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 1cvj_1_H DATA FIRST_RESID 11 DATA SEQUENCE ASLYVGDLHP DVTEAMLYEK FSPAGPILSI RVCRDMITRR SLGYAYVNFQ DATA SEQUENCE QPADAERALD TMNFDVIKGK PVRIMWSQRD PSLRKSGVGN IFIXXXXXXX DATA SEQUENCE XXKALYDTFS AFGNILSCKV VCXXXXSKGY GFVHFETQEA AEXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXFKS 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.796 177.584 0.353 0.000 1.274 11 A CA 0.000 52.226 52.037 0.314 0.000 0.836 11 A CB 0.000 19.150 19.000 0.250 0.000 0.831 12 S N 0.241 116.148 115.700 0.345 0.000 2.509 12 S HA 0.831 5.301 4.470 -0.000 0.000 0.297 12 S C -0.437 174.376 174.600 0.354 0.000 1.118 12 S CA -0.321 58.051 58.200 0.287 0.000 1.074 12 S CB 1.344 64.648 63.200 0.173 0.000 1.038 12 S HN 0.442 nan 8.310 nan 0.000 0.498 13 L N 2.773 124.142 121.223 0.244 0.000 2.386 13 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 13 L C -1.053 175.926 176.870 0.182 0.000 0.993 13 L CA -0.946 53.972 54.840 0.131 0.000 0.819 13 L CB 1.555 43.568 42.059 -0.077 0.000 1.294 13 L HN 0.713 nan 8.230 nan 0.000 0.414 14 Y N 3.672 124.003 120.300 0.052 0.000 2.310 14 Y HA 0.576 5.126 4.550 -0.000 0.000 0.326 14 Y C -0.577 175.274 175.900 -0.082 0.000 1.151 14 Y CA -0.664 57.430 58.100 -0.010 0.000 1.195 14 Y CB 1.669 40.119 38.460 -0.017 0.000 1.210 14 Y HN 0.234 nan 8.280 nan 0.000 0.483 15 V N 6.291 125.770 119.914 -0.726 0.000 2.555 15 V HA 0.838 4.958 4.120 -0.000 0.000 0.283 15 V C -0.422 175.251 176.094 -0.702 0.000 1.020 15 V CA 0.333 62.320 62.300 -0.521 0.000 0.883 15 V CB 0.651 32.335 31.823 -0.232 0.000 1.030 15 V HN 1.112 nan 8.190 nan 0.000 0.448 16 G N 2.987 111.349 108.800 -0.731 0.000 2.795 16 G HA2 0.625 4.585 3.960 -0.000 0.000 0.267 16 G HA3 0.625 4.585 3.960 -0.000 0.000 0.267 16 G C -0.308 174.552 174.900 -0.066 0.000 1.362 16 G CA -0.003 44.875 45.100 -0.370 0.000 1.048 16 G HN 0.997 nan 8.290 nan 0.000 0.547 17 D N -1.586 118.836 120.400 0.036 0.000 2.772 17 D HA -0.124 4.516 4.640 -0.000 0.000 0.233 17 D C -0.148 176.176 176.300 0.041 0.000 1.143 17 D CA 0.527 54.562 54.000 0.059 0.000 0.700 17 D CB -1.066 39.784 40.800 0.082 0.000 1.076 17 D HN 0.061 nan 8.370 nan 0.000 0.430 18 L N 0.915 122.151 121.223 0.021 0.000 2.350 18 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 18 L C 1.009 177.917 176.870 0.062 0.000 1.099 18 L CA -0.304 54.556 54.840 0.032 0.000 0.808 18 L CB 0.917 42.969 42.059 -0.012 0.000 1.149 18 L HN 0.138 nan 8.230 nan 0.000 0.442 19 H N 5.808 124.876 119.070 -0.003 0.000 2.848 19 H HA 0.091 4.647 4.556 -0.000 0.000 0.341 19 H C -1.686 173.638 175.328 -0.007 0.000 1.060 19 H CA -1.439 54.609 56.048 0.001 0.000 1.444 19 H CB 1.347 31.109 29.762 0.001 0.000 1.446 19 H HN 0.425 nan 8.280 nan 0.000 0.583 20 P HA -0.170 nan 4.420 nan 0.000 0.221 20 P C 0.291 177.680 177.300 0.148 0.000 1.141 20 P CA 1.236 64.331 63.100 -0.010 0.000 0.794 20 P CB 0.475 32.098 31.700 -0.128 0.000 0.764 21 D N -1.202 119.439 120.400 0.403 0.000 2.417 21 D HA 0.060 4.700 4.640 -0.000 0.000 0.207 21 D C 0.444 176.790 176.300 0.077 0.000 1.075 21 D CA 0.001 54.110 54.000 0.181 0.000 0.851 21 D CB 0.527 41.401 40.800 0.124 0.000 0.976 21 D HN 0.006 nan 8.370 nan 0.000 0.505 22 V N 2.797 122.765 119.914 0.090 0.000 2.557 22 V HA 0.022 4.142 4.120 -0.000 0.000 0.301 22 V C 1.180 177.282 176.094 0.014 0.000 1.026 22 V CA 0.448 62.767 62.300 0.031 0.000 1.137 22 V CB 0.488 32.335 31.823 0.041 0.000 0.917 22 V HN 0.214 nan 8.190 nan 0.000 0.484 23 T N 1.253 115.812 114.554 0.008 0.000 2.910 23 T HA 0.405 4.755 4.350 -0.000 0.000 0.279 23 T C 0.871 175.577 174.700 0.010 0.000 0.989 23 T CA -0.687 61.414 62.100 0.001 0.000 0.968 23 T CB 1.386 70.254 68.868 0.001 0.000 1.135 23 T HN 0.607 nan 8.240 nan 0.000 0.562 24 E N 0.091 120.291 120.200 0.000 0.000 2.152 24 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 24 E C 2.362 178.997 176.600 0.057 0.000 0.983 24 E CA 0.837 57.244 56.400 0.011 0.000 0.818 24 E CB -0.332 29.357 29.700 -0.020 0.000 0.758 24 E HN 0.722 nan 8.360 nan 0.000 0.467 25 A N 1.353 124.200 122.820 0.045 0.000 1.902 25 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 25 A C 2.186 179.842 177.584 0.121 0.000 1.181 25 A CA 1.376 53.462 52.037 0.082 0.000 0.623 25 A CB -0.437 18.587 19.000 0.040 0.000 0.818 25 A HN 0.122 nan 8.150 nan 0.000 0.443 26 M N -0.638 119.005 119.600 0.072 0.000 2.117 26 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 26 M C 2.110 178.461 176.300 0.085 0.000 1.065 26 M CA 1.334 56.666 55.300 0.054 0.000 1.114 26 M CB -0.549 32.064 32.600 0.022 0.000 1.361 26 M HN 0.336 nan 8.290 nan 0.000 0.408 27 L N -1.223 120.081 121.223 0.135 0.000 2.083 27 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 27 L C 2.639 179.700 176.870 0.319 0.000 1.083 27 L CA 1.307 56.306 54.840 0.264 0.000 0.752 27 L CB -0.827 41.356 42.059 0.208 0.000 0.899 27 L HN 0.251 nan 8.230 nan 0.000 0.433 28 Y N 1.189 121.546 120.300 0.095 0.000 2.145 28 Y HA -0.259 4.290 4.550 -0.000 0.000 0.286 28 Y C 2.466 178.397 175.900 0.051 0.000 1.145 28 Y CA 1.653 59.786 58.100 0.056 0.000 1.148 28 Y CB -0.224 38.236 38.460 -0.000 0.000 0.981 28 Y HN 0.210 nan 8.280 nan 0.000 0.507 29 E N -0.233 119.949 120.200 -0.029 0.000 2.085 29 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 29 E C 2.084 178.580 176.600 -0.173 0.000 0.994 29 E CA 1.471 57.793 56.400 -0.130 0.000 0.801 29 E CB -0.180 29.503 29.700 -0.027 0.000 0.743 29 E HN 0.193 nan 8.360 nan 0.000 0.453 30 K N 0.871 121.190 120.400 -0.136 0.000 1.984 30 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 30 K C 1.665 178.032 176.600 -0.389 0.000 1.046 30 K CA 1.448 57.562 56.287 -0.288 0.000 0.934 30 K CB -0.397 31.875 32.500 -0.380 0.000 0.717 30 K HN 0.037 nan 8.250 nan 0.000 0.438 31 F N 0.358 120.256 119.950 -0.087 0.000 2.416 31 F HA 0.085 4.612 4.527 -0.000 0.000 0.296 31 F C 2.563 178.329 175.800 -0.056 0.000 1.099 31 F CA 0.906 58.903 58.000 -0.005 0.000 1.427 31 F CB -0.741 38.285 39.000 0.043 0.000 1.079 31 F HN 0.068 nan 8.300 nan 0.000 0.536 32 S N 0.870 116.466 115.700 -0.173 0.000 2.389 32 S HA -0.210 4.259 4.470 -0.000 0.000 0.231 32 S C -0.350 174.196 174.600 -0.090 0.000 1.052 32 S CA 1.968 59.961 58.200 -0.345 0.000 1.053 32 S CB -1.198 61.485 63.200 -0.862 0.000 0.886 32 S HN 0.132 nan 8.310 nan 0.000 0.456 33 P HA -0.032 nan 4.420 nan 0.000 0.217 33 P C 1.397 178.726 177.300 0.048 0.000 1.148 33 P CA 1.517 64.600 63.100 -0.027 0.000 0.828 33 P CB -0.248 31.413 31.700 -0.065 0.000 0.783 34 A N -1.286 121.618 122.820 0.140 0.000 2.015 34 A HA 0.348 4.668 4.320 -0.000 0.000 0.219 34 A C 1.224 178.926 177.584 0.196 0.000 1.163 34 A CA 1.544 53.670 52.037 0.148 0.000 0.646 34 A CB -0.806 18.279 19.000 0.141 0.000 0.806 34 A HN 0.356 nan 8.150 nan 0.000 0.448 35 G N -2.037 106.963 108.800 0.334 0.000 2.339 35 G HA2 0.377 4.336 3.960 -0.000 0.000 0.302 35 G HA3 0.377 4.336 3.960 -0.000 0.000 0.302 35 G C -3.448 171.632 174.900 0.299 0.000 1.425 35 G CA -0.409 44.862 45.100 0.286 0.000 0.899 35 G HN -0.003 nan 8.290 nan 0.000 0.619 36 P HA 0.242 nan 4.420 nan 0.000 0.261 36 P C -0.109 177.244 177.300 0.088 0.000 1.183 36 P CA 0.324 63.504 63.100 0.134 0.000 0.761 36 P CB 0.705 32.471 31.700 0.110 0.000 0.785 37 I N 3.668 124.226 120.570 -0.020 0.000 2.428 37 I HA 0.089 4.259 4.170 -0.000 0.000 0.296 37 I C 1.690 177.763 176.117 -0.074 0.000 0.985 37 I CA -0.695 60.489 61.300 -0.192 0.000 1.260 37 I CB 1.662 39.537 38.000 -0.209 0.000 1.389 37 I HN 0.268 nan 8.210 nan 0.000 0.484 38 L N 4.571 125.742 121.223 -0.087 0.000 2.185 38 L HA 0.160 4.500 4.340 -0.000 0.000 0.198 38 L C 0.670 177.504 176.870 -0.060 0.000 1.079 38 L CA 1.244 56.061 54.840 -0.039 0.000 0.780 38 L CB 0.120 42.176 42.059 -0.005 0.000 0.955 38 L HN 0.807 nan 8.230 nan 0.000 0.462 39 S N -1.568 114.085 115.700 -0.078 0.000 2.588 39 S HA 0.667 5.137 4.470 -0.000 0.000 0.269 39 S C -1.176 173.376 174.600 -0.080 0.000 1.157 39 S CA -0.860 57.297 58.200 -0.072 0.000 0.824 39 S CB 1.830 65.003 63.200 -0.046 0.000 1.126 39 S HN -0.061 nan 8.310 nan 0.000 0.464 40 I N 1.205 121.737 120.570 -0.063 0.000 2.607 40 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 40 I C -0.385 175.713 176.117 -0.032 0.000 1.129 40 I CA -0.360 60.907 61.300 -0.056 0.000 1.042 40 I CB 1.988 39.964 38.000 -0.040 0.000 1.242 40 I HN 0.940 nan 8.210 nan 0.000 0.421 41 R N 4.874 125.368 120.500 -0.010 0.000 2.621 41 R HA 0.728 5.067 4.340 -0.000 0.000 0.284 41 R C -2.167 174.095 176.300 -0.063 0.000 0.998 41 R CA -0.467 55.627 56.100 -0.010 0.000 0.895 41 R CB 2.726 33.055 30.300 0.048 0.000 1.195 41 R HN 0.393 nan 8.270 nan 0.000 0.450 42 V N 4.364 124.218 119.914 -0.101 0.000 2.357 42 V HA 0.276 4.395 4.120 -0.000 0.000 0.284 42 V C -0.052 175.914 176.094 -0.212 0.000 1.018 42 V CA -0.715 61.474 62.300 -0.186 0.000 0.841 42 V CB 1.368 33.111 31.823 -0.133 0.000 0.991 42 V HN 0.820 nan 8.190 nan 0.000 0.437 43 C N 6.971 126.041 119.300 -0.384 0.000 2.627 43 C HA 0.460 4.920 4.460 -0.000 0.000 0.404 43 C C 0.814 175.659 174.990 -0.242 0.000 1.340 43 C CA -0.636 58.180 59.018 -0.336 0.000 1.758 43 C CB -1.241 26.145 27.740 -0.590 0.000 2.501 43 C HN 0.807 nan 8.230 nan 0.000 0.588 44 R N 1.260 121.688 120.500 -0.120 0.000 2.854 44 R HA 0.414 4.754 4.340 -0.000 0.000 0.271 44 R C -0.667 175.612 176.300 -0.034 0.000 0.996 44 R CA -0.792 55.264 56.100 -0.074 0.000 0.961 44 R CB 1.307 31.574 30.300 -0.055 0.000 1.182 44 R HN 0.753 nan 8.270 nan 0.000 0.479 45 D N 0.960 121.349 120.400 -0.018 0.000 2.472 45 D HA -0.090 4.550 4.640 -0.000 0.000 0.237 45 D C 1.248 177.548 176.300 -0.000 0.000 1.141 45 D CA 0.026 54.026 54.000 -0.000 0.000 0.875 45 D CB 0.828 41.630 40.800 0.004 0.000 1.192 45 D HN 0.382 nan 8.370 nan 0.000 0.450 46 M N 3.829 123.433 119.600 0.008 0.000 2.539 46 M HA -0.210 4.270 4.480 -0.000 0.000 0.265 46 M C 1.515 177.817 176.300 0.003 0.000 1.064 46 M CA 2.058 57.363 55.300 0.007 0.000 1.077 46 M CB -0.245 32.363 32.600 0.012 0.000 1.246 46 M HN 0.706 nan 8.290 nan 0.000 0.470 47 I N -2.995 117.578 120.570 0.004 0.000 2.731 47 I HA 0.031 4.201 4.170 -0.000 0.000 0.260 47 I C 2.192 178.310 176.117 0.001 0.000 1.138 47 I CA 1.710 63.011 61.300 0.002 0.000 1.461 47 I CB -2.574 35.428 38.000 0.004 0.000 1.128 47 I HN 0.537 nan 8.210 nan 0.000 0.438 48 T N -1.129 113.426 114.554 0.001 0.000 3.072 48 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 48 T C 1.248 175.946 174.700 -0.003 0.000 1.127 48 T CA 0.360 62.460 62.100 0.000 0.000 1.107 48 T CB -0.148 68.721 68.868 0.002 0.000 0.910 48 T HN 0.379 nan 8.240 nan 0.000 0.513 49 R N -0.163 120.333 120.500 -0.006 0.000 4.010 49 R HA -0.165 4.175 4.340 -0.000 0.000 0.409 49 R C 0.518 176.809 176.300 -0.015 0.000 1.120 49 R CA 1.083 57.176 56.100 -0.012 0.000 1.244 49 R CB -2.145 28.148 30.300 -0.011 0.000 1.799 49 R HN 0.701 nan 8.270 nan 0.000 0.559 50 R N 2.150 122.644 120.500 -0.010 0.000 2.583 50 R HA 0.085 4.425 4.340 -0.000 0.000 0.274 50 R C 0.300 176.586 176.300 -0.023 0.000 0.998 50 R CA 0.796 56.889 56.100 -0.011 0.000 1.081 50 R CB 0.528 30.825 30.300 -0.006 0.000 0.940 50 R HN 0.156 nan 8.270 nan 0.000 0.413 51 S N 2.925 118.607 115.700 -0.030 0.000 2.576 51 S HA 0.052 4.522 4.470 -0.000 0.000 0.272 51 S C 1.035 175.605 174.600 -0.050 0.000 1.352 51 S CA -0.394 57.772 58.200 -0.056 0.000 1.021 51 S CB 0.474 63.643 63.200 -0.052 0.000 0.887 51 S HN 0.657 nan 8.310 nan 0.000 0.542 52 L N 2.866 124.035 121.223 -0.091 0.000 2.769 52 L HA 0.304 4.644 4.340 -0.000 0.000 0.240 52 L C 1.611 178.509 176.870 0.046 0.000 1.163 52 L CA 0.265 55.095 54.840 -0.018 0.000 0.962 52 L CB -0.484 41.566 42.059 -0.014 0.000 1.258 52 L HN 1.062 nan 8.230 nan 0.000 0.513 53 G N 0.865 109.648 108.800 -0.028 0.000 2.153 53 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.252 53 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.252 53 G C -0.068 174.868 174.900 0.059 0.000 0.994 53 G CA 0.760 45.876 45.100 0.026 0.000 0.698 53 G HN 0.554 nan 8.290 nan 0.000 0.521 54 Y N -3.601 116.601 120.300 -0.163 0.000 2.713 54 Y HA 0.807 5.357 4.550 -0.000 0.000 0.335 54 Y C -0.373 175.310 175.900 -0.362 0.000 1.222 54 Y CA -1.066 56.822 58.100 -0.353 0.000 1.061 54 Y CB 0.533 38.733 38.460 -0.434 0.000 1.314 54 Y HN 1.239 nan 8.280 nan 0.000 0.453 55 A N 0.686 123.230 122.820 -0.461 0.000 2.609 55 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 55 A C -2.589 174.761 177.584 -0.390 0.000 1.096 55 A CA -0.935 50.838 52.037 -0.441 0.000 0.684 55 A CB 1.158 19.997 19.000 -0.267 0.000 1.282 55 A HN 0.699 nan 8.150 nan 0.000 0.412 56 Y N -0.198 120.058 120.300 -0.073 0.000 2.341 56 Y HA 0.548 5.097 4.550 -0.000 0.000 0.337 56 Y C -0.032 175.795 175.900 -0.121 0.000 1.014 56 Y CA -0.712 57.367 58.100 -0.035 0.000 1.111 56 Y CB 2.147 40.627 38.460 0.034 0.000 1.194 56 Y HN 0.338 nan 8.280 nan 0.000 0.462 57 V N 4.448 124.350 119.914 -0.019 0.000 2.326 57 V HA 0.320 4.439 4.120 -0.000 0.000 0.281 57 V C -0.936 175.136 176.094 -0.038 0.000 1.015 57 V CA -1.134 61.057 62.300 -0.181 0.000 0.823 57 V CB 0.853 32.350 31.823 -0.544 0.000 1.009 57 V HN 0.770 nan 8.190 nan 0.000 0.436 58 N N 4.921 123.591 118.700 -0.049 0.000 2.422 58 N HA 0.613 5.353 4.740 -0.000 0.000 0.266 58 N C -0.879 174.607 175.510 -0.040 0.000 1.007 58 N CA -0.383 52.689 53.050 0.037 0.000 0.941 58 N CB 1.262 39.763 38.487 0.022 0.000 1.115 58 N HN 0.431 nan 8.380 nan 0.000 0.492 59 F N 0.676 120.654 119.950 0.047 0.000 2.411 59 F HA 0.276 4.803 4.527 -0.000 0.000 0.324 59 F C 1.804 177.639 175.800 0.059 0.000 1.086 59 F CA -0.432 57.604 58.000 0.059 0.000 1.028 59 F CB 1.187 40.230 39.000 0.071 0.000 1.284 59 F HN 0.455 nan 8.300 nan 0.000 0.501 60 Q N -0.540 119.413 119.800 0.255 0.000 2.204 60 Q HA 0.034 4.374 4.340 -0.000 0.000 0.198 60 Q C -0.325 175.769 176.000 0.156 0.000 0.946 60 Q CA 0.696 56.593 55.803 0.156 0.000 0.859 60 Q CB 0.270 29.078 28.738 0.117 0.000 0.946 60 Q HN 0.385 nan 8.270 nan 0.000 0.474 61 Q N 0.358 120.274 119.800 0.192 0.000 2.322 61 Q HA 0.179 4.519 4.340 -0.000 0.000 0.265 61 Q C -1.917 174.159 176.000 0.126 0.000 0.985 61 Q CA -2.223 53.658 55.803 0.130 0.000 0.849 61 Q CB 1.293 30.091 28.738 0.101 0.000 1.274 61 Q HN 0.020 nan 8.270 nan 0.000 0.449 62 P HA -0.208 nan 4.420 nan 0.000 0.217 62 P C 0.647 178.014 177.300 0.111 0.000 1.148 62 P CA 1.520 64.689 63.100 0.115 0.000 0.828 62 P CB 0.366 32.097 31.700 0.051 0.000 0.783 63 A N -0.225 122.630 122.820 0.059 0.000 2.066 63 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 63 A C 1.979 179.541 177.584 -0.036 0.000 1.157 63 A CA 1.374 53.431 52.037 0.034 0.000 0.670 63 A CB -0.794 18.222 19.000 0.027 0.000 0.804 63 A HN 0.062 nan 8.150 nan 0.000 0.453 64 D N 0.323 120.672 120.400 -0.084 0.000 2.120 64 D HA 0.001 4.641 4.640 -0.000 0.000 0.202 64 D C 2.308 178.235 176.300 -0.622 0.000 0.972 64 D CA 1.396 55.248 54.000 -0.246 0.000 0.837 64 D CB -0.475 40.257 40.800 -0.115 0.000 0.989 64 D HN 0.365 nan 8.370 nan 0.000 0.469 65 A N 1.173 123.600 122.820 -0.655 0.000 1.948 65 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 65 A C 2.106 179.430 177.584 -0.433 0.000 1.177 65 A CA 2.072 53.691 52.037 -0.697 0.000 0.636 65 A CB -0.627 18.351 19.000 -0.037 0.000 0.815 65 A HN 0.315 nan 8.150 nan 0.000 0.449 66 E N -0.587 119.538 120.200 -0.125 0.000 2.046 66 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 66 E C 2.291 178.810 176.600 -0.135 0.000 0.982 66 E CA 1.001 57.375 56.400 -0.043 0.000 0.800 66 E CB -0.180 29.639 29.700 0.197 0.000 0.756 66 E HN 0.594 nan 8.360 nan 0.000 0.449 67 R N 0.272 120.693 120.500 -0.132 0.000 2.096 67 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 67 R C 2.252 178.460 176.300 -0.153 0.000 1.139 67 R CA 1.695 57.726 56.100 -0.115 0.000 0.952 67 R CB -0.436 29.803 30.300 -0.101 0.000 0.854 67 R HN 0.228 nan 8.270 nan 0.000 0.436 68 A N 0.969 123.651 122.820 -0.230 0.000 1.978 68 A HA -0.154 4.165 4.320 -0.000 0.000 0.220 68 A C 2.179 179.681 177.584 -0.137 0.000 1.170 68 A CA 1.306 53.249 52.037 -0.157 0.000 0.636 68 A CB -0.551 18.352 19.000 -0.161 0.000 0.810 68 A HN 0.482 nan 8.150 nan 0.000 0.448 69 L N -0.959 120.113 121.223 -0.252 0.000 2.131 69 L HA -0.059 4.280 4.340 -0.000 0.000 0.206 69 L C 1.187 177.903 176.870 -0.257 0.000 1.087 69 L CA 1.691 56.349 54.840 -0.305 0.000 0.767 69 L CB -0.174 41.562 42.059 -0.538 0.000 0.917 69 L HN 0.335 nan 8.230 nan 0.000 0.441 70 D N -1.136 119.148 120.400 -0.193 0.000 2.413 70 D HA 0.000 4.640 4.640 -0.000 0.000 0.237 70 D C 0.746 176.980 176.300 -0.110 0.000 1.171 70 D CA 0.391 54.312 54.000 -0.132 0.000 0.839 70 D CB 0.317 41.080 40.800 -0.062 0.000 0.950 70 D HN 0.212 nan 8.370 nan 0.000 0.499 71 T N -1.455 113.020 114.554 -0.131 0.000 3.689 71 T HA 0.094 4.444 4.350 -0.000 0.000 0.293 71 T C 1.318 175.948 174.700 -0.117 0.000 0.955 71 T CA -0.203 61.836 62.100 -0.102 0.000 1.130 71 T CB 0.044 68.858 68.868 -0.090 0.000 1.138 71 T HN 0.019 nan 8.240 nan 0.000 0.477 72 M N 1.707 121.218 119.600 -0.148 0.000 2.494 72 M HA 0.302 4.782 4.480 -0.000 0.000 0.232 72 M C 0.213 176.397 176.300 -0.194 0.000 1.137 72 M CA -0.088 55.098 55.300 -0.190 0.000 1.012 72 M CB 0.008 32.422 32.600 -0.311 0.000 1.567 72 M HN 0.022 nan 8.290 nan 0.000 0.486 73 N N 0.618 119.175 118.700 -0.238 0.000 2.468 73 N HA 0.037 4.777 4.740 -0.000 0.000 0.265 73 N C 0.190 175.467 175.510 -0.388 0.000 1.199 73 N CA 0.841 53.611 53.050 -0.467 0.000 0.928 73 N CB 0.081 38.169 38.487 -0.665 0.000 1.059 73 N HN 0.313 nan 8.380 nan 0.000 0.467 74 F N -1.383 118.522 119.950 -0.075 0.000 2.483 74 F HA -0.388 4.139 4.527 -0.000 0.000 0.654 74 F C 0.527 176.295 175.800 -0.053 0.000 0.494 74 F CA 0.929 58.895 58.000 -0.056 0.000 1.045 74 F CB -1.552 37.411 39.000 -0.061 0.000 1.846 74 F HN 0.433 nan 8.300 nan 0.000 0.262 75 D N 2.793 123.237 120.400 0.074 0.000 2.443 75 D HA 0.350 4.990 4.640 -0.000 0.000 0.234 75 D C 0.225 176.522 176.300 -0.004 0.000 1.172 75 D CA -0.090 53.920 54.000 0.016 0.000 0.878 75 D CB 0.570 41.343 40.800 -0.045 0.000 1.204 75 D HN 0.107 nan 8.370 nan 0.000 0.453 76 V N 1.003 120.912 119.914 -0.008 0.000 2.881 76 V HA 0.317 4.437 4.120 -0.000 0.000 0.303 76 V C 0.587 176.661 176.094 -0.033 0.000 1.070 76 V CA -0.364 61.931 62.300 -0.008 0.000 1.074 76 V CB 0.521 32.343 31.823 -0.002 0.000 1.012 76 V HN 0.483 nan 8.190 nan 0.000 0.482 77 I N 2.771 123.330 120.570 -0.019 0.000 2.586 77 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 77 I C 0.321 176.422 176.117 -0.026 0.000 1.147 77 I CA -0.723 60.560 61.300 -0.029 0.000 1.047 77 I CB 1.882 39.872 38.000 -0.016 0.000 1.244 77 I HN 0.629 nan 8.210 nan 0.000 0.429 78 K N 3.954 124.318 120.400 -0.061 0.000 2.971 78 K HA -0.293 4.027 4.320 -0.000 0.000 0.265 78 K C 0.882 177.435 176.600 -0.079 0.000 1.052 78 K CA 0.944 57.160 56.287 -0.120 0.000 0.780 78 K CB -1.030 31.330 32.500 -0.234 0.000 1.214 78 K HN 1.243 nan 8.250 nan 0.000 0.478 79 G N -0.662 108.126 108.800 -0.019 0.000 2.604 79 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.205 79 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.205 79 G C -0.203 174.725 174.900 0.047 0.000 1.186 79 G CA 0.112 45.224 45.100 0.019 0.000 0.753 79 G HN 0.153 nan 8.290 nan 0.000 0.526 80 K N 2.508 122.954 120.400 0.076 0.000 2.144 80 K HA 0.619 4.939 4.320 -0.000 0.000 0.270 80 K C -2.519 174.119 176.600 0.063 0.000 1.005 80 K CA -1.920 54.413 56.287 0.078 0.000 0.932 80 K CB 1.185 33.745 32.500 0.100 0.000 1.021 80 K HN 0.208 nan 8.250 nan 0.000 0.462 81 P HA 0.089 nan 4.420 nan 0.000 0.285 81 P C -0.958 176.394 177.300 0.087 0.000 1.259 81 P CA -0.799 62.357 63.100 0.094 0.000 0.794 81 P CB 0.892 32.680 31.700 0.147 0.000 0.940 82 V N 1.479 121.418 119.914 0.041 0.000 2.546 82 V HA 0.460 4.580 4.120 -0.000 0.000 0.284 82 V C 0.219 176.271 176.094 -0.070 0.000 1.050 82 V CA -0.645 61.654 62.300 -0.001 0.000 0.981 82 V CB 0.950 32.773 31.823 -0.001 0.000 0.990 82 V HN 0.400 nan 8.190 nan 0.000 0.474 83 R N 4.572 125.046 120.500 -0.043 0.000 2.198 83 R HA 0.643 4.982 4.340 -0.000 0.000 0.339 83 R C -0.924 175.323 176.300 -0.088 0.000 1.020 83 R CA -0.486 55.568 56.100 -0.078 0.000 0.864 83 R CB 0.675 31.035 30.300 0.099 0.000 1.105 83 R HN 0.887 nan 8.270 nan 0.000 0.463 84 I N 6.242 126.676 120.570 -0.227 0.000 2.460 84 I HA 0.464 4.634 4.170 -0.000 0.000 0.298 84 I C 0.029 176.063 176.117 -0.139 0.000 0.989 84 I CA -0.880 60.333 61.300 -0.145 0.000 1.173 84 I CB 1.820 39.709 38.000 -0.185 0.000 1.338 84 I HN 0.589 nan 8.210 nan 0.000 0.456 85 M N 2.372 121.950 119.600 -0.037 0.000 2.603 85 M HA 0.459 4.939 4.480 -0.000 0.000 0.275 85 M C -1.916 174.354 176.300 -0.050 0.000 1.226 85 M CA -0.854 54.388 55.300 -0.096 0.000 0.870 85 M CB 1.417 34.007 32.600 -0.016 0.000 1.716 85 M HN 0.345 nan 8.290 nan 0.000 0.482 86 W N 1.286 122.606 121.300 0.034 0.000 2.231 86 W HA 0.308 4.968 4.660 -0.000 0.000 0.341 86 W C 0.965 177.527 176.519 0.071 0.000 1.298 86 W CA 0.452 57.825 57.345 0.046 0.000 1.266 86 W CB 0.366 29.833 29.460 0.013 0.000 1.172 86 W HN 0.691 nan 8.180 nan 0.000 0.568 87 S N 2.217 118.167 115.700 0.416 0.000 2.549 87 S HA 0.055 4.525 4.470 -0.000 0.000 0.286 87 S C -0.301 174.416 174.600 0.196 0.000 1.314 87 S CA -0.031 58.370 58.200 0.335 0.000 1.062 87 S CB 0.522 63.926 63.200 0.340 0.000 0.865 87 S HN 0.391 nan 8.310 nan 0.000 0.498 88 Q N 3.616 123.487 119.800 0.118 0.000 3.025 88 Q HA 0.310 4.650 4.340 -0.000 0.000 0.216 88 Q C 0.044 176.046 176.000 0.004 0.000 0.828 88 Q CA -0.188 55.635 55.803 0.033 0.000 0.806 88 Q CB 0.268 28.997 28.738 -0.014 0.000 1.423 88 Q HN 0.773 nan 8.270 nan 0.000 0.455 89 R N 0.664 121.188 120.500 0.040 0.000 2.235 89 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 89 R C -0.063 176.235 176.300 -0.003 0.000 1.059 89 R CA 0.683 56.808 56.100 0.042 0.000 0.997 89 R CB 0.334 30.678 30.300 0.073 0.000 0.884 89 R HN 0.399 nan 8.270 nan 0.000 0.462 90 D N 1.530 121.920 120.400 -0.016 0.000 2.336 90 D HA 0.044 4.684 4.640 -0.000 0.000 0.249 90 D C -1.407 174.867 176.300 -0.043 0.000 1.213 90 D CA -2.470 51.517 54.000 -0.023 0.000 0.870 90 D CB 1.345 42.135 40.800 -0.017 0.000 1.076 90 D HN -0.040 nan 8.370 nan 0.000 0.483 91 P HA -0.141 nan 4.420 nan 0.000 0.230 91 P C 1.283 178.561 177.300 -0.036 0.000 1.158 91 P CA 0.449 63.513 63.100 -0.059 0.000 0.769 91 P CB 0.109 31.777 31.700 -0.054 0.000 0.807 92 S N 0.898 116.586 115.700 -0.021 0.000 2.426 92 S HA -0.267 4.203 4.470 -0.000 0.000 0.253 92 S C 1.988 176.594 174.600 0.010 0.000 1.104 92 S CA 1.578 59.775 58.200 -0.004 0.000 1.158 92 S CB -1.779 61.420 63.200 -0.002 0.000 1.043 92 S HN 0.164 nan 8.310 nan 0.000 0.443 93 L N 0.905 122.129 121.223 0.003 0.000 2.072 93 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 93 L C 3.097 180.029 176.870 0.103 0.000 1.079 93 L CA 1.268 56.137 54.840 0.048 0.000 0.752 93 L CB -0.289 41.760 42.059 -0.016 0.000 0.906 93 L HN 0.343 nan 8.230 nan 0.000 0.436 94 R N -0.289 120.217 120.500 0.011 0.000 2.241 94 R HA -0.209 4.131 4.340 -0.000 0.000 0.224 94 R C 2.055 178.347 176.300 -0.013 0.000 1.101 94 R CA 1.068 57.166 56.100 -0.004 0.000 0.995 94 R CB -0.077 30.163 30.300 -0.100 0.000 0.870 94 R HN 0.317 nan 8.270 nan 0.000 0.463 95 K N 0.408 120.812 120.400 0.007 0.000 2.284 95 K HA -0.010 4.310 4.320 -0.000 0.000 0.198 95 K C 1.551 178.179 176.600 0.046 0.000 1.048 95 K CA 1.085 57.383 56.287 0.017 0.000 0.987 95 K CB 0.340 32.846 32.500 0.010 0.000 0.800 95 K HN 0.080 nan 8.250 nan 0.000 0.486 96 S N -0.378 115.356 115.700 0.055 0.000 2.556 96 S HA 0.127 4.597 4.470 -0.000 0.000 0.216 96 S C 0.928 175.575 174.600 0.079 0.000 0.970 96 S CA 0.126 58.365 58.200 0.066 0.000 0.912 96 S CB 0.187 63.423 63.200 0.060 0.000 0.790 96 S HN 0.352 nan 8.310 nan 0.000 0.504 97 G N 2.190 111.032 108.800 0.070 0.000 2.040 97 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 97 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 97 G C 0.803 175.670 174.900 -0.056 0.000 0.758 97 G CA 0.633 45.697 45.100 -0.060 0.000 1.069 97 G HN 1.272 nan 8.290 nan 0.000 0.367 98 V N -0.339 119.601 119.914 0.043 0.000 2.599 98 V HA 0.336 4.456 4.120 -0.000 0.000 0.245 98 V C 2.049 178.162 176.094 0.032 0.000 1.046 98 V CA 1.873 64.204 62.300 0.051 0.000 1.065 98 V CB -0.172 31.699 31.823 0.081 0.000 0.703 98 V HN 0.754 nan 8.190 nan 0.000 0.464 99 G N 1.259 110.106 108.800 0.078 0.000 3.702 99 G HA2 0.172 4.132 3.960 -0.000 0.000 0.288 99 G HA3 0.172 4.132 3.960 -0.000 0.000 0.288 99 G C 0.048 174.968 174.900 0.034 0.000 1.193 99 G CA -0.145 45.035 45.100 0.132 0.000 0.952 99 G HN 0.482 nan 8.290 nan 0.000 0.544 100 N N 1.380 119.901 118.700 -0.299 0.000 2.589 100 N HA 0.309 5.049 4.740 -0.000 0.000 0.232 100 N C 0.422 175.971 175.510 0.064 0.000 1.015 100 N CA -0.722 52.120 53.050 -0.347 0.000 0.931 100 N CB 0.399 38.408 38.487 -0.796 0.000 1.150 100 N HN 0.371 nan 8.380 nan 0.000 0.512 101 I N -0.664 120.010 120.570 0.174 0.000 2.834 101 I HA 0.583 4.753 4.170 -0.000 0.000 0.305 101 I C -0.715 175.617 176.117 0.358 0.000 1.008 101 I CA -0.834 60.603 61.300 0.229 0.000 1.273 101 I CB 0.960 39.040 38.000 0.135 0.000 1.432 101 I HN 0.271 nan 8.210 nan 0.000 0.557 102 F N 4.891 124.952 119.950 0.185 0.000 2.532 102 F HA 0.737 5.264 4.527 -0.000 0.000 0.321 102 F C -1.098 174.756 175.800 0.090 0.000 1.089 102 F CA -0.703 57.411 58.000 0.190 0.000 0.926 102 F CB 1.355 40.495 39.000 0.234 0.000 1.168 102 F HN 0.287 nan 8.300 nan 0.000 0.459 114 A N 1.470 124.194 122.820 -0.160 0.000 1.855 114 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 114 A C 2.078 179.655 177.584 -0.010 0.000 1.191 114 A CA 1.834 53.836 52.037 -0.058 0.000 0.613 114 A CB -0.655 18.311 19.000 -0.057 0.000 0.829 114 A HN 0.204 nan 8.150 nan 0.000 0.442 115 L N -1.286 119.926 121.223 -0.018 0.000 2.089 115 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 115 L C 2.301 179.279 176.870 0.180 0.000 1.079 115 L CA 2.716 57.612 54.840 0.093 0.000 0.758 115 L CB -0.846 41.228 42.059 0.025 0.000 0.891 115 L HN 0.557 nan 8.230 nan 0.000 0.433 116 Y N 0.454 120.740 120.300 -0.023 0.000 2.145 116 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 116 Y C 2.288 178.241 175.900 0.088 0.000 1.145 116 Y CA 2.126 60.254 58.100 0.047 0.000 1.148 116 Y CB -0.451 38.030 38.460 0.034 0.000 0.981 116 Y HN 0.364 nan 8.280 nan 0.000 0.507 117 D N -0.528 119.886 120.400 0.023 0.000 2.123 117 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 117 D C 2.170 178.373 176.300 -0.163 0.000 0.992 117 D CA 2.367 56.327 54.000 -0.067 0.000 0.833 117 D CB -0.697 40.127 40.800 0.041 0.000 0.954 117 D HN 0.577 nan 8.370 nan 0.000 0.455 118 T N -1.634 112.844 114.554 -0.126 0.000 2.915 118 T HA -0.117 4.232 4.350 -0.000 0.000 0.269 118 T C 1.706 176.140 174.700 -0.444 0.000 1.071 118 T CA 0.643 62.580 62.100 -0.271 0.000 1.132 118 T CB -0.482 68.222 68.868 -0.273 0.000 0.878 118 T HN 0.041 nan 8.240 nan 0.000 0.479 119 F N 1.271 121.131 119.950 -0.149 0.000 2.695 119 F HA 0.404 4.931 4.527 -0.000 0.000 0.303 119 F C 2.454 178.229 175.800 -0.042 0.000 1.091 119 F CA -0.474 57.560 58.000 0.057 0.000 1.300 119 F CB -0.032 39.174 39.000 0.343 0.000 1.071 119 F HN 0.079 nan 8.300 nan 0.000 0.578 120 S N 1.136 116.729 115.700 -0.179 0.000 2.523 120 S HA -0.340 4.130 4.470 -0.000 0.000 0.226 120 S C 2.492 177.072 174.600 -0.032 0.000 1.062 120 S CA 1.565 59.614 58.200 -0.251 0.000 1.207 120 S CB -1.086 61.912 63.200 -0.337 0.000 1.151 120 S HN 0.388 nan 8.310 nan 0.000 0.408 121 A N 0.841 123.598 122.820 -0.104 0.000 2.038 121 A HA -0.248 4.072 4.320 -0.000 0.000 0.224 121 A C 1.897 179.564 177.584 0.139 0.000 1.190 121 A CA 2.142 54.161 52.037 -0.029 0.000 0.668 121 A CB -1.419 17.508 19.000 -0.122 0.000 0.820 121 A HN 0.585 nan 8.150 nan 0.000 0.474 122 F N -0.727 119.313 119.950 0.151 0.000 2.161 122 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 122 F C 1.556 177.495 175.800 0.232 0.000 1.089 122 F CA 0.501 58.611 58.000 0.185 0.000 1.282 122 F CB -0.015 39.156 39.000 0.284 0.000 1.010 122 F HN 0.555 nan 8.300 nan 0.000 0.485 123 G N -0.810 108.327 108.800 0.562 0.000 2.358 123 G HA2 0.055 4.015 3.960 -0.000 0.000 0.301 123 G HA3 0.055 4.015 3.960 -0.000 0.000 0.301 123 G C -1.753 173.400 174.900 0.422 0.000 1.539 123 G CA -1.258 44.127 45.100 0.474 0.000 0.893 123 G HN -0.077 nan 8.290 nan 0.000 0.636 124 N N 0.037 118.906 118.700 0.281 0.000 2.347 124 N HA 0.218 4.958 4.740 -0.000 0.000 0.278 124 N C 0.265 175.852 175.510 0.130 0.000 1.367 124 N CA 0.179 53.347 53.050 0.196 0.000 0.898 124 N CB 0.684 39.278 38.487 0.178 0.000 1.203 124 N HN 0.782 nan 8.380 nan 0.000 0.491 125 I N 1.978 122.544 120.570 -0.008 0.000 2.342 125 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 125 I C 0.275 176.398 176.117 0.010 0.000 1.010 125 I CA -0.232 60.937 61.300 -0.220 0.000 1.308 125 I CB 0.730 38.486 38.000 -0.406 0.000 1.400 125 I HN 0.315 nan 8.210 nan 0.000 0.488 126 L N 5.084 126.300 121.223 -0.012 0.000 2.162 126 L HA 0.290 4.630 4.340 -0.000 0.000 0.205 126 L C 0.874 177.742 176.870 -0.004 0.000 1.086 126 L CA 1.117 55.957 54.840 0.000 0.000 0.778 126 L CB -0.668 41.333 42.059 -0.097 0.000 0.928 126 L HN 0.814 nan 8.230 nan 0.000 0.446 127 S N -1.048 114.663 115.700 0.019 0.000 2.545 127 S HA 0.404 4.874 4.470 -0.000 0.000 0.259 127 S C -0.813 173.852 174.600 0.109 0.000 1.092 127 S CA -1.184 57.050 58.200 0.055 0.000 1.054 127 S CB 0.021 63.220 63.200 -0.001 0.000 1.146 127 S HN 0.224 nan 8.310 nan 0.000 0.447 128 C N 3.548 122.962 119.300 0.190 0.000 2.456 128 C HA 0.948 5.408 4.460 -0.000 0.000 0.325 128 C C -0.706 174.441 174.990 0.262 0.000 1.217 128 C CA -0.715 58.417 59.018 0.190 0.000 1.687 128 C CB 0.962 28.805 27.740 0.172 0.000 2.270 128 C HN 0.927 nan 8.230 nan 0.000 0.499 129 K N 3.198 123.737 120.400 0.231 0.000 2.616 129 K HA 0.423 4.743 4.320 -0.000 0.000 0.255 129 K C -1.635 175.041 176.600 0.128 0.000 0.995 129 K CA -0.301 56.118 56.287 0.220 0.000 0.860 129 K CB 2.012 34.673 32.500 0.270 0.000 1.264 129 K HN 0.735 nan 8.250 nan 0.000 0.451 130 V N 4.113 124.025 119.914 -0.004 0.000 2.508 130 V HA 0.066 4.186 4.120 -0.000 0.000 0.281 130 V C 0.927 176.941 176.094 -0.134 0.000 1.041 130 V CA -0.511 61.713 62.300 -0.126 0.000 1.016 130 V CB 1.190 32.935 31.823 -0.131 0.000 0.984 130 V HN 0.571 nan 8.190 nan 0.000 0.478 131 V N 6.099 125.833 119.914 -0.301 0.000 3.139 131 V HA 0.220 4.340 4.120 -0.000 0.000 0.307 131 V C 0.291 176.252 176.094 -0.223 0.000 1.095 131 V CA 0.427 62.562 62.300 -0.275 0.000 1.160 131 V CB 1.025 32.454 31.823 -0.656 0.000 1.003 131 V HN 1.137 nan 8.190 nan 0.000 0.489 138 K N 0.724 121.056 120.400 -0.114 0.000 2.864 138 K HA -0.255 4.065 4.320 -0.000 0.000 0.239 138 K C 2.392 178.972 176.600 -0.034 0.000 0.926 138 K CA 3.250 59.484 56.287 -0.088 0.000 0.712 138 K CB -2.566 29.829 32.500 -0.176 0.000 1.411 138 K HN 2.268 nan 8.250 nan 0.000 0.457 139 G N -2.629 106.116 108.800 -0.092 0.000 2.358 139 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.224 139 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.224 139 G C 0.413 175.285 174.900 -0.047 0.000 1.073 139 G CA 0.759 45.844 45.100 -0.025 0.000 0.635 139 G HN 2.053 nan 8.290 nan 0.000 0.509 140 Y N 0.603 120.808 120.300 -0.158 0.000 2.419 140 Y HA 0.746 5.296 4.550 -0.000 0.000 0.328 140 Y C 0.415 176.066 175.900 -0.415 0.000 1.162 140 Y CA -1.277 56.622 58.100 -0.336 0.000 1.174 140 Y CB 1.777 40.019 38.460 -0.362 0.000 1.228 140 Y HN 0.874 nan 8.280 nan 0.000 0.473 141 G N 1.827 110.354 108.800 -0.456 0.000 2.759 141 G HA2 0.533 4.493 3.960 -0.000 0.000 0.297 141 G HA3 0.533 4.493 3.960 -0.000 0.000 0.297 141 G C -1.931 172.672 174.900 -0.494 0.000 1.434 141 G CA -1.081 43.725 45.100 -0.489 0.000 0.980 141 G HN 0.561 nan 8.290 nan 0.000 0.531 142 F N 0.175 120.140 119.950 0.026 0.000 2.410 142 F HA 0.820 5.347 4.527 -0.000 0.000 0.324 142 F C 0.456 176.215 175.800 -0.069 0.000 1.093 142 F CA -1.317 56.694 58.000 0.019 0.000 1.028 142 F CB 2.012 41.049 39.000 0.062 0.000 1.309 142 F HN 0.427 nan 8.300 nan 0.000 0.499 143 V N 0.137 120.132 119.914 0.136 0.000 2.719 143 V HA 0.282 4.402 4.120 -0.000 0.000 0.289 143 V C -1.921 174.207 176.094 0.057 0.000 1.167 143 V CA -0.331 61.955 62.300 -0.024 0.000 0.929 143 V CB 1.021 32.666 31.823 -0.297 0.000 1.050 143 V HN 0.933 nan 8.190 nan 0.000 0.448 144 H N 6.258 125.298 119.070 -0.050 0.000 2.594 144 H HA 0.631 5.187 4.556 -0.000 0.000 0.304 144 H C -0.664 174.652 175.328 -0.019 0.000 1.068 144 H CA -0.488 55.576 56.048 0.027 0.000 1.308 144 H CB 0.898 30.640 29.762 -0.034 0.000 1.409 144 H HN 0.646 nan 8.280 nan 0.000 0.460 145 F N 2.112 122.256 119.950 0.324 0.000 2.380 145 F HA 0.113 4.639 4.527 -0.000 0.000 0.319 145 F C 1.737 177.662 175.800 0.208 0.000 1.113 145 F CA -0.428 57.704 58.000 0.220 0.000 1.056 145 F CB 1.116 40.213 39.000 0.161 0.000 1.289 145 F HN 0.637 nan 8.300 nan 0.000 0.515 146 E N 0.155 120.548 120.200 0.322 0.000 2.011 146 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 146 E C 0.385 177.097 176.600 0.187 0.000 0.979 146 E CA 0.925 57.438 56.400 0.188 0.000 0.822 146 E CB -0.161 29.625 29.700 0.144 0.000 0.782 146 E HN 0.696 nan 8.360 nan 0.000 0.459 147 T N -0.663 113.999 114.554 0.180 0.000 2.860 147 T HA 0.060 4.410 4.350 -0.000 0.000 0.299 147 T C 0.852 175.622 174.700 0.115 0.000 1.045 147 T CA -0.359 61.815 62.100 0.123 0.000 1.071 147 T CB 1.330 70.256 68.868 0.096 0.000 0.985 147 T HN 0.189 nan 8.240 nan 0.000 0.537 148 Q N 0.681 120.523 119.800 0.070 0.000 2.212 148 Q HA -0.036 4.303 4.340 -0.000 0.000 0.199 148 Q C 2.147 178.139 176.000 -0.014 0.000 0.950 148 Q CA 0.981 56.807 55.803 0.039 0.000 0.863 148 Q CB -0.099 28.660 28.738 0.035 0.000 0.944 148 Q HN 0.815 nan 8.270 nan 0.000 0.465 149 E N 1.888 122.084 120.200 -0.008 0.000 2.038 149 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 149 E C 2.051 178.599 176.600 -0.087 0.000 1.000 149 E CA 1.492 57.871 56.400 -0.034 0.000 0.803 149 E CB -0.375 29.320 29.700 -0.009 0.000 0.750 149 E HN 0.391 nan 8.360 nan 0.000 0.448 150 A N 1.378 124.155 122.820 -0.072 0.000 1.917 150 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 150 A C 2.414 179.722 177.584 -0.461 0.000 1.182 150 A CA 1.992 53.935 52.037 -0.156 0.000 0.633 150 A CB -1.046 17.962 19.000 0.014 0.000 0.819 150 A HN 0.308 nan 8.150 nan 0.000 0.448 151 A N -0.636 121.918 122.820 -0.443 0.000 2.131 151 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 151 A C 1.074 178.426 177.584 -0.388 0.000 1.158 151 A CA 1.323 53.020 52.037 -0.566 0.000 0.665 151 A CB -0.272 18.606 19.000 -0.202 0.000 0.795 151 A HN 0.712 nan 8.150 nan 0.000 0.460 174 K N 2.282 122.413 120.400 -0.449 0.000 5.167 174 K HA -0.027 4.293 4.320 -0.000 0.000 0.510 174 K C 0.475 176.541 176.600 -0.890 0.000 1.254 174 K CA 0.992 56.960 56.287 -0.532 0.000 1.209 174 K CB -2.616 29.634 32.500 -0.416 0.000 1.889 174 K HN 0.820 nan 8.250 nan 0.000 0.302 175 S N 0.000 115.382 115.700 -0.530 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 175 S CA 0.000 58.013 58.200 -0.311 0.000 1.107 175 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517