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 3ofc_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.506 174.600 -0.156 0.000 1.055 1 S CA 0.000 57.981 58.200 -0.365 0.000 1.107 1 S CB 0.000 62.783 63.200 -0.695 0.000 0.593 2 R N -0.533 119.878 120.500 -0.148 0.000 1.706 2 R HA -0.217 4.123 4.340 0.000 0.000 0.091 2 R C 1.314 177.595 176.300 -0.032 0.000 0.932 2 R CA 2.099 58.152 56.100 -0.079 0.000 1.944 2 R CB -1.910 28.344 30.300 -0.077 0.000 0.506 2 R HN 0.780 nan 8.270 nan 0.000 0.707 3 V N -0.098 119.804 119.914 -0.020 0.000 2.795 3 V HA 0.269 4.389 4.120 0.000 0.000 0.243 3 V C 2.126 178.231 176.094 0.018 0.000 1.069 3 V CA 1.995 64.290 62.300 -0.009 0.000 1.089 3 V CB 0.313 32.122 31.823 -0.024 0.000 0.756 3 V HN 0.487 nan 8.190 nan 0.000 0.471 4 A N 0.195 123.059 122.820 0.075 0.000 1.929 4 A HA -0.066 4.254 4.320 0.000 0.000 0.216 4 A C 2.092 179.832 177.584 0.260 0.000 1.176 4 A CA 1.524 53.673 52.037 0.187 0.000 0.628 4 A CB -0.383 18.857 19.000 0.401 0.000 0.816 4 A HN 0.582 nan 8.150 nan 0.000 0.444 5 K N 0.125 120.636 120.400 0.185 0.000 2.525 5 K HA 0.252 4.572 4.320 0.000 0.000 0.192 5 K C 0.649 177.325 176.600 0.128 0.000 1.029 5 K CA 0.375 56.766 56.287 0.173 0.000 1.029 5 K CB -0.185 32.349 32.500 0.057 0.000 0.814 5 K HN 0.438 nan 8.250 nan 0.000 0.503 6 A N 3.236 126.120 122.820 0.108 0.000 2.371 6 A HA 0.249 4.569 4.320 0.000 0.000 0.257 6 A C -1.599 176.065 177.584 0.134 0.000 1.089 6 A CA -1.318 50.771 52.037 0.087 0.000 0.794 6 A CB 0.223 19.251 19.000 0.047 0.000 1.029 6 A HN -0.057 nan 8.150 nan 0.000 0.488 7 P HA 0.141 nan 4.420 nan 0.000 0.273 7 P C 0.679 178.068 177.300 0.149 0.000 1.372 7 P CA 1.292 64.460 63.100 0.114 0.000 0.736 7 P CB 0.333 32.075 31.700 0.070 0.000 1.539 8 V N -4.110 115.866 119.914 0.103 0.000 4.245 8 V HA -0.084 4.036 4.120 0.000 0.000 0.202 8 V C 0.058 176.187 176.094 0.058 0.000 1.565 8 V CA 0.582 62.943 62.300 0.103 0.000 0.796 8 V CB -0.490 31.452 31.823 0.197 0.000 0.857 8 V HN 0.305 nan 8.190 nan 0.000 0.546 9 V N 2.016 121.957 119.914 0.044 0.000 3.673 9 V HA -0.164 3.956 4.120 0.000 0.000 0.512 9 V C -0.305 175.798 176.094 0.014 0.000 0.682 9 V CA 1.165 63.480 62.300 0.025 0.000 2.054 9 V CB 0.232 32.070 31.823 0.024 0.000 2.469 9 V HN 1.821 nan 8.190 nan 0.000 0.511 10 V N 7.455 127.372 119.914 0.004 0.000 2.247 10 V HA 0.637 4.757 4.120 0.000 0.000 0.262 10 V C -1.410 174.694 176.094 0.017 0.000 1.096 10 V CA -1.667 60.633 62.300 -0.000 0.000 0.895 10 V CB 0.855 32.657 31.823 -0.035 0.000 1.141 10 V HN 0.839 nan 8.190 nan 0.000 0.478 11 P HA 0.103 nan 4.420 nan 0.000 0.264 11 P C 0.442 177.751 177.300 0.016 0.000 1.179 11 P CA 0.720 63.827 63.100 0.011 0.000 0.763 11 P CB 0.415 32.115 31.700 0.001 0.000 0.806 12 A N 2.938 125.769 122.820 0.017 0.000 2.561 12 A HA 0.394 4.714 4.320 0.000 0.000 0.251 12 A C 1.516 179.108 177.584 0.014 0.000 1.062 12 A CA 1.062 53.110 52.037 0.019 0.000 0.761 12 A CB -1.290 17.718 19.000 0.015 0.000 0.986 12 A HN 0.849 nan 8.150 nan 0.000 0.510 13 G N 1.018 109.828 108.800 0.017 0.000 2.699 13 G HA2 -0.009 3.951 3.960 0.000 0.000 0.198 13 G HA3 -0.009 3.951 3.960 0.000 0.000 0.198 13 G C 0.476 175.386 174.900 0.016 0.000 1.033 13 G CA 0.307 45.415 45.100 0.013 0.000 0.728 13 G HN 2.179 nan 8.290 nan 0.000 0.484 14 V N 0.838 120.763 119.914 0.019 0.000 2.881 14 V HA 0.632 4.752 4.120 0.000 0.000 0.303 14 V C 1.272 177.389 176.094 0.039 0.000 1.070 14 V CA 0.692 63.005 62.300 0.023 0.000 1.074 14 V CB 1.721 33.554 31.823 0.016 0.000 1.012 14 V HN 0.465 nan 8.190 nan 0.000 0.482 15 D N 1.647 122.072 120.400 0.042 0.000 2.414 15 D HA -0.038 4.602 4.640 0.000 0.000 0.237 15 D C 0.443 176.801 176.300 0.096 0.000 0.975 15 D CA 0.987 55.022 54.000 0.059 0.000 0.917 15 D CB 0.172 40.998 40.800 0.043 0.000 1.061 15 D HN 0.870 nan 8.370 nan 0.000 0.480 16 V N 0.982 120.934 119.914 0.064 0.000 4.438 16 V HA -0.228 3.892 4.120 0.000 0.000 0.425 16 V C -0.161 175.997 176.094 0.107 0.000 0.682 16 V CA 0.555 62.888 62.300 0.055 0.000 1.725 16 V CB -1.760 30.043 31.823 -0.032 0.000 2.088 16 V HN 0.445 nan 8.190 nan 0.000 0.484 17 K N 5.030 125.470 120.400 0.066 0.000 2.389 17 K HA 0.684 5.004 4.320 0.000 0.000 0.261 17 K C -0.352 176.277 176.600 0.048 0.000 1.014 17 K CA -0.660 55.663 56.287 0.061 0.000 0.920 17 K CB 1.334 33.858 32.500 0.040 0.000 1.149 17 K HN 0.697 nan 8.250 nan 0.000 0.444 18 I N 3.935 124.539 120.570 0.056 0.000 2.328 18 I HA 0.321 4.491 4.170 0.000 0.000 0.287 18 I C -1.263 174.868 176.117 0.023 0.000 1.012 18 I CA -0.640 60.680 61.300 0.033 0.000 1.195 18 I CB 0.705 38.720 38.000 0.026 0.000 1.350 18 I HN 0.562 nan 8.210 nan 0.000 0.464 19 N N 5.898 124.608 118.700 0.017 0.000 2.558 19 N HA 0.440 5.180 4.740 0.000 0.000 0.242 19 N C 0.530 176.045 175.510 0.008 0.000 0.979 19 N CA 0.735 53.792 53.050 0.012 0.000 0.931 19 N CB 1.280 39.774 38.487 0.012 0.000 1.122 19 N HN 0.999 nan 8.380 nan 0.000 0.508 20 G N 3.448 112.251 108.800 0.006 0.000 4.230 20 G HA2 -0.402 3.558 3.960 0.000 0.000 0.340 20 G HA3 -0.402 3.558 3.960 0.000 0.000 0.340 20 G C 0.617 175.518 174.900 0.002 0.000 1.315 20 G CA 1.034 46.136 45.100 0.004 0.000 1.033 20 G HN 0.580 nan 8.290 nan 0.000 0.741 21 Q N -0.250 119.552 119.800 0.003 0.000 2.164 21 Q HA 0.501 4.841 4.340 0.000 0.000 0.226 21 Q C 0.183 176.187 176.000 0.008 0.000 0.813 21 Q CA 0.437 56.240 55.803 0.001 0.000 0.978 21 Q CB 1.185 29.921 28.738 -0.005 0.000 1.149 21 Q HN 0.618 nan 8.270 nan 0.000 0.489 22 V N 2.173 122.093 119.914 0.010 0.000 2.277 22 V HA 0.362 4.482 4.120 0.000 0.000 0.269 22 V C -0.201 175.905 176.094 0.020 0.000 1.036 22 V CA -0.829 61.480 62.300 0.015 0.000 0.821 22 V CB 0.291 32.122 31.823 0.013 0.000 1.052 22 V HN 0.116 nan 8.190 nan 0.000 0.462 23 I N 3.644 124.230 120.570 0.027 0.000 2.588 23 I HA 0.293 4.463 4.170 0.000 0.000 0.283 23 I C 0.833 176.968 176.117 0.031 0.000 1.119 23 I CA 1.081 62.399 61.300 0.030 0.000 1.419 23 I CB 0.728 38.755 38.000 0.045 0.000 1.394 23 I HN 0.496 nan 8.210 nan 0.000 0.562 24 T N 7.156 121.728 114.554 0.029 0.000 2.890 24 T HA 0.627 4.977 4.350 0.000 0.000 0.295 24 T C -0.306 174.412 174.700 0.030 0.000 0.993 24 T CA -0.324 61.794 62.100 0.029 0.000 0.979 24 T CB 0.616 69.500 68.868 0.027 0.000 0.967 24 T HN 0.267 nan 8.240 nan 0.000 0.441 25 I N 4.525 125.114 120.570 0.031 0.000 2.439 25 I HA 0.410 4.580 4.170 0.000 0.000 0.283 25 I C -0.207 175.927 176.117 0.029 0.000 1.023 25 I CA -0.958 60.359 61.300 0.029 0.000 1.100 25 I CB 1.503 39.522 38.000 0.031 0.000 1.238 25 I HN 0.512 nan 8.210 nan 0.000 0.445 26 K N 4.827 125.243 120.400 0.026 0.000 2.502 26 K HA 0.797 5.117 4.320 0.000 0.000 0.254 26 K C -0.542 176.069 176.600 0.019 0.000 0.947 26 K CA -0.570 55.731 56.287 0.023 0.000 0.834 26 K CB 2.490 35.003 32.500 0.022 0.000 1.112 26 K HN 0.606 nan 8.250 nan 0.000 0.427 27 G N 1.514 110.323 108.800 0.014 0.000 3.075 27 G HA2 0.165 4.125 3.960 0.000 0.000 0.253 27 G HA3 0.165 4.125 3.960 0.000 0.000 0.253 27 G C 0.248 175.152 174.900 0.005 0.000 1.353 27 G CA -0.809 44.296 45.100 0.008 0.000 1.051 27 G HN 0.704 nan 8.290 nan 0.000 0.553 28 K N -0.260 120.140 120.400 0.001 0.000 2.054 28 K HA -0.318 4.002 4.320 0.000 0.000 0.227 28 K C 1.417 178.018 176.600 0.002 0.000 1.019 28 K CA 2.689 58.975 56.287 -0.001 0.000 0.978 28 K CB -0.596 31.899 32.500 -0.007 0.000 0.782 28 K HN 0.708 nan 8.250 nan 0.000 0.454 29 N N -2.546 116.154 118.700 0.000 0.000 2.982 29 N HA 0.270 5.010 4.740 0.000 0.000 0.319 29 N C -0.443 175.075 175.510 0.012 0.000 1.372 29 N CA -0.012 53.042 53.050 0.006 0.000 0.735 29 N CB 0.391 38.881 38.487 0.005 0.000 1.158 29 N HN 0.324 nan 8.380 nan 0.000 0.505 30 G N 0.242 109.054 108.800 0.020 0.000 2.515 30 G HA2 -0.257 3.703 3.960 0.000 0.000 0.208 30 G HA3 -0.257 3.703 3.960 0.000 0.000 0.208 30 G C -0.372 174.545 174.900 0.029 0.000 0.737 30 G CA 0.422 45.541 45.100 0.031 0.000 0.987 30 G HN 0.896 nan 8.290 nan 0.000 0.307 31 E N 2.436 122.655 120.200 0.031 0.000 2.126 31 E HA 0.234 4.584 4.350 0.000 0.000 0.261 31 E C 1.720 178.336 176.600 0.028 0.000 1.180 31 E CA 0.581 56.997 56.400 0.027 0.000 1.055 31 E CB -0.613 29.102 29.700 0.026 0.000 1.088 31 E HN 1.014 nan 8.360 nan 0.000 0.444 32 L N 1.547 122.786 121.223 0.026 0.000 5.941 32 L HA -0.439 3.901 4.340 0.000 0.000 0.053 32 L C 0.433 177.324 176.870 0.034 0.000 2.109 32 L CA 2.089 56.946 54.840 0.028 0.000 1.775 32 L CB -2.286 39.788 42.059 0.024 0.000 2.631 32 L HN 0.851 nan 8.230 nan 0.000 0.953 33 T N -3.066 111.508 114.554 0.033 0.000 2.983 33 T HA 0.447 4.797 4.350 0.000 0.000 0.419 33 T C -1.323 173.397 174.700 0.033 0.000 1.428 33 T CA -0.671 61.451 62.100 0.036 0.000 0.974 33 T CB -0.063 68.834 68.868 0.049 0.000 1.621 33 T HN 1.200 nan 8.240 nan 0.000 0.441 34 R N 0.592 121.109 120.500 0.029 0.000 2.566 34 R HA 0.862 5.202 4.340 0.000 0.000 0.271 34 R C -1.055 175.258 176.300 0.023 0.000 1.071 34 R CA -0.855 55.261 56.100 0.026 0.000 0.915 34 R CB 1.258 31.571 30.300 0.022 0.000 1.228 34 R HN 1.010 nan 8.270 nan 0.000 0.449 35 T N -0.067 114.501 114.554 0.024 0.000 2.838 35 T HA 0.606 4.956 4.350 0.000 0.000 0.292 35 T C -0.615 174.095 174.700 0.017 0.000 1.113 35 T CA -1.026 61.086 62.100 0.019 0.000 1.008 35 T CB 1.580 70.461 68.868 0.022 0.000 1.259 35 T HN 0.251 nan 8.240 nan 0.000 0.520 36 L N 1.943 123.171 121.223 0.009 0.000 2.346 36 L HA 0.619 4.959 4.340 0.000 0.000 0.274 36 L C -0.421 176.448 176.870 -0.002 0.000 1.007 36 L CA -0.560 54.282 54.840 0.003 0.000 0.818 36 L CB 1.707 43.764 42.059 -0.004 0.000 1.284 36 L HN 0.801 nan 8.230 nan 0.000 0.424 37 N N 0.779 119.476 118.700 -0.006 0.000 3.061 37 N HA 0.660 5.400 4.740 0.000 0.000 0.346 37 N C -0.123 175.352 175.510 -0.058 0.000 1.392 37 N CA -0.564 52.473 53.050 -0.020 0.000 0.762 37 N CB 1.289 39.782 38.487 0.010 0.000 1.367 37 N HN 0.585 nan 8.380 nan 0.000 0.607 38 D N -2.122 118.213 120.400 -0.108 0.000 2.430 38 D HA 0.088 4.728 4.640 0.000 0.000 0.101 38 D C -0.027 176.044 176.300 -0.383 0.000 1.480 38 D CA -0.106 53.781 54.000 -0.188 0.000 1.375 38 D CB -0.339 40.355 40.800 -0.177 0.000 2.356 38 D HN 0.401 nan 8.370 nan 0.000 0.215 39 A N 1.110 123.621 122.820 -0.515 0.000 2.577 39 A HA 0.543 4.863 4.320 0.000 0.000 0.280 39 A C 0.209 177.576 177.584 -0.362 0.000 1.331 39 A CA -0.094 51.402 52.037 -0.901 0.000 0.935 39 A CB -0.050 18.403 19.000 -0.911 0.000 1.082 39 A HN 0.287 nan 8.150 nan 0.000 0.525 40 V N 0.142 119.929 119.914 -0.212 0.000 2.638 40 V HA 0.593 4.713 4.120 0.000 0.000 0.306 40 V C -0.780 175.280 176.094 -0.056 0.000 1.052 40 V CA -0.662 61.577 62.300 -0.102 0.000 0.885 40 V CB 1.814 33.615 31.823 -0.037 0.000 0.999 40 V HN 0.578 nan 8.190 nan 0.000 0.424 41 E N 5.343 125.511 120.200 -0.053 0.000 2.231 41 E HA 0.682 5.032 4.350 0.000 0.000 0.277 41 E C -1.398 175.167 176.600 -0.059 0.000 0.999 41 E CA -0.667 55.706 56.400 -0.046 0.000 0.827 41 E CB 2.175 31.847 29.700 -0.048 0.000 1.101 41 E HN 0.747 nan 8.360 nan 0.000 0.393 42 V N 2.715 122.572 119.914 -0.095 0.000 2.960 42 V HA 0.617 4.737 4.120 0.000 0.000 0.315 42 V C -1.498 174.475 176.094 -0.203 0.000 1.087 42 V CA -0.698 61.456 62.300 -0.243 0.000 0.982 42 V CB 1.867 33.523 31.823 -0.278 0.000 1.039 42 V HN 0.841 nan 8.190 nan 0.000 0.437 43 K N 3.803 124.044 120.400 -0.265 0.000 2.553 43 K HA 0.386 4.706 4.320 0.000 0.000 0.250 43 K C -0.266 176.265 176.600 -0.115 0.000 0.953 43 K CA -0.734 55.472 56.287 -0.134 0.000 0.800 43 K CB 1.620 34.067 32.500 -0.088 0.000 1.243 43 K HN 0.846 nan 8.250 nan 0.000 0.435 44 H N 2.396 121.390 119.070 -0.126 0.000 3.509 44 H HA 0.179 4.735 4.556 0.000 0.000 0.308 44 H C -0.087 175.196 175.328 -0.075 0.000 0.994 44 H CA 1.881 57.869 56.048 -0.099 0.000 1.107 44 H CB 0.081 29.804 29.762 -0.065 0.000 1.748 44 H HN 0.828 nan 8.280 nan 0.000 1.018 45 A N 1.410 124.412 122.820 0.303 0.000 2.327 45 A HA -0.136 4.184 4.320 0.000 0.000 0.646 45 A C 0.271 177.938 177.584 0.140 0.000 0.208 45 A CA 1.316 53.417 52.037 0.106 0.000 0.217 45 A CB -1.256 17.765 19.000 0.035 0.000 3.743 45 A HN 1.078 nan 8.150 nan 0.000 0.516 46 D N 0.310 120.757 120.400 0.078 0.000 4.259 46 D HA -0.161 4.479 4.640 0.000 0.000 0.290 46 D C 0.087 176.459 176.300 0.120 0.000 2.199 46 D CA 0.994 55.037 54.000 0.071 0.000 1.194 46 D CB -0.601 40.231 40.800 0.053 0.000 1.003 46 D HN 0.888 nan 8.370 nan 0.000 1.204 47 N N -0.068 118.680 118.700 0.081 0.000 2.346 47 N HA 0.155 4.895 4.740 0.000 0.000 0.225 47 N C -0.258 175.284 175.510 0.053 0.000 1.144 47 N CA 0.765 53.864 53.050 0.081 0.000 0.837 47 N CB 0.267 38.783 38.487 0.049 0.000 1.069 47 N HN 0.488 nan 8.380 nan 0.000 0.487 48 T N -2.859 111.722 114.554 0.045 0.000 2.864 48 T HA 0.667 5.017 4.350 0.000 0.000 0.299 48 T C -0.776 173.877 174.700 -0.077 0.000 1.166 48 T CA -0.842 61.258 62.100 -0.000 0.000 1.007 48 T CB 1.492 70.373 68.868 0.022 0.000 1.219 48 T HN -0.112 nan 8.240 nan 0.000 0.506 49 L N 1.850 123.016 121.223 -0.095 0.000 2.346 49 L HA 0.785 5.125 4.340 0.000 0.000 0.274 49 L C -0.048 176.688 176.870 -0.222 0.000 1.007 49 L CA -0.998 53.696 54.840 -0.245 0.000 0.818 49 L CB 2.455 44.333 42.059 -0.302 0.000 1.284 49 L HN 1.074 nan 8.230 nan 0.000 0.424 50 T N -1.276 113.016 114.554 -0.438 0.000 2.886 50 T HA 0.720 5.070 4.350 0.000 0.000 0.292 50 T C -0.823 173.596 174.700 -0.469 0.000 1.012 50 T CA -0.622 61.341 62.100 -0.229 0.000 0.982 50 T CB 1.379 70.213 68.868 -0.057 0.000 1.018 50 T HN 0.198 nan 8.240 nan 0.000 0.451 51 F N 0.534 120.501 119.950 0.028 0.000 2.540 51 F HA 0.817 5.344 4.527 0.000 0.000 0.317 51 F C 0.741 176.543 175.800 0.002 0.000 1.104 51 F CA -0.747 57.258 58.000 0.008 0.000 0.913 51 F CB 2.701 41.712 39.000 0.018 0.000 1.170 51 F HN 1.099 nan 8.300 nan 0.000 0.450 52 G N 1.791 110.618 108.800 0.045 0.000 2.692 52 G HA2 0.650 4.610 3.960 0.000 0.000 0.291 52 G HA3 0.650 4.610 3.960 0.000 0.000 0.291 52 G C -3.194 171.483 174.900 -0.373 0.000 1.423 52 G CA -1.665 43.297 45.100 -0.230 0.000 0.843 52 G HN 0.249 nan 8.290 nan 0.000 0.486 53 P HA 0.221 nan 4.420 nan 0.000 0.282 53 P C -0.551 176.590 177.300 -0.266 0.000 1.273 53 P CA -0.051 62.696 63.100 -0.589 0.000 0.809 53 P CB 0.503 31.646 31.700 -0.929 0.000 1.246 54 R N -0.150 120.274 120.500 -0.127 0.000 2.867 54 R HA 0.245 4.585 4.340 0.000 0.000 0.288 54 R C -1.312 175.033 176.300 0.076 0.000 1.360 54 R CA -0.384 55.726 56.100 0.017 0.000 1.042 54 R CB -0.891 29.482 30.300 0.121 0.000 1.287 54 R HN 0.190 nan 8.270 nan 0.000 0.404 55 D N 1.513 121.908 120.400 -0.009 0.000 2.406 55 D HA 0.365 5.005 4.640 0.000 0.000 0.234 55 D C 1.352 177.591 176.300 -0.102 0.000 1.196 55 D CA 2.427 56.408 54.000 -0.031 0.000 0.881 55 D CB 0.646 41.426 40.800 -0.033 0.000 1.205 55 D HN 0.755 nan 8.370 nan 0.000 0.453 56 G N 0.138 108.856 108.800 -0.137 0.000 2.268 56 G HA2 -0.276 3.684 3.960 0.000 0.000 0.240 56 G HA3 -0.276 3.684 3.960 0.000 0.000 0.240 56 G C 0.012 174.696 174.900 -0.359 0.000 1.010 56 G CA 0.213 45.145 45.100 -0.279 0.000 0.618 56 G HN 0.480 nan 8.290 nan 0.000 0.516 57 Y N 0.114 120.396 120.300 -0.030 0.000 2.377 57 Y HA 0.619 5.169 4.550 -0.000 0.000 0.339 57 Y C 1.252 177.138 175.900 -0.022 0.000 1.011 57 Y CA -0.323 57.760 58.100 -0.028 0.000 1.093 57 Y CB 2.028 40.463 38.460 -0.042 0.000 1.201 57 Y HN 0.173 nan 8.280 nan 0.000 0.455 58 A N 1.510 124.432 122.820 0.170 0.000 1.901 58 A HA -0.050 4.270 4.320 0.000 0.000 0.210 58 A C 1.339 178.986 177.584 0.104 0.000 1.208 58 A CA 1.148 53.251 52.037 0.109 0.000 0.644 58 A CB -0.441 18.609 19.000 0.084 0.000 0.863 58 A HN 0.902 nan 8.150 nan 0.000 0.454 59 D N 1.066 121.521 120.400 0.092 0.000 2.311 59 D HA 0.129 4.769 4.640 0.000 0.000 0.212 59 D C 1.296 177.634 176.300 0.062 0.000 0.972 59 D CA 0.653 54.693 54.000 0.066 0.000 0.887 59 D CB -0.611 40.207 40.800 0.030 0.000 0.915 59 D HN 0.460 nan 8.370 nan 0.000 0.497 60 G N -1.103 107.716 108.800 0.032 0.000 2.765 60 G HA2 -0.004 3.956 3.960 0.000 0.000 0.230 60 G HA3 -0.004 3.956 3.960 0.000 0.000 0.230 60 G C 0.128 175.051 174.900 0.039 0.000 1.238 60 G CA 0.210 45.270 45.100 -0.068 0.000 0.854 60 G HN 0.469 nan 8.290 nan 0.000 0.579 61 W N -0.676 120.643 121.300 0.032 0.000 1.702 61 W HA -0.361 4.299 4.660 -0.000 0.000 0.282 61 W C 2.589 179.110 176.519 0.003 0.000 1.864 61 W CA 1.941 59.299 57.345 0.022 0.000 2.196 61 W CB -1.778 27.695 29.460 0.021 0.000 0.962 61 W HN 1.001 nan 8.180 nan 0.000 0.444 62 A N -0.374 122.616 122.820 0.284 0.000 1.916 62 A HA -0.422 3.898 4.320 0.000 0.000 0.224 62 A C 1.703 179.334 177.584 0.079 0.000 1.366 62 A CA 3.279 55.397 52.037 0.134 0.000 0.692 62 A CB -1.255 17.802 19.000 0.096 0.000 0.841 62 A HN 0.624 nan 8.150 nan 0.000 0.480 63 Q N -1.226 118.604 119.800 0.050 0.000 2.084 63 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 63 Q C 2.492 178.494 176.000 0.004 0.000 0.978 63 Q CA 1.661 57.463 55.803 -0.001 0.000 0.844 63 Q CB -0.843 27.865 28.738 -0.049 0.000 0.898 63 Q HN 0.744 nan 8.270 nan 0.000 0.426 64 A N 0.982 123.824 122.820 0.037 0.000 1.972 64 A HA -0.084 4.236 4.320 0.000 0.000 0.219 64 A C 2.331 179.931 177.584 0.027 0.000 1.169 64 A CA 1.742 53.821 52.037 0.070 0.000 0.635 64 A CB -1.009 18.058 19.000 0.113 0.000 0.810 64 A HN 0.445 nan 8.150 nan 0.000 0.446 65 G N -0.197 108.644 108.800 0.069 0.000 2.433 65 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 65 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 65 G C 1.806 176.662 174.900 -0.075 0.000 1.186 65 G CA 2.276 47.385 45.100 0.015 0.000 0.779 65 G HN 0.653 nan 8.290 nan 0.000 0.543 66 T N 0.329 114.850 114.554 -0.055 0.000 2.652 66 T HA 0.008 4.358 4.350 0.000 0.000 0.267 66 T C 2.630 177.250 174.700 -0.133 0.000 1.039 66 T CA 2.225 64.278 62.100 -0.077 0.000 1.153 66 T CB -0.804 68.035 68.868 -0.048 0.000 0.863 66 T HN 0.451 nan 8.240 nan 0.000 0.428 67 A N 2.623 125.364 122.820 -0.132 0.000 1.903 67 A HA -0.227 4.093 4.320 0.000 0.000 0.219 67 A C 2.488 179.777 177.584 -0.491 0.000 1.191 67 A CA 2.228 54.163 52.037 -0.170 0.000 0.638 67 A CB -0.894 18.087 19.000 -0.032 0.000 0.823 67 A HN 0.386 nan 8.150 nan 0.000 0.451 68 R N -0.074 119.986 120.500 -0.734 0.000 2.103 68 R HA -0.167 4.173 4.340 0.000 0.000 0.234 68 R C 2.372 178.347 176.300 -0.542 0.000 1.132 68 R CA 2.267 57.714 56.100 -1.088 0.000 0.925 68 R CB -1.396 28.566 30.300 -0.564 0.000 0.842 68 R HN 0.488 nan 8.270 nan 0.000 0.430 69 A N 0.771 123.421 122.820 -0.285 0.000 1.972 69 A HA -0.097 4.223 4.320 0.000 0.000 0.219 69 A C 2.560 180.081 177.584 -0.105 0.000 1.169 69 A CA 1.358 53.306 52.037 -0.148 0.000 0.635 69 A CB -0.443 18.499 19.000 -0.095 0.000 0.810 69 A HN 0.346 nan 8.150 nan 0.000 0.446 70 L N -0.884 120.266 121.223 -0.121 0.000 2.023 70 L HA -0.115 4.225 4.340 0.000 0.000 0.205 70 L C 2.494 179.350 176.870 -0.022 0.000 1.073 70 L CA 0.573 55.379 54.840 -0.056 0.000 0.745 70 L CB -0.580 41.448 42.059 -0.051 0.000 0.900 70 L HN 0.269 nan 8.230 nan 0.000 0.435 71 L N 0.335 121.529 121.223 -0.048 0.000 2.013 71 L HA -0.297 4.043 4.340 0.000 0.000 0.212 71 L C 2.338 179.240 176.870 0.054 0.000 1.073 71 L CA 1.974 56.847 54.840 0.054 0.000 0.753 71 L CB -1.510 40.680 42.059 0.219 0.000 0.890 71 L HN 0.534 nan 8.230 nan 0.000 0.432 72 N N -0.196 118.505 118.700 0.003 0.000 2.011 72 N HA -0.278 4.462 4.740 0.000 0.000 0.199 72 N C 1.930 177.472 175.510 0.053 0.000 1.047 72 N CA 2.472 55.537 53.050 0.025 0.000 0.863 72 N CB 0.079 38.564 38.487 -0.005 0.000 1.056 72 N HN 0.408 nan 8.380 nan 0.000 0.427 73 S N -0.029 115.721 115.700 0.083 0.000 2.442 73 S HA -0.136 4.334 4.470 0.000 0.000 0.236 73 S C 1.993 176.727 174.600 0.222 0.000 1.007 73 S CA 0.940 59.262 58.200 0.204 0.000 0.965 73 S CB -0.324 63.020 63.200 0.241 0.000 0.773 73 S HN 0.358 nan 8.310 nan 0.000 0.504 74 M N 0.828 120.505 119.600 0.128 0.000 2.081 74 M HA -0.013 4.467 4.480 0.000 0.000 0.261 74 M C 2.334 178.676 176.300 0.070 0.000 1.075 74 M CA 1.394 56.760 55.300 0.110 0.000 1.133 74 M CB -0.839 31.807 32.600 0.077 0.000 1.330 74 M HN 0.198 nan 8.290 nan 0.000 0.414 75 V N 1.247 121.189 119.914 0.046 0.000 2.220 75 V HA -0.337 3.783 4.120 0.000 0.000 0.250 75 V C 2.282 178.361 176.094 -0.024 0.000 1.056 75 V CA 2.480 64.789 62.300 0.015 0.000 1.016 75 V CB -0.676 31.158 31.823 0.018 0.000 0.639 75 V HN 0.545 nan 8.190 nan 0.000 0.446 76 I N 0.024 120.566 120.570 -0.047 0.000 2.423 76 I HA -0.165 4.005 4.170 0.000 0.000 0.254 76 I C 2.152 178.097 176.117 -0.287 0.000 1.151 76 I CA 1.737 62.947 61.300 -0.149 0.000 1.421 76 I CB -0.526 37.379 38.000 -0.158 0.000 1.079 76 I HN 0.362 nan 8.210 nan 0.000 0.431 77 G N 0.433 109.114 108.800 -0.198 0.000 2.394 77 G HA2 -0.179 3.781 3.960 0.000 0.000 0.214 77 G HA3 -0.179 3.781 3.960 0.000 0.000 0.214 77 G C 1.443 176.300 174.900 -0.070 0.000 1.176 77 G CA 0.953 45.949 45.100 -0.173 0.000 0.786 77 G HN 0.410 nan 8.290 nan 0.000 0.533 78 V N -0.415 119.486 119.914 -0.020 0.000 3.444 78 V HA 0.107 4.227 4.120 0.000 0.000 0.271 78 V C 1.903 177.978 176.094 -0.031 0.000 1.188 78 V CA 1.676 63.971 62.300 -0.008 0.000 1.168 78 V CB -0.640 31.190 31.823 0.011 0.000 0.810 78 V HN 0.261 nan 8.190 nan 0.000 0.500 79 T N -1.158 113.355 114.554 -0.068 0.000 3.478 79 T HA 0.092 4.442 4.350 0.000 0.000 0.223 79 T C 1.609 176.254 174.700 -0.091 0.000 0.958 79 T CA 0.259 62.319 62.100 -0.065 0.000 1.324 79 T CB 0.059 68.890 68.868 -0.061 0.000 1.262 79 T HN 0.254 nan 8.240 nan 0.000 0.379 80 E N 1.078 121.194 120.200 -0.140 0.000 2.153 80 E HA 0.074 4.424 4.350 0.000 0.000 0.194 80 E C 1.072 177.567 176.600 -0.175 0.000 0.988 80 E CA 0.987 57.294 56.400 -0.155 0.000 0.811 80 E CB -0.396 29.186 29.700 -0.196 0.000 0.746 80 E HN 0.612 nan 8.360 nan 0.000 0.466 81 G N -0.121 108.536 108.800 -0.238 0.000 2.814 81 G HA2 -0.255 3.705 3.960 0.000 0.000 0.677 81 G HA3 -0.255 3.705 3.960 0.000 0.000 0.677 81 G C -0.667 174.074 174.900 -0.264 0.000 1.429 81 G CA -0.237 44.758 45.100 -0.174 0.000 0.868 81 G HN 0.127 nan 8.290 nan 0.000 0.553 82 F N 0.632 120.587 119.950 0.009 0.000 2.556 82 F HA 0.745 5.272 4.527 0.000 0.000 0.327 82 F C 1.512 177.319 175.800 0.012 0.000 1.059 82 F CA 0.154 58.158 58.000 0.008 0.000 0.953 82 F CB 1.948 40.952 39.000 0.007 0.000 1.227 82 F HN 0.950 nan 8.300 nan 0.000 0.478 83 T N -0.224 114.541 114.554 0.351 0.000 2.801 83 T HA 0.592 4.942 4.350 0.000 0.000 0.324 83 T C -0.145 174.632 174.700 0.128 0.000 1.088 83 T CA -0.140 62.068 62.100 0.179 0.000 0.975 83 T CB 1.188 70.143 68.868 0.146 0.000 1.316 83 T HN 0.748 nan 8.240 nan 0.000 0.533 84 K N -1.580 118.879 120.400 0.099 0.000 5.110 84 K HA 0.173 4.493 4.320 0.000 0.000 0.710 84 K C -1.608 175.058 176.600 0.110 0.000 0.824 84 K CA -0.840 55.505 56.287 0.097 0.000 0.983 84 K CB -0.489 32.060 32.500 0.083 0.000 1.935 84 K HN 0.781 nan 8.250 nan 0.000 0.950 85 K N 0.672 121.128 120.400 0.093 0.000 5.663 85 K HA -0.098 4.222 4.320 0.000 0.000 0.861 85 K C -1.473 175.181 176.600 0.089 0.000 2.175 85 K CA 0.582 56.917 56.287 0.080 0.000 1.596 85 K CB -1.028 31.516 32.500 0.075 0.000 2.697 85 K HN 0.414 nan 8.250 nan 0.000 0.196 86 L N 2.005 123.243 121.223 0.026 0.000 2.350 86 L HA 0.549 4.889 4.340 0.000 0.000 0.260 86 L C -0.301 176.561 176.870 -0.014 0.000 1.015 86 L CA -0.583 54.238 54.840 -0.033 0.000 0.821 86 L CB 1.743 43.718 42.059 -0.140 0.000 1.370 86 L HN 0.546 nan 8.230 nan 0.000 0.416 87 Q N 1.446 121.237 119.800 -0.016 0.000 2.304 87 Q HA 0.774 5.114 4.340 0.000 0.000 0.270 87 Q C -1.468 174.539 176.000 0.012 0.000 1.035 87 Q CA -0.824 54.982 55.803 0.005 0.000 0.781 87 Q CB 2.125 30.873 28.738 0.017 0.000 1.261 87 Q HN 0.537 nan 8.270 nan 0.000 0.444 88 L N 1.493 122.737 121.223 0.035 0.000 2.371 88 L HA 0.664 5.004 4.340 0.000 0.000 0.272 88 L C -0.427 176.506 176.870 0.107 0.000 1.124 88 L CA -1.186 53.709 54.840 0.092 0.000 0.816 88 L CB 0.881 43.008 42.059 0.112 0.000 1.129 88 L HN 0.441 nan 8.230 nan 0.000 0.448 89 V N 1.660 121.660 119.914 0.143 0.000 2.532 89 V HA 0.865 4.985 4.120 0.000 0.000 0.294 89 V C 0.140 176.112 176.094 -0.203 0.000 1.036 89 V CA -0.225 62.073 62.300 -0.002 0.000 0.876 89 V CB 1.338 33.159 31.823 -0.003 0.000 1.012 89 V HN 1.070 nan 8.190 nan 0.000 0.432 90 G N 2.624 111.206 108.800 -0.364 0.000 2.329 90 G HA2 0.327 4.287 3.960 0.000 0.000 0.308 90 G HA3 0.327 4.287 3.960 0.000 0.000 0.308 90 G C -0.806 173.736 174.900 -0.597 0.000 1.587 90 G CA -0.232 44.496 45.100 -0.620 0.000 0.978 90 G HN 1.459 nan 8.290 nan 0.000 0.685 91 V N 1.480 121.159 119.914 -0.392 0.000 2.795 91 V HA 0.311 4.431 4.120 0.000 0.000 0.298 91 V C 1.581 177.566 176.094 -0.182 0.000 1.107 91 V CA 2.260 64.422 62.300 -0.230 0.000 1.270 91 V CB 0.083 31.810 31.823 -0.161 0.000 0.831 91 V HN 2.886 nan 8.190 nan 0.000 0.473 92 G N 5.286 114.049 108.800 -0.062 0.000 2.372 92 G HA2 -0.319 3.641 3.960 0.000 0.000 0.297 92 G HA3 -0.319 3.641 3.960 0.000 0.000 0.297 92 G C 0.125 175.149 174.900 0.208 0.000 1.005 92 G CA 0.962 46.087 45.100 0.042 0.000 1.173 92 G HN 1.087 nan 8.290 nan 0.000 0.511 93 Y N -0.363 119.901 120.300 -0.059 0.000 2.503 93 Y HA 0.177 4.727 4.550 -0.000 0.000 0.277 93 Y C 1.924 177.790 175.900 -0.055 0.000 1.102 93 Y CA -0.181 57.875 58.100 -0.073 0.000 1.261 93 Y CB 0.344 38.758 38.460 -0.075 0.000 1.096 93 Y HN 0.497 nan 8.280 nan 0.000 0.546 94 R N 1.865 122.431 120.500 0.110 0.000 3.367 94 R HA -0.218 4.122 4.340 0.000 0.000 0.130 94 R C -1.171 175.137 176.300 0.014 0.000 1.096 94 R CA 0.556 56.684 56.100 0.046 0.000 0.945 94 R CB -0.330 29.990 30.300 0.034 0.000 2.302 94 R HN 0.315 nan 8.270 nan 0.000 0.225 95 A N 3.205 126.033 122.820 0.015 0.000 2.387 95 A HA 0.863 5.183 4.320 0.000 0.000 0.298 95 A C -0.136 177.457 177.584 0.016 0.000 1.165 95 A CA 0.080 52.122 52.037 0.008 0.000 0.814 95 A CB 1.907 20.913 19.000 0.010 0.000 1.357 95 A HN 0.940 nan 8.150 nan 0.000 0.443 96 A N -1.331 121.501 122.820 0.020 0.000 1.878 96 A HA 0.609 4.929 4.320 0.000 0.000 0.188 96 A C 0.138 177.739 177.584 0.027 0.000 2.104 96 A CA 0.821 52.871 52.037 0.022 0.000 1.140 96 A CB -0.370 18.641 19.000 0.019 0.000 1.057 96 A HN 1.981 nan 8.150 nan 0.000 0.646 97 V N 0.873 120.808 119.914 0.034 0.000 3.699 97 V HA -0.123 3.997 4.120 0.000 0.000 0.431 97 V C -0.816 175.296 176.094 0.029 0.000 0.673 97 V CA 0.940 63.262 62.300 0.037 0.000 1.870 97 V CB -1.968 29.877 31.823 0.037 0.000 2.310 97 V HN 0.638 nan 8.190 nan 0.000 0.488 98 K N 3.769 124.186 120.400 0.028 0.000 2.360 98 K HA 0.612 4.932 4.320 0.000 0.000 0.235 98 K C 0.894 177.506 176.600 0.020 0.000 1.077 98 K CA 0.276 56.576 56.287 0.021 0.000 1.035 98 K CB 1.362 33.874 32.500 0.019 0.000 1.623 98 K HN 1.301 nan 8.250 nan 0.000 0.462 99 G N 2.755 111.567 108.800 0.021 0.000 2.848 99 G HA2 -0.357 3.603 3.960 0.000 0.000 0.246 99 G HA3 -0.357 3.603 3.960 0.000 0.000 0.246 99 G C 0.071 174.985 174.900 0.023 0.000 1.374 99 G CA 0.124 45.235 45.100 0.019 0.000 0.982 99 G HN 0.661 nan 8.290 nan 0.000 0.563 100 N N 0.226 118.939 118.700 0.020 0.000 2.273 100 N HA 0.421 5.161 4.740 0.000 0.000 0.231 100 N C -0.052 175.474 175.510 0.026 0.000 1.134 100 N CA 0.745 53.809 53.050 0.023 0.000 0.856 100 N CB 0.943 39.439 38.487 0.015 0.000 1.068 100 N HN 1.089 nan 8.380 nan 0.000 0.510 101 V N -0.576 119.357 119.914 0.032 0.000 2.443 101 V HA 0.471 4.591 4.120 0.000 0.000 0.293 101 V C 0.068 176.200 176.094 0.064 0.000 1.021 101 V CA -1.109 61.216 62.300 0.041 0.000 0.848 101 V CB 1.247 33.084 31.823 0.024 0.000 0.998 101 V HN 0.075 nan 8.190 nan 0.000 0.424 102 I N 4.471 125.104 120.570 0.106 0.000 2.421 102 I HA 0.162 4.332 4.170 0.000 0.000 0.291 102 I C 0.774 176.947 176.117 0.094 0.000 1.089 102 I CA 0.327 61.689 61.300 0.103 0.000 1.354 102 I CB 0.202 38.279 38.000 0.128 0.000 1.413 102 I HN 0.742 nan 8.210 nan 0.000 0.513 103 N N 8.032 126.765 118.700 0.055 0.000 2.458 103 N HA 0.346 5.086 4.740 0.000 0.000 0.270 103 N C -1.201 174.319 175.510 0.016 0.000 1.102 103 N CA -0.256 52.814 53.050 0.034 0.000 0.967 103 N CB 0.891 39.391 38.487 0.022 0.000 1.078 103 N HN 0.468 nan 8.380 nan 0.000 0.471 104 L N 1.807 123.024 121.223 -0.011 0.000 2.362 104 L HA 0.250 4.590 4.340 0.000 0.000 0.275 104 L C 0.162 176.970 176.870 -0.103 0.000 0.998 104 L CA -0.638 54.171 54.840 -0.051 0.000 0.820 104 L CB 1.962 43.989 42.059 -0.053 0.000 1.270 104 L HN 0.419 nan 8.230 nan 0.000 0.415 105 S N 4.374 120.005 115.700 -0.115 0.000 2.512 105 S HA 0.509 4.979 4.470 0.000 0.000 0.291 105 S C -0.152 174.266 174.600 -0.302 0.000 1.151 105 S CA -0.511 57.601 58.200 -0.146 0.000 1.120 105 S CB -0.061 63.103 63.200 -0.061 0.000 1.029 105 S HN 0.563 nan 8.310 nan 0.000 0.485 106 L N 4.157 125.083 121.223 -0.494 0.000 3.108 106 L HA 0.435 4.775 4.340 0.000 0.000 0.251 106 L C 1.316 177.579 176.870 -1.013 0.000 1.315 106 L CA -0.387 53.844 54.840 -1.015 0.000 1.048 106 L CB 0.193 41.691 42.059 -0.936 0.000 1.432 106 L HN 0.843 nan 8.230 nan 0.000 0.543 107 G N -0.315 108.204 108.800 -0.469 0.000 2.295 107 G HA2 -0.308 3.652 3.960 0.000 0.000 0.287 107 G HA3 -0.308 3.652 3.960 0.000 0.000 0.287 107 G C 0.045 174.740 174.900 -0.341 0.000 1.055 107 G CA 0.256 45.211 45.100 -0.242 0.000 0.922 107 G HN 0.346 nan 8.290 nan 0.000 0.503 108 F N -0.752 119.099 119.950 -0.164 0.000 2.561 108 F HA 0.553 5.080 4.527 -0.000 0.000 0.384 108 F C 1.622 177.350 175.800 -0.121 0.000 1.131 108 F CA -0.628 57.260 58.000 -0.186 0.000 1.133 108 F CB 0.947 39.706 39.000 -0.401 0.000 1.506 108 F HN -0.044 nan 8.300 nan 0.000 0.499 109 S N -0.810 115.021 115.700 0.218 0.000 2.685 109 S HA 0.176 4.646 4.470 0.000 0.000 0.240 109 S C -1.332 173.452 174.600 0.306 0.000 0.967 109 S CA -0.098 58.240 58.200 0.230 0.000 1.009 109 S CB -1.211 62.128 63.200 0.232 0.000 0.776 109 S HN 0.672 nan 8.310 nan 0.000 0.467 110 H N -3.015 116.100 119.070 0.074 0.000 2.895 110 H HA 0.338 4.894 4.556 0.000 0.000 0.254 110 H C -3.680 171.671 175.328 0.039 0.000 1.361 110 H CA -1.508 54.561 56.048 0.034 0.000 1.396 110 H CB -0.644 29.121 29.762 0.004 0.000 1.848 110 H HN -0.122 nan 8.280 nan 0.000 0.468 111 P HA 0.097 nan 4.420 nan 0.000 0.273 111 P C 0.906 178.203 177.300 -0.006 0.000 1.250 111 P CA 0.095 63.175 63.100 -0.033 0.000 0.793 111 P CB 0.944 32.652 31.700 0.013 0.000 1.011 112 V N -3.639 116.232 119.914 -0.073 0.000 2.627 112 V HA 0.208 4.328 4.120 0.000 0.000 0.239 112 V C -0.226 175.856 176.094 -0.020 0.000 1.077 112 V CA 0.454 62.688 62.300 -0.110 0.000 1.103 112 V CB -1.177 30.416 31.823 -0.382 0.000 0.802 112 V HN 0.454 nan 8.190 nan 0.000 0.482 113 D N 1.419 121.824 120.400 0.007 0.000 4.161 113 D HA -0.163 4.477 4.640 0.000 0.000 0.246 113 D C -0.358 176.009 176.300 0.112 0.000 1.064 113 D CA 0.867 54.900 54.000 0.054 0.000 1.187 113 D CB -1.196 39.624 40.800 0.034 0.000 0.871 113 D HN 0.851 nan 8.370 nan 0.000 0.413 114 H N 2.268 121.385 119.070 0.080 0.000 2.463 114 H HA 0.341 4.897 4.556 -0.000 0.000 0.332 114 H C 0.037 175.413 175.328 0.079 0.000 1.127 114 H CA -0.303 55.824 56.048 0.132 0.000 1.238 114 H CB 1.342 31.252 29.762 0.247 0.000 1.478 114 H HN 0.186 nan 8.280 nan 0.000 0.499 115 Q N 5.155 124.717 119.800 -0.396 0.000 2.454 115 Q HA 0.177 4.517 4.340 0.000 0.000 0.255 115 Q C -0.937 174.951 176.000 -0.187 0.000 1.034 115 Q CA -1.140 54.548 55.803 -0.191 0.000 0.736 115 Q CB 0.710 29.363 28.738 -0.143 0.000 1.210 115 Q HN 0.327 nan 8.270 nan 0.000 0.500 116 L N 4.255 125.470 121.223 -0.014 0.000 2.605 116 L HA 0.061 4.401 4.340 0.000 0.000 0.296 116 L C -1.424 175.447 176.870 0.001 0.000 1.255 116 L CA 0.068 54.934 54.840 0.043 0.000 0.879 116 L CB -0.801 41.300 42.059 0.069 0.000 1.124 116 L HN 0.531 nan 8.230 nan 0.000 0.507 117 P HA 0.218 nan 4.420 nan 0.000 0.323 117 P C 0.104 177.414 177.300 0.017 0.000 1.309 117 P CA -0.248 62.857 63.100 0.009 0.000 0.739 117 P CB 0.390 32.102 31.700 0.020 0.000 1.454 118 A N 0.190 123.019 122.820 0.015 0.000 3.257 118 A HA -0.102 4.218 4.320 0.000 0.000 0.187 118 A C 2.221 179.821 177.584 0.026 0.000 0.698 118 A CA 2.047 54.095 52.037 0.018 0.000 1.231 118 A CB -2.199 16.811 19.000 0.017 0.000 0.789 118 A HN 0.612 nan 8.150 nan 0.000 0.503 119 G N -1.466 107.352 108.800 0.029 0.000 2.591 119 G HA2 -0.012 3.948 3.960 0.000 0.000 0.218 119 G HA3 -0.012 3.948 3.960 0.000 0.000 0.218 119 G C 0.616 175.543 174.900 0.044 0.000 1.113 119 G CA 0.836 45.958 45.100 0.037 0.000 0.740 119 G HN 0.484 nan 8.290 nan 0.000 0.569 120 I N 1.440 122.035 120.570 0.043 0.000 2.440 120 I HA 0.498 4.668 4.170 0.000 0.000 0.294 120 I C -0.053 176.093 176.117 0.048 0.000 0.995 120 I CA -0.008 61.322 61.300 0.050 0.000 1.306 120 I CB 1.498 39.528 38.000 0.050 0.000 1.407 120 I HN 0.076 nan 8.210 nan 0.000 0.501 121 T N 4.376 118.960 114.554 0.051 0.000 2.916 121 T HA 0.852 5.202 4.350 0.000 0.000 0.305 121 T C -1.022 173.708 174.700 0.049 0.000 1.119 121 T CA -0.588 61.539 62.100 0.047 0.000 1.008 121 T CB 1.767 70.659 68.868 0.040 0.000 1.129 121 T HN 0.829 nan 8.240 nan 0.000 0.480 122 A N 1.834 124.683 122.820 0.048 0.000 2.479 122 A HA 0.974 5.294 4.320 0.000 0.000 0.296 122 A C -0.995 176.613 177.584 0.040 0.000 1.121 122 A CA -0.660 51.405 52.037 0.047 0.000 0.743 122 A CB 1.965 20.997 19.000 0.054 0.000 1.323 122 A HN 0.816 nan 8.150 nan 0.000 0.415 123 E N -0.551 119.671 120.200 0.037 0.000 2.363 123 E HA 0.387 4.737 4.350 0.000 0.000 0.281 123 E C -1.883 174.735 176.600 0.029 0.000 0.953 123 E CA -0.402 56.016 56.400 0.032 0.000 0.778 123 E CB 1.778 31.495 29.700 0.028 0.000 1.220 123 E HN 0.631 nan 8.360 nan 0.000 0.431 124 C N 5.597 124.913 119.300 0.026 0.000 2.146 124 C HA 0.308 4.768 4.460 0.000 0.000 0.338 124 C C -0.886 174.117 174.990 0.021 0.000 1.074 124 C CA -1.162 57.870 59.018 0.024 0.000 1.527 124 C CB 0.068 27.822 27.740 0.023 0.000 1.915 124 C HN 0.504 nan 8.230 nan 0.000 0.453 125 P HA -0.113 nan 4.420 nan 0.000 0.218 125 P C 0.469 177.779 177.300 0.017 0.000 1.146 125 P CA 1.617 64.729 63.100 0.019 0.000 0.820 125 P CB 0.225 31.937 31.700 0.020 0.000 0.778 126 T N -1.387 113.178 114.554 0.017 0.000 2.831 126 T HA 0.241 4.591 4.350 0.000 0.000 0.287 126 T C 1.021 175.732 174.700 0.017 0.000 1.070 126 T CA -0.652 61.457 62.100 0.016 0.000 1.010 126 T CB 1.449 70.326 68.868 0.016 0.000 1.264 126 T HN -0.143 nan 8.240 nan 0.000 0.532 127 Q N 0.913 120.723 119.800 0.017 0.000 2.230 127 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 127 Q C 1.834 177.848 176.000 0.024 0.000 0.963 127 Q CA 1.351 57.165 55.803 0.019 0.000 0.866 127 Q CB -0.321 28.428 28.738 0.018 0.000 0.931 127 Q HN 0.878 nan 8.270 nan 0.000 0.452 128 T N -2.603 111.965 114.554 0.024 0.000 3.186 128 T HA 0.316 4.666 4.350 0.000 0.000 0.257 128 T C 0.211 174.926 174.700 0.025 0.000 1.029 128 T CA -0.224 61.895 62.100 0.031 0.000 0.916 128 T CB 0.424 69.309 68.868 0.029 0.000 1.041 128 T HN -0.042 nan 8.240 nan 0.000 0.562 129 E N 0.991 121.204 120.200 0.021 0.000 2.263 129 E HA 0.536 4.886 4.350 0.000 0.000 0.268 129 E C -1.312 175.300 176.600 0.020 0.000 0.884 129 E CA -0.684 55.728 56.400 0.020 0.000 0.766 129 E CB 2.251 31.963 29.700 0.021 0.000 1.196 129 E HN 0.386 nan 8.360 nan 0.000 0.416 130 I N 3.207 123.787 120.570 0.017 0.000 2.436 130 I HA 0.371 4.541 4.170 0.000 0.000 0.289 130 I C -0.315 175.818 176.117 0.027 0.000 1.010 130 I CA -1.154 60.158 61.300 0.020 0.000 1.098 130 I CB 1.795 39.802 38.000 0.011 0.000 1.266 130 I HN 0.200 nan 8.210 nan 0.000 0.434 131 V N 6.807 126.742 119.914 0.034 0.000 2.656 131 V HA 0.757 4.877 4.120 0.000 0.000 0.307 131 V C -0.948 175.174 176.094 0.046 0.000 1.051 131 V CA -0.641 61.685 62.300 0.043 0.000 0.893 131 V CB 1.922 33.771 31.823 0.043 0.000 0.999 131 V HN 0.660 nan 8.190 nan 0.000 0.426 132 L N 2.256 123.512 121.223 0.055 0.000 2.485 132 L HA 0.654 4.994 4.340 0.000 0.000 0.260 132 L C -0.140 176.772 176.870 0.070 0.000 0.998 132 L CA -0.825 54.050 54.840 0.058 0.000 0.883 132 L CB 1.233 43.325 42.059 0.054 0.000 1.196 132 L HN 0.534 nan 8.230 nan 0.000 0.443 133 K N 1.956 122.399 120.400 0.070 0.000 2.202 133 K HA 0.778 5.098 4.320 0.000 0.000 0.264 133 K C 0.269 176.926 176.600 0.095 0.000 1.010 133 K CA -0.098 56.243 56.287 0.089 0.000 0.940 133 K CB 1.877 34.419 32.500 0.070 0.000 0.983 133 K HN 0.855 nan 8.250 nan 0.000 0.475 134 G N -0.729 108.154 108.800 0.139 0.000 2.663 134 G HA2 0.484 4.444 3.960 0.000 0.000 0.299 134 G HA3 0.484 4.444 3.960 0.000 0.000 0.299 134 G C -0.473 174.556 174.900 0.214 0.000 1.372 134 G CA -0.129 45.053 45.100 0.137 0.000 0.781 134 G HN 0.485 nan 8.290 nan 0.000 0.491 135 A N -1.179 121.754 122.820 0.188 0.000 2.013 135 A HA 0.388 4.708 4.320 0.000 0.000 0.204 135 A C 0.679 178.453 177.584 0.316 0.000 1.262 135 A CA 0.789 52.969 52.037 0.239 0.000 0.800 135 A CB 0.110 19.184 19.000 0.124 0.000 0.909 135 A HN 0.465 nan 8.150 nan 0.000 0.472 136 D N 0.521 121.012 120.400 0.152 0.000 2.365 136 D HA 0.143 4.783 4.640 0.000 0.000 0.237 136 D C 0.833 177.068 176.300 -0.108 0.000 1.190 136 D CA -0.056 53.977 54.000 0.055 0.000 0.867 136 D CB 1.074 41.889 40.800 0.024 0.000 1.050 136 D HN 0.308 nan 8.370 nan 0.000 0.491 137 K N 2.993 123.199 120.400 -0.323 0.000 2.147 137 K HA -0.157 4.163 4.320 0.000 0.000 0.205 137 K C 1.588 177.991 176.600 -0.328 0.000 1.049 137 K CA 0.812 56.685 56.287 -0.690 0.000 0.936 137 K CB 0.215 32.122 32.500 -0.989 0.000 0.722 137 K HN 0.427 nan 8.250 nan 0.000 0.446 138 Q N 0.560 120.249 119.800 -0.186 0.000 2.226 138 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 138 Q C 1.763 177.711 176.000 -0.088 0.000 0.975 138 Q CA 1.127 56.860 55.803 -0.116 0.000 0.866 138 Q CB 0.277 28.973 28.738 -0.071 0.000 0.915 138 Q HN 0.229 nan 8.270 nan 0.000 0.440 139 V N 0.751 120.617 119.914 -0.080 0.000 2.403 139 V HA -0.199 3.921 4.120 0.000 0.000 0.239 139 V C 2.225 178.296 176.094 -0.037 0.000 1.041 139 V CA 1.203 63.479 62.300 -0.040 0.000 1.051 139 V CB -0.416 31.399 31.823 -0.013 0.000 0.704 139 V HN 0.431 nan 8.190 nan 0.000 0.472 140 I N 0.933 121.470 120.570 -0.054 0.000 2.479 140 I HA -0.111 4.059 4.170 0.000 0.000 0.258 140 I C 2.172 178.264 176.117 -0.042 0.000 1.165 140 I CA 1.941 63.220 61.300 -0.035 0.000 1.422 140 I CB -1.618 36.357 38.000 -0.042 0.000 1.087 140 I HN 0.166 nan 8.210 nan 0.000 0.441 141 G N 0.063 108.814 108.800 -0.082 0.000 2.464 141 G HA2 -0.268 3.692 3.960 0.000 0.000 0.214 141 G HA3 -0.268 3.692 3.960 0.000 0.000 0.214 141 G C 1.545 176.433 174.900 -0.020 0.000 1.218 141 G CA 0.963 46.025 45.100 -0.064 0.000 0.794 141 G HN 0.419 nan 8.290 nan 0.000 0.542 142 Q N 0.083 119.868 119.800 -0.026 0.000 2.014 142 Q HA -0.100 4.240 4.340 0.000 0.000 0.207 142 Q C 2.775 178.764 176.000 -0.018 0.000 0.993 142 Q CA 1.799 57.592 55.803 -0.017 0.000 0.850 142 Q CB -0.878 27.854 28.738 -0.011 0.000 0.916 142 Q HN 0.226 nan 8.270 nan 0.000 0.417 143 V N 0.673 120.585 119.914 -0.002 0.000 2.317 143 V HA -0.378 3.742 4.120 0.000 0.000 0.251 143 V C 2.218 178.271 176.094 -0.068 0.000 1.065 143 V CA 2.039 64.337 62.300 -0.003 0.000 1.049 143 V CB -1.345 30.506 31.823 0.047 0.000 0.651 143 V HN 0.549 nan 8.190 nan 0.000 0.450 144 A N -0.137 122.672 122.820 -0.018 0.000 1.851 144 A HA -0.194 4.126 4.320 0.000 0.000 0.216 144 A C 2.486 180.017 177.584 -0.088 0.000 1.195 144 A CA 2.495 54.525 52.037 -0.012 0.000 0.622 144 A CB -1.097 18.008 19.000 0.175 0.000 0.831 144 A HN 0.648 nan 8.150 nan 0.000 0.444 145 A N 0.038 122.850 122.820 -0.013 0.000 1.927 145 A HA -0.292 4.028 4.320 0.000 0.000 0.220 145 A C 1.773 179.253 177.584 -0.173 0.000 1.185 145 A CA 2.258 54.269 52.037 -0.043 0.000 0.639 145 A CB -0.808 18.188 19.000 -0.008 0.000 0.820 145 A HN 0.537 nan 8.150 nan 0.000 0.451 146 D N 0.070 120.335 120.400 -0.225 0.000 2.084 146 D HA -0.133 4.507 4.640 0.000 0.000 0.194 146 D C 2.036 177.937 176.300 -0.665 0.000 0.990 146 D CA 1.268 55.031 54.000 -0.395 0.000 0.826 146 D CB -0.550 40.042 40.800 -0.347 0.000 0.971 146 D HN 0.465 nan 8.370 nan 0.000 0.453 147 L N 0.394 121.275 121.223 -0.571 0.000 2.013 147 L HA -0.207 4.133 4.340 0.000 0.000 0.212 147 L C 2.711 179.367 176.870 -0.356 0.000 1.073 147 L CA 1.281 55.841 54.840 -0.467 0.000 0.753 147 L CB -0.445 41.456 42.059 -0.264 0.000 0.890 147 L HN 0.013 nan 8.230 nan 0.000 0.432 148 R N -0.039 120.271 120.500 -0.318 0.000 2.105 148 R HA -0.179 4.161 4.340 0.000 0.000 0.239 148 R C 2.351 178.542 176.300 -0.182 0.000 1.135 148 R CA 1.357 57.303 56.100 -0.257 0.000 0.967 148 R CB -0.243 29.871 30.300 -0.310 0.000 0.861 148 R HN 0.394 nan 8.270 nan 0.000 0.442 149 A N -0.004 122.670 122.820 -0.245 0.000 1.978 149 A HA -0.201 4.119 4.320 0.000 0.000 0.220 149 A C 1.843 179.404 177.584 -0.039 0.000 1.170 149 A CA 1.212 53.151 52.037 -0.163 0.000 0.636 149 A CB -0.829 18.039 19.000 -0.219 0.000 0.810 149 A HN 0.525 nan 8.150 nan 0.000 0.448 150 Y N -1.756 118.535 120.300 -0.015 0.000 2.193 150 Y HA -0.136 4.414 4.550 0.000 0.000 0.285 150 Y C 1.498 177.461 175.900 0.105 0.000 1.166 150 Y CA 1.278 59.414 58.100 0.061 0.000 1.181 150 Y CB 0.116 38.599 38.460 0.038 0.000 0.976 150 Y HN 0.251 nan 8.280 nan 0.000 0.520 151 R N 0.348 120.939 120.500 0.152 0.000 3.101 151 R HA 0.190 4.530 4.340 0.000 0.000 0.242 151 R C -1.330 174.993 176.300 0.039 0.000 1.831 151 R CA -0.261 55.886 56.100 0.078 0.000 1.321 151 R CB 0.236 30.509 30.300 -0.047 0.000 1.512 151 R HN -0.038 nan 8.270 nan 0.000 0.568 152 R N 2.759 123.282 120.500 0.039 0.000 2.585 152 R HA 0.109 4.449 4.340 0.000 0.000 0.275 152 R C -2.008 174.313 176.300 0.035 0.000 1.018 152 R CA -1.377 54.733 56.100 0.018 0.000 1.072 152 R CB 0.166 30.479 30.300 0.022 0.000 0.953 152 R HN 0.291 nan 8.270 nan 0.000 0.419 153 P HA -0.103 nan 4.420 nan 0.000 0.255 153 P C -0.679 176.642 177.300 0.035 0.000 1.173 153 P CA 0.475 63.594 63.100 0.032 0.000 0.780 153 P CB 0.193 31.905 31.700 0.020 0.000 0.758 154 E N 6.571 126.804 120.200 0.054 0.000 2.338 154 E HA 0.143 4.493 4.350 0.000 0.000 0.272 154 E C -1.949 174.673 176.600 0.035 0.000 1.029 154 E CA -1.940 54.502 56.400 0.069 0.000 0.872 154 E CB -0.001 29.769 29.700 0.117 0.000 1.015 154 E HN 0.320 nan 8.360 nan 0.000 0.417 155 P HA 0.008 nan 4.420 nan 0.000 0.257 155 P C -0.396 176.744 177.300 -0.268 0.000 1.325 155 P CA 0.430 63.431 63.100 -0.165 0.000 0.850 155 P CB -0.064 31.476 31.700 -0.266 0.000 1.324 156 Y N 0.024 120.325 120.300 0.002 0.000 2.498 156 Y HA 0.286 4.836 4.550 0.000 0.000 0.259 156 Y C 2.151 178.045 175.900 -0.009 0.000 1.086 156 Y CA 0.542 58.640 58.100 -0.003 0.000 1.287 156 Y CB 0.693 39.151 38.460 -0.002 0.000 1.146 156 Y HN -0.167 nan 8.280 nan 0.000 0.523 157 K N -1.607 118.864 120.400 0.118 0.000 2.585 157 K HA 0.278 4.598 4.320 0.000 0.000 0.210 157 K C 0.888 177.499 176.600 0.018 0.000 1.294 157 K CA 0.555 56.873 56.287 0.053 0.000 1.025 157 K CB 1.594 34.115 32.500 0.035 0.000 1.076 157 K HN 0.136 nan 8.250 nan 0.000 0.613 158 G N 2.194 111.007 108.800 0.021 0.000 2.176 158 G HA2 -0.317 3.643 3.960 0.000 0.000 0.253 158 G HA3 -0.317 3.643 3.960 0.000 0.000 0.253 158 G C -0.044 174.863 174.900 0.011 0.000 0.979 158 G CA 0.281 45.387 45.100 0.010 0.000 0.641 158 G HN 0.178 nan 8.290 nan 0.000 0.530 159 K N 0.743 121.148 120.400 0.009 0.000 2.485 159 K HA 0.462 4.782 4.320 0.000 0.000 0.277 159 K C 0.985 177.637 176.600 0.087 0.000 0.990 159 K CA 1.326 57.611 56.287 -0.003 0.000 0.994 159 K CB 0.127 32.605 32.500 -0.036 0.000 0.906 159 K HN 1.607 nan 8.250 nan 0.000 0.488 160 G N 0.558 109.470 108.800 0.187 0.000 2.384 160 G HA2 -0.164 3.796 3.960 0.000 0.000 0.668 160 G HA3 -0.164 3.796 3.960 0.000 0.000 0.668 160 G C -1.205 173.763 174.900 0.112 0.000 1.280 160 G CA -0.793 44.438 45.100 0.218 0.000 0.992 160 G HN 0.485 nan 8.290 nan 0.000 0.512 161 V N 1.657 121.587 119.914 0.028 0.000 2.508 161 V HA 0.512 4.632 4.120 0.000 0.000 0.281 161 V C 1.050 177.079 176.094 -0.107 0.000 1.041 161 V CA 0.473 62.745 62.300 -0.047 0.000 1.016 161 V CB 0.737 32.503 31.823 -0.095 0.000 0.984 161 V HN 0.818 nan 8.190 nan 0.000 0.478 162 R N 2.792 123.219 120.500 -0.122 0.000 3.150 162 R HA 0.537 4.877 4.340 0.000 0.000 0.236 162 R C -0.298 175.861 176.300 -0.235 0.000 1.469 162 R CA -0.649 55.368 56.100 -0.139 0.000 1.045 162 R CB 0.860 31.152 30.300 -0.013 0.000 1.481 162 R HN 0.502 nan 8.270 nan 0.000 0.506 163 Y N -1.439 118.861 120.300 -0.000 0.000 2.583 163 Y HA 0.359 4.909 4.550 0.000 0.000 0.270 163 Y C 1.130 177.031 175.900 0.002 0.000 1.113 163 Y CA 1.033 59.132 58.100 -0.003 0.000 1.307 163 Y CB 0.510 38.965 38.460 -0.009 0.000 1.369 163 Y HN 0.751 nan 8.280 nan 0.000 0.506 164 A N -1.021 121.911 122.820 0.186 0.000 3.441 164 A HA -0.130 4.190 4.320 0.000 0.000 0.197 164 A C 0.381 178.015 177.584 0.083 0.000 0.732 164 A CA 0.582 52.681 52.037 0.104 0.000 2.245 164 A CB -1.761 17.293 19.000 0.090 0.000 0.510 164 A HN 0.302 nan 8.150 nan 0.000 0.589 165 D N 2.063 122.521 120.400 0.097 0.000 2.413 165 D HA 0.314 4.954 4.640 0.000 0.000 0.237 165 D C 0.583 176.911 176.300 0.047 0.000 1.171 165 D CA 0.833 54.845 54.000 0.020 0.000 0.839 165 D CB -0.213 40.530 40.800 -0.095 0.000 0.950 165 D HN 0.880 nan 8.370 nan 0.000 0.499 166 E N -0.075 120.179 120.200 0.090 0.000 2.376 166 E HA 0.228 4.578 4.350 0.000 0.000 0.254 166 E C 1.029 177.656 176.600 0.045 0.000 1.213 166 E CA -0.734 55.720 56.400 0.091 0.000 0.945 166 E CB 0.921 30.672 29.700 0.085 0.000 1.057 166 E HN -0.047 nan 8.360 nan 0.000 0.479 167 V N -2.662 117.275 119.914 0.038 0.000 3.193 167 V HA 0.163 4.283 4.120 0.000 0.000 0.237 167 V C 0.431 176.532 176.094 0.011 0.000 1.447 167 V CA 0.030 62.340 62.300 0.017 0.000 1.227 167 V CB -0.475 31.354 31.823 0.008 0.000 1.040 167 V HN 1.110 nan 8.190 nan 0.000 0.458 168 V N 0.731 120.654 119.914 0.015 0.000 5.791 168 V HA -0.317 3.803 4.120 0.000 0.000 0.239 168 V C 1.411 177.498 176.094 -0.012 0.000 0.714 168 V CA 1.528 63.830 62.300 0.004 0.000 0.851 168 V CB -2.582 29.246 31.823 0.008 0.000 0.957 168 V HN 0.809 nan 8.190 nan 0.000 0.419 169 R N 2.985 123.472 120.500 -0.023 0.000 2.096 169 R HA 0.034 4.374 4.340 0.000 0.000 0.240 169 R C 1.339 177.612 176.300 -0.045 0.000 1.139 169 R CA 1.675 57.755 56.100 -0.033 0.000 0.952 169 R CB -0.514 29.761 30.300 -0.043 0.000 0.854 169 R HN 1.974 nan 8.270 nan 0.000 0.436 170 T N -0.813 113.700 114.554 -0.067 0.000 0.541 170 T HA -0.211 4.139 4.350 0.000 0.000 0.774 170 T C -0.536 174.107 174.700 -0.095 0.000 0.992 170 T CA 0.731 62.782 62.100 -0.081 0.000 4.077 170 T CB -0.076 68.771 68.868 -0.034 0.000 2.303 170 T HN 0.316 nan 8.240 nan 0.000 0.398 171 K N 1.247 121.573 120.400 -0.123 0.000 2.575 171 K HA 0.543 4.863 4.320 0.000 0.000 0.279 171 K C -1.241 175.361 176.600 0.004 0.000 0.969 171 K CA -0.728 55.500 56.287 -0.099 0.000 0.868 171 K CB 1.768 34.157 32.500 -0.185 0.000 1.457 171 K HN 0.774 nan 8.250 nan 0.000 0.426 172 E N 1.300 121.531 120.200 0.052 0.000 2.283 172 E HA 0.439 4.789 4.350 0.000 0.000 0.278 172 E C -0.325 176.394 176.600 0.199 0.000 1.027 172 E CA -0.561 55.910 56.400 0.118 0.000 0.843 172 E CB 1.290 31.028 29.700 0.064 0.000 1.062 172 E HN 0.690 nan 8.360 nan 0.000 0.401 173 A N 3.092 126.052 122.820 0.234 0.000 2.429 173 A HA 0.122 4.442 4.320 0.000 0.000 0.242 173 A C 0.358 178.006 177.584 0.107 0.000 1.088 173 A CA -0.420 51.732 52.037 0.191 0.000 0.784 173 A CB 0.005 19.007 19.000 0.003 0.000 1.038 173 A HN 0.578 nan 8.150 nan 0.000 0.501 174 K N 0.596 121.046 120.400 0.083 0.000 2.274 174 K HA 0.090 4.410 4.320 0.000 0.000 0.255 174 K C -0.665 175.954 176.600 0.031 0.000 1.005 174 K CA 0.293 56.612 56.287 0.053 0.000 0.864 174 K CB 0.065 32.588 32.500 0.039 0.000 1.013 174 K HN 0.301 nan 8.250 nan 0.000 0.519 175 K N 2.336 122.750 120.400 0.024 0.000 2.220 175 K HA 0.113 4.433 4.320 0.000 0.000 0.283 175 K C -0.333 176.272 176.600 0.009 0.000 1.098 175 K CA 0.141 56.437 56.287 0.016 0.000 0.928 175 K CB -0.058 32.451 32.500 0.014 0.000 1.214 175 K HN 0.716 nan 8.250 nan 0.000 0.442 176 K N 0.000 120.403 120.400 0.005 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 176 K CB 0.000 32.500 32.500 0.000 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543