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 2zzd_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSIREEVHRH LGTVALMQPA LHQQTHAPAP TEITHTLFRA YTRVPHDVGG DATA SEQUENCE EADVPIEYHE KEEEIWELNT FATCECLAWR GVWTAEERRR KQNCDVGQTV DATA SEQUENCE YLGMPYYGRW LLTAARILVD KQFVTLTELH NKIVEMRERV ASGQGLGEYL DATA SEQUENCE PPK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.613 174.600 0.021 0.000 1.055 3 S CA 0.000 58.212 58.200 0.020 0.000 1.107 3 S CB 0.000 63.212 63.200 0.021 0.000 0.593 4 S N 3.644 119.351 115.700 0.012 0.000 2.383 4 S HA 0.007 4.477 4.470 0.000 0.000 0.227 4 S C 1.729 176.331 174.600 0.004 0.000 1.026 4 S CA 1.440 59.646 58.200 0.010 0.000 0.981 4 S CB -0.457 62.746 63.200 0.004 0.000 0.818 4 S HN 0.700 nan 8.310 nan 0.000 0.472 5 I N 0.985 121.551 120.570 -0.006 0.000 2.252 5 I HA -0.124 4.046 4.170 0.000 0.000 0.245 5 I C 2.717 178.812 176.117 -0.036 0.000 1.102 5 I CA 0.861 62.147 61.300 -0.024 0.000 1.385 5 I CB -0.294 37.688 38.000 -0.030 0.000 1.064 5 I HN 0.169 nan 8.210 nan 0.000 0.414 6 R N 1.075 121.564 120.500 -0.018 0.000 2.096 6 R HA -0.145 4.195 4.340 0.000 0.000 0.235 6 R C 1.996 178.310 176.300 0.024 0.000 1.127 6 R CA 1.253 57.336 56.100 -0.028 0.000 0.968 6 R CB -0.747 29.589 30.300 0.059 0.000 0.861 6 R HN 0.506 nan 8.270 nan 0.000 0.440 7 E N 0.365 120.607 120.200 0.071 0.000 2.110 7 E HA -0.202 4.148 4.350 0.000 0.000 0.193 7 E C 1.887 178.526 176.600 0.064 0.000 0.988 7 E CA 1.055 57.514 56.400 0.098 0.000 0.804 7 E CB -0.028 29.710 29.700 0.063 0.000 0.745 7 E HN 0.440 nan 8.360 nan 0.000 0.458 8 E N 0.435 120.646 120.200 0.018 0.000 2.106 8 E HA -0.146 4.204 4.350 0.000 0.000 0.192 8 E C 2.038 178.638 176.600 0.002 0.000 0.984 8 E CA 0.698 57.105 56.400 0.012 0.000 0.806 8 E CB 0.239 29.933 29.700 -0.010 0.000 0.750 8 E HN 0.023 nan 8.360 nan 0.000 0.458 9 V N 1.129 120.996 119.914 -0.079 0.000 2.295 9 V HA -0.250 3.870 4.120 0.000 0.000 0.246 9 V C 2.193 178.217 176.094 -0.118 0.000 1.049 9 V CA 1.967 64.179 62.300 -0.147 0.000 1.024 9 V CB -0.599 31.046 31.823 -0.296 0.000 0.648 9 V HN 0.441 nan 8.190 nan 0.000 0.447 10 H N -0.031 119.067 119.070 0.047 0.000 2.389 10 H HA -0.007 4.549 4.556 -0.000 0.000 0.299 10 H C 2.534 177.887 175.328 0.043 0.000 1.081 10 H CA 1.263 57.334 56.048 0.039 0.000 1.345 10 H CB -0.105 29.668 29.762 0.019 0.000 1.393 10 H HN 0.369 nan 8.280 nan 0.000 0.520 11 R N -0.238 120.347 120.500 0.141 0.000 2.096 11 R HA -0.141 4.199 4.340 0.000 0.000 0.235 11 R C 2.214 178.568 176.300 0.090 0.000 1.127 11 R CA 1.193 57.351 56.100 0.095 0.000 0.968 11 R CB -0.288 30.056 30.300 0.074 0.000 0.861 11 R HN 0.401 nan 8.270 nan 0.000 0.440 12 H N 0.911 119.985 119.070 0.007 0.000 2.321 12 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 12 H C 1.955 177.286 175.328 0.004 0.000 1.087 12 H CA 1.640 57.686 56.048 -0.004 0.000 1.319 12 H CB -0.204 29.544 29.762 -0.023 0.000 1.379 12 H HN 0.038 nan 8.280 nan 0.000 0.501 13 L N -0.574 120.681 121.223 0.053 0.000 2.127 13 L HA -0.115 4.225 4.340 0.000 0.000 0.211 13 L C 2.701 179.551 176.870 -0.034 0.000 1.089 13 L CA 1.155 55.996 54.840 0.002 0.000 0.757 13 L CB -0.565 41.543 42.059 0.083 0.000 0.899 13 L HN 0.514 nan 8.230 nan 0.000 0.434 14 G N -1.307 107.489 108.800 -0.006 0.000 2.408 14 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 14 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 14 G C 1.578 176.451 174.900 -0.046 0.000 1.156 14 G CA 0.875 45.968 45.100 -0.013 0.000 0.793 14 G HN 0.245 nan 8.290 nan 0.000 0.535 15 T N 1.376 115.886 114.554 -0.074 0.000 2.812 15 T HA -0.115 4.235 4.350 0.000 0.000 0.264 15 T C 2.690 177.314 174.700 -0.128 0.000 1.042 15 T CA 1.553 63.601 62.100 -0.088 0.000 1.140 15 T CB -0.342 68.479 68.868 -0.077 0.000 0.870 15 T HN 0.288 nan 8.240 nan 0.000 0.445 16 V N 0.877 120.658 119.914 -0.221 0.000 2.720 16 V HA 0.010 4.130 4.120 0.000 0.000 0.256 16 V C 2.604 178.638 176.094 -0.101 0.000 1.082 16 V CA 1.281 63.466 62.300 -0.192 0.000 1.101 16 V CB -1.586 30.078 31.823 -0.265 0.000 0.693 16 V HN 0.415 nan 8.190 nan 0.000 0.479 17 A N 0.895 123.668 122.820 -0.079 0.000 1.972 17 A HA -0.017 4.303 4.320 0.000 0.000 0.219 17 A C 2.186 179.749 177.584 -0.036 0.000 1.169 17 A CA 1.995 54.005 52.037 -0.045 0.000 0.635 17 A CB -0.635 18.346 19.000 -0.032 0.000 0.810 17 A HN 0.610 nan 8.150 nan 0.000 0.446 18 L N -1.448 119.750 121.223 -0.042 0.000 2.191 18 L HA -0.108 4.232 4.340 0.000 0.000 0.212 18 L C 2.236 179.085 176.870 -0.036 0.000 1.103 18 L CA 1.099 55.919 54.840 -0.034 0.000 0.769 18 L CB -0.402 41.637 42.059 -0.034 0.000 0.908 18 L HN 0.409 nan 8.230 nan 0.000 0.438 19 M N -0.864 118.711 119.600 -0.040 0.000 2.494 19 M HA 0.048 4.528 4.480 0.000 0.000 0.232 19 M C 0.490 176.775 176.300 -0.025 0.000 1.137 19 M CA -0.190 55.089 55.300 -0.034 0.000 1.012 19 M CB 0.082 32.660 32.600 -0.037 0.000 1.567 19 M HN 0.024 nan 8.290 nan 0.000 0.486 20 Q N 3.047 122.833 119.800 -0.023 0.000 2.262 20 Q HA 0.093 4.433 4.340 0.000 0.000 0.298 20 Q C -2.267 173.730 176.000 -0.004 0.000 1.083 20 Q CA -0.677 55.118 55.803 -0.012 0.000 0.962 20 Q CB 0.130 28.863 28.738 -0.008 0.000 1.104 20 Q HN 0.065 nan 8.270 nan 0.000 0.376 21 P HA 0.350 nan 4.420 nan 0.000 0.269 21 P C -1.534 175.777 177.300 0.019 0.000 1.209 21 P CA 0.021 63.125 63.100 0.008 0.000 0.776 21 P CB 1.124 32.829 31.700 0.008 0.000 0.876 22 A N 1.992 124.831 122.820 0.031 0.000 2.610 22 A HA 0.580 4.900 4.320 0.000 0.000 0.291 22 A C -1.607 176.018 177.584 0.068 0.000 1.086 22 A CA -0.670 51.397 52.037 0.051 0.000 0.677 22 A CB 0.866 19.909 19.000 0.071 0.000 1.278 22 A HN 0.421 nan 8.150 nan 0.000 0.414 23 L N 2.092 123.355 121.223 0.067 0.000 2.272 23 L HA 0.335 4.675 4.340 0.000 0.000 0.284 23 L C -0.371 176.555 176.870 0.093 0.000 1.045 23 L CA -0.361 54.519 54.840 0.068 0.000 0.842 23 L CB 0.630 42.713 42.059 0.039 0.000 1.224 23 L HN 0.832 nan 8.230 nan 0.000 0.430 24 H N 3.781 122.861 119.070 0.017 0.000 2.741 24 H HA 0.167 4.723 4.556 -0.000 0.000 0.282 24 H C -0.356 174.988 175.328 0.026 0.000 1.122 24 H CA -0.115 55.945 56.048 0.019 0.000 1.293 24 H CB 0.773 30.546 29.762 0.019 0.000 1.415 24 H HN 0.496 nan 8.280 nan 0.000 0.472 25 Q N 5.135 124.799 119.800 -0.227 0.000 2.430 25 Q HA 0.176 4.516 4.340 0.000 0.000 0.245 25 Q C -0.656 175.216 176.000 -0.213 0.000 1.021 25 Q CA -0.784 54.936 55.803 -0.138 0.000 0.867 25 Q CB 0.578 29.277 28.738 -0.065 0.000 1.210 25 Q HN 0.745 nan 8.270 nan 0.000 0.487 26 Q N 1.701 121.426 119.800 -0.125 0.000 2.364 26 Q HA 0.099 4.439 4.340 0.000 0.000 0.267 26 Q C -0.270 175.656 176.000 -0.123 0.000 0.999 26 Q CA 0.433 56.161 55.803 -0.125 0.000 0.886 26 Q CB 0.786 29.569 28.738 0.075 0.000 1.243 26 Q HN 0.564 nan 8.270 nan 0.000 0.415 27 T N -0.460 113.947 114.554 -0.245 0.000 2.770 27 T HA 0.414 4.764 4.350 0.000 0.000 0.283 27 T C -0.714 173.774 174.700 -0.354 0.000 0.988 27 T CA -0.881 61.117 62.100 -0.170 0.000 0.957 27 T CB 0.571 69.396 68.868 -0.072 0.000 0.930 27 T HN 0.537 nan 8.240 nan 0.000 0.443 28 H N 2.457 121.521 119.070 -0.010 0.000 2.418 28 H HA 0.587 5.143 4.556 0.000 0.000 0.238 28 H C 0.696 176.009 175.328 -0.024 0.000 1.403 28 H CA -0.075 55.965 56.048 -0.013 0.000 1.419 28 H CB 0.295 30.055 29.762 -0.003 0.000 1.463 28 H HN 1.163 nan 8.280 nan 0.000 0.515 29 A N 2.174 125.001 122.820 0.011 0.000 2.416 29 A HA -0.161 4.159 4.320 0.000 0.000 0.293 29 A C -1.970 175.613 177.584 -0.002 0.000 1.452 29 A CA -0.565 51.463 52.037 -0.015 0.000 0.738 29 A CB -1.887 17.116 19.000 0.005 0.000 1.123 29 A HN 0.455 nan 8.150 nan 0.000 0.389 30 P HA 0.473 nan 4.420 nan 0.000 0.270 30 P C 0.589 177.890 177.300 0.002 0.000 1.223 30 P CA 0.377 63.481 63.100 0.006 0.000 0.785 30 P CB 0.531 32.236 31.700 0.008 0.000 0.923 31 A N 3.526 126.355 122.820 0.015 0.000 2.366 31 A HA 0.288 4.608 4.320 0.000 0.000 0.249 31 A C -1.312 176.286 177.584 0.023 0.000 1.084 31 A CA -0.881 51.165 52.037 0.015 0.000 0.794 31 A CB -0.923 18.088 19.000 0.018 0.000 1.034 31 A HN 0.420 nan 8.150 nan 0.000 0.491 32 P HA -0.149 nan 4.420 nan 0.000 0.218 32 P C 1.395 178.721 177.300 0.044 0.000 1.146 32 P CA 2.105 65.229 63.100 0.040 0.000 0.813 32 P CB -0.097 31.623 31.700 0.034 0.000 0.778 33 T N -3.758 110.816 114.554 0.033 0.000 3.072 33 T HA -0.039 4.311 4.350 0.000 0.000 0.266 33 T C 1.288 176.012 174.700 0.040 0.000 1.127 33 T CA 0.842 62.961 62.100 0.032 0.000 1.107 33 T CB -0.436 68.447 68.868 0.024 0.000 0.910 33 T HN 0.070 nan 8.240 nan 0.000 0.513 34 E N 0.436 120.664 120.200 0.046 0.000 2.474 34 E HA 0.231 4.581 4.350 0.000 0.000 0.195 34 E C 0.077 176.723 176.600 0.077 0.000 1.039 34 E CA -0.047 56.384 56.400 0.053 0.000 0.881 34 E CB 0.370 30.098 29.700 0.046 0.000 0.970 34 E HN 0.500 nan 8.360 nan 0.000 0.486 35 I N 2.846 123.471 120.570 0.091 0.000 2.307 35 I HA 0.095 4.265 4.170 0.000 0.000 0.289 35 I C 0.883 177.082 176.117 0.137 0.000 1.021 35 I CA -0.250 61.134 61.300 0.140 0.000 1.224 35 I CB 0.596 38.700 38.000 0.173 0.000 1.376 35 I HN -0.157 nan 8.210 nan 0.000 0.470 36 T N 1.778 116.411 114.554 0.131 0.000 2.824 36 T HA 0.165 4.515 4.350 0.000 0.000 0.277 36 T C 1.371 176.165 174.700 0.158 0.000 0.975 36 T CA -0.202 61.969 62.100 0.119 0.000 0.966 36 T CB 1.336 70.259 68.868 0.091 0.000 1.054 36 T HN 0.624 nan 8.240 nan 0.000 0.533 37 H N 0.223 119.336 119.070 0.072 0.000 2.387 37 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 37 H C 1.734 177.142 175.328 0.133 0.000 1.090 37 H CA 2.027 58.125 56.048 0.084 0.000 1.332 37 H CB -0.425 29.350 29.762 0.022 0.000 1.386 37 H HN 0.729 nan 8.280 nan 0.000 0.516 38 T N 1.567 116.113 114.554 -0.014 0.000 2.720 38 T HA -0.124 4.226 4.350 0.000 0.000 0.268 38 T C 2.382 177.032 174.700 -0.083 0.000 1.037 38 T CA 1.312 63.369 62.100 -0.071 0.000 1.144 38 T CB -0.236 68.635 68.868 0.005 0.000 0.864 38 T HN 0.249 nan 8.240 nan 0.000 0.444 39 L N -0.410 120.811 121.223 -0.004 0.000 2.109 39 L HA 0.042 4.382 4.340 0.000 0.000 0.207 39 L C 2.224 179.153 176.870 0.098 0.000 1.086 39 L CA 1.023 55.864 54.840 0.001 0.000 0.760 39 L CB -0.475 41.657 42.059 0.122 0.000 0.910 39 L HN 0.207 nan 8.230 nan 0.000 0.437 40 F N 0.855 120.805 119.950 0.001 0.000 2.095 40 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 40 F C 2.840 178.607 175.800 -0.055 0.000 1.104 40 F CA 1.669 59.682 58.000 0.022 0.000 1.232 40 F CB -0.133 38.862 39.000 -0.009 0.000 0.987 40 F HN -0.122 nan 8.300 nan 0.000 0.475 41 R N 0.186 120.685 120.500 -0.001 0.000 2.096 41 R HA -0.122 4.218 4.340 0.000 0.000 0.235 41 R C 2.283 178.514 176.300 -0.116 0.000 1.127 41 R CA 1.210 57.264 56.100 -0.077 0.000 0.968 41 R CB -0.533 29.656 30.300 -0.184 0.000 0.861 41 R HN 0.382 nan 8.270 nan 0.000 0.440 42 A N -0.289 122.439 122.820 -0.154 0.000 1.898 42 A HA -0.136 4.184 4.320 0.000 0.000 0.216 42 A C 1.845 179.291 177.584 -0.230 0.000 1.181 42 A CA 0.979 52.891 52.037 -0.209 0.000 0.620 42 A CB -0.648 18.175 19.000 -0.294 0.000 0.819 42 A HN 0.488 nan 8.150 nan 0.000 0.442 43 Y N 0.561 120.763 120.300 -0.163 0.000 2.314 43 Y HA -0.122 4.428 4.550 0.000 0.000 0.293 43 Y C 2.716 178.474 175.900 -0.236 0.000 1.129 43 Y CA 1.462 59.449 58.100 -0.188 0.000 1.201 43 Y CB 0.006 38.339 38.460 -0.211 0.000 0.999 43 Y HN 0.463 nan 8.280 nan 0.000 0.541 44 T N -0.884 113.567 114.554 -0.173 0.000 3.144 44 T HA 0.104 4.454 4.350 0.000 0.000 0.249 44 T C 0.579 175.205 174.700 -0.124 0.000 1.089 44 T CA -0.640 61.329 62.100 -0.217 0.000 0.989 44 T CB -0.531 68.092 68.868 -0.409 0.000 0.992 44 T HN 0.217 nan 8.240 nan 0.000 0.540 45 R N 0.677 121.118 120.500 -0.098 0.000 2.861 45 R HA 0.357 4.697 4.340 0.000 0.000 0.268 45 R C -0.784 175.466 176.300 -0.085 0.000 1.027 45 R CA -0.634 55.423 56.100 -0.073 0.000 1.163 45 R CB 0.108 30.366 30.300 -0.071 0.000 1.060 45 R HN 0.049 nan 8.270 nan 0.000 0.483 46 V N 3.486 123.358 119.914 -0.070 0.000 2.348 46 V HA 0.127 4.247 4.120 0.000 0.000 0.270 46 V C -1.519 174.497 176.094 -0.131 0.000 1.037 46 V CA -1.780 60.441 62.300 -0.131 0.000 0.872 46 V CB 1.181 32.951 31.823 -0.088 0.000 1.002 46 V HN 0.787 nan 8.190 nan 0.000 0.464 47 P HA -0.224 nan 4.420 nan 0.000 0.217 47 P C 1.416 178.425 177.300 -0.485 0.000 1.151 47 P CA 1.854 64.716 63.100 -0.396 0.000 0.849 47 P CB -0.092 31.251 31.700 -0.597 0.000 0.787 48 H N -2.766 115.939 119.070 -0.608 0.000 2.546 48 H HA 0.027 4.583 4.556 0.000 0.000 0.277 48 H C 0.466 175.743 175.328 -0.085 0.000 1.004 48 H CA -0.029 55.813 56.048 -0.344 0.000 1.231 48 H CB -0.421 29.218 29.762 -0.206 0.000 1.382 48 H HN -0.023 nan 8.280 nan 0.000 0.580 49 D N 2.224 122.694 120.400 0.117 0.000 2.551 49 D HA -0.001 4.639 4.640 0.000 0.000 0.223 49 D C 1.209 177.513 176.300 0.008 0.000 1.144 49 D CA -0.159 53.829 54.000 -0.020 0.000 1.025 49 D CB 0.730 41.548 40.800 0.029 0.000 1.085 49 D HN 0.422 nan 8.370 nan 0.000 0.506 50 V N 1.000 120.927 119.914 0.022 0.000 3.578 50 V HA 0.462 4.582 4.120 0.000 0.000 0.290 50 V C 1.144 177.252 176.094 0.023 0.000 1.376 50 V CA 0.040 62.367 62.300 0.045 0.000 1.083 50 V CB -0.152 31.731 31.823 0.100 0.000 0.911 50 V HN 0.323 nan 8.190 nan 0.000 0.433 51 G N 0.631 109.431 108.800 0.001 0.000 2.225 51 G HA2 0.417 4.377 3.960 0.000 0.000 0.245 51 G HA3 0.417 4.377 3.960 0.000 0.000 0.245 51 G C 1.197 176.098 174.900 0.001 0.000 1.249 51 G CA 0.630 45.728 45.100 -0.003 0.000 0.919 51 G HN 1.638 nan 8.290 nan 0.000 0.486 52 G N 1.704 110.508 108.800 0.006 0.000 2.213 52 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 52 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 52 G C 0.319 175.224 174.900 0.009 0.000 0.991 52 G CA 0.293 45.396 45.100 0.006 0.000 0.629 52 G HN 0.780 nan 8.290 nan 0.000 0.517 53 E N 1.060 121.268 120.200 0.013 0.000 2.373 53 E HA 0.513 4.863 4.350 0.000 0.000 0.267 53 E C 0.850 177.459 176.600 0.015 0.000 1.032 53 E CA 0.105 56.514 56.400 0.014 0.000 0.889 53 E CB 0.966 30.679 29.700 0.022 0.000 0.984 53 E HN 0.681 nan 8.360 nan 0.000 0.425 54 A N 3.334 126.161 122.820 0.011 0.000 2.462 54 A HA 0.171 4.491 4.320 0.000 0.000 0.243 54 A C -0.103 177.489 177.584 0.013 0.000 1.076 54 A CA 0.091 52.134 52.037 0.010 0.000 0.773 54 A CB 0.484 19.488 19.000 0.006 0.000 1.010 54 A HN 0.623 nan 8.150 nan 0.000 0.493 55 D N -0.364 120.043 120.400 0.012 0.000 2.639 55 D HA 0.439 5.079 4.640 0.000 0.000 0.271 55 D C -0.557 175.742 176.300 -0.001 0.000 1.254 55 D CA 0.026 54.032 54.000 0.010 0.000 0.810 55 D CB 2.059 42.871 40.800 0.020 0.000 1.351 55 D HN 0.688 nan 8.370 nan 0.000 0.427 56 V N -0.728 119.178 119.914 -0.013 0.000 3.262 56 V HA 0.811 4.931 4.120 0.000 0.000 0.313 56 V C -2.348 173.711 176.094 -0.058 0.000 1.070 56 V CA -1.255 61.028 62.300 -0.028 0.000 1.049 56 V CB 0.511 32.317 31.823 -0.029 0.000 1.157 56 V HN 0.442 nan 8.190 nan 0.000 0.454 57 P HA 0.596 nan 4.420 nan 0.000 0.285 57 P C -0.626 176.561 177.300 -0.190 0.000 1.259 57 P CA -0.236 62.785 63.100 -0.132 0.000 0.794 57 P CB 0.629 32.271 31.700 -0.096 0.000 0.940 58 I N -2.114 118.245 120.570 -0.352 0.000 2.689 58 I HA 0.516 4.686 4.170 0.000 0.000 0.299 58 I C -0.205 175.626 176.117 -0.476 0.000 1.059 58 I CA -1.282 59.814 61.300 -0.339 0.000 1.055 58 I CB 2.597 40.428 38.000 -0.282 0.000 1.243 58 I HN 0.191 nan 8.210 nan 0.000 0.425 59 E N 4.227 124.274 120.200 -0.256 0.000 2.029 59 E HA 0.151 4.501 4.350 0.000 0.000 0.276 59 E C -1.234 175.293 176.600 -0.121 0.000 1.163 59 E CA -0.539 55.752 56.400 -0.181 0.000 0.909 59 E CB 0.266 29.914 29.700 -0.086 0.000 1.046 59 E HN 0.501 nan 8.360 nan 0.000 0.406 60 Y N 3.411 123.684 120.300 -0.045 0.000 2.712 60 Y HA 0.012 4.562 4.550 -0.000 0.000 0.333 60 Y C 0.601 176.466 175.900 -0.059 0.000 1.225 60 Y CA 0.400 58.434 58.100 -0.110 0.000 1.499 60 Y CB 0.111 38.502 38.460 -0.115 0.000 1.288 60 Y HN 0.548 nan 8.280 nan 0.000 0.575 61 H N -0.655 118.495 119.070 0.134 0.000 2.771 61 H HA 0.641 5.197 4.556 0.000 0.000 0.367 61 H C -0.926 174.410 175.328 0.014 0.000 1.172 61 H CA -1.207 54.870 56.048 0.048 0.000 1.186 61 H CB 1.140 30.913 29.762 0.019 0.000 1.790 61 H HN 0.411 nan 8.280 nan 0.000 0.556 62 E N 0.689 120.993 120.200 0.174 0.000 2.250 62 E HA 0.318 4.668 4.350 0.000 0.000 0.265 62 E C -0.745 175.953 176.600 0.164 0.000 1.033 62 E CA -0.840 55.610 56.400 0.082 0.000 0.888 62 E CB 2.158 31.874 29.700 0.027 0.000 1.151 62 E HN 0.616 nan 8.360 nan 0.000 0.412 63 K N 1.223 121.668 120.400 0.076 0.000 2.513 63 K HA 0.213 4.533 4.320 0.000 0.000 0.251 63 K C -0.830 175.763 176.600 -0.011 0.000 0.939 63 K CA -0.398 55.921 56.287 0.054 0.000 0.793 63 K CB 1.499 34.047 32.500 0.080 0.000 1.241 63 K HN 0.342 nan 8.250 nan 0.000 0.431 64 E N 2.125 122.313 120.200 -0.021 0.000 2.398 64 E HA -0.004 4.347 4.350 0.000 0.000 0.263 64 E C -0.698 175.863 176.600 -0.066 0.000 1.046 64 E CA 0.200 56.576 56.400 -0.040 0.000 0.908 64 E CB 0.797 30.479 29.700 -0.030 0.000 0.963 64 E HN 0.420 nan 8.360 nan 0.000 0.431 65 E N 2.451 122.596 120.200 -0.092 0.000 2.289 65 E HA 0.064 4.414 4.350 0.000 0.000 0.278 65 E C -0.352 176.150 176.600 -0.164 0.000 1.032 65 E CA -0.280 56.029 56.400 -0.151 0.000 0.854 65 E CB 0.817 30.419 29.700 -0.163 0.000 1.046 65 E HN 0.301 nan 8.360 nan 0.000 0.409 66 E N 2.403 122.441 120.200 -0.271 0.000 2.343 66 E HA 0.064 4.414 4.350 0.000 0.000 0.269 66 E C 1.129 177.601 176.600 -0.213 0.000 1.047 66 E CA -0.098 56.157 56.400 -0.242 0.000 0.874 66 E CB 1.197 30.598 29.700 -0.498 0.000 1.033 66 E HN 0.531 nan 8.360 nan 0.000 0.409 67 I N 1.520 122.097 120.570 0.011 0.000 2.264 67 I HA -0.257 3.913 4.170 0.000 0.000 0.248 67 I C 2.369 178.592 176.117 0.175 0.000 1.111 67 I CA 1.153 62.502 61.300 0.081 0.000 1.382 67 I CB -0.302 37.786 38.000 0.147 0.000 1.060 67 I HN 0.684 nan 8.210 nan 0.000 0.418 68 W N 1.900 123.344 121.300 0.239 0.000 2.425 68 W HA -0.099 4.561 4.660 0.000 0.000 0.277 68 W C 1.595 178.099 176.519 -0.025 0.000 1.231 68 W CA 0.673 58.123 57.345 0.174 0.000 1.248 68 W CB -0.870 28.592 29.460 0.004 0.000 1.117 68 W HN 0.214 nan 8.180 nan 0.000 0.568 69 E N 1.252 120.962 120.200 -0.817 0.000 2.072 69 E HA -0.131 4.219 4.350 0.000 0.000 0.190 69 E C 2.474 178.595 176.600 -0.799 0.000 0.982 69 E CA 1.398 57.076 56.400 -1.204 0.000 0.803 69 E CB -0.407 28.470 29.700 -1.372 0.000 0.755 69 E HN 0.281 nan 8.360 nan 0.000 0.453 70 L N 0.877 121.846 121.223 -0.423 0.000 2.056 70 L HA -0.181 4.159 4.340 0.000 0.000 0.207 70 L C 1.992 178.840 176.870 -0.035 0.000 1.078 70 L CA 1.217 55.940 54.840 -0.196 0.000 0.749 70 L CB -0.513 41.478 42.059 -0.112 0.000 0.901 70 L HN 0.150 nan 8.230 nan 0.000 0.433 71 N N -0.962 117.748 118.700 0.017 0.000 2.188 71 N HA -0.145 4.595 4.740 0.000 0.000 0.184 71 N C 1.681 177.273 175.510 0.136 0.000 1.018 71 N CA 1.533 54.647 53.050 0.107 0.000 0.858 71 N CB 0.006 38.609 38.487 0.192 0.000 0.989 71 N HN 0.235 nan 8.380 nan 0.000 0.426 72 T N 0.487 115.120 114.554 0.131 0.000 2.777 72 T HA -0.123 4.227 4.350 0.000 0.000 0.266 72 T C 1.488 176.332 174.700 0.241 0.000 1.040 72 T CA 0.756 62.988 62.100 0.221 0.000 1.141 72 T CB -0.370 68.675 68.868 0.295 0.000 0.868 72 T HN 0.200 nan 8.240 nan 0.000 0.444 73 F N 2.359 122.270 119.950 -0.066 0.000 2.102 73 F HA -0.020 4.507 4.527 0.000 0.000 0.298 73 F C 2.438 178.325 175.800 0.144 0.000 1.105 73 F CA 0.967 58.973 58.000 0.011 0.000 1.239 73 F CB -0.793 38.110 39.000 -0.162 0.000 0.991 73 F HN 0.139 nan 8.300 nan 0.000 0.474 74 A N -0.701 122.146 122.820 0.044 0.000 1.902 74 A HA -0.176 4.144 4.320 0.000 0.000 0.217 74 A C 2.222 179.832 177.584 0.044 0.000 1.181 74 A CA 2.265 54.300 52.037 -0.004 0.000 0.623 74 A CB -1.455 17.595 19.000 0.083 0.000 0.818 74 A HN 0.438 nan 8.150 nan 0.000 0.443 75 T N -0.791 113.828 114.554 0.108 0.000 2.746 75 T HA -0.190 4.160 4.350 0.000 0.000 0.267 75 T C 1.916 176.729 174.700 0.187 0.000 1.039 75 T CA 1.661 63.841 62.100 0.133 0.000 1.142 75 T CB -0.628 68.330 68.868 0.151 0.000 0.866 75 T HN 0.592 nan 8.240 nan 0.000 0.444 76 C N 1.411 120.880 119.300 0.281 0.000 2.429 76 C HA -0.006 4.454 4.460 0.000 0.000 0.277 76 C C 2.817 178.028 174.990 0.368 0.000 1.262 76 C CA 0.340 59.642 59.018 0.474 0.000 1.733 76 C CB -0.833 27.298 27.740 0.651 0.000 2.010 76 C HN 0.526 nan 8.230 nan 0.000 0.483 77 E N -0.277 119.977 120.200 0.090 0.000 2.152 77 E HA -0.133 4.217 4.350 0.000 0.000 0.192 77 E C 2.164 178.894 176.600 0.216 0.000 0.983 77 E CA 0.965 57.395 56.400 0.050 0.000 0.818 77 E CB -0.452 29.119 29.700 -0.215 0.000 0.758 77 E HN 0.665 nan 8.360 nan 0.000 0.467 78 C N 0.595 120.030 119.300 0.224 0.000 2.440 78 C HA -0.022 4.438 4.460 0.000 0.000 0.278 78 C C 2.803 177.909 174.990 0.192 0.000 1.295 78 C CA 0.216 59.410 59.018 0.294 0.000 1.738 78 C CB -1.034 26.817 27.740 0.185 0.000 1.987 78 C HN 0.359 nan 8.230 nan 0.000 0.492 79 L N 0.790 122.111 121.223 0.162 0.000 2.083 79 L HA -0.145 4.195 4.340 0.000 0.000 0.209 79 L C 2.814 179.811 176.870 0.212 0.000 1.083 79 L CA 1.574 56.434 54.840 0.033 0.000 0.752 79 L CB -0.605 41.346 42.059 -0.181 0.000 0.899 79 L HN 0.347 nan 8.230 nan 0.000 0.433 80 A N -0.697 122.405 122.820 0.470 0.000 1.872 80 A HA -0.244 4.076 4.320 0.000 0.000 0.214 80 A C 2.001 179.786 177.584 0.336 0.000 1.187 80 A CA 1.082 53.396 52.037 0.462 0.000 0.614 80 A CB -0.991 18.194 19.000 0.307 0.000 0.826 80 A HN 0.608 nan 8.150 nan 0.000 0.442 81 W N 1.376 122.731 121.300 0.092 0.000 2.318 81 W HA -0.157 4.503 4.660 0.000 0.000 0.313 81 W C 1.259 177.797 176.519 0.032 0.000 1.221 81 W CA 1.872 59.245 57.345 0.047 0.000 1.266 81 W CB -0.254 29.221 29.460 0.026 0.000 1.150 81 W HN 0.151 nan 8.180 nan 0.000 0.496 82 R N 0.290 120.839 120.500 0.083 0.000 2.363 82 R HA 0.212 4.552 4.340 0.000 0.000 0.236 82 R C 1.564 177.840 176.300 -0.039 0.000 0.966 82 R CA 0.543 56.572 56.100 -0.118 0.000 1.100 82 R CB -1.084 29.053 30.300 -0.271 0.000 1.125 82 R HN 0.330 nan 8.270 nan 0.000 0.514 83 G N 0.010 108.852 108.800 0.071 0.000 2.148 83 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 83 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 83 G C 0.908 175.855 174.900 0.078 0.000 0.981 83 G CA 0.447 45.598 45.100 0.085 0.000 0.670 83 G HN 0.259 nan 8.290 nan 0.000 0.528 84 V N -0.972 118.948 119.914 0.009 0.000 2.515 84 V HA 0.212 4.332 4.120 0.000 0.000 0.250 84 V C 1.193 177.383 176.094 0.159 0.000 1.058 84 V CA 2.467 64.733 62.300 -0.057 0.000 1.064 84 V CB -0.654 30.945 31.823 -0.372 0.000 0.675 84 V HN 1.063 nan 8.190 nan 0.000 0.461 85 W N -1.428 119.906 121.300 0.057 0.000 2.989 85 W HA 0.589 5.250 4.660 0.000 0.000 0.344 85 W C -0.591 175.953 176.519 0.041 0.000 1.233 85 W CA -1.124 56.253 57.345 0.053 0.000 1.187 85 W CB -0.070 29.417 29.460 0.045 0.000 1.443 85 W HN -0.084 nan 8.180 nan 0.000 0.573 86 T N -1.757 112.904 114.554 0.178 0.000 2.944 86 T HA 0.609 4.959 4.350 0.000 0.000 0.284 86 T C 1.014 175.568 174.700 -0.243 0.000 1.010 86 T CA 0.060 62.166 62.100 0.009 0.000 1.025 86 T CB 1.649 70.524 68.868 0.012 0.000 1.079 86 T HN 1.137 nan 8.240 nan 0.000 0.516 87 A N 0.211 122.894 122.820 -0.229 0.000 2.019 87 A HA -0.048 4.272 4.320 0.000 0.000 0.219 87 A C 2.247 179.633 177.584 -0.331 0.000 1.164 87 A CA 1.012 52.840 52.037 -0.348 0.000 0.644 87 A CB -0.794 18.096 19.000 -0.183 0.000 0.805 87 A HN 0.844 nan 8.150 nan 0.000 0.449 88 E N 0.138 120.220 120.200 -0.197 0.000 2.106 88 E HA -0.151 4.199 4.350 0.000 0.000 0.192 88 E C 1.891 178.385 176.600 -0.176 0.000 0.984 88 E CA 1.162 57.471 56.400 -0.152 0.000 0.806 88 E CB -0.261 29.393 29.700 -0.077 0.000 0.750 88 E HN 0.776 nan 8.360 nan 0.000 0.458 89 E N 0.330 120.428 120.200 -0.169 0.000 2.077 89 E HA -0.178 4.172 4.350 0.000 0.000 0.193 89 E C 2.218 178.673 176.600 -0.242 0.000 0.989 89 E CA 0.747 57.083 56.400 -0.107 0.000 0.800 89 E CB -0.083 29.645 29.700 0.047 0.000 0.746 89 E HN 0.075 nan 8.360 nan 0.000 0.452 90 R N 1.212 121.335 120.500 -0.629 0.000 2.073 90 R HA -0.139 4.201 4.340 0.000 0.000 0.234 90 R C 2.278 178.253 176.300 -0.541 0.000 1.134 90 R CA 1.423 56.939 56.100 -0.972 0.000 0.952 90 R CB -0.003 29.331 30.300 -1.609 0.000 0.850 90 R HN 0.033 nan 8.270 nan 0.000 0.433 91 R N 0.002 120.237 120.500 -0.441 0.000 2.083 91 R HA -0.151 4.189 4.340 0.000 0.000 0.237 91 R C 2.558 178.720 176.300 -0.229 0.000 1.137 91 R CA 1.529 57.446 56.100 -0.305 0.000 0.951 91 R CB -0.512 29.675 30.300 -0.188 0.000 0.851 91 R HN 0.216 nan 8.270 nan 0.000 0.434 92 R N 1.897 122.280 120.500 -0.196 0.000 2.091 92 R HA -0.147 4.193 4.340 0.000 0.000 0.238 92 R C 1.670 177.877 176.300 -0.155 0.000 1.136 92 R CA 1.784 57.777 56.100 -0.177 0.000 0.959 92 R CB -0.074 30.155 30.300 -0.119 0.000 0.856 92 R HN 0.213 nan 8.270 nan 0.000 0.437 93 K N 0.062 120.396 120.400 -0.110 0.000 2.062 93 K HA -0.134 4.186 4.320 0.000 0.000 0.205 93 K C 2.249 178.818 176.600 -0.053 0.000 1.051 93 K CA 1.348 57.611 56.287 -0.041 0.000 0.941 93 K CB -0.127 32.413 32.500 0.067 0.000 0.719 93 K HN 0.296 nan 8.250 nan 0.000 0.440 94 Q N 0.704 120.433 119.800 -0.118 0.000 2.096 94 Q HA -0.066 4.274 4.340 0.000 0.000 0.197 94 Q C 1.093 177.054 176.000 -0.065 0.000 0.964 94 Q CA 1.145 56.874 55.803 -0.122 0.000 0.838 94 Q CB 0.296 28.843 28.738 -0.318 0.000 0.906 94 Q HN 0.245 nan 8.270 nan 0.000 0.444 95 N N -1.162 117.472 118.700 -0.110 0.000 2.299 95 N HA 0.074 4.814 4.740 0.000 0.000 0.187 95 N C 0.704 176.019 175.510 -0.326 0.000 1.099 95 N CA 0.369 53.397 53.050 -0.038 0.000 0.867 95 N CB 0.692 39.198 38.487 0.033 0.000 0.974 95 N HN 0.258 nan 8.380 nan 0.000 0.477 96 C N -0.606 118.508 119.300 -0.310 0.000 2.646 96 C HA 0.198 4.658 4.460 0.000 0.000 0.428 96 C C 1.855 176.724 174.990 -0.201 0.000 1.492 96 C CA -0.240 58.557 59.018 -0.369 0.000 2.538 96 C CB -0.142 27.324 27.740 -0.457 0.000 2.609 96 C HN 0.178 nan 8.230 nan 0.000 0.594 97 D N 2.456 122.774 120.400 -0.136 0.000 2.221 97 D HA -0.123 4.517 4.640 0.000 0.000 0.204 97 D C 2.124 178.404 176.300 -0.033 0.000 0.982 97 D CA 1.581 55.538 54.000 -0.073 0.000 0.857 97 D CB -0.383 40.391 40.800 -0.043 0.000 0.934 97 D HN 0.502 nan 8.370 nan 0.000 0.475 98 V N -2.385 117.523 119.914 -0.010 0.000 2.720 98 V HA 0.129 4.249 4.120 0.000 0.000 0.256 98 V C 1.208 177.328 176.094 0.043 0.000 1.082 98 V CA 0.815 63.140 62.300 0.041 0.000 1.101 98 V CB -1.366 30.514 31.823 0.096 0.000 0.693 98 V HN 0.262 nan 8.190 nan 0.000 0.479 99 G N -0.321 108.485 108.800 0.009 0.000 2.712 99 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 99 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 99 G C -0.107 174.835 174.900 0.070 0.000 1.321 99 G CA 0.358 45.466 45.100 0.013 0.000 0.813 99 G HN 0.633 nan 8.290 nan 0.000 0.599 100 Q N -0.197 119.637 119.800 0.057 0.000 2.062 100 Q HA -0.129 4.211 4.340 0.000 0.000 0.209 100 Q C 2.786 178.875 176.000 0.148 0.000 0.996 100 Q CA 3.644 59.511 55.803 0.108 0.000 0.859 100 Q CB -0.710 28.071 28.738 0.071 0.000 0.920 100 Q HN 0.876 nan 8.270 nan 0.000 0.415 101 T N -0.472 114.144 114.554 0.103 0.000 2.643 101 T HA -0.122 4.229 4.350 0.000 0.000 0.264 101 T C 1.779 176.540 174.700 0.100 0.000 1.045 101 T CA 1.633 63.787 62.100 0.091 0.000 1.155 101 T CB -0.509 68.398 68.868 0.065 0.000 0.863 101 T HN 0.132 nan 8.240 nan 0.000 0.420 102 V N 0.418 120.395 119.914 0.106 0.000 2.515 102 V HA -0.139 3.981 4.120 0.000 0.000 0.250 102 V C 2.041 178.214 176.094 0.132 0.000 1.058 102 V CA 1.380 63.744 62.300 0.106 0.000 1.064 102 V CB -0.742 31.141 31.823 0.100 0.000 0.675 102 V HN 0.489 nan 8.190 nan 0.000 0.461 103 Y N 0.332 120.659 120.300 0.045 0.000 2.193 103 Y HA -0.216 4.334 4.550 -0.000 0.000 0.285 103 Y C 1.986 177.928 175.900 0.071 0.000 1.166 103 Y CA 1.800 59.930 58.100 0.051 0.000 1.181 103 Y CB 0.013 38.494 38.460 0.036 0.000 0.976 103 Y HN 0.191 nan 8.280 nan 0.000 0.520 104 L N -1.983 119.240 121.223 -0.001 0.000 2.638 104 L HA 0.243 4.583 4.340 0.000 0.000 0.232 104 L C 2.321 179.188 176.870 -0.004 0.000 1.099 104 L CA 0.557 55.361 54.840 -0.061 0.000 0.883 104 L CB -0.100 41.977 42.059 0.031 0.000 1.136 104 L HN 0.207 nan 8.230 nan 0.000 0.492 105 G N -0.374 108.445 108.800 0.032 0.000 2.539 105 G HA2 0.058 4.018 3.960 0.000 0.000 0.215 105 G HA3 0.058 4.018 3.960 0.000 0.000 0.215 105 G C 0.887 175.817 174.900 0.050 0.000 1.141 105 G CA 0.066 45.192 45.100 0.043 0.000 0.806 105 G HN -0.060 nan 8.290 nan 0.000 0.533 106 M N 0.421 120.055 119.600 0.056 0.000 2.494 106 M HA 0.405 4.885 4.480 0.000 0.000 0.300 106 M C -2.479 173.883 176.300 0.104 0.000 1.189 106 M CA -2.302 53.049 55.300 0.085 0.000 0.982 106 M CB 1.095 33.755 32.600 0.099 0.000 1.534 106 M HN -0.205 nan 8.290 nan 0.000 0.488 107 P HA 0.127 nan 4.420 nan 0.000 0.277 107 P C 0.317 177.781 177.300 0.274 0.000 1.240 107 P CA -0.226 63.008 63.100 0.223 0.000 0.798 107 P CB 0.505 32.386 31.700 0.301 0.000 0.979 108 Y N 1.734 122.093 120.300 0.098 0.000 2.002 108 Y HA -0.340 4.210 4.550 0.000 0.000 0.268 108 Y C 1.815 177.848 175.900 0.221 0.000 1.177 108 Y CA 1.814 59.961 58.100 0.077 0.000 1.111 108 Y CB -1.069 37.349 38.460 -0.071 0.000 0.952 108 Y HN 0.362 nan 8.280 nan 0.000 0.491 109 Y N -0.029 120.488 120.300 0.362 0.000 2.509 109 Y HA -0.046 4.504 4.550 0.000 0.000 0.293 109 Y C 2.508 178.721 175.900 0.522 0.000 1.133 109 Y CA 0.333 58.570 58.100 0.228 0.000 1.283 109 Y CB -0.439 37.952 38.460 -0.116 0.000 1.001 109 Y HN 0.326 nan 8.280 nan 0.000 0.555 110 G N 0.018 109.210 108.800 0.654 0.000 2.408 110 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 110 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 110 G C 1.693 176.809 174.900 0.359 0.000 1.150 110 G CA 0.440 45.838 45.100 0.497 0.000 0.776 110 G HN 0.295 nan 8.290 nan 0.000 0.542 111 R N -0.980 119.709 120.500 0.315 0.000 2.090 111 R HA -0.038 4.302 4.340 0.000 0.000 0.228 111 R C 2.350 178.811 176.300 0.268 0.000 1.110 111 R CA 1.043 57.278 56.100 0.224 0.000 0.973 111 R CB -0.310 30.073 30.300 0.139 0.000 0.869 111 R HN 0.446 nan 8.270 nan 0.000 0.440 112 W N 0.938 122.309 121.300 0.118 0.000 2.335 112 W HA -0.172 4.488 4.660 -0.000 0.000 0.311 112 W C 2.061 178.752 176.519 0.286 0.000 1.213 112 W CA 0.776 58.231 57.345 0.185 0.000 1.274 112 W CB -0.707 28.918 29.460 0.275 0.000 1.148 112 W HN 0.072 nan 8.180 nan 0.000 0.498 113 L N -0.028 121.545 121.223 0.583 0.000 2.027 113 L HA -0.118 4.222 4.340 0.000 0.000 0.206 113 L C 2.125 179.157 176.870 0.270 0.000 1.074 113 L CA 1.847 56.939 54.840 0.420 0.000 0.745 113 L CB -1.195 41.104 42.059 0.400 0.000 0.898 113 L HN -0.013 nan 8.230 nan 0.000 0.433 114 L N -0.979 120.382 121.223 0.229 0.000 2.079 114 L HA -0.225 4.115 4.340 0.000 0.000 0.210 114 L C 2.251 179.217 176.870 0.160 0.000 1.081 114 L CA 1.802 56.735 54.840 0.155 0.000 0.752 114 L CB -0.918 41.221 42.059 0.132 0.000 0.896 114 L HN 0.302 nan 8.230 nan 0.000 0.433 115 T N -0.554 114.124 114.554 0.206 0.000 2.951 115 T HA -0.047 4.304 4.350 0.000 0.000 0.268 115 T C 1.968 176.839 174.700 0.286 0.000 1.073 115 T CA 0.978 63.219 62.100 0.235 0.000 1.134 115 T CB -0.076 68.922 68.868 0.217 0.000 0.884 115 T HN 0.428 nan 8.240 nan 0.000 0.479 116 A N 1.496 124.488 122.820 0.287 0.000 1.898 116 A HA 0.251 4.571 4.320 0.000 0.000 0.216 116 A C 2.626 180.209 177.584 -0.002 0.000 1.181 116 A CA 1.571 53.688 52.037 0.133 0.000 0.620 116 A CB -0.990 18.140 19.000 0.218 0.000 0.819 116 A HN 0.484 nan 8.150 nan 0.000 0.442 117 A N -0.274 122.584 122.820 0.064 0.000 1.898 117 A HA -0.125 4.195 4.320 0.000 0.000 0.216 117 A C 2.174 179.766 177.584 0.013 0.000 1.181 117 A CA 1.999 54.054 52.037 0.031 0.000 0.620 117 A CB -0.421 18.611 19.000 0.053 0.000 0.819 117 A HN 0.442 nan 8.150 nan 0.000 0.442 118 R N -0.337 120.189 120.500 0.043 0.000 2.081 118 R HA -0.094 4.246 4.340 0.000 0.000 0.235 118 R C 1.778 178.086 176.300 0.013 0.000 1.131 118 R CA 1.741 57.865 56.100 0.042 0.000 0.960 118 R CB -0.752 29.599 30.300 0.084 0.000 0.856 118 R HN 0.458 nan 8.270 nan 0.000 0.436 119 I N 0.191 120.741 120.570 -0.034 0.000 2.394 119 I HA -0.162 4.008 4.170 0.000 0.000 0.251 119 I C 1.591 177.676 176.117 -0.053 0.000 1.136 119 I CA 1.263 62.507 61.300 -0.093 0.000 1.425 119 I CB -0.062 37.665 38.000 -0.454 0.000 1.079 119 I HN 0.218 nan 8.210 nan 0.000 0.425 120 L N -1.058 120.130 121.223 -0.058 0.000 2.083 120 L HA -0.194 4.146 4.340 0.000 0.000 0.209 120 L C 2.444 179.334 176.870 0.034 0.000 1.083 120 L CA 1.056 55.924 54.840 0.047 0.000 0.752 120 L CB -0.789 41.270 42.059 0.000 0.000 0.899 120 L HN 0.109 nan 8.230 nan 0.000 0.433 121 V N -0.738 119.167 119.914 -0.015 0.000 2.346 121 V HA -0.193 3.927 4.120 0.000 0.000 0.244 121 V C 2.049 178.105 176.094 -0.064 0.000 1.037 121 V CA 1.511 63.785 62.300 -0.044 0.000 1.029 121 V CB -0.412 31.383 31.823 -0.046 0.000 0.663 121 V HN 0.364 nan 8.190 nan 0.000 0.454 122 D N 0.352 120.725 120.400 -0.045 0.000 2.178 122 D HA -0.130 4.510 4.640 0.000 0.000 0.201 122 D C 1.927 178.164 176.300 -0.105 0.000 0.980 122 D CA 1.170 55.139 54.000 -0.052 0.000 0.842 122 D CB -0.092 40.702 40.800 -0.010 0.000 0.948 122 D HN 0.386 nan 8.370 nan 0.000 0.472 123 K N 0.310 120.617 120.400 -0.155 0.000 2.437 123 K HA 0.092 4.413 4.320 0.000 0.000 0.198 123 K C 0.018 176.248 176.600 -0.617 0.000 1.024 123 K CA -0.042 56.031 56.287 -0.356 0.000 1.148 123 K CB 0.395 32.694 32.500 -0.334 0.000 0.860 123 K HN 0.056 nan 8.250 nan 0.000 0.515 124 Q N -1.191 118.398 119.800 -0.351 0.000 2.481 124 Q HA -0.222 4.118 4.340 0.000 0.000 0.272 124 Q C 0.137 175.961 176.000 -0.294 0.000 1.157 124 Q CA 0.393 56.026 55.803 -0.283 0.000 0.935 124 Q CB -1.603 26.990 28.738 -0.242 0.000 1.338 124 Q HN 0.299 nan 8.270 nan 0.000 0.494 125 F N -0.531 119.379 119.950 -0.067 0.000 2.367 125 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 125 F C 1.427 177.189 175.800 -0.064 0.000 1.094 125 F CA 0.962 58.921 58.000 -0.069 0.000 1.409 125 F CB 0.515 39.461 39.000 -0.090 0.000 1.064 125 F HN 0.169 nan 8.300 nan 0.000 0.528 126 V N -3.115 116.844 119.914 0.075 0.000 3.049 126 V HA 0.663 4.783 4.120 0.000 0.000 0.309 126 V C -0.181 175.895 176.094 -0.030 0.000 1.148 126 V CA -0.830 61.481 62.300 0.020 0.000 0.990 126 V CB 1.212 33.044 31.823 0.015 0.000 1.039 126 V HN 0.051 nan 8.190 nan 0.000 0.430 127 T N 0.982 115.509 114.554 -0.044 0.000 2.874 127 T HA 0.446 4.796 4.350 0.000 0.000 0.281 127 T C 0.891 175.526 174.700 -0.108 0.000 0.994 127 T CA 0.130 62.188 62.100 -0.071 0.000 1.015 127 T CB 1.427 70.258 68.868 -0.062 0.000 1.028 127 T HN 1.056 nan 8.240 nan 0.000 0.523 128 L N 1.541 122.670 121.223 -0.157 0.000 2.131 128 L HA 0.014 4.354 4.340 0.000 0.000 0.210 128 L C 2.566 179.200 176.870 -0.394 0.000 1.092 128 L CA 2.004 56.667 54.840 -0.295 0.000 0.759 128 L CB -1.444 40.415 42.059 -0.333 0.000 0.903 128 L HN 0.967 nan 8.230 nan 0.000 0.435 129 T N -0.589 113.833 114.554 -0.220 0.000 2.746 129 T HA -0.195 4.155 4.350 0.000 0.000 0.267 129 T C 1.691 176.362 174.700 -0.049 0.000 1.039 129 T CA 1.770 63.804 62.100 -0.110 0.000 1.142 129 T CB -0.207 68.635 68.868 -0.042 0.000 0.866 129 T HN 0.481 nan 8.240 nan 0.000 0.444 130 E N 0.359 120.528 120.200 -0.052 0.000 2.110 130 E HA -0.088 4.262 4.350 0.000 0.000 0.193 130 E C 2.110 178.706 176.600 -0.007 0.000 0.988 130 E CA 0.691 57.080 56.400 -0.019 0.000 0.804 130 E CB -0.195 29.494 29.700 -0.018 0.000 0.745 130 E HN 0.230 nan 8.360 nan 0.000 0.458 131 L N 0.520 121.722 121.223 -0.036 0.000 2.027 131 L HA -0.155 4.185 4.340 0.000 0.000 0.206 131 L C 1.941 178.865 176.870 0.091 0.000 1.074 131 L CA 1.951 56.793 54.840 0.003 0.000 0.745 131 L CB -0.539 41.502 42.059 -0.030 0.000 0.898 131 L HN 0.162 nan 8.230 nan 0.000 0.433 132 H N -0.818 118.249 119.070 -0.004 0.000 2.319 132 H HA -0.144 4.412 4.556 0.000 0.000 0.299 132 H C 1.841 177.165 175.328 -0.006 0.000 1.092 132 H CA 1.156 57.200 56.048 -0.006 0.000 1.302 132 H CB 0.086 29.845 29.762 -0.006 0.000 1.373 132 H HN 0.412 nan 8.280 nan 0.000 0.497 133 N N 0.785 119.562 118.700 0.127 0.000 2.120 133 N HA -0.137 4.603 4.740 0.000 0.000 0.188 133 N C 1.888 177.424 175.510 0.043 0.000 1.024 133 N CA 0.961 54.050 53.050 0.064 0.000 0.852 133 N CB -0.198 38.314 38.487 0.041 0.000 1.003 133 N HN 0.204 nan 8.380 nan 0.000 0.424 134 K N 1.297 121.722 120.400 0.041 0.000 2.097 134 K HA 0.087 4.407 4.320 0.000 0.000 0.206 134 K C 1.855 178.470 176.600 0.025 0.000 1.049 134 K CA 0.793 57.097 56.287 0.028 0.000 0.933 134 K CB -0.379 32.136 32.500 0.024 0.000 0.717 134 K HN 0.165 nan 8.250 nan 0.000 0.442 135 I N -0.274 120.316 120.570 0.034 0.000 2.252 135 I HA -0.247 3.923 4.170 0.000 0.000 0.245 135 I C 2.005 178.123 176.117 0.002 0.000 1.102 135 I CA 0.796 62.104 61.300 0.014 0.000 1.385 135 I CB -0.185 37.826 38.000 0.019 0.000 1.064 135 I HN -0.063 nan 8.210 nan 0.000 0.414 136 V N 0.674 120.593 119.914 0.008 0.000 2.295 136 V HA -0.284 3.836 4.120 0.000 0.000 0.246 136 V C 2.608 178.703 176.094 0.002 0.000 1.049 136 V CA 2.002 64.302 62.300 -0.001 0.000 1.024 136 V CB -0.630 31.196 31.823 0.004 0.000 0.648 136 V HN 0.481 nan 8.190 nan 0.000 0.447 137 E N -0.323 119.882 120.200 0.008 0.000 2.077 137 E HA -0.222 4.128 4.350 0.000 0.000 0.193 137 E C 2.250 178.854 176.600 0.007 0.000 0.989 137 E CA 1.402 57.807 56.400 0.008 0.000 0.800 137 E CB -0.137 29.570 29.700 0.012 0.000 0.746 137 E HN 0.379 nan 8.360 nan 0.000 0.452 138 M N 0.196 119.800 119.600 0.006 0.000 2.117 138 M HA -0.128 4.352 4.480 0.000 0.000 0.262 138 M C 2.309 178.607 176.300 -0.002 0.000 1.065 138 M CA 1.348 56.651 55.300 0.005 0.000 1.114 138 M CB -0.832 31.768 32.600 0.001 0.000 1.361 138 M HN 0.068 nan 8.290 nan 0.000 0.408 139 R N -0.082 120.411 120.500 -0.010 0.000 2.092 139 R HA -0.124 4.216 4.340 0.000 0.000 0.231 139 R C 2.055 178.351 176.300 -0.008 0.000 1.119 139 R CA 1.187 57.278 56.100 -0.016 0.000 0.970 139 R CB -0.200 30.087 30.300 -0.022 0.000 0.864 139 R HN 0.524 nan 8.270 nan 0.000 0.440 140 E N 0.088 120.286 120.200 -0.004 0.000 2.106 140 E HA -0.158 4.192 4.350 0.000 0.000 0.192 140 E C 2.043 178.645 176.600 0.004 0.000 0.984 140 E CA 0.574 56.974 56.400 -0.000 0.000 0.806 140 E CB -0.002 29.699 29.700 0.001 0.000 0.750 140 E HN 0.211 nan 8.360 nan 0.000 0.458 141 R N 0.750 121.254 120.500 0.007 0.000 2.073 141 R HA -0.142 4.198 4.340 0.000 0.000 0.234 141 R C 2.283 178.591 176.300 0.014 0.000 1.134 141 R CA 1.191 57.299 56.100 0.013 0.000 0.952 141 R CB -0.172 30.139 30.300 0.018 0.000 0.850 141 R HN 0.033 nan 8.270 nan 0.000 0.433 142 V N 0.846 120.767 119.914 0.012 0.000 2.295 142 V HA -0.235 3.885 4.120 0.000 0.000 0.246 142 V C 2.426 178.525 176.094 0.009 0.000 1.049 142 V CA 1.996 64.304 62.300 0.013 0.000 1.024 142 V CB -0.706 31.119 31.823 0.004 0.000 0.648 142 V HN 0.541 nan 8.190 nan 0.000 0.447 143 A N 0.435 123.257 122.820 0.003 0.000 2.019 143 A HA -0.184 4.136 4.320 0.000 0.000 0.219 143 A C 2.453 180.040 177.584 0.004 0.000 1.164 143 A CA 2.074 54.112 52.037 0.002 0.000 0.644 143 A CB -0.593 18.406 19.000 -0.002 0.000 0.805 143 A HN 0.701 nan 8.150 nan 0.000 0.449 144 S N -2.088 113.615 115.700 0.006 0.000 2.496 144 S HA 0.345 4.815 4.470 0.000 0.000 0.224 144 S C 1.461 176.066 174.600 0.008 0.000 0.996 144 S CA 1.177 59.381 58.200 0.006 0.000 0.927 144 S CB -0.244 62.959 63.200 0.006 0.000 0.774 144 S HN 1.918 nan 8.310 nan 0.000 0.524 145 G N 0.907 109.713 108.800 0.011 0.000 2.157 145 G HA2 -0.304 3.656 3.960 0.000 0.000 0.239 145 G HA3 -0.304 3.656 3.960 0.000 0.000 0.239 145 G C 0.519 175.428 174.900 0.014 0.000 0.982 145 G CA 0.382 45.490 45.100 0.012 0.000 0.650 145 G HN 0.560 nan 8.290 nan 0.000 0.527 146 Q N 0.096 119.905 119.800 0.015 0.000 2.369 146 Q HA 0.400 4.740 4.340 0.000 0.000 0.206 146 Q C 1.450 177.462 176.000 0.021 0.000 0.963 146 Q CA 1.569 57.381 55.803 0.016 0.000 0.894 146 Q CB -0.124 28.623 28.738 0.015 0.000 0.965 146 Q HN 2.021 nan 8.270 nan 0.000 0.475 147 G N 0.229 109.045 108.800 0.027 0.000 2.699 147 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 147 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 147 G C -1.462 173.469 174.900 0.051 0.000 1.301 147 G CA -0.322 44.800 45.100 0.036 0.000 0.816 147 G HN 0.246 nan 8.290 nan 0.000 0.595 148 L N 2.106 123.376 121.223 0.078 0.000 2.492 148 L HA 0.658 4.998 4.340 0.000 0.000 0.258 148 L C 1.204 178.161 176.870 0.146 0.000 1.028 148 L CA 1.711 56.626 54.840 0.124 0.000 0.900 148 L CB 0.780 42.936 42.059 0.161 0.000 1.191 148 L HN 2.808 nan 8.230 nan 0.000 0.459 149 G N 3.234 112.076 108.800 0.070 0.000 2.632 149 G HA2 -0.377 3.583 3.960 0.000 0.000 0.322 149 G HA3 -0.377 3.583 3.960 0.000 0.000 0.322 149 G C 0.633 175.474 174.900 -0.097 0.000 1.326 149 G CA 0.723 45.813 45.100 -0.017 0.000 0.986 149 G HN 0.893 nan 8.290 nan 0.000 0.541 150 E N 0.051 120.077 120.200 -0.289 0.000 2.502 150 E HA 0.128 4.478 4.350 0.000 0.000 0.194 150 E C 1.728 178.163 176.600 -0.275 0.000 1.062 150 E CA 0.964 57.194 56.400 -0.284 0.000 0.867 150 E CB -0.091 29.421 29.700 -0.314 0.000 0.888 150 E HN 0.760 nan 8.360 nan 0.000 0.510 151 Y N 0.714 121.037 120.300 0.038 0.000 2.365 151 Y HA 0.188 4.738 4.550 -0.000 0.000 0.293 151 Y C 0.851 176.769 175.900 0.031 0.000 1.119 151 Y CA -0.128 57.998 58.100 0.043 0.000 1.203 151 Y CB 0.552 39.041 38.460 0.048 0.000 1.026 151 Y HN 0.061 nan 8.280 nan 0.000 0.549 152 L N 1.708 123.026 121.223 0.159 0.000 2.516 152 L HA 0.502 4.842 4.340 0.000 0.000 0.267 152 L C -2.985 173.919 176.870 0.057 0.000 0.957 152 L CA -2.293 52.605 54.840 0.097 0.000 0.860 152 L CB 1.749 43.866 42.059 0.097 0.000 1.265 152 L HN -0.292 nan 8.230 nan 0.000 0.403 153 P HA 0.359 nan 4.420 nan 0.000 0.277 153 P C -2.712 174.601 177.300 0.023 0.000 1.240 153 P CA -1.473 61.641 63.100 0.022 0.000 0.798 153 P CB -0.011 31.698 31.700 0.015 0.000 0.979 154 P HA 0.001 nan 4.420 nan 0.000 0.266 154 P C -0.959 176.350 177.300 0.014 0.000 1.195 154 P CA 0.149 63.259 63.100 0.016 0.000 0.768 154 P CB 0.472 32.180 31.700 0.012 0.000 0.838 155 K N 0.000 120.408 120.400 0.014 0.000 2.780 155 K HA 0.000 4.320 4.320 0.000 0.000 0.191 155 K CA 0.000 56.294 56.287 0.012 0.000 0.838 155 K CB 0.000 32.507 32.500 0.012 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543