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 2wcv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKTISPLIS PELLKVLAEM GHGDEIIFSD AHFPAHSMGP QVIRADGLLV DATA SEQUENCE SDLLQAIIPL FELDSYAPPL VMMAAVEGDT LDPEVERRYR NALSLXXPCP DATA SEQUENCE DIIRINRFAF YERAQKAFAI VITGERAKYG NILLKKGVTP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N 1.402 122.630 121.223 0.009 0.000 2.466 2 L HA 0.525 4.864 4.340 -0.001 0.000 0.258 2 L C -0.861 176.013 176.870 0.007 0.000 0.973 2 L CA -1.072 53.773 54.840 0.008 0.000 0.826 2 L CB 2.855 44.920 42.059 0.010 0.000 1.372 2 L HN 0.654 nan 8.230 nan 0.000 0.409 3 K N 0.286 120.690 120.400 0.006 0.000 2.355 3 K HA 0.231 4.551 4.320 -0.001 0.000 0.270 3 K C 0.882 177.485 176.600 0.004 0.000 1.003 3 K CA 0.884 57.173 56.287 0.004 0.000 0.957 3 K CB 0.460 32.962 32.500 0.004 0.000 0.939 3 K HN 0.876 nan 8.250 nan 0.000 0.482 4 T N -1.649 112.907 114.554 0.003 0.000 8.466 4 T HA -0.248 4.102 4.350 -0.001 0.000 0.319 4 T C 0.157 174.859 174.700 0.004 0.000 2.022 4 T CA 1.093 63.195 62.100 0.003 0.000 3.147 4 T CB -1.823 67.047 68.868 0.003 0.000 2.153 4 T HN 0.489 nan 8.240 nan 0.000 1.109 5 I N 1.829 122.402 120.570 0.006 0.000 2.412 5 I HA 0.523 4.692 4.170 -0.001 0.000 0.296 5 I C 0.780 176.899 176.117 0.005 0.000 0.987 5 I CA -0.852 60.452 61.300 0.007 0.000 1.180 5 I CB 1.850 39.857 38.000 0.012 0.000 1.340 5 I HN 0.296 nan 8.210 nan 0.000 0.455 6 S N 7.603 123.304 115.700 0.001 0.000 2.544 6 S HA 0.099 4.568 4.470 -0.001 0.000 0.290 6 S C -1.091 173.509 174.600 0.001 0.000 1.276 6 S CA -0.933 57.265 58.200 -0.004 0.000 1.075 6 S CB 0.528 63.720 63.200 -0.013 0.000 0.849 6 S HN 0.482 nan 8.310 nan 0.000 0.494 7 P HA -0.030 nan 4.420 nan 0.000 0.234 7 P C 1.073 178.376 177.300 0.004 0.000 1.167 7 P CA 0.298 63.400 63.100 0.004 0.000 0.763 7 P CB 0.118 31.820 31.700 0.003 0.000 0.835 8 L N -0.465 120.757 121.223 -0.000 0.000 2.291 8 L HA 0.024 4.363 4.340 -0.001 0.000 0.214 8 L C 1.499 178.375 176.870 0.010 0.000 1.120 8 L CA 0.828 55.667 54.840 -0.001 0.000 0.799 8 L CB -0.866 41.184 42.059 -0.015 0.000 0.925 8 L HN -0.068 nan 8.230 nan 0.000 0.446 9 I N 0.031 120.609 120.570 0.014 0.000 2.337 9 I HA 0.084 4.253 4.170 -0.001 0.000 0.291 9 I C 0.859 176.994 176.117 0.030 0.000 1.046 9 I CA -0.380 60.938 61.300 0.030 0.000 1.324 9 I CB 0.596 38.614 38.000 0.031 0.000 1.409 9 I HN 0.112 nan 8.210 nan 0.000 0.494 10 S N 6.448 122.169 115.700 0.035 0.000 2.584 10 S HA 0.226 4.696 4.470 -0.001 0.000 0.270 10 S C -1.793 172.827 174.600 0.032 0.000 1.346 10 S CA -0.999 57.220 58.200 0.031 0.000 1.018 10 S CB 0.984 64.202 63.200 0.031 0.000 0.899 10 S HN 0.385 nan 8.310 nan 0.000 0.542 11 P HA -0.116 nan 4.420 nan 0.000 0.216 11 P C 1.440 178.762 177.300 0.035 0.000 1.150 11 P CA 1.298 64.415 63.100 0.029 0.000 0.843 11 P CB 0.066 31.781 31.700 0.025 0.000 0.787 12 E N -0.610 119.612 120.200 0.036 0.000 2.106 12 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 12 E C 1.751 178.381 176.600 0.050 0.000 0.984 12 E CA 0.803 57.228 56.400 0.042 0.000 0.806 12 E CB -1.150 28.572 29.700 0.037 0.000 0.750 12 E HN 0.002 nan 8.360 nan 0.000 0.458 13 L N -0.048 121.202 121.223 0.046 0.000 2.093 13 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 13 L C 2.087 178.993 176.870 0.058 0.000 1.085 13 L CA 1.328 56.198 54.840 0.050 0.000 0.755 13 L CB -0.788 41.305 42.059 0.056 0.000 0.904 13 L HN 0.292 nan 8.230 nan 0.000 0.435 14 L N 0.055 121.310 121.223 0.053 0.000 2.042 14 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 14 L C 2.624 179.526 176.870 0.053 0.000 1.076 14 L CA 2.124 56.995 54.840 0.052 0.000 0.749 14 L CB -0.858 41.225 42.059 0.041 0.000 0.893 14 L HN 0.425 nan 8.230 nan 0.000 0.432 15 K N -1.231 119.201 120.400 0.055 0.000 2.026 15 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 15 K C 1.945 178.593 176.600 0.079 0.000 1.048 15 K CA 1.827 58.150 56.287 0.061 0.000 0.929 15 K CB -0.167 32.371 32.500 0.063 0.000 0.713 15 K HN 0.230 nan 8.250 nan 0.000 0.439 16 V N 1.942 121.917 119.914 0.102 0.000 2.287 16 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 16 V C 2.372 178.468 176.094 0.004 0.000 1.053 16 V CA 1.739 64.128 62.300 0.149 0.000 1.027 16 V CB -0.363 31.570 31.823 0.183 0.000 0.646 16 V HN 0.335 nan 8.190 nan 0.000 0.447 17 L N -0.013 121.230 121.223 0.034 0.000 2.083 17 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 17 L C 2.669 179.558 176.870 0.032 0.000 1.083 17 L CA 1.602 56.487 54.840 0.074 0.000 0.752 17 L CB -0.780 41.368 42.059 0.149 0.000 0.899 17 L HN 0.366 nan 8.230 nan 0.000 0.433 18 A N -0.245 122.588 122.820 0.021 0.000 1.969 18 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 18 A C 2.146 179.711 177.584 -0.033 0.000 1.169 18 A CA 1.359 53.396 52.037 0.002 0.000 0.635 18 A CB -0.312 18.699 19.000 0.019 0.000 0.810 18 A HN 0.465 nan 8.150 nan 0.000 0.445 19 E N -0.634 119.543 120.200 -0.038 0.000 2.216 19 E HA 0.023 4.373 4.350 -0.001 0.000 0.192 19 E C 0.278 176.766 176.600 -0.187 0.000 0.988 19 E CA -0.052 56.333 56.400 -0.025 0.000 0.834 19 E CB -0.149 29.639 29.700 0.146 0.000 0.772 19 E HN 0.613 nan 8.360 nan 0.000 0.479 20 M N 0.970 120.309 119.600 -0.436 0.000 2.249 20 M HA 0.081 4.561 4.480 -0.001 0.000 0.340 20 M C 0.631 176.785 176.300 -0.244 0.000 1.166 20 M CA 0.228 55.186 55.300 -0.569 0.000 1.115 20 M CB 0.713 33.009 32.600 -0.507 0.000 1.606 20 M HN -0.005 nan 8.290 nan 0.000 0.448 21 G N -0.029 108.669 108.800 -0.170 0.000 3.013 21 G HA2 0.277 4.236 3.960 -0.001 0.000 0.278 21 G HA3 0.277 4.236 3.960 -0.001 0.000 0.278 21 G C -1.310 173.562 174.900 -0.047 0.000 1.353 21 G CA -0.652 44.397 45.100 -0.085 0.000 1.043 21 G HN 0.828 nan 8.290 nan 0.000 0.523 22 H N -0.426 118.553 119.070 -0.151 0.000 3.107 22 H HA 0.268 4.825 4.556 0.001 0.000 0.301 22 H C 1.523 176.775 175.328 -0.127 0.000 0.981 22 H CA 1.205 57.150 56.048 -0.172 0.000 1.443 22 H CB 0.099 29.725 29.762 -0.227 0.000 1.479 22 H HN 1.004 nan 8.280 nan 0.000 0.564 23 G N 4.294 113.012 108.800 -0.135 0.000 2.258 23 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.233 23 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.233 23 G C 0.060 174.934 174.900 -0.043 0.000 1.006 23 G CA 0.100 45.088 45.100 -0.188 0.000 0.620 23 G HN 0.648 nan 8.290 nan 0.000 0.511 24 D N 1.792 122.188 120.400 -0.008 0.000 2.423 24 D HA 0.440 5.079 4.640 -0.001 0.000 0.238 24 D C 0.566 176.922 176.300 0.093 0.000 1.142 24 D CA 0.600 54.631 54.000 0.052 0.000 0.884 24 D CB 0.656 41.449 40.800 -0.012 0.000 1.199 24 D HN 0.588 nan 8.370 nan 0.000 0.438 25 E N 0.786 121.058 120.200 0.119 0.000 2.199 25 E HA 0.564 4.913 4.350 -0.001 0.000 0.269 25 E C -0.465 176.193 176.600 0.096 0.000 0.899 25 E CA -0.685 55.778 56.400 0.106 0.000 0.772 25 E CB 2.667 32.397 29.700 0.050 0.000 1.155 25 E HN 0.321 nan 8.360 nan 0.000 0.408 26 I N 3.301 123.899 120.570 0.047 0.000 2.608 26 I HA 0.450 4.620 4.170 -0.001 0.000 0.295 26 I C -1.367 174.666 176.117 -0.139 0.000 1.049 26 I CA -0.891 60.365 61.300 -0.073 0.000 1.063 26 I CB 1.206 39.102 38.000 -0.174 0.000 1.248 26 I HN 0.520 nan 8.210 nan 0.000 0.424 27 I N 6.785 127.214 120.570 -0.234 0.000 2.404 27 I HA 0.320 4.489 4.170 -0.001 0.000 0.293 27 I C -1.274 174.599 176.117 -0.407 0.000 0.992 27 I CA -0.475 60.708 61.300 -0.194 0.000 1.149 27 I CB 1.581 39.499 38.000 -0.136 0.000 1.315 27 I HN 0.386 nan 8.210 nan 0.000 0.446 28 F N 4.561 124.437 119.950 -0.125 0.000 2.325 28 F HA 0.309 4.836 4.527 0.000 0.000 0.369 28 F C 0.754 176.457 175.800 -0.162 0.000 1.095 28 F CA -0.521 57.392 58.000 -0.146 0.000 1.082 28 F CB 1.429 40.319 39.000 -0.183 0.000 1.289 28 F HN 0.408 nan 8.300 nan 0.000 0.462 29 S N 0.877 116.519 115.700 -0.097 0.000 2.687 29 S HA 0.571 5.041 4.470 -0.001 0.000 0.283 29 S C -0.472 174.106 174.600 -0.037 0.000 1.170 29 S CA -1.008 57.082 58.200 -0.183 0.000 1.008 29 S CB 1.359 64.337 63.200 -0.369 0.000 1.026 29 S HN 0.511 nan 8.310 nan 0.000 0.541 30 D N 0.307 120.697 120.400 -0.017 0.000 2.411 30 D HA 0.505 5.144 4.640 -0.001 0.000 0.251 30 D C 1.200 177.464 176.300 -0.060 0.000 1.201 30 D CA -0.331 53.656 54.000 -0.022 0.000 0.996 30 D CB 0.244 41.037 40.800 -0.013 0.000 1.101 30 D HN 0.579 nan 8.370 nan 0.000 0.504 31 A N -0.484 122.201 122.820 -0.224 0.000 2.125 31 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 31 A C 1.456 178.899 177.584 -0.235 0.000 1.156 31 A CA 1.285 53.165 52.037 -0.260 0.000 0.671 31 A CB -1.098 17.694 19.000 -0.347 0.000 0.794 31 A HN 0.723 nan 8.150 nan 0.000 0.459 32 H N -3.398 115.715 119.070 0.072 0.000 2.553 32 H HA 0.249 4.805 4.556 -0.000 0.000 0.265 32 H C 0.122 175.511 175.328 0.101 0.000 0.964 32 H CA -0.336 55.745 56.048 0.055 0.000 1.156 32 H CB 0.127 29.890 29.762 0.003 0.000 1.411 32 H HN 0.472 nan 8.280 nan 0.000 0.558 33 F N 4.658 124.645 119.950 0.060 0.000 2.538 33 F HA 0.107 4.634 4.527 0.001 0.000 0.371 33 F C -1.653 174.169 175.800 0.037 0.000 1.087 33 F CA -3.119 54.926 58.000 0.074 0.000 1.250 33 F CB 0.921 39.963 39.000 0.071 0.000 1.110 33 F HN -0.026 nan 8.300 nan 0.000 0.570 34 P HA 0.095 nan 4.420 nan 0.000 0.228 34 P C 0.280 177.347 177.300 -0.388 0.000 1.748 34 P CA 0.404 63.262 63.100 -0.404 0.000 0.909 34 P CB -0.066 31.335 31.700 -0.497 0.000 1.882 35 A N 1.343 124.074 122.820 -0.150 0.000 1.903 35 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 35 A C 1.954 179.469 177.584 -0.114 0.000 1.191 35 A CA 1.477 53.510 52.037 -0.007 0.000 0.638 35 A CB -1.549 17.447 19.000 -0.007 0.000 0.823 35 A HN 0.394 nan 8.150 nan 0.000 0.451 36 H N -0.601 118.467 119.070 -0.003 0.000 2.545 36 H HA 0.051 4.607 4.556 -0.001 0.000 0.282 36 H C 1.809 177.113 175.328 -0.041 0.000 1.020 36 H CA 1.204 57.242 56.048 -0.015 0.000 1.243 36 H CB 0.015 29.768 29.762 -0.016 0.000 1.377 36 H HN 0.472 nan 8.280 nan 0.000 0.581 37 S N -0.150 115.555 115.700 0.007 0.000 2.503 37 S HA 0.029 4.498 4.470 -0.001 0.000 0.217 37 S C 2.105 176.671 174.600 -0.057 0.000 0.999 37 S CA -0.062 58.112 58.200 -0.043 0.000 0.914 37 S CB 0.300 63.434 63.200 -0.109 0.000 0.782 37 S HN 0.217 nan 8.310 nan 0.000 0.520 38 M N 0.430 119.998 119.600 -0.053 0.000 2.132 38 M HA 0.105 4.584 4.480 -0.001 0.000 0.263 38 M C 2.101 178.407 176.300 0.010 0.000 1.065 38 M CA 1.754 57.046 55.300 -0.013 0.000 1.122 38 M CB -1.383 31.251 32.600 0.057 0.000 1.365 38 M HN 0.499 nan 8.290 nan 0.000 0.411 39 G N -1.001 107.805 108.800 0.011 0.000 3.180 39 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.197 39 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.197 39 G C -2.053 172.842 174.900 -0.008 0.000 1.149 39 G CA -0.590 44.511 45.100 0.003 0.000 0.847 39 G HN 0.362 nan 8.290 nan 0.000 0.469 40 P HA 0.386 nan 4.420 nan 0.000 0.271 40 P C 0.102 177.379 177.300 -0.038 0.000 1.244 40 P CA -0.214 62.859 63.100 -0.043 0.000 0.793 40 P CB 0.198 31.881 31.700 -0.029 0.000 0.984 41 Q N -0.441 119.317 119.800 -0.070 0.000 2.392 41 Q HA 0.301 4.640 4.340 -0.001 0.000 0.262 41 Q C -1.034 174.949 176.000 -0.028 0.000 1.003 41 Q CA -0.434 55.345 55.803 -0.041 0.000 0.888 41 Q CB 0.250 28.951 28.738 -0.062 0.000 1.260 41 Q HN 0.092 nan 8.270 nan 0.000 0.435 42 V N 3.961 123.871 119.914 -0.008 0.000 2.495 42 V HA 0.456 4.576 4.120 -0.001 0.000 0.298 42 V C -0.227 175.860 176.094 -0.011 0.000 1.031 42 V CA -0.760 61.512 62.300 -0.048 0.000 0.871 42 V CB 1.574 33.299 31.823 -0.163 0.000 0.988 42 V HN 0.732 nan 8.190 nan 0.000 0.432 43 I N 5.191 125.739 120.570 -0.038 0.000 2.389 43 I HA 0.482 4.652 4.170 -0.001 0.000 0.288 43 I C 0.009 176.120 176.117 -0.010 0.000 0.999 43 I CA -0.743 60.551 61.300 -0.010 0.000 1.129 43 I CB 1.397 39.385 38.000 -0.021 0.000 1.288 43 I HN 0.450 nan 8.210 nan 0.000 0.444 44 R N 5.085 125.601 120.500 0.025 0.000 2.438 44 R HA 0.492 4.832 4.340 -0.001 0.000 0.287 44 R C 0.059 176.375 176.300 0.027 0.000 1.077 44 R CA -0.300 55.819 56.100 0.032 0.000 1.034 44 R CB 1.006 31.342 30.300 0.061 0.000 0.993 44 R HN 0.747 nan 8.270 nan 0.000 0.459 45 A N 3.034 125.868 122.820 0.025 0.000 2.806 45 A HA 0.150 4.470 4.320 -0.001 0.000 0.266 45 A C -0.441 177.157 177.584 0.023 0.000 0.926 45 A CA -0.618 51.437 52.037 0.030 0.000 1.068 45 A CB 0.162 19.191 19.000 0.048 0.000 1.189 45 A HN 0.572 nan 8.150 nan 0.000 0.481 46 D N 0.357 120.770 120.400 0.021 0.000 2.506 46 D HA 0.305 4.945 4.640 -0.001 0.000 0.234 46 D C 1.414 177.719 176.300 0.010 0.000 1.143 46 D CA 2.260 56.269 54.000 0.014 0.000 0.871 46 D CB 0.872 41.683 40.800 0.019 0.000 1.190 46 D HN 0.820 nan 8.370 nan 0.000 0.459 47 G N 1.447 110.249 108.800 0.004 0.000 2.253 47 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.251 47 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.251 47 G C 0.345 175.247 174.900 0.002 0.000 0.998 47 G CA -0.093 45.009 45.100 0.004 0.000 0.621 47 G HN 0.461 nan 8.290 nan 0.000 0.524 48 L N 0.812 122.037 121.223 0.003 0.000 2.343 48 L HA 0.639 4.979 4.340 -0.001 0.000 0.275 48 L C 0.513 177.381 176.870 -0.004 0.000 1.056 48 L CA -1.254 53.585 54.840 -0.001 0.000 0.804 48 L CB 1.197 43.257 42.059 0.001 0.000 1.203 48 L HN 0.035 nan 8.230 nan 0.000 0.440 49 L N 2.261 123.478 121.223 -0.011 0.000 2.418 49 L HA 0.155 4.495 4.340 -0.001 0.000 0.265 49 L C 1.125 177.966 176.870 -0.049 0.000 1.143 49 L CA 0.338 55.175 54.840 -0.005 0.000 0.809 49 L CB 1.260 43.325 42.059 0.010 0.000 1.124 49 L HN 0.344 nan 8.230 nan 0.000 0.456 50 V N 0.950 120.831 119.914 -0.055 0.000 2.287 50 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 50 V C 2.183 178.050 176.094 -0.378 0.000 1.053 50 V CA 2.142 64.309 62.300 -0.222 0.000 1.027 50 V CB -0.637 30.997 31.823 -0.314 0.000 0.646 50 V HN 1.074 nan 8.190 nan 0.000 0.447 51 S N -0.195 115.342 115.700 -0.271 0.000 2.400 51 S HA -0.261 4.208 4.470 -0.001 0.000 0.232 51 S C 1.596 176.089 174.600 -0.178 0.000 1.025 51 S CA 1.647 59.716 58.200 -0.218 0.000 0.993 51 S CB -0.566 62.636 63.200 0.004 0.000 0.808 51 S HN 0.642 nan 8.310 nan 0.000 0.478 52 D N 1.715 122.035 120.400 -0.133 0.000 2.097 52 D HA -0.011 4.628 4.640 -0.001 0.000 0.197 52 D C 2.027 178.234 176.300 -0.155 0.000 0.984 52 D CA 0.763 54.699 54.000 -0.107 0.000 0.826 52 D CB -0.288 40.474 40.800 -0.065 0.000 0.973 52 D HN 0.273 nan 8.370 nan 0.000 0.460 53 L N 0.477 121.571 121.223 -0.215 0.000 2.027 53 L HA -0.117 4.223 4.340 -0.001 0.000 0.206 53 L C 2.510 179.120 176.870 -0.434 0.000 1.074 53 L CA 0.872 55.538 54.840 -0.289 0.000 0.745 53 L CB -1.180 40.681 42.059 -0.330 0.000 0.898 53 L HN 0.081 nan 8.230 nan 0.000 0.433 54 L N -0.192 120.699 121.223 -0.554 0.000 2.043 54 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 54 L C 2.752 179.450 176.870 -0.286 0.000 1.075 54 L CA 1.690 56.222 54.840 -0.513 0.000 0.752 54 L CB -0.938 40.831 42.059 -0.483 0.000 0.891 54 L HN 0.422 nan 8.230 nan 0.000 0.432 55 Q N -1.189 118.485 119.800 -0.210 0.000 2.079 55 Q HA -0.170 4.169 4.340 -0.001 0.000 0.200 55 Q C 2.159 178.097 176.000 -0.103 0.000 0.974 55 Q CA 1.587 57.316 55.803 -0.124 0.000 0.840 55 Q CB -0.054 28.629 28.738 -0.091 0.000 0.898 55 Q HN 0.492 nan 8.270 nan 0.000 0.430 56 A N 0.119 122.869 122.820 -0.117 0.000 1.930 56 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 56 A C 1.834 179.377 177.584 -0.069 0.000 1.175 56 A CA 1.033 53.022 52.037 -0.079 0.000 0.627 56 A CB -0.269 18.688 19.000 -0.071 0.000 0.815 56 A HN 0.429 nan 8.150 nan 0.000 0.443 57 I N -1.114 119.383 120.570 -0.120 0.000 2.400 57 I HA -0.036 4.133 4.170 -0.001 0.000 0.248 57 I C 2.024 178.129 176.117 -0.020 0.000 1.109 57 I CA 0.362 61.608 61.300 -0.089 0.000 1.425 57 I CB -0.223 37.647 38.000 -0.217 0.000 1.094 57 I HN 0.302 nan 8.210 nan 0.000 0.425 58 I N 2.238 122.776 120.570 -0.053 0.000 2.315 58 I HA -0.204 3.966 4.170 -0.001 0.000 0.251 58 I C -0.542 175.607 176.117 0.053 0.000 1.125 58 I CA 1.878 63.190 61.300 0.019 0.000 1.392 58 I CB -1.143 36.844 38.000 -0.021 0.000 1.065 58 I HN 0.200 nan 8.210 nan 0.000 0.424 59 P HA -0.102 nan 4.420 nan 0.000 0.226 59 P C 1.601 178.926 177.300 0.041 0.000 1.153 59 P CA 1.411 64.526 63.100 0.026 0.000 0.777 59 P CB 0.042 31.748 31.700 0.010 0.000 0.794 60 L N -3.187 118.079 121.223 0.071 0.000 2.575 60 L HA 0.287 4.626 4.340 -0.001 0.000 0.228 60 L C 0.951 177.896 176.870 0.125 0.000 1.075 60 L CA -0.117 54.772 54.840 0.080 0.000 0.867 60 L CB -0.181 41.929 42.059 0.085 0.000 1.097 60 L HN -0.180 nan 8.230 nan 0.000 0.485 61 F N 2.058 121.999 119.950 -0.015 0.000 2.361 61 F HA 0.340 4.863 4.527 -0.007 0.000 0.364 61 F C 0.564 176.360 175.800 -0.008 0.000 1.120 61 F CA -0.960 57.034 58.000 -0.010 0.000 1.102 61 F CB 0.800 39.801 39.000 0.002 0.000 1.183 61 F HN -0.146 nan 8.300 nan 0.000 0.476 62 E N 5.376 125.410 120.200 -0.276 0.000 2.289 62 E HA 0.320 4.669 4.350 -0.001 0.000 0.278 62 E C -1.143 175.319 176.600 -0.230 0.000 1.032 62 E CA -0.162 56.127 56.400 -0.185 0.000 0.854 62 E CB 0.685 30.271 29.700 -0.190 0.000 1.046 62 E HN 0.667 nan 8.360 nan 0.000 0.409 63 L N 3.391 124.604 121.223 -0.017 0.000 2.375 63 L HA 0.242 4.581 4.340 -0.001 0.000 0.271 63 L C 0.524 177.422 176.870 0.047 0.000 1.107 63 L CA -0.714 54.166 54.840 0.065 0.000 0.806 63 L CB 0.823 42.957 42.059 0.125 0.000 1.146 63 L HN 0.589 nan 8.230 nan 0.000 0.447 64 D N 0.731 121.191 120.400 0.100 0.000 2.455 64 D HA -0.022 4.618 4.640 -0.001 0.000 0.241 64 D C 0.713 177.125 176.300 0.186 0.000 1.138 64 D CA 0.255 54.363 54.000 0.180 0.000 0.877 64 D CB 1.174 42.101 40.800 0.211 0.000 1.187 64 D HN 0.580 nan 8.370 nan 0.000 0.451 65 S N 2.525 118.381 115.700 0.260 0.000 2.559 65 S HA 0.017 4.487 4.470 -0.001 0.000 0.226 65 S C 1.115 175.769 174.600 0.089 0.000 1.000 65 S CA -0.299 57.974 58.200 0.121 0.000 0.948 65 S CB -0.115 63.096 63.200 0.018 0.000 0.870 65 S HN 0.465 nan 8.310 nan 0.000 0.497 66 Y N 2.440 122.809 120.300 0.114 0.000 2.500 66 Y HA 0.670 5.219 4.550 -0.003 0.000 0.270 66 Y C 1.110 177.046 175.900 0.060 0.000 1.134 66 Y CA -0.228 57.935 58.100 0.106 0.000 1.293 66 Y CB 0.189 38.763 38.460 0.190 0.000 1.063 66 Y HN 0.535 nan 8.280 nan 0.000 0.534 67 A N -0.266 122.677 122.820 0.204 0.000 2.612 67 A HA 0.542 4.862 4.320 -0.001 0.000 0.293 67 A C -2.854 174.788 177.584 0.097 0.000 1.075 67 A CA -1.645 50.462 52.037 0.116 0.000 0.680 67 A CB 0.588 19.641 19.000 0.089 0.000 1.279 67 A HN -0.178 nan 8.150 nan 0.000 0.411 68 P HA 0.113 nan 4.420 nan 0.000 0.260 68 P C -2.163 175.186 177.300 0.082 0.000 1.185 68 P CA -0.290 62.850 63.100 0.068 0.000 0.763 68 P CB 0.484 32.216 31.700 0.055 0.000 0.776 69 P HA 0.135 nan 4.420 nan 0.000 0.251 69 P C -0.052 177.321 177.300 0.121 0.000 1.223 69 P CA 0.548 63.719 63.100 0.118 0.000 0.796 69 P CB 0.751 32.527 31.700 0.127 0.000 1.068 70 L N 0.025 121.309 121.223 0.102 0.000 2.406 70 L HA 0.491 4.830 4.340 -0.001 0.000 0.272 70 L C -0.706 176.230 176.870 0.109 0.000 0.980 70 L CA -0.942 53.963 54.840 0.108 0.000 0.831 70 L CB 2.831 44.950 42.059 0.100 0.000 1.253 70 L HN -0.380 nan 8.230 nan 0.000 0.406 71 V N 3.651 123.646 119.914 0.135 0.000 2.656 71 V HA 0.595 4.714 4.120 -0.001 0.000 0.307 71 V C -0.103 176.159 176.094 0.280 0.000 1.051 71 V CA -0.381 62.018 62.300 0.165 0.000 0.893 71 V CB 2.179 34.070 31.823 0.112 0.000 0.999 71 V HN 0.743 nan 8.190 nan 0.000 0.426 72 M N 3.177 122.931 119.600 0.256 0.000 2.719 72 M HA 0.604 5.083 4.480 -0.001 0.000 0.291 72 M C -0.753 175.633 176.300 0.143 0.000 1.264 72 M CA -0.687 54.741 55.300 0.214 0.000 0.811 72 M CB 2.550 35.213 32.600 0.104 0.000 1.756 72 M HN 0.584 nan 8.290 nan 0.000 0.464 73 M N 1.470 121.012 119.600 -0.098 0.000 2.188 73 M HA 0.533 5.012 4.480 -0.001 0.000 0.357 73 M C -0.508 175.700 176.300 -0.152 0.000 1.204 73 M CA -0.419 54.786 55.300 -0.158 0.000 1.095 73 M CB 1.151 33.536 32.600 -0.359 0.000 1.604 73 M HN 0.781 nan 8.290 nan 0.000 0.464 74 A N 3.985 126.723 122.820 -0.135 0.000 2.407 74 A HA 0.647 4.966 4.320 -0.001 0.000 0.248 74 A C 0.111 177.444 177.584 -0.419 0.000 1.082 74 A CA -0.333 51.579 52.037 -0.209 0.000 0.785 74 A CB 0.163 19.097 19.000 -0.110 0.000 1.020 74 A HN 0.985 nan 8.150 nan 0.000 0.489 75 A N 1.685 124.139 122.820 -0.610 0.000 2.425 75 A HA 0.463 4.782 4.320 -0.001 0.000 0.242 75 A C 0.453 177.812 177.584 -0.376 0.000 1.077 75 A CA -0.286 51.173 52.037 -0.962 0.000 0.781 75 A CB -0.177 18.396 19.000 -0.713 0.000 1.020 75 A HN 1.179 nan 8.150 nan 0.000 0.494 76 V N 2.124 121.947 119.914 -0.152 0.000 2.694 76 V HA -0.002 4.118 4.120 -0.001 0.000 0.306 76 V C 0.946 177.030 176.094 -0.017 0.000 1.054 76 V CA 0.259 62.566 62.300 0.011 0.000 1.161 76 V CB 0.154 32.048 31.823 0.119 0.000 0.916 76 V HN 1.034 nan 8.190 nan 0.000 0.490 77 E N 3.720 123.919 120.200 -0.002 0.000 2.708 77 E HA 0.187 4.537 4.350 -0.001 0.000 0.260 77 E C 1.239 177.841 176.600 0.003 0.000 0.937 77 E CA 1.429 57.827 56.400 -0.004 0.000 0.953 77 E CB -0.044 29.666 29.700 0.016 0.000 0.915 77 E HN 1.010 nan 8.360 nan 0.000 0.487 78 G N 3.290 112.085 108.800 -0.008 0.000 2.253 78 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.251 78 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.251 78 G C 0.250 175.149 174.900 -0.001 0.000 0.998 78 G CA 0.319 45.418 45.100 -0.001 0.000 0.621 78 G HN 0.722 nan 8.290 nan 0.000 0.524 79 D N 0.383 120.779 120.400 -0.007 0.000 2.440 79 D HA 0.733 5.372 4.640 -0.001 0.000 0.258 79 D C 0.665 176.940 176.300 -0.042 0.000 1.092 79 D CA 0.637 54.640 54.000 0.004 0.000 1.016 79 D CB 1.407 42.243 40.800 0.060 0.000 1.141 79 D HN 0.546 nan 8.370 nan 0.000 0.552 80 T N -1.332 113.206 114.554 -0.027 0.000 2.896 80 T HA 0.603 4.953 4.350 -0.001 0.000 0.297 80 T C -0.140 174.529 174.700 -0.050 0.000 1.108 80 T CA -0.905 61.159 62.100 -0.061 0.000 1.004 80 T CB 0.509 69.357 68.868 -0.033 0.000 1.159 80 T HN 0.272 nan 8.240 nan 0.000 0.499 81 L N 1.201 122.368 121.223 -0.093 0.000 2.456 81 L HA 0.522 4.862 4.340 -0.001 0.000 0.257 81 L C 0.161 177.020 176.870 -0.019 0.000 1.162 81 L CA -0.857 53.949 54.840 -0.057 0.000 0.808 81 L CB 0.461 42.450 42.059 -0.115 0.000 1.136 81 L HN 0.745 nan 8.230 nan 0.000 0.466 82 D N 1.871 122.269 120.400 -0.004 0.000 2.396 82 D HA 0.171 4.811 4.640 -0.001 0.000 0.225 82 D C -1.440 174.827 176.300 -0.054 0.000 1.121 82 D CA -2.183 51.805 54.000 -0.020 0.000 0.853 82 D CB 1.163 41.957 40.800 -0.011 0.000 1.043 82 D HN 0.171 nan 8.370 nan 0.000 0.500 83 P HA -0.198 nan 4.420 nan 0.000 0.219 83 P C 0.820 178.077 177.300 -0.070 0.000 1.144 83 P CA 0.837 63.902 63.100 -0.059 0.000 0.806 83 P CB 0.538 32.214 31.700 -0.040 0.000 0.771 84 E N -0.183 119.979 120.200 -0.063 0.000 2.150 84 E HA -0.070 4.280 4.350 -0.001 0.000 0.193 84 E C 2.197 178.730 176.600 -0.112 0.000 0.985 84 E CA 0.524 56.886 56.400 -0.063 0.000 0.814 84 E CB -0.866 28.810 29.700 -0.039 0.000 0.752 84 E HN 0.154 nan 8.360 nan 0.000 0.466 85 V N 1.360 121.166 119.914 -0.180 0.000 2.233 85 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 85 V C 2.510 178.258 176.094 -0.577 0.000 1.050 85 V CA 2.298 64.364 62.300 -0.390 0.000 1.010 85 V CB -0.494 31.080 31.823 -0.415 0.000 0.637 85 V HN 0.318 nan 8.190 nan 0.000 0.444 86 E N 0.016 119.986 120.200 -0.384 0.000 2.150 86 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 86 E C 2.430 178.985 176.600 -0.074 0.000 0.985 86 E CA 1.209 57.466 56.400 -0.237 0.000 0.814 86 E CB -0.122 29.504 29.700 -0.125 0.000 0.752 86 E HN 0.457 nan 8.360 nan 0.000 0.466 87 R N 0.556 121.016 120.500 -0.067 0.000 2.081 87 R HA -0.152 4.188 4.340 -0.001 0.000 0.235 87 R C 2.558 178.872 176.300 0.022 0.000 1.131 87 R CA 1.625 57.717 56.100 -0.014 0.000 0.960 87 R CB -0.168 30.120 30.300 -0.020 0.000 0.856 87 R HN 0.064 nan 8.270 nan 0.000 0.436 88 R N -0.739 119.775 120.500 0.023 0.000 2.081 88 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 88 R C 1.853 178.280 176.300 0.212 0.000 1.131 88 R CA 1.627 57.784 56.100 0.095 0.000 0.960 88 R CB -0.317 30.042 30.300 0.099 0.000 0.856 88 R HN 0.240 nan 8.270 nan 0.000 0.436 89 Y N 0.546 120.829 120.300 -0.028 0.000 2.163 89 Y HA -0.071 4.480 4.550 0.001 0.000 0.288 89 Y C 2.372 178.252 175.900 -0.034 0.000 1.136 89 Y CA 1.155 59.232 58.100 -0.039 0.000 1.147 89 Y CB -0.584 37.858 38.460 -0.030 0.000 0.987 89 Y HN 0.046 nan 8.280 nan 0.000 0.509 90 R N -0.023 120.570 120.500 0.154 0.000 2.105 90 R HA -0.166 4.174 4.340 -0.001 0.000 0.239 90 R C 1.952 178.279 176.300 0.046 0.000 1.135 90 R CA 1.344 57.490 56.100 0.077 0.000 0.967 90 R CB -0.212 30.119 30.300 0.052 0.000 0.861 90 R HN 0.366 nan 8.270 nan 0.000 0.442 91 N N 0.497 119.225 118.700 0.046 0.000 2.135 91 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 91 N C 1.716 177.232 175.510 0.009 0.000 1.027 91 N CA 1.364 54.429 53.050 0.024 0.000 0.849 91 N CB -0.259 38.242 38.487 0.023 0.000 1.002 91 N HN 0.185 nan 8.380 nan 0.000 0.425 92 A N 1.299 124.123 122.820 0.006 0.000 1.940 92 A HA -0.080 4.239 4.320 -0.001 0.000 0.219 92 A C 2.205 179.756 177.584 -0.055 0.000 1.176 92 A CA 1.078 53.091 52.037 -0.039 0.000 0.631 92 A CB -0.674 18.276 19.000 -0.082 0.000 0.814 92 A HN 0.242 nan 8.150 nan 0.000 0.446 93 L N -0.810 120.391 121.223 -0.038 0.000 2.554 93 L HA 0.043 4.383 4.340 -0.001 0.000 0.226 93 L C 0.550 177.415 176.870 -0.007 0.000 1.137 93 L CA 0.455 55.276 54.840 -0.032 0.000 0.863 93 L CB -0.115 41.934 42.059 -0.017 0.000 0.985 93 L HN 0.316 nan 8.230 nan 0.000 0.451 94 S N 0.481 116.179 115.700 -0.002 0.000 3.783 94 S HA -0.121 4.349 4.470 -0.001 0.000 0.360 94 S C 0.075 174.681 174.600 0.010 0.000 1.006 94 S CA 0.337 58.539 58.200 0.003 0.000 1.115 94 S CB -1.631 61.569 63.200 -0.000 0.000 0.893 94 S HN 0.263 nan 8.310 nan 0.000 0.475 99 C N 0.430 119.736 119.300 0.010 0.000 2.555 99 C HA 0.720 5.179 4.460 -0.001 0.000 0.364 99 C C -1.814 173.189 174.990 0.021 0.000 2.249 99 C CA -0.351 58.676 59.018 0.016 0.000 1.843 99 C CB -0.628 27.120 27.740 0.014 0.000 1.954 99 C HN 0.550 nan 8.230 nan 0.000 0.458 100 P HA 0.323 nan 4.420 nan 0.000 0.278 100 P C -1.414 175.906 177.300 0.035 0.000 1.258 100 P CA 0.129 63.249 63.100 0.033 0.000 0.811 100 P CB 0.552 32.278 31.700 0.043 0.000 1.063 101 D N -0.399 120.021 120.400 0.033 0.000 2.423 101 D HA 0.310 4.949 4.640 -0.001 0.000 0.255 101 D C -0.448 175.878 176.300 0.044 0.000 1.174 101 D CA -0.516 53.504 54.000 0.033 0.000 1.008 101 D CB 0.446 41.261 40.800 0.025 0.000 1.101 101 D HN 0.201 nan 8.370 nan 0.000 0.516 102 I N 2.230 122.826 120.570 0.044 0.000 2.330 102 I HA 0.244 4.413 4.170 -0.001 0.000 0.289 102 I C -0.016 176.132 176.117 0.052 0.000 1.001 102 I CA -0.700 60.635 61.300 0.058 0.000 1.193 102 I CB 1.030 39.068 38.000 0.063 0.000 1.345 102 I HN 0.285 nan 8.210 nan 0.000 0.461 103 I N 6.540 127.148 120.570 0.062 0.000 2.575 103 I HA 0.203 4.372 4.170 -0.001 0.000 0.285 103 I C 0.363 176.523 176.117 0.072 0.000 1.085 103 I CA -0.281 61.053 61.300 0.058 0.000 1.403 103 I CB 0.362 38.398 38.000 0.060 0.000 1.409 103 I HN 0.427 nan 8.210 nan 0.000 0.557 104 R N 7.217 127.748 120.500 0.052 0.000 2.439 104 R HA 0.567 4.906 4.340 -0.001 0.000 0.310 104 R C -0.771 175.564 176.300 0.058 0.000 0.955 104 R CA -0.665 55.465 56.100 0.049 0.000 0.853 104 R CB 1.889 32.187 30.300 -0.004 0.000 1.171 104 R HN 0.628 nan 8.270 nan 0.000 0.449 105 I N -0.442 120.193 120.570 0.109 0.000 2.693 105 I HA 0.445 4.615 4.170 -0.001 0.000 0.303 105 I C 0.105 176.276 176.117 0.090 0.000 1.025 105 I CA -1.402 59.962 61.300 0.105 0.000 1.086 105 I CB 1.867 39.947 38.000 0.133 0.000 1.268 105 I HN 0.422 nan 8.210 nan 0.000 0.440 106 N N 3.645 122.383 118.700 0.063 0.000 2.395 106 N HA -0.006 4.734 4.740 -0.001 0.000 0.246 106 N C 0.960 176.468 175.510 -0.003 0.000 1.246 106 N CA -0.270 52.799 53.050 0.032 0.000 0.879 106 N CB 0.749 39.280 38.487 0.073 0.000 1.098 106 N HN 0.845 nan 8.380 nan 0.000 0.444 107 R N 0.802 121.220 120.500 -0.137 0.000 2.159 107 R HA -0.271 4.069 4.340 -0.001 0.000 0.249 107 R C 1.013 176.894 176.300 -0.698 0.000 1.136 107 R CA 2.219 58.051 56.100 -0.447 0.000 0.951 107 R CB -0.446 29.543 30.300 -0.519 0.000 0.876 107 R HN 0.720 nan 8.270 nan 0.000 0.440 108 F N -0.083 119.786 119.950 -0.135 0.000 2.293 108 F HA 0.093 4.620 4.527 -0.000 0.000 0.297 108 F C 2.515 178.369 175.800 0.090 0.000 1.089 108 F CA 0.892 58.914 58.000 0.038 0.000 1.377 108 F CB -0.504 38.580 39.000 0.139 0.000 1.051 108 F HN 0.189 nan 8.300 nan 0.000 0.511 109 A N -0.442 122.511 122.820 0.221 0.000 1.930 109 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 109 A C 2.098 179.773 177.584 0.152 0.000 1.175 109 A CA 1.175 53.313 52.037 0.169 0.000 0.627 109 A CB -1.310 17.767 19.000 0.127 0.000 0.815 109 A HN 0.388 nan 8.150 nan 0.000 0.443 110 F N -0.704 119.238 119.950 -0.014 0.000 2.134 110 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 110 F C 2.158 178.049 175.800 0.150 0.000 1.097 110 F CA 1.750 59.756 58.000 0.010 0.000 1.264 110 F CB -0.285 38.667 39.000 -0.080 0.000 1.001 110 F HN 0.370 nan 8.300 nan 0.000 0.479 111 Y N 0.103 120.642 120.300 0.399 0.000 2.181 111 Y HA -0.235 4.314 4.550 -0.001 0.000 0.288 111 Y C 2.521 178.519 175.900 0.163 0.000 1.146 111 Y CA 0.654 58.930 58.100 0.292 0.000 1.164 111 Y CB -0.345 38.244 38.460 0.216 0.000 0.982 111 Y HN 0.001 nan 8.280 nan 0.000 0.515 112 E N 0.461 120.841 120.200 0.301 0.000 2.058 112 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 112 E C 2.098 178.753 176.600 0.093 0.000 0.997 112 E CA 1.138 57.642 56.400 0.174 0.000 0.801 112 E CB -0.377 29.408 29.700 0.141 0.000 0.746 112 E HN 0.425 nan 8.360 nan 0.000 0.450 113 R N 0.327 120.845 120.500 0.030 0.000 2.148 113 R HA -0.002 4.338 4.340 -0.001 0.000 0.223 113 R C 2.086 178.354 176.300 -0.053 0.000 1.088 113 R CA 1.024 57.094 56.100 -0.050 0.000 0.985 113 R CB -0.059 30.151 30.300 -0.150 0.000 0.880 113 R HN 0.113 nan 8.270 nan 0.000 0.451 114 A N 0.435 123.251 122.820 -0.006 0.000 2.066 114 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 114 A C 1.804 179.452 177.584 0.107 0.000 1.157 114 A CA 0.856 52.944 52.037 0.086 0.000 0.670 114 A CB -0.182 19.044 19.000 0.377 0.000 0.804 114 A HN 0.458 nan 8.150 nan 0.000 0.453 115 Q N -0.440 119.417 119.800 0.095 0.000 2.224 115 Q HA -0.056 4.284 4.340 -0.001 0.000 0.203 115 Q C 0.843 176.862 176.000 0.032 0.000 0.970 115 Q CA 0.897 56.738 55.803 0.063 0.000 0.865 115 Q CB 0.002 28.776 28.738 0.060 0.000 0.922 115 Q HN 0.347 nan 8.270 nan 0.000 0.445 116 K N -0.135 120.280 120.400 0.026 0.000 2.397 116 K HA 0.301 4.620 4.320 -0.001 0.000 0.202 116 K C 0.083 176.694 176.600 0.018 0.000 1.022 116 K CA -0.059 56.235 56.287 0.013 0.000 1.141 116 K CB 0.728 33.235 32.500 0.012 0.000 0.857 116 K HN 0.055 nan 8.250 nan 0.000 0.514 117 A N 0.405 123.238 122.820 0.023 0.000 2.313 117 A HA 0.233 4.553 4.320 -0.001 0.000 0.261 117 A C 0.827 178.452 177.584 0.069 0.000 1.090 117 A CA -0.376 51.689 52.037 0.047 0.000 0.807 117 A CB 0.069 19.084 19.000 0.026 0.000 1.055 117 A HN 0.235 nan 8.150 nan 0.000 0.492 118 F N 0.773 120.712 119.950 -0.019 0.000 2.186 118 F HA 0.309 4.838 4.527 0.002 0.000 0.299 118 F C 0.989 176.771 175.800 -0.029 0.000 1.090 118 F CA 1.602 59.594 58.000 -0.014 0.000 1.307 118 F CB 0.046 39.048 39.000 0.003 0.000 1.019 118 F HN 0.787 nan 8.300 nan 0.000 0.489 119 A N -0.515 122.402 122.820 0.162 0.000 2.586 119 A HA 0.598 4.917 4.320 -0.001 0.000 0.291 119 A C -1.554 176.006 177.584 -0.041 0.000 1.062 119 A CA -0.651 51.414 52.037 0.047 0.000 0.666 119 A CB 0.551 19.631 19.000 0.133 0.000 1.281 119 A HN 0.045 nan 8.150 nan 0.000 0.421 120 I N 0.955 121.480 120.570 -0.075 0.000 2.466 120 I HA 0.462 4.632 4.170 -0.001 0.000 0.289 120 I C -0.968 175.047 176.117 -0.170 0.000 1.026 120 I CA -0.994 60.237 61.300 -0.115 0.000 1.078 120 I CB 2.100 40.104 38.000 0.007 0.000 1.249 120 I HN 0.308 nan 8.210 nan 0.000 0.429 121 V N 7.084 126.825 119.914 -0.289 0.000 2.311 121 V HA 0.351 4.471 4.120 -0.001 0.000 0.275 121 V C 0.023 176.043 176.094 -0.123 0.000 1.022 121 V CA -0.527 61.633 62.300 -0.233 0.000 0.830 121 V CB 1.737 33.328 31.823 -0.388 0.000 1.012 121 V HN 0.562 nan 8.190 nan 0.000 0.452 122 I N 6.102 126.634 120.570 -0.063 0.000 2.337 122 I HA 0.421 4.591 4.170 -0.001 0.000 0.291 122 I C 0.979 177.098 176.117 0.003 0.000 1.046 122 I CA 0.252 61.542 61.300 -0.018 0.000 1.324 122 I CB 1.088 39.079 38.000 -0.015 0.000 1.409 122 I HN 0.837 nan 8.210 nan 0.000 0.494 123 T N 2.566 117.128 114.554 0.014 0.000 2.888 123 T HA 0.446 4.795 4.350 -0.001 0.000 0.283 123 T C 0.933 175.627 174.700 -0.010 0.000 1.013 123 T CA -0.183 61.927 62.100 0.017 0.000 0.938 123 T CB 1.303 70.190 68.868 0.032 0.000 1.298 123 T HN 0.620 nan 8.240 nan 0.000 0.580 124 G N -0.610 108.183 108.800 -0.011 0.000 3.434 124 G HA2 0.229 4.189 3.960 -0.001 0.000 0.258 124 G HA3 0.229 4.189 3.960 -0.001 0.000 0.258 124 G C 0.190 175.067 174.900 -0.038 0.000 1.128 124 G CA -0.314 44.770 45.100 -0.028 0.000 0.792 124 G HN 0.768 nan 8.290 nan 0.000 0.539 125 E N 1.069 121.253 120.200 -0.028 0.000 2.406 125 E HA 0.138 4.487 4.350 -0.001 0.000 0.258 125 E C 1.381 177.943 176.600 -0.063 0.000 1.043 125 E CA -0.057 56.340 56.400 -0.004 0.000 0.929 125 E CB 0.378 30.109 29.700 0.051 0.000 0.969 125 E HN 0.100 nan 8.360 nan 0.000 0.462 126 R N 3.060 123.544 120.500 -0.027 0.000 2.334 126 R HA 0.250 4.590 4.340 -0.001 0.000 0.216 126 R C 0.072 176.429 176.300 0.094 0.000 0.905 126 R CA 0.295 56.394 56.100 -0.002 0.000 1.064 126 R CB -0.020 30.306 30.300 0.043 0.000 1.046 126 R HN 0.443 nan 8.270 nan 0.000 0.508 127 A N 2.042 124.894 122.820 0.053 0.000 2.477 127 A HA 0.109 4.428 4.320 -0.001 0.000 0.246 127 A C 0.258 177.864 177.584 0.037 0.000 1.078 127 A CA -0.120 51.943 52.037 0.042 0.000 0.770 127 A CB 0.306 19.315 19.000 0.014 0.000 1.011 127 A HN 0.072 nan 8.150 nan 0.000 0.494 128 K N 1.145 121.545 120.400 -0.001 0.000 2.436 128 K HA 0.148 4.467 4.320 -0.001 0.000 0.275 128 K C -0.849 175.702 176.600 -0.083 0.000 0.999 128 K CA 0.435 56.635 56.287 -0.146 0.000 0.980 128 K CB -0.094 32.304 32.500 -0.170 0.000 0.919 128 K HN 0.659 nan 8.250 nan 0.000 0.484 129 Y N -0.470 119.819 120.300 -0.020 0.000 3.168 129 Y HA -0.237 4.312 4.550 -0.002 0.000 0.207 129 Y C 1.118 176.964 175.900 -0.090 0.000 1.280 129 Y CA 0.296 58.343 58.100 -0.087 0.000 1.235 129 Y CB -1.822 36.571 38.460 -0.112 0.000 1.370 129 Y HN 0.919 nan 8.280 nan 0.000 0.537 130 G N -0.202 108.622 108.800 0.041 0.000 3.141 130 G HA2 0.002 3.962 3.960 -0.001 0.000 0.218 130 G HA3 0.002 3.962 3.960 -0.001 0.000 0.218 130 G C 0.465 175.474 174.900 0.181 0.000 1.170 130 G CA -0.310 44.861 45.100 0.119 0.000 0.769 130 G HN 0.317 nan 8.290 nan 0.000 0.546 131 N N 0.701 119.395 118.700 -0.010 0.000 2.513 131 N HA 0.287 5.026 4.740 -0.001 0.000 0.268 131 N C -0.924 174.607 175.510 0.036 0.000 1.180 131 N CA 0.209 53.179 53.050 -0.134 0.000 0.948 131 N CB 2.233 40.376 38.487 -0.573 0.000 1.083 131 N HN 0.202 nan 8.380 nan 0.000 0.455 132 I N 1.706 122.369 120.570 0.155 0.000 2.656 132 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 132 I C -1.545 174.723 176.117 0.251 0.000 1.144 132 I CA -0.825 60.620 61.300 0.241 0.000 1.038 132 I CB 2.006 40.117 38.000 0.187 0.000 1.244 132 I HN 0.343 nan 8.210 nan 0.000 0.420 133 L N 7.665 129.039 121.223 0.251 0.000 2.322 133 L HA 0.622 4.961 4.340 -0.001 0.000 0.281 133 L C -1.765 175.178 176.870 0.122 0.000 1.014 133 L CA -0.621 54.297 54.840 0.130 0.000 0.815 133 L CB 1.424 43.481 42.059 -0.002 0.000 1.247 133 L HN 0.550 nan 8.230 nan 0.000 0.421 134 L N 5.188 126.482 121.223 0.117 0.000 2.334 134 L HA 0.523 4.862 4.340 -0.001 0.000 0.276 134 L C -0.396 176.608 176.870 0.224 0.000 1.014 134 L CA -0.154 54.778 54.840 0.152 0.000 0.815 134 L CB 1.702 43.801 42.059 0.066 0.000 1.268 134 L HN 0.499 nan 8.230 nan 0.000 0.428 135 K N 2.809 123.372 120.400 0.271 0.000 2.307 135 K HA 0.360 4.679 4.320 -0.001 0.000 0.263 135 K C -0.613 176.143 176.600 0.260 0.000 0.973 135 K CA -0.749 55.678 56.287 0.234 0.000 0.846 135 K CB 1.135 33.715 32.500 0.134 0.000 1.100 135 K HN 0.481 nan 8.250 nan 0.000 0.438 136 K N 2.160 122.658 120.400 0.164 0.000 2.326 136 K HA 0.197 4.516 4.320 -0.001 0.000 0.275 136 K C 0.113 176.670 176.600 -0.071 0.000 1.018 136 K CA -0.119 56.014 56.287 -0.257 0.000 0.962 136 K CB 0.924 33.160 32.500 -0.441 0.000 0.953 136 K HN 0.801 nan 8.250 nan 0.000 0.475 137 G N 1.357 110.051 108.800 -0.177 0.000 2.782 137 G HA2 0.327 4.287 3.960 -0.001 0.000 0.201 137 G HA3 0.327 4.287 3.960 -0.001 0.000 0.201 137 G C -1.022 173.693 174.900 -0.308 0.000 1.374 137 G CA -0.635 44.405 45.100 -0.101 0.000 1.039 137 G HN 0.449 nan 8.290 nan 0.000 0.576 138 V N 1.085 120.761 119.914 -0.398 0.000 2.333 138 V HA 0.280 4.399 4.120 -0.001 0.000 0.274 138 V C 0.242 176.219 176.094 -0.195 0.000 1.028 138 V CA -0.538 61.558 62.300 -0.339 0.000 0.851 138 V CB 0.763 32.372 31.823 -0.357 0.000 1.000 138 V HN 0.628 nan 8.190 nan 0.000 0.456 139 T N 8.145 122.596 114.554 -0.172 0.000 2.792 139 T HA 0.143 4.492 4.350 -0.001 0.000 0.286 139 T C -1.035 173.612 174.700 -0.088 0.000 0.970 139 T CA -0.393 61.630 62.100 -0.128 0.000 1.187 139 T CB 0.147 68.946 68.868 -0.116 0.000 0.915 139 T HN 0.682 nan 8.240 nan 0.000 0.529 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 140 P CB 0.000 31.677 31.700 -0.039 0.000 0.726