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 2xma_1_B DATA FIRST_RESID 2 DATA SEQUENCE TYVILPLEMK KGRGYVYQLE YHLIWCVKYR HQVLVGEVAD GLKDILRDIA DATA SEQUENCE AQNGLEVITM EVMPDHVHLL LSATPQQAIP DFVKALKGAS ARRMFVAYPQ DATA SEQUENCE LKEKLWGGNL WNPSYCILTV SENTRAQIQK YIESQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.304 174.700 -0.659 0.000 1.109 2 T CA 0.000 61.899 62.100 -0.335 0.000 1.349 2 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 3 Y N 0.669 120.974 120.300 0.008 0.000 2.504 3 Y HA 0.762 5.096 4.550 -0.360 0.000 0.344 3 Y C -0.883 175.023 175.900 0.010 0.000 1.023 3 Y CA -1.094 57.013 58.100 0.011 0.000 1.020 3 Y CB 2.407 40.874 38.460 0.012 0.000 1.282 3 Y HN 0.253 nan 8.280 nan 0.000 0.454 4 V N 4.807 124.813 119.914 0.153 0.000 2.709 4 V HA 0.573 4.477 4.120 -0.360 0.000 0.308 4 V C -1.425 174.719 176.094 0.084 0.000 1.062 4 V CA -0.755 61.599 62.300 0.090 0.000 0.901 4 V CB 1.568 33.419 31.823 0.047 0.000 1.003 4 V HN 0.637 nan 8.190 nan 0.000 0.425 5 I N 7.751 128.355 120.570 0.056 0.000 2.307 5 I HA 0.357 4.311 4.170 -0.360 0.000 0.287 5 I C -0.058 176.067 176.117 0.014 0.000 1.054 5 I CA -0.083 61.239 61.300 0.036 0.000 1.218 5 I CB 1.013 39.028 38.000 0.025 0.000 1.398 5 I HN 0.473 nan 8.210 nan 0.000 0.475 6 L N 8.270 129.496 121.223 0.004 0.000 2.326 6 L HA 0.459 4.582 4.340 -0.360 0.000 0.278 6 L C -1.606 175.242 176.870 -0.037 0.000 1.092 6 L CA -1.503 53.326 54.840 -0.019 0.000 0.810 6 L CB 0.597 42.638 42.059 -0.030 0.000 1.153 6 L HN 0.416 nan 8.230 nan 0.000 0.439 7 P HA 0.353 nan 4.420 nan 0.000 0.281 7 P C -1.356 175.907 177.300 -0.063 0.000 1.249 7 P CA -0.517 62.556 63.100 -0.045 0.000 0.810 7 P CB 2.342 34.021 31.700 -0.035 0.000 1.008 8 L N 1.446 122.629 121.223 -0.067 0.000 2.596 8 L HA 0.294 4.418 4.340 -0.360 0.000 0.265 8 L C -0.453 176.375 176.870 -0.070 0.000 0.962 8 L CA -0.409 54.383 54.840 -0.080 0.000 0.891 8 L CB 1.738 43.731 42.059 -0.109 0.000 1.248 8 L HN 0.611 nan 8.230 nan 0.000 0.410 9 E N 4.822 124.982 120.200 -0.067 0.000 2.289 9 E HA 0.524 4.658 4.350 -0.360 0.000 0.278 9 E C -0.933 175.615 176.600 -0.086 0.000 1.032 9 E CA -0.058 56.301 56.400 -0.069 0.000 0.854 9 E CB 0.976 30.640 29.700 -0.059 0.000 1.046 9 E HN 0.601 nan 8.360 nan 0.000 0.409 10 M N 2.692 122.228 119.600 -0.106 0.000 2.683 10 M HA 0.417 4.681 4.480 -0.360 0.000 0.274 10 M C -1.056 175.109 176.300 -0.225 0.000 1.272 10 M CA -1.057 54.148 55.300 -0.159 0.000 0.833 10 M CB 2.141 34.661 32.600 -0.133 0.000 1.708 10 M HN 0.171 nan 8.290 nan 0.000 0.463 11 K N 0.750 120.895 120.400 -0.426 0.000 2.238 11 K HA 0.688 4.792 4.320 -0.360 0.000 0.239 11 K C -1.319 174.991 176.600 -0.483 0.000 0.987 11 K CA -0.597 55.376 56.287 -0.524 0.000 0.857 11 K CB 1.716 33.681 32.500 -0.892 0.000 1.154 11 K HN 0.357 nan 8.250 nan 0.000 0.439 12 K N -0.237 120.026 120.400 -0.227 0.000 2.426 12 K HA 0.711 4.815 4.320 -0.360 0.000 0.251 12 K C -0.725 175.933 176.600 0.098 0.000 0.941 12 K CA -0.910 55.350 56.287 -0.046 0.000 0.808 12 K CB 2.258 34.727 32.500 -0.051 0.000 1.265 12 K HN 0.746 nan 8.250 nan 0.000 0.432 13 G N 0.453 109.293 108.800 0.066 0.000 3.022 13 G HA2 0.219 3.963 3.960 -0.360 0.000 0.284 13 G HA3 0.219 3.963 3.960 -0.360 0.000 0.284 13 G C 0.078 174.701 174.900 -0.461 0.000 1.375 13 G CA -0.415 44.620 45.100 -0.107 0.000 0.902 13 G HN 0.514 nan 8.290 nan 0.000 0.538 14 R N -0.385 119.791 120.500 -0.541 0.000 2.103 14 R HA 0.003 4.127 4.340 -0.360 0.000 0.234 14 R C 1.757 177.798 176.300 -0.432 0.000 1.132 14 R CA 2.488 58.360 56.100 -0.379 0.000 0.925 14 R CB -0.972 29.199 30.300 -0.216 0.000 0.842 14 R HN 0.655 nan 8.270 nan 0.000 0.430 15 G N -1.251 107.150 108.800 -0.665 0.000 4.222 15 G HA2 0.377 4.121 3.960 -0.360 0.000 0.301 15 G HA3 0.377 4.121 3.960 -0.360 0.000 0.301 15 G C -1.246 173.574 174.900 -0.134 0.000 1.171 15 G CA -0.060 44.877 45.100 -0.273 0.000 0.937 15 G HN 0.387 nan 8.290 nan 0.000 0.557 16 Y N -3.075 117.283 120.300 0.095 0.000 2.573 16 Y HA 0.616 4.952 4.550 -0.357 0.000 0.328 16 Y C -1.205 174.819 175.900 0.207 0.000 1.170 16 Y CA -1.830 56.353 58.100 0.138 0.000 1.078 16 Y CB 0.747 39.286 38.460 0.132 0.000 1.341 16 Y HN -0.062 nan 8.280 nan 0.000 0.459 17 V N 3.712 123.837 119.914 0.351 0.000 2.495 17 V HA 0.746 4.650 4.120 -0.360 0.000 0.298 17 V C -0.982 175.290 176.094 0.296 0.000 1.031 17 V CA -0.799 61.626 62.300 0.208 0.000 0.871 17 V CB 1.154 33.027 31.823 0.083 0.000 0.988 17 V HN 0.909 nan 8.190 nan 0.000 0.432 18 Y N 2.301 122.661 120.300 0.101 0.000 2.689 18 Y HA 0.844 5.178 4.550 -0.360 0.000 0.333 18 Y C -0.952 174.966 175.900 0.030 0.000 1.208 18 Y CA -1.372 56.767 58.100 0.064 0.000 1.055 18 Y CB 1.988 40.490 38.460 0.071 0.000 1.304 18 Y HN 0.464 nan 8.280 nan 0.000 0.455 19 Q N 1.923 121.810 119.800 0.145 0.000 3.025 19 Q HA 0.478 4.602 4.340 -0.360 0.000 0.216 19 Q C -2.590 173.452 176.000 0.069 0.000 0.828 19 Q CA -0.230 55.600 55.803 0.044 0.000 0.806 19 Q CB 0.986 29.705 28.738 -0.032 0.000 1.423 19 Q HN 0.830 nan 8.270 nan 0.000 0.455 20 L N 2.767 124.061 121.223 0.117 0.000 2.318 20 L HA 0.640 4.764 4.340 -0.360 0.000 0.277 20 L C -0.164 176.599 176.870 -0.178 0.000 1.008 20 L CA -0.462 54.342 54.840 -0.059 0.000 0.846 20 L CB 1.657 43.748 42.059 0.054 0.000 1.220 20 L HN 0.475 nan 8.230 nan 0.000 0.423 21 E N 2.630 122.625 120.200 -0.343 0.000 2.238 21 E HA 0.565 4.699 4.350 -0.360 0.000 0.267 21 E C -1.706 174.653 176.600 -0.402 0.000 0.887 21 E CA -0.809 55.450 56.400 -0.235 0.000 0.769 21 E CB 2.662 32.310 29.700 -0.086 0.000 1.187 21 E HN 0.296 nan 8.360 nan 0.000 0.416 22 Y N 0.077 120.437 120.300 0.101 0.000 2.442 22 Y HA 0.229 4.564 4.550 -0.359 0.000 0.344 22 Y C -0.369 175.653 175.900 0.203 0.000 0.976 22 Y CA -0.873 57.325 58.100 0.164 0.000 1.040 22 Y CB 1.623 40.221 38.460 0.230 0.000 1.228 22 Y HN 0.540 nan 8.280 nan 0.000 0.451 23 H N 4.258 123.474 119.070 0.244 0.000 2.640 23 H HA 0.474 4.823 4.556 -0.345 0.000 0.297 23 H C -1.537 173.915 175.328 0.206 0.000 1.073 23 H CA -0.867 55.289 56.048 0.180 0.000 1.305 23 H CB 0.869 30.712 29.762 0.135 0.000 1.404 23 H HN 0.601 nan 8.280 nan 0.000 0.459 24 L N 7.103 128.500 121.223 0.290 0.000 2.322 24 L HA 0.506 4.630 4.340 -0.360 0.000 0.281 24 L C -1.467 175.425 176.870 0.036 0.000 1.014 24 L CA -0.489 54.465 54.840 0.191 0.000 0.815 24 L CB 1.131 43.380 42.059 0.316 0.000 1.247 24 L HN 0.605 nan 8.230 nan 0.000 0.421 25 I N 4.388 124.945 120.570 -0.023 0.000 2.686 25 I HA 0.607 4.561 4.170 -0.360 0.000 0.295 25 I C -1.515 174.618 176.117 0.026 0.000 1.114 25 I CA -0.424 60.743 61.300 -0.222 0.000 1.038 25 I CB 1.932 39.697 38.000 -0.392 0.000 1.238 25 I HN 0.818 nan 8.210 nan 0.000 0.420 26 W N 4.418 125.600 121.300 -0.198 0.000 3.213 26 W HA 0.768 5.199 4.660 -0.382 0.000 0.318 26 W C -1.907 174.543 176.519 -0.114 0.000 1.248 26 W CA -0.883 56.356 57.345 -0.175 0.000 1.187 26 W CB 0.244 29.539 29.460 -0.276 0.000 1.403 26 W HN 0.448 nan 8.180 nan 0.000 0.556 27 C N 1.272 120.698 119.300 0.209 0.000 2.407 27 C HA 0.768 5.011 4.460 -0.360 0.000 0.366 27 C C 0.605 175.873 174.990 0.463 0.000 1.213 27 C CA -0.740 58.412 59.018 0.225 0.000 2.011 27 C CB 1.309 29.119 27.740 0.118 0.000 2.306 27 C HN 0.551 nan 8.230 nan 0.000 0.527 28 V N 1.886 122.049 119.914 0.415 0.000 2.775 28 V HA 0.166 4.069 4.120 -0.360 0.000 0.299 28 V C 0.377 176.552 176.094 0.135 0.000 1.062 28 V CA -0.119 62.414 62.300 0.390 0.000 1.063 28 V CB 0.870 32.833 31.823 0.233 0.000 0.994 28 V HN 0.835 nan 8.190 nan 0.000 0.483 29 K N 3.424 123.824 120.400 -0.000 0.000 2.489 29 K HA 0.008 4.112 4.320 -0.360 0.000 0.278 29 K C -0.048 176.274 176.600 -0.463 0.000 1.000 29 K CA 0.625 56.709 56.287 -0.337 0.000 1.012 29 K CB -0.536 31.676 32.500 -0.480 0.000 0.903 29 K HN 0.606 nan 8.250 nan 0.000 0.485 30 Y N 1.128 121.294 120.300 -0.223 0.000 4.881 30 Y HA -0.397 3.944 4.550 -0.349 0.000 0.241 30 Y C 0.736 176.418 175.900 -0.363 0.000 0.985 30 Y CA 0.894 58.758 58.100 -0.393 0.000 1.976 30 Y CB -1.660 36.328 38.460 -0.786 0.000 1.528 30 Y HN 0.859 nan 8.280 nan 0.000 0.581 31 R N 0.401 120.838 120.500 -0.106 0.000 3.641 31 R HA -0.201 3.923 4.340 -0.360 0.000 0.286 31 R C -0.629 175.725 176.300 0.090 0.000 1.153 31 R CA 0.743 56.852 56.100 0.015 0.000 0.775 31 R CB -1.356 28.963 30.300 0.032 0.000 1.215 31 R HN 0.497 nan 8.270 nan 0.000 0.474 32 H N 1.124 120.281 119.070 0.145 0.000 2.764 32 H HA 0.052 4.395 4.556 -0.355 0.000 0.341 32 H C 0.412 175.799 175.328 0.098 0.000 1.072 32 H CA 0.189 56.311 56.048 0.122 0.000 1.444 32 H CB 0.651 30.492 29.762 0.132 0.000 1.458 32 H HN 0.277 nan 8.280 nan 0.000 0.572 33 Q N 2.834 122.763 119.800 0.214 0.000 2.844 33 Q HA 0.136 4.260 4.340 -0.360 0.000 0.235 33 Q C 0.895 176.948 176.000 0.088 0.000 1.336 33 Q CA -0.283 55.598 55.803 0.129 0.000 1.026 33 Q CB 0.382 29.181 28.738 0.101 0.000 1.513 33 Q HN 0.522 nan 8.270 nan 0.000 0.577 34 V N -1.468 118.495 119.914 0.082 0.000 3.645 34 V HA 0.171 4.075 4.120 -0.360 0.000 0.275 34 V C 0.626 176.707 176.094 -0.021 0.000 1.356 34 V CA 0.004 62.321 62.300 0.029 0.000 1.051 34 V CB 0.011 31.852 31.823 0.030 0.000 0.828 34 V HN 0.468 nan 8.190 nan 0.000 0.441 35 L N 4.127 125.348 121.223 -0.003 0.000 2.391 35 L HA 0.487 4.611 4.340 -0.360 0.000 0.249 35 L C -0.160 176.683 176.870 -0.046 0.000 1.308 35 L CA -0.139 54.682 54.840 -0.033 0.000 1.209 35 L CB 0.093 42.160 42.059 0.014 0.000 1.401 35 L HN 0.399 nan 8.230 nan 0.000 0.416 36 V N -1.971 117.904 119.914 -0.065 0.000 3.102 36 V HA 0.992 4.896 4.120 -0.360 0.000 0.312 36 V C 0.742 176.794 176.094 -0.070 0.000 1.135 36 V CA -0.051 62.218 62.300 -0.052 0.000 1.022 36 V CB 1.263 33.070 31.823 -0.027 0.000 1.056 36 V HN 0.614 nan 8.190 nan 0.000 0.436 37 G N 2.572 111.343 108.800 -0.047 0.000 2.614 37 G HA2 -0.353 3.391 3.960 -0.360 0.000 0.303 37 G HA3 -0.353 3.391 3.960 -0.360 0.000 0.303 37 G C 0.774 175.640 174.900 -0.057 0.000 1.270 37 G CA 1.443 46.519 45.100 -0.040 0.000 0.988 37 G HN 1.794 nan 8.290 nan 0.000 0.551 38 E N -0.128 120.044 120.200 -0.047 0.000 2.265 38 E HA 0.006 4.140 4.350 -0.360 0.000 0.196 38 E C 2.449 178.933 176.600 -0.194 0.000 0.996 38 E CA 1.726 58.107 56.400 -0.031 0.000 0.832 38 E CB -0.236 29.505 29.700 0.068 0.000 0.756 38 E HN 0.434 nan 8.360 nan 0.000 0.491 39 V N 1.719 121.406 119.914 -0.379 0.000 2.343 39 V HA -0.274 3.630 4.120 -0.360 0.000 0.247 39 V C 2.615 178.480 176.094 -0.381 0.000 1.051 39 V CA 1.892 63.748 62.300 -0.740 0.000 1.036 39 V CB -0.757 30.751 31.823 -0.524 0.000 0.654 39 V HN 0.518 nan 8.190 nan 0.000 0.451 40 A N -0.106 122.601 122.820 -0.188 0.000 1.902 40 A HA -0.235 3.869 4.320 -0.360 0.000 0.217 40 A C 2.015 179.572 177.584 -0.045 0.000 1.181 40 A CA 1.947 53.932 52.037 -0.087 0.000 0.623 40 A CB -0.594 18.369 19.000 -0.063 0.000 0.818 40 A HN 0.546 nan 8.150 nan 0.000 0.443 41 D N -0.255 120.122 120.400 -0.038 0.000 2.117 41 D HA -0.091 4.333 4.640 -0.360 0.000 0.197 41 D C 2.088 178.421 176.300 0.054 0.000 0.987 41 D CA 1.510 55.517 54.000 0.011 0.000 0.829 41 D CB -0.748 40.066 40.800 0.023 0.000 0.961 41 D HN 0.441 nan 8.370 nan 0.000 0.460 42 G N 1.104 109.953 108.800 0.081 0.000 2.422 42 G HA2 -0.221 3.523 3.960 -0.360 0.000 0.218 42 G HA3 -0.221 3.523 3.960 -0.360 0.000 0.218 42 G C 1.624 176.630 174.900 0.176 0.000 1.146 42 G CA 0.498 45.729 45.100 0.218 0.000 0.769 42 G HN 0.214 nan 8.290 nan 0.000 0.547 43 L N 0.791 122.078 121.223 0.107 0.000 2.012 43 L HA 0.007 4.131 4.340 -0.360 0.000 0.210 43 L C 2.710 179.659 176.870 0.131 0.000 1.073 43 L CA 1.985 56.911 54.840 0.143 0.000 0.748 43 L CB -0.575 41.566 42.059 0.136 0.000 0.891 43 L HN 0.155 nan 8.230 nan 0.000 0.431 44 K N -0.592 119.858 120.400 0.084 0.000 2.063 44 K HA -0.180 3.924 4.320 -0.360 0.000 0.208 44 K C 1.797 178.441 176.600 0.073 0.000 1.048 44 K CA 1.566 57.892 56.287 0.065 0.000 0.928 44 K CB -0.347 32.174 32.500 0.035 0.000 0.713 44 K HN 0.407 nan 8.250 nan 0.000 0.442 45 D N 0.996 121.444 120.400 0.080 0.000 2.097 45 D HA -0.113 4.311 4.640 -0.360 0.000 0.195 45 D C 1.957 178.306 176.300 0.082 0.000 0.989 45 D CA 1.022 55.067 54.000 0.074 0.000 0.827 45 D CB -0.187 40.660 40.800 0.079 0.000 0.966 45 D HN 0.175 nan 8.370 nan 0.000 0.456 46 I N 0.597 121.232 120.570 0.108 0.000 2.179 46 I HA -0.238 3.716 4.170 -0.360 0.000 0.242 46 I C 2.471 178.654 176.117 0.110 0.000 1.088 46 I CA 0.710 62.078 61.300 0.113 0.000 1.357 46 I CB -0.214 37.874 38.000 0.146 0.000 1.051 46 I HN -0.026 nan 8.210 nan 0.000 0.409 47 L N 0.213 121.513 121.223 0.128 0.000 2.046 47 L HA -0.197 3.927 4.340 -0.360 0.000 0.208 47 L C 2.792 179.712 176.870 0.083 0.000 1.077 47 L CA 1.444 56.361 54.840 0.127 0.000 0.747 47 L CB -0.542 41.612 42.059 0.157 0.000 0.896 47 L HN 0.166 nan 8.230 nan 0.000 0.432 48 R N -0.275 120.265 120.500 0.066 0.000 2.096 48 R HA -0.192 3.931 4.340 -0.360 0.000 0.235 48 R C 1.901 178.225 176.300 0.039 0.000 1.127 48 R CA 1.709 57.835 56.100 0.044 0.000 0.968 48 R CB -0.363 29.959 30.300 0.037 0.000 0.861 48 R HN 0.331 nan 8.270 nan 0.000 0.440 49 D N 0.568 120.996 120.400 0.046 0.000 2.097 49 D HA -0.101 4.323 4.640 -0.360 0.000 0.197 49 D C 1.732 178.054 176.300 0.035 0.000 0.984 49 D CA 1.066 55.090 54.000 0.039 0.000 0.826 49 D CB 0.077 40.904 40.800 0.044 0.000 0.973 49 D HN 0.107 nan 8.370 nan 0.000 0.460 50 I N 0.457 121.053 120.570 0.044 0.000 2.226 50 I HA -0.225 3.729 4.170 -0.360 0.000 0.245 50 I C 2.494 178.624 176.117 0.021 0.000 1.100 50 I CA 1.014 62.335 61.300 0.035 0.000 1.374 50 I CB -0.379 37.648 38.000 0.044 0.000 1.057 50 I HN 0.038 nan 8.210 nan 0.000 0.413 51 A N 0.922 123.754 122.820 0.020 0.000 1.883 51 A HA -0.201 3.903 4.320 -0.360 0.000 0.217 51 A C 2.568 180.150 177.584 -0.004 0.000 1.186 51 A CA 2.075 54.111 52.037 -0.003 0.000 0.624 51 A CB -0.933 18.067 19.000 -0.000 0.000 0.822 51 A HN 0.434 nan 8.150 nan 0.000 0.444 52 A N -0.795 122.031 122.820 0.008 0.000 1.902 52 A HA -0.219 3.885 4.320 -0.360 0.000 0.217 52 A C 2.107 179.697 177.584 0.010 0.000 1.181 52 A CA 1.674 53.716 52.037 0.009 0.000 0.623 52 A CB -0.631 18.377 19.000 0.015 0.000 0.818 52 A HN 0.655 nan 8.150 nan 0.000 0.443 53 Q N -0.402 119.406 119.800 0.013 0.000 2.170 53 Q HA -0.096 4.028 4.340 -0.360 0.000 0.203 53 Q C 0.939 176.946 176.000 0.010 0.000 0.976 53 Q CA 1.260 57.071 55.803 0.013 0.000 0.858 53 Q CB -0.128 28.620 28.738 0.016 0.000 0.907 53 Q HN 0.647 nan 8.270 nan 0.000 0.433 54 N N -0.772 117.931 118.700 0.006 0.000 2.230 54 N HA 0.066 4.590 4.740 -0.360 0.000 0.202 54 N C 0.201 175.709 175.510 -0.004 0.000 1.119 54 N CA 0.681 53.733 53.050 0.003 0.000 0.851 54 N CB 1.319 39.809 38.487 0.004 0.000 0.990 54 N HN 0.281 nan 8.380 nan 0.000 0.497 55 G N 1.591 110.389 108.800 -0.002 0.000 2.295 55 G HA2 -0.259 3.485 3.960 -0.360 0.000 0.287 55 G HA3 -0.259 3.485 3.960 -0.360 0.000 0.287 55 G C -0.285 174.603 174.900 -0.020 0.000 1.055 55 G CA 0.067 45.167 45.100 0.000 0.000 0.922 55 G HN 0.251 nan 8.290 nan 0.000 0.503 56 L N -0.161 121.035 121.223 -0.045 0.000 2.313 56 L HA 0.511 4.635 4.340 -0.360 0.000 0.283 56 L C 0.527 177.365 176.870 -0.052 0.000 1.013 56 L CA -0.776 54.009 54.840 -0.092 0.000 0.816 56 L CB 1.869 43.822 42.059 -0.176 0.000 1.236 56 L HN 0.326 nan 8.230 nan 0.000 0.419 57 E N 2.693 122.872 120.200 -0.036 0.000 2.229 57 E HA 0.286 4.420 4.350 -0.360 0.000 0.283 57 E C -1.128 175.462 176.600 -0.017 0.000 1.030 57 E CA -0.646 55.746 56.400 -0.014 0.000 0.836 57 E CB 1.461 31.164 29.700 0.004 0.000 1.068 57 E HN 0.304 nan 8.360 nan 0.000 0.401 58 V N 7.336 127.244 119.914 -0.009 0.000 2.408 58 V HA 0.035 3.939 4.120 -0.360 0.000 0.267 58 V C 1.086 177.178 176.094 -0.002 0.000 1.047 58 V CA -0.322 61.977 62.300 -0.002 0.000 0.937 58 V CB 0.889 32.715 31.823 0.005 0.000 0.999 58 V HN 0.774 nan 8.190 nan 0.000 0.472 59 I N 3.072 123.641 120.570 -0.002 0.000 2.556 59 I HA 0.122 4.076 4.170 -0.360 0.000 0.251 59 I C 0.959 177.066 176.117 -0.016 0.000 1.105 59 I CA 1.107 62.402 61.300 -0.010 0.000 1.436 59 I CB -0.326 37.667 38.000 -0.012 0.000 1.139 59 I HN 0.546 nan 8.210 nan 0.000 0.438 60 T N 2.166 116.711 114.554 -0.015 0.000 2.916 60 T HA 0.616 4.750 4.350 -0.360 0.000 0.305 60 T C -0.693 174.001 174.700 -0.011 0.000 1.119 60 T CA -0.398 61.687 62.100 -0.025 0.000 1.008 60 T CB 2.875 71.710 68.868 -0.054 0.000 1.129 60 T HN 0.086 nan 8.240 nan 0.000 0.480 61 M N 2.594 122.183 119.600 -0.019 0.000 2.255 61 M HA 0.478 4.742 4.480 -0.360 0.000 0.275 61 M C -2.058 174.221 176.300 -0.034 0.000 1.050 61 M CA -0.385 54.904 55.300 -0.018 0.000 0.978 61 M CB 1.572 34.166 32.600 -0.010 0.000 1.761 61 M HN 0.357 nan 8.290 nan 0.000 0.479 62 E N 3.843 124.019 120.200 -0.039 0.000 2.246 62 E HA 0.501 4.634 4.350 -0.360 0.000 0.266 62 E C -1.443 175.101 176.600 -0.092 0.000 0.880 62 E CA -0.566 55.798 56.400 -0.062 0.000 0.762 62 E CB 2.872 32.523 29.700 -0.081 0.000 1.180 62 E HN 0.540 nan 8.360 nan 0.000 0.416 63 V N 4.250 124.101 119.914 -0.105 0.000 2.347 63 V HA 0.347 4.251 4.120 -0.360 0.000 0.280 63 V C -0.110 175.890 176.094 -0.157 0.000 1.021 63 V CA -0.558 61.658 62.300 -0.139 0.000 0.847 63 V CB 1.032 32.807 31.823 -0.079 0.000 0.990 63 V HN 0.608 nan 8.190 nan 0.000 0.444 64 M N 7.605 127.044 119.600 -0.268 0.000 2.573 64 M HA 0.487 4.751 4.480 -0.360 0.000 0.309 64 M C -1.284 174.933 176.300 -0.138 0.000 1.202 64 M CA -2.306 52.842 55.300 -0.253 0.000 0.975 64 M CB 1.128 33.424 32.600 -0.507 0.000 1.600 64 M HN 0.218 nan 8.290 nan 0.000 0.479 65 P HA -0.192 nan 4.420 nan 0.000 0.216 65 P C -0.056 177.283 177.300 0.065 0.000 1.150 65 P CA 1.794 64.902 63.100 0.013 0.000 0.843 65 P CB -0.011 31.710 31.700 0.034 0.000 0.787 66 D N -2.660 117.808 120.400 0.112 0.000 2.469 66 D HA 0.018 4.442 4.640 -0.360 0.000 0.215 66 D C 0.831 177.284 176.300 0.254 0.000 1.154 66 D CA -0.220 53.895 54.000 0.191 0.000 0.832 66 D CB -0.475 40.444 40.800 0.197 0.000 1.008 66 D HN 0.356 nan 8.370 nan 0.000 0.506 67 H N -2.319 116.757 119.070 0.011 0.000 2.967 67 H HA 0.609 4.949 4.556 -0.359 0.000 0.318 67 H C -1.906 173.266 175.328 -0.261 0.000 1.375 67 H CA -0.908 55.065 56.048 -0.126 0.000 1.132 67 H CB 0.767 30.442 29.762 -0.146 0.000 1.848 67 H HN -0.186 nan 8.280 nan 0.000 0.524 68 V N 1.491 121.055 119.914 -0.584 0.000 2.735 68 V HA 0.331 4.235 4.120 -0.360 0.000 0.310 68 V C -0.500 175.190 176.094 -0.674 0.000 1.061 68 V CA -0.667 61.188 62.300 -0.740 0.000 0.913 68 V CB 1.925 32.965 31.823 -1.305 0.000 1.005 68 V HN 0.760 nan 8.190 nan 0.000 0.428 69 H N 4.724 123.600 119.070 -0.324 0.000 2.547 69 H HA 0.655 5.001 4.556 -0.350 0.000 0.342 69 H C -1.182 174.095 175.328 -0.086 0.000 1.048 69 H CA -0.405 55.592 56.048 -0.085 0.000 1.204 69 H CB 2.286 32.082 29.762 0.056 0.000 1.493 69 H HN 0.371 nan 8.280 nan 0.000 0.511 70 L N 3.852 125.146 121.223 0.118 0.000 2.401 70 L HA 0.401 4.525 4.340 -0.360 0.000 0.266 70 L C -0.771 176.216 176.870 0.195 0.000 0.991 70 L CA -0.702 54.201 54.840 0.106 0.000 0.818 70 L CB 3.125 45.241 42.059 0.095 0.000 1.321 70 L HN 0.348 nan 8.230 nan 0.000 0.413 71 L N 4.564 125.848 121.223 0.103 0.000 2.342 71 L HA 0.589 4.713 4.340 -0.360 0.000 0.276 71 L C -1.258 175.653 176.870 0.069 0.000 0.997 71 L CA -0.398 54.496 54.840 0.090 0.000 0.838 71 L CB 1.418 43.476 42.059 -0.003 0.000 1.224 71 L HN 0.545 nan 8.230 nan 0.000 0.416 72 L N 2.846 124.128 121.223 0.099 0.000 2.333 72 L HA 0.557 4.681 4.340 -0.360 0.000 0.269 72 L C -0.121 176.789 176.870 0.066 0.000 1.010 72 L CA -0.504 54.358 54.840 0.037 0.000 0.818 72 L CB 2.111 44.131 42.059 -0.064 0.000 1.306 72 L HN 0.449 nan 8.230 nan 0.000 0.430 73 S N 0.530 116.243 115.700 0.022 0.000 2.482 73 S HA 0.909 5.163 4.470 -0.360 0.000 0.303 73 S C -0.751 173.879 174.600 0.050 0.000 1.091 73 S CA -0.218 58.013 58.200 0.052 0.000 1.057 73 S CB 1.553 64.776 63.200 0.038 0.000 1.031 73 S HN 0.762 nan 8.310 nan 0.000 0.485 74 A N 2.327 125.224 122.820 0.130 0.000 2.583 74 A HA 0.859 4.963 4.320 -0.360 0.000 0.289 74 A C -0.071 177.582 177.584 0.115 0.000 1.151 74 A CA -0.570 51.523 52.037 0.094 0.000 0.695 74 A CB 0.930 19.959 19.000 0.048 0.000 1.290 74 A HN 0.946 nan 8.150 nan 0.000 0.419 75 T N -1.982 112.551 114.554 -0.035 0.000 2.927 75 T HA 0.575 4.709 4.350 -0.360 0.000 0.281 75 T C -2.182 172.282 174.700 -0.393 0.000 0.998 75 T CA -1.546 60.321 62.100 -0.389 0.000 1.019 75 T CB 1.150 69.859 68.868 -0.265 0.000 1.061 75 T HN 0.188 nan 8.240 nan 0.000 0.518 76 P HA -0.034 nan 4.420 nan 0.000 0.220 76 P C 1.185 178.312 177.300 -0.289 0.000 1.148 76 P CA 0.877 63.711 63.100 -0.443 0.000 0.803 76 P CB 0.027 31.328 31.700 -0.665 0.000 0.782 77 Q N -1.135 118.481 119.800 -0.306 0.000 2.432 77 Q HA 0.004 4.128 4.340 -0.360 0.000 0.205 77 Q C 0.596 176.551 176.000 -0.075 0.000 0.945 77 Q CA 0.671 56.371 55.803 -0.172 0.000 0.924 77 Q CB -0.486 28.161 28.738 -0.152 0.000 1.016 77 Q HN 0.427 nan 8.270 nan 0.000 0.503 78 Q N 0.672 120.453 119.800 -0.032 0.000 2.423 78 Q HA 0.457 4.581 4.340 -0.360 0.000 0.235 78 Q C -0.792 175.272 176.000 0.107 0.000 1.100 78 Q CA -0.473 55.374 55.803 0.074 0.000 0.908 78 Q CB 0.927 29.734 28.738 0.116 0.000 1.312 78 Q HN 0.213 nan 8.270 nan 0.000 0.497 79 A N 2.923 125.732 122.820 -0.018 0.000 2.477 79 A HA 0.098 4.202 4.320 -0.360 0.000 0.246 79 A C 0.983 178.287 177.584 -0.467 0.000 1.078 79 A CA -0.213 51.730 52.037 -0.157 0.000 0.770 79 A CB 0.214 19.129 19.000 -0.142 0.000 1.011 79 A HN 0.943 nan 8.150 nan 0.000 0.494 80 I N 2.530 122.693 120.570 -0.678 0.000 2.118 80 I HA -0.197 3.756 4.170 -0.360 0.000 0.241 80 I C -0.571 174.885 176.117 -1.102 0.000 1.070 80 I CA 1.839 62.364 61.300 -1.293 0.000 1.327 80 I CB -1.094 36.483 38.000 -0.705 0.000 1.034 80 I HN 0.502 nan 8.210 nan 0.000 0.405 81 P HA -0.141 nan 4.420 nan 0.000 0.216 81 P C 0.935 177.985 177.300 -0.416 0.000 1.150 81 P CA 1.437 64.273 63.100 -0.441 0.000 0.837 81 P CB -0.046 31.520 31.700 -0.223 0.000 0.786 82 D N -0.804 119.383 120.400 -0.354 0.000 2.097 82 D HA -0.147 4.277 4.640 -0.360 0.000 0.195 82 D C 1.698 177.899 176.300 -0.164 0.000 0.989 82 D CA 1.196 55.070 54.000 -0.210 0.000 0.827 82 D CB -0.889 39.838 40.800 -0.121 0.000 0.966 82 D HN 0.295 nan 8.370 nan 0.000 0.456 83 F N 0.087 119.916 119.950 -0.203 0.000 2.456 83 F HA 0.047 4.364 4.527 -0.350 0.000 0.298 83 F C 1.946 177.586 175.800 -0.267 0.000 1.104 83 F CA 0.209 58.089 58.000 -0.200 0.000 1.435 83 F CB -1.004 37.895 39.000 -0.169 0.000 1.078 83 F HN -0.209 nan 8.300 nan 0.000 0.546 84 V N 1.260 120.967 119.914 -0.345 0.000 2.379 84 V HA -0.222 3.681 4.120 -0.360 0.000 0.245 84 V C 2.702 178.538 176.094 -0.430 0.000 1.044 84 V CA 2.085 64.102 62.300 -0.472 0.000 1.036 84 V CB -0.751 30.510 31.823 -0.936 0.000 0.664 84 V HN 0.422 nan 8.190 nan 0.000 0.453 85 K N 0.613 120.809 120.400 -0.339 0.000 2.026 85 K HA -0.189 3.915 4.320 -0.360 0.000 0.208 85 K C 2.222 178.720 176.600 -0.170 0.000 1.048 85 K CA 1.660 57.805 56.287 -0.236 0.000 0.929 85 K CB -0.352 32.046 32.500 -0.170 0.000 0.713 85 K HN 0.395 nan 8.250 nan 0.000 0.439 86 A N 1.470 124.218 122.820 -0.121 0.000 1.908 86 A HA -0.153 3.951 4.320 -0.360 0.000 0.218 86 A C 2.173 179.713 177.584 -0.074 0.000 1.181 86 A CA 1.508 53.508 52.037 -0.062 0.000 0.627 86 A CB -0.611 18.380 19.000 -0.015 0.000 0.818 86 A HN 0.337 nan 8.150 nan 0.000 0.445 87 L N -1.195 119.950 121.223 -0.131 0.000 2.044 87 L HA -0.145 3.979 4.340 -0.360 0.000 0.205 87 L C 2.630 179.325 176.870 -0.291 0.000 1.075 87 L CA 1.687 56.430 54.840 -0.163 0.000 0.747 87 L CB -0.378 41.582 42.059 -0.165 0.000 0.903 87 L HN 0.322 nan 8.230 nan 0.000 0.435 88 K N -0.167 119.905 120.400 -0.546 0.000 2.044 88 K HA -0.008 4.096 4.320 -0.360 0.000 0.204 88 K C 2.164 178.767 176.600 0.005 0.000 1.049 88 K CA 1.044 56.971 56.287 -0.600 0.000 0.945 88 K CB -0.433 31.476 32.500 -0.984 0.000 0.724 88 K HN 0.305 nan 8.250 nan 0.000 0.440 89 G N 1.421 110.193 108.800 -0.048 0.000 2.433 89 G HA2 -0.283 3.461 3.960 -0.360 0.000 0.216 89 G HA3 -0.283 3.461 3.960 -0.360 0.000 0.216 89 G C 1.664 176.611 174.900 0.078 0.000 1.186 89 G CA 1.076 46.199 45.100 0.038 0.000 0.779 89 G HN 0.345 nan 8.290 nan 0.000 0.543 90 A N 1.128 123.977 122.820 0.050 0.000 1.902 90 A HA -0.023 4.081 4.320 -0.360 0.000 0.217 90 A C 2.754 180.408 177.584 0.115 0.000 1.181 90 A CA 2.661 54.739 52.037 0.068 0.000 0.623 90 A CB -0.776 18.251 19.000 0.045 0.000 0.818 90 A HN 0.789 nan 8.150 nan 0.000 0.443 91 S N 0.200 116.003 115.700 0.171 0.000 2.402 91 S HA 0.041 4.295 4.470 -0.360 0.000 0.229 91 S C 2.072 176.803 174.600 0.218 0.000 1.021 91 S CA 1.315 59.669 58.200 0.257 0.000 0.974 91 S CB -0.643 62.797 63.200 0.401 0.000 0.800 91 S HN 0.865 nan 8.310 nan 0.000 0.484 92 A N 2.771 125.720 122.820 0.216 0.000 1.858 92 A HA -0.033 4.071 4.320 -0.360 0.000 0.216 92 A C 2.271 179.873 177.584 0.030 0.000 1.190 92 A CA 1.820 53.806 52.037 -0.084 0.000 0.617 92 A CB -0.878 18.101 19.000 -0.036 0.000 0.827 92 A HN 0.547 nan 8.150 nan 0.000 0.443 93 R N 0.073 120.650 120.500 0.129 0.000 2.103 93 R HA -0.124 3.999 4.340 -0.360 0.000 0.234 93 R C 2.296 178.679 176.300 0.138 0.000 1.132 93 R CA 2.204 58.398 56.100 0.157 0.000 0.925 93 R CB -0.574 29.789 30.300 0.104 0.000 0.842 93 R HN 0.518 nan 8.270 nan 0.000 0.430 94 R N -0.427 120.133 120.500 0.099 0.000 2.091 94 R HA -0.119 4.005 4.340 -0.360 0.000 0.238 94 R C 2.292 178.642 176.300 0.083 0.000 1.136 94 R CA 1.735 57.885 56.100 0.084 0.000 0.959 94 R CB -0.417 29.933 30.300 0.083 0.000 0.856 94 R HN 0.331 nan 8.270 nan 0.000 0.437 95 M N -0.303 119.336 119.600 0.065 0.000 2.117 95 M HA -0.129 4.135 4.480 -0.360 0.000 0.262 95 M C 2.144 178.480 176.300 0.060 0.000 1.065 95 M CA 1.550 56.892 55.300 0.069 0.000 1.114 95 M CB -0.783 31.753 32.600 -0.108 0.000 1.361 95 M HN 0.096 nan 8.290 nan 0.000 0.408 96 F N -0.316 119.664 119.950 0.050 0.000 2.171 96 F HA -0.197 4.113 4.527 -0.363 0.000 0.300 96 F C 2.433 178.248 175.800 0.024 0.000 1.090 96 F CA 0.713 58.734 58.000 0.035 0.000 1.293 96 F CB -0.355 38.647 39.000 0.003 0.000 1.013 96 F HN -0.128 nan 8.300 nan 0.000 0.486 97 V N -0.278 119.749 119.914 0.189 0.000 2.307 97 V HA -0.280 3.624 4.120 -0.360 0.000 0.245 97 V C 2.441 178.525 176.094 -0.016 0.000 1.045 97 V CA 1.857 64.203 62.300 0.076 0.000 1.024 97 V CB -1.071 30.780 31.823 0.047 0.000 0.651 97 V HN 0.348 nan 8.190 nan 0.000 0.449 98 A N -1.657 121.105 122.820 -0.097 0.000 2.014 98 A HA -0.051 4.052 4.320 -0.360 0.000 0.218 98 A C 1.066 178.255 177.584 -0.657 0.000 1.163 98 A CA 1.064 52.868 52.037 -0.388 0.000 0.652 98 A CB -0.295 18.410 19.000 -0.492 0.000 0.808 98 A HN 0.637 nan 8.150 nan 0.000 0.449 99 Y N -0.844 119.485 120.300 0.048 0.000 2.511 99 Y HA 0.267 4.600 4.550 -0.360 0.000 0.356 99 Y C -1.772 174.184 175.900 0.094 0.000 1.002 99 Y CA -1.976 56.152 58.100 0.046 0.000 1.127 99 Y CB 0.871 39.336 38.460 0.008 0.000 1.137 99 Y HN 0.185 nan 8.280 nan 0.000 0.652 100 P HA -0.289 nan 4.420 nan 0.000 0.220 100 P C 1.175 178.589 177.300 0.189 0.000 1.144 100 P CA 1.525 64.735 63.100 0.182 0.000 0.800 100 P CB 0.385 32.145 31.700 0.100 0.000 0.772 101 Q N 0.077 119.983 119.800 0.175 0.000 2.368 101 Q HA -0.123 4.001 4.340 -0.360 0.000 0.210 101 Q C 2.098 178.196 176.000 0.163 0.000 0.982 101 Q CA 1.069 56.959 55.803 0.145 0.000 0.884 101 Q CB -1.296 27.517 28.738 0.124 0.000 0.933 101 Q HN 0.321 nan 8.270 nan 0.000 0.460 102 L N 0.557 121.906 121.223 0.211 0.000 2.265 102 L HA -0.116 4.008 4.340 -0.360 0.000 0.215 102 L C 2.286 179.356 176.870 0.333 0.000 1.117 102 L CA 1.189 56.159 54.840 0.218 0.000 0.782 102 L CB -0.258 41.885 42.059 0.140 0.000 0.914 102 L HN 0.160 nan 8.230 nan 0.000 0.441 103 K N -0.104 120.495 120.400 0.331 0.000 2.442 103 K HA -0.206 3.898 4.320 -0.360 0.000 0.198 103 K C 1.893 178.666 176.600 0.288 0.000 1.042 103 K CA 0.689 57.147 56.287 0.283 0.000 0.958 103 K CB -0.006 32.588 32.500 0.156 0.000 0.766 103 K HN 0.336 nan 8.250 nan 0.000 0.474 104 E N 1.556 121.886 120.200 0.217 0.000 2.058 104 E HA -0.238 3.896 4.350 -0.360 0.000 0.194 104 E C 1.225 178.001 176.600 0.293 0.000 0.997 104 E CA 1.490 57.994 56.400 0.173 0.000 0.801 104 E CB 0.202 29.960 29.700 0.096 0.000 0.746 104 E HN 0.161 nan 8.360 nan 0.000 0.450 105 K N -0.699 119.865 120.400 0.274 0.000 2.354 105 K HA 0.227 4.331 4.320 -0.360 0.000 0.194 105 K C -0.039 176.735 176.600 0.290 0.000 1.038 105 K CA -0.069 56.369 56.287 0.252 0.000 1.052 105 K CB 0.767 33.185 32.500 -0.137 0.000 0.861 105 K HN 0.080 nan 8.250 nan 0.000 0.535 106 L N 1.180 122.606 121.223 0.338 0.000 2.457 106 L HA 0.284 4.408 4.340 -0.360 0.000 0.252 106 L C -0.249 176.752 176.870 0.218 0.000 1.132 106 L CA -0.674 54.312 54.840 0.243 0.000 0.938 106 L CB 0.376 42.662 42.059 0.378 0.000 1.246 106 L HN 0.287 nan 8.230 nan 0.000 0.476 107 W N 0.039 121.402 121.300 0.105 0.000 3.177 107 W HA 0.373 4.823 4.660 -0.352 0.000 0.309 107 W C 1.291 177.802 176.519 -0.012 0.000 1.224 107 W CA 0.018 57.364 57.345 0.001 0.000 1.718 107 W CB -0.133 29.325 29.460 -0.003 0.000 1.078 107 W HN 0.325 nan 8.180 nan 0.000 0.618 108 G N 0.914 109.538 108.800 -0.294 0.000 2.956 108 G HA2 0.276 4.020 3.960 -0.360 0.000 0.207 108 G HA3 0.276 4.020 3.960 -0.360 0.000 0.207 108 G C 1.414 176.272 174.900 -0.069 0.000 1.162 108 G CA 0.286 45.295 45.100 -0.153 0.000 0.796 108 G HN 0.968 nan 8.290 nan 0.000 0.527 109 G N -0.522 108.210 108.800 -0.114 0.000 2.141 109 G HA2 -0.241 3.503 3.960 -0.360 0.000 0.242 109 G HA3 -0.241 3.503 3.960 -0.360 0.000 0.242 109 G C -0.075 174.812 174.900 -0.021 0.000 0.982 109 G CA -0.047 44.969 45.100 -0.139 0.000 0.662 109 G HN 0.501 nan 8.290 nan 0.000 0.527 110 N N -0.359 118.377 118.700 0.061 0.000 2.295 110 N HA 0.512 5.036 4.740 -0.360 0.000 0.293 110 N C 0.569 176.176 175.510 0.161 0.000 1.040 110 N CA -0.579 52.534 53.050 0.104 0.000 0.840 110 N CB 1.917 40.391 38.487 -0.022 0.000 1.468 110 N HN 0.130 nan 8.380 nan 0.000 0.478 111 L N 1.170 122.370 121.223 -0.037 0.000 2.316 111 L HA 0.433 4.557 4.340 -0.360 0.000 0.207 111 L C -0.253 176.320 176.870 -0.494 0.000 1.070 111 L CA 0.907 55.428 54.840 -0.531 0.000 0.820 111 L CB 0.112 41.404 42.059 -1.278 0.000 0.992 111 L HN 0.494 nan 8.230 nan 0.000 0.466 112 W N 0.557 121.859 121.300 0.004 0.000 2.578 112 W HA 0.355 4.802 4.660 -0.355 0.000 0.346 112 W C 0.414 176.897 176.519 -0.059 0.000 1.075 112 W CA -1.052 56.296 57.345 0.005 0.000 1.233 112 W CB 0.303 29.738 29.460 -0.042 0.000 1.358 112 W HN -0.086 nan 8.180 nan 0.000 0.574 113 N N 3.510 122.378 118.700 0.279 0.000 2.492 113 N HA 0.019 4.542 4.740 -0.360 0.000 0.262 113 N C -1.165 174.397 175.510 0.087 0.000 1.202 113 N CA -0.999 52.098 53.050 0.079 0.000 0.926 113 N CB 1.188 39.728 38.487 0.088 0.000 1.078 113 N HN 0.167 nan 8.380 nan 0.000 0.454 114 P HA 0.012 nan 4.420 nan 0.000 0.239 114 P C -0.358 176.962 177.300 0.032 0.000 1.184 114 P CA 0.427 63.540 63.100 0.020 0.000 0.760 114 P CB 0.270 31.964 31.700 -0.010 0.000 0.884 115 S N -0.224 115.497 115.700 0.036 0.000 2.621 115 S HA 0.609 4.863 4.470 -0.360 0.000 0.302 115 S C -0.568 174.098 174.600 0.110 0.000 1.093 115 S CA -0.432 57.776 58.200 0.013 0.000 1.017 115 S CB 0.915 64.082 63.200 -0.055 0.000 1.077 115 S HN 0.165 nan 8.310 nan 0.000 0.517 116 Y N -1.655 118.622 120.300 -0.039 0.000 2.553 116 Y HA 0.799 5.321 4.550 -0.046 0.000 0.347 116 Y C -0.689 175.195 175.900 -0.026 0.000 1.019 116 Y CA -1.333 56.760 58.100 -0.011 0.000 1.032 116 Y CB 0.549 38.980 38.460 -0.049 0.000 1.284 116 Y HN 0.679 nan 8.280 nan 0.000 0.466 117 C N 4.985 124.356 119.300 0.119 0.000 2.379 117 C HA 0.842 5.086 4.460 -0.360 0.000 0.323 117 C C -0.749 174.293 174.990 0.086 0.000 1.262 117 C CA -0.767 58.245 59.018 -0.010 0.000 1.581 117 C CB -0.263 27.430 27.740 -0.078 0.000 2.221 117 C HN 0.924 nan 8.230 nan 0.000 0.497 118 I N 5.963 126.581 120.570 0.079 0.000 2.656 118 I HA 0.674 4.628 4.170 -0.360 0.000 0.292 118 I C -1.780 174.414 176.117 0.128 0.000 1.144 118 I CA -0.596 60.795 61.300 0.152 0.000 1.038 118 I CB 1.633 39.799 38.000 0.277 0.000 1.244 118 I HN 0.614 nan 8.210 nan 0.000 0.420 119 L N 5.623 126.946 121.223 0.166 0.000 2.401 119 L HA 0.570 4.694 4.340 -0.360 0.000 0.266 119 L C 0.043 177.044 176.870 0.218 0.000 0.991 119 L CA -0.477 54.461 54.840 0.163 0.000 0.818 119 L CB 2.260 44.394 42.059 0.125 0.000 1.321 119 L HN 0.617 nan 8.230 nan 0.000 0.413 120 T N -0.519 114.127 114.554 0.154 0.000 2.899 120 T HA 0.667 4.801 4.350 -0.360 0.000 0.295 120 T C -0.133 174.577 174.700 0.016 0.000 1.033 120 T CA -0.642 61.483 62.100 0.042 0.000 1.084 120 T CB 1.212 70.086 68.868 0.010 0.000 0.979 120 T HN 0.265 nan 8.240 nan 0.000 0.532 121 V N 2.235 122.114 119.914 -0.059 0.000 2.709 121 V HA 0.691 4.595 4.120 -0.360 0.000 0.308 121 V C -0.128 175.933 176.094 -0.055 0.000 1.062 121 V CA -0.900 61.385 62.300 -0.026 0.000 0.901 121 V CB 2.132 33.954 31.823 -0.002 0.000 1.003 121 V HN 1.296 nan 8.190 nan 0.000 0.425 122 S N 1.651 117.332 115.700 -0.032 0.000 2.599 122 S HA 0.518 4.772 4.470 -0.360 0.000 0.294 122 S C 0.517 175.098 174.600 -0.032 0.000 1.094 122 S CA -0.615 57.564 58.200 -0.035 0.000 0.931 122 S CB 2.313 65.497 63.200 -0.025 0.000 1.093 122 S HN 0.788 nan 8.310 nan 0.000 0.488 123 E N 0.922 121.099 120.200 -0.038 0.000 2.152 123 E HA -0.061 4.073 4.350 -0.360 0.000 0.192 123 E C -0.108 176.472 176.600 -0.032 0.000 0.983 123 E CA 0.688 57.065 56.400 -0.038 0.000 0.818 123 E CB 0.090 29.763 29.700 -0.045 0.000 0.758 123 E HN 0.601 nan 8.360 nan 0.000 0.467 124 N N 0.782 119.463 118.700 -0.032 0.000 2.384 124 N HA 0.088 4.612 4.740 -0.360 0.000 0.301 124 N C -0.322 175.182 175.510 -0.010 0.000 1.133 124 N CA -0.048 52.988 53.050 -0.023 0.000 0.853 124 N CB 1.730 40.197 38.487 -0.032 0.000 1.241 124 N HN 0.061 nan 8.380 nan 0.000 0.502 125 T N -2.160 112.393 114.554 -0.001 0.000 2.766 125 T HA 0.086 4.220 4.350 -0.360 0.000 0.295 125 T C 1.375 176.083 174.700 0.014 0.000 1.024 125 T CA -0.328 61.776 62.100 0.007 0.000 1.018 125 T CB 1.249 70.122 68.868 0.009 0.000 1.002 125 T HN 0.608 nan 8.240 nan 0.000 0.532 126 R N 0.647 121.158 120.500 0.018 0.000 2.081 126 R HA -0.080 4.044 4.340 -0.360 0.000 0.235 126 R C 2.480 178.798 176.300 0.030 0.000 1.131 126 R CA 1.508 57.623 56.100 0.025 0.000 0.960 126 R CB -1.080 29.234 30.300 0.024 0.000 0.856 126 R HN 0.811 nan 8.270 nan 0.000 0.436 127 A N 0.924 123.759 122.820 0.025 0.000 1.908 127 A HA -0.225 3.879 4.320 -0.360 0.000 0.218 127 A C 2.103 179.709 177.584 0.036 0.000 1.181 127 A CA 1.626 53.679 52.037 0.027 0.000 0.627 127 A CB -0.545 18.467 19.000 0.020 0.000 0.818 127 A HN 0.556 nan 8.150 nan 0.000 0.445 128 Q N -0.692 119.129 119.800 0.034 0.000 2.084 128 Q HA -0.126 3.998 4.340 -0.360 0.000 0.202 128 Q C 2.061 178.108 176.000 0.078 0.000 0.978 128 Q CA 1.581 57.410 55.803 0.044 0.000 0.844 128 Q CB -0.331 28.421 28.738 0.023 0.000 0.898 128 Q HN 0.753 nan 8.270 nan 0.000 0.426 129 I N 0.619 121.232 120.570 0.071 0.000 2.226 129 I HA -0.312 3.642 4.170 -0.360 0.000 0.245 129 I C 2.344 178.547 176.117 0.143 0.000 1.100 129 I CA 1.300 62.669 61.300 0.114 0.000 1.374 129 I CB -0.187 37.858 38.000 0.075 0.000 1.057 129 I HN 0.241 nan 8.210 nan 0.000 0.413 130 Q N 0.274 120.125 119.800 0.085 0.000 2.124 130 Q HA -0.204 3.919 4.340 -0.360 0.000 0.202 130 Q C 2.242 178.275 176.000 0.056 0.000 0.977 130 Q CA 1.123 56.962 55.803 0.060 0.000 0.850 130 Q CB -0.044 28.717 28.738 0.038 0.000 0.901 130 Q HN 0.225 nan 8.270 nan 0.000 0.429 131 K N 0.288 120.729 120.400 0.068 0.000 2.026 131 K HA -0.179 3.925 4.320 -0.360 0.000 0.208 131 K C 1.930 178.576 176.600 0.076 0.000 1.048 131 K CA 1.295 57.618 56.287 0.059 0.000 0.929 131 K CB -0.527 32.009 32.500 0.060 0.000 0.713 131 K HN 0.302 nan 8.250 nan 0.000 0.439 132 Y N 1.340 121.645 120.300 0.009 0.000 2.165 132 Y HA -0.162 4.171 4.550 -0.361 0.000 0.286 132 Y C 2.014 177.922 175.900 0.013 0.000 1.155 132 Y CA 1.374 59.481 58.100 0.011 0.000 1.164 132 Y CB -0.372 38.094 38.460 0.011 0.000 0.978 132 Y HN -0.029 nan 8.280 nan 0.000 0.513 133 I N 0.141 120.635 120.570 -0.127 0.000 2.208 133 I HA -0.282 3.672 4.170 -0.360 0.000 0.245 133 I C 2.441 178.445 176.117 -0.189 0.000 1.097 133 I CA 1.567 62.744 61.300 -0.206 0.000 1.363 133 I CB -0.407 37.574 38.000 -0.031 0.000 1.051 133 I HN 0.240 nan 8.210 nan 0.000 0.413 134 E N 0.609 120.747 120.200 -0.104 0.000 2.110 134 E HA -0.186 3.948 4.350 -0.360 0.000 0.193 134 E C 2.332 178.874 176.600 -0.097 0.000 0.988 134 E CA 1.686 58.040 56.400 -0.076 0.000 0.804 134 E CB -0.136 29.543 29.700 -0.035 0.000 0.745 134 E HN 0.526 nan 8.360 nan 0.000 0.458 135 S N 0.844 116.468 115.700 -0.127 0.000 2.489 135 S HA -0.116 4.138 4.470 -0.360 0.000 0.228 135 S C 1.013 175.514 174.600 -0.166 0.000 0.995 135 S CA 0.652 58.788 58.200 -0.108 0.000 0.934 135 S CB -0.175 62.992 63.200 -0.055 0.000 0.771 135 S HN 0.340 nan 8.310 nan 0.000 0.522 136 Q N 0.000 119.622 119.800 -0.296 0.000 2.315 136 Q HA 0.000 4.124 4.340 -0.360 0.000 0.214 136 Q CA 0.000 55.624 55.803 -0.299 0.000 1.022 136 Q CB 0.000 28.651 28.738 -0.146 0.000 1.108 136 Q HN 0.000 nan 8.270 nan 0.000 0.481