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_S 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 0.000 175.997 176.000 -0.006 0.000 1.003 1 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 T N 0.703 115.267 114.554 0.016 0.000 2.859 2 T HA 0.399 4.750 4.350 0.002 0.000 0.281 2 T C -0.636 174.031 174.700 -0.056 0.000 1.005 2 T CA -0.661 61.444 62.100 0.008 0.000 1.025 2 T CB 1.110 70.042 68.868 0.105 0.000 0.977 2 T HN 0.343 nan 8.240 nan 0.000 0.458 3 D N 2.969 123.326 120.400 -0.071 0.000 2.365 3 D HA 0.132 4.773 4.640 0.002 0.000 0.237 3 D C 0.592 176.781 176.300 -0.185 0.000 1.190 3 D CA -0.465 53.471 54.000 -0.107 0.000 0.867 3 D CB 0.597 41.363 40.800 -0.057 0.000 1.050 3 D HN 0.240 nan 8.370 nan 0.000 0.491 4 M N 1.522 120.886 119.600 -0.394 0.000 2.568 4 M HA 0.055 4.536 4.480 0.002 0.000 0.226 4 M C 0.540 176.724 176.300 -0.193 0.000 1.148 4 M CA -0.053 54.891 55.300 -0.594 0.000 1.007 4 M CB -0.967 30.659 32.600 -1.624 0.000 1.651 4 M HN 0.137 nan 8.290 nan 0.000 0.488 5 S N 1.683 117.373 115.700 -0.017 0.000 2.626 5 S HA -0.020 4.451 4.470 0.002 0.000 0.303 5 S C 1.260 175.945 174.600 0.142 0.000 1.256 5 S CA 0.504 58.802 58.200 0.163 0.000 1.069 5 S CB 0.166 63.414 63.200 0.079 0.000 0.807 5 S HN 0.522 nan 8.310 nan 0.000 0.500 6 R N 0.994 121.618 120.500 0.207 0.000 3.954 6 R HA -0.156 4.185 4.340 0.002 0.000 0.422 6 R C -0.979 175.343 176.300 0.037 0.000 1.091 6 R CA 1.684 57.837 56.100 0.088 0.000 1.168 6 R CB -2.025 28.293 30.300 0.030 0.000 1.752 6 R HN 0.704 nan 8.270 nan 0.000 0.547 7 K N -0.729 119.747 120.400 0.127 0.000 2.340 7 K HA 0.864 5.185 4.320 0.002 0.000 0.244 7 K C -0.839 175.845 176.600 0.141 0.000 0.973 7 K CA -0.457 55.850 56.287 0.032 0.000 0.828 7 K CB 2.133 34.594 32.500 -0.065 0.000 1.226 7 K HN 0.174 nan 8.250 nan 0.000 0.437 8 A N 1.154 123.966 122.820 -0.012 0.000 2.515 8 A HA 0.716 5.037 4.320 0.002 0.000 0.296 8 A C -1.592 175.969 177.584 -0.038 0.000 1.094 8 A CA -0.706 51.372 52.037 0.069 0.000 0.718 8 A CB 0.603 19.607 19.000 0.006 0.000 1.307 8 A HN 0.487 nan 8.150 nan 0.000 0.408 9 F N 0.661 120.773 119.950 0.270 0.000 2.396 9 F HA 0.509 5.037 4.527 0.002 0.000 0.343 9 F C 0.307 176.116 175.800 0.014 0.000 1.104 9 F CA -0.423 57.612 58.000 0.059 0.000 1.161 9 F CB 1.718 40.748 39.000 0.050 0.000 1.146 9 F HN 0.210 nan 8.300 nan 0.000 0.522 10 V N 4.616 124.560 119.914 0.049 0.000 2.409 10 V HA 0.350 4.471 4.120 0.002 0.000 0.291 10 V C -0.728 175.290 176.094 -0.127 0.000 1.020 10 V CA -0.875 61.469 62.300 0.074 0.000 0.848 10 V CB 1.214 33.123 31.823 0.144 0.000 0.990 10 V HN 0.472 nan 8.190 nan 0.000 0.430 11 F N 5.836 125.896 119.950 0.183 0.000 2.363 11 F HA 0.410 4.939 4.527 0.002 0.000 0.366 11 F C -1.719 174.146 175.800 0.108 0.000 1.083 11 F CA -2.007 56.069 58.000 0.126 0.000 1.176 11 F CB 1.408 40.453 39.000 0.075 0.000 1.432 11 F HN 0.376 nan 8.300 nan 0.000 0.482 12 P HA -0.098 nan 4.420 nan 0.000 0.217 12 P C -0.485 176.886 177.300 0.118 0.000 1.151 12 P CA 1.274 64.470 63.100 0.160 0.000 0.828 12 P CB 0.213 32.010 31.700 0.161 0.000 0.788 13 K N -1.087 119.395 120.400 0.136 0.000 2.482 13 K HA 0.411 4.732 4.320 0.002 0.000 0.257 13 K C -0.665 175.991 176.600 0.093 0.000 0.969 13 K CA -1.083 55.259 56.287 0.092 0.000 0.842 13 K CB 1.597 34.142 32.500 0.075 0.000 1.359 13 K HN -0.266 nan 8.250 nan 0.000 0.441 14 E N 1.399 121.636 120.200 0.062 0.000 2.465 14 E HA 0.024 4.375 4.350 0.002 0.000 0.260 14 E C -0.820 175.819 176.600 0.066 0.000 0.980 14 E CA 0.323 56.755 56.400 0.053 0.000 0.927 14 E CB 0.480 30.204 29.700 0.041 0.000 0.934 14 E HN 0.676 nan 8.360 nan 0.000 0.459 15 S N 2.641 118.381 115.700 0.067 0.000 2.672 15 S HA 0.251 4.722 4.470 0.002 0.000 0.271 15 S C -0.374 174.272 174.600 0.076 0.000 1.171 15 S CA -0.697 57.549 58.200 0.077 0.000 0.817 15 S CB 1.538 64.793 63.200 0.092 0.000 1.150 15 S HN 0.520 nan 8.310 nan 0.000 0.478 16 D N -1.054 119.407 120.400 0.102 0.000 2.500 16 D HA 0.329 4.970 4.640 0.002 0.000 0.218 16 D C 0.800 177.228 176.300 0.213 0.000 1.140 16 D CA 0.568 54.653 54.000 0.142 0.000 0.830 16 D CB 0.737 41.615 40.800 0.129 0.000 1.055 16 D HN 0.587 nan 8.370 nan 0.000 0.512 17 T N -1.688 112.970 114.554 0.174 0.000 3.009 17 T HA 0.216 4.567 4.350 0.002 0.000 0.267 17 T C 0.295 175.121 174.700 0.210 0.000 0.942 17 T CA -0.223 62.017 62.100 0.232 0.000 0.883 17 T CB 0.772 69.730 68.868 0.150 0.000 1.192 17 T HN -0.163 nan 8.240 nan 0.000 0.524 18 S N 2.596 118.381 115.700 0.143 0.000 2.480 18 S HA 0.726 5.197 4.470 0.002 0.000 0.286 18 S C -0.945 173.784 174.600 0.215 0.000 1.180 18 S CA -0.756 57.514 58.200 0.117 0.000 1.075 18 S CB 0.432 63.724 63.200 0.154 0.000 0.996 18 S HN 0.571 nan 8.310 nan 0.000 0.487 19 Y N -0.746 119.573 120.300 0.032 0.000 2.774 19 Y HA 0.692 5.243 4.550 0.002 0.000 0.346 19 Y C -1.924 173.963 175.900 -0.021 0.000 1.222 19 Y CA -1.406 56.699 58.100 0.009 0.000 1.088 19 Y CB 0.466 38.721 38.460 -0.343 0.000 1.354 19 Y HN 0.289 nan 8.280 nan 0.000 0.455 20 V N 1.738 121.719 119.914 0.111 0.000 2.604 20 V HA 0.619 4.740 4.120 0.002 0.000 0.305 20 V C -0.581 175.577 176.094 0.107 0.000 1.043 20 V CA -0.666 61.574 62.300 -0.099 0.000 0.888 20 V CB 1.716 33.270 31.823 -0.449 0.000 0.995 20 V HN 0.810 nan 8.190 nan 0.000 0.429 21 S N 4.440 120.202 115.700 0.104 0.000 2.433 21 S HA 0.674 5.146 4.470 0.002 0.000 0.310 21 S C -0.824 173.845 174.600 0.115 0.000 1.097 21 S CA -0.507 57.768 58.200 0.124 0.000 1.103 21 S CB 0.443 63.731 63.200 0.148 0.000 0.992 21 S HN 0.436 nan 8.310 nan 0.000 0.469 22 L N 5.617 126.901 121.223 0.101 0.000 2.289 22 L HA 0.538 4.879 4.340 0.002 0.000 0.285 22 L C 0.045 176.973 176.870 0.098 0.000 1.049 22 L CA -0.110 54.823 54.840 0.155 0.000 0.804 22 L CB 1.213 43.395 42.059 0.205 0.000 1.195 22 L HN 0.520 nan 8.230 nan 0.000 0.428 23 K N 3.380 123.848 120.400 0.113 0.000 2.263 23 K HA 0.699 5.020 4.320 0.002 0.000 0.272 23 K C -0.596 176.060 176.600 0.094 0.000 1.033 23 K CA -0.360 55.973 56.287 0.077 0.000 0.884 23 K CB 1.761 34.297 32.500 0.060 0.000 1.107 23 K HN 0.592 nan 8.250 nan 0.000 0.460 24 A N 4.165 127.038 122.820 0.088 0.000 2.288 24 A HA 0.509 4.831 4.320 0.002 0.000 0.320 24 A C -1.935 175.705 177.584 0.094 0.000 1.217 24 A CA -1.372 50.730 52.037 0.109 0.000 0.840 24 A CB 0.551 19.640 19.000 0.147 0.000 1.179 24 A HN 0.370 nan 8.150 nan 0.000 0.504 25 P HA 0.096 nan 4.420 nan 0.000 0.259 25 P C -0.155 177.198 177.300 0.088 0.000 1.480 25 P CA -0.228 62.918 63.100 0.078 0.000 0.842 25 P CB -0.254 31.488 31.700 0.070 0.000 1.513 26 L N 0.287 121.574 121.223 0.106 0.000 2.456 26 L HA 0.114 4.455 4.340 0.002 0.000 0.272 26 L C 1.509 178.444 176.870 0.107 0.000 1.189 26 L CA 1.068 55.982 54.840 0.124 0.000 0.846 26 L CB 0.234 42.389 42.059 0.160 0.000 1.111 26 L HN -0.033 nan 8.230 nan 0.000 0.475 27 T N 2.630 117.248 114.554 0.107 0.000 3.238 27 T HA 0.178 4.529 4.350 0.002 0.000 0.242 27 T C 0.531 175.291 174.700 0.099 0.000 0.980 27 T CA -0.119 62.036 62.100 0.091 0.000 1.235 27 T CB 0.168 69.081 68.868 0.076 0.000 1.069 27 T HN 0.385 nan 8.240 nan 0.000 0.407 28 K N 2.932 123.397 120.400 0.109 0.000 2.448 28 K HA 0.273 4.594 4.320 0.002 0.000 0.278 28 K C -2.485 174.197 176.600 0.136 0.000 1.009 28 K CA -1.523 54.831 56.287 0.112 0.000 0.995 28 K CB 0.620 33.191 32.500 0.118 0.000 0.917 28 K HN 0.343 nan 8.250 nan 0.000 0.481 29 P HA 0.020 nan 4.420 nan 0.000 0.268 29 P C -0.498 176.918 177.300 0.194 0.000 1.208 29 P CA -0.371 62.817 63.100 0.148 0.000 0.777 29 P CB 0.400 32.164 31.700 0.107 0.000 0.875 30 L N 3.195 124.570 121.223 0.252 0.000 2.292 30 L HA 0.236 4.577 4.340 0.002 0.000 0.284 30 L C 1.377 178.506 176.870 0.432 0.000 1.065 30 L CA 0.593 55.639 54.840 0.343 0.000 0.806 30 L CB 0.456 42.751 42.059 0.393 0.000 1.175 30 L HN 0.341 nan 8.230 nan 0.000 0.431 31 K N 2.260 122.871 120.400 0.352 0.000 2.358 31 K HA 0.587 4.908 4.320 0.002 0.000 0.200 31 K C -0.281 176.365 176.600 0.077 0.000 1.030 31 K CA 0.052 56.496 56.287 0.261 0.000 1.097 31 K CB 0.927 33.502 32.500 0.126 0.000 0.862 31 K HN 0.665 nan 8.250 nan 0.000 0.534 32 A N 1.160 124.150 122.820 0.283 0.000 2.599 32 A HA 0.631 4.952 4.320 0.002 0.000 0.294 32 A C -1.676 176.169 177.584 0.435 0.000 1.055 32 A CA -0.883 51.251 52.037 0.162 0.000 0.683 32 A CB 0.818 19.836 19.000 0.030 0.000 1.278 32 A HN 0.177 nan 8.150 nan 0.000 0.412 33 F N -1.486 118.652 119.950 0.315 0.000 2.741 33 F HA 0.871 5.399 4.527 0.002 0.000 0.311 33 F C -0.744 175.127 175.800 0.119 0.000 1.149 33 F CA -0.652 57.477 58.000 0.216 0.000 0.930 33 F CB 1.251 40.385 39.000 0.223 0.000 1.312 33 F HN 0.495 nan 8.300 nan 0.000 0.450 34 T N 1.867 116.607 114.554 0.309 0.000 2.886 34 T HA 0.696 5.047 4.350 0.002 0.000 0.292 34 T C -1.446 173.452 174.700 0.331 0.000 1.012 34 T CA -0.696 61.491 62.100 0.146 0.000 0.982 34 T CB 1.948 70.680 68.868 -0.228 0.000 1.018 34 T HN 0.639 nan 8.240 nan 0.000 0.451 35 V N 2.095 122.095 119.914 0.143 0.000 2.588 35 V HA 0.560 4.681 4.120 0.002 0.000 0.304 35 V C -0.458 175.536 176.094 -0.166 0.000 1.042 35 V CA -0.688 61.581 62.300 -0.050 0.000 0.877 35 V CB 1.619 33.225 31.823 -0.363 0.000 0.996 35 V HN 1.080 nan 8.190 nan 0.000 0.425 36 c N 5.948 124.485 118.600 -0.104 0.000 2.634 36 c HA 0.987 5.558 4.570 0.002 0.000 0.313 36 c C -0.554 173.369 174.090 -0.277 0.000 1.198 36 c CA -0.735 55.447 56.329 -0.246 0.000 1.605 36 c CB 1.053 43.511 42.510 -0.088 0.000 2.196 36 c HN 0.899 nan 8.230 nan 0.000 0.486 37 L N 0.144 121.083 121.223 -0.473 0.000 2.866 37 L HA 0.595 4.936 4.340 0.002 0.000 0.262 37 L C -1.209 175.388 176.870 -0.454 0.000 0.986 37 L CA -0.536 54.106 54.840 -0.330 0.000 0.925 37 L CB 0.848 42.825 42.059 -0.137 0.000 1.484 37 L HN 0.702 nan 8.230 nan 0.000 0.414 38 H N 0.537 119.394 119.070 -0.354 0.000 2.469 38 H HA 0.862 5.419 4.556 0.002 0.000 0.342 38 H C -1.186 173.898 175.328 -0.406 0.000 1.115 38 H CA 0.089 55.749 56.048 -0.647 0.000 1.204 38 H CB 1.687 30.552 29.762 -1.495 0.000 1.492 38 H HN 0.697 nan 8.280 nan 0.000 0.499 39 F N 1.274 121.055 119.950 -0.282 0.000 2.664 39 F HA 0.551 5.079 4.527 0.002 0.000 0.317 39 F C -2.284 173.628 175.800 0.186 0.000 1.108 39 F CA -1.180 56.831 58.000 0.018 0.000 0.957 39 F CB 1.480 40.558 39.000 0.130 0.000 1.365 39 F HN 0.409 nan 8.300 nan 0.000 0.475 40 Y N 1.270 121.712 120.300 0.238 0.000 2.298 40 Y HA 0.591 5.142 4.550 0.002 0.000 0.322 40 Y C -1.250 174.742 175.900 0.153 0.000 1.138 40 Y CA -1.001 57.169 58.100 0.118 0.000 1.127 40 Y CB 1.336 39.980 38.460 0.307 0.000 1.178 40 Y HN 1.097 nan 8.280 nan 0.000 0.428 41 T N 3.748 118.381 114.554 0.132 0.000 2.868 41 T HA 0.420 4.771 4.350 0.002 0.000 0.306 41 T C -0.316 174.273 174.700 -0.185 0.000 1.224 41 T CA -0.429 61.583 62.100 -0.148 0.000 1.012 41 T CB 1.570 70.268 68.868 -0.283 0.000 1.221 41 T HN 0.683 nan 8.240 nan 0.000 0.499 42 E N 1.833 121.902 120.200 -0.218 0.000 2.501 42 E HA 0.140 4.491 4.350 0.002 0.000 0.201 42 E C 1.060 177.581 176.600 -0.132 0.000 1.016 42 E CA -0.103 56.209 56.400 -0.145 0.000 0.920 42 E CB 0.305 29.932 29.700 -0.121 0.000 1.023 42 E HN 0.308 nan 8.360 nan 0.000 0.474 43 L N 0.653 121.744 121.223 -0.219 0.000 2.275 43 L HA -0.087 4.254 4.340 0.002 0.000 0.215 43 L C 2.057 178.932 176.870 0.008 0.000 1.119 43 L CA 1.368 56.122 54.840 -0.143 0.000 0.790 43 L CB -0.519 41.370 42.059 -0.283 0.000 0.919 43 L HN 0.019 nan 8.230 nan 0.000 0.443 44 S N -0.598 115.065 115.700 -0.063 0.000 2.402 44 S HA -0.212 4.259 4.470 0.002 0.000 0.233 44 S C 2.123 176.821 174.600 0.162 0.000 1.030 44 S CA 1.451 59.609 58.200 -0.071 0.000 1.003 44 S CB -0.425 62.479 63.200 -0.494 0.000 0.813 44 S HN 0.702 nan 8.310 nan 0.000 0.477 45 S N 1.317 117.068 115.700 0.085 0.000 2.428 45 S HA -0.084 4.387 4.470 0.002 0.000 0.230 45 S C 1.898 176.567 174.600 0.115 0.000 1.014 45 S CA 1.357 59.619 58.200 0.103 0.000 0.957 45 S CB -0.674 62.560 63.200 0.056 0.000 0.784 45 S HN 0.719 nan 8.310 nan 0.000 0.499 46 T N -0.547 114.072 114.554 0.110 0.000 2.999 46 T HA 0.376 4.728 4.350 0.002 0.000 0.247 46 T C 0.530 175.304 174.700 0.124 0.000 1.012 46 T CA -0.053 62.105 62.100 0.096 0.000 1.048 46 T CB -0.021 68.883 68.868 0.061 0.000 1.020 46 T HN 0.768 nan 8.240 nan 0.000 0.478 47 R N -0.754 119.851 120.500 0.176 0.000 2.826 47 R HA 0.656 4.997 4.340 0.002 0.000 0.269 47 R C -0.322 176.157 176.300 0.298 0.000 1.031 47 R CA -0.898 55.320 56.100 0.196 0.000 0.900 47 R CB 0.258 30.648 30.300 0.150 0.000 1.318 47 R HN 0.092 nan 8.270 nan 0.000 0.447 48 G N -0.472 108.469 108.800 0.236 0.000 2.528 48 G HA2 0.604 4.565 3.960 0.002 0.000 0.289 48 G HA3 0.604 4.565 3.960 0.002 0.000 0.289 48 G C -1.324 173.607 174.900 0.051 0.000 1.192 48 G CA -0.521 44.657 45.100 0.130 0.000 0.921 48 G HN 0.708 nan 8.290 nan 0.000 0.512 49 Y N -2.074 117.884 120.300 -0.571 0.000 2.604 49 Y HA 0.667 5.218 4.550 0.002 0.000 0.331 49 Y C -0.374 174.995 175.900 -0.886 0.000 1.158 49 Y CA -1.438 56.348 58.100 -0.522 0.000 1.056 49 Y CB 1.060 39.372 38.460 -0.246 0.000 1.330 49 Y HN 0.641 nan 8.280 nan 0.000 0.457 50 S N 1.754 117.356 115.700 -0.163 0.000 2.499 50 S HA 0.498 4.969 4.470 0.002 0.000 0.279 50 S C 0.167 174.786 174.600 0.031 0.000 1.219 50 S CA -0.540 57.685 58.200 0.042 0.000 1.062 50 S CB 0.254 63.594 63.200 0.233 0.000 0.978 50 S HN 0.743 nan 8.310 nan 0.000 0.489 51 I N 3.202 123.798 120.570 0.042 0.000 2.628 51 I HA 0.318 4.489 4.170 0.002 0.000 0.255 51 I C -0.019 176.204 176.117 0.177 0.000 1.119 51 I CA 0.366 61.669 61.300 0.004 0.000 1.448 51 I CB 0.210 38.134 38.000 -0.126 0.000 1.133 51 I HN 0.630 nan 8.210 nan 0.000 0.438 52 F N 0.587 120.580 119.950 0.071 0.000 2.787 52 F HA 0.431 4.959 4.527 0.002 0.000 0.340 52 F C -0.583 175.290 175.800 0.121 0.000 1.232 52 F CA -0.609 57.451 58.000 0.101 0.000 1.051 52 F CB 1.523 40.594 39.000 0.118 0.000 1.330 52 F HN -0.361 nan 8.300 nan 0.000 0.522 53 S N 5.987 121.523 115.700 -0.273 0.000 2.498 53 S HA 0.479 4.950 4.470 0.002 0.000 0.317 53 S C -1.840 172.583 174.600 -0.296 0.000 1.090 53 S CA -0.298 57.804 58.200 -0.163 0.000 1.089 53 S CB 0.543 63.693 63.200 -0.083 0.000 0.997 53 S HN 0.597 nan 8.310 nan 0.000 0.470 54 Y N 4.408 124.543 120.300 -0.275 0.000 2.376 54 Y HA 0.660 5.211 4.550 0.002 0.000 0.326 54 Y C -0.348 175.478 175.900 -0.122 0.000 0.970 54 Y CA -0.531 57.431 58.100 -0.229 0.000 1.248 54 Y CB 0.857 39.246 38.460 -0.119 0.000 1.117 54 Y HN 0.804 nan 8.280 nan 0.000 0.476 55 A N 4.045 126.736 122.820 -0.216 0.000 2.356 55 A HA 0.847 5.168 4.320 0.002 0.000 0.323 55 A C -0.562 177.027 177.584 0.008 0.000 1.119 55 A CA -0.584 51.408 52.037 -0.074 0.000 0.790 55 A CB 1.362 20.299 19.000 -0.105 0.000 1.273 55 A HN 0.629 nan 8.150 nan 0.000 0.452 56 T N 0.736 115.404 114.554 0.190 0.000 2.942 56 T HA 0.307 4.658 4.350 0.002 0.000 0.289 56 T C 1.034 175.904 174.700 0.283 0.000 1.044 56 T CA -0.737 61.530 62.100 0.278 0.000 1.023 56 T CB 1.347 70.317 68.868 0.170 0.000 1.123 56 T HN 0.606 nan 8.240 nan 0.000 0.512 57 K N 1.114 121.511 120.400 -0.005 0.000 2.211 57 K HA -0.067 4.254 4.320 0.002 0.000 0.204 57 K C 1.855 178.434 176.600 -0.036 0.000 1.047 57 K CA 1.291 57.470 56.287 -0.180 0.000 0.935 57 K CB 0.054 32.325 32.500 -0.382 0.000 0.728 57 K HN 0.411 nan 8.250 nan 0.000 0.452 58 R N 0.159 120.662 120.500 0.004 0.000 2.189 58 R HA 0.023 4.364 4.340 0.002 0.000 0.203 58 R C 0.619 176.945 176.300 0.044 0.000 1.012 58 R CA 0.301 56.412 56.100 0.019 0.000 1.015 58 R CB 0.282 30.597 30.300 0.024 0.000 0.938 58 R HN 0.002 nan 8.270 nan 0.000 0.472 59 Q N 0.786 120.630 119.800 0.073 0.000 2.275 59 Q HA 0.041 4.382 4.340 0.002 0.000 0.266 59 Q C -0.526 175.511 176.000 0.062 0.000 1.002 59 Q CA -0.418 55.423 55.803 0.063 0.000 0.761 59 Q CB 1.526 30.315 28.738 0.086 0.000 1.255 59 Q HN 0.093 nan 8.270 nan 0.000 0.446 60 D N 2.271 122.687 120.400 0.026 0.000 2.224 60 D HA -0.088 4.553 4.640 0.002 0.000 0.205 60 D C -0.377 175.921 176.300 -0.005 0.000 0.965 60 D CA 0.638 54.644 54.000 0.009 0.000 0.852 60 D CB 0.240 41.030 40.800 -0.017 0.000 0.947 60 D HN 0.386 nan 8.370 nan 0.000 0.494 61 N N 0.623 119.311 118.700 -0.020 0.000 2.761 61 N HA 0.080 4.821 4.740 0.002 0.000 0.317 61 N C 0.652 176.130 175.510 -0.052 0.000 1.546 61 N CA -0.178 52.845 53.050 -0.045 0.000 1.015 61 N CB 1.164 39.594 38.487 -0.096 0.000 1.343 61 N HN 0.149 nan 8.380 nan 0.000 0.504 62 E N 0.766 120.987 120.200 0.036 0.000 2.047 62 E HA 0.105 4.456 4.350 0.002 0.000 0.191 62 E C -0.208 176.328 176.600 -0.105 0.000 0.987 62 E CA 1.242 57.671 56.400 0.049 0.000 0.799 62 E CB 0.288 30.151 29.700 0.272 0.000 0.752 62 E HN 0.382 nan 8.360 nan 0.000 0.449 63 I N 0.968 121.510 120.570 -0.047 0.000 2.478 63 I HA 0.309 4.480 4.170 0.002 0.000 0.287 63 I C -1.399 174.748 176.117 0.050 0.000 1.042 63 I CA -1.068 60.131 61.300 -0.168 0.000 1.067 63 I CB 2.068 39.822 38.000 -0.410 0.000 1.233 63 I HN -0.019 nan 8.210 nan 0.000 0.431 64 L N 8.274 129.497 121.223 -0.001 0.000 2.446 64 L HA 0.596 4.937 4.340 0.002 0.000 0.268 64 L C -1.150 175.885 176.870 0.275 0.000 0.975 64 L CA -0.078 54.847 54.840 0.142 0.000 0.848 64 L CB 1.480 43.564 42.059 0.041 0.000 1.225 64 L HN 0.419 nan 8.230 nan 0.000 0.410 65 I N 5.312 126.151 120.570 0.447 0.000 2.315 65 I HA 0.431 4.602 4.170 0.002 0.000 0.291 65 I C -0.909 175.473 176.117 0.441 0.000 1.006 65 I CA -0.312 61.302 61.300 0.523 0.000 1.265 65 I CB 1.120 39.411 38.000 0.485 0.000 1.387 65 I HN 0.554 nan 8.210 nan 0.000 0.475 66 F N 6.674 126.759 119.950 0.224 0.000 2.619 66 F HA 0.434 4.962 4.527 0.002 0.000 0.308 66 F C -1.657 174.154 175.800 0.018 0.000 1.097 66 F CA -0.761 57.279 58.000 0.066 0.000 0.953 66 F CB 2.279 41.289 39.000 0.017 0.000 1.287 66 F HN 0.451 nan 8.300 nan 0.000 0.446 67 W N 6.251 126.993 121.300 -0.929 0.000 2.329 67 W HA 0.532 5.192 4.660 0.001 0.000 0.312 67 W C -1.238 174.884 176.519 -0.661 0.000 1.054 67 W CA -0.732 56.111 57.345 -0.836 0.000 1.245 67 W CB 1.670 30.266 29.460 -1.440 0.000 1.255 67 W HN 0.675 nan 8.180 nan 0.000 0.436 68 S N 5.212 120.519 115.700 -0.656 0.000 2.489 68 S HA 0.308 4.779 4.470 0.002 0.000 0.291 68 S C -0.258 174.038 174.600 -0.506 0.000 1.151 68 S CA -0.770 57.271 58.200 -0.266 0.000 1.082 68 S CB 2.123 65.316 63.200 -0.012 0.000 1.019 68 S HN 0.553 nan 8.310 nan 0.000 0.492 69 K N 1.506 121.834 120.400 -0.120 0.000 2.489 69 K HA -0.043 4.278 4.320 0.002 0.000 0.278 69 K C -0.448 176.119 176.600 -0.055 0.000 1.000 69 K CA 0.643 56.945 56.287 0.026 0.000 1.012 69 K CB -0.051 32.522 32.500 0.121 0.000 0.903 69 K HN 0.781 nan 8.250 nan 0.000 0.485 70 D N 2.089 122.502 120.400 0.021 0.000 3.059 70 D HA -0.233 4.408 4.640 0.002 0.000 0.220 70 D C 0.462 176.696 176.300 -0.110 0.000 1.169 70 D CA 1.428 55.428 54.000 -0.001 0.000 0.902 70 D CB -0.930 39.880 40.800 0.016 0.000 1.116 70 D HN 0.570 nan 8.370 nan 0.000 0.417 71 I N -1.841 118.557 120.570 -0.287 0.000 3.664 71 I HA 0.438 4.609 4.170 0.002 0.000 0.251 71 I C 1.525 177.348 176.117 -0.491 0.000 1.134 71 I CA 0.552 61.659 61.300 -0.321 0.000 1.520 71 I CB 0.590 38.410 38.000 -0.300 0.000 1.638 71 I HN 0.220 nan 8.210 nan 0.000 0.431 72 G N -0.192 108.011 108.800 -0.996 0.000 2.334 72 G HA2 0.040 4.001 3.960 0.002 0.000 0.249 72 G HA3 0.040 4.001 3.960 0.002 0.000 0.249 72 G C -1.739 172.447 174.900 -1.190 0.000 1.327 72 G CA -0.852 43.468 45.100 -1.301 0.000 0.979 72 G HN -0.024 nan 8.290 nan 0.000 0.471 73 Y N 1.114 121.189 120.300 -0.374 0.000 2.359 73 Y HA 0.539 5.090 4.550 0.002 0.000 0.330 73 Y C 1.100 176.918 175.900 -0.136 0.000 1.143 73 Y CA 0.608 58.616 58.100 -0.154 0.000 1.318 73 Y CB 1.670 40.009 38.460 -0.202 0.000 1.234 73 Y HN 0.628 nan 8.280 nan 0.000 0.522 74 S N 4.660 120.456 115.700 0.160 0.000 2.478 74 S HA 0.596 5.067 4.470 0.002 0.000 0.312 74 S C -1.417 173.383 174.600 0.333 0.000 1.094 74 S CA -0.613 57.681 58.200 0.158 0.000 1.081 74 S CB 0.377 63.636 63.200 0.098 0.000 1.007 74 S HN 0.459 nan 8.310 nan 0.000 0.475 75 F N 3.597 123.633 119.950 0.143 0.000 2.467 75 F HA 0.659 5.187 4.527 0.002 0.000 0.336 75 F C -0.447 175.421 175.800 0.115 0.000 1.123 75 F CA -0.251 57.886 58.000 0.229 0.000 0.964 75 F CB 2.005 41.238 39.000 0.387 0.000 1.136 75 F HN 0.609 nan 8.300 nan 0.000 0.447 76 T N 5.822 120.108 114.554 -0.447 0.000 2.841 76 T HA 0.612 4.963 4.350 0.002 0.000 0.285 76 T C -1.181 173.148 174.700 -0.619 0.000 0.991 76 T CA -0.586 61.257 62.100 -0.429 0.000 0.966 76 T CB 1.538 70.265 68.868 -0.235 0.000 0.962 76 T HN 0.334 nan 8.240 nan 0.000 0.438 77 V N 2.097 121.662 119.914 -0.583 0.000 2.487 77 V HA 0.670 4.792 4.120 0.002 0.000 0.298 77 V C 1.030 176.753 176.094 -0.617 0.000 1.028 77 V CA -0.504 61.417 62.300 -0.631 0.000 0.860 77 V CB 1.380 32.698 31.823 -0.842 0.000 0.991 77 V HN 1.201 nan 8.190 nan 0.000 0.427 78 G N 3.430 111.886 108.800 -0.574 0.000 2.379 78 G HA2 0.041 4.002 3.960 0.002 0.000 0.297 78 G HA3 0.041 4.002 3.960 0.002 0.000 0.297 78 G C 1.252 175.933 174.900 -0.366 0.000 1.004 78 G CA 1.068 45.812 45.100 -0.593 0.000 0.921 78 G HN 2.327 nan 8.290 nan 0.000 0.511 79 G N -2.188 106.458 108.800 -0.256 0.000 2.253 79 G HA2 -0.137 3.824 3.960 0.002 0.000 0.251 79 G HA3 -0.137 3.824 3.960 0.002 0.000 0.251 79 G C 0.606 175.393 174.900 -0.188 0.000 0.998 79 G CA 0.743 45.735 45.100 -0.180 0.000 0.621 79 G HN 1.730 nan 8.290 nan 0.000 0.524 80 S N 0.826 116.384 115.700 -0.236 0.000 2.513 80 S HA 0.536 5.007 4.470 0.002 0.000 0.276 80 S C -0.077 174.413 174.600 -0.183 0.000 1.254 80 S CA -0.269 57.820 58.200 -0.185 0.000 1.053 80 S CB 1.882 64.980 63.200 -0.171 0.000 0.958 80 S HN 0.508 nan 8.310 nan 0.000 0.491 81 E N 3.166 123.283 120.200 -0.138 0.000 2.183 81 E HA 0.588 4.939 4.350 0.002 0.000 0.271 81 E C -0.891 175.655 176.600 -0.091 0.000 0.919 81 E CA -0.711 55.617 56.400 -0.120 0.000 0.781 81 E CB 0.827 30.452 29.700 -0.124 0.000 1.140 81 E HN 0.688 nan 8.360 nan 0.000 0.402 82 I N 0.462 120.996 120.570 -0.059 0.000 2.892 82 I HA 0.507 4.678 4.170 0.002 0.000 0.306 82 I C -1.391 174.623 176.117 -0.173 0.000 1.078 82 I CA -1.318 59.907 61.300 -0.125 0.000 1.032 82 I CB 1.377 39.289 38.000 -0.147 0.000 1.229 82 I HN 0.308 nan 8.210 nan 0.000 0.435 83 L N 3.409 124.449 121.223 -0.305 0.000 2.331 83 L HA 0.522 4.863 4.340 0.002 0.000 0.275 83 L C -1.019 175.521 176.870 -0.551 0.000 1.022 83 L CA -0.041 54.621 54.840 -0.297 0.000 0.812 83 L CB 1.301 43.230 42.059 -0.217 0.000 1.257 83 L HN 0.438 nan 8.230 nan 0.000 0.435 84 F N 0.884 120.711 119.950 -0.205 0.000 2.443 84 F HA 0.376 4.904 4.527 0.002 0.000 0.369 84 F C 0.499 176.221 175.800 -0.131 0.000 1.090 84 F CA -0.899 56.979 58.000 -0.203 0.000 1.129 84 F CB 0.846 39.602 39.000 -0.406 0.000 1.367 84 F HN 0.400 nan 8.300 nan 0.000 0.465 85 E N 1.458 121.657 120.200 -0.001 0.000 2.481 85 E HA 0.231 4.582 4.350 0.002 0.000 0.263 85 E C -0.705 175.924 176.600 0.049 0.000 0.992 85 E CA 0.427 56.807 56.400 -0.034 0.000 0.938 85 E CB 0.673 30.350 29.700 -0.038 0.000 0.933 85 E HN 0.256 nan 8.360 nan 0.000 0.453 86 V N 5.887 125.809 119.914 0.013 0.000 2.445 86 V HA 0.314 4.435 4.120 0.002 0.000 0.283 86 V C -2.266 173.903 176.094 0.126 0.000 1.014 86 V CA -1.508 60.874 62.300 0.138 0.000 0.852 86 V CB 1.486 33.493 31.823 0.306 0.000 1.021 86 V HN 0.628 nan 8.190 nan 0.000 0.435 87 P HA 0.474 nan 4.420 nan 0.000 0.282 87 P C -0.125 177.242 177.300 0.112 0.000 1.259 87 P CA -0.444 62.710 63.100 0.091 0.000 0.826 87 P CB 0.534 32.268 31.700 0.056 0.000 1.064 88 E N -0.831 119.430 120.200 0.102 0.000 2.246 88 E HA -0.181 4.170 4.350 0.002 0.000 0.211 88 E C -0.847 175.818 176.600 0.107 0.000 1.278 88 E CA -0.098 56.356 56.400 0.091 0.000 0.694 88 E CB -2.074 27.666 29.700 0.067 0.000 1.166 88 E HN 0.116 nan 8.360 nan 0.000 0.370 89 V N 1.294 121.289 119.914 0.134 0.000 2.763 89 V HA 0.255 4.376 4.120 0.002 0.000 0.306 89 V C 0.586 176.717 176.094 0.062 0.000 1.059 89 V CA 1.181 63.548 62.300 0.110 0.000 1.138 89 V CB 1.559 33.432 31.823 0.083 0.000 0.940 89 V HN 0.591 nan 8.190 nan 0.000 0.489 90 T N 4.416 118.998 114.554 0.046 0.000 2.918 90 T HA 0.371 4.723 4.350 0.002 0.000 0.286 90 T C -0.571 174.146 174.700 0.028 0.000 1.026 90 T CA -0.260 61.862 62.100 0.036 0.000 1.031 90 T CB 1.523 70.412 68.868 0.034 0.000 1.046 90 T HN 0.865 nan 8.240 nan 0.000 0.479 91 V N 4.357 124.300 119.914 0.048 0.000 2.326 91 V HA 0.717 4.838 4.120 0.002 0.000 0.249 91 V C -0.106 176.052 176.094 0.105 0.000 1.114 91 V CA 0.559 62.918 62.300 0.098 0.000 1.028 91 V CB -1.157 30.727 31.823 0.102 0.000 1.170 91 V HN 1.093 nan 8.190 nan 0.000 0.494 92 A N 6.792 129.637 122.820 0.042 0.000 2.586 92 A HA 0.840 5.161 4.320 0.002 0.000 0.291 92 A C -3.218 174.083 177.584 -0.471 0.000 1.062 92 A CA -1.308 50.590 52.037 -0.231 0.000 0.666 92 A CB 1.384 20.298 19.000 -0.143 0.000 1.281 92 A HN 0.547 nan 8.150 nan 0.000 0.421 93 P HA 0.354 nan 4.420 nan 0.000 0.267 93 P C -0.761 176.346 177.300 -0.323 0.000 1.200 93 P CA 0.085 62.860 63.100 -0.541 0.000 0.772 93 P CB 0.590 32.129 31.700 -0.269 0.000 0.855 94 V N 3.080 122.716 119.914 -0.464 0.000 2.680 94 V HA 0.309 4.430 4.120 0.002 0.000 0.309 94 V C -0.171 175.700 176.094 -0.371 0.000 1.052 94 V CA -0.531 61.534 62.300 -0.392 0.000 0.908 94 V CB 1.743 33.251 31.823 -0.525 0.000 1.001 94 V HN 0.621 nan 8.190 nan 0.000 0.431 95 H N 5.549 124.400 119.070 -0.365 0.000 2.466 95 H HA 0.667 5.224 4.556 0.002 0.000 0.338 95 H C -1.056 174.054 175.328 -0.363 0.000 1.091 95 H CA -0.482 55.231 56.048 -0.559 0.000 1.207 95 H CB 1.819 31.198 29.762 -0.639 0.000 1.466 95 H HN 0.756 nan 8.280 nan 0.000 0.493 96 I N 2.107 122.190 120.570 -0.812 0.000 2.689 96 I HA 0.471 4.642 4.170 0.002 0.000 0.299 96 I C -1.184 174.445 176.117 -0.813 0.000 1.059 96 I CA -0.778 60.102 61.300 -0.700 0.000 1.055 96 I CB 1.988 39.616 38.000 -0.620 0.000 1.243 96 I HN 0.389 nan 8.210 nan 0.000 0.425 97 c N 3.170 121.379 118.600 -0.651 0.000 2.498 97 c HA 0.825 5.396 4.570 0.002 0.000 0.316 97 c C 0.144 173.867 174.090 -0.612 0.000 1.209 97 c CA -0.080 55.916 56.329 -0.555 0.000 1.518 97 c CB 1.771 43.972 42.510 -0.514 0.000 2.147 97 c HN 0.895 nan 8.230 nan 0.000 0.483 98 T N 1.946 116.191 114.554 -0.516 0.000 2.933 98 T HA 0.780 5.131 4.350 0.002 0.000 0.305 98 T C -0.830 173.695 174.700 -0.292 0.000 1.092 98 T CA -0.188 61.590 62.100 -0.537 0.000 1.008 98 T CB 1.179 69.626 68.868 -0.701 0.000 1.102 98 T HN 0.976 nan 8.240 nan 0.000 0.469 99 S N 3.255 118.781 115.700 -0.290 0.000 2.588 99 S HA 0.837 5.308 4.470 0.002 0.000 0.275 99 S C -1.751 172.744 174.600 -0.175 0.000 1.130 99 S CA -0.943 57.100 58.200 -0.261 0.000 0.855 99 S CB 1.771 64.837 63.200 -0.222 0.000 1.116 99 S HN 0.920 nan 8.310 nan 0.000 0.472 100 W N 1.487 122.418 121.300 -0.616 0.000 3.256 100 W HA 0.654 5.315 4.660 0.002 0.000 0.324 100 W C -1.751 174.604 176.519 -0.274 0.000 1.196 100 W CA -0.369 56.752 57.345 -0.372 0.000 1.206 100 W CB 1.373 30.619 29.460 -0.357 0.000 1.385 100 W HN 0.953 nan 8.180 nan 0.000 0.522 101 E N 3.812 123.426 120.200 -0.976 0.000 2.218 101 E HA 0.241 4.592 4.350 0.002 0.000 0.263 101 E C 0.126 175.932 176.600 -1.324 0.000 0.879 101 E CA -0.141 55.678 56.400 -0.968 0.000 0.762 101 E CB 2.442 31.883 29.700 -0.432 0.000 1.166 101 E HN 0.468 nan 8.360 nan 0.000 0.415 102 S N 3.515 118.409 115.700 -1.343 0.000 2.356 102 S HA -0.197 4.274 4.470 0.002 0.000 0.223 102 S C 1.903 176.333 174.600 -0.282 0.000 1.032 102 S CA 1.846 59.620 58.200 -0.711 0.000 1.005 102 S CB -0.236 62.815 63.200 -0.247 0.000 0.867 102 S HN 0.648 nan 8.310 nan 0.000 0.449 103 A N 0.811 123.490 122.820 -0.235 0.000 1.927 103 A HA -0.150 4.171 4.320 0.002 0.000 0.220 103 A C 2.386 179.911 177.584 -0.100 0.000 1.185 103 A CA 2.782 54.746 52.037 -0.121 0.000 0.639 103 A CB -0.892 18.046 19.000 -0.103 0.000 0.820 103 A HN 0.894 nan 8.150 nan 0.000 0.451 104 S N -4.076 111.537 115.700 -0.145 0.000 2.554 104 S HA 0.432 4.903 4.470 0.002 0.000 0.227 104 S C 1.479 176.040 174.600 -0.064 0.000 1.050 104 S CA 1.106 59.254 58.200 -0.088 0.000 0.927 104 S CB 0.189 63.337 63.200 -0.087 0.000 0.859 104 S HN 2.024 nan 8.310 nan 0.000 0.494 105 G N 1.648 110.375 108.800 -0.122 0.000 2.162 105 G HA2 -0.238 3.724 3.960 0.002 0.000 0.260 105 G HA3 -0.238 3.724 3.960 0.002 0.000 0.260 105 G C 0.016 174.943 174.900 0.045 0.000 0.976 105 G CA 0.271 45.375 45.100 0.007 0.000 0.655 105 G HN 0.602 nan 8.290 nan 0.000 0.533 106 I N 1.333 121.876 120.570 -0.045 0.000 2.471 106 I HA 0.372 4.543 4.170 0.002 0.000 0.286 106 I C 1.016 177.178 176.117 0.074 0.000 1.079 106 I CA -0.339 60.972 61.300 0.018 0.000 1.398 106 I CB 1.141 39.129 38.000 -0.020 0.000 1.403 106 I HN 0.187 nan 8.210 nan 0.000 0.530 107 V N 3.517 123.546 119.914 0.192 0.000 2.581 107 V HA 0.586 4.707 4.120 0.002 0.000 0.303 107 V C -0.450 175.736 176.094 0.153 0.000 1.041 107 V CA -0.575 61.866 62.300 0.236 0.000 0.907 107 V CB 1.790 33.888 31.823 0.458 0.000 0.994 107 V HN 0.728 nan 8.190 nan 0.000 0.442 108 E N 3.314 123.537 120.200 0.038 0.000 2.212 108 E HA 0.578 4.929 4.350 0.002 0.000 0.268 108 E C -1.858 174.655 176.600 -0.144 0.000 0.902 108 E CA -0.470 55.931 56.400 0.001 0.000 0.779 108 E CB 2.812 32.601 29.700 0.148 0.000 1.172 108 E HN 0.742 nan 8.360 nan 0.000 0.409 109 F N 2.514 122.131 119.950 -0.554 0.000 2.539 109 F HA 0.378 4.906 4.527 0.002 0.000 0.328 109 F C -1.644 173.786 175.800 -0.617 0.000 1.148 109 F CA -0.625 56.911 58.000 -0.773 0.000 0.940 109 F CB 0.870 38.837 39.000 -1.721 0.000 1.194 109 F HN 0.422 nan 8.300 nan 0.000 0.438 110 W N 6.237 127.121 121.300 -0.693 0.000 2.417 110 W HA 0.663 5.324 4.660 0.002 0.000 0.315 110 W C -1.320 174.888 176.519 -0.518 0.000 1.045 110 W CA -1.049 56.006 57.345 -0.483 0.000 1.221 110 W CB 1.655 30.859 29.460 -0.426 0.000 1.309 110 W HN 0.139 nan 8.180 nan 0.000 0.453 111 V N 4.660 124.469 119.914 -0.176 0.000 2.334 111 V HA 0.184 4.306 4.120 0.002 0.000 0.281 111 V C -0.128 175.855 176.094 -0.185 0.000 1.016 111 V CA -0.888 61.310 62.300 -0.170 0.000 0.832 111 V CB 1.200 32.990 31.823 -0.056 0.000 0.999 111 V HN 0.665 nan 8.190 nan 0.000 0.439 112 D N 4.508 124.764 120.400 -0.240 0.000 2.723 112 D HA -0.192 4.449 4.640 0.002 0.000 0.236 112 D C 1.316 176.985 176.300 -1.052 0.000 1.138 112 D CA 1.629 55.358 54.000 -0.452 0.000 0.676 112 D CB -1.041 39.670 40.800 -0.149 0.000 1.069 112 D HN 1.371 nan 8.370 nan 0.000 0.430 113 G N -1.017 107.232 108.800 -0.918 0.000 2.179 113 G HA2 -0.335 3.627 3.960 0.002 0.000 0.260 113 G HA3 -0.335 3.627 3.960 0.002 0.000 0.260 113 G C 0.199 175.057 174.900 -0.071 0.000 0.977 113 G CA 0.621 45.308 45.100 -0.687 0.000 0.641 113 G HN 0.334 nan 8.290 nan 0.000 0.533 114 K N 1.119 121.454 120.400 -0.109 0.000 2.206 114 K HA 0.520 4.841 4.320 0.002 0.000 0.264 114 K C -2.752 173.625 176.600 -0.372 0.000 0.967 114 K CA -2.090 54.115 56.287 -0.137 0.000 0.844 114 K CB 2.478 34.891 32.500 -0.145 0.000 1.099 114 K HN 0.114 nan 8.250 nan 0.000 0.441 115 P HA 0.244 nan 4.420 nan 0.000 0.280 115 P C -0.225 176.663 177.300 -0.687 0.000 1.244 115 P CA -0.511 61.732 63.100 -1.428 0.000 0.784 115 P CB 0.747 31.373 31.700 -1.790 0.000 0.913 116 R N 1.498 121.657 120.500 -0.568 0.000 2.583 116 R HA 0.322 4.664 4.340 0.002 0.000 0.268 116 R C 0.300 176.477 176.300 -0.205 0.000 1.101 116 R CA -1.101 54.845 56.100 -0.258 0.000 1.180 116 R CB 0.191 30.386 30.300 -0.175 0.000 1.128 116 R HN 0.299 nan 8.270 nan 0.000 0.568 117 V N 1.695 121.587 119.914 -0.037 0.000 3.178 117 V HA -0.031 4.090 4.120 0.002 0.000 0.306 117 V C 0.625 176.753 176.094 0.057 0.000 1.107 117 V CA 0.325 62.615 62.300 -0.017 0.000 1.195 117 V CB 0.401 32.229 31.823 0.009 0.000 0.993 117 V HN 0.555 nan 8.190 nan 0.000 0.493 118 R N 3.979 124.491 120.500 0.020 0.000 2.490 118 R HA 0.498 4.839 4.340 0.002 0.000 0.278 118 R C -0.513 175.839 176.300 0.086 0.000 1.069 118 R CA -0.322 55.815 56.100 0.063 0.000 1.080 118 R CB 0.822 31.135 30.300 0.022 0.000 1.030 118 R HN 0.680 nan 8.270 nan 0.000 0.491 119 K N 0.049 120.527 120.400 0.130 0.000 2.399 119 K HA 0.370 4.691 4.320 0.002 0.000 0.260 119 K C -0.986 175.675 176.600 0.101 0.000 1.049 119 K CA -0.807 55.525 56.287 0.075 0.000 0.890 119 K CB 2.164 34.661 32.500 -0.004 0.000 1.430 119 K HN 0.337 nan 8.250 nan 0.000 0.459 120 S N 0.814 116.558 115.700 0.073 0.000 2.472 120 S HA 0.701 5.173 4.470 0.002 0.000 0.303 120 S C -1.711 172.968 174.600 0.131 0.000 1.099 120 S CA -0.659 57.599 58.200 0.098 0.000 1.077 120 S CB 0.460 63.693 63.200 0.056 0.000 1.031 120 S HN 0.402 nan 8.310 nan 0.000 0.487 121 L N 4.714 126.066 121.223 0.214 0.000 2.614 121 L HA 0.509 4.850 4.340 0.002 0.000 0.264 121 L C -0.809 176.267 176.870 0.342 0.000 0.940 121 L CA -0.048 54.925 54.840 0.222 0.000 0.903 121 L CB 1.395 43.603 42.059 0.248 0.000 1.306 121 L HN 0.738 nan 8.230 nan 0.000 0.410 122 K N 2.867 123.386 120.400 0.200 0.000 3.419 122 K HA -0.221 4.100 4.320 0.002 0.000 0.272 122 K C -0.065 176.805 176.600 0.450 0.000 0.973 122 K CA 0.729 57.164 56.287 0.246 0.000 0.749 122 K CB -0.756 31.767 32.500 0.039 0.000 1.403 122 K HN 0.740 nan 8.250 nan 0.000 0.456 123 K N 0.235 120.803 120.400 0.280 0.000 2.451 123 K HA 0.113 4.434 4.320 0.002 0.000 0.280 123 K C 1.279 178.016 176.600 0.229 0.000 1.020 123 K CA 1.322 57.731 56.287 0.203 0.000 1.008 123 K CB 0.130 32.694 32.500 0.107 0.000 0.917 123 K HN 0.534 nan 8.250 nan 0.000 0.478 124 G N 2.885 111.810 108.800 0.208 0.000 2.205 124 G HA2 -0.341 3.620 3.960 0.002 0.000 0.261 124 G HA3 -0.341 3.620 3.960 0.002 0.000 0.261 124 G C -0.053 175.017 174.900 0.283 0.000 0.980 124 G CA 0.470 45.683 45.100 0.188 0.000 0.632 124 G HN 0.730 nan 8.290 nan 0.000 0.533 125 Y N 1.681 122.164 120.300 0.305 0.000 2.335 125 Y HA 0.484 5.035 4.550 0.002 0.000 0.348 125 Y C 0.639 176.773 175.900 0.390 0.000 1.280 125 Y CA 1.282 59.565 58.100 0.305 0.000 1.504 125 Y CB 0.922 39.554 38.460 0.286 0.000 1.366 125 Y HN 0.102 nan 8.280 nan 0.000 0.621 126 T N 3.779 118.135 114.554 -0.330 0.000 2.879 126 T HA 0.385 4.736 4.350 0.002 0.000 0.290 126 T C -1.275 173.333 174.700 -0.154 0.000 0.993 126 T CA -0.645 61.436 62.100 -0.031 0.000 0.975 126 T CB 1.078 69.920 68.868 -0.044 0.000 0.981 126 T HN 0.445 nan 8.240 nan 0.000 0.439 127 V N 3.114 123.166 119.914 0.230 0.000 2.498 127 V HA 0.537 4.658 4.120 0.002 0.000 0.279 127 V C 1.208 177.419 176.094 0.194 0.000 1.048 127 V CA -0.405 62.032 62.300 0.229 0.000 0.967 127 V CB 1.315 33.236 31.823 0.164 0.000 0.988 127 V HN 1.035 nan 8.190 nan 0.000 0.473 128 G N 3.077 112.001 108.800 0.207 0.000 2.544 128 G HA2 0.409 4.370 3.960 0.002 0.000 0.242 128 G HA3 0.409 4.370 3.960 0.002 0.000 0.242 128 G C 0.761 175.812 174.900 0.251 0.000 1.247 128 G CA 0.242 45.453 45.100 0.185 0.000 0.840 128 G HN 1.042 nan 8.290 nan 0.000 0.578 129 A N 0.584 123.514 122.820 0.184 0.000 2.169 129 A HA 0.274 4.595 4.320 0.002 0.000 0.210 129 A C 1.160 178.829 177.584 0.142 0.000 1.168 129 A CA 0.158 52.310 52.037 0.192 0.000 0.813 129 A CB 0.089 19.180 19.000 0.153 0.000 0.861 129 A HN 0.607 nan 8.150 nan 0.000 0.481 130 E N 1.294 121.562 120.200 0.113 0.000 1.861 130 E HA 0.481 4.832 4.350 0.002 0.000 0.263 130 E C -0.604 176.102 176.600 0.177 0.000 1.137 130 E CA -0.281 56.183 56.400 0.107 0.000 0.944 130 E CB 0.082 29.805 29.700 0.039 0.000 1.092 130 E HN 0.419 nan 8.360 nan 0.000 0.420 131 A N 2.926 125.791 122.820 0.075 0.000 2.374 131 A HA 0.450 4.771 4.320 0.002 0.000 0.317 131 A C -0.638 176.763 177.584 -0.306 0.000 1.094 131 A CA -0.684 51.241 52.037 -0.187 0.000 0.765 131 A CB 2.075 20.574 19.000 -0.835 0.000 1.268 131 A HN 0.378 nan 8.150 nan 0.000 0.438 132 S N 1.698 117.030 115.700 -0.614 0.000 2.448 132 S HA 0.589 5.061 4.470 0.002 0.000 0.320 132 S C -0.639 173.648 174.600 -0.521 0.000 1.071 132 S CA -0.450 57.338 58.200 -0.685 0.000 1.113 132 S CB -0.502 62.033 63.200 -1.108 0.000 0.972 132 S HN 0.450 nan 8.310 nan 0.000 0.465 133 I N 6.239 126.583 120.570 -0.376 0.000 2.330 133 I HA 0.481 4.652 4.170 0.002 0.000 0.289 133 I C -0.431 175.545 176.117 -0.235 0.000 1.001 133 I CA -0.453 60.643 61.300 -0.341 0.000 1.193 133 I CB 1.221 39.099 38.000 -0.204 0.000 1.345 133 I HN 0.492 nan 8.210 nan 0.000 0.461 134 I N 6.803 127.201 120.570 -0.287 0.000 2.499 134 I HA 0.324 4.495 4.170 0.002 0.000 0.288 134 I C -1.031 174.991 176.117 -0.158 0.000 1.048 134 I CA -0.822 60.381 61.300 -0.162 0.000 1.062 134 I CB 2.296 40.188 38.000 -0.180 0.000 1.238 134 I HN 0.269 nan 8.210 nan 0.000 0.426 135 L N 4.953 126.157 121.223 -0.032 0.000 2.309 135 L HA 0.658 4.999 4.340 0.002 0.000 0.282 135 L C 0.944 177.723 176.870 -0.152 0.000 1.036 135 L CA 0.300 55.143 54.840 0.006 0.000 0.806 135 L CB 1.013 43.203 42.059 0.218 0.000 1.220 135 L HN 0.892 nan 8.230 nan 0.000 0.429 136 G N 1.469 110.019 108.800 -0.417 0.000 2.254 136 G HA2 -0.155 3.807 3.960 0.002 0.000 0.225 136 G HA3 -0.155 3.807 3.960 0.002 0.000 0.225 136 G C 0.278 174.878 174.900 -0.501 0.000 1.003 136 G CA -0.353 44.221 45.100 -0.877 0.000 0.622 136 G HN 0.461 nan 8.290 nan 0.000 0.507 137 Q N -0.161 119.399 119.800 -0.400 0.000 2.456 137 Q HA 0.580 4.921 4.340 0.002 0.000 0.283 137 Q C -1.256 174.642 176.000 -0.169 0.000 1.084 137 Q CA -0.781 54.787 55.803 -0.390 0.000 0.801 137 Q CB 1.919 30.031 28.738 -1.044 0.000 1.434 137 Q HN 0.258 nan 8.270 nan 0.000 0.419 138 E N 1.711 121.923 120.200 0.019 0.000 2.134 138 E HA 0.187 4.538 4.350 0.002 0.000 0.278 138 E C -1.006 175.703 176.600 0.182 0.000 0.959 138 E CA -0.335 56.134 56.400 0.116 0.000 0.783 138 E CB 0.961 30.780 29.700 0.198 0.000 1.095 138 E HN 0.418 nan 8.360 nan 0.000 0.399 139 Q N 2.831 122.699 119.800 0.114 0.000 2.304 139 Q HA 0.112 4.453 4.340 0.002 0.000 0.260 139 Q C -0.252 175.745 176.000 -0.005 0.000 0.965 139 Q CA -0.063 55.783 55.803 0.071 0.000 0.898 139 Q CB 0.925 29.652 28.738 -0.018 0.000 1.196 139 Q HN 0.358 nan 8.270 nan 0.000 0.402 140 D N 0.179 120.548 120.400 -0.051 0.000 2.433 140 D HA 0.059 4.700 4.640 0.002 0.000 0.211 140 D C -0.126 176.133 176.300 -0.068 0.000 1.114 140 D CA 0.415 54.380 54.000 -0.059 0.000 0.837 140 D CB 0.715 41.480 40.800 -0.058 0.000 0.984 140 D HN 0.471 nan 8.370 nan 0.000 0.505 141 S N -0.909 114.734 115.700 -0.095 0.000 2.638 141 S HA 0.399 4.870 4.470 0.002 0.000 0.274 141 S C -0.702 173.878 174.600 -0.032 0.000 1.157 141 S CA -0.922 57.246 58.200 -0.054 0.000 0.826 141 S CB 1.093 64.243 63.200 -0.083 0.000 1.139 141 S HN -0.058 nan 8.310 nan 0.000 0.474 142 F N 2.334 122.220 119.950 -0.107 0.000 2.506 142 F HA 0.446 4.974 4.527 0.002 0.000 0.353 142 F C 1.487 177.217 175.800 -0.116 0.000 1.194 142 F CA 1.399 59.339 58.000 -0.101 0.000 1.048 142 F CB -0.731 38.221 39.000 -0.079 0.000 1.160 142 F HN 1.275 nan 8.300 nan 0.000 0.598 143 G N 2.837 111.389 108.800 -0.413 0.000 2.141 143 G HA2 0.044 4.005 3.960 0.002 0.000 0.231 143 G HA3 0.044 4.005 3.960 0.002 0.000 0.231 143 G C 0.211 174.906 174.900 -0.343 0.000 0.984 143 G CA -0.262 44.623 45.100 -0.359 0.000 0.660 143 G HN 1.516 nan 8.290 nan 0.000 0.525 144 G N -0.967 107.525 108.800 -0.512 0.000 2.500 144 G HA2 0.566 4.527 3.960 0.002 0.000 0.299 144 G HA3 0.566 4.527 3.960 0.002 0.000 0.299 144 G C -0.143 174.178 174.900 -0.965 0.000 1.242 144 G CA 0.420 44.865 45.100 -1.091 0.000 0.859 144 G HN 1.262 nan 8.290 nan 0.000 0.481 145 N N -0.503 117.711 118.700 -0.811 0.000 2.708 145 N HA -0.150 4.591 4.740 0.002 0.000 0.255 145 N C -0.557 174.756 175.510 -0.329 0.000 1.046 145 N CA 0.401 53.187 53.050 -0.439 0.000 0.715 145 N CB -0.942 37.404 38.487 -0.236 0.000 0.895 145 N HN 0.388 nan 8.380 nan 0.000 0.545 146 F N 0.909 120.812 119.950 -0.077 0.000 2.382 146 F HA 0.335 4.863 4.527 0.002 0.000 0.331 146 F C 1.286 177.074 175.800 -0.020 0.000 1.121 146 F CA -0.582 57.380 58.000 -0.064 0.000 1.183 146 F CB 0.598 39.552 39.000 -0.077 0.000 1.207 146 F HN 0.025 nan 8.300 nan 0.000 0.555 147 E N 0.267 120.587 120.200 0.201 0.000 2.187 147 E HA 0.331 4.682 4.350 0.002 0.000 0.268 147 E C 0.729 177.405 176.600 0.127 0.000 0.896 147 E CA -0.456 56.022 56.400 0.130 0.000 0.766 147 E CB 1.824 31.585 29.700 0.101 0.000 1.142 147 E HN 0.851 nan 8.360 nan 0.000 0.408 148 G N 1.505 110.368 108.800 0.106 0.000 2.443 148 G HA2 -0.239 3.722 3.960 0.002 0.000 0.219 148 G HA3 -0.239 3.722 3.960 0.002 0.000 0.219 148 G C 1.378 176.329 174.900 0.084 0.000 1.131 148 G CA 0.763 45.915 45.100 0.087 0.000 0.775 148 G HN 0.516 nan 8.290 nan 0.000 0.547 149 S N -0.697 115.059 115.700 0.093 0.000 2.660 149 S HA 0.103 4.574 4.470 0.002 0.000 0.228 149 S C 1.479 176.165 174.600 0.144 0.000 0.966 149 S CA 0.507 58.769 58.200 0.104 0.000 0.940 149 S CB 0.113 63.371 63.200 0.097 0.000 0.773 149 S HN 0.513 nan 8.310 nan 0.000 0.535 150 Q N 1.206 121.096 119.800 0.151 0.000 2.127 150 Q HA 0.210 4.551 4.340 0.002 0.000 0.222 150 Q C -0.135 175.942 176.000 0.129 0.000 0.794 150 Q CA -0.181 55.746 55.803 0.207 0.000 1.010 150 Q CB 1.190 30.113 28.738 0.310 0.000 1.170 150 Q HN 0.679 nan 8.270 nan 0.000 0.479 151 S N 0.218 115.954 115.700 0.061 0.000 2.603 151 S HA 0.390 4.861 4.470 0.002 0.000 0.268 151 S C -0.184 174.377 174.600 -0.064 0.000 1.317 151 S CA -0.741 57.439 58.200 -0.034 0.000 1.012 151 S CB 1.202 64.378 63.200 -0.041 0.000 0.926 151 S HN 0.248 nan 8.310 nan 0.000 0.539 152 L N 2.351 123.457 121.223 -0.195 0.000 2.275 152 L HA 0.587 4.928 4.340 0.002 0.000 0.288 152 L C -1.070 175.687 176.870 -0.188 0.000 1.046 152 L CA -0.329 54.372 54.840 -0.232 0.000 0.805 152 L CB 1.131 43.014 42.059 -0.293 0.000 1.193 152 L HN 0.611 nan 8.230 nan 0.000 0.426 153 V N 6.417 126.249 119.914 -0.136 0.000 2.334 153 V HA 0.948 5.069 4.120 0.002 0.000 0.281 153 V C 0.562 176.649 176.094 -0.012 0.000 1.016 153 V CA 0.410 62.699 62.300 -0.018 0.000 0.832 153 V CB 0.086 31.890 31.823 -0.030 0.000 0.999 153 V HN 1.106 nan 8.190 nan 0.000 0.439 154 G N 4.814 113.692 108.800 0.130 0.000 2.347 154 G HA2 0.119 4.080 3.960 0.002 0.000 0.224 154 G HA3 0.119 4.080 3.960 0.002 0.000 0.224 154 G C -1.928 173.166 174.900 0.325 0.000 1.318 154 G CA -0.676 44.501 45.100 0.128 0.000 1.016 154 G HN 0.531 nan 8.290 nan 0.000 0.469 155 D N -0.168 120.459 120.400 0.379 0.000 2.269 155 D HA 0.778 5.419 4.640 0.002 0.000 0.244 155 D C -0.324 176.382 176.300 0.677 0.000 0.992 155 D CA -0.077 54.233 54.000 0.516 0.000 0.894 155 D CB 2.424 43.495 40.800 0.452 0.000 1.248 155 D HN 0.697 nan 8.370 nan 0.000 0.468 156 I N -0.109 120.889 120.570 0.713 0.000 2.692 156 I HA 0.737 4.908 4.170 0.002 0.000 0.293 156 I C -0.908 175.551 176.117 0.571 0.000 1.200 156 I CA -0.188 61.497 61.300 0.642 0.000 1.036 156 I CB 1.637 39.953 38.000 0.527 0.000 1.258 156 I HN 0.508 nan 8.210 nan 0.000 0.421 157 G N 3.399 112.402 108.800 0.338 0.000 2.619 157 G HA2 0.230 4.191 3.960 0.002 0.000 0.305 157 G HA3 0.230 4.191 3.960 0.002 0.000 0.305 157 G C -0.858 173.602 174.900 -0.734 0.000 1.330 157 G CA -0.621 44.360 45.100 -0.197 0.000 0.789 157 G HN 0.663 nan 8.290 nan 0.000 0.487 158 N N -1.257 116.429 118.700 -1.689 0.000 2.710 158 N HA -0.155 4.586 4.740 0.002 0.000 0.249 158 N C 0.293 175.441 175.510 -0.604 0.000 1.059 158 N CA 0.988 53.400 53.050 -1.064 0.000 0.720 158 N CB -1.096 37.307 38.487 -0.140 0.000 0.983 158 N HN 0.567 nan 8.380 nan 0.000 0.544 159 V N 0.983 120.457 119.914 -0.734 0.000 2.470 159 V HA 0.235 4.356 4.120 0.002 0.000 0.276 159 V C 0.683 176.879 176.094 0.170 0.000 1.040 159 V CA -0.192 62.074 62.300 -0.057 0.000 1.008 159 V CB 1.094 33.067 31.823 0.251 0.000 0.990 159 V HN 0.214 nan 8.190 nan 0.000 0.477 160 N N 4.989 123.713 118.700 0.041 0.000 2.277 160 N HA 0.630 5.371 4.740 0.002 0.000 0.286 160 N C -1.109 174.265 175.510 -0.228 0.000 1.140 160 N CA -0.658 52.330 53.050 -0.104 0.000 0.799 160 N CB 2.924 41.287 38.487 -0.206 0.000 1.596 160 N HN 0.617 nan 8.380 nan 0.000 0.473 161 M N 1.397 120.773 119.600 -0.373 0.000 2.326 161 M HA 0.463 4.944 4.480 0.002 0.000 0.292 161 M C -1.832 174.327 176.300 -0.234 0.000 1.081 161 M CA -0.562 54.664 55.300 -0.124 0.000 0.919 161 M CB 2.321 34.956 32.600 0.059 0.000 1.634 161 M HN 0.488 nan 8.290 nan 0.000 0.451 162 W N 2.384 123.654 121.300 -0.050 0.000 2.647 162 W HA 0.289 4.950 4.660 0.002 0.000 0.353 162 W C 0.096 176.616 176.519 0.001 0.000 1.080 162 W CA -0.554 56.715 57.345 -0.126 0.000 1.208 162 W CB 1.467 30.561 29.460 -0.610 0.000 1.396 162 W HN 0.702 nan 8.180 nan 0.000 0.573 163 D N -0.046 120.566 120.400 0.354 0.000 2.336 163 D HA 0.072 4.713 4.640 0.002 0.000 0.228 163 D C -0.246 176.325 176.300 0.451 0.000 1.120 163 D CA 0.097 54.333 54.000 0.394 0.000 0.839 163 D CB -0.617 40.399 40.800 0.360 0.000 0.932 163 D HN 0.143 nan 8.370 nan 0.000 0.509 164 F N -2.375 117.727 119.950 0.254 0.000 2.726 164 F HA 0.663 5.191 4.527 0.002 0.000 0.324 164 F C -1.007 174.812 175.800 0.031 0.000 1.140 164 F CA -1.846 56.224 58.000 0.117 0.000 0.964 164 F CB 0.811 39.858 39.000 0.078 0.000 1.399 164 F HN -0.310 nan 8.300 nan 0.000 0.491 165 V N 3.145 123.138 119.914 0.133 0.000 2.432 165 V HA 0.242 4.363 4.120 0.002 0.000 0.271 165 V C -0.096 175.936 176.094 -0.103 0.000 1.046 165 V CA -0.487 61.765 62.300 -0.080 0.000 0.945 165 V CB 0.748 32.532 31.823 -0.064 0.000 0.992 165 V HN 0.528 nan 8.190 nan 0.000 0.471 166 L N 5.313 126.296 121.223 -0.401 0.000 2.453 166 L HA 0.211 4.552 4.340 0.002 0.000 0.272 166 L C 0.961 177.651 176.870 -0.299 0.000 1.182 166 L CA 0.810 55.375 54.840 -0.458 0.000 0.858 166 L CB 1.109 42.683 42.059 -0.808 0.000 1.120 166 L HN 0.915 nan 8.230 nan 0.000 0.474 167 S N 3.978 119.552 115.700 -0.210 0.000 2.603 167 S HA 0.338 4.809 4.470 0.002 0.000 0.268 167 S C -1.798 172.652 174.600 -0.250 0.000 1.317 167 S CA -0.991 57.118 58.200 -0.151 0.000 1.012 167 S CB 0.651 63.799 63.200 -0.086 0.000 0.926 167 S HN 0.517 nan 8.310 nan 0.000 0.539 168 P HA -0.113 nan 4.420 nan 0.000 0.216 168 P C 0.778 177.936 177.300 -0.236 0.000 1.150 168 P CA 1.280 64.271 63.100 -0.182 0.000 0.843 168 P CB -0.025 31.769 31.700 0.157 0.000 0.787 169 D N -0.516 119.801 120.400 -0.138 0.000 2.144 169 D HA -0.140 4.501 4.640 0.002 0.000 0.200 169 D C 1.830 178.030 176.300 -0.167 0.000 0.978 169 D CA 1.069 55.001 54.000 -0.114 0.000 0.833 169 D CB -0.284 40.480 40.800 -0.060 0.000 0.961 169 D HN 0.355 nan 8.370 nan 0.000 0.470 170 E N 0.533 120.603 120.200 -0.217 0.000 2.072 170 E HA -0.079 4.272 4.350 0.002 0.000 0.191 170 E C 2.389 178.754 176.600 -0.393 0.000 0.985 170 E CA 0.367 56.613 56.400 -0.257 0.000 0.801 170 E CB 0.030 29.564 29.700 -0.277 0.000 0.750 170 E HN 0.260 nan 8.360 nan 0.000 0.452 171 I N 1.719 121.949 120.570 -0.566 0.000 2.286 171 I HA -0.292 3.879 4.170 0.002 0.000 0.248 171 I C 2.514 178.340 176.117 -0.484 0.000 1.115 171 I CA 0.789 61.655 61.300 -0.722 0.000 1.392 171 I CB -0.341 36.883 38.000 -1.293 0.000 1.065 171 I HN 0.212 nan 8.210 nan 0.000 0.418 172 N N 0.618 119.093 118.700 -0.374 0.000 2.084 172 N HA -0.226 4.515 4.740 0.002 0.000 0.190 172 N C 1.973 177.435 175.510 -0.080 0.000 1.030 172 N CA 2.447 55.404 53.050 -0.154 0.000 0.849 172 N CB -0.035 38.405 38.487 -0.078 0.000 1.012 172 N HN 0.428 nan 8.380 nan 0.000 0.423 173 T N -0.609 113.888 114.554 -0.096 0.000 2.833 173 T HA -0.048 4.303 4.350 0.002 0.000 0.269 173 T C 2.211 176.896 174.700 -0.024 0.000 1.054 173 T CA 0.786 62.867 62.100 -0.032 0.000 1.135 173 T CB -0.472 68.399 68.868 0.006 0.000 0.869 173 T HN 0.205 nan 8.240 nan 0.000 0.466 174 I N -0.263 120.224 120.570 -0.138 0.000 2.179 174 I HA -0.089 4.082 4.170 0.002 0.000 0.242 174 I C 2.449 178.467 176.117 -0.166 0.000 1.088 174 I CA 1.740 62.906 61.300 -0.222 0.000 1.357 174 I CB -0.450 37.259 38.000 -0.485 0.000 1.051 174 I HN 0.240 nan 8.210 nan 0.000 0.409 175 Y N 0.954 121.053 120.300 -0.335 0.000 2.242 175 Y HA -0.172 4.379 4.550 0.002 0.000 0.291 175 Y C 2.150 177.908 175.900 -0.236 0.000 1.137 175 Y CA 1.389 59.224 58.100 -0.441 0.000 1.181 175 Y CB 0.003 38.245 38.460 -0.362 0.000 0.989 175 Y HN -0.009 nan 8.280 nan 0.000 0.527 176 L N -0.364 120.741 121.223 -0.197 0.000 2.478 176 L HA 0.169 4.510 4.340 0.002 0.000 0.223 176 L C 1.924 178.715 176.870 -0.131 0.000 1.140 176 L CA 1.591 56.310 54.840 -0.201 0.000 0.842 176 L CB -1.193 40.830 42.059 -0.060 0.000 0.953 176 L HN 0.590 nan 8.230 nan 0.000 0.452 177 G N -1.509 107.255 108.800 -0.061 0.000 2.184 177 G HA2 -0.198 3.763 3.960 0.002 0.000 0.206 177 G HA3 -0.198 3.763 3.960 0.002 0.000 0.206 177 G C 0.861 175.825 174.900 0.106 0.000 0.995 177 G CA 0.026 45.147 45.100 0.034 0.000 0.651 177 G HN 0.604 nan 8.290 nan 0.000 0.511 178 G N 0.591 109.453 108.800 0.103 0.000 2.785 178 G HA2 0.423 4.384 3.960 0.002 0.000 0.256 178 G HA3 0.423 4.384 3.960 0.002 0.000 0.256 178 G C -1.640 173.385 174.900 0.208 0.000 1.248 178 G CA 0.276 45.450 45.100 0.123 0.000 0.914 178 G HN 0.381 nan 8.290 nan 0.000 0.580 179 P HA 0.553 nan 4.420 nan 0.000 0.282 179 P C -0.790 176.640 177.300 0.216 0.000 1.249 179 P CA -0.295 62.838 63.100 0.055 0.000 0.806 179 P CB 0.923 32.641 31.700 0.031 0.000 0.984 180 F N -2.178 117.852 119.950 0.132 0.000 2.770 180 F HA 0.652 5.180 4.527 0.002 0.000 0.313 180 F C -1.438 174.492 175.800 0.216 0.000 1.154 180 F CA -1.074 57.047 58.000 0.202 0.000 0.923 180 F CB 0.835 40.003 39.000 0.280 0.000 1.301 180 F HN 0.262 nan 8.300 nan 0.000 0.449 181 S N 0.797 116.793 115.700 0.494 0.000 2.789 181 S HA 0.721 5.192 4.470 0.002 0.000 0.286 181 S C -3.269 171.544 174.600 0.355 0.000 1.153 181 S CA -1.288 57.097 58.200 0.308 0.000 1.084 181 S CB 1.198 64.504 63.200 0.176 0.000 1.036 181 S HN 0.531 nan 8.310 nan 0.000 0.484 182 P HA 0.350 nan 4.420 nan 0.000 0.275 182 P C -0.067 177.079 177.300 -0.257 0.000 1.228 182 P CA -0.585 62.065 63.100 -0.749 0.000 0.786 182 P CB 0.507 31.571 31.700 -1.061 0.000 0.927 183 N N 0.725 119.325 118.700 -0.168 0.000 2.204 183 N HA 0.061 4.802 4.740 0.002 0.000 0.219 183 N C 0.212 175.756 175.510 0.056 0.000 1.151 183 N CA -0.089 52.994 53.050 0.055 0.000 0.867 183 N CB -0.239 38.381 38.487 0.222 0.000 1.043 183 N HN 0.141 nan 8.380 nan 0.000 0.516 184 V N -0.715 119.189 119.914 -0.017 0.000 3.134 184 V HA 0.361 4.483 4.120 0.002 0.000 0.222 184 V C -0.322 175.805 176.094 0.056 0.000 1.247 184 V CA 0.243 62.580 62.300 0.062 0.000 1.281 184 V CB 0.066 31.958 31.823 0.116 0.000 1.169 184 V HN 0.032 nan 8.190 nan 0.000 0.512 185 L N 2.110 123.340 121.223 0.011 0.000 2.341 185 L HA 0.589 4.930 4.340 0.002 0.000 0.278 185 L C -0.599 176.275 176.870 0.006 0.000 1.005 185 L CA -0.028 54.855 54.840 0.073 0.000 0.818 185 L CB 1.232 43.398 42.059 0.180 0.000 1.259 185 L HN 0.205 nan 8.230 nan 0.000 0.418 186 N N 1.841 120.589 118.700 0.080 0.000 2.491 186 N HA 0.085 4.826 4.740 0.002 0.000 0.274 186 N C 0.460 176.092 175.510 0.203 0.000 1.023 186 N CA -0.500 52.607 53.050 0.095 0.000 0.902 186 N CB 1.094 39.606 38.487 0.041 0.000 1.267 186 N HN 0.689 nan 8.380 nan 0.000 0.503 187 W N 3.727 125.068 121.300 0.068 0.000 2.364 187 W HA -0.103 4.558 4.660 0.002 0.000 0.281 187 W C 0.674 177.226 176.519 0.055 0.000 1.219 187 W CA 0.784 58.180 57.345 0.086 0.000 1.220 187 W CB 0.442 29.979 29.460 0.128 0.000 1.127 187 W HN 0.561 nan 8.180 nan 0.000 0.556 188 R N -0.427 120.142 120.500 0.115 0.000 2.297 188 R HA 0.114 4.455 4.340 0.002 0.000 0.197 188 R C 0.384 176.669 176.300 -0.025 0.000 0.943 188 R CA 0.623 56.727 56.100 0.007 0.000 1.038 188 R CB 0.203 30.510 30.300 0.010 0.000 0.957 188 R HN -0.046 nan 8.270 nan 0.000 0.484 189 A N 0.847 123.663 122.820 -0.006 0.000 3.409 189 A HA 0.258 4.579 4.320 0.002 0.000 0.282 189 A C -1.336 176.263 177.584 0.024 0.000 1.064 189 A CA -0.597 51.440 52.037 0.000 0.000 0.889 189 A CB 0.297 19.305 19.000 0.013 0.000 1.251 189 A HN 0.104 nan 8.150 nan 0.000 0.538 190 L N 1.014 122.242 121.223 0.008 0.000 2.275 190 L HA 0.528 4.869 4.340 0.002 0.000 0.288 190 L C -0.191 176.782 176.870 0.171 0.000 1.046 190 L CA 0.108 54.996 54.840 0.080 0.000 0.805 190 L CB 1.025 43.057 42.059 -0.044 0.000 1.193 190 L HN 0.383 nan 8.230 nan 0.000 0.426 191 K N 6.303 126.799 120.400 0.160 0.000 2.263 191 K HA 0.467 4.788 4.320 0.002 0.000 0.272 191 K C -1.499 175.211 176.600 0.184 0.000 1.033 191 K CA -0.453 55.897 56.287 0.105 0.000 0.884 191 K CB 1.064 33.594 32.500 0.050 0.000 1.107 191 K HN 0.583 nan 8.250 nan 0.000 0.460 192 Y N -0.773 119.541 120.300 0.023 0.000 2.644 192 Y HA 0.557 5.108 4.550 0.002 0.000 0.338 192 Y C -1.187 174.701 175.900 -0.019 0.000 1.119 192 Y CA -1.337 56.776 58.100 0.021 0.000 1.060 192 Y CB 1.678 40.179 38.460 0.068 0.000 1.294 192 Y HN 0.478 nan 8.280 nan 0.000 0.472 193 E N 1.536 121.770 120.200 0.056 0.000 2.275 193 E HA 0.635 4.986 4.350 0.002 0.000 0.270 193 E C -2.039 174.530 176.600 -0.052 0.000 0.882 193 E CA -0.935 55.422 56.400 -0.072 0.000 0.758 193 E CB 2.642 32.306 29.700 -0.060 0.000 1.195 193 E HN 0.679 nan 8.360 nan 0.000 0.419 194 V N 3.237 123.087 119.914 -0.107 0.000 2.532 194 V HA 0.386 4.507 4.120 0.002 0.000 0.295 194 V C -0.459 175.444 176.094 -0.319 0.000 1.041 194 V CA -0.598 61.575 62.300 -0.213 0.000 0.926 194 V CB 1.636 33.374 31.823 -0.141 0.000 0.992 194 V HN 0.676 nan 8.190 nan 0.000 0.457 195 Q N 2.014 121.514 119.800 -0.500 0.000 2.304 195 Q HA 0.649 4.990 4.340 0.002 0.000 0.270 195 Q C 0.026 175.811 176.000 -0.359 0.000 1.035 195 Q CA 0.799 56.306 55.803 -0.494 0.000 0.781 195 Q CB 1.714 29.929 28.738 -0.873 0.000 1.261 195 Q HN 1.231 nan 8.270 nan 0.000 0.444 196 G N 2.924 111.593 108.800 -0.219 0.000 2.512 196 G HA2 -0.278 3.683 3.960 0.002 0.000 0.240 196 G HA3 -0.278 3.683 3.960 0.002 0.000 0.240 196 G C -0.629 174.138 174.900 -0.222 0.000 1.246 196 G CA -0.089 44.922 45.100 -0.148 0.000 0.919 196 G HN 0.586 nan 8.290 nan 0.000 0.577 197 E N 0.250 120.345 120.200 -0.174 0.000 1.892 197 E HA 0.512 4.863 4.350 0.002 0.000 0.271 197 E C -0.173 176.164 176.600 -0.438 0.000 1.146 197 E CA -0.013 56.224 56.400 -0.271 0.000 1.096 197 E CB 0.155 29.837 29.700 -0.030 0.000 1.155 197 E HN 0.699 nan 8.360 nan 0.000 0.458 198 V N 4.145 123.612 119.914 -0.745 0.000 2.638 198 V HA 0.513 4.634 4.120 0.002 0.000 0.306 198 V C -0.648 174.946 176.094 -0.833 0.000 1.052 198 V CA -0.813 61.041 62.300 -0.743 0.000 0.885 198 V CB 1.096 32.544 31.823 -0.625 0.000 0.999 198 V HN 0.302 nan 8.190 nan 0.000 0.424 199 F N 0.787 120.646 119.950 -0.151 0.000 2.561 199 F HA 0.659 5.187 4.527 0.002 0.000 0.321 199 F C 0.522 176.337 175.800 0.024 0.000 1.065 199 F CA -0.756 57.220 58.000 -0.041 0.000 0.934 199 F CB 2.236 41.208 39.000 -0.045 0.000 1.215 199 F HN 0.271 nan 8.300 nan 0.000 0.471 200 T N 3.244 117.932 114.554 0.223 0.000 2.756 200 T HA 0.457 4.809 4.350 0.002 0.000 0.290 200 T C -0.390 174.336 174.700 0.044 0.000 0.985 200 T CA -0.790 61.364 62.100 0.090 0.000 0.955 200 T CB 0.522 69.419 68.868 0.049 0.000 0.930 200 T HN 0.230 nan 8.240 nan 0.000 0.451 201 K N 2.988 123.385 120.400 -0.005 0.000 2.444 201 K HA 0.559 4.880 4.320 0.002 0.000 0.252 201 K C -2.926 173.620 176.600 -0.090 0.000 0.993 201 K CA -2.699 53.564 56.287 -0.040 0.000 0.847 201 K CB 1.425 33.899 32.500 -0.043 0.000 1.340 201 K HN 0.167 nan 8.250 nan 0.000 0.446 202 P HA -0.013 nan 4.420 nan 0.000 0.266 202 P C -0.494 176.660 177.300 -0.242 0.000 1.195 202 P CA 0.012 63.029 63.100 -0.139 0.000 0.768 202 P CB 0.293 31.924 31.700 -0.116 0.000 0.838 203 Q N 2.385 121.977 119.800 -0.347 0.000 2.392 203 Q HA 0.117 4.458 4.340 0.002 0.000 0.262 203 Q C 0.131 175.701 176.000 -0.718 0.000 1.003 203 Q CA -0.159 55.197 55.803 -0.744 0.000 0.888 203 Q CB 0.385 28.530 28.738 -0.988 0.000 1.260 203 Q HN 0.396 nan 8.270 nan 0.000 0.435 204 L N 0.369 121.068 121.223 -0.874 0.000 2.418 204 L HA 0.106 4.447 4.340 0.002 0.000 0.218 204 L C 0.348 177.036 176.870 -0.302 0.000 1.125 204 L CA -0.071 54.520 54.840 -0.415 0.000 0.835 204 L CB -0.231 41.749 42.059 -0.132 0.000 0.953 204 L HN 0.708 nan 8.230 nan 0.000 0.454 205 W N -0.320 120.875 121.300 -0.175 0.000 2.359 205 W HA 0.596 5.257 4.660 0.002 0.000 0.344 205 W C -2.353 174.031 176.519 -0.225 0.000 1.170 205 W CA -2.942 54.242 57.345 -0.267 0.000 1.296 205 W CB -1.303 27.858 29.460 -0.499 0.000 1.197 205 W HN -0.342 nan 8.180 nan 0.000 0.618 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.102 63.100 0.004 0.000 0.800 206 P CB 0.000 31.689 31.700 -0.018 0.000 0.726