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 1oqd_1_J DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 T N -1.048 113.510 114.554 0.005 0.000 2.901 2 T HA 0.723 5.073 4.350 -0.000 0.000 0.293 2 T C -1.100 173.609 174.700 0.014 0.000 1.084 2 T CA -0.605 61.501 62.100 0.011 0.000 1.008 2 T CB 2.505 71.385 68.868 0.020 0.000 1.170 2 T HN 0.226 nan 8.240 nan 0.000 0.509 3 Q N 1.367 121.182 119.800 0.025 0.000 2.400 3 Q HA 0.378 4.718 4.340 -0.000 0.000 0.255 3 Q C -1.137 174.908 176.000 0.075 0.000 1.008 3 Q CA -0.897 54.926 55.803 0.034 0.000 0.841 3 Q CB 1.019 29.777 28.738 0.033 0.000 1.220 3 Q HN 0.556 nan 8.270 nan 0.000 0.474 4 D N 2.023 122.468 120.400 0.075 0.000 2.399 4 D HA 0.238 4.878 4.640 -0.000 0.000 0.241 4 D C -0.265 176.125 176.300 0.150 0.000 1.133 4 D CA 0.070 54.137 54.000 0.111 0.000 0.890 4 D CB 0.677 41.541 40.800 0.107 0.000 1.201 4 D HN 0.609 nan 8.370 nan 0.000 0.432 5 C N 0.549 119.938 119.300 0.148 0.000 3.284 5 C HA 0.783 5.243 4.460 -0.000 0.000 0.338 5 C C -1.095 173.824 174.990 -0.119 0.000 1.237 5 C CA -1.178 57.907 59.018 0.111 0.000 1.276 5 C CB 0.099 27.994 27.740 0.257 0.000 1.601 5 C HN 0.661 nan 8.230 nan 0.000 0.494 6 L N 1.463 122.504 121.223 -0.304 0.000 2.470 6 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 6 L C -0.888 175.598 176.870 -0.640 0.000 0.964 6 L CA -0.007 54.507 54.840 -0.545 0.000 0.839 6 L CB 1.819 43.668 42.059 -0.349 0.000 1.276 6 L HN 0.988 nan 8.230 nan 0.000 0.403 7 Q N 3.485 122.780 119.800 -0.843 0.000 2.353 7 Q HA 0.586 4.926 4.340 -0.000 0.000 0.268 7 Q C -1.807 173.989 176.000 -0.341 0.000 1.045 7 Q CA -0.804 54.697 55.803 -0.503 0.000 0.811 7 Q CB 2.104 30.680 28.738 -0.271 0.000 1.305 7 Q HN 0.554 nan 8.270 nan 0.000 0.447 8 L N 3.656 124.693 121.223 -0.311 0.000 2.334 8 L HA 0.607 4.947 4.340 -0.000 0.000 0.273 8 L C -0.627 176.259 176.870 0.026 0.000 1.013 8 L CA -0.504 54.212 54.840 -0.207 0.000 0.816 8 L CB 1.833 43.575 42.059 -0.529 0.000 1.278 8 L HN 0.698 nan 8.230 nan 0.000 0.431 9 I N 0.961 121.700 120.570 0.283 0.000 2.730 9 I HA 0.571 4.741 4.170 -0.000 0.000 0.298 9 I C -0.082 176.385 176.117 0.583 0.000 1.089 9 I CA -0.951 60.608 61.300 0.431 0.000 1.041 9 I CB 2.161 40.321 38.000 0.267 0.000 1.235 9 I HN 0.723 nan 8.210 nan 0.000 0.423 10 A N 3.393 126.520 122.820 0.512 0.000 2.531 10 A HA 0.070 4.390 4.320 -0.000 0.000 0.236 10 A C -0.386 177.271 177.584 0.121 0.000 1.062 10 A CA 0.237 52.392 52.037 0.195 0.000 0.760 10 A CB -0.026 19.001 19.000 0.046 0.000 0.995 10 A HN 0.659 nan 8.150 nan 0.000 0.501 11 D N 1.601 122.021 120.400 0.033 0.000 2.473 11 D HA 0.282 4.922 4.640 -0.000 0.000 0.226 11 D C 1.263 177.559 176.300 -0.008 0.000 1.089 11 D CA 0.334 54.354 54.000 0.033 0.000 0.883 11 D CB 0.464 41.286 40.800 0.037 0.000 1.029 11 D HN 0.403 nan 8.370 nan 0.000 0.517 12 S N 2.460 118.164 115.700 0.006 0.000 2.537 12 S HA -0.125 4.345 4.470 -0.000 0.000 0.240 12 S C 1.055 175.651 174.600 -0.007 0.000 0.981 12 S CA 0.562 58.758 58.200 -0.006 0.000 0.948 12 S CB -0.155 63.049 63.200 0.007 0.000 0.759 12 S HN 0.586 nan 8.310 nan 0.000 0.531 13 E N 1.496 121.696 120.200 -0.000 0.000 2.463 13 E HA 0.093 4.443 4.350 -0.000 0.000 0.193 13 E C 0.288 176.884 176.600 -0.007 0.000 1.041 13 E CA 0.312 56.712 56.400 0.000 0.000 0.879 13 E CB 0.499 30.204 29.700 0.009 0.000 0.997 13 E HN 0.754 nan 8.360 nan 0.000 0.478 14 T N -1.618 112.926 114.554 -0.018 0.000 2.903 14 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 14 T C -2.957 171.721 174.700 -0.037 0.000 1.093 14 T CA -2.389 59.697 62.100 -0.023 0.000 1.002 14 T CB 2.144 70.999 68.868 -0.022 0.000 1.127 14 T HN -0.308 nan 8.240 nan 0.000 0.488 15 P HA 0.231 nan 4.420 nan 0.000 0.269 15 P C 0.174 177.445 177.300 -0.048 0.000 1.215 15 P CA -0.235 62.845 63.100 -0.035 0.000 0.780 15 P CB 0.188 31.875 31.700 -0.022 0.000 0.898 16 T N -0.053 114.470 114.554 -0.053 0.000 2.916 16 T HA 0.291 4.641 4.350 -0.000 0.000 0.303 16 T C 0.475 175.165 174.700 -0.016 0.000 1.025 16 T CA -0.522 61.540 62.100 -0.063 0.000 1.142 16 T CB -0.202 68.626 68.868 -0.068 0.000 0.947 16 T HN 0.150 nan 8.240 nan 0.000 0.544 17 I N 2.526 123.103 120.570 0.012 0.000 2.471 17 I HA 0.156 4.326 4.170 -0.000 0.000 0.286 17 I C 0.572 176.778 176.117 0.148 0.000 1.079 17 I CA -0.302 61.034 61.300 0.060 0.000 1.398 17 I CB 0.863 38.889 38.000 0.042 0.000 1.403 17 I HN 0.603 nan 8.210 nan 0.000 0.530 18 Q N 6.602 126.465 119.800 0.106 0.000 2.282 18 Q HA 0.587 4.927 4.340 -0.000 0.000 0.260 18 Q C -0.926 175.162 176.000 0.147 0.000 0.964 18 Q CA -0.468 55.414 55.803 0.133 0.000 0.880 18 Q CB 1.692 30.472 28.738 0.070 0.000 1.286 18 Q HN 0.488 nan 8.270 nan 0.000 0.445 19 K N 0.738 121.274 120.400 0.226 0.000 2.600 19 K HA 0.428 4.748 4.320 -0.000 0.000 0.262 19 K C -0.364 176.392 176.600 0.260 0.000 0.935 19 K CA 0.188 56.586 56.287 0.185 0.000 0.866 19 K CB 0.824 33.379 32.500 0.091 0.000 1.354 19 K HN 0.653 nan 8.250 nan 0.000 0.419 20 G N 2.926 111.826 108.800 0.167 0.000 2.379 20 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.297 20 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.297 20 G C 0.267 175.347 174.900 0.301 0.000 1.004 20 G CA 1.718 46.930 45.100 0.187 0.000 0.921 20 G HN 2.117 nan 8.290 nan 0.000 0.511 21 S N -4.056 111.768 115.700 0.208 0.000 3.561 21 S HA -0.277 4.193 4.470 -0.000 0.000 0.318 21 S C 0.211 174.860 174.600 0.082 0.000 1.181 21 S CA 1.760 60.035 58.200 0.126 0.000 0.916 21 S CB -2.236 61.006 63.200 0.070 0.000 0.966 21 S HN 1.728 nan 8.310 nan 0.000 0.550 22 Y N 0.548 120.866 120.300 0.030 0.000 2.524 22 Y HA 0.675 5.225 4.550 -0.000 0.000 0.344 22 Y C 0.800 176.632 175.900 -0.112 0.000 1.012 22 Y CA -0.592 57.453 58.100 -0.092 0.000 1.068 22 Y CB 2.216 40.593 38.460 -0.138 0.000 1.249 22 Y HN 0.253 nan 8.280 nan 0.000 0.468 23 T N 3.761 118.217 114.554 -0.163 0.000 2.779 23 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 23 T C -1.234 173.262 174.700 -0.339 0.000 0.987 23 T CA -0.485 61.542 62.100 -0.121 0.000 0.966 23 T CB 0.050 68.858 68.868 -0.101 0.000 0.933 23 T HN 0.204 nan 8.240 nan 0.000 0.442 24 F N 1.748 121.669 119.950 -0.049 0.000 2.467 24 F HA 0.465 4.992 4.527 -0.000 0.000 0.336 24 F C 0.286 175.927 175.800 -0.265 0.000 1.123 24 F CA -1.160 56.772 58.000 -0.114 0.000 0.964 24 F CB 1.184 40.140 39.000 -0.074 0.000 1.136 24 F HN 0.200 nan 8.300 nan 0.000 0.447 25 V N 4.786 124.505 119.914 -0.326 0.000 2.655 25 V HA 0.122 4.242 4.120 -0.000 0.000 0.300 25 V C -2.120 173.453 176.094 -0.868 0.000 1.044 25 V CA -1.334 60.543 62.300 -0.706 0.000 1.095 25 V CB 0.546 31.625 31.823 -1.240 0.000 0.952 25 V HN 0.486 nan 8.190 nan 0.000 0.485 26 P HA 0.199 nan 4.420 nan 0.000 0.284 26 P C -0.927 176.170 177.300 -0.338 0.000 1.343 26 P CA -0.207 62.683 63.100 -0.350 0.000 0.826 26 P CB 0.219 31.812 31.700 -0.178 0.000 0.956 27 W N 4.065 125.395 121.300 0.049 0.000 2.283 27 W HA 0.547 5.207 4.660 -0.000 0.000 0.341 27 W C -0.147 176.399 176.519 0.045 0.000 1.206 27 W CA -0.745 56.636 57.345 0.060 0.000 1.294 27 W CB 0.696 30.209 29.460 0.088 0.000 1.154 27 W HN 0.158 nan 8.180 nan 0.000 0.613 28 L N 2.668 124.115 121.223 0.374 0.000 2.431 28 L HA 0.468 4.808 4.340 -0.000 0.000 0.266 28 L C -1.041 175.929 176.870 0.167 0.000 0.978 28 L CA -1.088 53.875 54.840 0.206 0.000 0.822 28 L CB 1.560 43.716 42.059 0.161 0.000 1.310 28 L HN 0.341 nan 8.230 nan 0.000 0.409 29 L N 2.727 124.009 121.223 0.098 0.000 2.513 29 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 29 L C 1.066 177.975 176.870 0.064 0.000 1.187 29 L CA 1.140 56.005 54.840 0.043 0.000 0.895 29 L CB 1.058 43.130 42.059 0.021 0.000 1.147 29 L HN 0.863 nan 8.230 nan 0.000 0.483 30 S N 4.953 120.678 115.700 0.042 0.000 2.355 30 S HA 0.267 4.737 4.470 -0.000 0.000 0.216 30 S C 0.033 174.759 174.600 0.211 0.000 1.037 30 S CA 0.562 58.836 58.200 0.124 0.000 0.955 30 S CB -0.034 63.249 63.200 0.139 0.000 0.877 30 S HN 0.689 nan 8.310 nan 0.000 0.488 31 F N 0.023 119.979 119.950 0.010 0.000 2.725 31 F HA 0.709 5.236 4.527 -0.000 0.000 0.309 31 F C -1.310 174.489 175.800 -0.000 0.000 1.132 31 F CA -1.164 56.841 58.000 0.008 0.000 0.957 31 F CB 1.123 40.129 39.000 0.009 0.000 1.286 31 F HN 0.014 nan 8.300 nan 0.000 0.440 32 K N 2.865 123.305 120.400 0.065 0.000 2.443 32 K HA 0.663 4.983 4.320 -0.000 0.000 0.252 32 K C -1.790 174.918 176.600 0.180 0.000 0.933 32 K CA -0.882 55.377 56.287 -0.046 0.000 0.792 32 K CB 2.210 34.685 32.500 -0.041 0.000 1.185 32 K HN 1.016 nan 8.250 nan 0.000 0.425 33 R N 3.071 123.672 120.500 0.168 0.000 2.502 33 R HA 0.487 4.827 4.340 -0.000 0.000 0.298 33 R C -0.623 175.747 176.300 0.117 0.000 1.018 33 R CA 0.323 56.541 56.100 0.197 0.000 0.899 33 R CB 1.406 31.896 30.300 0.317 0.000 1.181 33 R HN 0.933 nan 8.270 nan 0.000 0.444 34 G N 1.485 110.334 108.800 0.082 0.000 2.548 34 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.208 34 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.208 34 G C 0.076 175.005 174.900 0.048 0.000 1.308 34 G CA -0.048 45.090 45.100 0.063 0.000 0.924 34 G HN 0.804 nan 8.290 nan 0.000 0.540 35 S N -1.555 114.173 115.700 0.047 0.000 2.604 35 S HA 0.558 5.028 4.470 -0.000 0.000 0.235 35 S C 2.233 176.860 174.600 0.046 0.000 1.043 35 S CA 1.223 59.445 58.200 0.037 0.000 0.997 35 S CB 0.692 63.911 63.200 0.032 0.000 0.956 35 S HN 2.167 nan 8.310 nan 0.000 0.535 36 A N 1.425 124.293 122.820 0.079 0.000 2.070 36 A HA 0.385 4.705 4.320 -0.000 0.000 0.220 36 A C 0.708 178.349 177.584 0.094 0.000 1.159 36 A CA 0.716 52.832 52.037 0.132 0.000 0.656 36 A CB -0.404 18.735 19.000 0.233 0.000 0.800 36 A HN 0.569 nan 8.150 nan 0.000 0.453 37 L N -0.857 120.387 121.223 0.035 0.000 2.408 37 L HA 0.557 4.897 4.340 -0.000 0.000 0.268 37 L C -0.640 176.183 176.870 -0.078 0.000 0.986 37 L CA -0.479 54.326 54.840 -0.058 0.000 0.820 37 L CB 2.278 44.284 42.059 -0.088 0.000 1.303 37 L HN 0.160 nan 8.230 nan 0.000 0.411 38 E N 0.995 121.134 120.200 -0.101 0.000 2.369 38 E HA 0.355 4.705 4.350 -0.000 0.000 0.270 38 E C -1.431 175.108 176.600 -0.102 0.000 0.909 38 E CA -0.888 55.461 56.400 -0.085 0.000 0.775 38 E CB 2.734 32.400 29.700 -0.056 0.000 1.270 38 E HN 0.590 nan 8.360 nan 0.000 0.445 39 E N 1.948 122.099 120.200 -0.080 0.000 2.227 39 E HA 0.412 4.762 4.350 -0.000 0.000 0.282 39 E C -0.714 175.866 176.600 -0.033 0.000 1.015 39 E CA -0.744 55.617 56.400 -0.065 0.000 0.823 39 E CB 1.751 31.422 29.700 -0.047 0.000 1.081 39 E HN 0.155 nan 8.360 nan 0.000 0.396 40 K N 3.128 123.516 120.400 -0.020 0.000 2.581 40 K HA 0.081 4.401 4.320 -0.000 0.000 0.249 40 K C -0.960 175.643 176.600 0.005 0.000 0.966 40 K CA -0.485 55.794 56.287 -0.013 0.000 0.811 40 K CB 1.092 33.575 32.500 -0.029 0.000 1.223 40 K HN 0.700 nan 8.250 nan 0.000 0.438 41 E N 3.375 123.580 120.200 0.007 0.000 2.199 41 E HA -0.382 3.968 4.350 -0.000 0.000 0.208 41 E C -0.382 176.237 176.600 0.032 0.000 1.310 41 E CA 0.891 57.294 56.400 0.006 0.000 0.709 41 E CB -1.270 28.418 29.700 -0.021 0.000 1.127 41 E HN 0.938 nan 8.360 nan 0.000 0.354 42 N N -0.685 118.068 118.700 0.088 0.000 2.782 42 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 42 N C -0.692 174.979 175.510 0.268 0.000 1.101 42 N CA 1.647 54.818 53.050 0.202 0.000 0.764 42 N CB -0.141 38.432 38.487 0.143 0.000 1.122 42 N HN 0.351 nan 8.380 nan 0.000 0.561 43 K N 0.086 120.573 120.400 0.144 0.000 2.466 43 K HA 0.580 4.900 4.320 -0.000 0.000 0.260 43 K C -0.419 176.194 176.600 0.022 0.000 1.011 43 K CA -0.702 55.663 56.287 0.131 0.000 0.871 43 K CB 1.577 34.120 32.500 0.073 0.000 1.404 43 K HN 0.008 nan 8.250 nan 0.000 0.450 44 I N 2.563 123.115 120.570 -0.030 0.000 2.321 44 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 44 I C -0.802 175.223 176.117 -0.152 0.000 0.998 44 I CA -0.868 60.332 61.300 -0.167 0.000 1.227 44 I CB 1.011 38.802 38.000 -0.348 0.000 1.368 44 I HN 0.251 nan 8.210 nan 0.000 0.466 45 L N 8.550 129.689 121.223 -0.141 0.000 2.289 45 L HA 0.449 4.789 4.340 -0.000 0.000 0.285 45 L C -0.410 176.360 176.870 -0.167 0.000 1.049 45 L CA -0.222 54.539 54.840 -0.132 0.000 0.804 45 L CB 1.514 43.520 42.059 -0.089 0.000 1.195 45 L HN 0.273 nan 8.230 nan 0.000 0.428 46 V N 6.419 126.216 119.914 -0.195 0.000 2.432 46 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 46 V C 0.689 176.719 176.094 -0.107 0.000 1.043 46 V CA -0.501 61.665 62.300 -0.223 0.000 0.925 46 V CB 0.949 32.578 31.823 -0.325 0.000 0.985 46 V HN 0.771 nan 8.190 nan 0.000 0.466 47 K N 2.694 123.068 120.400 -0.043 0.000 2.355 47 K HA 0.348 4.668 4.320 -0.000 0.000 0.198 47 K C 0.166 176.787 176.600 0.034 0.000 1.039 47 K CA 0.194 56.477 56.287 -0.007 0.000 1.075 47 K CB 0.987 33.487 32.500 0.000 0.000 0.870 47 K HN 0.692 nan 8.250 nan 0.000 0.540 48 E N 1.118 121.373 120.200 0.093 0.000 2.263 48 E HA 0.116 4.466 4.350 -0.000 0.000 0.268 48 E C -0.865 175.854 176.600 0.197 0.000 0.884 48 E CA -0.444 56.029 56.400 0.123 0.000 0.766 48 E CB 2.119 31.896 29.700 0.129 0.000 1.196 48 E HN 0.030 nan 8.360 nan 0.000 0.416 49 T N 0.171 114.798 114.554 0.121 0.000 2.913 49 T HA 0.707 5.057 4.350 -0.000 0.000 0.297 49 T C 0.544 175.322 174.700 0.129 0.000 1.029 49 T CA 0.331 62.511 62.100 0.133 0.000 1.104 49 T CB 1.268 70.164 68.868 0.046 0.000 0.964 49 T HN 0.680 nan 8.240 nan 0.000 0.532 50 G N 0.976 109.855 108.800 0.131 0.000 2.344 50 G HA2 0.357 4.317 3.960 -0.000 0.000 0.282 50 G HA3 0.357 4.317 3.960 -0.000 0.000 0.282 50 G C -2.110 172.693 174.900 -0.162 0.000 1.281 50 G CA -1.068 44.000 45.100 -0.053 0.000 0.877 50 G HN 0.704 nan 8.290 nan 0.000 0.494 51 Y N -0.067 120.148 120.300 -0.142 0.000 2.328 51 Y HA 0.731 5.281 4.550 -0.000 0.000 0.337 51 Y C -0.232 175.554 175.900 -0.191 0.000 1.008 51 Y CA -0.254 57.836 58.100 -0.017 0.000 1.129 51 Y CB 1.433 39.898 38.460 0.009 0.000 1.185 51 Y HN 0.360 nan 8.280 nan 0.000 0.476 52 F N 2.995 123.066 119.950 0.202 0.000 2.546 52 F HA 0.403 4.930 4.527 -0.000 0.000 0.320 52 F C -0.731 175.223 175.800 0.256 0.000 1.076 52 F CA -1.410 56.703 58.000 0.187 0.000 0.928 52 F CB 1.276 40.326 39.000 0.084 0.000 1.189 52 F HN 0.281 nan 8.300 nan 0.000 0.465 53 F N 4.305 124.436 119.950 0.302 0.000 2.405 53 F HA 0.697 5.224 4.527 -0.000 0.000 0.355 53 F C -0.867 175.088 175.800 0.257 0.000 1.121 53 F CA -1.025 57.117 58.000 0.238 0.000 1.112 53 F CB 0.287 39.403 39.000 0.193 0.000 1.126 53 F HN 0.251 nan 8.300 nan 0.000 0.481 54 I N 7.762 128.115 120.570 -0.361 0.000 2.474 54 I HA 0.403 4.573 4.170 -0.000 0.000 0.294 54 I C -1.201 174.624 176.117 -0.486 0.000 1.005 54 I CA -1.039 60.073 61.300 -0.314 0.000 1.113 54 I CB 1.718 39.698 38.000 -0.034 0.000 1.289 54 I HN 0.627 nan 8.210 nan 0.000 0.436 55 Y N 2.932 123.016 120.300 -0.360 0.000 2.597 55 Y HA 0.955 5.505 4.550 -0.000 0.000 0.340 55 Y C -0.502 175.377 175.900 -0.035 0.000 1.097 55 Y CA -1.250 56.652 58.100 -0.329 0.000 1.037 55 Y CB 1.817 40.131 38.460 -0.243 0.000 1.305 55 Y HN 0.637 nan 8.280 nan 0.000 0.463 56 G N 1.057 109.837 108.800 -0.034 0.000 2.702 56 G HA2 0.492 4.452 3.960 -0.000 0.000 0.296 56 G HA3 0.492 4.452 3.960 -0.000 0.000 0.296 56 G C -2.611 172.195 174.900 -0.157 0.000 1.463 56 G CA -0.959 44.157 45.100 0.026 0.000 0.890 56 G HN 0.883 nan 8.290 nan 0.000 0.534 57 Q N 0.095 119.647 119.800 -0.413 0.000 2.379 57 Q HA 0.721 5.061 4.340 -0.000 0.000 0.278 57 Q C -1.872 173.807 176.000 -0.535 0.000 1.068 57 Q CA -0.746 54.793 55.803 -0.441 0.000 0.816 57 Q CB 3.019 31.385 28.738 -0.620 0.000 1.387 57 Q HN 0.552 nan 8.270 nan 0.000 0.413 58 V N 3.447 123.088 119.914 -0.455 0.000 2.760 58 V HA 0.414 4.534 4.120 -0.000 0.000 0.309 58 V C -0.844 174.917 176.094 -0.556 0.000 1.077 58 V CA -0.825 61.117 62.300 -0.596 0.000 0.910 58 V CB 2.023 33.288 31.823 -0.931 0.000 1.008 58 V HN 0.810 nan 8.190 nan 0.000 0.424 59 L N 4.803 125.750 121.223 -0.461 0.000 2.255 59 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 59 L C -1.298 175.339 176.870 -0.389 0.000 1.046 59 L CA -0.387 54.281 54.840 -0.287 0.000 0.816 59 L CB 0.582 42.566 42.059 -0.125 0.000 1.197 59 L HN 0.647 nan 8.230 nan 0.000 0.427 60 Y N 2.295 122.582 120.300 -0.023 0.000 2.327 60 Y HA 0.197 4.747 4.550 -0.000 0.000 0.336 60 Y C 1.247 177.133 175.900 -0.023 0.000 1.035 60 Y CA -0.434 57.646 58.100 -0.032 0.000 1.165 60 Y CB 1.504 39.944 38.460 -0.034 0.000 1.181 60 Y HN 0.564 nan 8.280 nan 0.000 0.494 61 T N -1.935 112.679 114.554 0.099 0.000 3.380 61 T HA 0.140 4.490 4.350 -0.000 0.000 0.289 61 T C -0.701 174.031 174.700 0.052 0.000 1.012 61 T CA -0.600 61.533 62.100 0.056 0.000 0.944 61 T CB -0.209 68.671 68.868 0.020 0.000 1.172 61 T HN 0.466 nan 8.240 nan 0.000 0.502 62 D N 2.105 122.550 120.400 0.075 0.000 2.278 62 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 62 D C 0.670 176.982 176.300 0.020 0.000 1.052 62 D CA -0.724 53.300 54.000 0.040 0.000 0.834 62 D CB 1.925 42.750 40.800 0.041 0.000 1.194 62 D HN 0.423 nan 8.370 nan 0.000 0.481 63 K N 1.165 121.575 120.400 0.016 0.000 2.551 63 K HA 0.117 4.437 4.320 -0.000 0.000 0.204 63 K C 0.112 176.729 176.600 0.028 0.000 1.033 63 K CA -0.234 56.065 56.287 0.020 0.000 1.187 63 K CB -0.329 32.187 32.500 0.026 0.000 0.900 63 K HN 0.088 nan 8.250 nan 0.000 0.499 64 T N 2.662 117.215 114.554 -0.002 0.000 3.953 64 T HA -0.064 4.286 4.350 -0.000 0.000 0.236 64 T C 0.140 174.836 174.700 -0.006 0.000 0.861 64 T CA 0.233 62.346 62.100 0.022 0.000 0.909 64 T CB -1.308 67.531 68.868 -0.048 0.000 1.240 64 T HN 0.647 nan 8.240 nan 0.000 0.683 65 Y N -1.208 119.064 120.300 -0.046 0.000 3.301 65 Y HA -0.428 4.122 4.550 -0.000 0.000 0.472 65 Y C 0.058 175.919 175.900 -0.065 0.000 0.996 65 Y CA 1.097 59.169 58.100 -0.047 0.000 2.852 65 Y CB -1.692 36.743 38.460 -0.042 0.000 0.797 65 Y HN 0.560 nan 8.280 nan 0.000 0.550 66 A N 1.290 123.560 122.820 -0.918 0.000 2.456 66 A HA 0.729 5.049 4.320 -0.000 0.000 0.288 66 A C -0.635 176.571 177.584 -0.631 0.000 1.042 66 A CA -0.468 51.100 52.037 -0.782 0.000 0.738 66 A CB 1.042 19.421 19.000 -1.035 0.000 1.266 66 A HN 0.295 nan 8.150 nan 0.000 0.407 67 M N 1.030 120.305 119.600 -0.540 0.000 2.690 67 M HA 0.885 5.365 4.480 -0.000 0.000 0.302 67 M C 0.349 176.176 176.300 -0.789 0.000 1.234 67 M CA -0.228 54.636 55.300 -0.727 0.000 0.853 67 M CB 1.867 33.881 32.600 -0.976 0.000 1.748 67 M HN 1.523 nan 8.290 nan 0.000 0.469 68 G N 0.347 108.647 108.800 -0.834 0.000 2.328 68 G HA2 0.501 4.461 3.960 -0.000 0.000 0.295 68 G HA3 0.501 4.461 3.960 -0.000 0.000 0.295 68 G C -1.846 173.053 174.900 -0.002 0.000 1.413 68 G CA -0.755 44.122 45.100 -0.372 0.000 0.817 68 G HN 1.027 nan 8.290 nan 0.000 0.546 69 H N -1.520 117.561 119.070 0.019 0.000 2.941 69 H HA 0.817 5.373 4.556 -0.000 0.000 0.344 69 H C -1.389 173.933 175.328 -0.010 0.000 1.235 69 H CA -1.120 54.937 56.048 0.016 0.000 1.149 69 H CB 1.599 31.395 29.762 0.056 0.000 1.885 69 H HN 0.576 nan 8.280 nan 0.000 0.558 70 L N 1.423 122.681 121.223 0.057 0.000 2.386 70 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 70 L C -0.310 176.578 176.870 0.031 0.000 0.993 70 L CA -0.859 53.984 54.840 0.006 0.000 0.819 70 L CB 2.423 44.496 42.059 0.023 0.000 1.294 70 L HN 0.427 nan 8.230 nan 0.000 0.414 71 I N 2.782 123.378 120.570 0.045 0.000 2.307 71 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 71 I C -0.244 175.894 176.117 0.035 0.000 1.021 71 I CA -0.155 61.190 61.300 0.075 0.000 1.224 71 I CB 1.304 39.444 38.000 0.233 0.000 1.376 71 I HN 0.644 nan 8.210 nan 0.000 0.470 72 Q N 6.100 125.921 119.800 0.035 0.000 2.297 72 Q HA 0.601 4.941 4.340 -0.000 0.000 0.268 72 Q C -0.589 175.417 176.000 0.010 0.000 1.045 72 Q CA -1.014 54.790 55.803 0.003 0.000 0.861 72 Q CB 3.002 31.742 28.738 0.004 0.000 1.344 72 Q HN 0.477 nan 8.270 nan 0.000 0.452 73 R N 1.179 121.662 120.500 -0.029 0.000 2.480 73 R HA 0.329 4.669 4.340 -0.000 0.000 0.306 73 R C -1.222 175.054 176.300 -0.040 0.000 0.958 73 R CA -0.533 55.544 56.100 -0.038 0.000 0.861 73 R CB 1.072 31.335 30.300 -0.061 0.000 1.171 73 R HN 0.487 nan 8.270 nan 0.000 0.445 74 K N 4.227 124.601 120.400 -0.043 0.000 2.292 74 K HA 0.218 4.538 4.320 -0.000 0.000 0.270 74 K C -0.590 175.976 176.600 -0.057 0.000 1.062 74 K CA -0.463 55.797 56.287 -0.045 0.000 0.916 74 K CB 1.563 34.036 32.500 -0.044 0.000 1.166 74 K HN 0.378 nan 8.250 nan 0.000 0.458 75 K N 1.706 122.078 120.400 -0.046 0.000 2.401 75 K HA 0.010 4.330 4.320 -0.000 0.000 0.278 75 K C 1.192 177.756 176.600 -0.059 0.000 1.018 75 K CA -0.325 55.934 56.287 -0.047 0.000 0.981 75 K CB 0.925 33.420 32.500 -0.008 0.000 0.933 75 K HN 0.261 nan 8.250 nan 0.000 0.477 76 V N 1.579 121.426 119.914 -0.111 0.000 2.488 76 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 76 V C 0.659 176.765 176.094 0.020 0.000 1.046 76 V CA 1.009 63.238 62.300 -0.119 0.000 1.053 76 V CB -0.745 30.894 31.823 -0.306 0.000 0.679 76 V HN 0.684 nan 8.190 nan 0.000 0.458 77 H N -0.622 118.399 119.070 -0.081 0.000 2.459 77 H HA 0.685 5.241 4.556 -0.000 0.000 0.332 77 H C -1.082 174.129 175.328 -0.194 0.000 1.094 77 H CA -0.800 55.144 56.048 -0.173 0.000 1.224 77 H CB 2.054 31.750 29.762 -0.110 0.000 1.449 77 H HN 0.084 nan 8.280 nan 0.000 0.484 78 V N 3.920 123.689 119.914 -0.241 0.000 2.735 78 V HA 0.370 4.490 4.120 -0.000 0.000 0.310 78 V C -0.834 174.987 176.094 -0.454 0.000 1.061 78 V CA -0.883 61.309 62.300 -0.181 0.000 0.913 78 V CB 1.688 33.456 31.823 -0.093 0.000 1.005 78 V HN 0.539 nan 8.190 nan 0.000 0.428 79 F N 1.302 121.259 119.950 0.012 0.000 2.551 79 F HA 0.768 5.295 4.527 -0.000 0.000 0.316 79 F C 1.134 176.934 175.800 -0.001 0.000 1.089 79 F CA 0.447 58.447 58.000 0.001 0.000 0.915 79 F CB 1.892 40.893 39.000 0.002 0.000 1.186 79 F HN 0.865 nan 8.300 nan 0.000 0.456 80 G N 2.338 111.235 108.800 0.163 0.000 2.685 80 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.329 80 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.329 80 G C 0.557 175.491 174.900 0.057 0.000 1.271 80 G CA 0.883 46.039 45.100 0.093 0.000 1.003 80 G HN 0.886 nan 8.290 nan 0.000 0.549 81 D N 1.676 122.108 120.400 0.053 0.000 2.395 81 D HA 0.202 4.842 4.640 -0.000 0.000 0.226 81 D C 0.624 176.946 176.300 0.036 0.000 1.146 81 D CA 0.300 54.321 54.000 0.034 0.000 0.830 81 D CB -0.286 40.529 40.800 0.025 0.000 0.958 81 D HN 0.682 nan 8.370 nan 0.000 0.501 82 E N 0.064 120.298 120.200 0.056 0.000 2.418 82 E HA 0.127 4.477 4.350 -0.000 0.000 0.261 82 E C -0.438 176.179 176.600 0.029 0.000 1.070 82 E CA -0.476 55.957 56.400 0.054 0.000 0.931 82 E CB 0.924 30.681 29.700 0.095 0.000 0.954 82 E HN 0.097 nan 8.360 nan 0.000 0.439 83 L N 2.067 123.302 121.223 0.019 0.000 2.292 83 L HA 0.024 4.364 4.340 -0.000 0.000 0.284 83 L C 1.307 178.177 176.870 0.001 0.000 1.065 83 L CA 0.527 55.370 54.840 0.004 0.000 0.806 83 L CB 1.374 43.431 42.059 -0.002 0.000 1.175 83 L HN 0.561 nan 8.230 nan 0.000 0.431 84 S N 3.076 118.771 115.700 -0.009 0.000 2.561 84 S HA 0.088 4.558 4.470 -0.000 0.000 0.225 84 S C 0.486 175.072 174.600 -0.023 0.000 0.977 84 S CA 0.053 58.244 58.200 -0.015 0.000 0.926 84 S CB 0.075 63.260 63.200 -0.025 0.000 0.769 84 S HN 0.382 nan 8.310 nan 0.000 0.533 85 L N 2.760 123.968 121.223 -0.025 0.000 2.319 85 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 85 L C -1.383 175.467 176.870 -0.033 0.000 1.005 85 L CA -0.524 54.296 54.840 -0.032 0.000 0.828 85 L CB 1.516 43.552 42.059 -0.039 0.000 1.227 85 L HN 0.049 nan 8.230 nan 0.000 0.415 86 V N 3.648 123.537 119.914 -0.041 0.000 2.495 86 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 86 V C 0.392 176.441 176.094 -0.075 0.000 1.031 86 V CA -0.608 61.660 62.300 -0.054 0.000 0.871 86 V CB 2.000 33.787 31.823 -0.060 0.000 0.988 86 V HN 0.821 nan 8.190 nan 0.000 0.432 87 T N 5.434 119.940 114.554 -0.080 0.000 2.762 87 T HA 0.328 4.678 4.350 -0.000 0.000 0.303 87 T C 0.889 175.475 174.700 -0.190 0.000 0.977 87 T CA -0.474 61.568 62.100 -0.098 0.000 0.961 87 T CB 0.376 69.212 68.868 -0.054 0.000 0.944 87 T HN 0.302 nan 8.240 nan 0.000 0.481 88 L N 4.839 125.877 121.223 -0.309 0.000 1.988 88 L HA 0.373 4.713 4.340 -0.000 0.000 0.207 88 L C 0.377 176.638 176.870 -1.015 0.000 1.071 88 L CA 1.533 55.934 54.840 -0.731 0.000 0.744 88 L CB -0.837 40.680 42.059 -0.905 0.000 0.893 88 L HN 0.705 nan 8.230 nan 0.000 0.433 89 F N -1.402 118.537 119.950 -0.019 0.000 2.588 89 F HA 0.603 5.130 4.527 -0.000 0.000 0.310 89 F C 0.185 175.936 175.800 -0.081 0.000 1.082 89 F CA -1.064 56.911 58.000 -0.042 0.000 0.929 89 F CB 1.577 40.548 39.000 -0.048 0.000 1.254 89 F HN -0.115 nan 8.300 nan 0.000 0.455 90 R N 1.136 121.672 120.500 0.059 0.000 2.668 90 R HA 0.883 5.223 4.340 -0.000 0.000 0.272 90 R C -1.777 174.456 176.300 -0.112 0.000 1.019 90 R CA -0.699 55.356 56.100 -0.075 0.000 0.894 90 R CB 1.654 31.916 30.300 -0.064 0.000 1.228 90 R HN 0.953 nan 8.270 nan 0.000 0.460 91 c N 1.140 119.599 118.600 -0.236 0.000 3.080 91 c HA 0.879 5.449 4.570 -0.000 0.000 0.307 91 c C -0.531 173.459 174.090 -0.167 0.000 1.311 91 c CA -0.956 55.272 56.329 -0.168 0.000 1.533 91 c CB 0.750 43.178 42.510 -0.137 0.000 1.970 91 c HN 0.875 nan 8.230 nan 0.000 0.467 92 I N 1.230 121.731 120.570 -0.114 0.000 2.686 92 I HA 0.476 4.646 4.170 -0.000 0.000 0.295 92 I C -1.116 174.939 176.117 -0.103 0.000 1.114 92 I CA -0.343 60.870 61.300 -0.146 0.000 1.038 92 I CB 2.061 39.980 38.000 -0.135 0.000 1.238 92 I HN 0.596 nan 8.210 nan 0.000 0.420 93 Q N 4.154 123.864 119.800 -0.151 0.000 2.304 93 Q HA 0.424 4.764 4.340 -0.000 0.000 0.270 93 Q C -1.120 174.803 176.000 -0.128 0.000 1.035 93 Q CA -0.762 54.989 55.803 -0.086 0.000 0.781 93 Q CB 2.627 31.355 28.738 -0.018 0.000 1.261 93 Q HN 0.489 nan 8.270 nan 0.000 0.444 94 N N 2.350 121.007 118.700 -0.071 0.000 2.492 94 N HA 0.249 4.989 4.740 -0.000 0.000 0.260 94 N C -0.212 175.273 175.510 -0.042 0.000 1.215 94 N CA 0.206 53.220 53.050 -0.060 0.000 0.923 94 N CB 0.662 39.149 38.487 0.001 0.000 1.092 94 N HN 0.394 nan 8.380 nan 0.000 0.448 95 M N 1.957 121.533 119.600 -0.041 0.000 2.508 95 M HA 0.511 4.991 4.480 -0.000 0.000 0.327 95 M C -2.065 174.249 176.300 0.023 0.000 1.160 95 M CA -2.157 53.136 55.300 -0.012 0.000 0.980 95 M CB 0.680 33.260 32.600 -0.034 0.000 1.693 95 M HN 0.208 nan 8.290 nan 0.000 0.452 96 P HA 0.348 nan 4.420 nan 0.000 0.281 96 P C 0.241 177.560 177.300 0.031 0.000 1.281 96 P CA -0.319 62.798 63.100 0.029 0.000 0.811 96 P CB 1.079 32.794 31.700 0.026 0.000 1.154 97 E N -0.611 119.606 120.200 0.028 0.000 2.140 97 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 97 E C 1.331 177.943 176.600 0.021 0.000 0.973 97 E CA 1.313 57.728 56.400 0.025 0.000 0.829 97 E CB -0.618 29.095 29.700 0.021 0.000 0.781 97 E HN 0.588 nan 8.360 nan 0.000 0.466 98 T N -0.857 113.708 114.554 0.019 0.000 2.645 98 T HA -0.045 4.305 4.350 -0.000 0.000 0.233 98 T C 0.961 175.671 174.700 0.018 0.000 1.158 98 T CA 0.574 62.684 62.100 0.017 0.000 1.610 98 T CB -0.483 68.394 68.868 0.016 0.000 1.059 98 T HN 0.075 nan 8.240 nan 0.000 0.395 99 L N 2.955 124.189 121.223 0.019 0.000 2.417 99 L HA 0.397 4.737 4.340 -0.000 0.000 0.258 99 L C -2.559 174.326 176.870 0.025 0.000 1.088 99 L CA -2.188 52.664 54.840 0.020 0.000 0.975 99 L CB 0.699 42.770 42.059 0.019 0.000 1.341 99 L HN 0.237 nan 8.230 nan 0.000 0.431 100 P HA -0.034 nan 4.420 nan 0.000 0.256 100 P C -0.614 176.712 177.300 0.044 0.000 1.173 100 P CA 0.510 63.632 63.100 0.037 0.000 0.768 100 P CB 0.228 31.951 31.700 0.038 0.000 0.758 101 N N 3.029 121.759 118.700 0.051 0.000 2.824 101 N HA 0.122 4.862 4.740 -0.000 0.000 0.224 101 N C -1.300 174.249 175.510 0.065 0.000 1.418 101 N CA -0.314 52.767 53.050 0.052 0.000 0.743 101 N CB 0.438 38.947 38.487 0.037 0.000 1.395 101 N HN 0.273 nan 8.380 nan 0.000 0.548 102 N N 0.980 119.740 118.700 0.100 0.000 2.399 102 N HA 0.259 4.999 4.740 -0.000 0.000 0.284 102 N C -0.535 175.077 175.510 0.171 0.000 1.025 102 N CA -0.257 52.866 53.050 0.122 0.000 0.885 102 N CB 1.955 40.513 38.487 0.119 0.000 1.339 102 N HN 0.290 nan 8.380 nan 0.000 0.487 103 S N 0.277 116.050 115.700 0.122 0.000 2.525 103 S HA 0.550 5.020 4.470 -0.000 0.000 0.290 103 S C -0.082 174.623 174.600 0.175 0.000 1.152 103 S CA -0.742 57.519 58.200 0.100 0.000 1.072 103 S CB 1.434 64.662 63.200 0.047 0.000 1.027 103 S HN 0.560 nan 8.310 nan 0.000 0.500 104 c N 4.530 123.277 118.600 0.245 0.000 2.369 104 c HA 0.715 5.285 4.570 -0.000 0.000 0.322 104 c C -0.933 173.347 174.090 0.318 0.000 1.258 104 c CA -0.732 55.765 56.329 0.280 0.000 1.487 104 c CB -0.237 42.449 42.510 0.293 0.000 2.165 104 c HN 0.982 nan 8.230 nan 0.000 0.483 105 Y N 4.405 124.786 120.300 0.136 0.000 2.446 105 Y HA 0.698 5.248 4.550 -0.000 0.000 0.338 105 Y C -0.041 175.927 175.900 0.115 0.000 1.055 105 Y CA 0.156 58.334 58.100 0.131 0.000 1.101 105 Y CB 1.544 40.077 38.460 0.121 0.000 1.221 105 Y HN 0.780 nan 8.280 nan 0.000 0.460 106 S N 3.613 119.065 115.700 -0.412 0.000 2.535 106 S HA 0.875 5.345 4.470 -0.000 0.000 0.272 106 S C -1.763 172.532 174.600 -0.508 0.000 1.149 106 S CA 0.001 58.048 58.200 -0.256 0.000 0.888 106 S CB 0.896 64.023 63.200 -0.121 0.000 1.110 106 S HN 1.247 nan 8.310 nan 0.000 0.463 107 A N 2.113 124.686 122.820 -0.411 0.000 2.609 107 A HA 1.035 5.355 4.320 -0.000 0.000 0.291 107 A C -0.057 176.981 177.584 -0.910 0.000 1.096 107 A CA -0.199 51.465 52.037 -0.621 0.000 0.684 107 A CB 1.139 19.901 19.000 -0.397 0.000 1.282 107 A HN 1.757 nan 8.150 nan 0.000 0.412 108 G N -0.846 107.209 108.800 -1.242 0.000 2.495 108 G HA2 0.558 4.518 3.960 -0.000 0.000 0.294 108 G HA3 0.558 4.518 3.960 -0.000 0.000 0.294 108 G C -1.684 173.085 174.900 -0.219 0.000 1.397 108 G CA -0.561 43.947 45.100 -0.987 0.000 0.790 108 G HN 0.783 nan 8.290 nan 0.000 0.486 109 I N 0.617 121.345 120.570 0.264 0.000 2.412 109 I HA 0.696 4.866 4.170 -0.000 0.000 0.296 109 I C 0.378 176.778 176.117 0.471 0.000 0.987 109 I CA -0.728 60.811 61.300 0.397 0.000 1.180 109 I CB 1.899 40.116 38.000 0.362 0.000 1.340 109 I HN 0.785 nan 8.210 nan 0.000 0.455 110 A N 4.801 127.864 122.820 0.406 0.000 2.556 110 A HA 0.703 5.022 4.320 -0.000 0.000 0.294 110 A C -1.184 176.523 177.584 0.204 0.000 1.091 110 A CA -0.764 51.442 52.037 0.282 0.000 0.704 110 A CB 1.851 20.965 19.000 0.190 0.000 1.300 110 A HN 0.614 nan 8.150 nan 0.000 0.406 111 K N 1.234 121.657 120.400 0.037 0.000 2.234 111 K HA 0.704 5.024 4.320 -0.000 0.000 0.277 111 K C -1.295 175.262 176.600 -0.072 0.000 1.038 111 K CA 0.054 56.212 56.287 -0.214 0.000 0.888 111 K CB 0.199 32.488 32.500 -0.350 0.000 1.091 111 K HN 0.573 nan 8.250 nan 0.000 0.467 112 L N 2.711 123.934 121.223 0.000 0.000 2.301 112 L HA 0.588 4.928 4.340 -0.000 0.000 0.264 112 L C -0.185 176.677 176.870 -0.014 0.000 1.016 112 L CA -1.038 53.781 54.840 -0.036 0.000 0.821 112 L CB 2.188 44.145 42.059 -0.170 0.000 1.346 112 L HN 0.664 nan 8.230 nan 0.000 0.429 113 E N -0.120 120.038 120.200 -0.070 0.000 2.359 113 E HA 0.317 4.667 4.350 -0.000 0.000 0.266 113 E C -1.310 175.230 176.600 -0.101 0.000 0.920 113 E CA -0.970 55.391 56.400 -0.065 0.000 0.788 113 E CB 2.168 31.809 29.700 -0.098 0.000 1.279 113 E HN 0.453 nan 8.360 nan 0.000 0.438 114 E N 0.146 120.301 120.200 -0.074 0.000 2.608 114 E HA -0.010 4.340 4.350 -0.000 0.000 0.259 114 E C 0.685 177.203 176.600 -0.136 0.000 0.951 114 E CA 1.374 57.727 56.400 -0.079 0.000 0.945 114 E CB 0.227 29.898 29.700 -0.047 0.000 0.916 114 E HN 0.852 nan 8.360 nan 0.000 0.477 115 G N 3.684 112.413 108.800 -0.118 0.000 2.258 115 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.233 115 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.233 115 G C 0.056 174.877 174.900 -0.131 0.000 1.006 115 G CA 0.008 45.034 45.100 -0.123 0.000 0.620 115 G HN 0.574 nan 8.290 nan 0.000 0.511 116 D N 1.692 122.001 120.400 -0.151 0.000 2.382 116 D HA 0.501 5.141 4.640 -0.000 0.000 0.240 116 D C 0.620 176.839 176.300 -0.135 0.000 1.146 116 D CA 0.584 54.499 54.000 -0.141 0.000 0.897 116 D CB 0.633 41.341 40.800 -0.154 0.000 1.197 116 D HN 0.592 nan 8.370 nan 0.000 0.432 117 E N 0.488 120.625 120.200 -0.105 0.000 2.293 117 E HA 0.482 4.832 4.350 -0.000 0.000 0.270 117 E C -0.630 175.938 176.600 -0.055 0.000 0.879 117 E CA -0.710 55.639 56.400 -0.085 0.000 0.756 117 E CB 2.039 31.705 29.700 -0.055 0.000 1.208 117 E HN 0.198 nan 8.360 nan 0.000 0.428 118 L N 2.577 123.779 121.223 -0.034 0.000 2.325 118 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 118 L C -0.292 176.715 176.870 0.229 0.000 1.023 118 L CA -0.622 54.260 54.840 0.070 0.000 0.811 118 L CB 1.496 43.561 42.059 0.010 0.000 1.249 118 L HN 0.570 nan 8.230 nan 0.000 0.431 119 Q N 2.632 122.586 119.800 0.257 0.000 2.418 119 Q HA 0.517 4.857 4.340 -0.000 0.000 0.282 119 Q C -1.928 174.038 176.000 -0.058 0.000 1.044 119 Q CA -0.945 54.982 55.803 0.207 0.000 0.813 119 Q CB 2.698 31.553 28.738 0.196 0.000 1.428 119 Q HN 0.394 nan 8.270 nan 0.000 0.402 120 L N 2.014 123.077 121.223 -0.266 0.000 2.280 120 L HA 0.856 5.196 4.340 -0.000 0.000 0.287 120 L C -1.398 175.429 176.870 -0.071 0.000 1.023 120 L CA -0.043 54.583 54.840 -0.356 0.000 0.819 120 L CB 0.720 42.394 42.059 -0.642 0.000 1.212 120 L HN 0.933 nan 8.230 nan 0.000 0.420 121 A N 6.341 129.109 122.820 -0.088 0.000 2.365 121 A HA 0.796 5.115 4.320 -0.000 0.000 0.318 121 A C -0.805 176.706 177.584 -0.122 0.000 1.091 121 A CA -0.573 51.302 52.037 -0.270 0.000 0.763 121 A CB 1.186 20.055 19.000 -0.219 0.000 1.248 121 A HN 0.655 nan 8.150 nan 0.000 0.442 122 I N 2.559 122.993 120.570 -0.228 0.000 2.354 122 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 122 I C -2.195 173.763 176.117 -0.265 0.000 1.007 122 I CA -2.019 59.208 61.300 -0.122 0.000 1.167 122 I CB 2.373 40.330 38.000 -0.073 0.000 1.320 122 I HN 0.363 nan 8.210 nan 0.000 0.458 123 P HA 0.153 nan 4.420 nan 0.000 0.249 123 P C -0.496 176.485 177.300 -0.532 0.000 1.686 123 P CA 0.006 62.640 63.100 -0.776 0.000 0.873 123 P CB -0.098 31.306 31.700 -0.493 0.000 1.828 124 R N 0.424 120.692 120.500 -0.387 0.000 2.750 124 R HA 0.274 4.614 4.340 -0.000 0.000 0.281 124 R C 1.398 177.589 176.300 -0.181 0.000 0.972 124 R CA -0.720 55.237 56.100 -0.239 0.000 0.912 124 R CB 0.833 31.034 30.300 -0.165 0.000 1.187 124 R HN -0.076 nan 8.270 nan 0.000 0.464 125 E N 0.918 121.045 120.200 -0.120 0.000 2.023 125 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 125 E C -0.113 176.465 176.600 -0.037 0.000 1.003 125 E CA 1.406 57.768 56.400 -0.064 0.000 0.809 125 E CB 0.066 29.742 29.700 -0.040 0.000 0.755 125 E HN 0.386 nan 8.360 nan 0.000 0.449 126 N N -0.428 118.250 118.700 -0.036 0.000 2.703 126 N HA 0.278 5.018 4.740 -0.000 0.000 0.283 126 N C -1.455 174.039 175.510 -0.026 0.000 1.851 126 N CA 0.018 53.054 53.050 -0.023 0.000 0.826 126 N CB 0.910 39.390 38.487 -0.013 0.000 1.239 126 N HN 0.126 nan 8.380 nan 0.000 0.495 127 A N 0.938 123.737 122.820 -0.035 0.000 2.584 127 A HA -0.001 4.319 4.320 -0.000 0.000 0.239 127 A C 0.225 177.809 177.584 -0.001 0.000 1.043 127 A CA 0.461 52.490 52.037 -0.013 0.000 0.756 127 A CB 0.188 19.189 19.000 0.002 0.000 0.963 127 A HN 0.409 nan 8.150 nan 0.000 0.511 128 Q N 1.395 121.207 119.800 0.020 0.000 2.389 128 Q HA 0.438 4.778 4.340 -0.000 0.000 0.244 128 Q C -0.957 175.056 176.000 0.021 0.000 1.056 128 Q CA 0.232 56.043 55.803 0.013 0.000 0.908 128 Q CB 0.602 29.351 28.738 0.018 0.000 1.273 128 Q HN 0.574 nan 8.270 nan 0.000 0.471 129 I N 0.420 120.969 120.570 -0.035 0.000 2.740 129 I HA 0.252 4.422 4.170 -0.000 0.000 0.303 129 I C 0.114 176.166 176.117 -0.108 0.000 1.044 129 I CA -0.479 60.756 61.300 -0.108 0.000 1.064 129 I CB 2.192 40.088 38.000 -0.172 0.000 1.249 129 I HN 0.317 nan 8.210 nan 0.000 0.433 130 S N 3.987 119.609 115.700 -0.130 0.000 2.562 130 S HA 0.478 4.948 4.470 -0.000 0.000 0.275 130 S C -0.039 174.505 174.600 -0.094 0.000 1.281 130 S CA -0.255 57.895 58.200 -0.085 0.000 1.045 130 S CB 0.458 63.621 63.200 -0.062 0.000 0.962 130 S HN 0.430 nan 8.310 nan 0.000 0.503 131 L N 3.805 124.992 121.223 -0.060 0.000 3.017 131 L HA 0.462 4.801 4.340 -0.000 0.000 0.255 131 L C -0.442 176.431 176.870 0.006 0.000 1.247 131 L CA 0.037 54.846 54.840 -0.053 0.000 1.038 131 L CB 0.159 42.179 42.059 -0.065 0.000 1.380 131 L HN 0.544 nan 8.230 nan 0.000 0.548 132 D N -0.435 119.981 120.400 0.026 0.000 2.308 132 D HA 0.240 4.880 4.640 -0.000 0.000 0.251 132 D C 1.426 177.799 176.300 0.122 0.000 1.127 132 D CA 0.224 54.262 54.000 0.064 0.000 0.876 132 D CB 1.823 42.657 40.800 0.057 0.000 1.176 132 D HN 0.176 nan 8.370 nan 0.000 0.446 133 G N 1.788 110.672 108.800 0.140 0.000 2.535 133 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 133 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 133 G C 0.876 175.926 174.900 0.250 0.000 1.122 133 G CA 0.477 45.699 45.100 0.204 0.000 0.769 133 G HN 0.544 nan 8.290 nan 0.000 0.549 134 D N 0.092 120.616 120.400 0.206 0.000 2.360 134 D HA -0.032 4.608 4.640 -0.000 0.000 0.210 134 D C 2.099 178.604 176.300 0.343 0.000 1.047 134 D CA 0.861 54.993 54.000 0.220 0.000 0.854 134 D CB -0.189 40.686 40.800 0.124 0.000 0.936 134 D HN 0.419 nan 8.370 nan 0.000 0.514 135 V N -2.684 117.406 119.914 0.293 0.000 3.455 135 V HA 0.294 4.413 4.120 -0.000 0.000 0.250 135 V C 0.818 176.953 176.094 0.069 0.000 1.230 135 V CA 0.651 63.074 62.300 0.205 0.000 1.105 135 V CB 0.201 32.072 31.823 0.080 0.000 0.850 135 V HN 0.197 nan 8.190 nan 0.000 0.461 136 T N 2.068 116.691 114.554 0.116 0.000 2.906 136 T HA 0.719 5.069 4.350 -0.000 0.000 0.302 136 T C -1.026 173.846 174.700 0.286 0.000 1.002 136 T CA -0.490 61.589 62.100 -0.036 0.000 0.988 136 T CB 0.708 69.511 68.868 -0.107 0.000 0.972 136 T HN 0.571 nan 8.240 nan 0.000 0.447 137 F N 2.923 123.052 119.950 0.299 0.000 2.664 137 F HA 0.947 5.474 4.527 -0.000 0.000 0.317 137 F C -1.846 174.004 175.800 0.084 0.000 1.108 137 F CA -1.918 56.240 58.000 0.263 0.000 0.957 137 F CB 1.282 40.419 39.000 0.229 0.000 1.365 137 F HN 0.438 nan 8.300 nan 0.000 0.475 138 F N 0.409 120.189 119.950 -0.282 0.000 2.596 138 F HA 0.840 5.367 4.527 -0.000 0.000 0.311 138 F C -0.707 174.705 175.800 -0.647 0.000 1.116 138 F CA -1.111 56.529 58.000 -0.600 0.000 0.957 138 F CB 1.929 40.221 39.000 -1.179 0.000 1.250 138 F HN 0.995 nan 8.300 nan 0.000 0.444 139 G N 2.180 110.218 108.800 -1.271 0.000 2.646 139 G HA2 0.813 4.773 3.960 -0.000 0.000 0.291 139 G HA3 0.813 4.773 3.960 -0.000 0.000 0.291 139 G C -2.453 171.702 174.900 -1.241 0.000 1.445 139 G CA -0.319 43.976 45.100 -1.341 0.000 0.814 139 G HN 1.183 nan 8.290 nan 0.000 0.495 140 A N -0.197 122.255 122.820 -0.613 0.000 2.475 140 A HA 0.865 5.184 4.320 -0.000 0.000 0.301 140 A C -1.421 176.233 177.584 0.115 0.000 1.059 140 A CA -0.614 51.291 52.037 -0.221 0.000 0.710 140 A CB 1.910 20.735 19.000 -0.291 0.000 1.288 140 A HN 1.605 nan 8.150 nan 0.000 0.408 141 L N 1.387 122.818 121.223 0.348 0.000 2.410 141 L HA 0.630 4.970 4.340 -0.000 0.000 0.270 141 L C -0.432 176.635 176.870 0.329 0.000 0.983 141 L CA -0.645 54.410 54.840 0.359 0.000 0.822 141 L CB 1.772 44.078 42.059 0.412 0.000 1.285 141 L HN 0.818 nan 8.230 nan 0.000 0.409 142 K N 4.962 125.459 120.400 0.162 0.000 2.276 142 K HA 0.480 4.799 4.320 -0.000 0.000 0.283 142 K C -1.077 175.434 176.600 -0.148 0.000 1.044 142 K CA -0.465 55.669 56.287 -0.256 0.000 0.944 142 K CB 0.821 33.110 32.500 -0.353 0.000 1.012 142 K HN 0.640 nan 8.250 nan 0.000 0.472 143 L N 5.273 126.386 121.223 -0.183 0.000 2.375 143 L HA 0.294 4.634 4.340 -0.000 0.000 0.271 143 L C 0.400 177.222 176.870 -0.081 0.000 1.107 143 L CA -0.828 53.971 54.840 -0.067 0.000 0.806 143 L CB 0.731 42.789 42.059 -0.001 0.000 1.146 143 L HN 0.599 nan 8.230 nan 0.000 0.447 144 L N 0.000 121.193 121.223 -0.050 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 144 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502