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 1gbz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWF AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.568 176.600 -0.053 0.000 0.988 1 K CA 0.000 56.214 56.287 -0.122 0.000 0.838 1 K CB 0.000 32.324 32.500 -0.294 0.000 1.064 2 V N 5.223 125.105 119.914 -0.053 0.000 2.293 2 V HA 0.387 4.524 4.120 0.029 0.000 0.275 2 V C -0.193 175.937 176.094 0.060 0.000 1.021 2 V CA -0.616 61.720 62.300 0.060 0.000 0.815 2 V CB 0.053 31.905 31.823 0.049 0.000 1.025 2 V HN 0.580 nan 8.190 nan 0.000 0.448 3 F N 2.391 122.349 119.950 0.014 0.000 2.545 3 F HA 0.173 4.716 4.527 0.027 0.000 0.348 3 F C 1.321 177.091 175.800 -0.050 0.000 1.163 3 F CA 0.348 58.319 58.000 -0.048 0.000 1.331 3 F CB 0.577 39.497 39.000 -0.134 0.000 1.138 3 F HN 0.440 nan 8.300 nan 0.000 0.602 4 E N 2.114 122.391 120.200 0.128 0.000 2.277 4 E HA 0.145 4.513 4.350 0.029 0.000 0.274 4 E C 0.940 177.489 176.600 -0.084 0.000 1.022 4 E CA -0.578 55.848 56.400 0.043 0.000 0.853 4 E CB 1.339 31.052 29.700 0.022 0.000 1.086 4 E HN 0.588 nan 8.360 nan 0.000 0.397 5 R N 1.582 121.995 120.500 -0.144 0.000 2.171 5 R HA -0.241 4.117 4.340 0.029 0.000 0.232 5 R C 1.915 178.094 176.300 -0.202 0.000 1.116 5 R CA 2.619 58.545 56.100 -0.290 0.000 0.901 5 R CB -0.594 29.673 30.300 -0.054 0.000 0.850 5 R HN 0.658 nan 8.270 nan 0.000 0.431 6 c N 0.623 119.174 118.600 -0.082 0.000 2.422 6 c HA -0.062 4.525 4.570 0.029 0.000 0.279 6 c C 2.575 176.642 174.090 -0.039 0.000 1.305 6 c CA 0.932 57.232 56.329 -0.049 0.000 1.757 6 c CB -1.024 41.474 42.510 -0.019 0.000 1.962 6 c HN 0.683 nan 8.230 nan 0.000 0.499 7 E N 0.656 120.850 120.200 -0.010 0.000 2.051 7 E HA -0.249 4.119 4.350 0.029 0.000 0.192 7 E C 2.060 178.693 176.600 0.055 0.000 0.991 7 E CA 1.235 57.674 56.400 0.064 0.000 0.799 7 E CB -0.208 29.571 29.700 0.132 0.000 0.748 7 E HN 0.525 nan 8.360 nan 0.000 0.449 8 L N 0.906 122.084 121.223 -0.075 0.000 2.056 8 L HA -0.054 4.303 4.340 0.029 0.000 0.207 8 L C 2.312 179.010 176.870 -0.287 0.000 1.078 8 L CA 2.120 56.706 54.840 -0.424 0.000 0.749 8 L CB -0.740 40.897 42.059 -0.703 0.000 0.901 8 L HN 0.191 nan 8.230 nan 0.000 0.433 9 A N -0.183 122.527 122.820 -0.184 0.000 1.892 9 A HA -0.259 4.079 4.320 0.029 0.000 0.218 9 A C 2.437 179.984 177.584 -0.062 0.000 1.188 9 A CA 2.118 54.101 52.037 -0.091 0.000 0.631 9 A CB -0.590 18.386 19.000 -0.041 0.000 0.822 9 A HN 0.539 nan 8.150 nan 0.000 0.447 10 R N -1.348 119.122 120.500 -0.049 0.000 2.115 10 R HA -0.041 4.317 4.340 0.029 0.000 0.226 10 R C 2.221 178.498 176.300 -0.038 0.000 1.100 10 R CA 1.521 57.605 56.100 -0.026 0.000 0.980 10 R CB -0.589 29.707 30.300 -0.007 0.000 0.875 10 R HN 0.529 nan 8.270 nan 0.000 0.445 11 T N 1.733 116.251 114.554 -0.060 0.000 2.737 11 T HA -0.068 4.300 4.350 0.029 0.000 0.265 11 T C 1.892 176.522 174.700 -0.116 0.000 1.038 11 T CA 0.997 63.057 62.100 -0.067 0.000 1.144 11 T CB -0.100 68.721 68.868 -0.077 0.000 0.866 11 T HN 0.114 nan 8.240 nan 0.000 0.434 12 L N 0.537 121.662 121.223 -0.163 0.000 2.093 12 L HA -0.066 4.291 4.340 0.029 0.000 0.208 12 L C 2.697 179.496 176.870 -0.118 0.000 1.085 12 L CA 1.294 56.031 54.840 -0.172 0.000 0.755 12 L CB -0.412 41.544 42.059 -0.171 0.000 0.904 12 L HN 0.202 nan 8.230 nan 0.000 0.435 13 K N 0.319 120.682 120.400 -0.063 0.000 2.026 13 K HA -0.209 4.129 4.320 0.029 0.000 0.208 13 K C 2.303 178.886 176.600 -0.028 0.000 1.048 13 K CA 1.347 57.619 56.287 -0.024 0.000 0.929 13 K CB 0.004 32.504 32.500 -0.001 0.000 0.713 13 K HN 0.072 nan 8.250 nan 0.000 0.439 14 R N 0.255 120.736 120.500 -0.033 0.000 2.159 14 R HA -0.033 4.324 4.340 0.029 0.000 0.237 14 R C 1.743 178.020 176.300 -0.039 0.000 1.131 14 R CA 1.022 57.107 56.100 -0.025 0.000 0.982 14 R CB -0.037 30.252 30.300 -0.019 0.000 0.868 14 R HN 0.227 nan 8.270 nan 0.000 0.453 15 L N -0.556 120.626 121.223 -0.069 0.000 2.612 15 L HA 0.185 4.543 4.340 0.029 0.000 0.230 15 L C 0.876 177.679 176.870 -0.112 0.000 1.140 15 L CA 0.335 55.118 54.840 -0.095 0.000 0.896 15 L CB 0.362 42.342 42.059 -0.132 0.000 1.065 15 L HN 0.450 nan 8.230 nan 0.000 0.447 16 G N -0.378 108.382 108.800 -0.067 0.000 2.160 16 G HA2 -0.283 3.695 3.960 0.029 0.000 0.244 16 G HA3 -0.283 3.695 3.960 0.029 0.000 0.244 16 G C 0.777 175.668 174.900 -0.014 0.000 1.022 16 G CA 0.196 45.283 45.100 -0.021 0.000 0.741 16 G HN 0.165 nan 8.290 nan 0.000 0.508 17 M N 0.068 119.614 119.600 -0.089 0.000 2.514 17 M HA 0.134 4.632 4.480 0.029 0.000 0.258 17 M C 0.843 177.268 176.300 0.209 0.000 1.119 17 M CA 0.248 55.477 55.300 -0.119 0.000 1.111 17 M CB -0.379 31.901 32.600 -0.533 0.000 1.390 17 M HN 0.260 nan 8.290 nan 0.000 0.475 18 D N 1.073 121.568 120.400 0.158 0.000 2.346 18 D HA 0.306 4.963 4.640 0.029 0.000 0.260 18 D C 1.167 177.580 176.300 0.189 0.000 1.252 18 D CA 1.131 55.243 54.000 0.187 0.000 0.895 18 D CB 0.249 41.115 40.800 0.110 0.000 1.097 18 D HN 0.554 nan 8.370 nan 0.000 0.489 19 G N 3.753 112.677 108.800 0.205 0.000 2.148 19 G HA2 -0.342 3.636 3.960 0.029 0.000 0.254 19 G HA3 -0.342 3.636 3.960 0.029 0.000 0.254 19 G C 0.294 175.275 174.900 0.136 0.000 0.981 19 G CA 0.230 45.407 45.100 0.128 0.000 0.670 19 G HN 0.610 nan 8.290 nan 0.000 0.528 20 Y N 2.418 122.821 120.300 0.171 0.000 2.770 20 Y HA 0.328 4.896 4.550 0.029 0.000 0.342 20 Y C 1.414 177.381 175.900 0.112 0.000 1.221 20 Y CA 0.321 58.514 58.100 0.155 0.000 1.560 20 Y CB 0.297 38.890 38.460 0.222 0.000 1.213 20 Y HN 0.351 nan 8.280 nan 0.000 0.525 21 R N 4.090 124.271 120.500 -0.532 0.000 3.516 21 R HA -0.207 4.150 4.340 0.029 0.000 0.271 21 R C 1.074 177.270 176.300 -0.174 0.000 1.098 21 R CA 0.952 56.830 56.100 -0.371 0.000 0.732 21 R CB -2.245 27.819 30.300 -0.394 0.000 1.152 21 R HN 1.451 nan 8.270 nan 0.000 0.455 22 G N -0.743 107.990 108.800 -0.111 0.000 2.179 22 G HA2 -0.333 3.644 3.960 0.029 0.000 0.260 22 G HA3 -0.333 3.644 3.960 0.029 0.000 0.260 22 G C 0.306 175.162 174.900 -0.073 0.000 0.977 22 G CA 0.301 45.357 45.100 -0.072 0.000 0.641 22 G HN 0.419 nan 8.290 nan 0.000 0.533 23 I N 2.812 123.333 120.570 -0.083 0.000 2.337 23 I HA 0.371 4.558 4.170 0.029 0.000 0.291 23 I C 1.309 177.387 176.117 -0.066 0.000 1.046 23 I CA -0.090 61.087 61.300 -0.205 0.000 1.324 23 I CB 1.218 38.891 38.000 -0.546 0.000 1.409 23 I HN 0.338 nan 8.210 nan 0.000 0.494 24 S N 5.556 121.223 115.700 -0.054 0.000 2.596 24 S HA 0.131 4.618 4.470 0.029 0.000 0.260 24 S C 0.965 175.644 174.600 0.132 0.000 1.336 24 S CA -0.647 57.587 58.200 0.056 0.000 0.993 24 S CB 1.135 64.368 63.200 0.055 0.000 0.923 24 S HN 0.537 nan 8.310 nan 0.000 0.567 25 L N 1.599 122.944 121.223 0.202 0.000 2.046 25 L HA 0.050 4.407 4.340 0.029 0.000 0.208 25 L C 2.805 179.805 176.870 0.217 0.000 1.077 25 L CA 2.235 57.235 54.840 0.267 0.000 0.747 25 L CB -1.800 40.358 42.059 0.164 0.000 0.896 25 L HN 0.980 nan 8.230 nan 0.000 0.432 26 A N -0.830 122.083 122.820 0.154 0.000 1.978 26 A HA -0.233 4.104 4.320 0.029 0.000 0.220 26 A C 2.141 179.780 177.584 0.093 0.000 1.170 26 A CA 1.928 54.058 52.037 0.155 0.000 0.636 26 A CB -0.631 18.467 19.000 0.163 0.000 0.810 26 A HN 0.580 nan 8.150 nan 0.000 0.448 27 N N -1.292 117.447 118.700 0.066 0.000 2.216 27 N HA -0.146 4.612 4.740 0.029 0.000 0.183 27 N C 1.665 177.177 175.510 0.002 0.000 1.017 27 N CA 1.294 54.391 53.050 0.077 0.000 0.861 27 N CB -0.318 38.179 38.487 0.015 0.000 0.986 27 N HN 0.782 nan 8.380 nan 0.000 0.428 28 W N 1.278 122.572 121.300 -0.011 0.000 2.358 28 W HA 0.001 4.677 4.660 0.027 0.000 0.303 28 W C 2.453 178.977 176.519 0.008 0.000 1.208 28 W CA 0.130 57.435 57.345 -0.066 0.000 1.274 28 W CB -0.119 29.302 29.460 -0.066 0.000 1.138 28 W HN -0.008 nan 8.180 nan 0.000 0.515 29 M N -0.672 119.065 119.600 0.228 0.000 2.086 29 M HA -0.218 4.280 4.480 0.029 0.000 0.261 29 M C 2.236 178.475 176.300 -0.103 0.000 1.067 29 M CA 1.334 56.713 55.300 0.130 0.000 1.116 29 M CB -1.972 30.720 32.600 0.153 0.000 1.348 29 M HN 0.213 nan 8.290 nan 0.000 0.407 30 c N 0.667 118.969 118.600 -0.496 0.000 2.429 30 c HA -0.164 4.424 4.570 0.029 0.000 0.277 30 c C 2.824 176.825 174.090 -0.148 0.000 1.262 30 c CA 0.947 56.784 56.329 -0.820 0.000 1.733 30 c CB -1.288 40.845 42.510 -0.629 0.000 2.010 30 c HN 0.538 nan 8.230 nan 0.000 0.483 31 L N 2.339 123.592 121.223 0.051 0.000 1.970 31 L HA 0.023 4.381 4.340 0.029 0.000 0.212 31 L C 2.673 179.595 176.870 0.086 0.000 1.071 31 L CA 2.922 57.826 54.840 0.106 0.000 0.751 31 L CB -1.224 40.820 42.059 -0.024 0.000 0.889 31 L HN 0.343 nan 8.230 nan 0.000 0.432 32 A N -0.606 122.313 122.820 0.165 0.000 1.940 32 A HA -0.276 4.062 4.320 0.029 0.000 0.219 32 A C 2.337 179.857 177.584 -0.107 0.000 1.176 32 A CA 2.103 54.191 52.037 0.085 0.000 0.631 32 A CB -0.710 18.348 19.000 0.098 0.000 0.814 32 A HN 0.516 nan 8.150 nan 0.000 0.446 33 K N -0.720 119.522 120.400 -0.263 0.000 2.009 33 K HA -0.179 4.158 4.320 0.029 0.000 0.210 33 K C 1.606 177.788 176.600 -0.696 0.000 1.049 33 K CA 2.016 57.802 56.287 -0.835 0.000 0.929 33 K CB -0.655 31.415 32.500 -0.715 0.000 0.714 33 K HN 0.656 nan 8.250 nan 0.000 0.440 34 W N 0.959 122.182 121.300 -0.128 0.000 2.467 34 W HA 0.003 4.676 4.660 0.022 0.000 0.275 34 W C 2.117 178.617 176.519 -0.033 0.000 1.239 34 W CA 0.245 57.547 57.345 -0.072 0.000 1.266 34 W CB 0.194 29.620 29.460 -0.056 0.000 1.112 34 W HN 0.112 nan 8.180 nan 0.000 0.576 35 E N -0.325 119.961 120.200 0.143 0.000 2.072 35 E HA -0.115 4.252 4.350 0.029 0.000 0.190 35 E C 1.890 178.539 176.600 0.081 0.000 0.982 35 E CA 1.806 58.292 56.400 0.143 0.000 0.803 35 E CB -0.391 29.390 29.700 0.135 0.000 0.755 35 E HN 0.314 nan 8.360 nan 0.000 0.453 36 S N -2.654 113.037 115.700 -0.014 0.000 2.820 36 S HA 0.313 4.801 4.470 0.029 0.000 0.265 36 S C 1.129 175.669 174.600 -0.100 0.000 1.043 36 S CA 0.382 58.566 58.200 -0.026 0.000 1.245 36 S CB 0.762 63.958 63.200 -0.007 0.000 1.187 36 S HN 0.231 nan 8.310 nan 0.000 0.673 37 G N 1.627 110.270 108.800 -0.261 0.000 2.273 37 G HA2 -0.325 3.653 3.960 0.029 0.000 0.280 37 G HA3 -0.325 3.653 3.960 0.029 0.000 0.280 37 G C 0.256 174.994 174.900 -0.269 0.000 1.047 37 G CA 0.121 44.970 45.100 -0.418 0.000 0.869 37 G HN 1.073 nan 8.290 nan 0.000 0.502 38 Y N -3.326 116.931 120.300 -0.072 0.000 4.177 38 Y HA -0.267 4.303 4.550 0.032 0.000 0.227 38 Y C 1.070 176.998 175.900 0.047 0.000 1.154 38 Y CA 0.502 58.578 58.100 -0.039 0.000 1.887 38 Y CB -1.692 36.778 38.460 0.018 0.000 1.594 38 Y HN 0.622 nan 8.280 nan 0.000 0.668 39 N N 1.250 120.019 118.700 0.116 0.000 2.457 39 N HA 0.179 4.937 4.740 0.029 0.000 0.250 39 N C 0.874 176.427 175.510 0.072 0.000 0.982 39 N CA 0.313 53.420 53.050 0.095 0.000 0.941 39 N CB 1.220 39.736 38.487 0.048 0.000 1.120 39 N HN 0.213 nan 8.380 nan 0.000 0.505 40 T N 1.212 115.827 114.554 0.102 0.000 2.962 40 T HA -0.045 4.323 4.350 0.029 0.000 0.270 40 T C 1.298 176.042 174.700 0.073 0.000 1.088 40 T CA 0.990 63.137 62.100 0.079 0.000 1.127 40 T CB -0.036 68.898 68.868 0.110 0.000 0.883 40 T HN 0.473 nan 8.240 nan 0.000 0.493 41 R N 1.102 121.641 120.500 0.064 0.000 2.300 41 R HA 0.479 4.837 4.340 0.029 0.000 0.199 41 R C 1.091 177.430 176.300 0.065 0.000 0.920 41 R CA 0.145 56.285 56.100 0.067 0.000 1.046 41 R CB -0.078 30.250 30.300 0.047 0.000 0.984 41 R HN 0.467 nan 8.270 nan 0.000 0.493 42 A N 1.918 124.772 122.820 0.057 0.000 2.565 42 A HA 0.118 4.455 4.320 0.029 0.000 0.237 42 A C 0.398 178.005 177.584 0.038 0.000 1.053 42 A CA 0.622 52.686 52.037 0.045 0.000 0.755 42 A CB 0.069 19.095 19.000 0.044 0.000 0.980 42 A HN 0.308 nan 8.150 nan 0.000 0.506 43 T N -0.254 114.304 114.554 0.005 0.000 2.923 43 T HA 0.603 4.970 4.350 0.029 0.000 0.311 43 T C -0.971 173.707 174.700 -0.037 0.000 1.183 43 T CA -0.858 61.199 62.100 -0.072 0.000 1.020 43 T CB 1.539 70.338 68.868 -0.115 0.000 1.165 43 T HN 0.766 nan 8.240 nan 0.000 0.482 44 N N 0.778 119.444 118.700 -0.056 0.000 2.500 44 N HA 0.341 5.099 4.740 0.029 0.000 0.291 44 N C -1.733 173.794 175.510 0.028 0.000 1.092 44 N CA -0.695 52.364 53.050 0.015 0.000 0.890 44 N CB 1.352 39.864 38.487 0.041 0.000 1.466 44 N HN 0.817 nan 8.380 nan 0.000 0.507 45 Y N 3.056 123.322 120.300 -0.057 0.000 2.359 45 Y HA 0.366 4.923 4.550 0.012 0.000 0.330 45 Y C -0.383 175.509 175.900 -0.013 0.000 1.143 45 Y CA -0.312 57.761 58.100 -0.045 0.000 1.318 45 Y CB 0.684 39.125 38.460 -0.031 0.000 1.234 45 Y HN 0.480 nan 8.280 nan 0.000 0.522 46 N N 5.884 124.190 118.700 -0.656 0.000 2.609 46 N HA 0.203 4.961 4.740 0.029 0.000 0.234 46 N C 0.387 175.396 175.510 -0.835 0.000 1.001 46 N CA 0.254 52.999 53.050 -0.508 0.000 0.926 46 N CB 1.666 39.992 38.487 -0.268 0.000 1.130 46 N HN 0.878 nan 8.380 nan 0.000 0.510 47 A N 2.051 124.480 122.820 -0.653 0.000 1.978 47 A HA -0.115 4.222 4.320 0.029 0.000 0.220 47 A C 2.100 179.557 177.584 -0.211 0.000 1.170 47 A CA 2.018 53.819 52.037 -0.393 0.000 0.636 47 A CB -0.708 18.261 19.000 -0.053 0.000 0.810 47 A HN 0.604 nan 8.150 nan 0.000 0.448 48 G N 0.430 109.124 108.800 -0.177 0.000 2.440 48 G HA2 -0.227 3.750 3.960 0.029 0.000 0.218 48 G HA3 -0.227 3.750 3.960 0.029 0.000 0.218 48 G C 0.949 175.790 174.900 -0.099 0.000 1.154 48 G CA 1.478 46.515 45.100 -0.106 0.000 0.767 48 G HN 0.727 nan 8.290 nan 0.000 0.552 49 D N -2.134 118.183 120.400 -0.138 0.000 2.513 49 D HA 0.107 4.764 4.640 0.029 0.000 0.222 49 D C 1.061 177.303 176.300 -0.097 0.000 1.210 49 D CA -0.590 53.347 54.000 -0.104 0.000 0.825 49 D CB -0.266 40.472 40.800 -0.103 0.000 1.037 49 D HN 0.281 nan 8.370 nan 0.000 0.506 50 R N -0.262 120.157 120.500 -0.134 0.000 3.953 50 R HA -0.159 4.198 4.340 0.029 0.000 0.340 50 R C -0.054 176.284 176.300 0.064 0.000 1.195 50 R CA 1.065 57.173 56.100 0.012 0.000 0.929 50 R CB -2.676 27.687 30.300 0.105 0.000 1.402 50 R HN 0.522 nan 8.270 nan 0.000 0.540 51 S N -0.939 114.715 115.700 -0.077 0.000 2.713 51 S HA 0.716 5.204 4.470 0.029 0.000 0.283 51 S C 0.170 174.793 174.600 0.039 0.000 1.161 51 S CA -0.499 57.707 58.200 0.011 0.000 0.999 51 S CB 2.679 65.855 63.200 -0.040 0.000 1.039 51 S HN 0.103 nan 8.310 nan 0.000 0.548 52 T N 1.196 115.819 114.554 0.115 0.000 2.909 52 T HA 0.459 4.827 4.350 0.029 0.000 0.299 52 T C -1.815 172.850 174.700 -0.059 0.000 1.073 52 T CA -0.753 61.340 62.100 -0.012 0.000 0.999 52 T CB 1.462 70.238 68.868 -0.154 0.000 1.098 52 T HN 0.640 nan 8.240 nan 0.000 0.477 53 D N 1.905 122.226 120.400 -0.132 0.000 2.280 53 D HA 0.347 5.004 4.640 0.029 0.000 0.236 53 D C -0.871 175.358 176.300 -0.119 0.000 1.082 53 D CA -0.028 53.988 54.000 0.027 0.000 0.834 53 D CB 1.154 42.017 40.800 0.106 0.000 1.100 53 D HN 0.433 nan 8.370 nan 0.000 0.486 54 Y N 0.509 120.917 120.300 0.179 0.000 2.409 54 Y HA 0.480 5.054 4.550 0.040 0.000 0.339 54 Y C 1.337 177.323 175.900 0.144 0.000 1.033 54 Y CA -0.299 57.889 58.100 0.148 0.000 1.094 54 Y CB 2.008 40.549 38.460 0.135 0.000 1.210 54 Y HN 0.633 nan 8.280 nan 0.000 0.456 55 G N 1.991 110.942 108.800 0.252 0.000 2.645 55 G HA2 -0.326 3.651 3.960 0.029 0.000 0.239 55 G HA3 -0.326 3.651 3.960 0.029 0.000 0.239 55 G C 0.658 175.591 174.900 0.055 0.000 1.331 55 G CA 0.098 45.284 45.100 0.143 0.000 0.890 55 G HN 0.866 nan 8.290 nan 0.000 0.572 56 I N -0.496 120.025 120.570 -0.082 0.000 2.454 56 I HA 0.077 4.264 4.170 0.029 0.000 0.254 56 I C 2.016 177.925 176.117 -0.347 0.000 1.156 56 I CA 1.661 62.800 61.300 -0.269 0.000 1.433 56 I CB -0.143 37.579 38.000 -0.464 0.000 1.082 56 I HN 0.409 nan 8.210 nan 0.000 0.432 57 F N 0.180 120.166 119.950 0.061 0.000 2.695 57 F HA 0.194 4.739 4.527 0.029 0.000 0.303 57 F C 0.576 176.520 175.800 0.240 0.000 1.091 57 F CA -0.474 57.544 58.000 0.029 0.000 1.300 57 F CB 0.343 39.347 39.000 0.007 0.000 1.071 57 F HN -0.038 nan 8.300 nan 0.000 0.578 58 Q N 1.280 121.299 119.800 0.365 0.000 2.453 58 Q HA -0.201 4.157 4.340 0.029 0.000 0.330 58 Q C -0.361 175.933 176.000 0.489 0.000 1.417 58 Q CA 0.626 56.652 55.803 0.372 0.000 0.902 58 Q CB -1.903 27.027 28.738 0.321 0.000 1.154 58 Q HN 0.512 nan 8.270 nan 0.000 0.395 59 I N 1.187 122.044 120.570 0.479 0.000 2.496 59 I HA 0.056 4.244 4.170 0.029 0.000 0.285 59 I C 1.261 177.644 176.117 0.444 0.000 1.080 59 I CA 0.074 61.629 61.300 0.426 0.000 1.404 59 I CB 0.551 38.769 38.000 0.362 0.000 1.403 59 I HN 0.152 nan 8.210 nan 0.000 0.539 60 N N 3.989 122.966 118.700 0.461 0.000 2.488 60 N HA 0.007 4.764 4.740 0.029 0.000 0.274 60 N C 1.056 176.799 175.510 0.388 0.000 1.111 60 N CA -0.080 53.218 53.050 0.414 0.000 0.974 60 N CB 1.276 39.971 38.487 0.345 0.000 1.089 60 N HN 0.718 nan 8.380 nan 0.000 0.465 61 S N 3.500 119.384 115.700 0.308 0.000 2.474 61 S HA -0.147 4.341 4.470 0.029 0.000 0.235 61 S C 1.762 176.359 174.600 -0.005 0.000 0.997 61 S CA 0.505 58.824 58.200 0.197 0.000 0.949 61 S CB -0.048 63.319 63.200 0.278 0.000 0.766 61 S HN 0.707 nan 8.310 nan 0.000 0.517 62 R N 0.114 120.537 120.500 -0.129 0.000 2.096 62 R HA -0.080 4.277 4.340 0.029 0.000 0.235 62 R C 0.990 176.883 176.300 -0.678 0.000 1.127 62 R CA 1.879 57.688 56.100 -0.486 0.000 0.968 62 R CB -0.197 29.626 30.300 -0.796 0.000 0.861 62 R HN 0.641 nan 8.270 nan 0.000 0.440 63 Y N -4.271 115.845 120.300 -0.307 0.000 2.435 63 Y HA 0.194 4.761 4.550 0.029 0.000 0.270 63 Y C 0.970 176.416 175.900 -0.757 0.000 1.093 63 Y CA -0.718 56.992 58.100 -0.651 0.000 1.226 63 Y CB 0.027 37.837 38.460 -1.083 0.000 1.289 63 Y HN 0.006 nan 8.280 nan 0.000 0.529 64 W N 0.104 121.478 121.300 0.122 0.000 2.683 64 W HA 0.311 4.986 4.660 0.026 0.000 0.267 64 W C 0.480 177.007 176.519 0.013 0.000 1.243 64 W CA 0.063 57.444 57.345 0.059 0.000 1.380 64 W CB 0.345 29.854 29.460 0.081 0.000 1.063 64 W HN 0.009 nan 8.180 nan 0.000 0.599 65 c N -0.542 118.165 118.600 0.178 0.000 3.090 65 c HA 0.643 5.230 4.570 0.029 0.000 0.305 65 c C -0.629 173.460 174.090 -0.003 0.000 1.292 65 c CA -1.383 54.987 56.329 0.068 0.000 1.482 65 c CB 0.933 43.470 42.510 0.045 0.000 1.897 65 c HN 0.155 nan 8.230 nan 0.000 0.469 66 N N 1.108 119.789 118.700 -0.032 0.000 2.426 66 N HA 0.464 5.221 4.740 0.029 0.000 0.275 66 N C 0.168 175.642 175.510 -0.060 0.000 1.019 66 N CA -0.036 52.992 53.050 -0.037 0.000 0.941 66 N CB 1.018 39.492 38.487 -0.022 0.000 1.123 66 N HN 0.864 nan 8.380 nan 0.000 0.486 67 D N 2.024 122.405 120.400 -0.032 0.000 2.469 67 D HA 0.194 4.851 4.640 0.029 0.000 0.213 67 D C 1.213 177.525 176.300 0.019 0.000 1.135 67 D CA 0.301 54.290 54.000 -0.020 0.000 0.834 67 D CB -0.341 40.481 40.800 0.037 0.000 1.009 67 D HN 0.673 nan 8.370 nan 0.000 0.507 68 G N 2.225 111.033 108.800 0.012 0.000 2.451 68 G HA2 -0.475 3.503 3.960 0.029 0.000 0.253 68 G HA3 -0.475 3.503 3.960 0.029 0.000 0.253 68 G C 1.126 176.041 174.900 0.024 0.000 1.033 68 G CA 1.002 46.111 45.100 0.014 0.000 0.633 68 G HN 0.618 nan 8.290 nan 0.000 0.537 69 K N 0.164 120.591 120.400 0.045 0.000 2.404 69 K HA 0.265 4.602 4.320 0.029 0.000 0.194 69 K C 0.162 176.799 176.600 0.061 0.000 1.023 69 K CA 0.784 57.102 56.287 0.051 0.000 1.094 69 K CB 0.195 32.730 32.500 0.059 0.000 0.841 69 K HN 0.253 nan 8.250 nan 0.000 0.523 70 T N 4.371 118.958 114.554 0.055 0.000 2.723 70 T HA 0.220 4.588 4.350 0.029 0.000 0.297 70 T C -2.577 172.124 174.700 0.000 0.000 0.925 70 T CA -1.412 60.710 62.100 0.037 0.000 1.030 70 T CB 1.199 70.080 68.868 0.023 0.000 0.905 70 T HN 0.024 nan 8.240 nan 0.000 0.502 71 P HA 0.121 nan 4.420 nan 0.000 0.253 71 P C 1.000 178.278 177.300 -0.036 0.000 1.170 71 P CA 0.699 63.791 63.100 -0.014 0.000 0.806 71 P CB -0.208 31.487 31.700 -0.009 0.000 0.775 72 G N 2.986 111.767 108.800 -0.032 0.000 2.379 72 G HA2 -0.155 3.822 3.960 0.029 0.000 0.297 72 G HA3 -0.155 3.822 3.960 0.029 0.000 0.297 72 G C 0.645 175.503 174.900 -0.071 0.000 1.004 72 G CA 0.096 45.170 45.100 -0.043 0.000 0.921 72 G HN 0.773 nan 8.290 nan 0.000 0.511 73 A N -1.431 121.335 122.820 -0.089 0.000 2.296 73 A HA 0.912 5.250 4.320 0.029 0.000 0.276 73 A C 1.019 178.529 177.584 -0.124 0.000 1.356 73 A CA 0.524 52.473 52.037 -0.146 0.000 0.825 73 A CB 0.512 19.417 19.000 -0.159 0.000 1.308 73 A HN 1.934 nan 8.150 nan 0.000 0.515 74 V N -3.310 116.510 119.914 -0.157 0.000 3.155 74 V HA 0.788 4.926 4.120 0.029 0.000 0.313 74 V C -0.700 175.305 176.094 -0.150 0.000 1.162 74 V CA -0.670 61.550 62.300 -0.134 0.000 1.048 74 V CB 2.003 33.751 31.823 -0.125 0.000 1.092 74 V HN 0.849 nan 8.190 nan 0.000 0.447 75 N N 0.193 118.786 118.700 -0.178 0.000 2.726 75 N HA 0.548 5.306 4.740 0.029 0.000 0.253 75 N C 0.485 175.791 175.510 -0.341 0.000 1.530 75 N CA 0.245 53.185 53.050 -0.183 0.000 0.772 75 N CB 1.096 39.502 38.487 -0.135 0.000 1.220 75 N HN 1.047 nan 8.380 nan 0.000 0.508 76 A N 0.286 122.963 122.820 -0.238 0.000 1.972 76 A HA -0.098 4.239 4.320 0.029 0.000 0.219 76 A C 1.865 179.441 177.584 -0.013 0.000 1.169 76 A CA 1.237 53.171 52.037 -0.172 0.000 0.635 76 A CB -0.487 18.430 19.000 -0.137 0.000 0.810 76 A HN 0.652 nan 8.150 nan 0.000 0.446 77 c N -1.919 116.754 118.600 0.121 0.000 2.562 77 c HA 0.216 4.803 4.570 0.029 0.000 0.266 77 c C 0.644 174.828 174.090 0.155 0.000 1.382 77 c CA 0.083 56.519 56.329 0.178 0.000 1.742 77 c CB -1.938 40.699 42.510 0.212 0.000 1.812 77 c HN 0.785 nan 8.230 nan 0.000 0.559 78 H N -0.599 118.526 119.070 0.092 0.000 2.672 78 H HA -0.136 4.438 4.556 0.030 0.000 0.325 78 H C -0.539 174.815 175.328 0.044 0.000 1.158 78 H CA 0.477 56.557 56.048 0.054 0.000 1.134 78 H CB -1.450 28.339 29.762 0.044 0.000 1.553 78 H HN 0.464 nan 8.280 nan 0.000 0.419 79 L N -0.163 121.119 121.223 0.099 0.000 2.466 79 L HA 0.379 4.737 4.340 0.029 0.000 0.258 79 L C 0.154 177.034 176.870 0.016 0.000 0.973 79 L CA -0.904 53.974 54.840 0.063 0.000 0.826 79 L CB 2.197 44.294 42.059 0.063 0.000 1.372 79 L HN 0.231 nan 8.230 nan 0.000 0.409 80 S N -0.190 115.507 115.700 -0.005 0.000 2.549 80 S HA 0.059 4.546 4.470 0.029 0.000 0.279 80 S C 1.141 175.676 174.600 -0.109 0.000 1.321 80 S CA -0.621 57.550 58.200 -0.049 0.000 1.054 80 S CB 0.848 64.025 63.200 -0.038 0.000 0.899 80 S HN 0.718 nan 8.310 nan 0.000 0.497 81 c N 3.664 122.127 118.600 -0.229 0.000 2.409 81 c HA -0.077 4.511 4.570 0.029 0.000 0.284 81 c C 2.977 176.822 174.090 -0.408 0.000 1.354 81 c CA 1.112 57.151 56.329 -0.482 0.000 1.787 81 c CB -2.053 39.788 42.510 -1.115 0.000 1.900 81 c HN 1.036 nan 8.230 nan 0.000 0.520 82 S N 1.740 117.301 115.700 -0.231 0.000 2.419 82 S HA -0.114 4.373 4.470 0.029 0.000 0.235 82 S C 1.876 176.458 174.600 -0.031 0.000 1.019 82 S CA 1.358 59.504 58.200 -0.089 0.000 0.982 82 S CB -0.440 62.735 63.200 -0.041 0.000 0.789 82 S HN 0.646 nan 8.310 nan 0.000 0.490 83 A N 1.527 124.327 122.820 -0.033 0.000 2.121 83 A HA 0.287 4.625 4.320 0.029 0.000 0.218 83 A C 2.079 179.680 177.584 0.027 0.000 1.154 83 A CA 0.864 52.903 52.037 0.004 0.000 0.679 83 A CB -0.665 18.341 19.000 0.009 0.000 0.795 83 A HN 0.604 nan 8.150 nan 0.000 0.458 84 L N -0.890 120.351 121.223 0.029 0.000 2.599 84 L HA 0.131 4.489 4.340 0.029 0.000 0.230 84 L C 0.924 177.864 176.870 0.117 0.000 1.141 84 L CA 0.195 55.089 54.840 0.090 0.000 0.877 84 L CB -0.158 41.986 42.059 0.142 0.000 1.009 84 L HN 0.318 nan 8.230 nan 0.000 0.447 85 L N -0.501 120.780 121.223 0.097 0.000 2.965 85 L HA 0.227 4.584 4.340 0.029 0.000 0.254 85 L C 0.342 177.252 176.870 0.067 0.000 1.220 85 L CA -0.103 54.801 54.840 0.107 0.000 1.023 85 L CB 0.157 42.297 42.059 0.135 0.000 1.355 85 L HN 0.277 nan 8.230 nan 0.000 0.545 86 Q N -0.109 119.724 119.800 0.055 0.000 2.260 86 Q HA 0.072 4.430 4.340 0.029 0.000 0.242 86 Q C 0.119 176.147 176.000 0.045 0.000 0.932 86 Q CA -0.525 55.301 55.803 0.040 0.000 0.891 86 Q CB 1.731 30.489 28.738 0.033 0.000 1.222 86 Q HN 0.021 nan 8.270 nan 0.000 0.453 87 D N 0.480 120.893 120.400 0.023 0.000 2.144 87 D HA -0.124 4.534 4.640 0.029 0.000 0.200 87 D C 0.236 176.570 176.300 0.058 0.000 0.978 87 D CA 0.988 54.991 54.000 0.005 0.000 0.833 87 D CB 0.106 40.874 40.800 -0.053 0.000 0.961 87 D HN 0.360 nan 8.370 nan 0.000 0.470 88 N N 1.157 119.886 118.700 0.048 0.000 2.420 88 N HA -0.001 4.757 4.740 0.029 0.000 0.262 88 N C 0.845 176.395 175.510 0.067 0.000 1.144 88 N CA -0.065 53.023 53.050 0.063 0.000 0.952 88 N CB 0.647 39.153 38.487 0.031 0.000 1.081 88 N HN 0.172 nan 8.380 nan 0.000 0.480 89 I N 1.433 122.053 120.570 0.083 0.000 3.749 89 I HA 0.169 4.356 4.170 0.029 0.000 0.314 89 I C 1.542 177.655 176.117 -0.007 0.000 1.267 89 I CA -0.251 61.061 61.300 0.020 0.000 1.169 89 I CB 0.002 37.963 38.000 -0.066 0.000 1.009 89 I HN 0.316 nan 8.210 nan 0.000 0.444 90 A N 1.824 124.644 122.820 -0.001 0.000 1.883 90 A HA -0.210 4.127 4.320 0.029 0.000 0.217 90 A C 1.941 179.516 177.584 -0.015 0.000 1.186 90 A CA 2.162 54.187 52.037 -0.021 0.000 0.624 90 A CB -0.581 18.410 19.000 -0.014 0.000 0.822 90 A HN 0.458 nan 8.150 nan 0.000 0.444 91 D N -0.141 120.263 120.400 0.007 0.000 2.117 91 D HA -0.039 4.618 4.640 0.029 0.000 0.197 91 D C 2.257 178.579 176.300 0.037 0.000 0.987 91 D CA 1.510 55.522 54.000 0.020 0.000 0.829 91 D CB -0.396 40.420 40.800 0.028 0.000 0.961 91 D HN 0.410 nan 8.370 nan 0.000 0.460 92 A N 0.448 123.301 122.820 0.055 0.000 1.902 92 A HA -0.124 4.214 4.320 0.029 0.000 0.217 92 A C 2.527 180.194 177.584 0.138 0.000 1.181 92 A CA 1.076 53.186 52.037 0.122 0.000 0.623 92 A CB -0.720 18.345 19.000 0.108 0.000 0.818 92 A HN 0.145 nan 8.150 nan 0.000 0.443 93 V N -0.159 119.785 119.914 0.051 0.000 2.343 93 V HA -0.252 3.885 4.120 0.029 0.000 0.247 93 V C 3.051 179.025 176.094 -0.200 0.000 1.051 93 V CA 1.889 64.131 62.300 -0.097 0.000 1.036 93 V CB -1.085 30.639 31.823 -0.165 0.000 0.654 93 V HN 0.623 nan 8.190 nan 0.000 0.451 94 A N -1.321 121.431 122.820 -0.113 0.000 1.902 94 A HA -0.301 4.037 4.320 0.029 0.000 0.217 94 A C 2.409 179.952 177.584 -0.068 0.000 1.181 94 A CA 2.177 54.152 52.037 -0.103 0.000 0.623 94 A CB -1.188 17.789 19.000 -0.037 0.000 0.818 94 A HN 0.604 nan 8.150 nan 0.000 0.443 95 c N -0.905 117.689 118.600 -0.010 0.000 2.440 95 c HA 0.178 4.766 4.570 0.029 0.000 0.278 95 c C 3.182 177.246 174.090 -0.043 0.000 1.295 95 c CA 0.977 57.322 56.329 0.027 0.000 1.738 95 c CB -1.304 41.266 42.510 0.100 0.000 1.987 95 c HN 0.671 nan 8.230 nan 0.000 0.492 96 A N 0.296 123.067 122.820 -0.082 0.000 1.933 96 A HA -0.176 4.162 4.320 0.029 0.000 0.218 96 A C 2.208 179.738 177.584 -0.091 0.000 1.175 96 A CA 1.772 53.727 52.037 -0.136 0.000 0.628 96 A CB -0.529 18.060 19.000 -0.685 0.000 0.814 96 A HN 0.756 nan 8.150 nan 0.000 0.444 97 K N -0.929 119.328 120.400 -0.239 0.000 2.057 97 K HA -0.156 4.182 4.320 0.029 0.000 0.206 97 K C 2.327 178.956 176.600 0.048 0.000 1.050 97 K CA 1.440 57.597 56.287 -0.217 0.000 0.935 97 K CB -0.153 31.964 32.500 -0.638 0.000 0.715 97 K HN 0.333 nan 8.250 nan 0.000 0.439 98 R N 1.527 122.028 120.500 0.002 0.000 2.091 98 R HA -0.117 4.241 4.340 0.029 0.000 0.238 98 R C 1.886 178.185 176.300 -0.003 0.000 1.136 98 R CA 1.445 57.587 56.100 0.069 0.000 0.959 98 R CB -0.861 29.509 30.300 0.116 0.000 0.856 98 R HN -0.024 nan 8.270 nan 0.000 0.437 99 V N 0.681 120.442 119.914 -0.256 0.000 2.255 99 V HA -0.252 3.886 4.120 0.029 0.000 0.247 99 V C 2.332 178.282 176.094 -0.241 0.000 1.051 99 V CA 1.952 63.855 62.300 -0.662 0.000 1.018 99 V CB -0.754 30.478 31.823 -0.984 0.000 0.641 99 V HN 0.471 nan 8.190 nan 0.000 0.445 100 V N -1.307 118.603 119.914 -0.006 0.000 3.141 100 V HA -0.084 4.054 4.120 0.029 0.000 0.265 100 V C 2.216 178.353 176.094 0.071 0.000 1.126 100 V CA 1.410 63.749 62.300 0.065 0.000 1.141 100 V CB -1.036 30.898 31.823 0.186 0.000 0.743 100 V HN 0.428 nan 8.190 nan 0.000 0.492 101 R N 0.458 121.024 120.500 0.110 0.000 2.280 101 R HA 0.042 4.400 4.340 0.029 0.000 0.207 101 R C 0.301 176.635 176.300 0.057 0.000 1.043 101 R CA 0.614 56.772 56.100 0.095 0.000 1.006 101 R CB -0.210 30.170 30.300 0.134 0.000 0.885 101 R HN 0.563 nan 8.270 nan 0.000 0.467 102 D N -0.235 120.198 120.400 0.055 0.000 2.358 102 D HA 0.073 4.730 4.640 0.029 0.000 0.244 102 D C -1.418 174.886 176.300 0.006 0.000 1.163 102 D CA -1.941 52.089 54.000 0.049 0.000 0.945 102 D CB 0.506 41.363 40.800 0.096 0.000 1.152 102 D HN -0.257 nan 8.370 nan 0.000 0.451 103 P HA -0.237 nan 4.420 nan 0.000 0.218 103 P C 1.167 178.452 177.300 -0.026 0.000 1.165 103 P CA 1.735 64.827 63.100 -0.014 0.000 0.922 103 P CB 0.214 31.906 31.700 -0.013 0.000 0.794 104 Q N -1.403 118.379 119.800 -0.029 0.000 2.170 104 Q HA -0.039 4.318 4.340 0.029 0.000 0.203 104 Q C 1.430 177.385 176.000 -0.075 0.000 0.976 104 Q CA 1.200 56.980 55.803 -0.038 0.000 0.858 104 Q CB -0.550 28.167 28.738 -0.036 0.000 0.907 104 Q HN 0.310 nan 8.270 nan 0.000 0.433 105 G N 0.895 109.643 108.800 -0.086 0.000 2.527 105 G HA2 -0.369 3.608 3.960 0.029 0.000 0.268 105 G HA3 -0.369 3.608 3.960 0.029 0.000 0.268 105 G C 0.447 175.246 174.900 -0.168 0.000 1.175 105 G CA 0.069 45.092 45.100 -0.128 0.000 0.962 105 G HN 0.402 nan 8.290 nan 0.000 0.560 106 I N 1.557 121.926 120.570 -0.334 0.000 2.916 106 I HA 0.002 4.189 4.170 0.029 0.000 0.267 106 I C 2.613 178.573 176.117 -0.261 0.000 1.263 106 I CA 1.324 62.366 61.300 -0.430 0.000 1.471 106 I CB -0.189 37.099 38.000 -1.185 0.000 1.089 106 I HN 0.472 nan 8.210 nan 0.000 0.468 107 R N 0.346 120.737 120.500 -0.181 0.000 2.316 107 R HA -0.015 4.342 4.340 0.029 0.000 0.202 107 R C 2.232 178.611 176.300 0.132 0.000 1.029 107 R CA 0.748 56.912 56.100 0.107 0.000 1.018 107 R CB -0.262 30.110 30.300 0.120 0.000 0.888 107 R HN 0.401 nan 8.270 nan 0.000 0.471 108 A N 0.811 123.625 122.820 -0.009 0.000 1.978 108 A HA -0.139 4.198 4.320 0.029 0.000 0.220 108 A C 0.406 177.932 177.584 -0.097 0.000 1.170 108 A CA 0.679 52.619 52.037 -0.162 0.000 0.636 108 A CB -0.207 18.493 19.000 -0.500 0.000 0.810 108 A HN 0.302 nan 8.150 nan 0.000 0.448 109 W N -0.501 120.867 121.300 0.113 0.000 2.342 109 W HA 0.304 4.979 4.660 0.025 0.000 0.310 109 W C 0.723 177.434 176.519 0.319 0.000 1.128 109 W CA -1.087 56.385 57.345 0.212 0.000 1.322 109 W CB 0.328 29.906 29.460 0.196 0.000 1.251 109 W HN 0.400 nan 8.180 nan 0.000 0.439 110 F N 3.802 123.936 119.950 0.306 0.000 2.126 110 F HA -0.238 4.303 4.527 0.025 0.000 0.299 110 F C 1.997 177.916 175.800 0.199 0.000 1.096 110 F CA 2.280 60.404 58.000 0.207 0.000 1.255 110 F CB -0.578 38.508 39.000 0.144 0.000 0.997 110 F HN 0.304 nan 8.300 nan 0.000 0.479 111 A N -0.877 122.074 122.820 0.218 0.000 2.019 111 A HA -0.214 4.123 4.320 0.029 0.000 0.219 111 A C 2.121 179.729 177.584 0.040 0.000 1.164 111 A CA 1.343 53.387 52.037 0.011 0.000 0.644 111 A CB -1.753 17.348 19.000 0.168 0.000 0.805 111 A HN 0.729 nan 8.150 nan 0.000 0.449 112 W N 0.706 122.048 121.300 0.071 0.000 2.409 112 W HA -0.100 4.576 4.660 0.027 0.000 0.299 112 W C 2.296 178.799 176.519 -0.027 0.000 1.203 112 W CA 1.635 58.991 57.345 0.018 0.000 1.298 112 W CB -0.073 29.417 29.460 0.050 0.000 1.127 112 W HN 0.235 nan 8.180 nan 0.000 0.528 113 R N 0.038 120.642 120.500 0.174 0.000 2.073 113 R HA -0.170 4.187 4.340 0.029 0.000 0.234 113 R C 1.863 178.011 176.300 -0.254 0.000 1.134 113 R CA 1.743 57.835 56.100 -0.014 0.000 0.952 113 R CB -0.824 29.580 30.300 0.174 0.000 0.850 113 R HN 0.212 nan 8.270 nan 0.000 0.433 114 N N 0.475 118.992 118.700 -0.305 0.000 2.250 114 N HA -0.072 4.686 4.740 0.029 0.000 0.181 114 N C 1.298 176.557 175.510 -0.420 0.000 1.017 114 N CA 1.141 53.956 53.050 -0.391 0.000 0.866 114 N CB 0.067 38.218 38.487 -0.561 0.000 0.985 114 N HN 0.243 nan 8.380 nan 0.000 0.429 115 R N -1.320 118.899 120.500 -0.468 0.000 2.437 115 R HA 0.335 4.693 4.340 0.029 0.000 0.257 115 R C 0.766 176.830 176.300 -0.394 0.000 0.927 115 R CA -0.034 55.744 56.100 -0.536 0.000 1.078 115 R CB 0.545 30.275 30.300 -0.949 0.000 1.161 115 R HN 0.166 nan 8.270 nan 0.000 0.529 116 c N -0.760 117.509 118.600 -0.550 0.000 2.854 116 c HA 0.106 4.694 4.570 0.029 0.000 0.524 116 c C 0.922 174.498 174.090 -0.857 0.000 1.332 116 c CA -0.397 55.540 56.329 -0.654 0.000 2.553 116 c CB -0.005 41.988 42.510 -0.861 0.000 3.360 116 c HN 0.401 nan 8.230 nan 0.000 0.541 117 Q N 2.244 121.246 119.800 -1.329 0.000 2.283 117 Q HA 0.005 4.362 4.340 0.029 0.000 0.301 117 Q C -0.064 175.668 176.000 -0.447 0.000 1.063 117 Q CA 1.010 56.166 55.803 -1.078 0.000 0.952 117 Q CB -0.180 28.005 28.738 -0.921 0.000 1.166 117 Q HN 0.660 nan 8.270 nan 0.000 0.381 118 N N 1.858 120.407 118.700 -0.252 0.000 2.721 118 N HA -0.226 4.531 4.740 0.029 0.000 0.249 118 N C -1.129 174.309 175.510 -0.121 0.000 1.072 118 N CA 0.431 53.403 53.050 -0.130 0.000 0.710 118 N CB -0.308 38.118 38.487 -0.102 0.000 0.993 118 N HN 0.517 nan 8.380 nan 0.000 0.547 119 R N 0.370 120.793 120.500 -0.128 0.000 2.892 119 R HA 0.308 4.665 4.340 0.029 0.000 0.265 119 R C -0.566 175.726 176.300 -0.013 0.000 1.025 119 R CA -0.738 55.317 56.100 -0.076 0.000 0.982 119 R CB 0.722 30.968 30.300 -0.091 0.000 1.185 119 R HN 0.025 nan 8.270 nan 0.000 0.484 120 D N 1.912 122.323 120.400 0.018 0.000 2.393 120 D HA 0.091 4.748 4.640 0.029 0.000 0.232 120 D C 0.769 177.130 176.300 0.103 0.000 1.192 120 D CA -0.232 53.795 54.000 0.044 0.000 0.882 120 D CB 0.820 41.636 40.800 0.027 0.000 1.038 120 D HN 0.335 nan 8.370 nan 0.000 0.499 121 V N 1.938 121.940 119.914 0.147 0.000 3.542 121 V HA 0.209 4.346 4.120 0.029 0.000 0.296 121 V C 1.974 178.236 176.094 0.280 0.000 1.364 121 V CA -0.143 62.344 62.300 0.312 0.000 1.118 121 V CB -0.434 31.556 31.823 0.278 0.000 0.972 121 V HN 0.289 nan 8.190 nan 0.000 0.430 122 R N 2.064 122.649 120.500 0.141 0.000 2.133 122 R HA -0.268 4.089 4.340 0.029 0.000 0.247 122 R C 2.391 178.736 176.300 0.075 0.000 1.151 122 R CA 2.381 58.541 56.100 0.100 0.000 0.971 122 R CB -0.491 29.843 30.300 0.056 0.000 0.866 122 R HN 0.885 nan 8.270 nan 0.000 0.447 123 Q N -0.460 119.343 119.800 0.006 0.000 2.297 123 Q HA -0.210 4.147 4.340 0.029 0.000 0.208 123 Q C 1.119 177.027 176.000 -0.154 0.000 0.981 123 Q CA 1.668 57.406 55.803 -0.108 0.000 0.876 123 Q CB -0.423 28.187 28.738 -0.214 0.000 0.921 123 Q HN 0.445 nan 8.270 nan 0.000 0.446 124 Y N 0.865 121.202 120.300 0.062 0.000 2.373 124 Y HA -0.050 4.517 4.550 0.028 0.000 0.293 124 Y C 2.066 177.993 175.900 0.046 0.000 1.129 124 Y CA 1.115 59.260 58.100 0.074 0.000 1.226 124 Y CB 0.490 39.014 38.460 0.106 0.000 1.000 124 Y HN 0.256 nan 8.280 nan 0.000 0.549 125 V N -3.455 116.556 119.914 0.162 0.000 3.380 125 V HA 0.262 4.400 4.120 0.029 0.000 0.307 125 V C 0.094 176.220 176.094 0.054 0.000 1.434 125 V CA -0.441 61.918 62.300 0.098 0.000 1.075 125 V CB -0.113 31.773 31.823 0.105 0.000 0.954 125 V HN -0.076 nan 8.190 nan 0.000 0.444 126 Q N 1.885 121.707 119.800 0.037 0.000 2.289 126 Q HA 0.424 4.782 4.340 0.029 0.000 0.273 126 Q C 1.424 177.429 176.000 0.009 0.000 1.029 126 Q CA 1.276 57.090 55.803 0.018 0.000 0.896 126 Q CB 0.743 29.483 28.738 0.003 0.000 1.182 126 Q HN 1.008 nan 8.270 nan 0.000 0.385 127 G N 1.929 110.735 108.800 0.010 0.000 2.184 127 G HA2 -0.326 3.652 3.960 0.029 0.000 0.264 127 G HA3 -0.326 3.652 3.960 0.029 0.000 0.264 127 G C 0.780 175.684 174.900 0.006 0.000 0.975 127 G CA 0.258 45.362 45.100 0.006 0.000 0.642 127 G HN 0.663 nan 8.290 nan 0.000 0.536 128 c N 0.809 119.415 118.600 0.010 0.000 2.618 128 c HA 0.521 5.109 4.570 0.029 0.000 0.264 128 c C 2.278 176.373 174.090 0.008 0.000 1.334 128 c CA 0.547 56.880 56.329 0.007 0.000 1.731 128 c CB -1.011 41.503 42.510 0.007 0.000 1.852 128 c HN 2.086 nan 8.230 nan 0.000 0.566 129 G N 1.426 110.233 108.800 0.012 0.000 2.272 129 G HA2 -0.135 3.843 3.960 0.029 0.000 0.280 129 G HA3 -0.135 3.843 3.960 0.029 0.000 0.280 129 G C -0.056 174.853 174.900 0.015 0.000 1.067 129 G CA 0.582 45.690 45.100 0.012 0.000 0.902 129 G HN 0.925 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.926 119.914 0.021 0.000 2.409 130 V HA 0.000 4.138 4.120 0.029 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556