829 nan 8.270 nan 0.000 0.471 88 T N -1.411 113.184 114.554 0.068 0.000 2.907 88 T HA 0.836 5.186 4.350 0.000 0.000 0.292 88 T C -0.110 174.630 174.700 0.067 0.000 1.043 88 T CA -0.810 61.335 62.100 0.075 0.000 1.003 88 T CB 2.361 71.264 68.868 0.059 0.000 1.084 88 T HN 0.692 nan 8.240 nan 0.000 0.483 89 G N 0.434 109.275 108.800 0.069 0.000 2.649 89 G HA2 0.636 4.596 3.960 0.000 0.000 0.290 89 G HA3 0.636 4.596 3.960 0.000 0.000 0.290 89 G C -2.014 172.910 174.900 0.040 0.000 1.426 89 G CA -1.012 44.118 45.100 0.051 0.000 0.794 89 G HN 0.810 nan 8.290 nan 0.000 0.483 90 K N 0.030 120.445 120.400 0.025 0.000 2.507 90 K HA 0.642 4.962 4.320 0.000 0.000 0.251 90 K C 0.089 176.692 176.600 0.005 0.000 0.943 90 K CA -0.602 55.694 56.287 0.015 0.000 0.794 90 K CB 1.917 34.425 32.500 0.013 0.000 1.188 90 K HN 0.853 nan 8.250 nan 0.000 0.428 91 A N 2.296 125.114 122.820 -0.003 0.000 2.483 91 A HA 0.100 4.420 4.320 0.000 0.000 0.238 91 A C 0.212 177.788 177.584 -0.014 0.000 1.070 91 A CA 0.165 52.195 52.037 -0.012 0.000 0.770 91 A CB 0.554 19.543 19.000 -0.020 0.000 1.008 91 A HN 0.691 nan 8.150 nan 0.000 0.497 92 S N 0.078 115.769 115.700 -0.015 0.000 2.558 92 S HA 0.196 4.666 4.470 0.000 0.000 0.288 92 S C 1.476 176.061 174.600 -0.026 0.000 1.318 92 S CA 0.312 58.501 58.200 -0.017 0.000 1.056 92 S CB 0.139 63.330 63.200 -0.015 0.000 0.853 92 S HN 1.174 nan 8.310 nan 0.000 0.505 93 T N 1.227 115.762 114.554 -0.031 0.000 3.107 93 T HA 0.221 4.571 4.350 0.000 0.000 0.249 93 T C 1.249 175.925 174.700 -0.039 0.000 1.096 93 T CA 0.119 62.192 62.100 -0.045 0.000 1.012 93 T CB -0.075 68.752 68.868 -0.067 0.000 0.977 93 T HN 0.752 nan 8.240 nan 0.000 0.527 94 E N 1.939 122.122 120.200 -0.027 0.000 2.209 94 E HA -0.136 4.214 4.350 0.000 0.000 0.196 94 E C 0.686 177.273 176.600 -0.022 0.000 0.993 94 E CA 0.823 57.211 56.400 -0.020 0.000 0.819 94 E CB 0.023 29.714 29.700 -0.014 0.000 0.745 94 E HN 0.500 nan 8.360 nan 0.000 0.477 95 N N 0.186 118.868 118.700 -0.030 0.000 2.321 95 N HA 0.160 4.900 4.740 0.000 0.000 0.242 95 N C -0.658 174.819 175.510 -0.054 0.000 1.141 95 N CA 0.146 53.175 53.050 -0.035 0.000 0.864 95 N CB 0.811 39.277 38.487 -0.036 0.000 1.100 95 N HN 0.101 nan 8.380 nan 0.000 0.510 96 I N 1.547 122.087 120.570 -0.050 0.000 2.359 96 I HA 0.281 4.451 4.170 0.000 0.000 0.284 96 I C -0.083 176.022 176.117 -0.020 0.000 1.018 96 I CA -0.851 60.416 61.300 -0.056 0.000 1.173 96 I CB 1.147 39.113 38.000 -0.056 0.000 1.326 96 I HN -0.214 nan 8.210 nan 0.000 0.462 97 V N 2.650 122.566 119.914 0.003 0.000 3.181 97 V HA 0.603 4.723 4.120 0.000 0.000 0.308 97 V C -1.095 175.040 176.094 0.069 0.000 1.214 97 V CA -0.892 61.425 62.300 0.028 0.000 1.053 97 V CB 2.009 33.842 31.823 0.017 0.000 1.069 97 V HN 0.768 nan 8.190 nan 0.000 0.441 98 C N 3.007 122.345 119.300 0.063 0.000 2.344 98 C HA 0.913 5.373 4.460 0.000 0.000 0.326 98 C C 0.243 175.273 174.990 0.067 0.000 1.201 98 C CA 0.816 59.884 59.018 0.084 0.000 1.410 98 C CB -0.253 27.492 27.740 0.008 0.000 2.070 98 C HN 1.450 nan 8.230 nan 0.000 0.445 99 T N 1.069 115.689 114.554 0.110 0.000 2.907 99 T HA 0.616 4.966 4.350 0.000 0.000 0.290 99 T C -0.410 174.354 174.700 0.107 0.000 1.066 99 T CA -0.268 61.882 62.100 0.082 0.000 1.012 99 T CB 1.424 70.325 68.868 0.056 0.000 1.184 99 T HN 0.683 nan 8.240 nan 0.000 0.522 100 D N 0.119 120.563 120.400 0.072 0.000 2.716 100 D HA -0.129 4.511 4.640 0.000 0.000 0.239 100 D C -0.587 175.762 176.300 0.083 0.000 1.125 100 D CA 0.332 54.369 54.000 0.062 0.000 0.681 100 D CB -1.193 39.632 40.800 0.041 0.000 1.070 100 D HN 0.632 nan 8.370 nan 0.000 0.432 101 I N 0.919 121.542 120.570 0.088 0.000 2.421 101 I HA 0.093 4.264 4.170 0.000 0.000 0.291 101 I C 0.635 176.796 176.117 0.074 0.000 1.089 101 I CA -0.047 61.303 61.300 0.083 0.000 1.354 101 I CB 1.042 39.079 38.000 0.062 0.000 1.413 101 I HN -0.212 nan 8.210 nan 0.000 0.513 102 V N 6.274 126.190 119.914 0.003 0.000 2.604 102 V HA 0.388 4.508 4.120 0.000 0.000 0.305 102 V C -0.905 175.155 176.094 -0.056 0.000 1.043 102 V CA -0.727 61.597 62.300 0.039 0.000 0.888 102 V CB 1.788 33.627 31.823 0.027 0.000 0.995 102 V HN 0.564 nan 8.190 nan 0.000 0.429 103 W N 3.826 125.151 121.300 0.041 0.000 2.573 103 W HA 0.644 5.304 4.660 0.000 0.000 0.326 103 W C 0.136 176.681 176.519 0.044 0.000 1.049 103 W CA -0.122 57.254 57.345 0.051 0.000 1.220 103 W CB 1.734 31.216 29.460 0.036 0.000 1.373 103 W HN 0.764 nan 8.180 nan 0.000 0.507 104 N N -1.096 117.766 118.700 0.269 0.000 3.167 104 N HA 0.325 5.065 4.740 0.000 0.000 0.323 104 N C 0.708 176.347 175.510 0.214 0.000 1.478 104 N CA -0.364 52.807 53.050 0.202 0.000 0.753 104 N CB 0.217 38.768 38.487 0.107 0.000 1.721 104 N HN 0.161 nan 8.380 nan 0.000 0.618 105 S N -2.508 113.271 115.700 0.131 0.000 2.465 105 S HA -0.029 4.441 4.470 0.000 0.000 0.241 105 S C 1.534 176.192 174.600 0.097 0.000 1.000 105 S CA 1.002 59.266 58.200 0.106 0.000 0.964 105 S CB -1.192 62.044 63.200 0.061 0.000 0.763 105 S HN 0.778 nan 8.310 nan 0.000 0.512 106 G N 0.033 108.886 108.800 0.089 0.000 2.662 106 G HA2 0.561 4.522 3.960 0.000 0.000 0.212 106 G HA3 0.561 4.522 3.960 0.000 0.000 0.212 106 G C 0.601 175.534 174.900 0.055 0.000 1.141 106 G CA 0.205 45.333 45.100 0.047 0.000 0.797 106 G HN 1.043 nan 8.290 nan 0.000 0.531 107 G N -1.641 107.239 108.800 0.132 0.000 2.398 107 G HA2 0.392 4.352 3.960 0.000 0.000 0.251 107 G HA3 0.392 4.352 3.960 0.000 0.000 0.251 107 G C -1.892 172.987 174.900 -0.034 0.000 1.277 107 G CA 0.245 45.444 45.100 0.164 0.000 0.927 107 G HN 0.822 nan 8.290 nan 0.000 0.477 108 V N 0.444 120.207 119.914 -0.252 0.000 2.841 108 V HA 0.758 4.878 4.120 0.000 0.000 0.310 108 V C -0.895 175.036 176.094 -0.272 0.000 1.090 108 V CA -0.486 61.449 62.300 -0.609 0.000 0.930 108 V CB 1.859 32.797 31.823 -1.474 0.000 1.014 108 V HN 0.864 nan 8.190 nan 0.000 0.425 109 Q N 4.536 124.204 119.800 -0.221 0.000 2.297 109 Q HA 0.825 5.165 4.340 0.000 0.000 0.268 109 Q C -1.410 174.569 176.000 -0.035 0.000 1.045 109 Q CA -0.479 55.211 55.803 -0.190 0.000 0.861 109 Q CB 2.801 31.440 28.738 -0.165 0.000 1.344 109 Q HN 0.745 nan 8.270 nan 0.000 0.452 110 F N -2.040 117.830 119.950 -0.133 0.000 2.900 110 F HA 0.590 5.117 4.527 0.000 0.000 0.321 110 F C -1.591 174.176 175.800 -0.055 0.000 1.160 110 F CA -1.235 56.710 58.000 -0.092 0.000 0.890 110 F CB 1.140 40.083 39.000 -0.096 0.000 1.334 110 F HN 0.427 nan 8.300 nan 0.000 0.459 114 A N 0.684 123.187 122.820 -0.529 0.000 2.427 114 A HA 0.923 5.243 4.320 0.000 0.000 0.298 114 A C -0.604 176.791 177.584 -0.315 0.000 1.036 114 A CA -0.535 51.192 52.037 -0.517 0.000 0.701 114 A CB 1.854 20.301 19.000 -0.922 0.000 1.250 114 A HN 1.600 nan 8.150 nan 0.000 0.412 115 S N 0.622 116.230 115.700 -0.152 0.000 2.720 115 S HA 0.728 5.198 4.470 0.000 0.000 0.278 115 S C -0.923 173.651 174.600 -0.044 0.000 1.172 115 S CA 0.299 58.459 58.200 -0.067 0.000 1.019 115 S CB 0.957 64.129 63.200 -0.046 0.000 1.049 115 S HN 2.156 nan 8.310 nan 0.000 0.483 116 A N 3.496 126.303 122.820 -0.021 0.000 2.381 116 A HA 0.777 5.097 4.320 0.000 0.000 0.299 116 A C -0.243 177.332 177.584 -0.015 0.000 1.049 116 A CA -0.601 51.423 52.037 -0.021 0.000 0.715 116 A CB 1.605 20.590 19.000 -0.024 0.000 1.222 116 A HN 0.671 nan 8.150 nan 0.000 0.428 117 S N 1.685 117.372 115.700 -0.021 0.000 2.584 117 S HA 0.216 4.686 4.470 0.000 0.000 0.273 117 S C 0.468 175.041 174.600 -0.044 0.000 1.311 117 S CA -0.569 57.615 58.200 -0.027 0.000 1.034 117 S CB 0.558 63.743 63.200 -0.025 0.000 0.939 117 S HN 0.756 nan 8.310 nan 0.000 0.513 118 N N 3.148 121.807 118.700 -0.070 0.000 2.431 118 N HA 0.091 4.831 4.740 0.000 0.000 0.265 118 N C -1.579 173.899 175.510 -0.054 0.000 1.184 118 N CA -1.724 51.264 53.050 -0.105 0.000 0.943 118 N CB 0.953 39.301 38.487 -0.231 0.000 1.080 118 N HN 0.263 nan 8.380 nan 0.000 0.477 119 P HA 0.000 nan 4.420 nan 0.000 0.236 119 P C 1.114 178.429 177.300 0.025 0.000 1.177 119 P CA 0.675 63.775 63.100 0.000 0.000 0.773 119 P CB 0.525 32.231 31.700 0.009 0.000 0.878 120 L N -1.450 119.810 121.223 0.061 0.000 2.477 120 L HA 0.186 4.526 4.340 0.000 0.000 0.220 120 L C 1.005 177.949 176.870 0.124 0.000 1.106 120 L CA 0.194 55.108 54.840 0.123 0.000 0.851 120 L CB -0.332 41.876 42.059 0.248 0.000 0.994 120 L HN -0.037 nan 8.230 nan 0.000 0.462 121 N N -0.892 117.846 118.700 0.064 0.000 2.407 121 N HA 0.267 5.008 4.740 0.000 0.000 0.277 121 N C 0.486 175.981 175.510 -0.026 0.000 0.995 121 N CA -0.322 52.763 53.050 0.057 0.000 0.903 121 N CB 2.092 40.599 38.487 0.034 0.000 1.218 121 N HN -0.230 nan 8.380 nan 0.000 0.487 122 V N 3.132 122.984 119.914 -0.104 0.000 2.575 122 V HA -0.073 4.047 4.120 0.000 0.000 0.242 122 V C 0.950 176.942 176.094 -0.170 0.000 1.045 122 V CA 0.914 63.095 62.300 -0.198 0.000 1.065 122 V CB -0.693 30.923 31.823 -0.346 0.000 0.717 122 V HN 0.712 nan 8.190 nan 0.000 0.467 123 Y N 1.280 121.592 120.300 0.020 0.000 2.716 123 Y HA 0.320 4.870 4.550 0.000 0.000 0.302 123 Y C 1.138 177.039 175.900 0.002 0.000 1.160 123 Y CA 0.225 58.334 58.100 0.013 0.000 1.362 123 Y CB -0.867 37.606 38.460 0.021 0.000 0.988 123 Y HN 0.235 nan 8.280 nan 0.000 0.546 124 A N -0.123 122.753 122.820 0.093 0.000 2.337 124 A HA 0.734 5.054 4.320 0.000 0.000 0.331 124 A C -2.398 175.198 177.584 0.019 0.000 1.137 124 A CA -1.592 50.471 52.037 0.043 0.000 0.807 124 A CB 0.733 19.732 19.000 -0.002 0.000 1.250 124 A HN -0.036 nan 8.150 nan 0.000 0.468 125 P HA 0.600 nan 4.420 nan 0.000 0.284 125 P C -2.706 174.609 177.300 0.024 0.000 1.287 125 P CA -1.324 61.790 63.100 0.023 0.000 0.824 125 P CB 0.468 32.188 31.700 0.034 0.000 1.180 126 P HA 0.198 nan 4.420 nan 0.000 0.285 126 P C -1.094 176.254 177.300 0.079 0.000 1.269 126 P CA -0.440 62.681 63.100 0.035 0.000 0.844 126 P CB 1.054 32.766 31.700 0.020 0.000 1.094 127 V N 1.691 121.660 119.914 0.091 0.000 2.465 127 V HA 0.365 4.485 4.120 0.000 0.000 0.279 127 V C -0.732 175.474 176.094 0.187 0.000 1.045 127 V CA -0.046 62.360 62.300 0.177 0.000 0.938 127 V CB 0.529 32.438 31.823 0.143 0.000 0.986 127 V HN 0.474 nan 8.190 nan 0.000 0.467 128 D N 5.209 125.774 120.400 0.275 0.000 2.619 128 D HA 0.514 5.154 4.640 0.000 0.000 0.241 128 D C -1.510 175.014 176.300 0.374 0.000 1.087 128 D CA 0.165 54.280 54.000 0.192 0.000 0.851 128 D CB 2.226 43.099 40.800 0.122 0.000 1.474 128 D HN 0.708 nan 8.370 nan 0.000 0.478 129 Y N -1.382 119.084 120.300 0.277 0.000 2.597 129 Y HA 0.652 5.202 4.550 0.000 0.000 0.340 129 Y C -1.481 174.518 175.900 0.165 0.000 1.097 129 Y CA -1.326 56.929 58.100 0.259 0.000 1.037 129 Y CB 1.257 39.986 38.460 0.449 0.000 1.305 129 Y HN 0.107 nan 8.280 nan 0.000 0.463 130 V N 3.818 123.940 119.914 0.347 0.000 2.623 130 V HA 0.650 4.770 4.120 0.000 0.000 0.304 130 V C -1.933 174.226 176.094 0.108 0.000 1.054 130 V CA -0.862 61.570 62.300 0.220 0.000 0.882 130 V CB 1.441 33.302 31.823 0.062 0.000 1.002 130 V HN 0.903 nan 8.190 nan 0.000 0.424 131 L N 5.909 127.202 121.223 0.116 0.000 2.296 131 L HA 0.615 4.955 4.340 0.000 0.000 0.286 131 L C -0.127 176.667 176.870 -0.126 0.000 1.023 131 L CA -0.609 54.172 54.840 -0.098 0.000 0.812 131 L CB 1.676 43.674 42.059 -0.102 0.000 1.223 131 L HN 0.640 nan 8.230 nan 0.000 0.421 132 N N 3.016 121.583 118.700 -0.221 0.000 2.414 132 N HA 0.301 5.041 4.740 0.000 0.000 0.256 132 N C -0.775 174.533 175.510 -0.337 0.000 1.029 132 N CA -0.038 52.862 53.050 -0.250 0.000 0.948 132 N CB 2.635 40.993 38.487 -0.214 0.000 1.102 132 N HN 0.341 nan 8.380 nan 0.000 0.496 133 V N 2.236 121.842 119.914 -0.514 0.000 2.604 133 V HA 0.545 4.665 4.120 0.000 0.000 0.305 133 V C -0.711 175.025 176.094 -0.596 0.000 1.043 133 V CA -0.750 61.210 62.300 -0.567 0.000 0.888 133 V CB 1.681 33.160 31.823 -0.575 0.000 0.995 133 V HN 0.771 nan 8.190 nan 0.000 0.429 134 C N 7.269 126.365 119.300 -0.339 0.000 2.322 134 C HA 0.819 5.279 4.460 0.000 0.000 0.324 134 C C -0.500 174.417 174.990 -0.121 0.000 1.249 134 C CA -0.255 58.623 59.018 -0.234 0.000 1.453 134 C CB 0.016 27.660 27.740 -0.161 0.000 2.145 134 C HN 0.903 nan 8.230 nan 0.000 0.466 135 V N 6.334 126.218 119.914 -0.051 0.000 2.427 135 V HA 0.505 4.626 4.120 0.000 0.000 0.286 135 V C -0.033 176.153 176.094 0.153 0.000 1.034 135 V CA -0.345 62.012 62.300 0.094 0.000 0.893 135 V CB 1.595 33.533 31.823 0.192 0.000 0.982 135 V HN 0.788 nan 8.190 nan 0.000 0.452 136 K N 2.582 123.059 120.400 0.128 0.000 2.123 136 K HA 0.454 4.774 4.320 0.000 0.000 0.259 136 K C 0.815 177.346 176.600 -0.116 0.000 0.960 136 K CA -0.593 55.715 56.287 0.034 0.000 0.872 136 K CB 1.310 33.803 32.500 -0.010 0.000 1.079 136 K HN 0.455 nan 8.250 nan 0.000 0.440 137 K N 0.656 120.857 120.400 -0.332 0.000 2.173 137 K HA -0.220 4.100 4.320 0.000 0.000 0.207 137 K C 0.430 176.732 176.600 -0.496 0.000 1.046 137 K CA 2.219 58.053 56.287 -0.756 0.000 0.929 137 K CB -0.018 32.222 32.500 -0.434 0.000 0.720 137 K HN 0.701 nan 8.250 nan 0.000 0.453 138 D N -2.177 118.087 120.400 -0.228 0.000 2.349 138 D HA 0.052 4.692 4.640 0.000 0.000 0.224 138 D C 1.005 177.268 176.300 -0.062 0.000 1.029 138 D CA 0.688 54.615 54.000 -0.123 0.000 0.879 138 D CB 0.540 41.298 40.800 -0.069 0.000 0.906 138 D HN 0.231 nan 8.370 nan 0.000 0.528 139 G N -0.278 108.500 108.800 -0.036 0.000 2.238 139 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 139 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 139 G C 0.458 175.401 174.900 0.073 0.000 0.996 139 G CA 0.087 45.222 45.100 0.059 0.000 0.632 139 G HN 0.766 nan 8.290 nan 0.000 0.503 140 S N 0.647 116.371 115.700 0.040 0.000 2.603 140 S HA 0.748 5.218 4.470 0.000 0.000 0.268 140 S C 0.235 174.864 174.600 0.049 0.000 1.317 140 S CA 0.055 58.279 58.200 0.040 0.000 1.012 140 S CB 1.781 64.991 63.200 0.017 0.000 0.926 140 S HN 1.592 nan 8.310 nan 0.000 0.539 141 I N -1.642 118.951 120.570 0.038 0.000 2.730 141 I HA 0.658 4.828 4.170 0.000 0.000 0.298 141 I C -1.605 174.506 176.117 -0.009 0.000 1.089 141 I CA -0.812 60.501 61.300 0.021 0.000 1.041 141 I CB 2.368 40.393 38.000 0.043 0.000 1.235 141 I HN 0.479 nan 8.210 nan 0.000 0.423 142 D N 4.869 125.240 120.400 -0.050 0.000 2.481 142 D HA 0.516 5.156 4.640 0.000 0.000 0.246 142 D C -1.387 174.838 176.300 -0.126 0.000 1.109 142 D CA -0.204 53.751 54.000 -0.074 0.000 0.845 142 D CB 2.434 43.186 40.800 -0.080 0.000 1.160 142 D HN 0.441 nan 8.370 nan 0.000 0.534 143 V N 4.892 124.732 119.914 -0.122 0.000 2.444 143 V HA 0.311 4.431 4.120 0.000 0.000 0.294 143 V C -0.324 175.584 176.094 -0.310 0.000 1.022 143 V CA -0.841 61.342 62.300 -0.194 0.000 0.850 143 V CB 1.647 33.407 31.823 -0.105 0.000 0.992 143 V HN 0.458 nan 8.190 nan 0.000 0.426 144 Q N 3.737 123.299 119.800 -0.397 0.000 2.348 144 Q HA 0.684 5.024 4.340 0.000 0.000 0.265 144 Q C -0.078 175.496 176.000 -0.711 0.000 0.998 144 Q CA -0.424 55.049 55.803 -0.550 0.000 0.831 144 Q CB 2.277 30.799 28.738 -0.359 0.000 1.251 144 Q HN 0.740 nan 8.270 nan 0.000 0.456 145 G N 1.643 109.658 108.800 -1.309 0.000 2.511 145 G HA2 0.658 4.619 3.960 0.000 0.000 0.318 145 G HA3 0.658 4.619 3.960 0.000 0.000 0.318 145 G C -0.959 173.530 174.900 -0.685 0.000 1.210 145 G CA -0.546 43.883 45.100 -1.118 0.000 0.969 145 G HN 0.515 nan 8.290 nan 0.000 0.484 146 E N -0.433 119.623 120.200 -0.240 0.000 2.308 146 E HA 0.431 4.781 4.350 0.000 0.000 0.275 146 E C -1.416 175.229 176.600 0.074 0.000 0.890 146 E CA -0.716 55.620 56.400 -0.106 0.000 0.754 146 E CB 2.422 32.063 29.700 -0.098 0.000 1.207 146 E HN 0.838 nan 8.360 nan 0.000 0.426 147 H N -1.178 117.854 119.070 -0.063 0.000 3.016 147 H HA 0.380 4.936 4.556 0.000 0.000 0.362 147 H C -1.021 174.201 175.328 -0.176 0.000 1.233 147 H CA -1.063 54.863 56.048 -0.202 0.000 1.124 147 H CB 0.921 30.225 29.762 -0.764 0.000 1.850 147 H HN 0.116 nan 8.280 nan 0.000 0.549 148 D N 0.525 120.945 120.400 0.033 0.000 2.378 148 D HA 0.111 4.751 4.640 0.000 0.000 0.238 148 D C 1.324 177.709 176.300 0.142 0.000 1.180 148 D CA 0.865 54.958 54.000 0.153 0.000 0.895 148 D CB 0.879 41.872 40.800 0.321 0.000 1.192 148 D HN 0.898 nan 8.370 nan 0.000 0.438 149 G N 0.327 109.275 108.800 0.247 0.000 3.061 149 G HA2 0.130 4.091 3.960 0.000 0.000 0.208 149 G HA3 0.130 4.091 3.960 0.000 0.000 0.208 149 G C -0.092 175.143 174.900 0.558 0.000 1.175 149 G CA 0.127 45.375 45.100 0.247 0.000 0.812 149 G HN 0.338 nan 8.290 nan 0.000 0.523 150 F N -0.641 119.543 119.950 0.390 0.000 2.672 150 F HA 0.491 5.018 4.527 0.000 0.000 0.311 150 F C -2.659 173.262 175.800 0.200 0.000 1.113 150 F CA -1.846 56.272 58.000 0.196 0.000 0.996 150 F CB 2.011 40.957 39.000 -0.090 0.000 1.286 150 F HN -0.110 nan 8.300 nan 0.000 0.441 151 P HA 0.209 nan 4.420 nan 0.000 0.320 151 P C -0.627 176.434 177.300 -0.397 0.000 1.421 151 P CA 0.184 62.380 63.100 -1.507 0.000 0.868 151 P CB 0.366 31.285 31.700 -1.301 0.000 2.140 152 C N -0.871 118.072 119.300 -0.594 0.000 2.370 152 C HA 0.598 5.058 4.460 0.000 0.000 0.354 152 C C -0.166 174.424 174.990 -0.667 0.000 1.218 152 C CA -0.038 58.677 59.018 -0.505 0.000 2.154 152 C CB -1.017 26.022 27.740 -1.168 0.000 2.391 152 C HN 0.226 nan 8.230 nan 0.000 0.540 153 F N 1.485 121.319 119.950 -0.193 0.000 2.529 153 F HA 0.502 5.029 4.527 0.000 0.000 0.320 153 F C 0.172 175.797 175.800 -0.292 0.000 1.118 153 F CA -0.460 57.355 58.000 -0.308 0.000 0.915 153 F CB 1.338 40.105 39.000 -0.389 0.000 1.161 153 F HN 0.635 nan 8.300 nan 0.000 0.445 154 E N 2.193 122.198 120.200 -0.325 0.000 2.293 154 E HA 0.696 5.047 4.350 0.000 0.000 0.270 154 E C -1.979 174.110 176.600 -0.851 0.000 0.879 154 E CA -0.863 55.298 56.400 -0.399 0.000 0.756 154 E CB 2.553 32.303 29.700 0.083 0.000 1.208 154 E HN 0.370 nan 8.360 nan 0.000 0.428 155 F N 1.366 121.081 119.950 -0.392 0.000 2.547 155 F HA 0.467 4.994 4.527 0.000 0.000 0.316 155 F C -1.033 174.508 175.800 -0.433 0.000 1.121 155 F CA -0.735 57.118 58.000 -0.244 0.000 0.911 155 F CB 1.456 40.405 39.000 -0.084 0.000 1.179 155 F HN 0.430 nan 8.300 nan 0.000 0.443 156 Y N 1.003 121.429 120.300 0.210 0.000 2.570 156 Y HA 0.534 5.084 4.550 0.000 0.000 0.345 156 Y C -0.351 175.712 175.900 0.271 0.000 1.014 156 Y CA -1.306 56.908 58.100 0.190 0.000 1.063 156 Y CB 2.200 40.708 38.460 0.079 0.000 1.272 156 Y HN 0.405 nan 8.280 nan 0.000 0.477 157 K N 1.971 122.627 120.400 0.427 0.000 2.207 157 K HA 0.486 4.806 4.320 0.000 0.000 0.255 157 K C -1.535 175.223 176.600 0.265 0.000 0.941 157 K CA -0.693 55.775 56.287 0.301 0.000 0.825 157 K CB 1.808 34.430 32.500 0.203 0.000 1.119 157 K HN 0.878 nan 8.250 nan 0.000 0.430 158 Q N 3.787 123.666 119.800 0.132 0.000 2.295 158 Q HA 0.278 4.618 4.340 0.000 0.000 0.259 158 Q C -1.962 173.992 176.000 -0.077 0.000 0.966 158 Q CA -0.741 55.019 55.803 -0.071 0.000 0.763 158 Q CB 2.072 30.569 28.738 -0.402 0.000 1.283 158 Q HN 0.510 nan 8.270 nan 0.000 0.445 159 V N 3.525 123.400 119.914 -0.065 0.000 2.547 159 V HA 0.418 4.538 4.120 0.000 0.000 0.299 159 V C -0.543 175.465 176.094 -0.142 0.000 1.040 159 V CA 0.061 62.319 62.300 -0.071 0.000 0.913 159 V CB 1.578 33.403 31.823 0.004 0.000 0.992 159 V HN 1.007 nan 8.190 nan 0.000 0.449 160 D N 5.307 125.553 120.400 -0.257 0.000 2.701 160 D HA -0.269 4.371 4.640 0.000 0.000 0.235 160 D C 0.281 176.409 176.300 -0.286 0.000 1.155 160 D CA 1.673 55.453 54.000 -0.367 0.000 0.649 160 D CB -1.226 39.505 40.800 -0.116 0.000 1.050 160 D HN 0.993 nan 8.370 nan 0.000 0.425 161 F N -3.554 116.363 119.950 -0.054 0.000 3.048 161 F HA -0.241 4.286 4.527 0.000 0.000 0.287 161 F C 1.732 177.468 175.800 -0.107 0.000 0.796 161 F CA 0.774 58.718 58.000 -0.092 0.000 1.111 161 F CB -1.804 37.159 39.000 -0.061 0.000 1.320 161 F HN 0.267 nan 8.300 nan 0.000 0.430 162 G N 0.367 109.163 108.800 -0.006 0.000 2.525 162 G HA2 0.464 4.424 3.960 0.000 0.000 0.276 162 G HA3 0.464 4.424 3.960 0.000 0.000 0.276 162 G C -1.807 173.042 174.900 -0.084 0.000 1.388 162 G CA -0.566 44.523 45.100 -0.020 0.000 1.050 162 G HN 0.163 nan 8.290 nan 0.000 0.520 163 P HA 0.112 nan 4.420 nan 0.000 0.271 163 P C -1.013 176.248 177.300 -0.065 0.000 1.238 163 P CA -0.059 63.036 63.100 -0.007 0.000 0.794 163 P CB 0.471 32.205 31.700 0.057 0.000 0.959 164 F N 0.221 120.175 119.950 0.007 0.000 2.411 164 F HA 0.230 4.758 4.527 0.000 0.000 0.350 164 F C 1.273 177.114 175.800 0.067 0.000 1.114 164 F CA 0.087 58.083 58.000 -0.007 0.000 1.135 164 F CB 0.664 39.549 39.000 -0.191 0.000 1.120 164 F HN 0.217 nan 8.300 nan 0.000 0.495 165 E N 2.265 122.659 120.200 0.324 0.000 2.248 165 E HA 0.271 4.621 4.350 0.000 0.000 0.272 165 E C -0.706 176.094 176.600 0.333 0.000 1.008 165 E CA -1.115 55.441 56.400 0.259 0.000 0.856 165 E CB 1.425 31.225 29.700 0.168 0.000 1.120 165 E HN 0.365 nan 8.360 nan 0.000 0.397 166 K N 2.383 122.920 120.400 0.229 0.000 2.234 166 K HA 0.202 4.522 4.320 0.000 0.000 0.282 166 K C 0.132 176.742 176.600 0.017 0.000 1.039 166 K CA -0.067 56.270 56.287 0.084 0.000 0.928 166 K CB 0.540 33.039 32.500 -0.002 0.000 1.039 166 K HN 0.543 nan 8.250 nan 0.000 0.470 167 I N 3.334 123.885 120.570 -0.032 0.000 2.512 167 I HA 0.062 4.232 4.170 0.000 0.000 0.247 167 I C -0.212 175.925 176.117 0.034 0.000 1.094 167 I CA 0.090 61.421 61.300 0.050 0.000 1.427 167 I CB 0.301 38.372 38.000 0.118 0.000 1.149 167 I HN 0.597 nan 8.210 nan 0.000 0.438 168 Y N 0.476 120.637 120.300 -0.232 0.000 2.521 168 Y HA 0.354 4.904 4.550 0.000 0.000 0.326 168 Y C -1.040 174.666 175.900 -0.324 0.000 1.176 168 Y CA -1.118 56.769 58.100 -0.355 0.000 1.079 168 Y CB 1.257 39.240 38.460 -0.796 0.000 1.341 168 Y HN -0.004 nan 8.280 nan 0.000 0.456 169 T N 1.674 115.612 114.554 -1.027 0.000 2.900 169 T HA 0.534 4.884 4.350 0.000 0.000 0.295 169 T C -1.793 172.299 174.700 -1.013 0.000 1.044 169 T CA -0.662 60.887 62.100 -0.917 0.000 0.995 169 T CB 1.690 69.903 68.868 -1.091 0.000 1.072 169 T HN 0.913 nan 8.240 nan 0.000 0.473 170 H N 0.672 119.407 119.070 -0.559 0.000 2.589 170 H HA 0.637 5.193 4.556 0.000 0.000 0.351 170 H C -1.754 173.602 175.328 0.046 0.000 1.074 170 H CA -0.516 55.370 56.048 -0.270 0.000 1.203 170 H CB 1.846 31.537 29.762 -0.119 0.000 1.558 170 H HN 0.660 nan 8.280 nan 0.000 0.522 171 D N 5.105 125.166 120.400 -0.565 0.000 2.454 171 D HA 0.027 4.667 4.640 0.000 0.000 0.247 171 D C 0.596 176.565 176.300 -0.550 0.000 1.129 171 D CA -0.825 52.969 54.000 -0.343 0.000 0.877 171 D CB 0.030 40.797 40.800 -0.056 0.000 1.082 171 D HN 0.536 nan 8.370 nan 0.000 0.537 172 F N 3.771 123.459 119.950 -0.436 0.000 2.269 172 F HA -0.080 4.447 4.527 0.000 0.000 0.301 172 F C 1.857 177.649 175.800 -0.013 0.000 1.082 172 F CA 0.756 58.673 58.000 -0.138 0.000 1.360 172 F CB -0.475 38.617 39.000 0.154 0.000 1.041 172 F HN 0.257 nan 8.300 nan 0.000 0.512 173 R N -0.024 119.982 120.500 -0.824 0.000 2.276 173 R HA 0.008 4.348 4.340 0.000 0.000 0.203 173 R C 1.163 177.352 176.300 -0.185 0.000 1.017 173 R CA 0.853 56.688 56.100 -0.441 0.000 1.010 173 R CB -0.570 29.392 30.300 -0.562 0.000 0.900 173 R HN 0.259 nan 8.270 nan 0.000 0.469 174 E N 1.594 121.690 120.200 -0.173 0.000 2.021 174 E HA -0.078 4.272 4.350 0.000 0.000 0.189 174 E C 1.919 178.524 176.600 0.009 0.000 0.980 174 E CA 2.171 58.528 56.400 -0.071 0.000 0.803 174 E CB -0.408 29.247 29.700 -0.076 0.000 0.766 174 E HN 0.476 nan 8.360 nan 0.000 0.449 175 T N -2.307 112.274 114.554 0.044 0.000 3.148 175 T HA 0.243 4.593 4.350 0.000 0.000 0.253 175 T C 1.154 175.986 174.700 0.219 0.000 1.134 175 T CA 0.536 62.741 62.100 0.174 0.000 1.051 175 T CB -0.211 68.840 68.868 0.305 0.000 0.959 175 T HN 0.262 nan 8.240 nan 0.000 0.525 176 G N 1.321 110.231 108.800 0.182 0.000 2.324 176 G HA2 -0.165 3.795 3.960 0.000 0.000 0.292 176 G HA3 -0.165 3.795 3.960 0.000 0.000 0.292 176 G C -0.497 174.555 174.900 0.253 0.000 1.079 176 G CA 0.044 45.260 45.100 0.193 0.000 1.026 176 G HN 0.590 nan 8.290 nan 0.000 0.506 177 D N -1.231 119.387 120.400 0.363 0.000 2.592 177 D HA 0.808 5.448 4.640 0.000 0.000 0.259 177 D C 0.366 176.838 176.300 0.288 0.000 1.144 177 D CA 0.254 54.468 54.000 0.357 0.000 1.080 177 D CB 2.087 43.177 40.800 0.484 0.000 1.225 177 D HN 0.233 nan 8.370 nan 0.000 0.619 178 T N -1.868 112.741 114.554 0.093 0.000 2.812 178 T HA 0.467 4.818 4.350 0.000 0.000 0.294 178 T C -0.006 174.254 174.700 -0.733 0.000 1.159 178 T CA -0.154 61.817 62.100 -0.213 0.000 1.008 178 T CB 1.409 70.211 68.868 -0.110 0.000 1.289 178 T HN 0.226 nan 8.240 nan 0.000 0.514 179 A N 0.626 122.791 122.820 -1.092 0.000 2.248 179 A HA 0.374 4.694 4.320 0.000 0.000 0.210 179 A C 2.166 179.486 177.584 -0.439 0.000 1.174 179 A CA 1.648 52.974 52.037 -1.185 0.000 0.750 179 A CB -0.984 17.526 19.000 -0.817 0.000 0.780 179 A HN 1.011 nan 8.150 nan 0.000 0.478 180 A N -0.325 122.332 122.820 -0.272 0.000 2.016 180 A HA 0.321 4.641 4.320 0.000 0.000 0.217 180 A C 2.287 179.855 177.584 -0.028 0.000 1.162 180 A CA 1.288 53.262 52.037 -0.105 0.000 0.662 180 A CB -0.608 18.356 19.000 -0.061 0.000 0.812 180 A HN 0.951 nan 8.150 nan 0.000 0.450 181 A N -0.640 122.184 122.820 0.007 0.000 2.121 181 A HA 0.086 4.406 4.320 0.000 0.000 0.218 181 A C 1.793 179.472 177.584 0.158 0.000 1.154 181 A CA 1.092 53.205 52.037 0.126 0.000 0.679 181 A CB -0.421 18.722 19.000 0.239 0.000 0.795 181 A HN 0.360 nan 8.150 nan 0.000 0.458 182 L N -0.538 120.767 121.223 0.137 0.000 2.127 182 L HA -0.047 4.293 4.340 0.000 0.000 0.211 182 L C 1.641 178.573 176.870 0.104 0.000 1.089 182 L CA 1.141 56.076 54.840 0.159 0.000 0.757 182 L CB -1.260 40.871 42.059 0.120 0.000 0.899 182 L HN 0.370 nan 8.230 nan 0.000 0.434 183 G N -3.143 105.696 108.800 0.065 0.000 2.511 183 G HA2 0.502 4.462 3.960 0.000 0.000 0.316 183 G HA3 0.502 4.462 3.960 0.000 0.000 0.316 183 G C 0.486 175.413 174.900 0.045 0.000 1.210 183 G CA 0.027 45.155 45.100 0.047 0.000 0.969 183 G HN 0.550 nan 8.290 nan 0.000 0.492 184 G N 0.369 109.189 108.800 0.033 0.000 2.536 184 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 184 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 184 G C 0.315 175.230 174.900 0.025 0.000 1.152 184 G CA 0.374 45.488 45.100 0.024 0.000 0.970 184 G HN 0.886 nan 8.290 nan 0.000 0.549 188 Y N 1.576 121.678 120.300 -0.331 0.000 2.457 188 Y HA 0.541 5.091 4.550 0.000 0.000 0.343 188 Y C 0.139 175.814 175.900 -0.375 0.000 0.994 188 Y CA -0.665 57.200 58.100 -0.393 0.000 1.031 188 Y CB 2.390 40.412 38.460 -0.730 0.000 1.246 188 Y HN -0.009 nan 8.280 nan 0.000 0.449 189 S N 2.658 118.314 115.700 -0.072 0.000 2.634 189 S HA 0.929 5.399 4.470 0.000 0.000 0.296 189 S C -1.198 173.405 174.600 0.005 0.000 1.104 189 S CA -0.797 57.337 58.200 -0.110 0.000 0.920 189 S CB 2.276 65.373 63.200 -0.171 0.000 1.111 189 S HN 0.597 nan 8.310 nan 0.000 0.493 190 F N -2.246 117.557 119.950 -0.246 0.000 2.693 190 F HA 0.829 5.356 4.527 0.000 0.000 0.309 190 F C -1.108 174.546 175.800 -0.243 0.000 1.129 190 F CA -0.701 57.140 58.000 -0.264 0.000 0.948 190 F CB 1.432 40.088 39.000 -0.574 0.000 1.315 190 F HN 0.572 nan 8.300 nan 0.000 0.447 191 T N 2.481 117.012 114.554 -0.039 0.000 2.881 191 T HA 0.520 4.870 4.350 0.000 0.000 0.290 191 T C -1.431 173.326 174.700 0.095 0.000 1.000 191 T CA -0.674 61.374 62.100 -0.087 0.000 0.978 191 T CB 1.347 70.153 68.868 -0.102 0.000 0.997 191 T HN 0.621 nan 8.240 nan 0.000 0.443 192 K N 2.899 123.349 120.400 0.083 0.000 2.498 192 K HA 0.531 4.851 4.320 0.000 0.000 0.254 192 K C -1.033 175.590 176.600 0.039 0.000 0.933 192 K CA -0.750 55.597 56.287 0.101 0.000 0.806 192 K CB 2.321 34.922 32.500 0.168 0.000 1.301 192 K HN 0.581 nan 8.250 nan 0.000 0.432 193 R N 2.663 123.182 120.500 0.033 0.000 2.562 193 R HA 0.631 4.971 4.340 0.000 0.000 0.298 193 R C -0.591 175.730 176.300 0.034 0.000 0.961 193 R CA -0.816 55.297 56.100 0.020 0.000 0.881 193 R CB 0.933 31.236 30.300 0.007 0.000 1.159 193 R HN 0.356 nan 8.270 nan 0.000 0.450 194 L N 0.000 121.245 121.223 0.037 0.000 2.949 194 L HA 0.000 4.340 4.340 0.000 0.000 0.249 194 L CA 0.000 54.865 54.840 0.043 0.000 0.813 194 L CB 0.000 42.092 42.059 0.055 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502