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 3l2y_1_N DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 2 T N 0.690 115.248 114.554 0.007 0.000 2.867 2 T HA 0.400 4.750 4.350 -0.000 0.000 0.282 2 T C -0.602 174.062 174.700 -0.060 0.000 1.000 2 T CA -0.644 61.456 62.100 0.000 0.000 1.042 2 T CB 1.080 70.005 68.868 0.095 0.000 0.973 2 T HN 0.339 nan 8.240 nan 0.000 0.465 3 D N 2.940 123.293 120.400 -0.079 0.000 2.393 3 D HA 0.138 4.778 4.640 -0.000 0.000 0.232 3 D C 0.607 176.786 176.300 -0.201 0.000 1.192 3 D CA -0.478 53.451 54.000 -0.118 0.000 0.882 3 D CB 0.592 41.352 40.800 -0.066 0.000 1.038 3 D HN 0.241 nan 8.370 nan 0.000 0.499 4 M N 1.478 120.824 119.600 -0.422 0.000 2.563 4 M HA 0.053 4.533 4.480 -0.000 0.000 0.231 4 M C 0.534 176.673 176.300 -0.268 0.000 1.136 4 M CA -0.034 54.879 55.300 -0.647 0.000 1.026 4 M CB -0.949 30.628 32.600 -1.705 0.000 1.597 4 M HN 0.139 nan 8.290 nan 0.000 0.495 5 S N 1.742 117.406 115.700 -0.060 0.000 2.626 5 S HA -0.026 4.444 4.470 -0.000 0.000 0.303 5 S C 1.251 175.925 174.600 0.124 0.000 1.256 5 S CA 0.513 58.797 58.200 0.139 0.000 1.069 5 S CB 0.141 63.380 63.200 0.066 0.000 0.807 5 S HN 0.515 nan 8.310 nan 0.000 0.500 6 R N 1.007 121.624 120.500 0.196 0.000 3.892 6 R HA -0.151 4.189 4.340 -0.000 0.000 0.441 6 R C -0.989 175.328 176.300 0.029 0.000 1.052 6 R CA 1.634 57.781 56.100 0.079 0.000 1.190 6 R CB -2.014 28.299 30.300 0.022 0.000 1.808 6 R HN 0.704 nan 8.270 nan 0.000 0.538 7 K N -0.735 119.736 120.400 0.119 0.000 2.340 7 K HA 0.861 5.181 4.320 -0.000 0.000 0.244 7 K C -0.921 175.767 176.600 0.147 0.000 0.973 7 K CA -0.445 55.859 56.287 0.028 0.000 0.828 7 K CB 2.157 34.613 32.500 -0.073 0.000 1.226 7 K HN 0.173 nan 8.250 nan 0.000 0.437 8 A N 1.328 124.142 122.820 -0.009 0.000 2.498 8 A HA 0.702 5.022 4.320 -0.000 0.000 0.298 8 A C -1.512 176.057 177.584 -0.025 0.000 1.075 8 A CA -0.713 51.366 52.037 0.070 0.000 0.714 8 A CB 0.560 19.554 19.000 -0.011 0.000 1.299 8 A HN 0.492 nan 8.150 nan 0.000 0.407 9 F N 0.798 120.911 119.950 0.271 0.000 2.412 9 F HA 0.483 5.010 4.527 0.000 0.000 0.348 9 F C 0.367 176.183 175.800 0.028 0.000 1.102 9 F CA -0.336 57.700 58.000 0.060 0.000 1.196 9 F CB 1.516 40.547 39.000 0.053 0.000 1.144 9 F HN 0.207 nan 8.300 nan 0.000 0.541 10 V N 4.641 124.593 119.914 0.063 0.000 2.409 10 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 10 V C -0.697 175.321 176.094 -0.128 0.000 1.020 10 V CA -0.899 61.453 62.300 0.088 0.000 0.848 10 V CB 1.225 33.138 31.823 0.150 0.000 0.990 10 V HN 0.468 nan 8.190 nan 0.000 0.430 11 F N 5.743 125.800 119.950 0.179 0.000 2.307 11 F HA 0.410 4.937 4.527 -0.000 0.000 0.369 11 F C -1.714 174.151 175.800 0.108 0.000 1.076 11 F CA -2.027 56.046 58.000 0.123 0.000 1.149 11 F CB 1.355 40.396 39.000 0.069 0.000 1.410 11 F HN 0.374 nan 8.300 nan 0.000 0.481 12 P HA -0.092 nan 4.420 nan 0.000 0.219 12 P C -0.471 176.901 177.300 0.121 0.000 1.150 12 P CA 1.226 64.425 63.100 0.163 0.000 0.814 12 P CB 0.217 32.017 31.700 0.167 0.000 0.787 13 K N -1.126 119.357 120.400 0.138 0.000 2.480 13 K HA 0.416 4.736 4.320 -0.000 0.000 0.258 13 K C -0.670 175.986 176.600 0.093 0.000 0.990 13 K CA -1.090 55.253 56.287 0.093 0.000 0.857 13 K CB 1.529 34.075 32.500 0.077 0.000 1.384 13 K HN -0.275 nan 8.250 nan 0.000 0.446 14 E N 1.342 121.579 120.200 0.062 0.000 2.465 14 E HA 0.036 4.386 4.350 -0.000 0.000 0.260 14 E C -0.855 175.785 176.600 0.066 0.000 0.980 14 E CA 0.301 56.733 56.400 0.053 0.000 0.927 14 E CB 0.486 30.211 29.700 0.041 0.000 0.934 14 E HN 0.668 nan 8.360 nan 0.000 0.459 15 S N 2.672 118.412 115.700 0.067 0.000 2.643 15 S HA 0.234 4.704 4.470 -0.000 0.000 0.270 15 S C -0.401 174.247 174.600 0.080 0.000 1.166 15 S CA -0.719 57.528 58.200 0.079 0.000 0.815 15 S CB 1.525 64.782 63.200 0.095 0.000 1.139 15 S HN 0.516 nan 8.310 nan 0.000 0.472 16 D N -0.918 119.545 120.400 0.105 0.000 2.474 16 D HA 0.333 4.973 4.640 -0.000 0.000 0.213 16 D C 0.864 177.295 176.300 0.219 0.000 1.120 16 D CA 0.631 54.717 54.000 0.144 0.000 0.836 16 D CB 0.722 41.599 40.800 0.128 0.000 1.019 16 D HN 0.593 nan 8.370 nan 0.000 0.507 17 T N -1.743 112.922 114.554 0.185 0.000 2.993 17 T HA 0.199 4.549 4.350 -0.000 0.000 0.260 17 T C 0.351 175.197 174.700 0.243 0.000 0.939 17 T CA -0.225 62.023 62.100 0.247 0.000 0.886 17 T CB 0.711 69.675 68.868 0.160 0.000 1.209 17 T HN -0.161 nan 8.240 nan 0.000 0.518 18 S N 2.693 118.494 115.700 0.168 0.000 2.475 18 S HA 0.687 5.157 4.470 -0.000 0.000 0.281 18 S C -0.887 173.865 174.600 0.252 0.000 1.198 18 S CA -0.739 57.549 58.200 0.148 0.000 1.063 18 S CB 0.232 63.534 63.200 0.171 0.000 0.972 18 S HN 0.575 nan 8.310 nan 0.000 0.486 19 Y N -0.644 119.678 120.300 0.036 0.000 2.741 19 Y HA 0.702 5.252 4.550 -0.000 0.000 0.339 19 Y C -1.866 174.024 175.900 -0.018 0.000 1.226 19 Y CA -1.419 56.689 58.100 0.013 0.000 1.072 19 Y CB 0.498 38.762 38.460 -0.327 0.000 1.331 19 Y HN 0.278 nan 8.280 nan 0.000 0.453 20 V N 1.767 121.740 119.914 0.098 0.000 2.604 20 V HA 0.621 4.741 4.120 -0.000 0.000 0.305 20 V C -0.572 175.579 176.094 0.094 0.000 1.043 20 V CA -0.656 61.578 62.300 -0.109 0.000 0.888 20 V CB 1.690 33.250 31.823 -0.438 0.000 0.995 20 V HN 0.817 nan 8.190 nan 0.000 0.429 21 S N 4.455 120.208 115.700 0.088 0.000 2.433 21 S HA 0.689 5.159 4.470 -0.000 0.000 0.310 21 S C -0.861 173.810 174.600 0.119 0.000 1.097 21 S CA -0.503 57.770 58.200 0.122 0.000 1.103 21 S CB 0.493 63.779 63.200 0.145 0.000 0.992 21 S HN 0.436 nan 8.310 nan 0.000 0.469 22 L N 5.561 126.848 121.223 0.107 0.000 2.289 22 L HA 0.555 4.895 4.340 -0.000 0.000 0.285 22 L C 0.002 176.934 176.870 0.104 0.000 1.049 22 L CA -0.151 54.787 54.840 0.163 0.000 0.804 22 L CB 1.316 43.502 42.059 0.212 0.000 1.195 22 L HN 0.534 nan 8.230 nan 0.000 0.428 23 K N 3.282 123.753 120.400 0.119 0.000 2.265 23 K HA 0.722 5.042 4.320 -0.000 0.000 0.267 23 K C -0.634 176.024 176.600 0.096 0.000 0.994 23 K CA -0.382 55.953 56.287 0.080 0.000 0.860 23 K CB 1.846 34.384 32.500 0.063 0.000 1.099 23 K HN 0.596 nan 8.250 nan 0.000 0.448 24 A N 4.028 126.901 122.820 0.089 0.000 2.288 24 A HA 0.523 4.843 4.320 -0.000 0.000 0.320 24 A C -1.945 175.694 177.584 0.093 0.000 1.217 24 A CA -1.364 50.739 52.037 0.109 0.000 0.840 24 A CB 0.593 19.680 19.000 0.145 0.000 1.179 24 A HN 0.379 nan 8.150 nan 0.000 0.504 25 P HA 0.101 nan 4.420 nan 0.000 0.259 25 P C -0.144 177.209 177.300 0.088 0.000 1.480 25 P CA -0.232 62.915 63.100 0.078 0.000 0.842 25 P CB -0.237 31.505 31.700 0.070 0.000 1.513 26 L N 0.296 121.582 121.223 0.105 0.000 2.456 26 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 26 L C 1.514 178.447 176.870 0.106 0.000 1.189 26 L CA 1.090 56.003 54.840 0.122 0.000 0.846 26 L CB 0.226 42.380 42.059 0.158 0.000 1.111 26 L HN -0.037 nan 8.230 nan 0.000 0.475 27 T N 2.580 117.198 114.554 0.106 0.000 3.238 27 T HA 0.178 4.528 4.350 -0.000 0.000 0.242 27 T C 0.546 175.304 174.700 0.097 0.000 0.980 27 T CA -0.116 62.038 62.100 0.090 0.000 1.235 27 T CB 0.169 69.082 68.868 0.075 0.000 1.069 27 T HN 0.377 nan 8.240 nan 0.000 0.407 28 K N 2.941 123.406 120.400 0.107 0.000 2.401 28 K HA 0.294 4.614 4.320 -0.000 0.000 0.278 28 K C -2.501 174.180 176.600 0.134 0.000 1.018 28 K CA -1.619 54.734 56.287 0.110 0.000 0.981 28 K CB 0.692 33.261 32.500 0.116 0.000 0.933 28 K HN 0.340 nan 8.250 nan 0.000 0.477 29 P HA 0.030 nan 4.420 nan 0.000 0.269 29 P C -0.500 176.913 177.300 0.189 0.000 1.215 29 P CA -0.402 62.784 63.100 0.144 0.000 0.780 29 P CB 0.400 32.162 31.700 0.102 0.000 0.898 30 L N 3.284 124.655 121.223 0.246 0.000 2.276 30 L HA 0.226 4.566 4.340 -0.000 0.000 0.286 30 L C 1.388 178.513 176.870 0.425 0.000 1.061 30 L CA 0.619 55.661 54.840 0.336 0.000 0.807 30 L CB 0.376 42.666 42.059 0.386 0.000 1.177 30 L HN 0.337 nan 8.230 nan 0.000 0.429 31 K N 2.333 122.940 120.400 0.345 0.000 2.358 31 K HA 0.589 4.909 4.320 -0.000 0.000 0.200 31 K C -0.283 176.369 176.600 0.086 0.000 1.030 31 K CA 0.051 56.493 56.287 0.258 0.000 1.097 31 K CB 0.859 33.435 32.500 0.127 0.000 0.862 31 K HN 0.675 nan 8.250 nan 0.000 0.534 32 A N 1.108 124.101 122.820 0.289 0.000 2.590 32 A HA 0.612 4.932 4.320 -0.000 0.000 0.294 32 A C -1.697 176.146 177.584 0.432 0.000 1.046 32 A CA -0.905 51.229 52.037 0.161 0.000 0.684 32 A CB 0.770 19.783 19.000 0.021 0.000 1.279 32 A HN 0.178 nan 8.150 nan 0.000 0.415 33 F N -1.524 118.604 119.950 0.296 0.000 2.741 33 F HA 0.879 5.406 4.527 0.000 0.000 0.311 33 F C -0.757 175.104 175.800 0.102 0.000 1.149 33 F CA -0.620 57.502 58.000 0.203 0.000 0.930 33 F CB 1.247 40.379 39.000 0.220 0.000 1.312 33 F HN 0.531 nan 8.300 nan 0.000 0.450 34 T N 1.793 116.529 114.554 0.304 0.000 2.916 34 T HA 0.694 5.044 4.350 -0.000 0.000 0.298 34 T C -1.532 173.358 174.700 0.317 0.000 1.031 34 T CA -0.696 61.475 62.100 0.118 0.000 0.993 34 T CB 1.987 70.686 68.868 -0.282 0.000 1.045 34 T HN 0.649 nan 8.240 nan 0.000 0.454 35 V N 1.980 121.976 119.914 0.136 0.000 2.588 35 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 35 V C -0.500 175.494 176.094 -0.167 0.000 1.042 35 V CA -0.686 61.589 62.300 -0.042 0.000 0.877 35 V CB 1.679 33.294 31.823 -0.347 0.000 0.996 35 V HN 1.083 nan 8.190 nan 0.000 0.425 36 c N 5.846 124.384 118.600 -0.104 0.000 2.634 36 c HA 0.986 5.556 4.570 -0.000 0.000 0.313 36 c C -0.539 173.392 174.090 -0.266 0.000 1.198 36 c CA -0.724 55.459 56.329 -0.244 0.000 1.605 36 c CB 1.077 43.530 42.510 -0.094 0.000 2.196 36 c HN 0.910 nan 8.230 nan 0.000 0.486 37 L N 0.197 121.149 121.223 -0.452 0.000 2.947 37 L HA 0.617 4.957 4.340 -0.000 0.000 0.267 37 L C -1.204 175.401 176.870 -0.441 0.000 1.004 37 L CA -0.533 54.116 54.840 -0.317 0.000 0.937 37 L CB 0.928 42.909 42.059 -0.129 0.000 1.496 37 L HN 0.691 nan 8.230 nan 0.000 0.409 38 H N 0.334 119.188 119.070 -0.359 0.000 2.492 38 H HA 0.873 5.429 4.556 -0.000 0.000 0.345 38 H C -1.269 173.808 175.328 -0.418 0.000 1.136 38 H CA 0.132 55.785 56.048 -0.659 0.000 1.202 38 H CB 1.765 30.636 29.762 -1.485 0.000 1.524 38 H HN 0.708 nan 8.280 nan 0.000 0.506 39 F N 1.259 121.025 119.950 -0.307 0.000 2.662 39 F HA 0.518 5.045 4.527 0.000 0.000 0.312 39 F C -2.368 173.537 175.800 0.175 0.000 1.113 39 F CA -1.147 56.855 58.000 0.004 0.000 0.951 39 F CB 1.447 40.515 39.000 0.113 0.000 1.344 39 F HN 0.413 nan 8.300 nan 0.000 0.462 40 Y N 1.559 122.020 120.300 0.268 0.000 2.307 40 Y HA 0.618 5.168 4.550 0.000 0.000 0.323 40 Y C -1.246 174.755 175.900 0.170 0.000 1.100 40 Y CA -1.034 57.152 58.100 0.143 0.000 1.140 40 Y CB 1.399 40.051 38.460 0.320 0.000 1.159 40 Y HN 1.091 nan 8.280 nan 0.000 0.436 41 T N 3.709 118.344 114.554 0.136 0.000 2.868 41 T HA 0.419 4.769 4.350 -0.000 0.000 0.306 41 T C -0.280 174.312 174.700 -0.179 0.000 1.224 41 T CA -0.447 61.567 62.100 -0.145 0.000 1.012 41 T CB 1.560 70.249 68.868 -0.298 0.000 1.221 41 T HN 0.692 nan 8.240 nan 0.000 0.499 42 E N 1.887 121.960 120.200 -0.210 0.000 2.501 42 E HA 0.138 4.488 4.350 -0.000 0.000 0.200 42 E C 1.014 177.543 176.600 -0.119 0.000 1.016 42 E CA -0.109 56.210 56.400 -0.136 0.000 0.921 42 E CB 0.296 29.928 29.700 -0.113 0.000 1.034 42 E HN 0.308 nan 8.360 nan 0.000 0.468 43 L N 0.570 121.673 121.223 -0.200 0.000 2.291 43 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 43 L C 2.052 178.946 176.870 0.040 0.000 1.120 43 L CA 1.341 56.109 54.840 -0.119 0.000 0.799 43 L CB -0.508 41.396 42.059 -0.259 0.000 0.925 43 L HN 0.019 nan 8.230 nan 0.000 0.446 44 S N -0.544 115.139 115.700 -0.028 0.000 2.402 44 S HA -0.215 4.255 4.470 -0.000 0.000 0.233 44 S C 2.117 176.827 174.600 0.182 0.000 1.030 44 S CA 1.476 59.650 58.200 -0.044 0.000 1.003 44 S CB -0.423 62.502 63.200 -0.459 0.000 0.813 44 S HN 0.699 nan 8.310 nan 0.000 0.477 45 S N 1.278 117.037 115.700 0.098 0.000 2.436 45 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 45 S C 1.901 176.572 174.600 0.118 0.000 1.014 45 S CA 1.310 59.577 58.200 0.110 0.000 0.950 45 S CB -0.663 62.575 63.200 0.063 0.000 0.784 45 S HN 0.714 nan 8.310 nan 0.000 0.504 46 T N -0.474 114.148 114.554 0.113 0.000 3.000 46 T HA 0.375 4.725 4.350 -0.000 0.000 0.248 46 T C 0.518 175.293 174.700 0.125 0.000 1.034 46 T CA -0.044 62.116 62.100 0.099 0.000 1.060 46 T CB -0.039 68.868 68.868 0.065 0.000 0.983 46 T HN 0.772 nan 8.240 nan 0.000 0.482 47 R N -0.833 119.774 120.500 0.178 0.000 2.764 47 R HA 0.642 4.982 4.340 -0.000 0.000 0.276 47 R C -0.299 176.177 176.300 0.292 0.000 1.021 47 R CA -0.882 55.335 56.100 0.195 0.000 0.870 47 R CB 0.228 30.617 30.300 0.149 0.000 1.293 47 R HN 0.087 nan 8.270 nan 0.000 0.469 48 G N -0.428 108.511 108.800 0.232 0.000 2.528 48 G HA2 0.588 4.548 3.960 -0.000 0.000 0.289 48 G HA3 0.588 4.548 3.960 -0.000 0.000 0.289 48 G C -1.291 173.638 174.900 0.049 0.000 1.192 48 G CA -0.463 44.715 45.100 0.131 0.000 0.921 48 G HN 0.714 nan 8.290 nan 0.000 0.512 49 Y N -2.112 117.852 120.300 -0.560 0.000 2.641 49 Y HA 0.671 5.221 4.550 -0.000 0.000 0.333 49 Y C -0.377 174.968 175.900 -0.926 0.000 1.174 49 Y CA -1.443 56.334 58.100 -0.537 0.000 1.057 49 Y CB 1.038 39.342 38.460 -0.260 0.000 1.322 49 Y HN 0.631 nan 8.280 nan 0.000 0.457 50 S N 1.489 117.074 115.700 -0.192 0.000 2.499 50 S HA 0.518 4.988 4.470 -0.000 0.000 0.279 50 S C 0.122 174.730 174.600 0.015 0.000 1.219 50 S CA -0.519 57.685 58.200 0.007 0.000 1.062 50 S CB 0.312 63.636 63.200 0.207 0.000 0.978 50 S HN 0.735 nan 8.310 nan 0.000 0.489 51 I N 3.197 123.788 120.570 0.036 0.000 2.810 51 I HA 0.344 4.514 4.170 -0.000 0.000 0.262 51 I C -0.088 176.133 176.117 0.173 0.000 1.131 51 I CA 0.306 61.604 61.300 -0.003 0.000 1.453 51 I CB 0.258 38.178 38.000 -0.133 0.000 1.161 51 I HN 0.630 nan 8.210 nan 0.000 0.444 52 F N 0.565 120.555 119.950 0.068 0.000 2.787 52 F HA 0.444 4.971 4.527 0.000 0.000 0.340 52 F C -0.621 175.249 175.800 0.116 0.000 1.232 52 F CA -0.614 57.443 58.000 0.096 0.000 1.051 52 F CB 1.501 40.571 39.000 0.116 0.000 1.330 52 F HN -0.359 nan 8.300 nan 0.000 0.522 53 S N 5.941 121.477 115.700 -0.273 0.000 2.456 53 S HA 0.493 4.963 4.470 -0.000 0.000 0.316 53 S C -1.829 172.599 174.600 -0.286 0.000 1.089 53 S CA -0.295 57.805 58.200 -0.166 0.000 1.101 53 S CB 0.565 63.714 63.200 -0.086 0.000 0.995 53 S HN 0.601 nan 8.310 nan 0.000 0.468 54 Y N 4.325 124.465 120.300 -0.267 0.000 2.338 54 Y HA 0.659 5.209 4.550 0.000 0.000 0.328 54 Y C -0.382 175.445 175.900 -0.121 0.000 0.965 54 Y CA -0.551 57.413 58.100 -0.227 0.000 1.208 54 Y CB 0.880 39.266 38.460 -0.124 0.000 1.132 54 Y HN 0.801 nan 8.280 nan 0.000 0.469 55 A N 4.033 126.741 122.820 -0.187 0.000 2.356 55 A HA 0.859 5.179 4.320 -0.000 0.000 0.323 55 A C -0.587 177.009 177.584 0.020 0.000 1.119 55 A CA -0.585 51.416 52.037 -0.060 0.000 0.790 55 A CB 1.405 20.346 19.000 -0.099 0.000 1.273 55 A HN 0.636 nan 8.150 nan 0.000 0.452 56 T N 0.634 115.309 114.554 0.201 0.000 2.942 56 T HA 0.311 4.661 4.350 -0.000 0.000 0.289 56 T C 1.016 175.897 174.700 0.302 0.000 1.044 56 T CA -0.737 61.535 62.100 0.287 0.000 1.023 56 T CB 1.368 70.340 68.868 0.173 0.000 1.123 56 T HN 0.604 nan 8.240 nan 0.000 0.512 57 K N 1.089 121.497 120.400 0.014 0.000 2.152 57 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 57 K C 1.872 178.457 176.600 -0.024 0.000 1.048 57 K CA 1.301 57.492 56.287 -0.160 0.000 0.933 57 K CB 0.038 32.322 32.500 -0.360 0.000 0.721 57 K HN 0.412 nan 8.250 nan 0.000 0.447 58 R N 0.205 120.712 120.500 0.011 0.000 2.189 58 R HA 0.019 4.359 4.340 -0.000 0.000 0.203 58 R C 0.628 176.958 176.300 0.049 0.000 1.012 58 R CA 0.313 56.427 56.100 0.024 0.000 1.015 58 R CB 0.257 30.574 30.300 0.029 0.000 0.938 58 R HN 0.012 nan 8.270 nan 0.000 0.472 59 Q N 0.774 120.620 119.800 0.077 0.000 2.269 59 Q HA 0.038 4.378 4.340 -0.000 0.000 0.263 59 Q C -0.511 175.529 176.000 0.067 0.000 0.983 59 Q CA -0.416 55.428 55.803 0.067 0.000 0.777 59 Q CB 1.512 30.302 28.738 0.087 0.000 1.273 59 Q HN 0.095 nan 8.270 nan 0.000 0.440 60 D N 2.274 122.693 120.400 0.031 0.000 2.269 60 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 60 D C -0.400 175.901 176.300 0.002 0.000 0.963 60 D CA 0.616 54.626 54.000 0.016 0.000 0.864 60 D CB 0.258 41.052 40.800 -0.009 0.000 0.936 60 D HN 0.381 nan 8.370 nan 0.000 0.505 61 N N 0.639 119.330 118.700 -0.014 0.000 2.806 61 N HA 0.083 4.823 4.740 -0.000 0.000 0.315 61 N C 0.582 176.062 175.510 -0.050 0.000 1.738 61 N CA -0.197 52.828 53.050 -0.040 0.000 0.993 61 N CB 1.244 39.676 38.487 -0.091 0.000 1.324 61 N HN 0.136 nan 8.380 nan 0.000 0.493 62 E N 0.771 120.993 120.200 0.036 0.000 2.047 62 E HA 0.124 4.474 4.350 -0.000 0.000 0.191 62 E C -0.219 176.314 176.600 -0.110 0.000 0.987 62 E CA 1.232 57.661 56.400 0.049 0.000 0.799 62 E CB 0.305 30.166 29.700 0.269 0.000 0.752 62 E HN 0.390 nan 8.360 nan 0.000 0.449 63 I N 0.984 121.515 120.570 -0.064 0.000 2.478 63 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 63 I C -1.449 174.686 176.117 0.031 0.000 1.042 63 I CA -1.037 60.150 61.300 -0.189 0.000 1.067 63 I CB 2.067 39.808 38.000 -0.432 0.000 1.233 63 I HN -0.021 nan 8.210 nan 0.000 0.431 64 L N 8.319 129.527 121.223 -0.024 0.000 2.441 64 L HA 0.609 4.949 4.340 -0.000 0.000 0.270 64 L C -1.189 175.833 176.870 0.254 0.000 0.973 64 L CA -0.087 54.831 54.840 0.129 0.000 0.842 64 L CB 1.516 43.600 42.059 0.041 0.000 1.239 64 L HN 0.415 nan 8.230 nan 0.000 0.406 65 I N 5.366 126.195 120.570 0.431 0.000 2.321 65 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 65 I C -0.972 175.410 176.117 0.440 0.000 0.998 65 I CA -0.336 61.275 61.300 0.517 0.000 1.227 65 I CB 1.179 39.472 38.000 0.488 0.000 1.368 65 I HN 0.555 nan 8.210 nan 0.000 0.466 66 F N 6.671 126.759 119.950 0.229 0.000 2.619 66 F HA 0.419 4.946 4.527 -0.000 0.000 0.308 66 F C -1.554 174.266 175.800 0.034 0.000 1.097 66 F CA -0.740 57.306 58.000 0.077 0.000 0.953 66 F CB 2.249 41.263 39.000 0.024 0.000 1.287 66 F HN 0.451 nan 8.300 nan 0.000 0.446 67 W N 6.418 127.183 121.300 -0.893 0.000 2.314 67 W HA 0.523 5.183 4.660 -0.000 0.000 0.310 67 W C -1.178 174.959 176.519 -0.637 0.000 1.075 67 W CA -0.700 56.155 57.345 -0.816 0.000 1.253 67 W CB 1.658 30.270 29.460 -1.413 0.000 1.238 67 W HN 0.667 nan 8.180 nan 0.000 0.440 68 S N 5.355 120.687 115.700 -0.612 0.000 2.462 68 S HA 0.301 4.771 4.470 -0.000 0.000 0.294 68 S C -0.269 174.026 174.600 -0.507 0.000 1.144 68 S CA -0.783 57.263 58.200 -0.256 0.000 1.088 68 S CB 2.098 65.281 63.200 -0.028 0.000 1.009 68 S HN 0.559 nan 8.310 nan 0.000 0.484 69 K N 1.553 121.874 120.400 -0.132 0.000 2.489 69 K HA -0.044 4.276 4.320 -0.000 0.000 0.278 69 K C -0.417 176.139 176.600 -0.074 0.000 1.000 69 K CA 0.627 56.919 56.287 0.009 0.000 1.012 69 K CB -0.035 32.531 32.500 0.111 0.000 0.903 69 K HN 0.779 nan 8.250 nan 0.000 0.485 70 D N 1.992 122.394 120.400 0.002 0.000 3.039 70 D HA -0.237 4.403 4.640 -0.000 0.000 0.222 70 D C 0.491 176.715 176.300 -0.126 0.000 1.179 70 D CA 1.453 55.443 54.000 -0.017 0.000 0.880 70 D CB -0.906 39.898 40.800 0.006 0.000 1.115 70 D HN 0.565 nan 8.370 nan 0.000 0.416 71 I N -1.863 118.524 120.570 -0.305 0.000 3.669 71 I HA 0.427 4.597 4.170 -0.000 0.000 0.255 71 I C 1.546 177.359 176.117 -0.507 0.000 1.144 71 I CA 0.571 61.669 61.300 -0.336 0.000 1.447 71 I CB 0.571 38.386 38.000 -0.307 0.000 1.622 71 I HN 0.225 nan 8.210 nan 0.000 0.435 72 G N -0.130 108.067 108.800 -1.006 0.000 2.291 72 G HA2 0.021 3.981 3.960 -0.000 0.000 0.249 72 G HA3 0.021 3.981 3.960 -0.000 0.000 0.249 72 G C -1.732 172.481 174.900 -1.145 0.000 1.340 72 G CA -0.850 43.492 45.100 -1.264 0.000 1.017 72 G HN -0.033 nan 8.290 nan 0.000 0.470 73 Y N 1.228 121.315 120.300 -0.356 0.000 2.377 73 Y HA 0.550 5.100 4.550 -0.000 0.000 0.330 73 Y C 1.100 176.925 175.900 -0.125 0.000 1.108 73 Y CA 0.530 58.538 58.100 -0.154 0.000 1.308 73 Y CB 1.681 39.989 38.460 -0.254 0.000 1.216 73 Y HN 0.623 nan 8.280 nan 0.000 0.518 74 S N 4.791 120.587 115.700 0.161 0.000 2.454 74 S HA 0.610 5.080 4.470 -0.000 0.000 0.306 74 S C -1.362 173.448 174.600 0.350 0.000 1.100 74 S CA -0.581 57.720 58.200 0.169 0.000 1.087 74 S CB 0.384 63.649 63.200 0.107 0.000 1.019 74 S HN 0.460 nan 8.310 nan 0.000 0.480 75 F N 3.507 123.553 119.950 0.161 0.000 2.493 75 F HA 0.637 5.164 4.527 0.000 0.000 0.329 75 F C -0.495 175.382 175.800 0.127 0.000 1.126 75 F CA -0.230 57.918 58.000 0.246 0.000 0.937 75 F CB 1.992 41.237 39.000 0.409 0.000 1.146 75 F HN 0.616 nan 8.300 nan 0.000 0.442 76 T N 5.726 120.028 114.554 -0.421 0.000 2.848 76 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 76 T C -1.180 173.155 174.700 -0.609 0.000 0.995 76 T CA -0.621 61.233 62.100 -0.409 0.000 0.970 76 T CB 1.634 70.364 68.868 -0.229 0.000 0.976 76 T HN 0.339 nan 8.240 nan 0.000 0.441 77 V N 2.054 121.633 119.914 -0.558 0.000 2.531 77 V HA 0.669 4.789 4.120 -0.000 0.000 0.301 77 V C 0.969 176.702 176.094 -0.602 0.000 1.034 77 V CA -0.451 61.483 62.300 -0.609 0.000 0.865 77 V CB 1.385 32.721 31.823 -0.812 0.000 0.995 77 V HN 1.217 nan 8.190 nan 0.000 0.424 78 G N 3.475 111.943 108.800 -0.554 0.000 2.341 78 G HA2 0.044 4.004 3.960 -0.000 0.000 0.292 78 G HA3 0.044 4.004 3.960 -0.000 0.000 0.292 78 G C 1.252 175.932 174.900 -0.366 0.000 1.021 78 G CA 1.059 45.801 45.100 -0.596 0.000 0.905 78 G HN 2.338 nan 8.290 nan 0.000 0.508 79 G N -2.166 106.483 108.800 -0.252 0.000 2.253 79 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.251 79 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.251 79 G C 0.606 175.394 174.900 -0.186 0.000 0.998 79 G CA 0.761 45.754 45.100 -0.179 0.000 0.621 79 G HN 1.740 nan 8.290 nan 0.000 0.524 80 S N 0.853 116.413 115.700 -0.233 0.000 2.513 80 S HA 0.532 5.002 4.470 -0.000 0.000 0.276 80 S C -0.058 174.439 174.600 -0.172 0.000 1.254 80 S CA -0.268 57.823 58.200 -0.180 0.000 1.053 80 S CB 1.839 64.939 63.200 -0.168 0.000 0.958 80 S HN 0.511 nan 8.310 nan 0.000 0.491 81 E N 3.231 123.354 120.200 -0.128 0.000 2.183 81 E HA 0.607 4.957 4.350 -0.000 0.000 0.271 81 E C -0.871 175.683 176.600 -0.078 0.000 0.919 81 E CA -0.715 55.621 56.400 -0.107 0.000 0.781 81 E CB 0.835 30.466 29.700 -0.116 0.000 1.140 81 E HN 0.687 nan 8.360 nan 0.000 0.402 82 I N 0.362 120.907 120.570 -0.042 0.000 2.892 82 I HA 0.501 4.671 4.170 -0.000 0.000 0.306 82 I C -1.421 174.602 176.117 -0.157 0.000 1.078 82 I CA -1.328 59.906 61.300 -0.111 0.000 1.032 82 I CB 1.396 39.315 38.000 -0.134 0.000 1.229 82 I HN 0.313 nan 8.210 nan 0.000 0.435 83 L N 3.197 124.244 121.223 -0.293 0.000 2.331 83 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 83 L C -1.033 175.506 176.870 -0.552 0.000 1.022 83 L CA -0.037 54.629 54.840 -0.290 0.000 0.812 83 L CB 1.319 43.249 42.059 -0.216 0.000 1.257 83 L HN 0.432 nan 8.230 nan 0.000 0.435 84 F N 0.861 120.689 119.950 -0.203 0.000 2.443 84 F HA 0.378 4.905 4.527 -0.000 0.000 0.369 84 F C 0.501 176.214 175.800 -0.145 0.000 1.090 84 F CA -0.884 56.991 58.000 -0.208 0.000 1.129 84 F CB 0.861 39.612 39.000 -0.415 0.000 1.367 84 F HN 0.400 nan 8.300 nan 0.000 0.465 85 E N 1.432 121.620 120.200 -0.020 0.000 2.481 85 E HA 0.260 4.610 4.350 -0.000 0.000 0.263 85 E C -0.723 175.892 176.600 0.024 0.000 0.992 85 E CA 0.418 56.786 56.400 -0.053 0.000 0.938 85 E CB 0.714 30.383 29.700 -0.052 0.000 0.933 85 E HN 0.264 nan 8.360 nan 0.000 0.453 86 V N 5.648 125.553 119.914 -0.014 0.000 2.498 86 V HA 0.300 4.420 4.120 -0.000 0.000 0.283 86 V C -2.290 173.866 176.094 0.104 0.000 1.015 86 V CA -1.460 60.904 62.300 0.107 0.000 0.867 86 V CB 1.469 33.444 31.823 0.254 0.000 1.025 86 V HN 0.629 nan 8.190 nan 0.000 0.441 87 P HA 0.477 nan 4.420 nan 0.000 0.282 87 P C -0.106 177.256 177.300 0.104 0.000 1.259 87 P CA -0.430 62.718 63.100 0.080 0.000 0.826 87 P CB 0.523 32.252 31.700 0.048 0.000 1.064 88 E N -0.904 119.354 120.200 0.097 0.000 2.246 88 E HA -0.182 4.168 4.350 -0.000 0.000 0.211 88 E C -0.840 175.823 176.600 0.105 0.000 1.278 88 E CA -0.095 56.357 56.400 0.087 0.000 0.694 88 E CB -2.062 27.676 29.700 0.064 0.000 1.166 88 E HN 0.115 nan 8.360 nan 0.000 0.370 89 V N 1.281 121.275 119.914 0.134 0.000 2.872 89 V HA 0.271 4.391 4.120 -0.000 0.000 0.307 89 V C 0.579 176.713 176.094 0.066 0.000 1.072 89 V CA 1.144 63.513 62.300 0.115 0.000 1.148 89 V CB 1.578 33.459 31.823 0.097 0.000 0.954 89 V HN 0.589 nan 8.190 nan 0.000 0.490 90 T N 4.393 118.977 114.554 0.050 0.000 2.918 90 T HA 0.373 4.723 4.350 -0.000 0.000 0.286 90 T C -0.587 174.133 174.700 0.034 0.000 1.026 90 T CA -0.263 61.861 62.100 0.040 0.000 1.031 90 T CB 1.518 70.408 68.868 0.036 0.000 1.046 90 T HN 0.871 nan 8.240 nan 0.000 0.479 91 V N 4.371 124.317 119.914 0.054 0.000 2.326 91 V HA 0.719 4.839 4.120 -0.000 0.000 0.249 91 V C -0.123 176.041 176.094 0.116 0.000 1.114 91 V CA 0.567 62.931 62.300 0.106 0.000 1.028 91 V CB -1.127 30.760 31.823 0.107 0.000 1.170 91 V HN 1.106 nan 8.190 nan 0.000 0.494 92 A N 6.798 129.655 122.820 0.062 0.000 2.586 92 A HA 0.815 5.135 4.320 -0.000 0.000 0.291 92 A C -3.228 174.091 177.584 -0.442 0.000 1.062 92 A CA -1.255 50.653 52.037 -0.215 0.000 0.666 92 A CB 1.351 20.273 19.000 -0.130 0.000 1.281 92 A HN 0.549 nan 8.150 nan 0.000 0.421 93 P HA 0.351 nan 4.420 nan 0.000 0.267 93 P C -0.717 176.394 177.300 -0.315 0.000 1.200 93 P CA 0.092 62.885 63.100 -0.511 0.000 0.772 93 P CB 0.581 32.141 31.700 -0.234 0.000 0.855 94 V N 3.118 122.750 119.914 -0.471 0.000 2.680 94 V HA 0.318 4.438 4.120 -0.000 0.000 0.309 94 V C -0.167 175.657 176.094 -0.449 0.000 1.052 94 V CA -0.525 61.517 62.300 -0.430 0.000 0.908 94 V CB 1.764 33.241 31.823 -0.577 0.000 1.001 94 V HN 0.626 nan 8.190 nan 0.000 0.431 95 H N 5.533 124.338 119.070 -0.441 0.000 2.466 95 H HA 0.684 5.240 4.556 0.000 0.000 0.338 95 H C -1.113 173.979 175.328 -0.393 0.000 1.091 95 H CA -0.497 55.179 56.048 -0.620 0.000 1.207 95 H CB 1.870 31.212 29.762 -0.700 0.000 1.466 95 H HN 0.757 nan 8.280 nan 0.000 0.493 96 I N 2.023 122.084 120.570 -0.848 0.000 2.730 96 I HA 0.487 4.657 4.170 -0.000 0.000 0.298 96 I C -1.236 174.399 176.117 -0.803 0.000 1.089 96 I CA -0.773 60.108 61.300 -0.698 0.000 1.041 96 I CB 2.046 39.684 38.000 -0.604 0.000 1.235 96 I HN 0.393 nan 8.210 nan 0.000 0.423 97 c N 2.930 121.138 118.600 -0.654 0.000 2.563 97 c HA 0.848 5.418 4.570 -0.000 0.000 0.314 97 c C 0.125 173.836 174.090 -0.631 0.000 1.199 97 c CA -0.123 55.868 56.329 -0.562 0.000 1.564 97 c CB 1.858 44.053 42.510 -0.525 0.000 2.173 97 c HN 0.898 nan 8.230 nan 0.000 0.485 98 T N 1.714 115.951 114.554 -0.529 0.000 2.933 98 T HA 0.783 5.133 4.350 -0.000 0.000 0.305 98 T C -0.830 173.680 174.700 -0.316 0.000 1.092 98 T CA -0.174 61.587 62.100 -0.566 0.000 1.008 98 T CB 1.230 69.661 68.868 -0.728 0.000 1.102 98 T HN 1.012 nan 8.240 nan 0.000 0.469 99 S N 3.183 118.694 115.700 -0.314 0.000 2.588 99 S HA 0.850 5.320 4.470 -0.000 0.000 0.275 99 S C -1.779 172.705 174.600 -0.193 0.000 1.130 99 S CA -0.932 57.100 58.200 -0.280 0.000 0.855 99 S CB 1.811 64.868 63.200 -0.238 0.000 1.116 99 S HN 0.950 nan 8.310 nan 0.000 0.472 100 W N 1.310 122.256 121.300 -0.591 0.000 3.256 100 W HA 0.645 5.305 4.660 0.000 0.000 0.324 100 W C -1.853 174.511 176.519 -0.260 0.000 1.196 100 W CA -0.342 56.791 57.345 -0.355 0.000 1.206 100 W CB 1.328 30.579 29.460 -0.348 0.000 1.385 100 W HN 0.958 nan 8.180 nan 0.000 0.522 101 E N 3.865 123.459 120.200 -1.010 0.000 2.218 101 E HA 0.238 4.588 4.350 -0.000 0.000 0.263 101 E C 0.147 175.964 176.600 -1.304 0.000 0.879 101 E CA -0.113 55.706 56.400 -0.970 0.000 0.762 101 E CB 2.419 31.859 29.700 -0.433 0.000 1.166 101 E HN 0.462 nan 8.360 nan 0.000 0.415 102 S N 3.533 118.415 115.700 -1.363 0.000 2.356 102 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 102 S C 1.888 176.323 174.600 -0.276 0.000 1.032 102 S CA 1.876 59.655 58.200 -0.702 0.000 1.005 102 S CB -0.211 62.847 63.200 -0.236 0.000 0.867 102 S HN 0.639 nan 8.310 nan 0.000 0.449 103 A N 0.783 123.462 122.820 -0.235 0.000 1.958 103 A HA -0.127 4.193 4.320 -0.000 0.000 0.221 103 A C 2.405 179.932 177.584 -0.096 0.000 1.178 103 A CA 2.673 54.640 52.037 -0.117 0.000 0.642 103 A CB -0.857 18.084 19.000 -0.099 0.000 0.816 103 A HN 0.894 nan 8.150 nan 0.000 0.453 104 S N -4.119 111.496 115.700 -0.142 0.000 2.554 104 S HA 0.434 4.904 4.470 -0.000 0.000 0.227 104 S C 1.465 176.028 174.600 -0.062 0.000 1.050 104 S CA 1.108 59.256 58.200 -0.086 0.000 0.927 104 S CB 0.233 63.381 63.200 -0.086 0.000 0.859 104 S HN 2.007 nan 8.310 nan 0.000 0.494 105 G N 1.540 110.269 108.800 -0.119 0.000 2.179 105 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 105 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 105 G C 0.001 174.926 174.900 0.042 0.000 0.977 105 G CA 0.193 45.299 45.100 0.010 0.000 0.641 105 G HN 0.591 nan 8.290 nan 0.000 0.533 106 I N 1.514 122.054 120.570 -0.051 0.000 2.452 106 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 106 I C 1.023 177.176 176.117 0.061 0.000 1.079 106 I CA -0.399 60.908 61.300 0.012 0.000 1.387 106 I CB 1.165 39.149 38.000 -0.026 0.000 1.404 106 I HN 0.191 nan 8.210 nan 0.000 0.522 107 V N 3.602 123.621 119.914 0.174 0.000 2.581 107 V HA 0.598 4.718 4.120 -0.000 0.000 0.303 107 V C -0.443 175.726 176.094 0.125 0.000 1.041 107 V CA -0.550 61.874 62.300 0.207 0.000 0.907 107 V CB 1.807 33.879 31.823 0.414 0.000 0.994 107 V HN 0.732 nan 8.190 nan 0.000 0.442 108 E N 3.132 123.337 120.200 0.008 0.000 2.227 108 E HA 0.597 4.947 4.350 -0.000 0.000 0.268 108 E C -1.884 174.609 176.600 -0.179 0.000 0.907 108 E CA -0.480 55.903 56.400 -0.028 0.000 0.786 108 E CB 2.923 32.695 29.700 0.121 0.000 1.191 108 E HN 0.739 nan 8.360 nan 0.000 0.411 109 F N 2.192 121.804 119.950 -0.565 0.000 2.536 109 F HA 0.395 4.922 4.527 -0.000 0.000 0.322 109 F C -1.722 173.717 175.800 -0.602 0.000 1.144 109 F CA -0.590 56.949 58.000 -0.767 0.000 0.924 109 F CB 0.945 38.914 39.000 -1.718 0.000 1.181 109 F HN 0.415 nan 8.300 nan 0.000 0.438 110 W N 6.116 127.007 121.300 -0.682 0.000 2.475 110 W HA 0.695 5.355 4.660 -0.000 0.000 0.317 110 W C -1.409 174.817 176.519 -0.489 0.000 1.046 110 W CA -1.064 56.002 57.345 -0.465 0.000 1.215 110 W CB 1.768 30.978 29.460 -0.417 0.000 1.335 110 W HN 0.171 nan 8.180 nan 0.000 0.471 111 V N 4.343 124.168 119.914 -0.147 0.000 2.378 111 V HA 0.196 4.316 4.120 -0.000 0.000 0.288 111 V C -0.196 175.788 176.094 -0.183 0.000 1.016 111 V CA -0.966 61.240 62.300 -0.156 0.000 0.840 111 V CB 1.367 33.165 31.823 -0.041 0.000 0.994 111 V HN 0.669 nan 8.190 nan 0.000 0.431 112 D N 4.462 124.717 120.400 -0.243 0.000 2.708 112 D HA -0.200 4.440 4.640 -0.000 0.000 0.236 112 D C 1.328 177.002 176.300 -1.044 0.000 1.146 112 D CA 1.706 55.432 54.000 -0.457 0.000 0.662 112 D CB -0.993 39.707 40.800 -0.167 0.000 1.059 112 D HN 1.400 nan 8.370 nan 0.000 0.428 113 G N -1.087 107.167 108.800 -0.910 0.000 2.179 113 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 113 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 113 G C 0.198 175.057 174.900 -0.068 0.000 0.977 113 G CA 0.574 45.259 45.100 -0.691 0.000 0.641 113 G HN 0.333 nan 8.290 nan 0.000 0.533 114 K N 1.166 121.505 120.400 -0.101 0.000 2.235 114 K HA 0.516 4.836 4.320 -0.000 0.000 0.266 114 K C -2.773 173.618 176.600 -0.349 0.000 0.980 114 K CA -2.097 54.113 56.287 -0.128 0.000 0.849 114 K CB 2.450 34.867 32.500 -0.139 0.000 1.098 114 K HN 0.107 nan 8.250 nan 0.000 0.445 115 P HA 0.222 nan 4.420 nan 0.000 0.281 115 P C -0.187 176.721 177.300 -0.654 0.000 1.252 115 P CA -0.458 61.828 63.100 -1.357 0.000 0.778 115 P CB 0.695 31.349 31.700 -1.744 0.000 0.895 116 R N 1.621 121.800 120.500 -0.536 0.000 2.649 116 R HA 0.308 4.648 4.340 -0.000 0.000 0.270 116 R C 0.369 176.550 176.300 -0.199 0.000 1.105 116 R CA -1.045 54.909 56.100 -0.243 0.000 1.193 116 R CB 0.116 30.326 30.300 -0.150 0.000 1.120 116 R HN 0.296 nan 8.270 nan 0.000 0.561 117 V N 1.533 121.426 119.914 -0.034 0.000 3.287 117 V HA 0.001 4.121 4.120 -0.000 0.000 0.306 117 V C 0.630 176.753 176.094 0.049 0.000 1.103 117 V CA 0.209 62.496 62.300 -0.021 0.000 1.159 117 V CB 0.465 32.289 31.823 0.003 0.000 1.036 117 V HN 0.553 nan 8.190 nan 0.000 0.487 118 R N 3.721 124.229 120.500 0.013 0.000 2.490 118 R HA 0.508 4.848 4.340 -0.000 0.000 0.278 118 R C -0.559 175.787 176.300 0.076 0.000 1.069 118 R CA -0.366 55.765 56.100 0.053 0.000 1.080 118 R CB 0.884 31.191 30.300 0.013 0.000 1.030 118 R HN 0.681 nan 8.270 nan 0.000 0.491 119 K N 0.052 120.522 120.400 0.118 0.000 2.399 119 K HA 0.375 4.695 4.320 -0.000 0.000 0.260 119 K C -0.973 175.683 176.600 0.094 0.000 1.049 119 K CA -0.799 55.529 56.287 0.067 0.000 0.890 119 K CB 2.134 34.628 32.500 -0.010 0.000 1.430 119 K HN 0.334 nan 8.250 nan 0.000 0.459 120 S N 0.710 116.452 115.700 0.070 0.000 2.503 120 S HA 0.719 5.189 4.470 -0.000 0.000 0.301 120 S C -1.738 172.943 174.600 0.135 0.000 1.087 120 S CA -0.657 57.602 58.200 0.098 0.000 1.042 120 S CB 0.516 63.750 63.200 0.056 0.000 1.043 120 S HN 0.401 nan 8.310 nan 0.000 0.489 121 L N 4.603 125.957 121.223 0.217 0.000 2.676 121 L HA 0.501 4.841 4.340 -0.000 0.000 0.262 121 L C -0.821 176.256 176.870 0.345 0.000 0.932 121 L CA -0.009 54.970 54.840 0.230 0.000 0.932 121 L CB 1.349 43.568 42.059 0.267 0.000 1.355 121 L HN 0.749 nan 8.230 nan 0.000 0.421 122 K N 2.760 123.283 120.400 0.205 0.000 3.257 122 K HA -0.216 4.104 4.320 -0.000 0.000 0.270 122 K C -0.032 176.839 176.600 0.453 0.000 0.984 122 K CA 0.729 57.166 56.287 0.250 0.000 0.739 122 K CB -0.772 31.751 32.500 0.040 0.000 1.351 122 K HN 0.748 nan 8.250 nan 0.000 0.463 123 K N 0.291 120.860 120.400 0.282 0.000 2.447 123 K HA 0.106 4.426 4.320 -0.000 0.000 0.281 123 K C 1.279 178.018 176.600 0.232 0.000 1.031 123 K CA 1.382 57.792 56.287 0.207 0.000 1.019 123 K CB 0.084 32.649 32.500 0.109 0.000 0.918 123 K HN 0.528 nan 8.250 nan 0.000 0.476 124 G N 2.893 111.823 108.800 0.217 0.000 2.199 124 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 124 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 124 G C -0.103 174.969 174.900 0.288 0.000 0.982 124 G CA 0.400 45.616 45.100 0.194 0.000 0.632 124 G HN 0.719 nan 8.290 nan 0.000 0.529 125 Y N 1.766 122.254 120.300 0.312 0.000 2.385 125 Y HA 0.508 5.058 4.550 -0.000 0.000 0.346 125 Y C 0.567 176.703 175.900 0.392 0.000 1.270 125 Y CA 1.177 59.461 58.100 0.306 0.000 1.472 125 Y CB 1.013 39.640 38.460 0.278 0.000 1.354 125 Y HN 0.090 nan 8.280 nan 0.000 0.611 126 T N 4.031 118.363 114.554 -0.370 0.000 2.841 126 T HA 0.378 4.728 4.350 -0.000 0.000 0.285 126 T C -1.229 173.340 174.700 -0.218 0.000 0.991 126 T CA -0.639 61.416 62.100 -0.075 0.000 0.966 126 T CB 0.988 69.820 68.868 -0.060 0.000 0.962 126 T HN 0.449 nan 8.240 nan 0.000 0.438 127 V N 3.233 123.256 119.914 0.181 0.000 2.530 127 V HA 0.520 4.640 4.120 -0.000 0.000 0.282 127 V C 1.217 177.416 176.094 0.176 0.000 1.048 127 V CA -0.378 62.037 62.300 0.192 0.000 0.997 127 V CB 1.254 33.167 31.823 0.150 0.000 0.987 127 V HN 1.026 nan 8.190 nan 0.000 0.477 128 G N 3.057 111.972 108.800 0.192 0.000 2.527 128 G HA2 0.425 4.385 3.960 -0.000 0.000 0.248 128 G HA3 0.425 4.385 3.960 -0.000 0.000 0.248 128 G C 0.745 175.793 174.900 0.247 0.000 1.231 128 G CA 0.218 45.424 45.100 0.176 0.000 0.838 128 G HN 1.029 nan 8.290 nan 0.000 0.570 129 A N 0.407 123.334 122.820 0.179 0.000 2.197 129 A HA 0.281 4.601 4.320 -0.000 0.000 0.210 129 A C 1.138 178.802 177.584 0.133 0.000 1.180 129 A CA 0.157 52.306 52.037 0.185 0.000 0.846 129 A CB 0.085 19.174 19.000 0.149 0.000 0.884 129 A HN 0.601 nan 8.150 nan 0.000 0.487 130 E N 1.281 121.544 120.200 0.106 0.000 1.893 130 E HA 0.488 4.838 4.350 -0.000 0.000 0.269 130 E C -0.610 176.089 176.600 0.165 0.000 1.129 130 E CA -0.286 56.174 56.400 0.099 0.000 0.904 130 E CB 0.126 29.845 29.700 0.032 0.000 1.077 130 E HN 0.416 nan 8.360 nan 0.000 0.407 131 A N 2.996 125.858 122.820 0.070 0.000 2.374 131 A HA 0.467 4.787 4.320 -0.000 0.000 0.317 131 A C -0.667 176.744 177.584 -0.288 0.000 1.094 131 A CA -0.684 51.242 52.037 -0.185 0.000 0.765 131 A CB 2.087 20.578 19.000 -0.849 0.000 1.268 131 A HN 0.388 nan 8.150 nan 0.000 0.438 132 S N 1.534 116.880 115.700 -0.591 0.000 2.438 132 S HA 0.615 5.085 4.470 -0.000 0.000 0.316 132 S C -0.693 173.603 174.600 -0.507 0.000 1.084 132 S CA -0.452 57.350 58.200 -0.664 0.000 1.107 132 S CB -0.382 62.157 63.200 -1.101 0.000 0.981 132 S HN 0.454 nan 8.310 nan 0.000 0.466 133 I N 6.244 126.598 120.570 -0.360 0.000 2.330 133 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 133 I C -0.501 175.482 176.117 -0.224 0.000 1.001 133 I CA -0.481 60.623 61.300 -0.327 0.000 1.193 133 I CB 1.302 39.186 38.000 -0.193 0.000 1.345 133 I HN 0.495 nan 8.210 nan 0.000 0.461 134 I N 6.727 127.132 120.570 -0.275 0.000 2.533 134 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 134 I C -1.067 174.956 176.117 -0.157 0.000 1.056 134 I CA -0.835 60.372 61.300 -0.155 0.000 1.057 134 I CB 2.375 40.267 38.000 -0.180 0.000 1.240 134 I HN 0.261 nan 8.210 nan 0.000 0.423 135 L N 4.698 125.901 121.223 -0.033 0.000 2.309 135 L HA 0.674 5.014 4.340 -0.000 0.000 0.282 135 L C 0.913 177.687 176.870 -0.161 0.000 1.036 135 L CA 0.228 55.067 54.840 -0.002 0.000 0.806 135 L CB 1.067 43.255 42.059 0.215 0.000 1.220 135 L HN 0.892 nan 8.230 nan 0.000 0.429 136 G N 1.395 109.939 108.800 -0.428 0.000 2.232 136 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.226 136 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.226 136 G C 0.241 174.840 174.900 -0.502 0.000 0.996 136 G CA -0.340 44.232 45.100 -0.880 0.000 0.626 136 G HN 0.460 nan 8.290 nan 0.000 0.509 137 Q N -0.225 119.333 119.800 -0.404 0.000 2.456 137 Q HA 0.564 4.904 4.340 -0.000 0.000 0.284 137 Q C -1.368 174.510 176.000 -0.203 0.000 1.061 137 Q CA -0.770 54.790 55.803 -0.406 0.000 0.799 137 Q CB 1.964 30.072 28.738 -1.050 0.000 1.445 137 Q HN 0.258 nan 8.270 nan 0.000 0.411 138 E N 1.747 121.942 120.200 -0.008 0.000 2.156 138 E HA 0.202 4.552 4.350 -0.000 0.000 0.279 138 E C -1.015 175.688 176.600 0.172 0.000 0.965 138 E CA -0.350 56.110 56.400 0.100 0.000 0.789 138 E CB 1.005 30.822 29.700 0.196 0.000 1.098 138 E HN 0.428 nan 8.360 nan 0.000 0.397 139 Q N 2.864 122.733 119.800 0.115 0.000 2.286 139 Q HA 0.116 4.456 4.340 -0.000 0.000 0.257 139 Q C -0.228 175.781 176.000 0.014 0.000 0.941 139 Q CA -0.090 55.772 55.803 0.098 0.000 0.912 139 Q CB 0.950 29.692 28.738 0.005 0.000 1.192 139 Q HN 0.369 nan 8.270 nan 0.000 0.410 140 D N 0.175 120.556 120.400 -0.032 0.000 2.407 140 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 140 D C -0.056 176.209 176.300 -0.058 0.000 1.083 140 D CA 0.440 54.411 54.000 -0.048 0.000 0.844 140 D CB 0.701 41.471 40.800 -0.050 0.000 0.967 140 D HN 0.476 nan 8.370 nan 0.000 0.506 141 S N -0.900 114.750 115.700 -0.083 0.000 2.651 141 S HA 0.402 4.872 4.470 -0.000 0.000 0.279 141 S C -0.627 173.961 174.600 -0.020 0.000 1.148 141 S CA -0.920 57.254 58.200 -0.043 0.000 0.837 141 S CB 1.185 64.341 63.200 -0.073 0.000 1.138 141 S HN -0.051 nan 8.310 nan 0.000 0.478 142 F N 2.289 122.183 119.950 -0.094 0.000 2.506 142 F HA 0.437 4.964 4.527 0.000 0.000 0.353 142 F C 1.492 177.232 175.800 -0.099 0.000 1.194 142 F CA 1.412 59.360 58.000 -0.087 0.000 1.048 142 F CB -0.787 38.171 39.000 -0.070 0.000 1.160 142 F HN 1.255 nan 8.300 nan 0.000 0.598 143 G N 2.794 111.349 108.800 -0.409 0.000 2.159 143 G HA2 0.036 3.996 3.960 -0.000 0.000 0.227 143 G HA3 0.036 3.996 3.960 -0.000 0.000 0.227 143 G C 0.219 174.940 174.900 -0.300 0.000 0.986 143 G CA -0.273 44.627 45.100 -0.335 0.000 0.651 143 G HN 1.510 nan 8.290 nan 0.000 0.523 144 G N -1.009 107.516 108.800 -0.458 0.000 2.500 144 G HA2 0.570 4.530 3.960 -0.000 0.000 0.299 144 G HA3 0.570 4.530 3.960 -0.000 0.000 0.299 144 G C -0.135 174.192 174.900 -0.954 0.000 1.242 144 G CA 0.432 44.887 45.100 -1.076 0.000 0.859 144 G HN 1.260 nan 8.290 nan 0.000 0.481 145 N N -0.586 117.598 118.700 -0.860 0.000 2.708 145 N HA -0.149 4.591 4.740 -0.000 0.000 0.255 145 N C -0.505 174.810 175.510 -0.325 0.000 1.046 145 N CA 0.344 53.124 53.050 -0.451 0.000 0.715 145 N CB -0.967 37.377 38.487 -0.238 0.000 0.895 145 N HN 0.390 nan 8.380 nan 0.000 0.545 146 F N 1.000 120.899 119.950 -0.085 0.000 2.418 146 F HA 0.295 4.822 4.527 0.000 0.000 0.341 146 F C 1.328 177.113 175.800 -0.025 0.000 1.120 146 F CA -0.560 57.397 58.000 -0.070 0.000 1.232 146 F CB 0.524 39.470 39.000 -0.089 0.000 1.175 146 F HN 0.024 nan 8.300 nan 0.000 0.569 147 E N 0.363 120.681 120.200 0.197 0.000 2.158 147 E HA 0.331 4.681 4.350 -0.000 0.000 0.271 147 E C 0.788 177.462 176.600 0.124 0.000 0.911 147 E CA -0.431 56.046 56.400 0.128 0.000 0.767 147 E CB 1.749 31.509 29.700 0.100 0.000 1.120 147 E HN 0.851 nan 8.360 nan 0.000 0.405 148 G N 1.565 110.427 108.800 0.103 0.000 2.443 148 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 148 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 148 G C 1.377 176.326 174.900 0.081 0.000 1.131 148 G CA 0.769 45.920 45.100 0.085 0.000 0.775 148 G HN 0.517 nan 8.290 nan 0.000 0.547 149 S N -0.778 114.977 115.700 0.092 0.000 2.607 149 S HA 0.115 4.585 4.470 -0.000 0.000 0.224 149 S C 1.482 176.166 174.600 0.140 0.000 0.969 149 S CA 0.442 58.703 58.200 0.102 0.000 0.927 149 S CB 0.138 63.395 63.200 0.095 0.000 0.772 149 S HN 0.505 nan 8.310 nan 0.000 0.533 150 Q N 1.256 121.143 119.800 0.146 0.000 2.118 150 Q HA 0.215 4.555 4.340 -0.000 0.000 0.219 150 Q C -0.171 175.899 176.000 0.117 0.000 0.794 150 Q CA -0.191 55.732 55.803 0.200 0.000 1.035 150 Q CB 1.201 30.124 28.738 0.307 0.000 1.177 150 Q HN 0.673 nan 8.270 nan 0.000 0.478 151 S N 0.199 115.930 115.700 0.052 0.000 2.603 151 S HA 0.392 4.862 4.470 -0.000 0.000 0.268 151 S C -0.184 174.369 174.600 -0.078 0.000 1.317 151 S CA -0.752 57.422 58.200 -0.043 0.000 1.012 151 S CB 1.233 64.406 63.200 -0.044 0.000 0.926 151 S HN 0.256 nan 8.310 nan 0.000 0.539 152 L N 2.549 123.647 121.223 -0.209 0.000 2.265 152 L HA 0.566 4.906 4.340 -0.000 0.000 0.288 152 L C -1.058 175.690 176.870 -0.203 0.000 1.058 152 L CA -0.279 54.407 54.840 -0.257 0.000 0.809 152 L CB 1.023 42.891 42.059 -0.318 0.000 1.179 152 L HN 0.614 nan 8.230 nan 0.000 0.429 153 V N 6.454 126.278 119.914 -0.149 0.000 2.334 153 V HA 0.943 5.063 4.120 -0.000 0.000 0.281 153 V C 0.564 176.646 176.094 -0.019 0.000 1.016 153 V CA 0.402 62.687 62.300 -0.025 0.000 0.832 153 V CB 0.077 31.881 31.823 -0.032 0.000 0.999 153 V HN 1.101 nan 8.190 nan 0.000 0.439 154 G N 4.827 113.702 108.800 0.125 0.000 2.288 154 G HA2 0.113 4.073 3.960 -0.000 0.000 0.227 154 G HA3 0.113 4.073 3.960 -0.000 0.000 0.227 154 G C -1.901 173.190 174.900 0.318 0.000 1.339 154 G CA -0.662 44.512 45.100 0.123 0.000 1.057 154 G HN 0.535 nan 8.290 nan 0.000 0.470 155 D N -0.205 120.420 120.400 0.375 0.000 2.269 155 D HA 0.782 5.422 4.640 -0.000 0.000 0.244 155 D C -0.283 176.420 176.300 0.671 0.000 0.992 155 D CA -0.083 54.227 54.000 0.516 0.000 0.894 155 D CB 2.439 43.509 40.800 0.451 0.000 1.248 155 D HN 0.719 nan 8.370 nan 0.000 0.468 156 I N -0.322 120.675 120.570 0.712 0.000 2.722 156 I HA 0.710 4.880 4.170 -0.000 0.000 0.292 156 I C -0.971 175.482 176.117 0.559 0.000 1.267 156 I CA -0.164 61.517 61.300 0.636 0.000 1.036 156 I CB 1.556 39.863 38.000 0.511 0.000 1.281 156 I HN 0.508 nan 8.210 nan 0.000 0.423 157 G N 3.511 112.512 108.800 0.335 0.000 2.619 157 G HA2 0.235 4.195 3.960 -0.000 0.000 0.305 157 G HA3 0.235 4.195 3.960 -0.000 0.000 0.305 157 G C -0.834 173.635 174.900 -0.719 0.000 1.330 157 G CA -0.635 44.356 45.100 -0.181 0.000 0.789 157 G HN 0.668 nan 8.290 nan 0.000 0.487 158 N N -1.230 116.486 118.700 -1.640 0.000 2.716 158 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 158 N C 0.273 175.421 175.510 -0.602 0.000 1.033 158 N CA 0.973 53.391 53.050 -1.053 0.000 0.727 158 N CB -1.056 37.358 38.487 -0.121 0.000 0.950 158 N HN 0.531 nan 8.380 nan 0.000 0.541 159 V N 1.017 120.484 119.914 -0.746 0.000 2.470 159 V HA 0.236 4.356 4.120 -0.000 0.000 0.276 159 V C 0.677 176.864 176.094 0.154 0.000 1.040 159 V CA -0.185 62.068 62.300 -0.078 0.000 1.008 159 V CB 1.118 33.068 31.823 0.212 0.000 0.990 159 V HN 0.221 nan 8.190 nan 0.000 0.477 160 N N 4.936 123.665 118.700 0.050 0.000 2.277 160 N HA 0.643 5.383 4.740 -0.000 0.000 0.286 160 N C -1.095 174.310 175.510 -0.175 0.000 1.140 160 N CA -0.661 52.341 53.050 -0.080 0.000 0.799 160 N CB 2.920 41.301 38.487 -0.177 0.000 1.596 160 N HN 0.624 nan 8.380 nan 0.000 0.473 161 M N 1.204 120.608 119.600 -0.327 0.000 2.378 161 M HA 0.477 4.957 4.480 -0.000 0.000 0.289 161 M C -1.893 174.310 176.300 -0.162 0.000 1.136 161 M CA -0.545 54.717 55.300 -0.063 0.000 0.917 161 M CB 2.435 35.089 32.600 0.091 0.000 1.669 161 M HN 0.495 nan 8.290 nan 0.000 0.461 162 W N 2.254 123.529 121.300 -0.041 0.000 2.719 162 W HA 0.289 4.949 4.660 0.000 0.000 0.352 162 W C -0.005 176.514 176.519 -0.000 0.000 1.085 162 W CA -0.578 56.699 57.345 -0.114 0.000 1.187 162 W CB 1.571 30.679 29.460 -0.587 0.000 1.417 162 W HN 0.720 nan 8.180 nan 0.000 0.557 163 D N -0.066 120.547 120.400 0.354 0.000 2.336 163 D HA 0.069 4.709 4.640 -0.000 0.000 0.228 163 D C -0.242 176.317 176.300 0.432 0.000 1.120 163 D CA 0.125 54.356 54.000 0.386 0.000 0.839 163 D CB -0.580 40.434 40.800 0.357 0.000 0.932 163 D HN 0.140 nan 8.370 nan 0.000 0.509 164 F N -2.339 117.760 119.950 0.248 0.000 2.692 164 F HA 0.657 5.184 4.527 -0.000 0.000 0.320 164 F C -0.993 174.820 175.800 0.023 0.000 1.123 164 F CA -1.865 56.202 58.000 0.112 0.000 0.961 164 F CB 0.847 39.894 39.000 0.078 0.000 1.383 164 F HN -0.311 nan 8.300 nan 0.000 0.483 165 V N 3.245 123.214 119.914 0.091 0.000 2.432 165 V HA 0.216 4.336 4.120 -0.000 0.000 0.271 165 V C -0.030 175.986 176.094 -0.129 0.000 1.046 165 V CA -0.458 61.776 62.300 -0.110 0.000 0.945 165 V CB 0.673 32.448 31.823 -0.080 0.000 0.992 165 V HN 0.538 nan 8.190 nan 0.000 0.471 166 L N 5.394 126.360 121.223 -0.427 0.000 2.453 166 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 166 L C 0.984 177.674 176.870 -0.301 0.000 1.182 166 L CA 0.845 55.404 54.840 -0.468 0.000 0.858 166 L CB 1.051 42.619 42.059 -0.818 0.000 1.120 166 L HN 0.925 nan 8.230 nan 0.000 0.474 167 S N 4.233 119.810 115.700 -0.204 0.000 2.593 167 S HA 0.327 4.797 4.470 -0.000 0.000 0.269 167 S C -1.773 172.680 174.600 -0.244 0.000 1.334 167 S CA -0.959 57.153 58.200 -0.147 0.000 1.015 167 S CB 0.648 63.800 63.200 -0.081 0.000 0.912 167 S HN 0.524 nan 8.310 nan 0.000 0.541 168 P HA -0.104 nan 4.420 nan 0.000 0.216 168 P C 0.796 177.959 177.300 -0.229 0.000 1.150 168 P CA 1.271 64.272 63.100 -0.166 0.000 0.843 168 P CB -0.032 31.769 31.700 0.169 0.000 0.787 169 D N -0.428 119.893 120.400 -0.132 0.000 2.117 169 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 169 D C 1.841 178.044 176.300 -0.162 0.000 0.982 169 D CA 1.087 55.022 54.000 -0.109 0.000 0.828 169 D CB -0.317 40.449 40.800 -0.057 0.000 0.967 169 D HN 0.347 nan 8.370 nan 0.000 0.464 170 E N 0.585 120.660 120.200 -0.209 0.000 2.051 170 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 170 E C 2.399 178.768 176.600 -0.385 0.000 0.991 170 E CA 0.464 56.714 56.400 -0.250 0.000 0.799 170 E CB -0.026 29.512 29.700 -0.270 0.000 0.748 170 E HN 0.270 nan 8.360 nan 0.000 0.449 171 I N 1.666 121.899 120.570 -0.562 0.000 2.286 171 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 171 I C 2.508 178.335 176.117 -0.484 0.000 1.115 171 I CA 0.785 61.651 61.300 -0.724 0.000 1.392 171 I CB -0.348 36.865 38.000 -1.312 0.000 1.065 171 I HN 0.213 nan 8.210 nan 0.000 0.418 172 N N 0.605 119.084 118.700 -0.368 0.000 2.084 172 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 172 N C 1.985 177.448 175.510 -0.077 0.000 1.030 172 N CA 2.376 55.336 53.050 -0.150 0.000 0.849 172 N CB -0.014 38.429 38.487 -0.073 0.000 1.012 172 N HN 0.429 nan 8.380 nan 0.000 0.423 173 T N -0.561 113.937 114.554 -0.094 0.000 2.833 173 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 173 T C 2.216 176.903 174.700 -0.022 0.000 1.054 173 T CA 0.805 62.887 62.100 -0.030 0.000 1.135 173 T CB -0.506 68.368 68.868 0.009 0.000 0.869 173 T HN 0.201 nan 8.240 nan 0.000 0.466 174 I N -0.178 120.311 120.570 -0.136 0.000 2.208 174 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 174 I C 2.459 178.480 176.117 -0.160 0.000 1.097 174 I CA 1.814 62.982 61.300 -0.220 0.000 1.363 174 I CB -0.466 37.241 38.000 -0.489 0.000 1.051 174 I HN 0.250 nan 8.210 nan 0.000 0.413 175 Y N 0.937 121.043 120.300 -0.322 0.000 2.200 175 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 175 Y C 2.160 177.919 175.900 -0.236 0.000 1.137 175 Y CA 1.359 59.196 58.100 -0.438 0.000 1.163 175 Y CB -0.010 38.234 38.460 -0.360 0.000 0.988 175 Y HN -0.021 nan 8.280 nan 0.000 0.518 176 L N -0.246 120.850 121.223 -0.212 0.000 2.478 176 L HA 0.157 4.497 4.340 -0.000 0.000 0.223 176 L C 1.931 178.718 176.870 -0.139 0.000 1.140 176 L CA 1.638 56.350 54.840 -0.213 0.000 0.842 176 L CB -1.223 40.798 42.059 -0.064 0.000 0.953 176 L HN 0.605 nan 8.230 nan 0.000 0.452 177 G N -1.594 107.168 108.800 -0.064 0.000 2.201 177 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.212 177 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.212 177 G C 0.860 175.823 174.900 0.105 0.000 0.994 177 G CA 0.036 45.155 45.100 0.033 0.000 0.644 177 G HN 0.610 nan 8.290 nan 0.000 0.508 178 G N 0.581 109.442 108.800 0.102 0.000 2.785 178 G HA2 0.431 4.391 3.960 -0.000 0.000 0.256 178 G HA3 0.431 4.391 3.960 -0.000 0.000 0.256 178 G C -1.702 173.326 174.900 0.213 0.000 1.248 178 G CA 0.247 45.421 45.100 0.123 0.000 0.914 178 G HN 0.378 nan 8.290 nan 0.000 0.580 179 P HA 0.554 nan 4.420 nan 0.000 0.282 179 P C -0.812 176.626 177.300 0.231 0.000 1.249 179 P CA -0.315 62.825 63.100 0.066 0.000 0.806 179 P CB 0.956 32.678 31.700 0.037 0.000 0.984 180 F N -2.096 117.934 119.950 0.133 0.000 2.741 180 F HA 0.666 5.193 4.527 -0.000 0.000 0.311 180 F C -1.416 174.507 175.800 0.206 0.000 1.149 180 F CA -1.084 57.038 58.000 0.203 0.000 0.930 180 F CB 0.875 40.048 39.000 0.289 0.000 1.312 180 F HN 0.261 nan 8.300 nan 0.000 0.450 181 S N 0.774 116.759 115.700 0.474 0.000 2.789 181 S HA 0.717 5.187 4.470 -0.000 0.000 0.286 181 S C -3.274 171.512 174.600 0.310 0.000 1.153 181 S CA -1.260 57.109 58.200 0.281 0.000 1.084 181 S CB 1.165 64.462 63.200 0.163 0.000 1.036 181 S HN 0.532 nan 8.310 nan 0.000 0.484 182 P HA 0.356 nan 4.420 nan 0.000 0.278 182 P C -0.077 177.059 177.300 -0.274 0.000 1.238 182 P CA -0.593 62.036 63.100 -0.785 0.000 0.794 182 P CB 0.513 31.557 31.700 -1.094 0.000 0.955 183 N N 0.782 119.380 118.700 -0.169 0.000 2.204 183 N HA 0.063 4.803 4.740 -0.000 0.000 0.219 183 N C 0.180 175.727 175.510 0.061 0.000 1.151 183 N CA -0.114 52.968 53.050 0.054 0.000 0.867 183 N CB -0.230 38.387 38.487 0.218 0.000 1.043 183 N HN 0.140 nan 8.380 nan 0.000 0.516 184 V N -0.793 119.118 119.914 -0.006 0.000 3.278 184 V HA 0.365 4.485 4.120 -0.000 0.000 0.215 184 V C -0.393 175.741 176.094 0.067 0.000 1.287 184 V CA 0.257 62.601 62.300 0.073 0.000 1.302 184 V CB 0.115 32.015 31.823 0.129 0.000 1.228 184 V HN 0.035 nan 8.190 nan 0.000 0.523 185 L N 2.027 123.264 121.223 0.022 0.000 2.341 185 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 185 L C -0.651 176.226 176.870 0.012 0.000 1.005 185 L CA -0.069 54.819 54.840 0.081 0.000 0.818 185 L CB 1.336 43.508 42.059 0.189 0.000 1.259 185 L HN 0.195 nan 8.230 nan 0.000 0.418 186 N N 1.737 120.487 118.700 0.084 0.000 2.491 186 N HA 0.092 4.832 4.740 -0.000 0.000 0.274 186 N C 0.446 176.082 175.510 0.210 0.000 1.023 186 N CA -0.508 52.599 53.050 0.095 0.000 0.902 186 N CB 1.151 39.660 38.487 0.037 0.000 1.267 186 N HN 0.702 nan 8.380 nan 0.000 0.503 187 W N 3.745 125.083 121.300 0.063 0.000 2.364 187 W HA -0.104 4.556 4.660 0.000 0.000 0.281 187 W C 0.721 177.270 176.519 0.049 0.000 1.219 187 W CA 0.764 58.157 57.345 0.081 0.000 1.220 187 W CB 0.443 29.976 29.460 0.122 0.000 1.127 187 W HN 0.562 nan 8.180 nan 0.000 0.556 188 R N -0.402 120.164 120.500 0.110 0.000 2.297 188 R HA 0.099 4.439 4.340 -0.000 0.000 0.197 188 R C 0.443 176.724 176.300 -0.032 0.000 0.943 188 R CA 0.673 56.771 56.100 -0.002 0.000 1.038 188 R CB 0.160 30.461 30.300 0.002 0.000 0.957 188 R HN -0.042 nan 8.270 nan 0.000 0.484 189 A N 0.817 123.631 122.820 -0.010 0.000 3.409 189 A HA 0.246 4.566 4.320 -0.000 0.000 0.282 189 A C -1.296 176.304 177.584 0.026 0.000 1.064 189 A CA -0.601 51.435 52.037 -0.001 0.000 0.889 189 A CB 0.304 19.310 19.000 0.010 0.000 1.251 189 A HN 0.100 nan 8.150 nan 0.000 0.538 190 L N 1.011 122.242 121.223 0.013 0.000 2.264 190 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 190 L C -0.139 176.836 176.870 0.176 0.000 1.044 190 L CA 0.139 55.034 54.840 0.090 0.000 0.807 190 L CB 0.883 42.928 42.059 -0.025 0.000 1.192 190 L HN 0.364 nan 8.230 nan 0.000 0.425 191 K N 6.485 126.980 120.400 0.157 0.000 2.264 191 K HA 0.428 4.748 4.320 -0.000 0.000 0.277 191 K C -1.434 175.274 176.600 0.181 0.000 1.067 191 K CA -0.400 55.948 56.287 0.102 0.000 0.900 191 K CB 0.849 33.380 32.500 0.051 0.000 1.124 191 K HN 0.592 nan 8.250 nan 0.000 0.469 192 Y N -0.720 119.597 120.300 0.028 0.000 2.615 192 Y HA 0.552 5.102 4.550 0.000 0.000 0.341 192 Y C -1.130 174.759 175.900 -0.017 0.000 1.089 192 Y CA -1.346 56.770 58.100 0.027 0.000 1.049 192 Y CB 1.674 40.183 38.460 0.082 0.000 1.296 192 Y HN 0.457 nan 8.280 nan 0.000 0.470 193 E N 1.670 121.910 120.200 0.068 0.000 2.275 193 E HA 0.621 4.971 4.350 -0.000 0.000 0.270 193 E C -2.014 174.552 176.600 -0.056 0.000 0.882 193 E CA -0.912 55.450 56.400 -0.064 0.000 0.758 193 E CB 2.565 32.228 29.700 -0.061 0.000 1.195 193 E HN 0.684 nan 8.360 nan 0.000 0.419 194 V N 3.232 123.082 119.914 -0.107 0.000 2.612 194 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 194 V C -0.428 175.471 176.094 -0.325 0.000 1.046 194 V CA -0.578 61.589 62.300 -0.223 0.000 0.946 194 V CB 1.645 33.375 31.823 -0.155 0.000 1.003 194 V HN 0.685 nan 8.190 nan 0.000 0.459 195 Q N 1.824 121.323 119.800 -0.502 0.000 2.285 195 Q HA 0.642 4.982 4.340 -0.000 0.000 0.269 195 Q C -0.050 175.745 176.000 -0.342 0.000 1.030 195 Q CA 0.782 56.296 55.803 -0.482 0.000 0.788 195 Q CB 1.706 29.935 28.738 -0.848 0.000 1.266 195 Q HN 1.255 nan 8.270 nan 0.000 0.438 196 G N 2.839 111.516 108.800 -0.206 0.000 2.542 196 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 196 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 196 G C -0.690 174.078 174.900 -0.220 0.000 1.286 196 G CA -0.158 44.859 45.100 -0.139 0.000 0.904 196 G HN 0.586 nan 8.290 nan 0.000 0.577 197 E N 0.132 120.227 120.200 -0.175 0.000 1.972 197 E HA 0.506 4.856 4.350 -0.000 0.000 0.292 197 E C -0.129 176.198 176.600 -0.456 0.000 1.193 197 E CA -0.021 56.209 56.400 -0.283 0.000 1.228 197 E CB 0.118 29.795 29.700 -0.039 0.000 1.167 197 E HN 0.698 nan 8.360 nan 0.000 0.479 198 V N 4.260 123.727 119.914 -0.745 0.000 2.531 198 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 198 V C -0.609 174.985 176.094 -0.833 0.000 1.034 198 V CA -0.791 61.054 62.300 -0.758 0.000 0.865 198 V CB 1.001 32.433 31.823 -0.652 0.000 0.995 198 V HN 0.305 nan 8.190 nan 0.000 0.424 199 F N 0.925 120.775 119.950 -0.165 0.000 2.556 199 F HA 0.648 5.175 4.527 -0.000 0.000 0.327 199 F C 0.599 176.413 175.800 0.023 0.000 1.059 199 F CA -0.755 57.216 58.000 -0.048 0.000 0.953 199 F CB 2.128 41.099 39.000 -0.047 0.000 1.227 199 F HN 0.267 nan 8.300 nan 0.000 0.478 200 T N 3.292 117.985 114.554 0.232 0.000 2.756 200 T HA 0.444 4.794 4.350 -0.000 0.000 0.290 200 T C -0.344 174.389 174.700 0.054 0.000 0.985 200 T CA -0.785 61.379 62.100 0.106 0.000 0.955 200 T CB 0.489 69.397 68.868 0.067 0.000 0.930 200 T HN 0.234 nan 8.240 nan 0.000 0.451 201 K N 2.979 123.381 120.400 0.004 0.000 2.395 201 K HA 0.566 4.886 4.320 -0.000 0.000 0.245 201 K C -2.925 173.623 176.600 -0.088 0.000 1.017 201 K CA -2.710 53.555 56.287 -0.038 0.000 0.852 201 K CB 1.246 33.722 32.500 -0.041 0.000 1.311 201 K HN 0.165 nan 8.250 nan 0.000 0.452 202 P HA 0.007 nan 4.420 nan 0.000 0.268 202 P C -0.497 176.657 177.300 -0.244 0.000 1.204 202 P CA -0.048 62.968 63.100 -0.140 0.000 0.768 202 P CB 0.297 31.927 31.700 -0.117 0.000 0.842 203 Q N 2.431 122.020 119.800 -0.351 0.000 2.392 203 Q HA 0.107 4.447 4.340 -0.000 0.000 0.262 203 Q C 0.077 175.654 176.000 -0.705 0.000 1.003 203 Q CA -0.103 55.252 55.803 -0.748 0.000 0.888 203 Q CB 0.382 28.519 28.738 -1.002 0.000 1.260 203 Q HN 0.401 nan 8.270 nan 0.000 0.435 204 L N 0.315 121.023 121.223 -0.858 0.000 2.446 204 L HA 0.131 4.471 4.340 -0.000 0.000 0.219 204 L C 0.278 176.982 176.870 -0.277 0.000 1.116 204 L CA -0.164 54.439 54.840 -0.394 0.000 0.844 204 L CB -0.173 41.819 42.059 -0.112 0.000 0.970 204 L HN 0.707 nan 8.230 nan 0.000 0.457 205 W N -0.291 120.911 121.300 -0.163 0.000 2.448 205 W HA 0.599 5.259 4.660 -0.000 0.000 0.339 205 W C -2.364 174.026 176.519 -0.216 0.000 1.124 205 W CA -2.931 54.265 57.345 -0.249 0.000 1.262 205 W CB -1.243 27.940 29.460 -0.461 0.000 1.251 205 W HN -0.334 nan 8.180 nan 0.000 0.597 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.105 63.100 0.008 0.000 0.800 206 P CB 0.000 31.694 31.700 -0.009 0.000 0.726