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 3eba_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG SVQAGGSLRL ScSASGYTYI SGWFRQAPGK GLEWVAAIRS DATA SEQUENCE SDGTTYYADS VKGRFTISQD NAKNTVYLQM NSLKPEDTAM YYcAATEVAG DATA SEQUENCE WPLDIGIYDY WGQGTQVTVS SH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.883 176.000 -0.195 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 1 Q CB 0.000 28.804 28.738 0.109 0.000 1.108 2 V N 2.989 122.590 119.914 -0.523 0.000 2.407 2 V HA 0.460 4.579 4.120 -0.001 0.000 0.291 2 V C -0.920 174.906 176.094 -0.446 0.000 1.018 2 V CA -0.677 61.236 62.300 -0.644 0.000 0.842 2 V CB 1.476 32.681 31.823 -1.029 0.000 0.996 2 V HN 0.302 nan 8.190 nan 0.000 0.426 3 Q N 4.416 124.095 119.800 -0.203 0.000 2.230 3 Q HA 0.653 4.993 4.340 -0.001 0.000 0.253 3 Q C -0.926 175.027 176.000 -0.077 0.000 0.919 3 Q CA -0.361 55.394 55.803 -0.080 0.000 0.908 3 Q CB 2.697 31.415 28.738 -0.034 0.000 1.245 3 Q HN 0.626 nan 8.270 nan 0.000 0.437 4 L N 1.849 123.059 121.223 -0.023 0.000 2.349 4 L HA 0.537 4.876 4.340 -0.001 0.000 0.278 4 L C -0.654 176.219 176.870 0.005 0.000 0.996 4 L CA -0.982 53.837 54.840 -0.035 0.000 0.825 4 L CB 1.867 43.899 42.059 -0.045 0.000 1.243 4 L HN 0.185 nan 8.230 nan 0.000 0.412 5 V N 2.843 122.755 119.914 -0.005 0.000 2.384 5 V HA 0.349 4.468 4.120 -0.001 0.000 0.287 5 V C -0.003 176.113 176.094 0.037 0.000 1.020 5 V CA -0.678 61.636 62.300 0.024 0.000 0.850 5 V CB 1.718 33.552 31.823 0.019 0.000 0.987 5 V HN 0.717 nan 8.190 nan 0.000 0.436 6 E N 2.702 122.943 120.200 0.068 0.000 2.250 6 E HA 0.812 5.161 4.350 -0.001 0.000 0.265 6 E C -0.373 176.282 176.600 0.092 0.000 1.033 6 E CA -0.446 56.021 56.400 0.112 0.000 0.888 6 E CB 2.029 31.824 29.700 0.157 0.000 1.151 6 E HN 0.837 nan 8.360 nan 0.000 0.412 7 S N -1.192 114.570 115.700 0.105 0.000 2.615 7 S HA 0.624 5.093 4.470 -0.001 0.000 0.268 7 S C 0.394 175.023 174.600 0.049 0.000 1.146 7 S CA -0.344 57.894 58.200 0.064 0.000 0.818 7 S CB 1.373 64.607 63.200 0.056 0.000 1.111 7 S HN 0.880 nan 8.310 nan 0.000 0.465 8 G N -0.439 108.367 108.800 0.009 0.000 2.195 8 G HA2 0.067 4.026 3.960 -0.001 0.000 0.224 8 G HA3 0.067 4.026 3.960 -0.001 0.000 0.224 8 G C 0.773 175.626 174.900 -0.078 0.000 0.990 8 G CA 0.211 45.291 45.100 -0.033 0.000 0.639 8 G HN 1.665 nan 8.290 nan 0.000 0.514 9 G N -0.264 108.500 108.800 -0.061 0.000 2.684 9 G HA2 0.705 4.665 3.960 -0.001 0.000 0.255 9 G HA3 0.705 4.665 3.960 -0.001 0.000 0.255 9 G C 0.565 175.422 174.900 -0.071 0.000 1.219 9 G CA 0.793 45.843 45.100 -0.084 0.000 0.901 9 G HN 1.684 nan 8.290 nan 0.000 0.548 10 G N -1.976 106.780 108.800 -0.073 0.000 0.000 10 G HA2 0.477 4.437 3.960 -0.001 0.000 0.000 10 G HA3 0.477 4.437 3.960 -0.001 0.000 0.000 10 G C -1.241 173.630 174.900 -0.049 0.000 0.000 10 G CA 0.276 45.342 45.100 -0.056 0.000 0.000 10 G HN 1.137 nan 8.290 nan 0.000 0.000 11 S N -0.654 115.024 115.700 -0.037 0.000 2.498 11 S HA 0.743 5.213 4.470 -0.001 0.000 0.317 11 S C -0.017 174.564 174.600 -0.031 0.000 1.090 11 S CA 0.044 58.228 58.200 -0.027 0.000 1.089 11 S CB 0.633 63.825 63.200 -0.014 0.000 0.997 11 S HN 1.879 nan 8.310 nan 0.000 0.470 12 V N 1.361 121.256 119.914 -0.032 0.000 3.155 12 V HA 1.011 5.131 4.120 -0.001 0.000 0.313 12 V C -0.066 176.016 176.094 -0.020 0.000 1.162 12 V CA -0.774 61.506 62.300 -0.032 0.000 1.048 12 V CB 0.791 32.586 31.823 -0.047 0.000 1.092 12 V HN 0.929 nan 8.190 nan 0.000 0.447 13 Q N 0.319 120.108 119.800 -0.019 0.000 2.221 13 Q HA 0.832 5.171 4.340 -0.001 0.000 0.242 13 Q C 0.466 176.459 176.000 -0.011 0.000 0.940 13 Q CA -0.651 55.145 55.803 -0.012 0.000 0.896 13 Q CB 0.979 29.710 28.738 -0.013 0.000 1.226 13 Q HN 2.438 nan 8.270 nan 0.000 0.463 14 A N -0.154 122.664 122.820 -0.004 0.000 2.565 14 A HA 0.487 4.806 4.320 -0.001 0.000 0.237 14 A C 1.657 179.238 177.584 -0.005 0.000 1.053 14 A CA 1.181 53.217 52.037 -0.001 0.000 0.755 14 A CB -0.798 18.203 19.000 0.002 0.000 0.980 14 A HN 2.631 nan 8.150 nan 0.000 0.506 15 G N 1.362 110.160 108.800 -0.002 0.000 2.199 15 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.254 15 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.254 15 G C 1.016 175.907 174.900 -0.015 0.000 0.982 15 G CA 0.567 45.663 45.100 -0.007 0.000 0.632 15 G HN 1.977 nan 8.290 nan 0.000 0.529 16 G N -0.408 108.380 108.800 -0.020 0.000 2.653 16 G HA2 0.574 4.534 3.960 -0.001 0.000 0.265 16 G HA3 0.574 4.534 3.960 -0.001 0.000 0.265 16 G C 0.045 174.913 174.900 -0.053 0.000 1.237 16 G CA 0.820 45.898 45.100 -0.036 0.000 0.946 16 G HN 1.063 nan 8.290 nan 0.000 0.522 17 S N -1.365 114.290 115.700 -0.075 0.000 2.570 17 S HA 0.739 5.209 4.470 -0.001 0.000 0.286 17 S C -0.727 173.788 174.600 -0.142 0.000 1.099 17 S CA -0.446 57.689 58.200 -0.108 0.000 0.913 17 S CB 1.763 64.907 63.200 -0.092 0.000 1.085 17 S HN 0.501 nan 8.310 nan 0.000 0.480 18 L N 1.257 122.357 121.223 -0.205 0.000 2.479 18 L HA 0.656 4.995 4.340 -0.001 0.000 0.255 18 L C -0.740 175.971 176.870 -0.265 0.000 1.026 18 L CA -0.746 53.960 54.840 -0.224 0.000 0.842 18 L CB 2.425 44.322 42.059 -0.271 0.000 1.444 18 L HN 0.559 nan 8.230 nan 0.000 0.409 19 R N 1.915 122.281 120.500 -0.224 0.000 2.507 19 R HA 0.555 4.894 4.340 -0.001 0.000 0.298 19 R C -1.799 174.402 176.300 -0.165 0.000 1.087 19 R CA -0.511 55.464 56.100 -0.208 0.000 0.917 19 R CB 1.009 31.219 30.300 -0.150 0.000 1.173 19 R HN 0.543 nan 8.270 nan 0.000 0.472 20 L N 2.714 123.772 121.223 -0.276 0.000 2.350 20 L HA 0.458 4.798 4.340 -0.001 0.000 0.275 20 L C -0.007 176.900 176.870 0.062 0.000 1.099 20 L CA -0.530 54.181 54.840 -0.215 0.000 0.808 20 L CB 1.776 43.475 42.059 -0.600 0.000 1.149 20 L HN 0.578 nan 8.230 nan 0.000 0.442 21 S N 0.941 116.776 115.700 0.225 0.000 2.536 21 S HA 0.443 4.913 4.470 -0.001 0.000 0.298 21 S C -0.936 173.822 174.600 0.262 0.000 1.083 21 S CA -0.563 57.792 58.200 0.257 0.000 0.995 21 S CB 1.990 65.323 63.200 0.222 0.000 1.058 21 S HN 0.715 nan 8.310 nan 0.000 0.488 22 c N 4.102 122.754 118.600 0.087 0.000 2.654 22 c HA 0.631 5.200 4.570 -0.001 0.000 0.315 22 c C 0.072 174.084 174.090 -0.130 0.000 1.054 22 c CA -0.712 55.594 56.329 -0.039 0.000 1.419 22 c CB -1.253 41.106 42.510 -0.251 0.000 1.889 22 c HN 0.900 nan 8.230 nan 0.000 0.447 23 S N 4.351 120.002 115.700 -0.082 0.000 2.475 23 S HA 0.779 5.248 4.470 -0.001 0.000 0.281 23 S C 0.003 174.552 174.600 -0.085 0.000 1.198 23 S CA -0.241 57.907 58.200 -0.086 0.000 1.063 23 S CB 1.531 64.707 63.200 -0.040 0.000 0.972 23 S HN 1.339 nan 8.310 nan 0.000 0.486 24 A N 2.404 125.163 122.820 -0.101 0.000 2.312 24 A HA 0.670 4.989 4.320 -0.001 0.000 0.328 24 A C 0.944 178.477 177.584 -0.086 0.000 1.158 24 A CA -0.454 51.517 52.037 -0.110 0.000 0.821 24 A CB 0.919 19.834 19.000 -0.142 0.000 1.170 24 A HN 1.348 nan 8.150 nan 0.000 0.490 25 S N 0.764 116.406 115.700 -0.097 0.000 2.556 25 S HA 0.471 4.940 4.470 -0.001 0.000 0.216 25 S C 0.739 175.298 174.600 -0.069 0.000 0.970 25 S CA 0.399 58.556 58.200 -0.071 0.000 0.912 25 S CB -0.201 62.958 63.200 -0.068 0.000 0.790 25 S HN 1.654 nan 8.310 nan 0.000 0.504 26 G N -0.146 108.598 108.800 -0.092 0.000 2.663 26 G HA2 0.454 4.414 3.960 -0.001 0.000 0.299 26 G HA3 0.454 4.414 3.960 -0.001 0.000 0.299 26 G C -1.719 173.168 174.900 -0.022 0.000 1.372 26 G CA -1.039 44.031 45.100 -0.049 0.000 0.781 26 G HN 0.185 nan 8.290 nan 0.000 0.491 27 Y N 1.560 121.825 120.300 -0.059 0.000 2.610 27 Y HA 0.438 4.988 4.550 -0.001 0.000 0.332 27 Y C 0.748 176.640 175.900 -0.014 0.000 1.201 27 Y CA 0.581 58.667 58.100 -0.023 0.000 1.465 27 Y CB 0.689 39.150 38.460 0.001 0.000 1.283 27 Y HN 0.623 nan 8.280 nan 0.000 0.563 28 T N 3.641 117.649 114.554 -0.910 0.000 2.893 28 T HA 0.245 4.594 4.350 -0.001 0.000 0.293 28 T C -0.247 173.954 174.700 -0.831 0.000 1.027 28 T CA -0.653 61.062 62.100 -0.642 0.000 0.988 28 T CB 1.307 69.979 68.868 -0.326 0.000 1.043 28 T HN 0.736 nan 8.240 nan 0.000 0.461 29 Y N 3.197 123.182 120.300 -0.524 0.000 2.217 29 Y HA 0.545 5.094 4.550 -0.001 0.000 0.286 29 Y C 0.265 176.065 175.900 -0.167 0.000 1.117 29 Y CA -0.109 57.828 58.100 -0.273 0.000 1.113 29 Y CB 0.272 38.694 38.460 -0.062 0.000 1.053 29 Y HN 0.674 nan 8.280 nan 0.000 0.501 30 I N 0.842 121.268 120.570 -0.239 0.000 2.441 30 I HA 0.320 4.490 4.170 -0.001 0.000 0.295 30 I C -0.554 175.460 176.117 -0.172 0.000 0.994 30 I CA -0.563 60.562 61.300 -0.293 0.000 1.144 30 I CB 1.787 39.605 38.000 -0.303 0.000 1.314 30 I HN -0.035 nan 8.210 nan 0.000 0.445 31 S N 2.794 118.453 115.700 -0.068 0.000 2.536 31 S HA 0.876 5.345 4.470 -0.001 0.000 0.298 31 S C -0.147 174.515 174.600 0.104 0.000 1.083 31 S CA -0.681 57.512 58.200 -0.012 0.000 0.995 31 S CB 2.145 65.272 63.200 -0.122 0.000 1.058 31 S HN 0.862 nan 8.310 nan 0.000 0.488 32 G N 0.414 109.243 108.800 0.048 0.000 2.695 32 G HA2 0.673 4.632 3.960 -0.001 0.000 0.290 32 G HA3 0.673 4.632 3.960 -0.001 0.000 0.290 32 G C -2.382 172.267 174.900 -0.418 0.000 1.410 32 G CA -0.726 44.318 45.100 -0.093 0.000 0.844 32 G HN 0.562 nan 8.290 nan 0.000 0.478 33 W N -0.436 120.683 121.300 -0.302 0.000 2.702 33 W HA 0.754 5.414 4.660 -0.001 0.000 0.331 33 W C -1.174 175.111 176.519 -0.391 0.000 1.049 33 W CA -0.589 56.674 57.345 -0.135 0.000 1.230 33 W CB 2.210 31.635 29.460 -0.058 0.000 1.408 33 W HN 0.310 nan 8.180 nan 0.000 0.492 34 F N 1.844 121.917 119.950 0.204 0.000 2.588 34 F HA 0.656 5.182 4.527 -0.001 0.000 0.314 34 F C 0.204 176.071 175.800 0.112 0.000 1.069 34 F CA -1.573 56.514 58.000 0.144 0.000 0.931 34 F CB 1.860 40.999 39.000 0.230 0.000 1.260 34 F HN 0.233 nan 8.300 nan 0.000 0.465 35 R N 1.097 121.661 120.500 0.107 0.000 2.854 35 R HA 0.792 5.132 4.340 -0.001 0.000 0.271 35 R C -1.642 174.658 176.300 0.000 0.000 0.996 35 R CA -1.000 54.947 56.100 -0.255 0.000 0.961 35 R CB 2.574 32.516 30.300 -0.596 0.000 1.182 35 R HN 0.744 nan 8.270 nan 0.000 0.479 36 Q N 1.591 121.385 119.800 -0.011 0.000 2.281 36 Q HA 0.496 4.836 4.340 -0.001 0.000 0.263 36 Q C -1.768 174.258 176.000 0.043 0.000 0.989 36 Q CA -0.586 55.259 55.803 0.069 0.000 0.852 36 Q CB 2.417 31.256 28.738 0.168 0.000 1.337 36 Q HN 0.883 nan 8.270 nan 0.000 0.418 37 A N 4.413 127.252 122.820 0.031 0.000 2.286 37 A HA 0.698 5.017 4.320 -0.001 0.000 0.286 37 A C -2.442 175.165 177.584 0.038 0.000 1.097 37 A CA -1.490 50.567 52.037 0.033 0.000 0.821 37 A CB 0.172 19.189 19.000 0.028 0.000 1.076 37 A HN 0.584 nan 8.150 nan 0.000 0.490 38 P HA 0.208 nan 4.420 nan 0.000 0.261 38 P C 0.934 178.247 177.300 0.022 0.000 1.183 38 P CA 2.085 65.204 63.100 0.032 0.000 0.761 38 P CB 0.461 32.178 31.700 0.029 0.000 0.785 39 G N 1.500 110.310 108.800 0.016 0.000 2.168 39 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.263 39 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.263 39 G C 0.320 175.222 174.900 0.004 0.000 0.977 39 G CA 0.188 45.292 45.100 0.006 0.000 0.659 39 G HN 0.465 nan 8.290 nan 0.000 0.533 40 K N -0.158 120.247 120.400 0.008 0.000 2.312 40 K HA 0.747 5.066 4.320 -0.001 0.000 0.236 40 K C 0.903 177.503 176.600 0.000 0.000 1.079 40 K CA -0.066 56.225 56.287 0.007 0.000 0.900 40 K CB 0.333 32.842 32.500 0.016 0.000 1.297 40 K HN 0.372 nan 8.250 nan 0.000 0.498 41 G N 0.129 108.932 108.800 0.005 0.000 2.528 41 G HA2 0.462 4.421 3.960 -0.001 0.000 0.289 41 G HA3 0.462 4.421 3.960 -0.001 0.000 0.289 41 G C -0.462 174.451 174.900 0.021 0.000 1.192 41 G CA -0.680 44.419 45.100 -0.002 0.000 0.921 41 G HN 0.274 nan 8.290 nan 0.000 0.512 42 L N 0.896 122.126 121.223 0.012 0.000 2.367 42 L HA 0.304 4.643 4.340 -0.001 0.000 0.275 42 L C -0.151 176.833 176.870 0.190 0.000 1.129 42 L CA -0.272 54.617 54.840 0.083 0.000 0.839 42 L CB 0.923 42.970 42.059 -0.020 0.000 1.133 42 L HN 0.333 nan 8.230 nan 0.000 0.453 43 E N 2.460 122.807 120.200 0.245 0.000 2.210 43 E HA 0.124 4.474 4.350 -0.001 0.000 0.266 43 E C -1.172 175.585 176.600 0.261 0.000 0.883 43 E CA -0.697 55.841 56.400 0.231 0.000 0.761 43 E CB 1.871 31.641 29.700 0.118 0.000 1.156 43 E HN 0.384 nan 8.360 nan 0.000 0.412 44 W N 3.820 125.119 121.300 -0.001 0.000 2.210 44 W HA 0.121 4.781 4.660 -0.000 0.000 0.330 44 W C 0.125 176.498 176.519 -0.244 0.000 1.334 44 W CA 0.202 57.305 57.345 -0.403 0.000 1.227 44 W CB 0.589 29.820 29.460 -0.382 0.000 1.178 44 W HN 0.290 nan 8.180 nan 0.000 0.560 45 V N 4.410 123.659 119.914 -1.108 0.000 2.996 45 V HA 0.519 4.639 4.120 -0.001 0.000 0.235 45 V C 0.648 175.994 176.094 -1.246 0.000 1.205 45 V CA 0.746 62.578 62.300 -0.781 0.000 1.225 45 V CB -0.452 31.259 31.823 -0.188 0.000 0.995 45 V HN 0.736 nan 8.190 nan 0.000 0.484 46 A N -0.834 121.110 122.820 -1.461 0.000 2.586 46 A HA 0.932 5.251 4.320 -0.001 0.000 0.291 46 A C -1.318 176.023 177.584 -0.405 0.000 1.062 46 A CA 0.119 51.577 52.037 -0.965 0.000 0.666 46 A CB 1.290 20.082 19.000 -0.347 0.000 1.281 46 A HN 1.059 nan 8.150 nan 0.000 0.421 47 A N -0.092 122.740 122.820 0.021 0.000 2.610 47 A HA 0.868 5.187 4.320 -0.001 0.000 0.291 47 A C -1.446 176.282 177.584 0.239 0.000 1.086 47 A CA -0.048 52.126 52.037 0.229 0.000 0.677 47 A CB 1.053 20.302 19.000 0.415 0.000 1.278 47 A HN 2.134 nan 8.150 nan 0.000 0.414 48 I N 0.138 120.818 120.570 0.184 0.000 2.692 48 I HA 0.554 4.724 4.170 -0.001 0.000 0.293 48 I C -0.641 175.512 176.117 0.060 0.000 1.200 48 I CA -0.636 60.755 61.300 0.152 0.000 1.036 48 I CB 1.757 39.807 38.000 0.084 0.000 1.258 48 I HN 0.816 nan 8.210 nan 0.000 0.421 49 R N 4.133 124.670 120.500 0.061 0.000 2.207 49 R HA 0.291 4.631 4.340 -0.001 0.000 0.334 49 R C 1.015 177.232 176.300 -0.138 0.000 1.013 49 R CA 0.268 56.285 56.100 -0.139 0.000 0.858 49 R CB 1.241 31.496 30.300 -0.074 0.000 1.094 49 R HN 0.840 nan 8.270 nan 0.000 0.457 50 S N 1.863 117.433 115.700 -0.215 0.000 2.419 50 S HA -0.190 4.280 4.470 -0.001 0.000 0.233 50 S C 1.720 176.312 174.600 -0.012 0.000 1.016 50 S CA 1.348 59.493 58.200 -0.091 0.000 0.974 50 S CB -0.158 62.983 63.200 -0.098 0.000 0.786 50 S HN 0.734 nan 8.310 nan 0.000 0.492 51 S N 3.259 118.945 115.700 -0.024 0.000 2.345 51 S HA -0.158 4.311 4.470 -0.001 0.000 0.220 51 S C 1.466 176.107 174.600 0.068 0.000 1.031 51 S CA 1.204 59.460 58.200 0.094 0.000 0.996 51 S CB -0.779 62.540 63.200 0.198 0.000 0.882 51 S HN 0.800 nan 8.310 nan 0.000 0.445 52 D N -0.571 119.855 120.400 0.044 0.000 2.433 52 D HA 0.311 4.951 4.640 -0.001 0.000 0.211 52 D C 1.344 177.664 176.300 0.034 0.000 1.114 52 D CA 0.491 54.519 54.000 0.047 0.000 0.837 52 D CB -0.377 40.456 40.800 0.055 0.000 0.984 52 D HN 0.661 nan 8.370 nan 0.000 0.505 53 G N 0.871 109.686 108.800 0.026 0.000 2.162 53 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.260 53 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.260 53 G C 0.495 175.407 174.900 0.019 0.000 0.976 53 G CA 0.580 45.697 45.100 0.028 0.000 0.655 53 G HN 0.791 nan 8.290 nan 0.000 0.533 54 T N 0.320 114.881 114.554 0.012 0.000 2.902 54 T HA 0.497 4.846 4.350 -0.001 0.000 0.301 54 T C 0.594 175.234 174.700 -0.100 0.000 1.012 54 T CA 0.748 62.809 62.100 -0.065 0.000 1.151 54 T CB 1.426 70.259 68.868 -0.059 0.000 0.946 54 T HN 1.324 nan 8.240 nan 0.000 0.542 55 T N 0.653 115.064 114.554 -0.238 0.000 2.918 55 T HA 0.660 5.010 4.350 -0.001 0.000 0.286 55 T C -1.309 173.093 174.700 -0.498 0.000 1.026 55 T CA -0.911 61.061 62.100 -0.213 0.000 1.031 55 T CB 0.942 69.748 68.868 -0.103 0.000 1.046 55 T HN 0.655 nan 8.240 nan 0.000 0.479 56 Y N -0.306 119.863 120.300 -0.218 0.000 2.457 56 Y HA 0.643 5.192 4.550 -0.001 0.000 0.343 56 Y C -1.091 174.652 175.900 -0.262 0.000 0.994 56 Y CA -1.385 56.716 58.100 0.002 0.000 1.031 56 Y CB 1.784 40.414 38.460 0.284 0.000 1.246 56 Y HN 0.710 nan 8.280 nan 0.000 0.449 57 Y N 0.360 120.890 120.300 0.383 0.000 2.545 57 Y HA 0.762 5.311 4.550 -0.001 0.000 0.348 57 Y C 0.028 176.021 175.900 0.156 0.000 1.002 57 Y CA -1.584 56.560 58.100 0.072 0.000 1.039 57 Y CB 1.862 40.333 38.460 0.018 0.000 1.271 57 Y HN 0.742 nan 8.280 nan 0.000 0.467 58 A N 1.210 124.061 122.820 0.052 0.000 2.340 58 A HA 0.218 4.538 4.320 -0.001 0.000 0.268 58 A C 0.742 178.395 177.584 0.116 0.000 1.100 58 A CA -0.370 51.773 52.037 0.177 0.000 0.803 58 A CB 0.188 19.189 19.000 0.001 0.000 1.043 58 A HN 0.903 nan 8.150 nan 0.000 0.488 59 D N 1.309 121.783 120.400 0.123 0.000 2.133 59 D HA -0.190 4.450 4.640 -0.001 0.000 0.195 59 D C 2.259 178.548 176.300 -0.019 0.000 0.997 59 D CA 2.136 56.170 54.000 0.058 0.000 0.840 59 D CB -0.309 40.527 40.800 0.061 0.000 0.947 59 D HN 0.708 nan 8.370 nan 0.000 0.452 60 S N 0.336 116.016 115.700 -0.033 0.000 2.442 60 S HA -0.125 4.345 4.470 -0.001 0.000 0.236 60 S C 1.982 176.447 174.600 -0.224 0.000 1.007 60 S CA 1.343 59.487 58.200 -0.093 0.000 0.965 60 S CB -0.309 62.855 63.200 -0.060 0.000 0.773 60 S HN 0.273 nan 8.310 nan 0.000 0.504 61 V N -2.945 116.801 119.914 -0.280 0.000 3.556 61 V HA 0.386 4.505 4.120 -0.001 0.000 0.287 61 V C 0.517 176.352 176.094 -0.432 0.000 1.422 61 V CA -0.135 61.819 62.300 -0.577 0.000 1.038 61 V CB -0.403 30.958 31.823 -0.770 0.000 0.850 61 V HN 0.292 nan 8.190 nan 0.000 0.437 62 K N 1.489 121.744 120.400 -0.243 0.000 2.484 62 K HA 0.393 4.712 4.320 -0.001 0.000 0.280 62 K C 1.512 177.948 176.600 -0.273 0.000 1.013 62 K CA 1.379 57.507 56.287 -0.265 0.000 1.029 62 K CB -0.189 32.249 32.500 -0.103 0.000 0.902 62 K HN 1.999 nan 8.250 nan 0.000 0.481 63 G N 3.758 112.362 108.800 -0.327 0.000 2.225 63 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.254 63 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.254 63 G C 1.044 175.835 174.900 -0.182 0.000 0.988 63 G CA 0.697 45.666 45.100 -0.218 0.000 0.625 63 G HN 0.671 nan 8.290 nan 0.000 0.527 64 R N -1.350 119.017 120.500 -0.221 0.000 2.225 64 R HA 0.384 4.724 4.340 -0.001 0.000 0.194 64 R C 0.198 176.599 176.300 0.168 0.000 0.949 64 R CA 0.329 56.370 56.100 -0.099 0.000 1.088 64 R CB 0.383 30.552 30.300 -0.220 0.000 1.106 64 R HN 0.264 nan 8.270 nan 0.000 0.566 65 F N 0.662 120.498 119.950 -0.189 0.000 2.507 65 F HA 0.462 4.988 4.527 -0.001 0.000 0.327 65 F C 0.177 175.886 175.800 -0.151 0.000 1.068 65 F CA -1.338 56.571 58.000 -0.152 0.000 0.965 65 F CB 1.863 40.800 39.000 -0.105 0.000 1.192 65 F HN -0.315 nan 8.300 nan 0.000 0.476 66 T N 3.505 118.154 114.554 0.158 0.000 2.879 66 T HA 0.485 4.835 4.350 -0.001 0.000 0.290 66 T C -0.619 174.231 174.700 0.250 0.000 0.993 66 T CA -0.384 61.838 62.100 0.204 0.000 0.975 66 T CB 1.661 70.575 68.868 0.078 0.000 0.981 66 T HN 0.495 nan 8.240 nan 0.000 0.439 67 I N 3.650 124.451 120.570 0.385 0.000 2.385 67 I HA 0.667 4.836 4.170 -0.001 0.000 0.294 67 I C 0.074 176.322 176.117 0.217 0.000 0.988 67 I CA 0.087 61.528 61.300 0.235 0.000 1.265 67 I CB 0.776 38.869 38.000 0.155 0.000 1.388 67 I HN 0.834 nan 8.210 nan 0.000 0.480 68 S N 5.942 121.789 115.700 0.245 0.000 2.705 68 S HA 0.564 5.034 4.470 -0.001 0.000 0.280 68 S C -1.117 173.640 174.600 0.261 0.000 1.174 68 S CA -0.784 57.553 58.200 0.229 0.000 0.823 68 S CB 2.004 65.331 63.200 0.212 0.000 1.162 68 S HN 0.729 nan 8.310 nan 0.000 0.487 69 Q N -0.058 119.876 119.800 0.223 0.000 2.309 69 Q HA 0.384 4.723 4.340 -0.001 0.000 0.273 69 Q C -2.461 173.657 176.000 0.197 0.000 1.040 69 Q CA -0.395 55.505 55.803 0.163 0.000 0.834 69 Q CB 2.069 30.848 28.738 0.068 0.000 1.345 69 Q HN 0.759 nan 8.270 nan 0.000 0.414 70 D N 2.969 123.500 120.400 0.218 0.000 2.472 70 D HA 0.180 4.819 4.640 -0.001 0.000 0.234 70 D C 0.044 176.407 176.300 0.105 0.000 1.088 70 D CA -0.206 53.916 54.000 0.202 0.000 0.882 70 D CB 0.821 41.810 40.800 0.315 0.000 1.037 70 D HN 0.608 nan 8.370 nan 0.000 0.520 71 N N 2.345 121.092 118.700 0.079 0.000 2.149 71 N HA -0.178 4.562 4.740 -0.001 0.000 0.188 71 N C 1.614 177.157 175.510 0.055 0.000 1.019 71 N CA 1.116 54.200 53.050 0.058 0.000 0.857 71 N CB 0.037 38.561 38.487 0.062 0.000 0.997 71 N HN 0.529 nan 8.380 nan 0.000 0.426 72 A N 1.115 123.971 122.820 0.061 0.000 2.019 72 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 72 A C 1.896 179.510 177.584 0.050 0.000 1.164 72 A CA 1.299 53.367 52.037 0.053 0.000 0.644 72 A CB -0.125 18.906 19.000 0.051 0.000 0.805 72 A HN 0.280 nan 8.150 nan 0.000 0.449 73 K N -1.276 119.161 120.400 0.061 0.000 2.358 73 K HA 0.077 4.396 4.320 -0.001 0.000 0.197 73 K C 0.266 176.875 176.600 0.016 0.000 1.025 73 K CA 0.196 56.515 56.287 0.053 0.000 1.104 73 K CB 0.261 32.819 32.500 0.098 0.000 0.855 73 K HN 0.357 nan 8.250 nan 0.000 0.531 74 N N 2.117 120.822 118.700 0.008 0.000 2.699 74 N HA -0.151 4.589 4.740 -0.001 0.000 0.256 74 N C -1.666 173.795 175.510 -0.081 0.000 0.993 74 N CA 0.986 54.020 53.050 -0.026 0.000 0.759 74 N CB -1.127 37.350 38.487 -0.017 0.000 0.906 74 N HN 0.093 nan 8.380 nan 0.000 0.541 75 T N -0.315 114.167 114.554 -0.121 0.000 2.893 75 T HA 0.595 4.944 4.350 -0.001 0.000 0.293 75 T C -0.346 174.084 174.700 -0.450 0.000 1.027 75 T CA -0.545 61.385 62.100 -0.283 0.000 0.988 75 T CB 2.160 70.841 68.868 -0.311 0.000 1.043 75 T HN -0.012 nan 8.240 nan 0.000 0.461 76 V N 3.113 122.769 119.914 -0.430 0.000 2.667 76 V HA 0.635 4.754 4.120 -0.001 0.000 0.308 76 V C -1.260 174.683 176.094 -0.251 0.000 1.048 76 V CA -0.746 61.398 62.300 -0.261 0.000 0.928 76 V CB 1.288 33.060 31.823 -0.085 0.000 1.004 76 V HN 0.827 nan 8.190 nan 0.000 0.444 77 Y N 3.297 123.778 120.300 0.302 0.000 2.602 77 Y HA 0.765 5.315 4.550 -0.001 0.000 0.342 77 Y C -0.486 175.458 175.900 0.072 0.000 1.029 77 Y CA -1.159 57.073 58.100 0.220 0.000 1.080 77 Y CB 1.855 40.348 38.460 0.055 0.000 1.284 77 Y HN 0.447 nan 8.280 nan 0.000 0.485 78 L N 2.392 123.482 121.223 -0.222 0.000 2.427 78 L HA 0.468 4.807 4.340 -0.001 0.000 0.264 78 L C -1.101 175.488 176.870 -0.468 0.000 0.989 78 L CA -0.695 53.775 54.840 -0.617 0.000 0.865 78 L CB 1.282 42.383 42.059 -1.595 0.000 1.209 78 L HN 0.633 nan 8.230 nan 0.000 0.430 79 Q N 4.923 124.568 119.800 -0.259 0.000 2.337 79 Q HA 0.457 4.796 4.340 -0.001 0.000 0.255 79 Q C -1.142 174.658 176.000 -0.334 0.000 0.997 79 Q CA 0.404 56.060 55.803 -0.244 0.000 0.925 79 Q CB 0.748 29.413 28.738 -0.122 0.000 1.212 79 Q HN 0.647 nan 8.270 nan 0.000 0.436 80 M N 4.193 123.488 119.600 -0.508 0.000 2.055 80 M HA 0.403 4.883 4.480 -0.001 0.000 0.347 80 M C -0.589 175.569 176.300 -0.237 0.000 1.123 80 M CA -0.436 54.454 55.300 -0.683 0.000 1.035 80 M CB 0.717 32.655 32.600 -1.104 0.000 1.484 80 M HN 0.401 nan 8.290 nan 0.000 0.428 81 N N 0.811 119.514 118.700 0.005 0.000 2.443 81 N HA 0.373 5.112 4.740 -0.001 0.000 0.293 81 N C -0.136 175.427 175.510 0.088 0.000 1.159 81 N CA -0.335 52.724 53.050 0.015 0.000 0.904 81 N CB 1.774 40.261 38.487 0.001 0.000 1.214 81 N HN 0.625 nan 8.380 nan 0.000 0.513 82 S N -0.183 115.536 115.700 0.032 0.000 3.631 82 S HA -0.177 4.293 4.470 -0.001 0.000 0.366 82 S C 0.252 174.894 174.600 0.070 0.000 0.993 82 S CA 0.127 58.345 58.200 0.031 0.000 1.167 82 S CB -1.613 61.593 63.200 0.011 0.000 0.909 82 S HN 0.402 nan 8.310 nan 0.000 0.478 83 L N 0.708 121.973 121.223 0.070 0.000 2.485 83 L HA 0.176 4.516 4.340 -0.001 0.000 0.275 83 L C 0.783 177.688 176.870 0.057 0.000 1.207 83 L CA 0.674 55.571 54.840 0.094 0.000 0.855 83 L CB 0.351 42.421 42.059 0.019 0.000 1.114 83 L HN 0.253 nan 8.230 nan 0.000 0.485 84 K N 3.474 123.917 120.400 0.072 0.000 2.267 84 K HA 0.346 4.665 4.320 -0.001 0.000 0.246 84 K C -1.914 174.717 176.600 0.051 0.000 0.954 84 K CA -1.645 54.667 56.287 0.042 0.000 0.824 84 K CB 1.619 34.135 32.500 0.026 0.000 1.167 84 K HN 0.123 nan 8.250 nan 0.000 0.431 85 P HA -0.251 nan 4.420 nan 0.000 0.217 85 P C 0.772 178.105 177.300 0.054 0.000 1.148 85 P CA 1.228 64.352 63.100 0.039 0.000 0.828 85 P CB 0.270 31.986 31.700 0.026 0.000 0.783 86 E N -0.363 119.867 120.200 0.051 0.000 2.333 86 E HA -0.192 4.158 4.350 -0.001 0.000 0.198 86 E C 0.838 177.496 176.600 0.096 0.000 1.007 86 E CA 0.800 57.234 56.400 0.057 0.000 0.845 86 E CB -0.371 29.350 29.700 0.036 0.000 0.766 86 E HN 0.221 nan 8.360 nan 0.000 0.507 87 D N 0.446 120.926 120.400 0.134 0.000 2.355 87 D HA -0.034 4.605 4.640 -0.001 0.000 0.218 87 D C 0.018 176.486 176.300 0.280 0.000 1.004 87 D CA 0.408 54.556 54.000 0.246 0.000 0.880 87 D CB 0.036 41.014 40.800 0.298 0.000 0.911 87 D HN 0.036 nan 8.370 nan 0.000 0.528 88 T N 1.632 116.288 114.554 0.171 0.000 2.831 88 T HA 0.367 4.717 4.350 -0.001 0.000 0.291 88 T C 0.296 175.093 174.700 0.163 0.000 0.981 88 T CA 0.196 62.389 62.100 0.155 0.000 1.174 88 T CB 0.597 69.518 68.868 0.088 0.000 0.929 88 T HN 0.198 nan 8.240 nan 0.000 0.532 89 A N 3.921 126.869 122.820 0.213 0.000 2.415 89 A HA 0.619 4.938 4.320 -0.001 0.000 0.294 89 A C -1.348 176.324 177.584 0.148 0.000 1.019 89 A CA -0.981 51.119 52.037 0.105 0.000 0.603 89 A CB 0.720 19.683 19.000 -0.062 0.000 1.382 89 A HN 0.625 nan 8.150 nan 0.000 0.483 90 M N 0.853 120.468 119.600 0.026 0.000 2.188 90 M HA 0.659 5.138 4.480 -0.001 0.000 0.357 90 M C -1.681 174.547 176.300 -0.120 0.000 1.204 90 M CA 0.048 55.338 55.300 -0.015 0.000 1.095 90 M CB 0.214 32.778 32.600 -0.060 0.000 1.604 90 M HN 0.497 nan 8.290 nan 0.000 0.464 91 Y N 4.131 124.347 120.300 -0.140 0.000 2.360 91 Y HA 0.521 5.070 4.550 -0.001 0.000 0.337 91 Y C -1.238 174.642 175.900 -0.033 0.000 1.039 91 Y CA -0.386 57.735 58.100 0.034 0.000 1.109 91 Y CB 1.079 39.596 38.460 0.096 0.000 1.201 91 Y HN 0.530 nan 8.280 nan 0.000 0.458 92 Y N 1.605 122.183 120.300 0.463 0.000 2.409 92 Y HA 0.533 5.082 4.550 -0.001 0.000 0.343 92 Y C 0.059 176.090 175.900 0.218 0.000 0.973 92 Y CA -1.332 56.988 58.100 0.367 0.000 1.064 92 Y CB 1.387 40.089 38.460 0.405 0.000 1.207 92 Y HN 0.740 nan 8.280 nan 0.000 0.452 93 c N 0.865 119.432 118.600 -0.054 0.000 2.358 93 c HA 1.032 5.601 4.570 -0.001 0.000 0.354 93 c C 0.036 173.853 174.090 -0.455 0.000 1.183 93 c CA -0.606 55.289 56.329 -0.724 0.000 2.150 93 c CB 0.426 42.103 42.510 -1.388 0.000 2.361 93 c HN 1.042 nan 8.230 nan 0.000 0.535 94 A N 1.067 123.552 122.820 -0.560 0.000 2.594 94 A HA 1.025 5.344 4.320 -0.001 0.000 0.291 94 A C -0.689 176.789 177.584 -0.177 0.000 1.105 94 A CA -0.035 51.608 52.037 -0.657 0.000 0.694 94 A CB 1.192 19.212 19.000 -1.634 0.000 1.291 94 A HN 2.505 nan 8.150 nan 0.000 0.410 95 A N -0.202 122.572 122.820 -0.076 0.000 2.556 95 A HA 0.954 5.273 4.320 -0.001 0.000 0.294 95 A C -0.193 177.345 177.584 -0.076 0.000 1.091 95 A CA 0.117 52.139 52.037 -0.025 0.000 0.704 95 A CB 1.384 20.355 19.000 -0.049 0.000 1.300 95 A HN 2.248 nan 8.150 nan 0.000 0.406 96 T N -1.759 112.677 114.554 -0.196 0.000 2.930 96 T HA 0.697 5.046 4.350 -0.001 0.000 0.290 96 T C -0.296 174.405 174.700 0.003 0.000 1.052 96 T CA -0.457 61.531 62.100 -0.186 0.000 1.017 96 T CB 1.814 70.461 68.868 -0.368 0.000 1.137 96 T HN 0.444 nan 8.240 nan 0.000 0.511 97 E N 0.363 120.587 120.200 0.040 0.000 2.391 97 E HA 0.183 4.533 4.350 -0.001 0.000 0.206 97 E C 1.095 177.702 176.600 0.012 0.000 0.851 97 E CA 0.489 56.949 56.400 0.099 0.000 1.059 97 E CB 0.496 30.279 29.700 0.138 0.000 1.065 97 E HN 0.701 nan 8.360 nan 0.000 0.512 98 V N -0.024 119.877 119.914 -0.021 0.000 2.834 98 V HA 0.709 4.829 4.120 -0.001 0.000 0.301 98 V C 0.350 176.419 176.094 -0.043 0.000 1.066 98 V CA -0.892 61.368 62.300 -0.066 0.000 1.052 98 V CB 1.164 32.961 31.823 -0.043 0.000 1.021 98 V HN 0.069 nan 8.190 nan 0.000 0.480 99 A N 2.567 125.328 122.820 -0.099 0.000 2.340 99 A HA 0.920 5.239 4.320 -0.001 0.000 0.268 99 A C 0.654 178.283 177.584 0.075 0.000 1.100 99 A CA 0.394 52.456 52.037 0.042 0.000 0.803 99 A CB 0.323 19.300 19.000 -0.038 0.000 1.043 99 A HN 2.366 nan 8.150 nan 0.000 0.488 100 G N -0.641 108.236 108.800 0.129 0.000 2.325 100 G HA2 0.339 4.299 3.960 -0.001 0.000 0.295 100 G HA3 0.339 4.299 3.960 -0.001 0.000 0.295 100 G C -1.714 173.275 174.900 0.149 0.000 1.274 100 G CA -0.653 44.508 45.100 0.102 0.000 0.857 100 G HN 1.070 nan 8.290 nan 0.000 0.499 101 W N 2.240 123.492 121.300 -0.081 0.000 2.419 101 W HA 0.579 5.238 4.660 -0.001 0.000 0.312 101 W C -1.850 174.540 176.519 -0.216 0.000 1.323 101 W CA -2.416 54.840 57.345 -0.149 0.000 1.293 101 W CB 1.172 30.554 29.460 -0.131 0.000 1.324 101 W HN 0.314 nan 8.180 nan 0.000 0.512 102 P HA -0.207 nan 4.420 nan 0.000 0.221 102 P C 1.210 178.165 177.300 -0.576 0.000 1.145 102 P CA 1.391 64.249 63.100 -0.403 0.000 0.795 102 P CB 0.276 31.499 31.700 -0.795 0.000 0.775 103 L N -1.694 118.770 121.223 -1.265 0.000 2.591 103 L HA 0.105 4.445 4.340 -0.001 0.000 0.228 103 L C 0.587 176.778 176.870 -1.131 0.000 1.133 103 L CA 0.712 54.462 54.840 -1.815 0.000 0.880 103 L CB -0.901 39.768 42.059 -2.316 0.000 1.033 103 L HN -0.110 nan 8.230 nan 0.000 0.450 104 D N -0.444 119.628 120.400 -0.547 0.000 2.396 104 D HA 0.077 4.717 4.640 -0.001 0.000 0.225 104 D C 1.385 177.798 176.300 0.189 0.000 1.121 104 D CA -0.036 53.886 54.000 -0.130 0.000 0.853 104 D CB 0.658 41.493 40.800 0.058 0.000 1.043 104 D HN 0.118 nan 8.370 nan 0.000 0.500 105 I N 3.186 123.894 120.570 0.230 0.000 2.423 105 I HA -0.130 4.040 4.170 -0.001 0.000 0.254 105 I C 1.760 178.084 176.117 0.345 0.000 1.151 105 I CA 1.260 62.784 61.300 0.372 0.000 1.421 105 I CB 0.089 38.247 38.000 0.263 0.000 1.079 105 I HN 0.568 nan 8.210 nan 0.000 0.431 106 G N 1.648 110.573 108.800 0.209 0.000 2.479 106 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.220 106 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.220 106 G C 1.502 176.484 174.900 0.136 0.000 1.115 106 G CA 0.966 46.153 45.100 0.145 0.000 0.757 106 G HN 0.714 nan 8.290 nan 0.000 0.560 107 I N -3.598 117.057 120.570 0.141 0.000 3.578 107 I HA 0.324 4.494 4.170 -0.001 0.000 0.295 107 I C -0.059 176.000 176.117 -0.097 0.000 1.280 107 I CA -0.626 60.672 61.300 -0.003 0.000 1.347 107 I CB 0.015 37.962 38.000 -0.087 0.000 1.051 107 I HN -0.116 nan 8.210 nan 0.000 0.460 108 Y N 2.838 123.148 120.300 0.016 0.000 2.452 108 Y HA 0.222 4.771 4.550 -0.001 0.000 0.348 108 Y C 0.869 176.761 175.900 -0.014 0.000 0.985 108 Y CA -0.285 57.768 58.100 -0.079 0.000 1.214 108 Y CB 0.359 38.657 38.460 -0.271 0.000 1.136 108 Y HN 0.100 nan 8.280 nan 0.000 0.523 109 D N 2.013 122.380 120.400 -0.055 0.000 2.392 109 D HA -0.010 4.630 4.640 -0.001 0.000 0.206 109 D C -0.555 175.539 176.300 -0.344 0.000 1.046 109 D CA 0.723 54.596 54.000 -0.211 0.000 0.865 109 D CB 0.409 40.934 40.800 -0.459 0.000 0.969 109 D HN 0.419 nan 8.370 nan 0.000 0.509 110 Y N -0.758 119.563 120.300 0.035 0.000 2.409 110 Y HA 0.387 4.937 4.550 -0.001 0.000 0.343 110 Y C -0.655 175.157 175.900 -0.148 0.000 0.973 110 Y CA -1.201 56.922 58.100 0.039 0.000 1.064 110 Y CB 1.436 39.882 38.460 -0.023 0.000 1.207 110 Y HN -0.264 nan 8.280 nan 0.000 0.452 111 W N 0.937 122.306 121.300 0.117 0.000 2.819 111 W HA 0.665 5.325 4.660 -0.001 0.000 0.337 111 W C 0.219 176.778 176.519 0.067 0.000 1.077 111 W CA -1.169 56.199 57.345 0.038 0.000 1.226 111 W CB 1.624 31.049 29.460 -0.058 0.000 1.419 111 W HN 0.681 nan 8.180 nan 0.000 0.502 112 G N 1.400 110.357 108.800 0.262 0.000 2.616 112 G HA2 0.228 4.188 3.960 -0.001 0.000 0.268 112 G HA3 0.228 4.188 3.960 -0.001 0.000 0.268 112 G C 0.688 175.787 174.900 0.331 0.000 1.213 112 G CA -0.379 44.848 45.100 0.211 0.000 0.926 112 G HN 0.544 nan 8.290 nan 0.000 0.523 113 Q N -0.136 119.801 119.800 0.228 0.000 2.435 113 Q HA 0.222 4.562 4.340 -0.001 0.000 0.207 113 Q C 0.855 176.990 176.000 0.225 0.000 0.956 113 Q CA 1.005 56.944 55.803 0.227 0.000 0.917 113 Q CB -0.273 28.544 28.738 0.131 0.000 0.997 113 Q HN 1.793 nan 8.270 nan 0.000 0.497 114 G N 0.089 108.945 108.800 0.093 0.000 2.692 114 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.686 114 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.686 114 G C -1.065 173.746 174.900 -0.150 0.000 1.243 114 G CA -0.166 44.711 45.100 -0.373 0.000 0.782 114 G HN 0.397 nan 8.290 nan 0.000 0.625 115 T N -0.059 114.408 114.554 -0.145 0.000 2.993 115 T HA 0.568 4.917 4.350 -0.001 0.000 0.312 115 T C -0.352 174.346 174.700 -0.003 0.000 1.115 115 T CA -0.160 61.923 62.100 -0.028 0.000 1.027 115 T CB 1.784 70.668 68.868 0.027 0.000 1.116 115 T HN 1.088 nan 8.240 nan 0.000 0.464 116 Q N 2.685 122.487 119.800 0.004 0.000 2.286 116 Q HA 0.600 4.939 4.340 -0.001 0.000 0.257 116 Q C -1.318 174.699 176.000 0.027 0.000 0.941 116 Q CA -0.191 55.633 55.803 0.034 0.000 0.912 116 Q CB 0.974 29.725 28.738 0.021 0.000 1.192 116 Q HN 0.496 nan 8.270 nan 0.000 0.410 117 V N 4.408 124.368 119.914 0.077 0.000 2.407 117 V HA 0.501 4.620 4.120 -0.001 0.000 0.291 117 V C -0.707 175.416 176.094 0.048 0.000 1.018 117 V CA -0.619 61.680 62.300 -0.002 0.000 0.842 117 V CB 1.951 33.688 31.823 -0.144 0.000 0.996 117 V HN 0.899 nan 8.190 nan 0.000 0.426 118 T N 4.469 119.029 114.554 0.010 0.000 2.812 118 T HA 0.621 4.971 4.350 -0.001 0.000 0.282 118 T C -0.566 174.138 174.700 0.007 0.000 0.990 118 T CA -0.450 61.664 62.100 0.023 0.000 0.960 118 T CB 1.738 70.615 68.868 0.016 0.000 0.948 118 T HN 0.312 nan 8.240 nan 0.000 0.438 119 V N 3.600 123.526 119.914 0.021 0.000 2.407 119 V HA 0.508 4.628 4.120 -0.001 0.000 0.291 119 V C 0.387 176.490 176.094 0.016 0.000 1.018 119 V CA -0.967 61.341 62.300 0.013 0.000 0.842 119 V CB 1.460 33.299 31.823 0.025 0.000 0.996 119 V HN 1.055 nan 8.190 nan 0.000 0.426 120 S N 3.201 118.905 115.700 0.007 0.000 2.632 120 S HA 0.395 4.864 4.470 -0.001 0.000 0.271 120 S C 1.074 175.678 174.600 0.007 0.000 1.260 120 S CA -0.200 58.005 58.200 0.008 0.000 1.010 120 S CB 1.683 64.885 63.200 0.004 0.000 0.965 120 S HN 0.540 nan 8.310 nan 0.000 0.534 121 S N 1.177 116.881 115.700 0.007 0.000 2.357 121 S HA 0.260 4.730 4.470 -0.001 0.000 0.221 121 S C 1.100 175.701 174.600 0.002 0.000 1.031 121 S CA 1.332 59.535 58.200 0.006 0.000 0.982 121 S CB -0.878 62.326 63.200 0.006 0.000 0.853 121 S HN 1.289 nan 8.310 nan 0.000 0.458 122 H N 0.000 119.071 119.070 0.001 0.000 2.539 122 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 122 H CA 0.000 nan 56.048 nan 0.000 1.023 122 H CB 0.000 nan 29.762 nan 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496