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 3gdj_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLSGDEKNA VHGLWSKVKV DEVGGEALGR LLVVYPWTRR FFESFGDLST DATA SEQUENCE ADAVMNNPKV KAHGSKVLNS FGDGLNHLDN LKGTYAKLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK EFTPDLQAAY QKVVAGVANA LAHRYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.148 176.094 0.089 0.000 1.182 1 V CA 0.000 62.328 62.300 0.046 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 H N 4.592 123.651 119.070 -0.018 0.000 2.762 2 H HA 0.653 5.214 4.556 0.008 0.000 0.310 2 H C -1.599 173.709 175.328 -0.032 0.000 1.004 2 H CA -0.589 55.445 56.048 -0.022 0.000 1.267 2 H CB 1.525 31.278 29.762 -0.015 0.000 1.437 2 H HN 0.755 nan 8.280 nan 0.000 0.498 3 L N 4.238 125.210 121.223 -0.418 0.000 2.307 3 L HA 0.191 4.536 4.340 0.008 0.000 0.282 3 L C 0.944 177.472 176.870 -0.571 0.000 1.051 3 L CA -0.680 53.916 54.840 -0.407 0.000 0.804 3 L CB 1.674 43.584 42.059 -0.249 0.000 1.197 3 L HN 0.627 nan 8.230 nan 0.000 0.431 4 S N 1.489 116.939 115.700 -0.417 0.000 2.589 4 S HA 0.103 4.578 4.470 0.008 0.000 0.265 4 S C 1.336 175.845 174.600 -0.152 0.000 1.342 4 S CA -0.137 57.908 58.200 -0.258 0.000 1.005 4 S CB 1.275 64.396 63.200 -0.132 0.000 0.909 4 S HN 0.803 nan 8.310 nan 0.000 0.555 5 G N 0.872 109.625 108.800 -0.078 0.000 2.476 5 G HA2 -0.249 3.715 3.960 0.008 0.000 0.218 5 G HA3 -0.249 3.715 3.960 0.008 0.000 0.218 5 G C 0.996 175.871 174.900 -0.041 0.000 1.164 5 G CA 1.059 46.134 45.100 -0.043 0.000 0.768 5 G HN 0.806 nan 8.290 nan 0.000 0.560 6 D N 0.429 120.803 120.400 -0.043 0.000 2.149 6 D HA -0.071 4.574 4.640 0.008 0.000 0.198 6 D C 2.389 178.656 176.300 -0.055 0.000 0.990 6 D CA 0.972 54.949 54.000 -0.039 0.000 0.839 6 D CB -0.194 40.585 40.800 -0.035 0.000 0.948 6 D HN 0.484 nan 8.370 nan 0.000 0.460 7 E N 0.601 120.748 120.200 -0.088 0.000 2.047 7 E HA -0.125 4.229 4.350 0.008 0.000 0.191 7 E C 2.088 178.603 176.600 -0.142 0.000 0.987 7 E CA 0.714 57.041 56.400 -0.121 0.000 0.799 7 E CB 0.114 29.721 29.700 -0.155 0.000 0.752 7 E HN 0.223 nan 8.360 nan 0.000 0.449 8 K N 0.620 120.949 120.400 -0.119 0.000 2.074 8 K HA -0.160 4.165 4.320 0.008 0.000 0.209 8 K C 1.904 178.532 176.600 0.047 0.000 1.048 8 K CA 1.396 57.641 56.287 -0.071 0.000 0.926 8 K CB -0.116 32.394 32.500 0.016 0.000 0.713 8 K HN 0.045 nan 8.250 nan 0.000 0.444 9 N N 0.881 119.605 118.700 0.040 0.000 2.106 9 N HA -0.133 4.612 4.740 0.008 0.000 0.188 9 N C 1.758 177.292 175.510 0.041 0.000 1.029 9 N CA 1.432 54.520 53.050 0.063 0.000 0.848 9 N CB -0.498 38.004 38.487 0.025 0.000 1.007 9 N HN 0.190 nan 8.380 nan 0.000 0.423 10 A N 0.803 123.618 122.820 -0.008 0.000 1.908 10 A HA -0.096 4.229 4.320 0.008 0.000 0.218 10 A C 2.517 180.103 177.584 0.002 0.000 1.181 10 A CA 1.475 53.507 52.037 -0.009 0.000 0.627 10 A CB -0.819 18.162 19.000 -0.033 0.000 0.818 10 A HN 0.116 nan 8.150 nan 0.000 0.445 11 V N -0.591 119.255 119.914 -0.113 0.000 2.307 11 V HA -0.258 3.866 4.120 0.008 0.000 0.245 11 V C 2.320 178.360 176.094 -0.089 0.000 1.045 11 V CA 2.378 64.536 62.300 -0.237 0.000 1.024 11 V CB -1.116 30.306 31.823 -0.669 0.000 0.651 11 V HN 0.752 nan 8.190 nan 0.000 0.449 12 H N 0.141 119.214 119.070 0.004 0.000 2.387 12 H HA -0.050 4.511 4.556 0.009 0.000 0.299 12 H C 2.329 177.735 175.328 0.130 0.000 1.090 12 H CA 1.439 57.528 56.048 0.069 0.000 1.332 12 H CB -0.503 29.261 29.762 0.002 0.000 1.386 12 H HN 0.472 nan 8.280 nan 0.000 0.516 13 G N 0.890 109.801 108.800 0.184 0.000 2.418 13 G HA2 -0.218 3.746 3.960 0.008 0.000 0.217 13 G HA3 -0.218 3.746 3.960 0.008 0.000 0.217 13 G C 1.628 176.586 174.900 0.096 0.000 1.158 13 G CA 0.481 45.653 45.100 0.121 0.000 0.771 13 G HN 0.276 nan 8.290 nan 0.000 0.545 14 L N -0.522 120.754 121.223 0.090 0.000 2.109 14 L HA 0.056 4.401 4.340 0.008 0.000 0.207 14 L C 2.354 179.244 176.870 0.032 0.000 1.086 14 L CA 1.288 56.092 54.840 -0.060 0.000 0.760 14 L CB -0.517 41.530 42.059 -0.020 0.000 0.910 14 L HN 0.506 nan 8.230 nan 0.000 0.437 15 W N -0.076 121.257 121.300 0.054 0.000 2.436 15 W HA -0.167 4.497 4.660 0.007 0.000 0.284 15 W C 2.489 179.066 176.519 0.096 0.000 1.225 15 W CA 1.124 58.530 57.345 0.102 0.000 1.271 15 W CB -0.021 29.526 29.460 0.145 0.000 1.114 15 W HN 0.195 nan 8.180 nan 0.000 0.559 16 S N 0.624 116.478 115.700 0.256 0.000 2.442 16 S HA -0.152 4.323 4.470 0.008 0.000 0.236 16 S C 1.688 176.331 174.600 0.072 0.000 1.007 16 S CA 1.287 59.578 58.200 0.151 0.000 0.965 16 S CB -0.123 63.164 63.200 0.145 0.000 0.773 16 S HN 0.281 nan 8.310 nan 0.000 0.504 17 K N 0.838 121.287 120.400 0.081 0.000 2.284 17 K HA 0.134 4.459 4.320 0.008 0.000 0.198 17 K C 0.751 177.442 176.600 0.152 0.000 1.048 17 K CA 0.341 56.715 56.287 0.145 0.000 0.987 17 K CB -0.039 32.621 32.500 0.266 0.000 0.800 17 K HN 0.439 nan 8.250 nan 0.000 0.486 18 V N 1.713 121.648 119.914 0.035 0.000 2.694 18 V HA -0.007 4.118 4.120 0.008 0.000 0.306 18 V C -0.248 175.708 176.094 -0.230 0.000 1.054 18 V CA -0.179 62.035 62.300 -0.142 0.000 1.161 18 V CB 0.200 31.715 31.823 -0.514 0.000 0.916 18 V HN 0.081 nan 8.190 nan 0.000 0.490 19 K N 4.560 124.816 120.400 -0.240 0.000 2.262 19 K HA 0.279 4.604 4.320 0.008 0.000 0.288 19 K C 1.194 177.671 176.600 -0.205 0.000 1.090 19 K CA 0.126 56.304 56.287 -0.181 0.000 0.918 19 K CB 1.237 33.660 32.500 -0.129 0.000 1.139 19 K HN 0.838 nan 8.250 nan 0.000 0.462 20 V N 0.069 119.880 119.914 -0.172 0.000 2.392 20 V HA -0.270 3.854 4.120 0.008 0.000 0.249 20 V C 0.972 177.012 176.094 -0.090 0.000 1.059 20 V CA 1.693 63.906 62.300 -0.146 0.000 1.051 20 V CB -0.381 31.394 31.823 -0.079 0.000 0.658 20 V HN 0.600 nan 8.190 nan 0.000 0.455 21 D N -0.414 119.945 120.400 -0.068 0.000 2.363 21 D HA 0.025 4.670 4.640 0.008 0.000 0.220 21 D C 2.070 178.340 176.300 -0.049 0.000 0.994 21 D CA 0.806 54.781 54.000 -0.042 0.000 0.890 21 D CB 0.170 40.953 40.800 -0.027 0.000 0.906 21 D HN 0.656 nan 8.370 nan 0.000 0.530 22 E N -0.876 119.275 120.200 -0.082 0.000 2.357 22 E HA 0.045 4.400 4.350 0.008 0.000 0.202 22 E C 1.890 178.424 176.600 -0.110 0.000 0.855 22 E CA 0.051 56.407 56.400 -0.072 0.000 1.048 22 E CB 0.548 30.218 29.700 -0.050 0.000 1.037 22 E HN 0.002 nan 8.360 nan 0.000 0.499 23 V N 1.246 121.026 119.914 -0.223 0.000 2.358 23 V HA -0.139 3.985 4.120 0.008 0.000 0.246 23 V C 2.335 178.322 176.094 -0.179 0.000 1.047 23 V CA 2.122 64.234 62.300 -0.313 0.000 1.035 23 V CB -0.859 30.660 31.823 -0.507 0.000 0.658 23 V HN 0.385 nan 8.190 nan 0.000 0.452 24 G N 0.223 108.947 108.800 -0.127 0.000 2.421 24 G HA2 -0.166 3.799 3.960 0.008 0.000 0.216 24 G HA3 -0.166 3.799 3.960 0.008 0.000 0.216 24 G C 1.643 176.531 174.900 -0.020 0.000 1.171 24 G CA 0.987 46.062 45.100 -0.042 0.000 0.775 24 G HN 0.578 nan 8.290 nan 0.000 0.543 25 G N 0.262 109.049 108.800 -0.022 0.000 2.418 25 G HA2 -0.189 3.776 3.960 0.008 0.000 0.217 25 G HA3 -0.189 3.776 3.960 0.008 0.000 0.217 25 G C 1.556 176.450 174.900 -0.011 0.000 1.158 25 G CA 1.166 46.265 45.100 -0.003 0.000 0.771 25 G HN 0.524 nan 8.290 nan 0.000 0.545 26 E N 0.366 120.551 120.200 -0.025 0.000 2.106 26 E HA -0.025 4.330 4.350 0.008 0.000 0.192 26 E C 2.762 179.347 176.600 -0.024 0.000 0.984 26 E CA 0.865 57.254 56.400 -0.018 0.000 0.806 26 E CB -0.171 29.533 29.700 0.007 0.000 0.750 26 E HN 0.357 nan 8.360 nan 0.000 0.458 27 A N 0.960 123.759 122.820 -0.035 0.000 1.898 27 A HA -0.136 4.189 4.320 0.008 0.000 0.216 27 A C 2.100 179.686 177.584 0.004 0.000 1.181 27 A CA 1.016 53.039 52.037 -0.024 0.000 0.620 27 A CB -0.586 18.387 19.000 -0.046 0.000 0.819 27 A HN 0.351 nan 8.150 nan 0.000 0.442 28 L N 0.168 121.394 121.223 0.004 0.000 2.017 28 L HA -0.030 4.315 4.340 0.008 0.000 0.208 28 L C 2.438 179.277 176.870 -0.051 0.000 1.073 28 L CA 2.343 57.175 54.840 -0.013 0.000 0.745 28 L CB -1.057 40.998 42.059 -0.007 0.000 0.894 28 L HN 0.317 nan 8.230 nan 0.000 0.432 29 G N -0.873 107.904 108.800 -0.038 0.000 2.459 29 G HA2 -0.300 3.664 3.960 0.008 0.000 0.217 29 G HA3 -0.300 3.664 3.960 0.008 0.000 0.217 29 G C 1.758 176.630 174.900 -0.048 0.000 1.183 29 G CA 0.929 46.003 45.100 -0.043 0.000 0.776 29 G HN 0.382 nan 8.290 nan 0.000 0.552 30 R N -0.443 120.035 120.500 -0.037 0.000 2.091 30 R HA -0.045 4.300 4.340 0.008 0.000 0.238 30 R C 2.574 178.845 176.300 -0.047 0.000 1.136 30 R CA 1.314 57.386 56.100 -0.048 0.000 0.959 30 R CB -0.577 29.703 30.300 -0.035 0.000 0.856 30 R HN 0.395 nan 8.270 nan 0.000 0.437 31 L N 1.074 122.307 121.223 0.018 0.000 2.013 31 L HA -0.200 4.144 4.340 0.008 0.000 0.212 31 L C 1.961 178.843 176.870 0.019 0.000 1.073 31 L CA 1.712 56.623 54.840 0.117 0.000 0.753 31 L CB -0.245 41.886 42.059 0.119 0.000 0.890 31 L HN 0.150 nan 8.230 nan 0.000 0.432 32 L N -1.116 120.076 121.223 -0.052 0.000 2.093 32 L HA -0.153 4.191 4.340 0.008 0.000 0.208 32 L C 2.569 179.381 176.870 -0.096 0.000 1.085 32 L CA 1.242 56.032 54.840 -0.083 0.000 0.755 32 L CB -0.738 41.253 42.059 -0.114 0.000 0.904 32 L HN 0.447 nan 8.230 nan 0.000 0.435 33 V N -3.138 116.715 119.914 -0.102 0.000 2.535 33 V HA -0.064 4.061 4.120 0.008 0.000 0.246 33 V C 2.097 178.082 176.094 -0.182 0.000 1.045 33 V CA 1.125 63.358 62.300 -0.111 0.000 1.058 33 V CB 0.079 31.851 31.823 -0.085 0.000 0.689 33 V HN 0.148 nan 8.190 nan 0.000 0.461 34 V N -0.297 119.442 119.914 -0.291 0.000 2.488 34 V HA 0.054 4.179 4.120 0.008 0.000 0.246 34 V C 0.917 176.570 176.094 -0.736 0.000 1.046 34 V CA 1.161 63.135 62.300 -0.544 0.000 1.053 34 V CB -0.759 30.613 31.823 -0.751 0.000 0.679 34 V HN 0.679 nan 8.190 nan 0.000 0.458 35 Y N -0.525 119.577 120.300 -0.330 0.000 2.863 35 Y HA 0.417 4.968 4.550 0.002 0.000 0.348 35 Y C -2.007 173.423 175.900 -0.784 0.000 1.028 35 Y CA -2.731 54.898 58.100 -0.785 0.000 1.213 35 Y CB 0.509 38.275 38.460 -1.156 0.000 1.120 35 Y HN 0.146 nan 8.280 nan 0.000 0.598 36 P HA -0.158 nan 4.420 nan 0.000 0.225 36 P C 1.151 178.467 177.300 0.026 0.000 1.148 36 P CA 1.363 64.427 63.100 -0.060 0.000 0.779 36 P CB -0.049 31.683 31.700 0.053 0.000 0.780 37 W N -0.012 121.368 121.300 0.133 0.000 2.467 37 W HA -0.072 4.593 4.660 0.008 0.000 0.275 37 W C 1.645 178.252 176.519 0.146 0.000 1.239 37 W CA 1.464 58.868 57.345 0.099 0.000 1.266 37 W CB -2.390 27.122 29.460 0.086 0.000 1.112 37 W HN -0.089 nan 8.180 nan 0.000 0.576 38 T N -0.664 113.777 114.554 -0.188 0.000 2.929 38 T HA -0.155 4.200 4.350 0.008 0.000 0.271 38 T C 1.665 176.587 174.700 0.370 0.000 1.085 38 T CA 1.447 63.669 62.100 0.204 0.000 1.125 38 T CB -0.541 68.372 68.868 0.074 0.000 0.874 38 T HN 0.350 nan 8.240 nan 0.000 0.494 39 R N 0.660 121.272 120.500 0.186 0.000 2.193 39 R HA 0.052 4.397 4.340 0.008 0.000 0.229 39 R C 2.726 179.106 176.300 0.133 0.000 1.110 39 R CA 1.114 57.332 56.100 0.197 0.000 0.988 39 R CB -0.411 29.943 30.300 0.090 0.000 0.871 39 R HN 0.440 nan 8.270 nan 0.000 0.458 40 R N 0.438 120.942 120.500 0.006 0.000 2.133 40 R HA -0.189 4.155 4.340 0.008 0.000 0.247 40 R C 1.016 177.104 176.300 -0.353 0.000 1.151 40 R CA 1.689 57.654 56.100 -0.225 0.000 0.971 40 R CB -0.170 29.876 30.300 -0.423 0.000 0.866 40 R HN 0.178 nan 8.270 nan 0.000 0.447 41 F N -1.398 118.472 119.950 -0.133 0.000 2.797 41 F HA 0.129 4.660 4.527 0.006 0.000 0.302 41 F C 0.289 175.600 175.800 -0.815 0.000 1.130 41 F CA 0.248 57.957 58.000 -0.485 0.000 1.387 41 F CB 0.448 39.042 39.000 -0.676 0.000 1.107 41 F HN -0.081 nan 8.300 nan 0.000 0.577 42 F N -0.692 119.195 119.950 -0.105 0.000 2.818 42 F HA 0.259 4.790 4.527 0.006 0.000 0.369 42 F C 1.198 176.934 175.800 -0.108 0.000 1.327 42 F CA -0.646 57.126 58.000 -0.381 0.000 1.211 42 F CB -0.391 38.118 39.000 -0.819 0.000 1.036 42 F HN -0.078 nan 8.300 nan 0.000 0.510 43 E N 0.118 120.370 120.200 0.088 0.000 2.268 43 E HA -0.142 4.213 4.350 0.008 0.000 0.195 43 E C 2.147 178.852 176.600 0.176 0.000 0.995 43 E CA 1.311 57.778 56.400 0.112 0.000 0.836 43 E CB 0.095 29.822 29.700 0.045 0.000 0.763 43 E HN 0.396 nan 8.360 nan 0.000 0.491 44 S N -0.082 115.768 115.700 0.249 0.000 2.561 44 S HA -0.035 4.440 4.470 0.008 0.000 0.225 44 S C 1.290 176.090 174.600 0.334 0.000 0.977 44 S CA 0.107 58.461 58.200 0.256 0.000 0.926 44 S CB -0.201 63.126 63.200 0.213 0.000 0.769 44 S HN 0.089 nan 8.310 nan 0.000 0.533 45 F N 2.802 122.811 119.950 0.098 0.000 2.802 45 F HA 0.363 4.896 4.527 0.010 0.000 0.300 45 F C 2.018 177.853 175.800 0.057 0.000 1.168 45 F CA -0.352 57.699 58.000 0.085 0.000 1.433 45 F CB -0.869 38.199 39.000 0.113 0.000 1.115 45 F HN 0.478 nan 8.300 nan 0.000 0.582 46 G N 0.058 108.989 108.800 0.218 0.000 2.527 46 G HA2 -0.332 3.632 3.960 0.008 0.000 0.268 46 G HA3 -0.332 3.632 3.960 0.008 0.000 0.268 46 G C -0.391 174.579 174.900 0.116 0.000 1.175 46 G CA -0.071 45.105 45.100 0.127 0.000 0.962 46 G HN 0.246 nan 8.290 nan 0.000 0.560 47 D N 1.011 121.460 120.400 0.082 0.000 2.401 47 D HA 0.418 5.063 4.640 0.008 0.000 0.254 47 D C 1.044 177.385 176.300 0.068 0.000 1.192 47 D CA 0.371 54.408 54.000 0.063 0.000 0.885 47 D CB 0.286 41.112 40.800 0.042 0.000 1.147 47 D HN 0.470 nan 8.370 nan 0.000 0.478 48 L N 2.688 123.946 121.223 0.058 0.000 3.439 48 L HA 0.060 4.405 4.340 0.008 0.000 0.313 48 L C 1.712 178.597 176.870 0.025 0.000 1.292 48 L CA -0.121 54.745 54.840 0.044 0.000 1.020 48 L CB 0.324 42.415 42.059 0.052 0.000 1.424 48 L HN 0.338 nan 8.230 nan 0.000 0.612 49 S N -1.619 114.095 115.700 0.024 0.000 2.428 49 S HA 0.013 4.488 4.470 0.008 0.000 0.230 49 S C 1.019 175.623 174.600 0.007 0.000 1.014 49 S CA 0.753 58.963 58.200 0.017 0.000 0.957 49 S CB -0.383 62.828 63.200 0.019 0.000 0.784 49 S HN 0.451 nan 8.310 nan 0.000 0.499 50 T N -3.062 111.494 114.554 0.003 0.000 2.887 50 T HA 0.833 5.188 4.350 0.008 0.000 0.292 50 T C 1.052 175.745 174.700 -0.012 0.000 1.087 50 T CA -0.419 61.678 62.100 -0.005 0.000 1.009 50 T CB 1.409 70.274 68.868 -0.004 0.000 1.203 50 T HN 0.094 nan 8.240 nan 0.000 0.518 51 A N 0.375 123.183 122.820 -0.020 0.000 1.902 51 A HA -0.038 4.286 4.320 0.008 0.000 0.217 51 A C 1.900 179.473 177.584 -0.019 0.000 1.181 51 A CA 2.220 54.241 52.037 -0.026 0.000 0.623 51 A CB -1.345 17.635 19.000 -0.033 0.000 0.818 51 A HN 1.012 nan 8.150 nan 0.000 0.443 52 D N -0.396 119.996 120.400 -0.015 0.000 2.117 52 D HA -0.037 4.608 4.640 0.008 0.000 0.197 52 D C 2.033 178.330 176.300 -0.005 0.000 0.987 52 D CA 1.588 55.581 54.000 -0.011 0.000 0.829 52 D CB -0.163 40.631 40.800 -0.010 0.000 0.961 52 D HN 0.349 nan 8.370 nan 0.000 0.460 53 A N -0.162 122.658 122.820 0.000 0.000 1.858 53 A HA -0.125 4.200 4.320 0.008 0.000 0.216 53 A C 2.494 180.087 177.584 0.015 0.000 1.190 53 A CA 1.777 53.820 52.037 0.010 0.000 0.617 53 A CB -0.936 18.073 19.000 0.015 0.000 0.827 53 A HN 0.207 nan 8.150 nan 0.000 0.443 54 V N -0.116 119.803 119.914 0.008 0.000 2.343 54 V HA -0.251 3.874 4.120 0.008 0.000 0.247 54 V C 2.420 178.517 176.094 0.006 0.000 1.051 54 V CA 1.913 64.218 62.300 0.008 0.000 1.036 54 V CB -0.694 31.121 31.823 -0.014 0.000 0.654 54 V HN 0.506 nan 8.190 nan 0.000 0.451 55 M N -0.074 119.523 119.600 -0.005 0.000 2.595 55 M HA 0.087 4.572 4.480 0.008 0.000 0.248 55 M C 0.705 177.003 176.300 -0.005 0.000 1.119 55 M CA 0.893 56.188 55.300 -0.008 0.000 1.079 55 M CB -1.306 31.283 32.600 -0.018 0.000 1.472 55 M HN 0.411 nan 8.290 nan 0.000 0.501 56 N N 0.646 119.347 118.700 0.000 0.000 2.416 56 N HA 0.077 4.821 4.740 0.008 0.000 0.267 56 N C -0.298 175.215 175.510 0.006 0.000 1.294 56 N CA -0.152 52.898 53.050 -0.000 0.000 0.891 56 N CB 0.488 38.973 38.487 -0.003 0.000 1.238 56 N HN 0.078 nan 8.380 nan 0.000 0.508 57 N N 1.085 119.794 118.700 0.014 0.000 2.469 57 N HA 0.255 5.000 4.740 0.008 0.000 0.253 57 N C -2.086 173.431 175.510 0.011 0.000 0.970 57 N CA -2.019 51.044 53.050 0.022 0.000 0.940 57 N CB 1.762 40.281 38.487 0.054 0.000 1.128 57 N HN -0.065 nan 8.380 nan 0.000 0.503 58 P HA -0.064 nan 4.420 nan 0.000 0.218 58 P C 1.075 178.343 177.300 -0.053 0.000 1.149 58 P CA 1.119 64.204 63.100 -0.026 0.000 0.817 58 P CB 0.533 32.212 31.700 -0.034 0.000 0.785 59 K N -0.306 120.020 120.400 -0.123 0.000 2.103 59 K HA -0.058 4.266 4.320 0.008 0.000 0.204 59 K C 1.794 178.321 176.600 -0.122 0.000 1.052 59 K CA 0.844 56.943 56.287 -0.313 0.000 0.945 59 K CB -0.383 31.686 32.500 -0.718 0.000 0.722 59 K HN -0.087 nan 8.250 nan 0.000 0.443 60 V N 1.948 121.929 119.914 0.112 0.000 2.343 60 V HA -0.263 3.862 4.120 0.008 0.000 0.247 60 V C 2.026 178.213 176.094 0.156 0.000 1.051 60 V CA 1.730 64.183 62.300 0.255 0.000 1.036 60 V CB -0.347 31.571 31.823 0.157 0.000 0.654 60 V HN 0.330 nan 8.190 nan 0.000 0.451 61 K N 0.532 120.977 120.400 0.076 0.000 2.002 61 K HA -0.110 4.214 4.320 0.008 0.000 0.209 61 K C 2.375 179.010 176.600 0.059 0.000 1.048 61 K CA 1.513 57.828 56.287 0.048 0.000 0.930 61 K CB -0.514 31.997 32.500 0.018 0.000 0.714 61 K HN 0.444 nan 8.250 nan 0.000 0.438 62 A N 1.381 124.235 122.820 0.056 0.000 1.908 62 A HA -0.246 4.079 4.320 0.008 0.000 0.218 62 A C 2.035 179.702 177.584 0.139 0.000 1.181 62 A CA 2.013 54.090 52.037 0.067 0.000 0.627 62 A CB -0.790 18.227 19.000 0.029 0.000 0.818 62 A HN 0.404 nan 8.150 nan 0.000 0.445 63 H N -0.662 118.478 119.070 0.117 0.000 2.428 63 H HA 0.080 4.641 4.556 0.007 0.000 0.296 63 H C 2.140 177.576 175.328 0.181 0.000 1.062 63 H CA 1.497 57.673 56.048 0.214 0.000 1.350 63 H CB -0.503 29.521 29.762 0.435 0.000 1.403 63 H HN 0.335 nan 8.280 nan 0.000 0.533 64 G N -0.736 108.105 108.800 0.069 0.000 2.418 64 G HA2 -0.311 3.653 3.960 0.008 0.000 0.217 64 G HA3 -0.311 3.653 3.960 0.008 0.000 0.217 64 G C 1.989 176.892 174.900 0.005 0.000 1.158 64 G CA 1.012 46.114 45.100 0.005 0.000 0.771 64 G HN 0.504 nan 8.290 nan 0.000 0.545 65 S N 0.638 116.352 115.700 0.023 0.000 2.365 65 S HA -0.164 4.311 4.470 0.008 0.000 0.225 65 S C 2.326 176.957 174.600 0.053 0.000 1.039 65 S CA 1.995 60.214 58.200 0.033 0.000 1.033 65 S CB -0.325 62.895 63.200 0.033 0.000 0.887 65 S HN 0.469 nan 8.310 nan 0.000 0.447 66 K N 0.253 120.675 120.400 0.035 0.000 2.147 66 K HA -0.006 4.319 4.320 0.008 0.000 0.205 66 K C 2.087 178.711 176.600 0.040 0.000 1.049 66 K CA 1.297 57.611 56.287 0.046 0.000 0.936 66 K CB -0.353 32.186 32.500 0.064 0.000 0.722 66 K HN 0.314 nan 8.250 nan 0.000 0.446 67 V N 1.542 121.440 119.914 -0.025 0.000 2.379 67 V HA -0.202 3.923 4.120 0.008 0.000 0.245 67 V C 2.162 178.431 176.094 0.291 0.000 1.044 67 V CA 1.207 63.548 62.300 0.067 0.000 1.036 67 V CB -0.302 31.535 31.823 0.022 0.000 0.664 67 V HN 0.203 nan 8.190 nan 0.000 0.453 68 L N 0.560 121.940 121.223 0.261 0.000 2.093 68 L HA -0.109 4.236 4.340 0.008 0.000 0.208 68 L C 2.229 179.382 176.870 0.472 0.000 1.085 68 L CA 1.801 56.867 54.840 0.378 0.000 0.755 68 L CB -0.715 41.437 42.059 0.156 0.000 0.904 68 L HN 0.299 nan 8.230 nan 0.000 0.435 69 N N -1.091 117.787 118.700 0.296 0.000 2.166 69 N HA -0.184 4.560 4.740 0.008 0.000 0.186 69 N C 2.055 177.713 175.510 0.246 0.000 1.019 69 N CA 1.409 54.623 53.050 0.272 0.000 0.856 69 N CB -0.378 38.210 38.487 0.168 0.000 0.993 69 N HN 0.384 nan 8.380 nan 0.000 0.426 70 S N -0.244 115.581 115.700 0.209 0.000 2.368 70 S HA -0.001 4.474 4.470 0.008 0.000 0.224 70 S C 1.822 176.527 174.600 0.175 0.000 1.029 70 S CA 0.659 58.949 58.200 0.150 0.000 0.988 70 S CB -0.350 62.908 63.200 0.098 0.000 0.838 70 S HN 0.251 nan 8.310 nan 0.000 0.462 71 F N 1.719 121.787 119.950 0.198 0.000 2.161 71 F HA 0.035 4.566 4.527 0.007 0.000 0.300 71 F C 2.545 178.295 175.800 -0.084 0.000 1.089 71 F CA 1.077 59.146 58.000 0.114 0.000 1.282 71 F CB -0.711 38.388 39.000 0.165 0.000 1.010 71 F HN 0.376 nan 8.300 nan 0.000 0.485 72 G N -0.587 108.338 108.800 0.207 0.000 2.402 72 G HA2 -0.226 3.739 3.960 0.008 0.000 0.216 72 G HA3 -0.226 3.739 3.960 0.008 0.000 0.216 72 G C 1.360 176.258 174.900 -0.004 0.000 1.162 72 G CA 0.989 46.093 45.100 0.007 0.000 0.777 72 G HN 0.198 nan 8.290 nan 0.000 0.539 73 D N 0.859 121.300 120.400 0.068 0.000 2.133 73 D HA -0.107 4.538 4.640 0.008 0.000 0.195 73 D C 2.630 178.950 176.300 0.033 0.000 0.997 73 D CA 1.421 55.452 54.000 0.053 0.000 0.840 73 D CB -0.692 40.083 40.800 -0.042 0.000 0.947 73 D HN 0.328 nan 8.370 nan 0.000 0.452 74 G N 0.694 109.483 108.800 -0.019 0.000 2.408 74 G HA2 -0.172 3.792 3.960 0.008 0.000 0.217 74 G HA3 -0.172 3.792 3.960 0.008 0.000 0.217 74 G C 1.814 176.699 174.900 -0.024 0.000 1.150 74 G CA 0.088 45.193 45.100 0.008 0.000 0.776 74 G HN 0.243 nan 8.290 nan 0.000 0.542 75 L N 0.039 121.189 121.223 -0.122 0.000 2.079 75 L HA -0.079 4.266 4.340 0.008 0.000 0.210 75 L C 2.078 178.927 176.870 -0.034 0.000 1.081 75 L CA 1.219 55.940 54.840 -0.198 0.000 0.752 75 L CB -0.325 41.463 42.059 -0.451 0.000 0.896 75 L HN 0.227 nan 8.230 nan 0.000 0.433 76 N N -1.652 116.988 118.700 -0.100 0.000 2.322 76 N HA -0.005 4.739 4.740 0.008 0.000 0.194 76 N C 0.019 175.130 175.510 -0.666 0.000 1.126 76 N CA 0.218 53.095 53.050 -0.288 0.000 0.845 76 N CB 0.278 38.577 38.487 -0.314 0.000 0.976 76 N HN 0.268 nan 8.380 nan 0.000 0.475 77 H N -0.432 118.597 119.070 -0.068 0.000 3.074 77 H HA 0.143 4.704 4.556 0.008 0.000 0.227 77 H C 0.768 176.053 175.328 -0.071 0.000 1.365 77 H CA -0.116 55.881 56.048 -0.084 0.000 1.078 77 H CB 0.107 29.789 29.762 -0.133 0.000 2.347 77 H HN 0.116 nan 8.280 nan 0.000 0.567 78 L N 0.718 121.941 121.223 0.000 0.000 2.187 78 L HA -0.191 4.154 4.340 0.008 0.000 0.213 78 L C 2.256 179.134 176.870 0.012 0.000 1.100 78 L CA 1.447 56.286 54.840 -0.002 0.000 0.765 78 L CB -0.083 41.956 42.059 -0.032 0.000 0.904 78 L HN 0.392 nan 8.230 nan 0.000 0.437 79 D N -0.505 119.904 120.400 0.015 0.000 2.144 79 D HA -0.221 4.424 4.640 0.008 0.000 0.199 79 D C 0.911 177.217 176.300 0.010 0.000 0.984 79 D CA 1.077 55.087 54.000 0.017 0.000 0.834 79 D CB -0.325 40.485 40.800 0.016 0.000 0.955 79 D HN 0.266 nan 8.370 nan 0.000 0.465 80 N N -0.475 118.232 118.700 0.012 0.000 2.791 80 N HA 0.192 4.936 4.740 0.008 0.000 0.265 80 N C 0.657 176.132 175.510 -0.058 0.000 1.580 80 N CA -0.211 52.823 53.050 -0.027 0.000 0.809 80 N CB 0.522 38.986 38.487 -0.039 0.000 1.178 80 N HN -0.040 nan 8.380 nan 0.000 0.499 81 L N 0.405 121.613 121.223 -0.025 0.000 2.072 81 L HA 0.014 4.359 4.340 0.008 0.000 0.205 81 L C 2.351 179.217 176.870 -0.007 0.000 1.079 81 L CA 0.813 55.659 54.840 0.011 0.000 0.752 81 L CB -0.182 41.954 42.059 0.129 0.000 0.906 81 L HN 0.423 nan 8.230 nan 0.000 0.436 82 K N 0.425 120.789 120.400 -0.060 0.000 2.020 82 K HA -0.190 4.135 4.320 0.008 0.000 0.212 82 K C 2.049 178.557 176.600 -0.153 0.000 1.050 82 K CA 1.724 57.923 56.287 -0.147 0.000 0.929 82 K CB -0.389 31.956 32.500 -0.258 0.000 0.714 82 K HN 0.388 nan 8.250 nan 0.000 0.443 83 G N -0.427 108.279 108.800 -0.156 0.000 2.408 83 G HA2 -0.187 3.778 3.960 0.008 0.000 0.217 83 G HA3 -0.187 3.778 3.960 0.008 0.000 0.217 83 G C 1.413 176.184 174.900 -0.215 0.000 1.150 83 G CA 1.160 46.163 45.100 -0.161 0.000 0.776 83 G HN 0.297 nan 8.290 nan 0.000 0.542 84 T N 0.034 114.403 114.554 -0.309 0.000 2.746 84 T HA -0.110 4.245 4.350 0.008 0.000 0.267 84 T C 1.703 176.082 174.700 -0.534 0.000 1.039 84 T CA 1.067 62.861 62.100 -0.510 0.000 1.142 84 T CB -0.301 68.133 68.868 -0.724 0.000 0.866 84 T HN 0.472 nan 8.240 nan 0.000 0.444 85 Y N 0.223 120.427 120.300 -0.160 0.000 2.485 85 Y HA 0.499 5.055 4.550 0.010 0.000 0.260 85 Y C 2.171 177.988 175.900 -0.139 0.000 1.173 85 Y CA -0.419 57.577 58.100 -0.173 0.000 1.252 85 Y CB -0.135 38.191 38.460 -0.224 0.000 1.123 85 Y HN 0.167 nan 8.280 nan 0.000 0.524 86 A N 0.837 123.642 122.820 -0.025 0.000 1.865 86 A HA -0.192 4.133 4.320 0.008 0.000 0.217 86 A C 2.302 179.880 177.584 -0.009 0.000 1.191 86 A CA 1.576 53.601 52.037 -0.020 0.000 0.623 86 A CB -0.247 18.724 19.000 -0.049 0.000 0.826 86 A HN 0.177 nan 8.150 nan 0.000 0.444 87 K N -0.454 119.934 120.400 -0.020 0.000 2.057 87 K HA -0.033 4.292 4.320 0.008 0.000 0.207 87 K C 1.983 178.593 176.600 0.017 0.000 1.049 87 K CA 1.198 57.479 56.287 -0.010 0.000 0.931 87 K CB -0.565 31.924 32.500 -0.019 0.000 0.714 87 K HN 0.536 nan 8.250 nan 0.000 0.440 88 L N 0.644 121.895 121.223 0.046 0.000 2.131 88 L HA -0.184 4.161 4.340 0.008 0.000 0.210 88 L C 2.656 179.604 176.870 0.130 0.000 1.092 88 L CA 0.827 55.740 54.840 0.123 0.000 0.759 88 L CB -0.418 41.719 42.059 0.129 0.000 0.903 88 L HN 0.160 nan 8.230 nan 0.000 0.435 89 S N -0.172 115.534 115.700 0.010 0.000 2.353 89 S HA -0.240 4.234 4.470 0.008 0.000 0.222 89 S C 1.817 176.392 174.600 -0.041 0.000 1.035 89 S CA 1.721 59.896 58.200 -0.041 0.000 1.025 89 S CB -0.093 63.088 63.200 -0.033 0.000 0.902 89 S HN 0.438 nan 8.310 nan 0.000 0.440 90 E N 0.318 120.495 120.200 -0.037 0.000 2.065 90 E HA -0.224 4.131 4.350 0.008 0.000 0.201 90 E C 2.102 178.662 176.600 -0.068 0.000 1.016 90 E CA 1.591 57.955 56.400 -0.061 0.000 0.818 90 E CB -0.389 29.286 29.700 -0.042 0.000 0.749 90 E HN 0.396 nan 8.360 nan 0.000 0.453 91 L N 0.656 121.857 121.223 -0.037 0.000 1.990 91 L HA -0.235 4.110 4.340 0.008 0.000 0.213 91 L C 1.997 178.781 176.870 -0.143 0.000 1.072 91 L CA 2.125 56.911 54.840 -0.089 0.000 0.755 91 L CB -0.500 41.505 42.059 -0.089 0.000 0.889 91 L HN 0.135 nan 8.230 nan 0.000 0.432 92 H N -2.138 116.889 119.070 -0.071 0.000 2.436 92 H HA -0.015 4.546 4.556 0.007 0.000 0.294 92 H C 2.109 177.448 175.328 0.017 0.000 1.048 92 H CA 1.667 57.713 56.048 -0.004 0.000 1.353 92 H CB -0.150 29.640 29.762 0.046 0.000 1.414 92 H HN 0.434 nan 8.280 nan 0.000 0.536 93 C N -0.335 118.965 119.300 0.000 0.000 2.587 93 C HA 0.017 4.482 4.460 0.008 0.000 0.287 93 C C 2.117 176.954 174.990 -0.256 0.000 1.374 93 C CA 0.180 59.077 59.018 -0.201 0.000 1.770 93 C CB -0.064 27.223 27.740 -0.755 0.000 2.137 93 C HN 0.557 nan 8.230 nan 0.000 0.550 94 D N 0.880 121.127 120.400 -0.254 0.000 2.183 94 D HA -0.089 4.556 4.640 0.008 0.000 0.203 94 D C 1.955 178.001 176.300 -0.422 0.000 0.969 94 D CA 1.215 55.069 54.000 -0.243 0.000 0.842 94 D CB -0.152 40.580 40.800 -0.114 0.000 0.957 94 D HN 0.510 nan 8.370 nan 0.000 0.484 95 K N -0.132 120.054 120.400 -0.357 0.000 2.240 95 K HA 0.172 4.496 4.320 0.008 0.000 0.202 95 K C 1.952 178.406 176.600 -0.245 0.000 1.053 95 K CA 0.186 56.328 56.287 -0.242 0.000 0.973 95 K CB 0.249 32.672 32.500 -0.128 0.000 0.924 95 K HN -0.047 nan 8.250 nan 0.000 0.477 96 L N -0.051 121.041 121.223 -0.219 0.000 2.463 96 L HA 0.127 4.472 4.340 0.008 0.000 0.219 96 L C -0.214 176.764 176.870 0.179 0.000 1.088 96 L CA -0.040 54.790 54.840 -0.018 0.000 0.849 96 L CB -0.120 41.882 42.059 -0.095 0.000 1.012 96 L HN 0.346 nan 8.230 nan 0.000 0.468 97 H N -0.504 118.682 119.070 0.193 0.000 2.677 97 H HA -0.105 4.456 4.556 0.007 0.000 0.321 97 H C -0.244 175.255 175.328 0.285 0.000 1.171 97 H CA 0.063 56.272 56.048 0.268 0.000 1.139 97 H CB -2.001 27.890 29.762 0.215 0.000 1.515 97 H HN 0.057 nan 8.280 nan 0.000 0.423 98 V N 1.388 121.411 119.914 0.182 0.000 2.455 98 V HA -0.005 4.120 4.120 0.008 0.000 0.273 98 V C 1.254 177.307 176.094 -0.069 0.000 1.045 98 V CA -0.229 61.991 62.300 -0.134 0.000 0.976 98 V CB 1.615 33.229 31.823 -0.347 0.000 0.993 98 V HN 0.363 nan 8.190 nan 0.000 0.475 99 D N 8.059 128.402 120.400 -0.095 0.000 2.458 99 D HA 0.046 4.691 4.640 0.008 0.000 0.243 99 D C -1.214 174.779 176.300 -0.512 0.000 1.146 99 D CA -1.270 52.573 54.000 -0.261 0.000 0.877 99 D CB 1.934 42.646 40.800 -0.147 0.000 1.176 99 D HN 0.295 nan 8.370 nan 0.000 0.461 100 P HA -0.187 nan 4.420 nan 0.000 0.220 100 P C 1.019 178.043 177.300 -0.461 0.000 1.144 100 P CA 0.911 63.617 63.100 -0.656 0.000 0.800 100 P CB 0.402 32.040 31.700 -0.103 0.000 0.772 101 E N 0.922 120.958 120.200 -0.273 0.000 2.118 101 E HA -0.187 4.168 4.350 0.008 0.000 0.195 101 E C 1.802 178.341 176.600 -0.101 0.000 0.992 101 E CA 1.367 57.690 56.400 -0.129 0.000 0.804 101 E CB -0.890 28.758 29.700 -0.087 0.000 0.741 101 E HN 0.156 nan 8.360 nan 0.000 0.458 102 N N -0.325 118.280 118.700 -0.160 0.000 2.381 102 N HA -0.127 4.618 4.740 0.008 0.000 0.182 102 N C 1.288 176.825 175.510 0.046 0.000 1.025 102 N CA 0.876 53.892 53.050 -0.057 0.000 0.888 102 N CB -0.256 38.222 38.487 -0.015 0.000 0.965 102 N HN 0.240 nan 8.380 nan 0.000 0.438 103 F N 1.515 121.473 119.950 0.013 0.000 2.186 103 F HA 0.023 4.556 4.527 0.011 0.000 0.299 103 F C 2.431 178.247 175.800 0.026 0.000 1.090 103 F CA 0.464 58.460 58.000 -0.007 0.000 1.307 103 F CB -0.798 38.169 39.000 -0.056 0.000 1.019 103 F HN -0.079 nan 8.300 nan 0.000 0.489 104 R N 0.241 120.850 120.500 0.181 0.000 2.081 104 R HA -0.089 4.256 4.340 0.008 0.000 0.235 104 R C 2.250 178.601 176.300 0.085 0.000 1.131 104 R CA 1.123 57.295 56.100 0.120 0.000 0.960 104 R CB -0.619 29.726 30.300 0.075 0.000 0.856 104 R HN 0.267 nan 8.270 nan 0.000 0.436 105 L N -0.096 121.137 121.223 0.017 0.000 2.056 105 L HA -0.152 4.193 4.340 0.008 0.000 0.207 105 L C 2.180 179.063 176.870 0.022 0.000 1.078 105 L CA 0.604 55.396 54.840 -0.080 0.000 0.749 105 L CB -0.414 41.414 42.059 -0.386 0.000 0.901 105 L HN 0.193 nan 8.230 nan 0.000 0.433 106 L N 0.317 121.594 121.223 0.090 0.000 2.141 106 L HA -0.021 4.324 4.340 0.008 0.000 0.209 106 L C 2.314 179.280 176.870 0.159 0.000 1.094 106 L CA 1.814 56.745 54.840 0.152 0.000 0.763 106 L CB -1.004 41.187 42.059 0.220 0.000 0.908 106 L HN 0.121 nan 8.230 nan 0.000 0.437 107 G N -0.722 108.195 108.800 0.196 0.000 2.421 107 G HA2 -0.293 3.672 3.960 0.008 0.000 0.216 107 G HA3 -0.293 3.672 3.960 0.008 0.000 0.216 107 G C 1.403 176.357 174.900 0.090 0.000 1.171 107 G CA 0.769 45.973 45.100 0.172 0.000 0.775 107 G HN 0.440 nan 8.290 nan 0.000 0.543 108 N N 0.177 118.940 118.700 0.104 0.000 2.331 108 N HA -0.041 4.704 4.740 0.008 0.000 0.180 108 N C 2.187 177.748 175.510 0.085 0.000 1.019 108 N CA 0.502 53.613 53.050 0.101 0.000 0.881 108 N CB -0.212 38.342 38.487 0.111 0.000 0.972 108 N HN 0.182 nan 8.380 nan 0.000 0.435 109 V N 1.120 121.088 119.914 0.091 0.000 2.427 109 V HA -0.136 3.989 4.120 0.008 0.000 0.248 109 V C 2.248 178.339 176.094 -0.006 0.000 1.051 109 V CA 0.878 63.223 62.300 0.076 0.000 1.048 109 V CB -0.380 31.517 31.823 0.124 0.000 0.666 109 V HN 0.197 nan 8.190 nan 0.000 0.456 110 L N -0.183 121.011 121.223 -0.049 0.000 2.046 110 L HA -0.105 4.240 4.340 0.008 0.000 0.208 110 L C 2.327 179.100 176.870 -0.162 0.000 1.077 110 L CA 1.874 56.629 54.840 -0.142 0.000 0.747 110 L CB -0.451 41.441 42.059 -0.278 0.000 0.896 110 L HN 0.125 nan 8.230 nan 0.000 0.432 111 V N -0.558 119.305 119.914 -0.084 0.000 2.343 111 V HA -0.262 3.862 4.120 0.008 0.000 0.247 111 V C 2.669 178.669 176.094 -0.156 0.000 1.051 111 V CA 1.745 64.010 62.300 -0.059 0.000 1.036 111 V CB -0.803 31.107 31.823 0.145 0.000 0.654 111 V HN 0.563 nan 8.190 nan 0.000 0.451 112 V N -1.021 118.856 119.914 -0.062 0.000 2.515 112 V HA -0.121 4.004 4.120 0.008 0.000 0.250 112 V C 2.166 178.184 176.094 -0.127 0.000 1.058 112 V CA 2.038 64.299 62.300 -0.065 0.000 1.064 112 V CB -0.226 31.599 31.823 0.002 0.000 0.675 112 V HN 0.293 nan 8.190 nan 0.000 0.461 113 V N 0.437 120.273 119.914 -0.130 0.000 2.427 113 V HA -0.170 3.955 4.120 0.008 0.000 0.248 113 V C 2.632 178.641 176.094 -0.142 0.000 1.051 113 V CA 2.280 64.524 62.300 -0.093 0.000 1.048 113 V CB -0.628 31.140 31.823 -0.091 0.000 0.666 113 V HN 0.526 nan 8.190 nan 0.000 0.456 114 L N 0.258 121.266 121.223 -0.358 0.000 2.046 114 L HA -0.171 4.174 4.340 0.008 0.000 0.208 114 L C 2.753 179.276 176.870 -0.578 0.000 1.077 114 L CA 1.609 56.154 54.840 -0.492 0.000 0.747 114 L CB -0.841 40.688 42.059 -0.883 0.000 0.896 114 L HN 0.357 nan 8.230 nan 0.000 0.432 115 A N -0.111 122.241 122.820 -0.780 0.000 1.902 115 A HA -0.244 4.081 4.320 0.008 0.000 0.217 115 A C 2.464 179.988 177.584 -0.100 0.000 1.181 115 A CA 1.708 53.544 52.037 -0.335 0.000 0.623 115 A CB -0.578 18.368 19.000 -0.089 0.000 0.818 115 A HN 0.312 nan 8.150 nan 0.000 0.443 116 R N -1.576 118.857 120.500 -0.113 0.000 2.081 116 R HA -0.184 4.160 4.340 0.008 0.000 0.235 116 R C 2.028 178.208 176.300 -0.201 0.000 1.131 116 R CA 1.923 57.951 56.100 -0.120 0.000 0.960 116 R CB -0.315 29.914 30.300 -0.118 0.000 0.856 116 R HN 0.712 nan 8.270 nan 0.000 0.436 117 H N -1.875 117.022 119.070 -0.289 0.000 2.436 117 H HA -0.016 4.545 4.556 0.007 0.000 0.294 117 H C 0.952 175.912 175.328 -0.613 0.000 1.048 117 H CA 1.697 57.443 56.048 -0.504 0.000 1.353 117 H CB 0.203 29.528 29.762 -0.728 0.000 1.414 117 H HN 0.172 nan 8.280 nan 0.000 0.536 118 F N -1.037 118.909 119.950 -0.006 0.000 2.704 118 F HA 0.247 4.779 4.527 0.007 0.000 0.304 118 F C 1.912 177.741 175.800 0.049 0.000 1.094 118 F CA 0.303 58.319 58.000 0.027 0.000 1.275 118 F CB 0.418 39.451 39.000 0.055 0.000 1.073 118 F HN 0.287 nan 8.300 nan 0.000 0.586 119 G N 1.288 110.180 108.800 0.153 0.000 2.629 119 G HA2 -0.448 3.517 3.960 0.008 0.000 0.313 119 G HA3 -0.448 3.517 3.960 0.008 0.000 0.313 119 G C 1.449 176.449 174.900 0.167 0.000 1.217 119 G CA 0.704 45.873 45.100 0.116 0.000 0.994 119 G HN 0.200 nan 8.290 nan 0.000 0.549 120 K N 1.326 121.800 120.400 0.124 0.000 2.152 120 K HA -0.092 4.233 4.320 0.008 0.000 0.206 120 K C 2.444 179.121 176.600 0.128 0.000 1.048 120 K CA 2.325 58.676 56.287 0.108 0.000 0.933 120 K CB -0.440 32.103 32.500 0.072 0.000 0.721 120 K HN 0.694 nan 8.250 nan 0.000 0.447 121 E N -0.813 119.488 120.200 0.169 0.000 2.153 121 E HA -0.164 4.191 4.350 0.008 0.000 0.194 121 E C 0.004 176.708 176.600 0.175 0.000 0.988 121 E CA 0.398 56.895 56.400 0.161 0.000 0.811 121 E CB -0.054 29.772 29.700 0.210 0.000 0.746 121 E HN 0.108 nan 8.360 nan 0.000 0.466 122 F N 2.579 122.572 119.950 0.071 0.000 2.661 122 F HA 0.068 4.599 4.527 0.007 0.000 0.356 122 F C 0.326 176.147 175.800 0.036 0.000 1.244 122 F CA -0.204 57.818 58.000 0.036 0.000 1.290 122 F CB -0.500 38.538 39.000 0.064 0.000 1.677 122 F HN -0.160 nan 8.300 nan 0.000 0.649 123 T N 1.549 116.035 114.554 -0.113 0.000 2.748 123 T HA 0.145 4.499 4.350 0.008 0.000 0.304 123 T C -1.411 173.173 174.700 -0.194 0.000 1.041 123 T CA -1.275 60.765 62.100 -0.101 0.000 1.033 123 T CB 0.911 69.737 68.868 -0.070 0.000 0.995 123 T HN 0.186 nan 8.240 nan 0.000 0.536 124 P HA -0.104 nan 4.420 nan 0.000 0.216 124 P C 1.125 178.350 177.300 -0.125 0.000 1.154 124 P CA 1.152 64.195 63.100 -0.096 0.000 0.865 124 P CB -0.025 31.650 31.700 -0.042 0.000 0.789 125 D N -1.221 119.112 120.400 -0.112 0.000 2.117 125 D HA -0.116 4.529 4.640 0.008 0.000 0.198 125 D C 1.841 178.056 176.300 -0.140 0.000 0.982 125 D CA 0.900 54.839 54.000 -0.101 0.000 0.828 125 D CB -0.788 39.969 40.800 -0.073 0.000 0.967 125 D HN 0.039 nan 8.370 nan 0.000 0.464 126 L N 0.969 122.068 121.223 -0.206 0.000 2.093 126 L HA -0.111 4.234 4.340 0.008 0.000 0.208 126 L C 2.249 178.934 176.870 -0.308 0.000 1.085 126 L CA 1.605 56.313 54.840 -0.220 0.000 0.755 126 L CB -0.729 41.193 42.059 -0.228 0.000 0.904 126 L HN -0.009 nan 8.230 nan 0.000 0.435 127 Q N -0.543 118.869 119.800 -0.646 0.000 2.045 127 Q HA -0.273 4.071 4.340 0.008 0.000 0.206 127 Q C 2.128 178.081 176.000 -0.078 0.000 0.991 127 Q CA 2.271 57.776 55.803 -0.498 0.000 0.851 127 Q CB -0.262 28.249 28.738 -0.379 0.000 0.911 127 Q HN 0.630 nan 8.270 nan 0.000 0.418 128 A N 0.694 123.462 122.820 -0.086 0.000 1.917 128 A HA -0.187 4.138 4.320 0.008 0.000 0.219 128 A C 2.267 179.836 177.584 -0.025 0.000 1.182 128 A CA 1.978 53.996 52.037 -0.031 0.000 0.633 128 A CB -1.004 17.971 19.000 -0.042 0.000 0.819 128 A HN 0.601 nan 8.150 nan 0.000 0.448 129 A N -1.896 120.890 122.820 -0.057 0.000 1.930 129 A HA -0.045 4.280 4.320 0.008 0.000 0.217 129 A C 2.076 179.584 177.584 -0.126 0.000 1.175 129 A CA 1.412 53.383 52.037 -0.110 0.000 0.627 129 A CB -0.732 18.170 19.000 -0.163 0.000 0.815 129 A HN 0.589 nan 8.150 nan 0.000 0.443 130 Y N 0.201 120.477 120.300 -0.040 0.000 2.352 130 Y HA -0.185 4.370 4.550 0.008 0.000 0.292 130 Y C 2.776 178.707 175.900 0.052 0.000 1.136 130 Y CA 1.485 59.606 58.100 0.035 0.000 1.227 130 Y CB 0.083 38.642 38.460 0.164 0.000 0.991 130 Y HN 0.312 nan 8.280 nan 0.000 0.545 131 Q N 0.514 120.416 119.800 0.170 0.000 2.124 131 Q HA -0.189 4.156 4.340 0.008 0.000 0.202 131 Q C 1.993 178.038 176.000 0.074 0.000 0.977 131 Q CA 1.356 57.231 55.803 0.120 0.000 0.850 131 Q CB -0.314 28.476 28.738 0.087 0.000 0.901 131 Q HN 0.492 nan 8.270 nan 0.000 0.429 132 K N -0.007 120.409 120.400 0.027 0.000 2.032 132 K HA -0.103 4.222 4.320 0.008 0.000 0.209 132 K C 2.229 178.832 176.600 0.006 0.000 1.048 132 K CA 1.318 57.607 56.287 0.003 0.000 0.927 132 K CB -0.113 32.364 32.500 -0.040 0.000 0.712 132 K HN -0.019 nan 8.250 nan 0.000 0.441 133 V N 1.249 121.150 119.914 -0.021 0.000 2.261 133 V HA -0.230 3.895 4.120 0.008 0.000 0.246 133 V C 2.363 178.516 176.094 0.099 0.000 1.047 133 V CA 1.975 64.269 62.300 -0.011 0.000 1.015 133 V CB -0.462 31.289 31.823 -0.120 0.000 0.642 133 V HN 0.278 nan 8.190 nan 0.000 0.446 134 V N -0.711 119.299 119.914 0.160 0.000 2.515 134 V HA -0.106 4.019 4.120 0.008 0.000 0.250 134 V C 2.433 178.618 176.094 0.152 0.000 1.058 134 V CA 1.849 64.288 62.300 0.232 0.000 1.064 134 V CB -1.294 30.664 31.823 0.225 0.000 0.675 134 V HN 0.381 nan 8.190 nan 0.000 0.461 135 A N 1.267 124.152 122.820 0.108 0.000 1.933 135 A HA 0.088 4.413 4.320 0.008 0.000 0.218 135 A C 2.354 179.975 177.584 0.062 0.000 1.175 135 A CA 1.871 53.958 52.037 0.084 0.000 0.628 135 A CB -1.363 17.680 19.000 0.071 0.000 0.814 135 A HN 0.703 nan 8.150 nan 0.000 0.444 136 G N -0.679 108.152 108.800 0.052 0.000 2.394 136 G HA2 -0.016 3.949 3.960 0.008 0.000 0.215 136 G HA3 -0.016 3.949 3.960 0.008 0.000 0.215 136 G C 1.479 176.378 174.900 -0.001 0.000 1.165 136 G CA 1.081 46.203 45.100 0.036 0.000 0.784 136 G HN 0.291 nan 8.290 nan 0.000 0.535 137 V N 1.757 121.648 119.914 -0.038 0.000 2.295 137 V HA -0.153 3.972 4.120 0.008 0.000 0.246 137 V C 3.339 179.203 176.094 -0.383 0.000 1.049 137 V CA 2.062 64.179 62.300 -0.305 0.000 1.024 137 V CB -0.986 30.614 31.823 -0.372 0.000 0.648 137 V HN 0.457 nan 8.190 nan 0.000 0.447 138 A N 0.453 123.190 122.820 -0.139 0.000 1.883 138 A HA -0.313 4.012 4.320 0.008 0.000 0.217 138 A C 2.086 179.695 177.584 0.042 0.000 1.186 138 A CA 2.518 54.543 52.037 -0.020 0.000 0.624 138 A CB -0.902 18.182 19.000 0.140 0.000 0.822 138 A HN 0.608 nan 8.150 nan 0.000 0.444 139 N N -0.176 118.554 118.700 0.051 0.000 2.244 139 N HA -0.024 4.721 4.740 0.008 0.000 0.183 139 N C 1.664 177.218 175.510 0.073 0.000 1.016 139 N CA 1.583 54.691 53.050 0.097 0.000 0.866 139 N CB -0.301 38.243 38.487 0.095 0.000 0.980 139 N HN 0.368 nan 8.380 nan 0.000 0.430 140 A N 0.093 122.907 122.820 -0.010 0.000 1.930 140 A HA -0.015 4.310 4.320 0.008 0.000 0.217 140 A C 2.164 179.711 177.584 -0.061 0.000 1.175 140 A CA 0.827 52.859 52.037 -0.008 0.000 0.627 140 A CB -0.622 18.424 19.000 0.077 0.000 0.815 140 A HN 0.362 nan 8.150 nan 0.000 0.443 141 L N -1.074 119.984 121.223 -0.276 0.000 2.313 141 L HA -0.034 4.311 4.340 0.008 0.000 0.214 141 L C 2.578 179.353 176.870 -0.159 0.000 1.119 141 L CA 0.743 55.303 54.840 -0.466 0.000 0.809 141 L CB -0.131 41.233 42.059 -1.158 0.000 0.933 141 L HN 0.404 nan 8.230 nan 0.000 0.449 142 A N -2.044 120.864 122.820 0.147 0.000 2.251 142 A HA -0.124 4.201 4.320 0.008 0.000 0.209 142 A C 1.963 179.665 177.584 0.198 0.000 1.187 142 A CA 0.099 52.373 52.037 0.394 0.000 0.823 142 A CB -0.836 18.451 19.000 0.479 0.000 0.846 142 A HN 0.431 nan 8.150 nan 0.000 0.486 143 H N 0.603 119.674 119.070 0.001 0.000 2.422 143 H HA -0.084 4.476 4.556 0.008 0.000 0.298 143 H C 1.593 176.842 175.328 -0.133 0.000 1.098 143 H CA 1.305 57.321 56.048 -0.054 0.000 1.315 143 H CB 0.174 29.899 29.762 -0.061 0.000 1.382 143 H HN 0.361 nan 8.280 nan 0.000 0.523 144 R N -0.097 120.251 120.500 -0.253 0.000 2.189 144 R HA -0.114 4.230 4.340 0.008 0.000 0.223 144 R C 1.531 177.647 176.300 -0.307 0.000 1.092 144 R CA 0.760 56.656 56.100 -0.341 0.000 0.989 144 R CB -0.315 29.781 30.300 -0.341 0.000 0.876 144 R HN 0.483 nan 8.270 nan 0.000 0.457 145 Y N -1.342 118.940 120.300 -0.030 0.000 2.222 145 Y HA 0.211 4.767 4.550 0.011 0.000 0.290 145 Y C 0.869 176.795 175.900 0.043 0.000 1.123 145 Y CA 0.430 58.548 58.100 0.031 0.000 1.120 145 Y CB -0.046 38.465 38.460 0.084 0.000 1.060 145 Y HN 0.068 nan 8.280 nan 0.000 0.508 146 H N 0.000 119.167 119.070 0.161 0.000 2.539 146 H HA 0.000 4.561 4.556 0.008 0.000 0.296 146 H CA 0.000 56.094 56.048 0.076 0.000 1.023 146 H CB 0.000 29.802 29.762 0.066 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496