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_C 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 -0.014 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 2 T N 0.626 115.183 114.554 0.006 0.000 2.902 2 T HA 0.399 4.749 4.350 -0.000 0.000 0.283 2 T C -0.567 174.099 174.700 -0.056 0.000 1.009 2 T CA -0.645 61.456 62.100 0.001 0.000 1.051 2 T CB 1.058 69.982 68.868 0.094 0.000 0.999 2 T HN 0.339 nan 8.240 nan 0.000 0.474 3 D N 2.835 123.192 120.400 -0.073 0.000 2.393 3 D HA 0.140 4.780 4.640 -0.000 0.000 0.232 3 D C 0.616 176.806 176.300 -0.184 0.000 1.192 3 D CA -0.487 53.449 54.000 -0.108 0.000 0.882 3 D CB 0.583 41.348 40.800 -0.058 0.000 1.038 3 D HN 0.237 nan 8.370 nan 0.000 0.499 4 M N 1.433 120.796 119.600 -0.394 0.000 2.563 4 M HA 0.047 4.527 4.480 -0.000 0.000 0.231 4 M C 0.543 176.723 176.300 -0.200 0.000 1.136 4 M CA -0.005 54.934 55.300 -0.602 0.000 1.026 4 M CB -0.969 30.642 32.600 -1.648 0.000 1.597 4 M HN 0.141 nan 8.290 nan 0.000 0.495 5 S N 1.784 117.473 115.700 -0.018 0.000 2.702 5 S HA -0.036 4.434 4.470 -0.000 0.000 0.314 5 S C 1.246 175.928 174.600 0.137 0.000 1.244 5 S CA 0.518 58.815 58.200 0.162 0.000 1.058 5 S CB 0.101 63.349 63.200 0.079 0.000 0.783 5 S HN 0.517 nan 8.310 nan 0.000 0.503 6 R N 1.027 121.649 120.500 0.202 0.000 3.963 6 R HA -0.156 4.184 4.340 -0.000 0.000 0.394 6 R C -0.989 175.330 176.300 0.031 0.000 1.131 6 R CA 1.663 57.813 56.100 0.083 0.000 1.059 6 R CB -2.041 28.276 30.300 0.027 0.000 1.614 6 R HN 0.704 nan 8.270 nan 0.000 0.546 7 K N -0.737 119.737 120.400 0.123 0.000 2.350 7 K HA 0.871 5.191 4.320 -0.000 0.000 0.241 7 K C -0.857 175.827 176.600 0.140 0.000 0.994 7 K CA -0.482 55.823 56.287 0.030 0.000 0.839 7 K CB 2.140 34.603 32.500 -0.063 0.000 1.244 7 K HN 0.174 nan 8.250 nan 0.000 0.443 8 A N 1.091 123.904 122.820 -0.013 0.000 2.515 8 A HA 0.715 5.035 4.320 -0.000 0.000 0.296 8 A C -1.581 175.985 177.584 -0.031 0.000 1.094 8 A CA -0.711 51.369 52.037 0.072 0.000 0.718 8 A CB 0.588 19.596 19.000 0.014 0.000 1.307 8 A HN 0.484 nan 8.150 nan 0.000 0.408 9 F N 0.563 120.679 119.950 0.277 0.000 2.396 9 F HA 0.513 5.040 4.527 -0.000 0.000 0.343 9 F C 0.322 176.140 175.800 0.031 0.000 1.104 9 F CA -0.381 57.660 58.000 0.068 0.000 1.161 9 F CB 1.680 40.719 39.000 0.065 0.000 1.146 9 F HN 0.204 nan 8.300 nan 0.000 0.522 10 V N 4.482 124.428 119.914 0.054 0.000 2.409 10 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 10 V C -0.768 175.251 176.094 -0.124 0.000 1.020 10 V CA -0.894 61.457 62.300 0.085 0.000 0.848 10 V CB 1.244 33.154 31.823 0.145 0.000 0.990 10 V HN 0.477 nan 8.190 nan 0.000 0.430 11 F N 5.787 125.849 119.950 0.186 0.000 2.310 11 F HA 0.407 4.934 4.527 -0.000 0.000 0.365 11 F C -1.682 174.185 175.800 0.111 0.000 1.080 11 F CA -2.041 56.038 58.000 0.132 0.000 1.187 11 F CB 1.341 40.388 39.000 0.078 0.000 1.465 11 F HN 0.373 nan 8.300 nan 0.000 0.496 12 P HA -0.106 nan 4.420 nan 0.000 0.219 12 P C -0.496 176.876 177.300 0.120 0.000 1.150 12 P CA 1.292 64.487 63.100 0.158 0.000 0.814 12 P CB 0.196 31.990 31.700 0.155 0.000 0.787 13 K N -1.195 119.289 120.400 0.140 0.000 2.482 13 K HA 0.409 4.729 4.320 -0.000 0.000 0.257 13 K C -0.712 175.946 176.600 0.097 0.000 0.969 13 K CA -1.089 55.255 56.287 0.096 0.000 0.842 13 K CB 1.595 34.142 32.500 0.078 0.000 1.359 13 K HN -0.273 nan 8.250 nan 0.000 0.441 14 E N 1.411 121.650 120.200 0.065 0.000 2.465 14 E HA 0.028 4.378 4.350 -0.000 0.000 0.260 14 E C -0.815 175.827 176.600 0.070 0.000 0.980 14 E CA 0.332 56.766 56.400 0.056 0.000 0.927 14 E CB 0.486 30.212 29.700 0.044 0.000 0.934 14 E HN 0.671 nan 8.360 nan 0.000 0.459 15 S N 2.619 118.362 115.700 0.071 0.000 2.688 15 S HA 0.248 4.718 4.470 -0.000 0.000 0.275 15 S C -0.348 174.302 174.600 0.083 0.000 1.175 15 S CA -0.714 57.535 58.200 0.083 0.000 0.818 15 S CB 1.536 64.796 63.200 0.100 0.000 1.157 15 S HN 0.517 nan 8.310 nan 0.000 0.482 16 D N -0.979 119.487 120.400 0.109 0.000 2.474 16 D HA 0.329 4.969 4.640 -0.000 0.000 0.213 16 D C 0.856 177.292 176.300 0.227 0.000 1.120 16 D CA 0.609 54.698 54.000 0.149 0.000 0.836 16 D CB 0.703 41.581 40.800 0.132 0.000 1.019 16 D HN 0.593 nan 8.370 nan 0.000 0.507 17 T N -1.752 112.918 114.554 0.192 0.000 2.993 17 T HA 0.206 4.556 4.350 -0.000 0.000 0.260 17 T C 0.349 175.197 174.700 0.247 0.000 0.939 17 T CA -0.228 62.024 62.100 0.254 0.000 0.886 17 T CB 0.734 69.700 68.868 0.163 0.000 1.209 17 T HN -0.164 nan 8.240 nan 0.000 0.518 18 S N 2.635 118.439 115.700 0.173 0.000 2.475 18 S HA 0.700 5.169 4.470 -0.000 0.000 0.281 18 S C -0.909 173.844 174.600 0.254 0.000 1.198 18 S CA -0.751 57.539 58.200 0.150 0.000 1.063 18 S CB 0.291 63.597 63.200 0.178 0.000 0.972 18 S HN 0.573 nan 8.310 nan 0.000 0.486 19 Y N -0.612 119.721 120.300 0.054 0.000 2.741 19 Y HA 0.715 5.265 4.550 -0.000 0.000 0.339 19 Y C -1.848 174.051 175.900 -0.001 0.000 1.226 19 Y CA -1.414 56.704 58.100 0.031 0.000 1.072 19 Y CB 0.506 38.781 38.460 -0.309 0.000 1.331 19 Y HN 0.278 nan 8.280 nan 0.000 0.453 20 V N 1.627 121.615 119.914 0.125 0.000 2.604 20 V HA 0.630 4.750 4.120 -0.000 0.000 0.305 20 V C -0.614 175.547 176.094 0.113 0.000 1.043 20 V CA -0.670 61.575 62.300 -0.091 0.000 0.888 20 V CB 1.723 33.285 31.823 -0.436 0.000 0.995 20 V HN 0.817 nan 8.190 nan 0.000 0.429 21 S N 4.209 119.971 115.700 0.105 0.000 2.433 21 S HA 0.703 5.173 4.470 -0.000 0.000 0.310 21 S C -0.893 173.782 174.600 0.125 0.000 1.097 21 S CA -0.484 57.795 58.200 0.132 0.000 1.103 21 S CB 0.565 63.858 63.200 0.154 0.000 0.992 21 S HN 0.441 nan 8.310 nan 0.000 0.469 22 L N 5.540 126.829 121.223 0.111 0.000 2.289 22 L HA 0.556 4.896 4.340 -0.000 0.000 0.285 22 L C -0.063 176.871 176.870 0.107 0.000 1.049 22 L CA -0.138 54.801 54.840 0.165 0.000 0.804 22 L CB 1.355 43.544 42.059 0.217 0.000 1.195 22 L HN 0.532 nan 8.230 nan 0.000 0.428 23 K N 3.373 123.845 120.400 0.121 0.000 2.265 23 K HA 0.723 5.043 4.320 -0.000 0.000 0.267 23 K C -0.660 175.998 176.600 0.096 0.000 0.994 23 K CA -0.389 55.947 56.287 0.081 0.000 0.860 23 K CB 1.841 34.378 32.500 0.062 0.000 1.099 23 K HN 0.590 nan 8.250 nan 0.000 0.448 24 A N 4.035 126.908 122.820 0.089 0.000 2.288 24 A HA 0.523 4.843 4.320 -0.000 0.000 0.320 24 A C -1.960 175.680 177.584 0.093 0.000 1.217 24 A CA -1.364 50.739 52.037 0.110 0.000 0.840 24 A CB 0.590 19.678 19.000 0.147 0.000 1.179 24 A HN 0.377 nan 8.150 nan 0.000 0.504 25 P HA 0.110 nan 4.420 nan 0.000 0.259 25 P C -0.164 177.187 177.300 0.087 0.000 1.480 25 P CA -0.233 62.913 63.100 0.077 0.000 0.842 25 P CB -0.242 31.499 31.700 0.068 0.000 1.513 26 L N 0.269 121.554 121.223 0.104 0.000 2.456 26 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 26 L C 1.503 178.435 176.870 0.104 0.000 1.189 26 L CA 1.071 55.983 54.840 0.120 0.000 0.846 26 L CB 0.281 42.434 42.059 0.156 0.000 1.111 26 L HN -0.039 nan 8.230 nan 0.000 0.475 27 T N 2.438 117.055 114.554 0.104 0.000 3.272 27 T HA 0.184 4.534 4.350 -0.000 0.000 0.247 27 T C 0.535 175.292 174.700 0.095 0.000 0.990 27 T CA -0.116 62.036 62.100 0.088 0.000 1.213 27 T CB 0.165 69.077 68.868 0.073 0.000 1.124 27 T HN 0.375 nan 8.240 nan 0.000 0.401 28 K N 2.906 123.370 120.400 0.106 0.000 2.401 28 K HA 0.302 4.622 4.320 -0.000 0.000 0.278 28 K C -2.517 174.161 176.600 0.130 0.000 1.018 28 K CA -1.656 54.696 56.287 0.108 0.000 0.981 28 K CB 0.706 33.275 32.500 0.115 0.000 0.933 28 K HN 0.334 nan 8.250 nan 0.000 0.477 29 P HA 0.025 nan 4.420 nan 0.000 0.269 29 P C -0.508 176.904 177.300 0.186 0.000 1.215 29 P CA -0.387 62.796 63.100 0.139 0.000 0.780 29 P CB 0.397 32.155 31.700 0.098 0.000 0.898 30 L N 3.442 124.811 121.223 0.242 0.000 2.290 30 L HA 0.218 4.558 4.340 -0.000 0.000 0.284 30 L C 1.398 178.522 176.870 0.423 0.000 1.078 30 L CA 0.626 55.666 54.840 0.334 0.000 0.815 30 L CB 0.317 42.605 42.059 0.382 0.000 1.162 30 L HN 0.342 nan 8.230 nan 0.000 0.435 31 K N 2.314 122.922 120.400 0.347 0.000 2.358 31 K HA 0.590 4.910 4.320 -0.000 0.000 0.200 31 K C -0.273 176.389 176.600 0.103 0.000 1.030 31 K CA 0.048 56.494 56.287 0.266 0.000 1.097 31 K CB 0.858 33.437 32.500 0.132 0.000 0.862 31 K HN 0.678 nan 8.250 nan 0.000 0.534 32 A N 1.124 124.128 122.820 0.307 0.000 2.590 32 A HA 0.618 4.938 4.320 -0.000 0.000 0.294 32 A C -1.713 176.141 177.584 0.450 0.000 1.046 32 A CA -0.905 51.242 52.037 0.184 0.000 0.684 32 A CB 0.780 19.800 19.000 0.033 0.000 1.279 32 A HN 0.180 nan 8.150 nan 0.000 0.415 33 F N -1.569 118.563 119.950 0.305 0.000 2.741 33 F HA 0.866 5.393 4.527 0.000 0.000 0.311 33 F C -0.796 175.075 175.800 0.118 0.000 1.149 33 F CA -0.593 57.535 58.000 0.213 0.000 0.930 33 F CB 1.199 40.336 39.000 0.228 0.000 1.312 33 F HN 0.539 nan 8.300 nan 0.000 0.450 34 T N 1.850 116.588 114.554 0.306 0.000 2.886 34 T HA 0.697 5.047 4.350 -0.000 0.000 0.292 34 T C -1.524 173.370 174.700 0.322 0.000 1.012 34 T CA -0.703 61.472 62.100 0.124 0.000 0.982 34 T CB 1.988 70.700 68.868 -0.260 0.000 1.018 34 T HN 0.650 nan 8.240 nan 0.000 0.451 35 V N 2.013 122.013 119.914 0.143 0.000 2.531 35 V HA 0.561 4.681 4.120 -0.000 0.000 0.301 35 V C -0.478 175.515 176.094 -0.170 0.000 1.034 35 V CA -0.699 61.577 62.300 -0.040 0.000 0.865 35 V CB 1.648 33.266 31.823 -0.341 0.000 0.995 35 V HN 1.081 nan 8.190 nan 0.000 0.424 36 c N 5.945 124.481 118.600 -0.106 0.000 2.634 36 c HA 0.988 5.558 4.570 -0.000 0.000 0.313 36 c C -0.502 173.422 174.090 -0.276 0.000 1.198 36 c CA -0.712 55.467 56.329 -0.249 0.000 1.605 36 c CB 1.032 43.485 42.510 -0.095 0.000 2.196 36 c HN 0.900 nan 8.230 nan 0.000 0.486 37 L N 0.184 121.131 121.223 -0.461 0.000 2.869 37 L HA 0.613 4.953 4.340 -0.000 0.000 0.265 37 L C -1.189 175.420 176.870 -0.434 0.000 1.011 37 L CA -0.544 54.104 54.840 -0.320 0.000 0.913 37 L CB 0.888 42.861 42.059 -0.144 0.000 1.490 37 L HN 0.689 nan 8.230 nan 0.000 0.410 38 H N 0.279 119.143 119.070 -0.343 0.000 2.492 38 H HA 0.869 5.425 4.556 -0.000 0.000 0.345 38 H C -1.230 173.868 175.328 -0.383 0.000 1.136 38 H CA 0.123 55.798 56.048 -0.621 0.000 1.202 38 H CB 1.757 30.646 29.762 -1.456 0.000 1.524 38 H HN 0.702 nan 8.280 nan 0.000 0.506 39 F N 1.128 120.906 119.950 -0.287 0.000 2.685 39 F HA 0.538 5.065 4.527 -0.000 0.000 0.315 39 F C -2.312 173.593 175.800 0.176 0.000 1.126 39 F CA -1.169 56.833 58.000 0.004 0.000 0.950 39 F CB 1.447 40.517 39.000 0.118 0.000 1.360 39 F HN 0.415 nan 8.300 nan 0.000 0.469 40 Y N 1.335 121.776 120.300 0.235 0.000 2.298 40 Y HA 0.600 5.150 4.550 -0.000 0.000 0.322 40 Y C -1.259 174.734 175.900 0.155 0.000 1.138 40 Y CA -1.027 57.144 58.100 0.118 0.000 1.127 40 Y CB 1.367 40.008 38.460 0.302 0.000 1.178 40 Y HN 1.091 nan 8.280 nan 0.000 0.428 41 T N 3.762 118.377 114.554 0.101 0.000 2.868 41 T HA 0.415 4.765 4.350 -0.000 0.000 0.306 41 T C -0.260 174.320 174.700 -0.200 0.000 1.224 41 T CA -0.443 61.558 62.100 -0.166 0.000 1.012 41 T CB 1.548 70.232 68.868 -0.306 0.000 1.221 41 T HN 0.691 nan 8.240 nan 0.000 0.499 42 E N 1.944 122.009 120.200 -0.225 0.000 2.465 42 E HA 0.136 4.486 4.350 -0.000 0.000 0.195 42 E C 1.013 177.536 176.600 -0.129 0.000 1.028 42 E CA -0.098 56.213 56.400 -0.148 0.000 0.899 42 E CB 0.286 29.912 29.700 -0.123 0.000 1.032 42 E HN 0.305 nan 8.360 nan 0.000 0.468 43 L N 0.546 121.644 121.223 -0.208 0.000 2.376 43 L HA -0.063 4.276 4.340 -0.000 0.000 0.219 43 L C 2.032 178.917 176.870 0.025 0.000 1.133 43 L CA 1.309 56.074 54.840 -0.125 0.000 0.816 43 L CB -0.438 41.467 42.059 -0.258 0.000 0.933 43 L HN 0.013 nan 8.230 nan 0.000 0.449 44 S N -0.618 115.055 115.700 -0.045 0.000 2.400 44 S HA -0.203 4.267 4.470 -0.000 0.000 0.232 44 S C 2.122 176.817 174.600 0.158 0.000 1.025 44 S CA 1.420 59.581 58.200 -0.065 0.000 0.993 44 S CB -0.392 62.516 63.200 -0.486 0.000 0.808 44 S HN 0.695 nan 8.310 nan 0.000 0.478 45 S N 1.371 117.121 115.700 0.083 0.000 2.406 45 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 45 S C 1.921 176.587 174.600 0.111 0.000 1.020 45 S CA 1.325 59.584 58.200 0.099 0.000 0.965 45 S CB -0.694 62.539 63.200 0.054 0.000 0.798 45 S HN 0.712 nan 8.310 nan 0.000 0.488 46 T N -0.421 114.197 114.554 0.107 0.000 3.018 46 T HA 0.368 4.718 4.350 -0.000 0.000 0.246 46 T C 0.543 175.317 174.700 0.123 0.000 1.026 46 T CA -0.059 62.099 62.100 0.095 0.000 1.081 46 T CB -0.051 68.854 68.868 0.062 0.000 0.970 46 T HN 0.767 nan 8.240 nan 0.000 0.475 47 R N -0.787 119.818 120.500 0.175 0.000 2.764 47 R HA 0.649 4.989 4.340 -0.000 0.000 0.276 47 R C -0.307 176.169 176.300 0.294 0.000 1.021 47 R CA -0.906 55.312 56.100 0.196 0.000 0.870 47 R CB 0.262 30.653 30.300 0.152 0.000 1.293 47 R HN 0.088 nan 8.270 nan 0.000 0.469 48 G N -0.390 108.551 108.800 0.234 0.000 2.528 48 G HA2 0.585 4.545 3.960 -0.000 0.000 0.289 48 G HA3 0.585 4.545 3.960 -0.000 0.000 0.289 48 G C -1.296 173.636 174.900 0.053 0.000 1.192 48 G CA -0.504 44.677 45.100 0.134 0.000 0.921 48 G HN 0.694 nan 8.290 nan 0.000 0.512 49 Y N -2.008 117.963 120.300 -0.547 0.000 2.604 49 Y HA 0.672 5.222 4.550 -0.000 0.000 0.331 49 Y C -0.344 175.011 175.900 -0.908 0.000 1.158 49 Y CA -1.462 56.325 58.100 -0.522 0.000 1.056 49 Y CB 1.074 39.387 38.460 -0.245 0.000 1.330 49 Y HN 0.621 nan 8.280 nan 0.000 0.457 50 S N 1.674 117.270 115.700 -0.173 0.000 2.513 50 S HA 0.482 4.952 4.470 -0.000 0.000 0.276 50 S C 0.214 174.830 174.600 0.026 0.000 1.254 50 S CA -0.513 57.708 58.200 0.035 0.000 1.053 50 S CB 0.210 63.546 63.200 0.227 0.000 0.958 50 S HN 0.735 nan 8.310 nan 0.000 0.491 51 I N 3.331 123.923 120.570 0.037 0.000 2.628 51 I HA 0.318 4.488 4.170 -0.000 0.000 0.255 51 I C -0.009 176.214 176.117 0.176 0.000 1.119 51 I CA 0.361 61.659 61.300 -0.004 0.000 1.448 51 I CB 0.216 38.130 38.000 -0.143 0.000 1.133 51 I HN 0.634 nan 8.210 nan 0.000 0.438 52 F N 0.539 120.528 119.950 0.065 0.000 2.787 52 F HA 0.432 4.959 4.527 -0.000 0.000 0.340 52 F C -0.608 175.262 175.800 0.115 0.000 1.232 52 F CA -0.617 57.440 58.000 0.094 0.000 1.051 52 F CB 1.480 40.548 39.000 0.113 0.000 1.330 52 F HN -0.367 nan 8.300 nan 0.000 0.522 53 S N 5.932 121.477 115.700 -0.259 0.000 2.456 53 S HA 0.477 4.947 4.470 -0.000 0.000 0.316 53 S C -1.782 172.633 174.600 -0.308 0.000 1.089 53 S CA -0.286 57.808 58.200 -0.175 0.000 1.101 53 S CB 0.504 63.650 63.200 -0.091 0.000 0.995 53 S HN 0.594 nan 8.310 nan 0.000 0.468 54 Y N 4.416 124.536 120.300 -0.300 0.000 2.376 54 Y HA 0.653 5.203 4.550 0.000 0.000 0.326 54 Y C -0.349 175.467 175.900 -0.140 0.000 0.970 54 Y CA -0.557 57.387 58.100 -0.259 0.000 1.248 54 Y CB 0.782 39.138 38.460 -0.173 0.000 1.117 54 Y HN 0.784 nan 8.280 nan 0.000 0.476 55 A N 3.985 126.670 122.820 -0.225 0.000 2.337 55 A HA 0.858 5.178 4.320 -0.000 0.000 0.331 55 A C -0.540 177.036 177.584 -0.013 0.000 1.137 55 A CA -0.571 51.413 52.037 -0.089 0.000 0.807 55 A CB 1.352 20.282 19.000 -0.117 0.000 1.250 55 A HN 0.631 nan 8.150 nan 0.000 0.468 56 T N 0.606 115.266 114.554 0.177 0.000 2.942 56 T HA 0.310 4.660 4.350 -0.000 0.000 0.289 56 T C 1.011 175.885 174.700 0.291 0.000 1.044 56 T CA -0.739 61.523 62.100 0.269 0.000 1.023 56 T CB 1.375 70.338 68.868 0.158 0.000 1.123 56 T HN 0.606 nan 8.240 nan 0.000 0.512 57 K N 1.107 121.509 120.400 0.002 0.000 2.211 57 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 57 K C 1.847 178.427 176.600 -0.034 0.000 1.047 57 K CA 1.295 57.479 56.287 -0.173 0.000 0.935 57 K CB 0.046 32.321 32.500 -0.376 0.000 0.728 57 K HN 0.410 nan 8.250 nan 0.000 0.452 58 R N 0.199 120.701 120.500 0.003 0.000 2.189 58 R HA 0.021 4.361 4.340 -0.000 0.000 0.203 58 R C 0.613 176.938 176.300 0.043 0.000 1.012 58 R CA 0.295 56.406 56.100 0.018 0.000 1.015 58 R CB 0.272 30.586 30.300 0.024 0.000 0.938 58 R HN 0.015 nan 8.270 nan 0.000 0.472 59 Q N 0.718 120.560 119.800 0.069 0.000 2.269 59 Q HA 0.040 4.380 4.340 -0.000 0.000 0.263 59 Q C -0.574 175.460 176.000 0.057 0.000 0.983 59 Q CA -0.423 55.415 55.803 0.059 0.000 0.777 59 Q CB 1.550 30.337 28.738 0.081 0.000 1.273 59 Q HN 0.085 nan 8.270 nan 0.000 0.440 60 D N 2.211 122.625 120.400 0.023 0.000 2.269 60 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 60 D C -0.391 175.904 176.300 -0.008 0.000 0.963 60 D CA 0.554 54.559 54.000 0.008 0.000 0.864 60 D CB 0.261 41.053 40.800 -0.015 0.000 0.936 60 D HN 0.382 nan 8.370 nan 0.000 0.505 61 N N 0.650 119.337 118.700 -0.022 0.000 2.806 61 N HA 0.080 4.820 4.740 -0.000 0.000 0.315 61 N C 0.607 176.085 175.510 -0.054 0.000 1.738 61 N CA -0.190 52.832 53.050 -0.046 0.000 0.993 61 N CB 1.233 39.663 38.487 -0.095 0.000 1.324 61 N HN 0.130 nan 8.380 nan 0.000 0.493 62 E N 0.750 120.968 120.200 0.030 0.000 2.047 62 E HA 0.120 4.470 4.350 -0.000 0.000 0.191 62 E C -0.211 176.328 176.600 -0.102 0.000 0.987 62 E CA 1.236 57.665 56.400 0.049 0.000 0.799 62 E CB 0.304 30.160 29.700 0.261 0.000 0.752 62 E HN 0.385 nan 8.360 nan 0.000 0.449 63 I N 0.950 121.490 120.570 -0.050 0.000 2.478 63 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 63 I C -1.435 174.699 176.117 0.028 0.000 1.042 63 I CA -1.041 60.150 61.300 -0.180 0.000 1.067 63 I CB 2.082 39.828 38.000 -0.422 0.000 1.233 63 I HN -0.021 nan 8.210 nan 0.000 0.431 64 L N 8.336 129.549 121.223 -0.017 0.000 2.446 64 L HA 0.595 4.935 4.340 -0.000 0.000 0.268 64 L C -1.187 175.843 176.870 0.267 0.000 0.975 64 L CA -0.061 54.857 54.840 0.130 0.000 0.848 64 L CB 1.459 43.541 42.059 0.038 0.000 1.225 64 L HN 0.415 nan 8.230 nan 0.000 0.410 65 I N 5.307 126.140 120.570 0.437 0.000 2.315 65 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 65 I C -0.951 175.428 176.117 0.436 0.000 1.006 65 I CA -0.301 61.309 61.300 0.517 0.000 1.265 65 I CB 1.086 39.375 38.000 0.481 0.000 1.387 65 I HN 0.540 nan 8.210 nan 0.000 0.475 66 F N 6.736 126.820 119.950 0.222 0.000 2.591 66 F HA 0.424 4.951 4.527 -0.000 0.000 0.309 66 F C -1.471 174.348 175.800 0.032 0.000 1.098 66 F CA -0.754 57.290 58.000 0.074 0.000 0.937 66 F CB 2.264 41.277 39.000 0.022 0.000 1.250 66 F HN 0.443 nan 8.300 nan 0.000 0.447 67 W N 6.443 127.188 121.300 -0.925 0.000 2.314 67 W HA 0.511 5.171 4.660 -0.000 0.000 0.310 67 W C -1.149 174.967 176.519 -0.671 0.000 1.075 67 W CA -0.692 56.151 57.345 -0.837 0.000 1.253 67 W CB 1.624 30.232 29.460 -1.421 0.000 1.238 67 W HN 0.657 nan 8.180 nan 0.000 0.440 68 S N 5.441 120.751 115.700 -0.651 0.000 2.462 68 S HA 0.294 4.764 4.470 -0.000 0.000 0.294 68 S C -0.272 174.035 174.600 -0.488 0.000 1.144 68 S CA -0.775 57.267 58.200 -0.263 0.000 1.088 68 S CB 2.024 65.211 63.200 -0.022 0.000 1.009 68 S HN 0.557 nan 8.310 nan 0.000 0.484 69 K N 1.707 122.037 120.400 -0.116 0.000 2.489 69 K HA -0.048 4.272 4.320 -0.000 0.000 0.278 69 K C -0.410 176.157 176.600 -0.055 0.000 1.000 69 K CA 0.665 56.969 56.287 0.028 0.000 1.012 69 K CB -0.036 32.535 32.500 0.118 0.000 0.903 69 K HN 0.785 nan 8.250 nan 0.000 0.485 70 D N 2.023 122.436 120.400 0.021 0.000 3.059 70 D HA -0.235 4.405 4.640 -0.000 0.000 0.220 70 D C 0.491 176.724 176.300 -0.111 0.000 1.169 70 D CA 1.454 55.452 54.000 -0.002 0.000 0.902 70 D CB -0.923 39.886 40.800 0.014 0.000 1.116 70 D HN 0.566 nan 8.370 nan 0.000 0.417 71 I N -1.801 118.599 120.570 -0.284 0.000 3.669 71 I HA 0.429 4.599 4.170 -0.000 0.000 0.255 71 I C 1.543 177.363 176.117 -0.495 0.000 1.144 71 I CA 0.574 61.680 61.300 -0.323 0.000 1.447 71 I CB 0.559 38.380 38.000 -0.299 0.000 1.622 71 I HN 0.223 nan 8.210 nan 0.000 0.435 72 G N -0.139 108.057 108.800 -1.006 0.000 2.291 72 G HA2 0.023 3.983 3.960 -0.000 0.000 0.249 72 G HA3 0.023 3.983 3.960 -0.000 0.000 0.249 72 G C -1.731 172.439 174.900 -1.217 0.000 1.340 72 G CA -0.856 43.465 45.100 -1.300 0.000 1.017 72 G HN -0.034 nan 8.290 nan 0.000 0.470 73 Y N 1.175 121.234 120.300 -0.402 0.000 2.359 73 Y HA 0.553 5.103 4.550 -0.000 0.000 0.330 73 Y C 1.110 176.923 175.900 -0.146 0.000 1.143 73 Y CA 0.528 58.519 58.100 -0.182 0.000 1.318 73 Y CB 1.681 39.990 38.460 -0.251 0.000 1.234 73 Y HN 0.626 nan 8.280 nan 0.000 0.522 74 S N 4.647 120.437 115.700 0.150 0.000 2.454 74 S HA 0.621 5.091 4.470 -0.000 0.000 0.306 74 S C -1.382 173.430 174.600 0.353 0.000 1.100 74 S CA -0.571 57.729 58.200 0.167 0.000 1.087 74 S CB 0.401 63.669 63.200 0.114 0.000 1.019 74 S HN 0.459 nan 8.310 nan 0.000 0.480 75 F N 3.410 123.453 119.950 0.155 0.000 2.493 75 F HA 0.633 5.160 4.527 -0.000 0.000 0.329 75 F C -0.530 175.344 175.800 0.123 0.000 1.126 75 F CA -0.235 57.909 58.000 0.240 0.000 0.937 75 F CB 2.017 41.260 39.000 0.404 0.000 1.146 75 F HN 0.614 nan 8.300 nan 0.000 0.442 76 T N 5.744 120.063 114.554 -0.392 0.000 2.841 76 T HA 0.631 4.980 4.350 -0.000 0.000 0.285 76 T C -1.187 173.153 174.700 -0.600 0.000 0.991 76 T CA -0.611 61.252 62.100 -0.395 0.000 0.966 76 T CB 1.618 70.353 68.868 -0.222 0.000 0.962 76 T HN 0.333 nan 8.240 nan 0.000 0.438 77 V N 2.143 121.721 119.914 -0.561 0.000 2.487 77 V HA 0.663 4.783 4.120 -0.000 0.000 0.298 77 V C 1.001 176.733 176.094 -0.604 0.000 1.028 77 V CA -0.459 61.474 62.300 -0.613 0.000 0.860 77 V CB 1.317 32.648 31.823 -0.821 0.000 0.991 77 V HN 1.215 nan 8.190 nan 0.000 0.427 78 G N 3.517 111.990 108.800 -0.544 0.000 2.341 78 G HA2 0.041 4.001 3.960 -0.000 0.000 0.292 78 G HA3 0.041 4.001 3.960 -0.000 0.000 0.292 78 G C 1.241 175.922 174.900 -0.366 0.000 1.021 78 G CA 1.046 45.801 45.100 -0.575 0.000 0.905 78 G HN 2.319 nan 8.290 nan 0.000 0.508 79 G N -2.217 106.430 108.800 -0.256 0.000 2.253 79 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.251 79 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.251 79 G C 0.601 175.390 174.900 -0.186 0.000 0.998 79 G CA 0.711 45.702 45.100 -0.182 0.000 0.621 79 G HN 1.741 nan 8.290 nan 0.000 0.524 80 S N 0.833 116.394 115.700 -0.231 0.000 2.513 80 S HA 0.536 5.006 4.470 -0.000 0.000 0.276 80 S C -0.064 174.433 174.600 -0.172 0.000 1.254 80 S CA -0.245 57.847 58.200 -0.179 0.000 1.053 80 S CB 1.898 64.999 63.200 -0.164 0.000 0.958 80 S HN 0.519 nan 8.310 nan 0.000 0.491 81 E N 3.067 123.190 120.200 -0.128 0.000 2.183 81 E HA 0.602 4.952 4.350 -0.000 0.000 0.271 81 E C -0.882 175.671 176.600 -0.079 0.000 0.919 81 E CA -0.719 55.617 56.400 -0.106 0.000 0.781 81 E CB 0.830 30.462 29.700 -0.114 0.000 1.140 81 E HN 0.685 nan 8.360 nan 0.000 0.402 82 I N 0.371 120.914 120.570 -0.045 0.000 2.892 82 I HA 0.515 4.685 4.170 -0.000 0.000 0.306 82 I C -1.404 174.615 176.117 -0.164 0.000 1.078 82 I CA -1.324 59.906 61.300 -0.117 0.000 1.032 82 I CB 1.386 39.299 38.000 -0.145 0.000 1.229 82 I HN 0.313 nan 8.210 nan 0.000 0.435 83 L N 3.098 124.141 121.223 -0.301 0.000 2.334 83 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 83 L C -1.070 175.476 176.870 -0.540 0.000 1.013 83 L CA -0.064 54.601 54.840 -0.291 0.000 0.816 83 L CB 1.394 43.324 42.059 -0.215 0.000 1.278 83 L HN 0.437 nan 8.230 nan 0.000 0.431 84 F N 0.805 120.633 119.950 -0.203 0.000 2.443 84 F HA 0.378 4.905 4.527 -0.000 0.000 0.369 84 F C 0.467 176.178 175.800 -0.148 0.000 1.090 84 F CA -0.882 56.993 58.000 -0.207 0.000 1.129 84 F CB 0.914 39.670 39.000 -0.406 0.000 1.367 84 F HN 0.396 nan 8.300 nan 0.000 0.465 85 E N 1.438 121.627 120.200 -0.017 0.000 2.481 85 E HA 0.241 4.591 4.350 -0.000 0.000 0.263 85 E C -0.722 175.891 176.600 0.021 0.000 0.992 85 E CA 0.442 56.811 56.400 -0.052 0.000 0.938 85 E CB 0.686 30.357 29.700 -0.050 0.000 0.933 85 E HN 0.258 nan 8.360 nan 0.000 0.453 86 V N 5.806 125.709 119.914 -0.018 0.000 2.462 86 V HA 0.313 4.433 4.120 -0.000 0.000 0.288 86 V C -2.271 173.885 176.094 0.103 0.000 1.020 86 V CA -1.499 60.863 62.300 0.103 0.000 0.857 86 V CB 1.507 33.475 31.823 0.242 0.000 1.013 86 V HN 0.630 nan 8.190 nan 0.000 0.431 87 P HA 0.476 nan 4.420 nan 0.000 0.282 87 P C -0.133 177.227 177.300 0.101 0.000 1.259 87 P CA -0.443 62.704 63.100 0.079 0.000 0.826 87 P CB 0.526 32.255 31.700 0.047 0.000 1.064 88 E N -0.864 119.392 120.200 0.093 0.000 2.246 88 E HA -0.181 4.169 4.350 -0.000 0.000 0.211 88 E C -0.847 175.812 176.600 0.098 0.000 1.278 88 E CA -0.097 56.353 56.400 0.083 0.000 0.694 88 E CB -2.070 27.666 29.700 0.061 0.000 1.166 88 E HN 0.114 nan 8.360 nan 0.000 0.370 89 V N 1.277 121.265 119.914 0.124 0.000 2.763 89 V HA 0.260 4.380 4.120 -0.000 0.000 0.306 89 V C 0.589 176.716 176.094 0.055 0.000 1.059 89 V CA 1.160 63.520 62.300 0.100 0.000 1.138 89 V CB 1.571 33.437 31.823 0.073 0.000 0.940 89 V HN 0.590 nan 8.190 nan 0.000 0.489 90 T N 4.393 118.971 114.554 0.040 0.000 2.925 90 T HA 0.366 4.715 4.350 -0.000 0.000 0.285 90 T C -0.562 174.154 174.700 0.027 0.000 1.021 90 T CA -0.263 61.856 62.100 0.032 0.000 1.042 90 T CB 1.514 70.400 68.868 0.031 0.000 1.037 90 T HN 0.861 nan 8.240 nan 0.000 0.481 91 V N 4.407 124.349 119.914 0.047 0.000 2.326 91 V HA 0.709 4.829 4.120 -0.000 0.000 0.249 91 V C -0.108 176.053 176.094 0.111 0.000 1.114 91 V CA 0.553 62.913 62.300 0.100 0.000 1.028 91 V CB -1.177 30.707 31.823 0.101 0.000 1.170 91 V HN 1.086 nan 8.190 nan 0.000 0.494 92 A N 6.785 129.639 122.820 0.056 0.000 2.586 92 A HA 0.830 5.150 4.320 -0.000 0.000 0.291 92 A C -3.201 174.118 177.584 -0.441 0.000 1.062 92 A CA -1.326 50.582 52.037 -0.215 0.000 0.666 92 A CB 1.404 20.323 19.000 -0.136 0.000 1.281 92 A HN 0.547 nan 8.150 nan 0.000 0.421 93 P HA 0.314 nan 4.420 nan 0.000 0.265 93 P C -0.719 176.391 177.300 -0.316 0.000 1.187 93 P CA 0.161 62.948 63.100 -0.522 0.000 0.766 93 P CB 0.507 32.050 31.700 -0.262 0.000 0.820 94 V N 3.248 122.884 119.914 -0.464 0.000 2.680 94 V HA 0.317 4.437 4.120 -0.000 0.000 0.309 94 V C -0.148 175.705 176.094 -0.403 0.000 1.052 94 V CA -0.524 61.531 62.300 -0.409 0.000 0.908 94 V CB 1.752 33.243 31.823 -0.552 0.000 1.001 94 V HN 0.623 nan 8.190 nan 0.000 0.431 95 H N 5.569 124.397 119.070 -0.404 0.000 2.466 95 H HA 0.685 5.241 4.556 -0.000 0.000 0.338 95 H C -1.103 173.998 175.328 -0.379 0.000 1.091 95 H CA -0.506 55.188 56.048 -0.589 0.000 1.207 95 H CB 1.866 31.206 29.762 -0.702 0.000 1.466 95 H HN 0.762 nan 8.280 nan 0.000 0.493 96 I N 2.113 122.171 120.570 -0.853 0.000 2.730 96 I HA 0.470 4.640 4.170 -0.000 0.000 0.298 96 I C -1.258 174.369 176.117 -0.817 0.000 1.089 96 I CA -0.765 60.110 61.300 -0.707 0.000 1.041 96 I CB 1.984 39.622 38.000 -0.603 0.000 1.235 96 I HN 0.390 nan 8.210 nan 0.000 0.423 97 c N 3.199 121.401 118.600 -0.665 0.000 2.498 97 c HA 0.835 5.405 4.570 -0.000 0.000 0.316 97 c C 0.135 173.843 174.090 -0.637 0.000 1.209 97 c CA -0.105 55.883 56.329 -0.568 0.000 1.518 97 c CB 1.803 44.002 42.510 -0.519 0.000 2.147 97 c HN 0.892 nan 8.230 nan 0.000 0.483 98 T N 1.890 116.121 114.554 -0.539 0.000 2.952 98 T HA 0.770 5.120 4.350 -0.000 0.000 0.305 98 T C -0.810 173.704 174.700 -0.309 0.000 1.064 98 T CA -0.182 61.578 62.100 -0.566 0.000 1.008 98 T CB 1.172 69.602 68.868 -0.731 0.000 1.078 98 T HN 0.981 nan 8.240 nan 0.000 0.459 99 S N 3.398 118.916 115.700 -0.304 0.000 2.595 99 S HA 0.848 5.318 4.470 -0.000 0.000 0.281 99 S C -1.718 172.773 174.600 -0.182 0.000 1.117 99 S CA -0.920 57.115 58.200 -0.275 0.000 0.873 99 S CB 1.797 64.855 63.200 -0.237 0.000 1.108 99 S HN 0.929 nan 8.310 nan 0.000 0.477 100 W N 1.447 122.385 121.300 -0.604 0.000 3.256 100 W HA 0.651 5.311 4.660 -0.000 0.000 0.324 100 W C -1.812 174.550 176.519 -0.261 0.000 1.196 100 W CA -0.374 56.759 57.345 -0.354 0.000 1.206 100 W CB 1.350 30.612 29.460 -0.330 0.000 1.385 100 W HN 0.947 nan 8.180 nan 0.000 0.522 101 E N 3.772 123.371 120.200 -1.000 0.000 2.218 101 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 101 E C 0.122 175.931 176.600 -1.319 0.000 0.879 101 E CA -0.136 55.685 56.400 -0.966 0.000 0.762 101 E CB 2.421 31.863 29.700 -0.430 0.000 1.166 101 E HN 0.464 nan 8.360 nan 0.000 0.415 102 S N 3.472 118.367 115.700 -1.342 0.000 2.356 102 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 102 S C 1.884 176.316 174.600 -0.280 0.000 1.032 102 S CA 1.841 59.618 58.200 -0.704 0.000 1.005 102 S CB -0.203 62.859 63.200 -0.229 0.000 0.867 102 S HN 0.642 nan 8.310 nan 0.000 0.449 103 A N 0.790 123.470 122.820 -0.234 0.000 1.958 103 A HA -0.132 4.188 4.320 -0.000 0.000 0.221 103 A C 2.392 179.918 177.584 -0.097 0.000 1.178 103 A CA 2.679 54.645 52.037 -0.118 0.000 0.642 103 A CB -0.850 18.091 19.000 -0.099 0.000 0.816 103 A HN 0.873 nan 8.150 nan 0.000 0.453 104 S N -4.110 111.504 115.700 -0.143 0.000 2.524 104 S HA 0.434 4.904 4.470 -0.000 0.000 0.222 104 S C 1.477 176.038 174.600 -0.064 0.000 1.040 104 S CA 1.105 59.252 58.200 -0.087 0.000 0.915 104 S CB 0.231 63.380 63.200 -0.085 0.000 0.831 104 S HN 2.004 nan 8.310 nan 0.000 0.492 105 G N 1.545 110.269 108.800 -0.127 0.000 2.179 105 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 105 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 105 G C 0.014 174.937 174.900 0.037 0.000 0.977 105 G CA 0.180 45.280 45.100 -0.000 0.000 0.641 105 G HN 0.588 nan 8.290 nan 0.000 0.533 106 I N 1.478 122.017 120.570 -0.051 0.000 2.533 106 I HA 0.368 4.538 4.170 -0.000 0.000 0.284 106 I C 1.043 177.202 176.117 0.069 0.000 1.109 106 I CA -0.269 61.039 61.300 0.014 0.000 1.412 106 I CB 1.134 39.121 38.000 -0.023 0.000 1.396 106 I HN 0.201 nan 8.210 nan 0.000 0.543 107 V N 3.659 123.684 119.914 0.186 0.000 2.581 107 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 107 V C -0.454 175.727 176.094 0.144 0.000 1.041 107 V CA -0.568 61.869 62.300 0.229 0.000 0.907 107 V CB 1.809 33.901 31.823 0.449 0.000 0.994 107 V HN 0.730 nan 8.190 nan 0.000 0.442 108 E N 3.207 123.422 120.200 0.025 0.000 2.212 108 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 108 E C -1.893 174.607 176.600 -0.166 0.000 0.902 108 E CA -0.485 55.908 56.400 -0.010 0.000 0.779 108 E CB 2.894 32.678 29.700 0.140 0.000 1.172 108 E HN 0.746 nan 8.360 nan 0.000 0.409 109 F N 2.352 121.965 119.950 -0.562 0.000 2.539 109 F HA 0.380 4.907 4.527 -0.000 0.000 0.328 109 F C -1.708 173.716 175.800 -0.627 0.000 1.148 109 F CA -0.599 56.933 58.000 -0.780 0.000 0.940 109 F CB 0.918 38.878 39.000 -1.733 0.000 1.194 109 F HN 0.418 nan 8.300 nan 0.000 0.438 110 W N 6.271 127.159 121.300 -0.687 0.000 2.417 110 W HA 0.680 5.340 4.660 -0.000 0.000 0.315 110 W C -1.374 174.851 176.519 -0.489 0.000 1.045 110 W CA -1.037 56.027 57.345 -0.468 0.000 1.221 110 W CB 1.733 30.937 29.460 -0.425 0.000 1.309 110 W HN 0.159 nan 8.180 nan 0.000 0.453 111 V N 4.401 124.220 119.914 -0.157 0.000 2.357 111 V HA 0.187 4.307 4.120 -0.000 0.000 0.284 111 V C -0.103 175.879 176.094 -0.187 0.000 1.018 111 V CA -0.969 61.239 62.300 -0.154 0.000 0.841 111 V CB 1.366 33.170 31.823 -0.031 0.000 0.991 111 V HN 0.649 nan 8.190 nan 0.000 0.437 112 D N 4.489 124.741 120.400 -0.247 0.000 2.708 112 D HA -0.206 4.434 4.640 -0.000 0.000 0.236 112 D C 1.331 177.011 176.300 -1.033 0.000 1.146 112 D CA 1.697 55.411 54.000 -0.477 0.000 0.662 112 D CB -0.963 39.731 40.800 -0.176 0.000 1.059 112 D HN 1.400 nan 8.370 nan 0.000 0.428 113 G N -1.094 107.163 108.800 -0.905 0.000 2.176 113 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.253 113 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.253 113 G C 0.197 175.062 174.900 -0.058 0.000 0.979 113 G CA 0.537 45.239 45.100 -0.664 0.000 0.641 113 G HN 0.337 nan 8.290 nan 0.000 0.530 114 K N 1.165 121.503 120.400 -0.103 0.000 2.206 114 K HA 0.522 4.842 4.320 -0.000 0.000 0.264 114 K C -2.777 173.597 176.600 -0.376 0.000 0.967 114 K CA -2.078 54.126 56.287 -0.138 0.000 0.844 114 K CB 2.540 34.954 32.500 -0.144 0.000 1.099 114 K HN 0.108 nan 8.250 nan 0.000 0.441 115 P HA 0.230 nan 4.420 nan 0.000 0.280 115 P C -0.205 176.693 177.300 -0.670 0.000 1.244 115 P CA -0.481 61.779 63.100 -1.399 0.000 0.784 115 P CB 0.718 31.380 31.700 -1.731 0.000 0.913 116 R N 1.515 121.680 120.500 -0.558 0.000 2.583 116 R HA 0.317 4.657 4.340 -0.000 0.000 0.268 116 R C 0.345 176.521 176.300 -0.207 0.000 1.101 116 R CA -1.085 54.860 56.100 -0.258 0.000 1.180 116 R CB 0.127 30.321 30.300 -0.176 0.000 1.128 116 R HN 0.298 nan 8.270 nan 0.000 0.568 117 V N 1.543 121.433 119.914 -0.041 0.000 3.287 117 V HA -0.018 4.102 4.120 -0.000 0.000 0.306 117 V C 0.601 176.725 176.094 0.050 0.000 1.103 117 V CA 0.274 62.561 62.300 -0.021 0.000 1.159 117 V CB 0.435 32.261 31.823 0.005 0.000 1.036 117 V HN 0.552 nan 8.190 nan 0.000 0.487 118 R N 3.787 124.298 120.500 0.018 0.000 2.441 118 R HA 0.496 4.836 4.340 -0.000 0.000 0.284 118 R C -0.513 175.836 176.300 0.082 0.000 1.070 118 R CA -0.342 55.794 56.100 0.060 0.000 1.047 118 R CB 0.885 31.198 30.300 0.021 0.000 1.016 118 R HN 0.679 nan 8.270 nan 0.000 0.477 119 K N 0.141 120.617 120.400 0.126 0.000 2.372 119 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 119 K C -0.914 175.745 176.600 0.099 0.000 1.055 119 K CA -0.815 55.515 56.287 0.072 0.000 0.879 119 K CB 2.115 34.611 32.500 -0.007 0.000 1.384 119 K HN 0.325 nan 8.250 nan 0.000 0.465 120 S N 0.713 116.457 115.700 0.073 0.000 2.482 120 S HA 0.711 5.181 4.470 -0.000 0.000 0.303 120 S C -1.740 172.941 174.600 0.136 0.000 1.091 120 S CA -0.662 57.597 58.200 0.099 0.000 1.057 120 S CB 0.497 63.731 63.200 0.057 0.000 1.031 120 S HN 0.401 nan 8.310 nan 0.000 0.485 121 L N 4.590 125.944 121.223 0.219 0.000 2.676 121 L HA 0.503 4.843 4.340 -0.000 0.000 0.262 121 L C -0.795 176.288 176.870 0.355 0.000 0.932 121 L CA -0.039 54.941 54.840 0.233 0.000 0.932 121 L CB 1.380 43.597 42.059 0.263 0.000 1.355 121 L HN 0.736 nan 8.230 nan 0.000 0.421 122 K N 2.752 123.278 120.400 0.210 0.000 3.257 122 K HA -0.221 4.099 4.320 -0.000 0.000 0.270 122 K C -0.035 176.838 176.600 0.455 0.000 0.984 122 K CA 0.766 57.205 56.287 0.254 0.000 0.739 122 K CB -0.799 31.734 32.500 0.054 0.000 1.351 122 K HN 0.747 nan 8.250 nan 0.000 0.463 123 K N 0.298 120.868 120.400 0.283 0.000 2.472 123 K HA 0.097 4.417 4.320 -0.000 0.000 0.280 123 K C 1.274 178.011 176.600 0.227 0.000 1.028 123 K CA 1.367 57.776 56.287 0.203 0.000 1.045 123 K CB 0.063 32.627 32.500 0.107 0.000 0.902 123 K HN 0.525 nan 8.250 nan 0.000 0.478 124 G N 2.897 111.824 108.800 0.211 0.000 2.199 124 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 124 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 124 G C -0.092 174.980 174.900 0.287 0.000 0.982 124 G CA 0.410 45.625 45.100 0.192 0.000 0.632 124 G HN 0.720 nan 8.290 nan 0.000 0.529 125 Y N 1.716 122.202 120.300 0.310 0.000 2.335 125 Y HA 0.507 5.057 4.550 -0.000 0.000 0.348 125 Y C 0.580 176.718 175.900 0.397 0.000 1.280 125 Y CA 1.195 59.480 58.100 0.308 0.000 1.504 125 Y CB 1.018 39.650 38.460 0.286 0.000 1.366 125 Y HN 0.095 nan 8.280 nan 0.000 0.621 126 T N 3.773 118.105 114.554 -0.370 0.000 2.879 126 T HA 0.383 4.733 4.350 -0.000 0.000 0.290 126 T C -1.299 173.263 174.700 -0.230 0.000 0.993 126 T CA -0.641 61.416 62.100 -0.072 0.000 0.975 126 T CB 1.036 69.866 68.868 -0.064 0.000 0.981 126 T HN 0.442 nan 8.240 nan 0.000 0.439 127 V N 3.121 123.136 119.914 0.168 0.000 2.498 127 V HA 0.550 4.669 4.120 -0.000 0.000 0.279 127 V C 1.211 177.406 176.094 0.169 0.000 1.048 127 V CA -0.417 61.993 62.300 0.184 0.000 0.967 127 V CB 1.337 33.243 31.823 0.138 0.000 0.988 127 V HN 1.032 nan 8.190 nan 0.000 0.473 128 G N 3.042 111.952 108.800 0.184 0.000 2.544 128 G HA2 0.411 4.371 3.960 -0.000 0.000 0.242 128 G HA3 0.411 4.371 3.960 -0.000 0.000 0.242 128 G C 0.758 175.798 174.900 0.235 0.000 1.247 128 G CA 0.240 45.440 45.100 0.168 0.000 0.840 128 G HN 1.040 nan 8.290 nan 0.000 0.578 129 A N 0.459 123.381 122.820 0.171 0.000 2.197 129 A HA 0.279 4.599 4.320 -0.000 0.000 0.210 129 A C 1.144 178.805 177.584 0.129 0.000 1.180 129 A CA 0.155 52.298 52.037 0.178 0.000 0.846 129 A CB 0.096 19.182 19.000 0.144 0.000 0.884 129 A HN 0.604 nan 8.150 nan 0.000 0.487 130 E N 1.286 121.547 120.200 0.102 0.000 1.861 130 E HA 0.490 4.840 4.350 -0.000 0.000 0.263 130 E C -0.610 176.089 176.600 0.165 0.000 1.137 130 E CA -0.283 56.175 56.400 0.098 0.000 0.944 130 E CB 0.117 29.837 29.700 0.034 0.000 1.092 130 E HN 0.417 nan 8.360 nan 0.000 0.420 131 A N 2.937 125.796 122.820 0.065 0.000 2.380 131 A HA 0.469 4.789 4.320 -0.000 0.000 0.315 131 A C -0.668 176.731 177.584 -0.309 0.000 1.101 131 A CA -0.684 51.236 52.037 -0.194 0.000 0.771 131 A CB 2.088 20.574 19.000 -0.857 0.000 1.287 131 A HN 0.381 nan 8.150 nan 0.000 0.436 132 S N 1.559 116.888 115.700 -0.618 0.000 2.448 132 S HA 0.604 5.074 4.470 -0.000 0.000 0.320 132 S C -0.687 173.604 174.600 -0.515 0.000 1.071 132 S CA -0.453 57.341 58.200 -0.676 0.000 1.113 132 S CB -0.402 62.139 63.200 -1.097 0.000 0.972 132 S HN 0.454 nan 8.310 nan 0.000 0.465 133 I N 6.287 126.638 120.570 -0.364 0.000 2.330 133 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 133 I C -0.468 175.516 176.117 -0.223 0.000 1.001 133 I CA -0.454 60.648 61.300 -0.329 0.000 1.193 133 I CB 1.220 39.108 38.000 -0.188 0.000 1.345 133 I HN 0.491 nan 8.210 nan 0.000 0.461 134 I N 6.798 127.204 120.570 -0.273 0.000 2.498 134 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 134 I C -1.017 175.012 176.117 -0.148 0.000 1.032 134 I CA -0.851 60.356 61.300 -0.155 0.000 1.073 134 I CB 2.300 40.190 38.000 -0.184 0.000 1.251 134 I HN 0.264 nan 8.210 nan 0.000 0.426 135 L N 4.837 126.044 121.223 -0.026 0.000 2.295 135 L HA 0.665 5.005 4.340 -0.000 0.000 0.285 135 L C 0.901 177.671 176.870 -0.167 0.000 1.035 135 L CA 0.233 55.075 54.840 0.003 0.000 0.806 135 L CB 1.045 43.233 42.059 0.216 0.000 1.214 135 L HN 0.894 nan 8.230 nan 0.000 0.426 136 G N 1.471 110.020 108.800 -0.419 0.000 2.232 136 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.226 136 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.226 136 G C 0.236 174.836 174.900 -0.500 0.000 0.996 136 G CA -0.373 44.208 45.100 -0.865 0.000 0.626 136 G HN 0.457 nan 8.290 nan 0.000 0.509 137 Q N -0.187 119.368 119.800 -0.408 0.000 2.456 137 Q HA 0.566 4.906 4.340 -0.000 0.000 0.283 137 Q C -1.349 174.523 176.000 -0.212 0.000 1.084 137 Q CA -0.768 54.782 55.803 -0.420 0.000 0.801 137 Q CB 1.964 30.045 28.738 -1.095 0.000 1.434 137 Q HN 0.260 nan 8.270 nan 0.000 0.419 138 E N 1.716 121.906 120.200 -0.017 0.000 2.156 138 E HA 0.203 4.553 4.350 -0.000 0.000 0.279 138 E C -1.024 175.676 176.600 0.167 0.000 0.965 138 E CA -0.340 56.117 56.400 0.094 0.000 0.789 138 E CB 1.020 30.832 29.700 0.187 0.000 1.098 138 E HN 0.424 nan 8.360 nan 0.000 0.397 139 Q N 2.837 122.701 119.800 0.107 0.000 2.286 139 Q HA 0.129 4.469 4.340 -0.000 0.000 0.257 139 Q C -0.271 175.735 176.000 0.011 0.000 0.941 139 Q CA -0.152 55.707 55.803 0.093 0.000 0.912 139 Q CB 0.987 29.723 28.738 -0.003 0.000 1.192 139 Q HN 0.366 nan 8.270 nan 0.000 0.410 140 D N 0.182 120.564 120.400 -0.030 0.000 2.407 140 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 140 D C -0.091 176.174 176.300 -0.058 0.000 1.083 140 D CA 0.435 54.407 54.000 -0.047 0.000 0.844 140 D CB 0.719 41.490 40.800 -0.048 0.000 0.967 140 D HN 0.472 nan 8.370 nan 0.000 0.506 141 S N -0.901 114.749 115.700 -0.083 0.000 2.607 141 S HA 0.397 4.867 4.470 -0.000 0.000 0.273 141 S C -0.651 173.936 174.600 -0.022 0.000 1.148 141 S CA -0.919 57.254 58.200 -0.045 0.000 0.833 141 S CB 1.132 64.287 63.200 -0.075 0.000 1.130 141 S HN -0.053 nan 8.310 nan 0.000 0.470 142 F N 2.344 122.234 119.950 -0.100 0.000 2.484 142 F HA 0.434 4.961 4.527 -0.000 0.000 0.355 142 F C 1.500 177.235 175.800 -0.108 0.000 1.170 142 F CA 1.450 59.394 58.000 -0.095 0.000 1.025 142 F CB -0.771 38.183 39.000 -0.077 0.000 1.107 142 F HN 1.269 nan 8.300 nan 0.000 0.589 143 G N 2.820 111.380 108.800 -0.400 0.000 2.157 143 G HA2 0.032 3.992 3.960 -0.000 0.000 0.239 143 G HA3 0.032 3.992 3.960 -0.000 0.000 0.239 143 G C 0.215 174.924 174.900 -0.318 0.000 0.982 143 G CA -0.265 44.630 45.100 -0.342 0.000 0.650 143 G HN 1.505 nan 8.290 nan 0.000 0.527 144 G N -1.021 107.499 108.800 -0.466 0.000 2.500 144 G HA2 0.573 4.533 3.960 -0.000 0.000 0.299 144 G HA3 0.573 4.533 3.960 -0.000 0.000 0.299 144 G C -0.131 174.211 174.900 -0.929 0.000 1.242 144 G CA 0.437 44.900 45.100 -1.062 0.000 0.859 144 G HN 1.256 nan 8.290 nan 0.000 0.481 145 N N -0.642 117.558 118.700 -0.832 0.000 2.726 145 N HA -0.149 4.591 4.740 -0.000 0.000 0.253 145 N C -0.552 174.785 175.510 -0.287 0.000 1.059 145 N CA 0.334 53.127 53.050 -0.427 0.000 0.701 145 N CB -0.963 37.388 38.487 -0.227 0.000 0.899 145 N HN 0.378 nan 8.380 nan 0.000 0.548 146 F N 1.024 120.927 119.950 -0.079 0.000 2.418 146 F HA 0.310 4.837 4.527 -0.000 0.000 0.341 146 F C 1.307 177.094 175.800 -0.022 0.000 1.120 146 F CA -0.593 57.367 58.000 -0.066 0.000 1.232 146 F CB 0.556 39.508 39.000 -0.082 0.000 1.175 146 F HN 0.016 nan 8.300 nan 0.000 0.569 147 E N 0.424 120.744 120.200 0.200 0.000 2.158 147 E HA 0.318 4.668 4.350 -0.000 0.000 0.271 147 E C 0.786 177.461 176.600 0.124 0.000 0.911 147 E CA -0.424 56.054 56.400 0.129 0.000 0.767 147 E CB 1.749 31.510 29.700 0.102 0.000 1.120 147 E HN 0.860 nan 8.360 nan 0.000 0.405 148 G N 1.643 110.506 108.800 0.105 0.000 2.471 148 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 148 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 148 G C 1.379 176.329 174.900 0.084 0.000 1.125 148 G CA 0.797 45.949 45.100 0.087 0.000 0.775 148 G HN 0.516 nan 8.290 nan 0.000 0.548 149 S N -0.800 114.957 115.700 0.094 0.000 2.607 149 S HA 0.115 4.585 4.470 -0.000 0.000 0.224 149 S C 1.507 176.193 174.600 0.144 0.000 0.969 149 S CA 0.451 58.714 58.200 0.105 0.000 0.927 149 S CB 0.146 63.404 63.200 0.098 0.000 0.772 149 S HN 0.511 nan 8.310 nan 0.000 0.533 150 Q N 1.240 121.130 119.800 0.150 0.000 2.127 150 Q HA 0.215 4.555 4.340 -0.000 0.000 0.222 150 Q C -0.086 175.990 176.000 0.127 0.000 0.794 150 Q CA -0.166 55.761 55.803 0.207 0.000 1.010 150 Q CB 1.175 30.100 28.738 0.311 0.000 1.170 150 Q HN 0.676 nan 8.270 nan 0.000 0.479 151 S N 0.261 115.996 115.700 0.058 0.000 2.593 151 S HA 0.353 4.823 4.470 -0.000 0.000 0.269 151 S C -0.154 174.406 174.600 -0.067 0.000 1.334 151 S CA -0.714 57.464 58.200 -0.036 0.000 1.015 151 S CB 1.129 64.305 63.200 -0.041 0.000 0.912 151 S HN 0.260 nan 8.310 nan 0.000 0.541 152 L N 2.339 123.443 121.223 -0.198 0.000 2.264 152 L HA 0.585 4.925 4.340 -0.000 0.000 0.289 152 L C -1.093 175.662 176.870 -0.191 0.000 1.044 152 L CA -0.329 54.367 54.840 -0.240 0.000 0.807 152 L CB 1.094 42.976 42.059 -0.295 0.000 1.192 152 L HN 0.611 nan 8.230 nan 0.000 0.425 153 V N 6.388 126.218 119.914 -0.139 0.000 2.334 153 V HA 0.949 5.069 4.120 -0.000 0.000 0.281 153 V C 0.558 176.642 176.094 -0.016 0.000 1.016 153 V CA 0.390 62.679 62.300 -0.018 0.000 0.832 153 V CB 0.098 31.904 31.823 -0.029 0.000 0.999 153 V HN 1.103 nan 8.190 nan 0.000 0.439 154 G N 4.819 113.693 108.800 0.124 0.000 2.288 154 G HA2 0.108 4.068 3.960 -0.000 0.000 0.227 154 G HA3 0.108 4.068 3.960 -0.000 0.000 0.227 154 G C -1.911 173.182 174.900 0.321 0.000 1.339 154 G CA -0.669 44.505 45.100 0.123 0.000 1.057 154 G HN 0.535 nan 8.290 nan 0.000 0.470 155 D N -0.193 120.434 120.400 0.380 0.000 2.269 155 D HA 0.783 5.423 4.640 -0.000 0.000 0.244 155 D C -0.308 176.396 176.300 0.674 0.000 0.992 155 D CA -0.075 54.237 54.000 0.521 0.000 0.894 155 D CB 2.413 43.493 40.800 0.465 0.000 1.248 155 D HN 0.709 nan 8.370 nan 0.000 0.468 156 I N -0.217 120.781 120.570 0.714 0.000 2.752 156 I HA 0.745 4.915 4.170 -0.000 0.000 0.295 156 I C -0.924 175.531 176.117 0.564 0.000 1.219 156 I CA -0.194 61.489 61.300 0.638 0.000 1.030 156 I CB 1.692 40.003 38.000 0.517 0.000 1.259 156 I HN 0.507 nan 8.210 nan 0.000 0.423 157 G N 3.349 112.338 108.800 0.315 0.000 2.554 157 G HA2 0.221 4.181 3.960 -0.000 0.000 0.306 157 G HA3 0.221 4.181 3.960 -0.000 0.000 0.306 157 G C -0.909 173.559 174.900 -0.721 0.000 1.320 157 G CA -0.627 44.363 45.100 -0.184 0.000 0.800 157 G HN 0.676 nan 8.290 nan 0.000 0.481 158 N N -1.291 116.428 118.700 -1.635 0.000 2.710 158 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 158 N C 0.310 175.468 175.510 -0.586 0.000 1.059 158 N CA 1.015 53.444 53.050 -1.035 0.000 0.720 158 N CB -1.067 37.345 38.487 -0.124 0.000 0.983 158 N HN 0.574 nan 8.380 nan 0.000 0.544 159 V N 0.976 120.456 119.914 -0.722 0.000 2.470 159 V HA 0.243 4.363 4.120 -0.000 0.000 0.276 159 V C 0.678 176.880 176.094 0.180 0.000 1.040 159 V CA -0.184 62.082 62.300 -0.056 0.000 1.008 159 V CB 1.152 33.118 31.823 0.240 0.000 0.990 159 V HN 0.221 nan 8.190 nan 0.000 0.477 160 N N 4.859 123.593 118.700 0.057 0.000 2.277 160 N HA 0.627 5.367 4.740 -0.000 0.000 0.286 160 N C -1.114 174.290 175.510 -0.177 0.000 1.140 160 N CA -0.654 52.352 53.050 -0.073 0.000 0.799 160 N CB 2.901 41.291 38.487 -0.162 0.000 1.596 160 N HN 0.615 nan 8.380 nan 0.000 0.473 161 M N 1.203 120.611 119.600 -0.320 0.000 2.386 161 M HA 0.491 4.971 4.480 -0.000 0.000 0.293 161 M C -1.843 174.342 176.300 -0.192 0.000 1.120 161 M CA -0.548 54.702 55.300 -0.083 0.000 0.909 161 M CB 2.480 35.132 32.600 0.087 0.000 1.661 161 M HN 0.489 nan 8.290 nan 0.000 0.452 162 W N 2.062 123.346 121.300 -0.027 0.000 2.799 162 W HA 0.290 4.950 4.660 0.000 0.000 0.349 162 W C -0.083 176.445 176.519 0.015 0.000 1.100 162 W CA -0.537 56.748 57.345 -0.100 0.000 1.174 162 W CB 1.612 30.726 29.460 -0.577 0.000 1.427 162 W HN 0.708 nan 8.180 nan 0.000 0.547 163 D N -0.119 120.502 120.400 0.368 0.000 2.358 163 D HA 0.085 4.725 4.640 -0.000 0.000 0.224 163 D C -0.264 176.302 176.300 0.444 0.000 1.123 163 D CA 0.083 54.320 54.000 0.395 0.000 0.833 163 D CB -0.561 40.454 40.800 0.359 0.000 0.946 163 D HN 0.129 nan 8.370 nan 0.000 0.505 164 F N -2.264 117.840 119.950 0.256 0.000 2.692 164 F HA 0.658 5.185 4.527 -0.000 0.000 0.320 164 F C -0.934 174.886 175.800 0.033 0.000 1.123 164 F CA -1.890 56.182 58.000 0.120 0.000 0.961 164 F CB 0.825 39.874 39.000 0.082 0.000 1.383 164 F HN -0.311 nan 8.300 nan 0.000 0.483 165 V N 3.313 123.277 119.914 0.083 0.000 2.455 165 V HA 0.192 4.312 4.120 -0.000 0.000 0.273 165 V C 0.019 176.028 176.094 -0.142 0.000 1.045 165 V CA -0.415 61.818 62.300 -0.112 0.000 0.976 165 V CB 0.570 32.347 31.823 -0.077 0.000 0.993 165 V HN 0.533 nan 8.190 nan 0.000 0.475 166 L N 5.463 126.423 121.223 -0.440 0.000 2.453 166 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 166 L C 0.979 177.660 176.870 -0.315 0.000 1.182 166 L CA 0.847 55.396 54.840 -0.485 0.000 0.858 166 L CB 1.032 42.593 42.059 -0.830 0.000 1.120 166 L HN 0.922 nan 8.230 nan 0.000 0.474 167 S N 4.038 119.605 115.700 -0.221 0.000 2.603 167 S HA 0.353 4.822 4.470 -0.000 0.000 0.268 167 S C -1.787 172.654 174.600 -0.266 0.000 1.317 167 S CA -1.000 57.104 58.200 -0.161 0.000 1.012 167 S CB 0.684 63.831 63.200 -0.089 0.000 0.926 167 S HN 0.522 nan 8.310 nan 0.000 0.539 168 P HA -0.117 nan 4.420 nan 0.000 0.216 168 P C 0.775 177.925 177.300 -0.250 0.000 1.150 168 P CA 1.313 64.291 63.100 -0.204 0.000 0.843 168 P CB -0.036 31.747 31.700 0.140 0.000 0.787 169 D N -0.513 119.801 120.400 -0.144 0.000 2.144 169 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 169 D C 1.844 178.043 176.300 -0.168 0.000 0.978 169 D CA 1.063 54.994 54.000 -0.116 0.000 0.833 169 D CB -0.302 40.462 40.800 -0.061 0.000 0.961 169 D HN 0.353 nan 8.370 nan 0.000 0.470 170 E N 0.526 120.594 120.200 -0.220 0.000 2.047 170 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 170 E C 2.395 178.760 176.600 -0.390 0.000 0.987 170 E CA 0.393 56.639 56.400 -0.257 0.000 0.799 170 E CB 0.016 29.549 29.700 -0.279 0.000 0.752 170 E HN 0.255 nan 8.360 nan 0.000 0.449 171 I N 1.712 121.941 120.570 -0.568 0.000 2.226 171 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 171 I C 2.512 178.345 176.117 -0.474 0.000 1.100 171 I CA 0.790 61.662 61.300 -0.713 0.000 1.374 171 I CB -0.358 36.882 38.000 -1.266 0.000 1.057 171 I HN 0.210 nan 8.210 nan 0.000 0.413 172 N N 0.635 119.113 118.700 -0.370 0.000 2.069 172 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 172 N C 1.970 177.434 175.510 -0.078 0.000 1.031 172 N CA 2.447 55.409 53.050 -0.146 0.000 0.852 172 N CB -0.030 38.414 38.487 -0.072 0.000 1.018 172 N HN 0.440 nan 8.380 nan 0.000 0.423 173 T N -0.742 113.753 114.554 -0.098 0.000 2.867 173 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 173 T C 2.207 176.888 174.700 -0.030 0.000 1.057 173 T CA 0.720 62.799 62.100 -0.035 0.000 1.136 173 T CB -0.438 68.434 68.868 0.006 0.000 0.874 173 T HN 0.200 nan 8.240 nan 0.000 0.466 174 I N -0.267 120.216 120.570 -0.145 0.000 2.226 174 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 174 I C 2.445 178.458 176.117 -0.173 0.000 1.100 174 I CA 1.676 62.836 61.300 -0.234 0.000 1.374 174 I CB -0.450 37.262 38.000 -0.480 0.000 1.057 174 I HN 0.234 nan 8.210 nan 0.000 0.413 175 Y N 1.022 121.124 120.300 -0.331 0.000 2.200 175 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 175 Y C 2.161 177.919 175.900 -0.238 0.000 1.137 175 Y CA 1.410 59.248 58.100 -0.437 0.000 1.163 175 Y CB -0.044 38.207 38.460 -0.349 0.000 0.988 175 Y HN -0.016 nan 8.280 nan 0.000 0.518 176 L N -0.310 120.777 121.223 -0.227 0.000 2.478 176 L HA 0.150 4.490 4.340 -0.000 0.000 0.223 176 L C 1.939 178.722 176.870 -0.145 0.000 1.140 176 L CA 1.620 56.322 54.840 -0.229 0.000 0.842 176 L CB -1.236 40.777 42.059 -0.075 0.000 0.953 176 L HN 0.607 nan 8.230 nan 0.000 0.452 177 G N -1.593 107.164 108.800 -0.071 0.000 2.201 177 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.212 177 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.212 177 G C 0.856 175.819 174.900 0.105 0.000 0.994 177 G CA 0.018 45.135 45.100 0.029 0.000 0.644 177 G HN 0.605 nan 8.290 nan 0.000 0.508 178 G N 0.605 109.465 108.800 0.101 0.000 2.785 178 G HA2 0.436 4.396 3.960 -0.000 0.000 0.256 178 G HA3 0.436 4.396 3.960 -0.000 0.000 0.256 178 G C -1.694 173.338 174.900 0.220 0.000 1.248 178 G CA 0.237 45.412 45.100 0.125 0.000 0.914 178 G HN 0.376 nan 8.290 nan 0.000 0.580 179 P HA 0.557 nan 4.420 nan 0.000 0.282 179 P C -0.807 176.636 177.300 0.239 0.000 1.249 179 P CA -0.310 62.834 63.100 0.073 0.000 0.806 179 P CB 0.948 32.672 31.700 0.038 0.000 0.984 180 F N -2.203 117.828 119.950 0.135 0.000 2.770 180 F HA 0.655 5.182 4.527 -0.000 0.000 0.313 180 F C -1.453 174.475 175.800 0.213 0.000 1.154 180 F CA -1.081 57.042 58.000 0.205 0.000 0.923 180 F CB 0.807 39.980 39.000 0.289 0.000 1.301 180 F HN 0.263 nan 8.300 nan 0.000 0.449 181 S N 0.737 116.723 115.700 0.477 0.000 2.789 181 S HA 0.725 5.195 4.470 -0.000 0.000 0.286 181 S C -3.290 171.502 174.600 0.320 0.000 1.153 181 S CA -1.268 57.103 58.200 0.285 0.000 1.084 181 S CB 1.204 64.502 63.200 0.162 0.000 1.036 181 S HN 0.529 nan 8.310 nan 0.000 0.484 182 P HA 0.359 nan 4.420 nan 0.000 0.278 182 P C -0.068 177.070 177.300 -0.269 0.000 1.238 182 P CA -0.607 62.035 63.100 -0.765 0.000 0.794 182 P CB 0.529 31.591 31.700 -1.063 0.000 0.955 183 N N 0.823 119.420 118.700 -0.171 0.000 2.204 183 N HA 0.059 4.799 4.740 -0.000 0.000 0.219 183 N C 0.203 175.748 175.510 0.058 0.000 1.151 183 N CA -0.084 52.996 53.050 0.051 0.000 0.867 183 N CB -0.236 38.381 38.487 0.216 0.000 1.043 183 N HN 0.139 nan 8.380 nan 0.000 0.516 184 V N -0.765 119.143 119.914 -0.010 0.000 3.278 184 V HA 0.361 4.481 4.120 -0.000 0.000 0.215 184 V C -0.348 175.784 176.094 0.064 0.000 1.287 184 V CA 0.252 62.593 62.300 0.069 0.000 1.302 184 V CB 0.097 31.995 31.823 0.125 0.000 1.228 184 V HN 0.034 nan 8.190 nan 0.000 0.523 185 L N 2.009 123.245 121.223 0.021 0.000 2.341 185 L HA 0.602 4.942 4.340 -0.000 0.000 0.278 185 L C -0.620 176.259 176.870 0.014 0.000 1.005 185 L CA -0.048 54.841 54.840 0.080 0.000 0.818 185 L CB 1.316 43.489 42.059 0.190 0.000 1.259 185 L HN 0.205 nan 8.230 nan 0.000 0.418 186 N N 1.669 120.421 118.700 0.087 0.000 2.491 186 N HA 0.088 4.828 4.740 -0.000 0.000 0.274 186 N C 0.395 176.027 175.510 0.204 0.000 1.023 186 N CA -0.518 52.590 53.050 0.097 0.000 0.902 186 N CB 1.138 39.648 38.487 0.037 0.000 1.267 186 N HN 0.699 nan 8.380 nan 0.000 0.503 187 W N 3.765 125.106 121.300 0.069 0.000 2.364 187 W HA -0.087 4.573 4.660 -0.000 0.000 0.281 187 W C 0.712 177.266 176.519 0.058 0.000 1.219 187 W CA 0.763 58.162 57.345 0.090 0.000 1.220 187 W CB 0.451 29.990 29.460 0.132 0.000 1.127 187 W HN 0.568 nan 8.180 nan 0.000 0.556 188 R N -0.389 120.177 120.500 0.110 0.000 2.297 188 R HA 0.099 4.439 4.340 -0.000 0.000 0.197 188 R C 0.480 176.762 176.300 -0.031 0.000 0.943 188 R CA 0.705 56.807 56.100 0.003 0.000 1.038 188 R CB 0.168 30.473 30.300 0.008 0.000 0.957 188 R HN -0.046 nan 8.270 nan 0.000 0.484 189 A N 0.843 123.656 122.820 -0.010 0.000 3.409 189 A HA 0.261 4.581 4.320 -0.000 0.000 0.282 189 A C -1.302 176.295 177.584 0.022 0.000 1.064 189 A CA -0.588 51.447 52.037 -0.003 0.000 0.889 189 A CB 0.316 19.322 19.000 0.009 0.000 1.251 189 A HN 0.097 nan 8.150 nan 0.000 0.538 190 L N 1.056 122.283 121.223 0.006 0.000 2.275 190 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 190 L C -0.162 176.811 176.870 0.170 0.000 1.046 190 L CA 0.116 55.005 54.840 0.081 0.000 0.805 190 L CB 0.939 42.974 42.059 -0.039 0.000 1.193 190 L HN 0.378 nan 8.230 nan 0.000 0.426 191 K N 6.443 126.935 120.400 0.153 0.000 2.264 191 K HA 0.450 4.770 4.320 -0.000 0.000 0.277 191 K C -1.448 175.258 176.600 0.176 0.000 1.067 191 K CA -0.416 55.929 56.287 0.097 0.000 0.900 191 K CB 0.921 33.448 32.500 0.046 0.000 1.124 191 K HN 0.588 nan 8.250 nan 0.000 0.469 192 Y N -0.769 119.547 120.300 0.027 0.000 2.644 192 Y HA 0.552 5.102 4.550 -0.000 0.000 0.338 192 Y C -1.170 174.722 175.900 -0.014 0.000 1.119 192 Y CA -1.338 56.779 58.100 0.027 0.000 1.060 192 Y CB 1.683 40.190 38.460 0.078 0.000 1.294 192 Y HN 0.472 nan 8.280 nan 0.000 0.472 193 E N 1.573 121.821 120.200 0.081 0.000 2.275 193 E HA 0.633 4.983 4.350 -0.000 0.000 0.270 193 E C -2.034 174.544 176.600 -0.036 0.000 0.882 193 E CA -0.937 55.434 56.400 -0.049 0.000 0.758 193 E CB 2.611 32.281 29.700 -0.050 0.000 1.195 193 E HN 0.680 nan 8.360 nan 0.000 0.419 194 V N 3.237 123.097 119.914 -0.090 0.000 2.532 194 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 194 V C -0.443 175.463 176.094 -0.314 0.000 1.041 194 V CA -0.599 61.577 62.300 -0.207 0.000 0.926 194 V CB 1.643 33.385 31.823 -0.136 0.000 0.992 194 V HN 0.681 nan 8.190 nan 0.000 0.457 195 Q N 1.930 121.431 119.800 -0.499 0.000 2.304 195 Q HA 0.656 4.996 4.340 -0.000 0.000 0.270 195 Q C 0.009 175.804 176.000 -0.342 0.000 1.035 195 Q CA 0.791 56.303 55.803 -0.485 0.000 0.781 195 Q CB 1.770 29.991 28.738 -0.861 0.000 1.261 195 Q HN 1.244 nan 8.270 nan 0.000 0.444 196 G N 2.845 111.523 108.800 -0.203 0.000 2.512 196 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.240 196 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.240 196 G C -0.636 174.137 174.900 -0.211 0.000 1.246 196 G CA -0.088 44.931 45.100 -0.135 0.000 0.919 196 G HN 0.597 nan 8.290 nan 0.000 0.577 197 E N 0.140 120.243 120.200 -0.163 0.000 1.979 197 E HA 0.507 4.857 4.350 -0.000 0.000 0.285 197 E C -0.124 176.220 176.600 -0.426 0.000 1.188 197 E CA -0.030 56.214 56.400 -0.261 0.000 1.214 197 E CB 0.108 29.795 29.700 -0.022 0.000 1.210 197 E HN 0.685 nan 8.360 nan 0.000 0.477 198 V N 4.093 123.575 119.914 -0.721 0.000 2.588 198 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 198 V C -0.598 175.009 176.094 -0.811 0.000 1.042 198 V CA -0.788 61.073 62.300 -0.731 0.000 0.877 198 V CB 1.060 32.500 31.823 -0.639 0.000 0.996 198 V HN 0.302 nan 8.190 nan 0.000 0.425 199 F N 0.856 120.709 119.950 -0.161 0.000 2.579 199 F HA 0.655 5.182 4.527 -0.000 0.000 0.324 199 F C 0.547 176.361 175.800 0.023 0.000 1.058 199 F CA -0.747 57.227 58.000 -0.045 0.000 0.944 199 F CB 2.202 41.174 39.000 -0.046 0.000 1.245 199 F HN 0.269 nan 8.300 nan 0.000 0.477 200 T N 3.180 117.869 114.554 0.225 0.000 2.756 200 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 200 T C -0.410 174.318 174.700 0.047 0.000 0.985 200 T CA -0.795 61.360 62.100 0.092 0.000 0.955 200 T CB 0.574 69.471 68.868 0.047 0.000 0.930 200 T HN 0.229 nan 8.240 nan 0.000 0.451 201 K N 2.943 123.340 120.400 -0.004 0.000 2.444 201 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 201 K C -2.939 173.607 176.600 -0.090 0.000 0.993 201 K CA -2.711 53.552 56.287 -0.040 0.000 0.847 201 K CB 1.352 33.827 32.500 -0.043 0.000 1.340 201 K HN 0.168 nan 8.250 nan 0.000 0.446 202 P HA -0.008 nan 4.420 nan 0.000 0.266 202 P C -0.487 176.664 177.300 -0.247 0.000 1.195 202 P CA -0.003 63.012 63.100 -0.141 0.000 0.768 202 P CB 0.288 31.917 31.700 -0.118 0.000 0.838 203 Q N 2.373 121.960 119.800 -0.355 0.000 2.392 203 Q HA 0.122 4.462 4.340 -0.000 0.000 0.262 203 Q C 0.112 175.679 176.000 -0.723 0.000 1.003 203 Q CA -0.164 55.184 55.803 -0.758 0.000 0.888 203 Q CB 0.393 28.521 28.738 -1.017 0.000 1.260 203 Q HN 0.398 nan 8.270 nan 0.000 0.435 204 L N 0.405 121.103 121.223 -0.876 0.000 2.418 204 L HA 0.114 4.454 4.340 -0.000 0.000 0.218 204 L C 0.314 177.012 176.870 -0.288 0.000 1.125 204 L CA -0.100 54.497 54.840 -0.405 0.000 0.835 204 L CB -0.196 41.792 42.059 -0.118 0.000 0.953 204 L HN 0.707 nan 8.230 nan 0.000 0.454 205 W N -0.398 120.799 121.300 -0.171 0.000 2.436 205 W HA 0.599 5.259 4.660 -0.000 0.000 0.347 205 W C -2.367 174.021 176.519 -0.218 0.000 1.136 205 W CA -2.863 54.327 57.345 -0.258 0.000 1.286 205 W CB -1.298 27.875 29.460 -0.479 0.000 1.253 205 W HN -0.343 nan 8.180 nan 0.000 0.617 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.104 63.100 0.007 0.000 0.800 206 P CB 0.000 31.693 31.700 -0.012 0.000 0.726