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 2fr4_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE IPYNDGTKYN EKFKGKATLT SDKSSSTAYM ELTSEDSAVY YcVRGGYRPM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.919 176.000 -0.136 0.000 1.003 1 Q CA 0.000 55.745 55.803 -0.098 0.000 1.022 1 Q CB 0.000 28.700 28.738 -0.064 0.000 1.108 2 V N 1.285 121.019 119.914 -0.300 0.000 2.529 2 V HA 0.700 4.820 4.120 0.000 0.000 0.292 2 V C 0.639 176.601 176.094 -0.221 0.000 1.028 2 V CA 1.006 63.113 62.300 -0.322 0.000 1.074 2 V CB 0.433 31.736 31.823 -0.866 0.000 0.958 2 V HN 1.105 nan 8.190 nan 0.000 0.481 3 K N 5.379 125.753 120.400 -0.043 0.000 2.513 3 K HA 0.816 5.136 4.320 0.000 0.000 0.251 3 K C -1.305 175.319 176.600 0.041 0.000 0.939 3 K CA -0.582 55.698 56.287 -0.011 0.000 0.793 3 K CB 1.655 34.146 32.500 -0.016 0.000 1.241 3 K HN 0.619 nan 8.250 nan 0.000 0.431 4 L N 2.904 124.153 121.223 0.043 0.000 2.377 4 L HA 0.494 4.834 4.340 0.000 0.000 0.270 4 L C -0.803 176.083 176.870 0.026 0.000 0.991 4 L CA -1.044 53.819 54.840 0.039 0.000 0.851 4 L CB 1.604 43.689 42.059 0.044 0.000 1.218 4 L HN 0.661 nan 8.230 nan 0.000 0.420 5 L N 3.894 125.118 121.223 0.002 0.000 2.265 5 L HA 0.336 4.676 4.340 0.000 0.000 0.288 5 L C 0.129 177.004 176.870 0.007 0.000 1.058 5 L CA 0.200 55.043 54.840 0.006 0.000 0.809 5 L CB 0.983 43.036 42.059 -0.010 0.000 1.179 5 L HN 0.500 nan 8.230 nan 0.000 0.429 6 E N 2.192 122.411 120.200 0.033 0.000 2.242 6 E HA 0.348 4.698 4.350 0.000 0.000 0.275 6 E C -0.240 176.393 176.600 0.055 0.000 1.002 6 E CA -0.573 55.861 56.400 0.056 0.000 0.841 6 E CB 1.220 30.968 29.700 0.081 0.000 1.109 6 E HN 0.692 nan 8.360 nan 0.000 0.394 7 S N 0.876 116.619 115.700 0.072 0.000 2.580 7 S HA 0.239 4.709 4.470 0.000 0.000 0.266 7 S C 0.695 175.332 174.600 0.062 0.000 1.354 7 S CA -0.595 57.643 58.200 0.064 0.000 1.008 7 S CB 0.891 64.138 63.200 0.079 0.000 0.898 7 S HN 0.599 nan 8.310 nan 0.000 0.555 8 G N 0.649 109.478 108.800 0.048 0.000 2.611 8 G HA2 0.490 4.450 3.960 0.000 0.000 0.273 8 G HA3 0.490 4.450 3.960 0.000 0.000 0.273 8 G C -2.493 172.434 174.900 0.045 0.000 1.305 8 G CA -1.476 43.647 45.100 0.039 0.000 1.010 8 G HN 0.672 nan 8.290 nan 0.000 0.509 9 P HA 0.222 nan 4.420 nan 0.000 0.271 9 P C -0.865 176.462 177.300 0.046 0.000 1.218 9 P CA 0.050 63.175 63.100 0.041 0.000 0.780 9 P CB 1.222 32.936 31.700 0.023 0.000 0.901 10 E N 1.873 122.110 120.200 0.062 0.000 2.191 10 E HA 0.363 4.713 4.350 0.000 0.000 0.263 10 E C -0.856 175.794 176.600 0.083 0.000 0.881 10 E CA -0.878 55.561 56.400 0.065 0.000 0.757 10 E CB 1.625 31.363 29.700 0.062 0.000 1.147 10 E HN 0.274 nan 8.360 nan 0.000 0.414 11 L N 3.355 124.630 121.223 0.085 0.000 2.262 11 L HA 0.341 4.681 4.340 0.000 0.000 0.288 11 L C -0.238 176.705 176.870 0.120 0.000 1.035 11 L CA -0.885 54.033 54.840 0.130 0.000 0.820 11 L CB 1.130 43.275 42.059 0.144 0.000 1.204 11 L HN 0.276 nan 8.230 nan 0.000 0.424 12 V N 0.717 120.703 119.914 0.120 0.000 2.876 12 V HA 0.689 4.809 4.120 0.000 0.000 0.312 12 V C -0.204 175.936 176.094 0.077 0.000 1.085 12 V CA -1.135 61.215 62.300 0.083 0.000 0.945 12 V CB 2.128 33.987 31.823 0.059 0.000 1.017 12 V HN 0.462 nan 8.190 nan 0.000 0.428 13 K N 2.287 122.717 120.400 0.050 0.000 2.185 13 K HA 0.481 4.801 4.320 0.000 0.000 0.271 13 K C -2.692 173.922 176.600 0.023 0.000 1.013 13 K CA -1.953 54.352 56.287 0.030 0.000 0.943 13 K CB 1.050 33.561 32.500 0.017 0.000 0.998 13 K HN 0.505 nan 8.250 nan 0.000 0.468 14 P HA -0.055 nan 4.420 nan 0.000 0.264 14 P C 0.756 178.059 177.300 0.004 0.000 1.183 14 P CA 0.879 63.985 63.100 0.010 0.000 0.763 14 P CB 0.354 32.054 31.700 -0.001 0.000 0.807 15 G N 1.192 109.995 108.800 0.004 0.000 2.241 15 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 15 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 15 G C 0.500 175.398 174.900 -0.004 0.000 0.998 15 G CA 0.134 45.232 45.100 -0.002 0.000 0.621 15 G HN 0.858 nan 8.290 nan 0.000 0.519 16 A N -0.195 122.626 122.820 0.001 0.000 2.249 16 A HA 0.868 5.188 4.320 0.000 0.000 0.281 16 A C 0.667 178.247 177.584 -0.008 0.000 1.127 16 A CA 0.927 52.963 52.037 -0.002 0.000 0.833 16 A CB 0.747 19.750 19.000 0.005 0.000 1.140 16 A HN 1.092 nan 8.150 nan 0.000 0.502 17 S N -2.034 113.657 115.700 -0.016 0.000 2.648 17 S HA 0.676 5.147 4.470 0.000 0.000 0.305 17 S C -0.981 173.601 174.600 -0.030 0.000 1.094 17 S CA -0.508 57.674 58.200 -0.030 0.000 0.983 17 S CB 1.693 64.868 63.200 -0.040 0.000 1.101 17 S HN 1.183 nan 8.310 nan 0.000 0.514 18 V N 1.414 121.299 119.914 -0.050 0.000 2.888 18 V HA 0.679 4.800 4.120 0.000 0.000 0.309 18 V C -1.527 174.521 176.094 -0.077 0.000 1.114 18 V CA -0.676 61.595 62.300 -0.048 0.000 0.940 18 V CB 2.028 33.828 31.823 -0.037 0.000 1.021 18 V HN 0.848 nan 8.190 nan 0.000 0.426 19 K N 7.027 127.398 120.400 -0.048 0.000 2.463 19 K HA 0.729 5.049 4.320 0.000 0.000 0.255 19 K C -0.644 175.970 176.600 0.023 0.000 0.942 19 K CA -0.702 55.560 56.287 -0.041 0.000 0.814 19 K CB 1.574 34.053 32.500 -0.035 0.000 1.122 19 K HN 0.861 nan 8.250 nan 0.000 0.425 20 M N 0.952 120.557 119.600 0.009 0.000 2.724 20 M HA 0.587 5.067 4.480 0.000 0.000 0.310 20 M C -0.838 175.566 176.300 0.174 0.000 1.217 20 M CA -0.612 54.739 55.300 0.085 0.000 0.894 20 M CB 2.004 34.642 32.600 0.063 0.000 1.719 20 M HN 0.527 nan 8.290 nan 0.000 0.479 21 S N 0.471 116.279 115.700 0.179 0.000 2.599 21 S HA 0.753 5.223 4.470 0.000 0.000 0.294 21 S C -1.184 173.485 174.600 0.114 0.000 1.094 21 S CA -0.781 57.441 58.200 0.036 0.000 0.931 21 S CB 1.850 64.981 63.200 -0.115 0.000 1.093 21 S HN 1.033 nan 8.310 nan 0.000 0.488 22 c N 2.495 121.097 118.600 0.004 0.000 2.547 22 c HA 0.622 5.192 4.570 0.000 0.000 0.327 22 c C -0.498 173.519 174.090 -0.122 0.000 1.076 22 c CA -0.521 55.794 56.329 -0.023 0.000 1.390 22 c CB -0.473 41.995 42.510 -0.071 0.000 1.918 22 c HN 1.075 nan 8.230 nan 0.000 0.438 23 K N 4.454 124.775 120.400 -0.131 0.000 2.285 23 K HA 0.674 4.994 4.320 0.000 0.000 0.286 23 K C 0.076 176.582 176.600 -0.155 0.000 1.072 23 K CA 0.011 56.182 56.287 -0.193 0.000 0.913 23 K CB 0.903 33.312 32.500 -0.153 0.000 1.067 23 K HN 0.838 nan 8.250 nan 0.000 0.479 24 A N 3.134 125.805 122.820 -0.249 0.000 2.306 24 A HA 0.570 4.890 4.320 0.000 0.000 0.314 24 A C -0.733 176.726 177.584 -0.209 0.000 1.164 24 A CA -0.475 51.483 52.037 -0.132 0.000 0.822 24 A CB 0.845 19.840 19.000 -0.008 0.000 1.130 24 A HN 0.827 nan 8.150 nan 0.000 0.496 25 S N 0.216 115.851 115.700 -0.108 0.000 2.570 25 S HA 0.728 5.198 4.470 0.000 0.000 0.270 25 S C 0.358 174.944 174.600 -0.024 0.000 1.149 25 S CA 0.170 58.297 58.200 -0.122 0.000 0.837 25 S CB 1.168 64.321 63.200 -0.079 0.000 1.124 25 S HN 2.608 nan 8.310 nan 0.000 0.465 26 G N 0.075 108.855 108.800 -0.032 0.000 2.175 26 G HA2 -0.093 3.868 3.960 0.000 0.000 0.244 26 G HA3 -0.093 3.868 3.960 0.000 0.000 0.244 26 G C -0.288 174.697 174.900 0.141 0.000 0.982 26 G CA 0.918 46.039 45.100 0.036 0.000 0.641 26 G HN 2.159 nan 8.290 nan 0.000 0.527 27 Y N -2.393 117.895 120.300 -0.021 0.000 2.725 27 Y HA 0.703 5.253 4.550 0.000 0.000 0.333 27 Y C -0.102 175.871 175.900 0.122 0.000 1.242 27 Y CA -0.860 57.255 58.100 0.025 0.000 1.059 27 Y CB 0.292 38.700 38.460 -0.085 0.000 1.306 27 Y HN 0.143 nan 8.280 nan 0.000 0.454 28 T N 3.680 118.367 114.554 0.222 0.000 2.776 28 T HA 0.076 4.426 4.350 0.000 0.000 0.292 28 T C 0.588 175.386 174.700 0.164 0.000 0.921 28 T CA -0.079 62.109 62.100 0.147 0.000 1.038 28 T CB -0.387 68.609 68.868 0.212 0.000 0.910 28 T HN 0.619 nan 8.240 nan 0.000 0.536 29 F N 4.104 123.873 119.950 -0.302 0.000 2.115 29 F HA -0.253 4.274 4.527 0.000 0.000 0.300 29 F C 2.502 178.379 175.800 0.128 0.000 1.092 29 F CA 2.305 60.184 58.000 -0.201 0.000 1.245 29 F CB -0.794 38.083 39.000 -0.205 0.000 0.995 29 F HN 0.594 nan 8.300 nan 0.000 0.481 30 T N -3.322 111.233 114.554 0.002 0.000 3.035 30 T HA -0.061 4.289 4.350 0.000 0.000 0.268 30 T C 1.930 176.588 174.700 -0.069 0.000 1.109 30 T CA 1.122 63.187 62.100 -0.058 0.000 1.119 30 T CB -0.598 68.347 68.868 0.129 0.000 0.900 30 T HN 0.239 nan 8.240 nan 0.000 0.503 31 S N 0.194 115.877 115.700 -0.028 0.000 2.562 31 S HA 0.245 4.715 4.470 0.000 0.000 0.221 31 S C -0.506 173.751 174.600 -0.572 0.000 0.975 31 S CA -0.154 57.847 58.200 -0.331 0.000 0.918 31 S CB -0.227 62.803 63.200 -0.283 0.000 0.772 31 S HN 0.681 nan 8.310 nan 0.000 0.531 32 Y N 0.300 120.558 120.300 -0.069 0.000 2.457 32 Y HA 0.460 5.010 4.550 0.000 0.000 0.343 32 Y C 0.066 175.875 175.900 -0.151 0.000 0.994 32 Y CA -1.635 56.419 58.100 -0.078 0.000 1.031 32 Y CB 1.036 39.499 38.460 0.006 0.000 1.246 32 Y HN -0.103 nan 8.280 nan 0.000 0.449 33 V N 0.825 120.686 119.914 -0.089 0.000 3.237 33 V HA 0.358 4.478 4.120 0.000 0.000 0.305 33 V C -0.169 175.828 176.094 -0.161 0.000 1.096 33 V CA -0.540 61.635 62.300 -0.207 0.000 1.130 33 V CB 1.061 32.565 31.823 -0.532 0.000 1.048 33 V HN 0.820 nan 8.190 nan 0.000 0.484 34 M N 3.326 122.843 119.600 -0.139 0.000 2.190 34 M HA 0.524 5.005 4.480 0.000 0.000 0.312 34 M C -0.674 175.569 176.300 -0.095 0.000 0.990 34 M CA -0.125 55.120 55.300 -0.092 0.000 0.927 34 M CB 1.066 33.680 32.600 0.024 0.000 1.571 34 M HN 0.899 nan 8.290 nan 0.000 0.427 35 H N 2.640 121.682 119.070 -0.046 0.000 2.496 35 H HA 0.418 4.974 4.556 0.000 0.000 0.342 35 H C -1.418 173.780 175.328 -0.218 0.000 1.170 35 H CA 0.093 56.188 56.048 0.078 0.000 1.274 35 H CB 0.961 30.797 29.762 0.123 0.000 1.538 35 H HN 0.710 nan 8.280 nan 0.000 0.542 36 W N 0.603 121.964 121.300 0.101 0.000 2.819 36 W HA 0.486 5.146 4.660 0.000 0.000 0.337 36 W C -0.940 175.581 176.519 0.004 0.000 1.077 36 W CA -0.499 56.862 57.345 0.027 0.000 1.226 36 W CB 1.511 30.945 29.460 -0.044 0.000 1.419 36 W HN 0.144 nan 8.180 nan 0.000 0.502 37 V N 2.539 122.651 119.914 0.330 0.000 2.760 37 V HA 0.423 4.543 4.120 0.000 0.000 0.309 37 V C -0.547 175.763 176.094 0.359 0.000 1.077 37 V CA -1.591 60.897 62.300 0.314 0.000 0.910 37 V CB 1.894 33.914 31.823 0.328 0.000 1.008 37 V HN 0.440 nan 8.190 nan 0.000 0.424 38 K N 3.206 123.733 120.400 0.213 0.000 2.159 38 K HA 0.641 4.962 4.320 0.000 0.000 0.266 38 K C -0.841 175.820 176.600 0.103 0.000 0.975 38 K CA -0.529 55.766 56.287 0.014 0.000 0.865 38 K CB 1.496 33.998 32.500 0.003 0.000 1.087 38 K HN 0.775 nan 8.250 nan 0.000 0.446 39 Q N 4.057 123.866 119.800 0.015 0.000 2.350 39 Q HA 0.209 4.549 4.340 0.000 0.000 0.255 39 Q C -1.360 174.638 176.000 -0.004 0.000 0.951 39 Q CA -0.683 55.172 55.803 0.087 0.000 0.751 39 Q CB 1.351 30.230 28.738 0.235 0.000 1.296 39 Q HN 0.496 nan 8.270 nan 0.000 0.453 40 K N 3.360 123.768 120.400 0.014 0.000 2.258 40 K HA 0.292 4.612 4.320 0.000 0.000 0.264 40 K C -2.365 174.259 176.600 0.040 0.000 1.007 40 K CA -1.649 54.649 56.287 0.018 0.000 0.941 40 K CB 0.302 32.828 32.500 0.043 0.000 0.966 40 K HN 0.401 nan 8.250 nan 0.000 0.480 41 P HA -0.101 nan 4.420 nan 0.000 0.260 41 P C 0.480 177.812 177.300 0.053 0.000 1.172 41 P CA 0.962 64.093 63.100 0.053 0.000 0.760 41 P CB 0.210 31.948 31.700 0.065 0.000 0.773 42 G N 1.840 110.669 108.800 0.049 0.000 2.175 42 G HA2 -0.273 3.687 3.960 0.000 0.000 0.265 42 G HA3 -0.273 3.687 3.960 0.000 0.000 0.265 42 G C 0.142 175.066 174.900 0.041 0.000 0.979 42 G CA 0.086 45.211 45.100 0.043 0.000 0.663 42 G HN 0.588 nan 8.290 nan 0.000 0.533 43 Q N -0.927 118.901 119.800 0.047 0.000 2.712 43 Q HA 0.638 4.978 4.340 0.000 0.000 0.267 43 Q C 1.016 177.047 176.000 0.052 0.000 1.062 43 Q CA -0.594 55.239 55.803 0.049 0.000 0.888 43 Q CB 1.264 30.037 28.738 0.057 0.000 1.374 43 Q HN 0.326 nan 8.270 nan 0.000 0.498 44 G N -0.104 108.732 108.800 0.060 0.000 2.510 44 G HA2 0.515 4.475 3.960 0.000 0.000 0.280 44 G HA3 0.515 4.475 3.960 0.000 0.000 0.280 44 G C -0.803 174.157 174.900 0.099 0.000 1.386 44 G CA -0.629 44.510 45.100 0.064 0.000 1.047 44 G HN 0.329 nan 8.290 nan 0.000 0.527 45 L N -0.268 121.026 121.223 0.118 0.000 2.317 45 L HA 0.507 4.847 4.340 0.000 0.000 0.281 45 L C -0.116 176.889 176.870 0.223 0.000 1.024 45 L CA -0.394 54.556 54.840 0.183 0.000 0.810 45 L CB 1.950 44.124 42.059 0.193 0.000 1.240 45 L HN 0.546 nan 8.230 nan 0.000 0.427 46 E N 2.276 122.638 120.200 0.269 0.000 2.244 46 E HA 0.158 4.508 4.350 0.000 0.000 0.260 46 E C -1.671 175.141 176.600 0.354 0.000 0.884 46 E CA -0.757 55.833 56.400 0.317 0.000 0.777 46 E CB 1.379 31.275 29.700 0.327 0.000 1.197 46 E HN 0.480 nan 8.360 nan 0.000 0.416 47 W N 6.870 128.288 121.300 0.197 0.000 2.304 47 W HA 0.269 4.929 4.660 0.000 0.000 0.313 47 W C -0.175 176.441 176.519 0.162 0.000 1.323 47 W CA -0.176 57.267 57.345 0.163 0.000 1.223 47 W CB 0.525 30.076 29.460 0.150 0.000 1.237 47 W HN 0.659 nan 8.180 nan 0.000 0.535 48 I N 4.541 124.750 120.570 -0.603 0.000 2.556 48 I HA 0.357 4.527 4.170 0.000 0.000 0.251 48 I C 1.396 176.876 176.117 -1.060 0.000 1.105 48 I CA 0.887 61.684 61.300 -0.838 0.000 1.436 48 I CB -0.359 37.192 38.000 -0.748 0.000 1.139 48 I HN 0.594 nan 8.210 nan 0.000 0.438 49 G N -0.326 107.610 108.800 -1.439 0.000 2.324 49 G HA2 0.314 4.274 3.960 0.000 0.000 0.293 49 G HA3 0.314 4.274 3.960 0.000 0.000 0.293 49 G C -2.035 172.725 174.900 -0.234 0.000 1.297 49 G CA -0.498 43.898 45.100 -1.173 0.000 0.853 49 G HN 0.097 nan 8.290 nan 0.000 0.535 50 Y N -1.280 118.954 120.300 -0.110 0.000 2.609 50 Y HA 0.886 5.436 4.550 0.000 0.000 0.342 50 Y C -0.197 175.619 175.900 -0.140 0.000 1.058 50 Y CA -1.359 56.698 58.100 -0.072 0.000 1.055 50 Y CB 1.355 39.660 38.460 -0.258 0.000 1.292 50 Y HN 0.849 nan 8.280 nan 0.000 0.476 51 I N 0.640 121.335 120.570 0.209 0.000 4.442 51 I HA 0.615 4.786 4.170 0.000 0.000 0.209 51 I C -2.235 173.979 176.117 0.161 0.000 1.016 51 I CA -2.388 58.999 61.300 0.145 0.000 1.579 51 I CB 2.681 40.744 38.000 0.105 0.000 1.300 51 I HN 0.586 nan 8.210 nan 0.000 0.409 52 P HA 0.112 nan 4.420 nan 0.000 0.450 52 P C 0.310 177.584 177.300 -0.043 0.000 1.203 52 P CA -0.068 62.936 63.100 -0.161 0.000 1.744 52 P CB 0.530 31.821 31.700 -0.683 0.000 1.453 53 Y N 3.048 123.269 120.300 -0.132 0.000 2.224 53 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 53 Y C 1.107 176.983 175.900 -0.039 0.000 1.146 53 Y CA 2.358 60.408 58.100 -0.083 0.000 1.182 53 Y CB -0.312 38.081 38.460 -0.112 0.000 0.983 53 Y HN -0.034 nan 8.280 nan 0.000 0.524 54 N N -2.819 115.815 118.700 -0.109 0.000 2.143 54 N HA 0.069 4.810 4.740 0.000 0.000 0.229 54 N C -0.290 175.189 175.510 -0.052 0.000 1.294 54 N CA 0.697 53.657 53.050 -0.150 0.000 0.883 54 N CB 0.063 38.507 38.487 -0.072 0.000 1.148 54 N HN 0.214 nan 8.380 nan 0.000 0.511 55 D N -1.190 119.203 120.400 -0.013 0.000 3.028 55 D HA -0.118 4.522 4.640 0.000 0.000 0.207 55 D C 0.280 176.597 176.300 0.028 0.000 1.100 55 D CA 1.427 55.438 54.000 0.018 0.000 0.995 55 D CB -1.448 39.359 40.800 0.011 0.000 1.108 55 D HN 0.545 nan 8.370 nan 0.000 0.421 56 G N 0.835 109.656 108.800 0.035 0.000 2.406 56 G HA2 0.434 4.394 3.960 0.000 0.000 0.251 56 G HA3 0.434 4.394 3.960 0.000 0.000 0.251 56 G C 0.513 175.425 174.900 0.021 0.000 1.271 56 G CA 0.626 45.750 45.100 0.040 0.000 0.859 56 G HN 0.189 nan 8.290 nan 0.000 0.540 57 T N -1.072 113.460 114.554 -0.037 0.000 2.912 57 T HA 0.711 5.061 4.350 0.000 0.000 0.288 57 T C -0.524 173.993 174.700 -0.305 0.000 1.030 57 T CA -1.040 60.934 62.100 -0.209 0.000 1.020 57 T CB 2.452 71.193 68.868 -0.211 0.000 1.056 57 T HN 0.455 nan 8.240 nan 0.000 0.480 58 K N 1.329 121.337 120.400 -0.652 0.000 2.471 58 K HA 0.568 4.888 4.320 0.000 0.000 0.252 58 K C -2.076 174.228 176.600 -0.494 0.000 0.938 58 K CA -0.665 55.328 56.287 -0.490 0.000 0.796 58 K CB 1.161 33.239 32.500 -0.704 0.000 1.161 58 K HN 0.712 nan 8.250 nan 0.000 0.425 59 Y N 1.566 121.788 120.300 -0.130 0.000 2.487 59 Y HA 0.364 4.914 4.550 0.000 0.000 0.337 59 Y C 0.499 176.357 175.900 -0.069 0.000 1.076 59 Y CA -0.957 57.023 58.100 -0.201 0.000 1.115 59 Y CB 1.396 39.793 38.460 -0.105 0.000 1.235 59 Y HN 0.573 nan 8.280 nan 0.000 0.468 60 N N 2.047 120.706 118.700 -0.068 0.000 2.447 60 N HA -0.096 4.644 4.740 0.000 0.000 0.263 60 N C 0.977 176.633 175.510 0.244 0.000 1.226 60 N CA 0.361 53.565 53.050 0.256 0.000 0.906 60 N CB 0.957 39.639 38.487 0.325 0.000 1.060 60 N HN 0.826 nan 8.380 nan 0.000 0.468 61 E N 4.148 124.464 120.200 0.193 0.000 2.130 61 E HA -0.284 4.066 4.350 0.000 0.000 0.196 61 E C 1.554 178.166 176.600 0.021 0.000 0.998 61 E CA 2.002 58.460 56.400 0.097 0.000 0.806 61 E CB -0.073 29.675 29.700 0.080 0.000 0.738 61 E HN 0.801 nan 8.360 nan 0.000 0.459 62 K N -0.917 119.476 120.400 -0.012 0.000 2.211 62 K HA -0.155 4.166 4.320 0.000 0.000 0.204 62 K C 1.222 177.598 176.600 -0.374 0.000 1.047 62 K CA 1.629 57.787 56.287 -0.215 0.000 0.935 62 K CB -0.357 31.954 32.500 -0.315 0.000 0.728 62 K HN 0.185 nan 8.250 nan 0.000 0.452 63 F N 1.424 121.372 119.950 -0.004 0.000 2.727 63 F HA 0.268 4.795 4.527 0.000 0.000 0.302 63 F C 0.101 175.811 175.800 -0.150 0.000 1.097 63 F CA -0.439 57.541 58.000 -0.034 0.000 1.330 63 F CB 0.268 39.275 39.000 0.012 0.000 1.084 63 F HN -0.247 nan 8.300 nan 0.000 0.578 64 K N 0.705 121.051 120.400 -0.089 0.000 2.472 64 K HA 0.227 4.547 4.320 0.000 0.000 0.280 64 K C 1.271 177.753 176.600 -0.198 0.000 1.028 64 K CA 0.983 57.096 56.287 -0.290 0.000 1.045 64 K CB 0.030 32.404 32.500 -0.209 0.000 0.902 64 K HN 0.390 nan 8.250 nan 0.000 0.478 65 G N 2.679 111.341 108.800 -0.230 0.000 2.284 65 G HA2 -0.354 3.606 3.960 0.000 0.000 0.247 65 G HA3 -0.354 3.606 3.960 0.000 0.000 0.247 65 G C 1.039 175.883 174.900 -0.093 0.000 1.012 65 G CA 0.806 45.822 45.100 -0.140 0.000 0.618 65 G HN 0.590 nan 8.290 nan 0.000 0.521 66 K N 1.004 121.368 120.400 -0.059 0.000 2.190 66 K HA 0.695 5.015 4.320 0.000 0.000 0.202 66 K C 1.189 177.796 176.600 0.011 0.000 1.045 66 K CA 1.619 57.912 56.287 0.010 0.000 0.976 66 K CB 0.018 32.573 32.500 0.092 0.000 0.849 66 K HN 1.094 nan 8.250 nan 0.000 0.468 67 A N 0.270 123.105 122.820 0.025 0.000 2.330 67 A HA 0.627 4.947 4.320 0.000 0.000 0.327 67 A C -1.090 176.491 177.584 -0.005 0.000 1.155 67 A CA -0.582 51.449 52.037 -0.012 0.000 0.803 67 A CB 1.344 20.348 19.000 0.006 0.000 1.208 67 A HN 0.194 nan 8.150 nan 0.000 0.477 68 T N 3.362 117.897 114.554 -0.032 0.000 2.847 68 T HA 0.500 4.850 4.350 0.000 0.000 0.291 68 T C -0.515 174.174 174.700 -0.019 0.000 0.998 68 T CA -0.171 61.949 62.100 0.033 0.000 0.967 68 T CB 0.451 69.299 68.868 -0.033 0.000 0.954 68 T HN 0.471 nan 8.240 nan 0.000 0.441 69 L N 4.235 125.491 121.223 0.054 0.000 2.295 69 L HA 0.709 5.049 4.340 0.000 0.000 0.285 69 L C 0.702 177.595 176.870 0.039 0.000 1.035 69 L CA -0.718 54.078 54.840 -0.072 0.000 0.806 69 L CB 1.256 43.220 42.059 -0.159 0.000 1.214 69 L HN 0.734 nan 8.230 nan 0.000 0.426 70 T N -0.769 113.846 114.554 0.102 0.000 2.883 70 T HA 0.782 5.132 4.350 0.000 0.000 0.296 70 T C -0.468 174.414 174.700 0.304 0.000 1.117 70 T CA -0.775 61.423 62.100 0.162 0.000 1.006 70 T CB 2.126 71.058 68.868 0.107 0.000 1.191 70 T HN 0.610 nan 8.240 nan 0.000 0.508 71 S N -0.177 115.698 115.700 0.292 0.000 2.556 71 S HA 0.694 5.165 4.470 0.000 0.000 0.271 71 S C -1.938 172.864 174.600 0.337 0.000 1.135 71 S CA -0.919 57.514 58.200 0.389 0.000 0.858 71 S CB 1.919 65.347 63.200 0.381 0.000 1.114 71 S HN 0.959 nan 8.310 nan 0.000 0.468 72 D N 0.083 120.705 120.400 0.371 0.000 2.505 72 D HA 0.416 5.056 4.640 0.000 0.000 0.250 72 D C 0.665 177.106 176.300 0.236 0.000 1.164 72 D CA -0.588 53.565 54.000 0.255 0.000 0.870 72 D CB 1.326 42.277 40.800 0.252 0.000 1.160 72 D HN 0.502 nan 8.370 nan 0.000 0.549 73 K N 1.349 121.886 120.400 0.228 0.000 2.057 73 K HA -0.129 4.191 4.320 0.000 0.000 0.207 73 K C 1.775 178.443 176.600 0.113 0.000 1.049 73 K CA 0.805 57.234 56.287 0.237 0.000 0.931 73 K CB -0.061 32.535 32.500 0.161 0.000 0.714 73 K HN 0.355 nan 8.250 nan 0.000 0.440 74 S N 1.038 116.781 115.700 0.071 0.000 2.372 74 S HA -0.170 4.300 4.470 0.000 0.000 0.227 74 S C 1.826 176.419 174.600 -0.011 0.000 1.044 74 S CA 2.183 60.401 58.200 0.031 0.000 1.050 74 S CB -0.154 63.065 63.200 0.031 0.000 0.901 74 S HN 0.446 nan 8.310 nan 0.000 0.447 75 S N -0.686 114.994 115.700 -0.034 0.000 2.539 75 S HA 0.343 4.813 4.470 0.000 0.000 0.221 75 S C 0.480 174.928 174.600 -0.254 0.000 0.987 75 S CA 0.535 58.678 58.200 -0.094 0.000 0.929 75 S CB 0.053 63.231 63.200 -0.037 0.000 0.832 75 S HN 0.393 nan 8.310 nan 0.000 0.492 76 S N 1.228 116.696 115.700 -0.386 0.000 3.550 76 S HA -0.124 4.346 4.470 0.000 0.000 0.372 76 S C -0.132 173.688 174.600 -1.299 0.000 0.966 76 S CA 0.972 58.522 58.200 -1.084 0.000 1.229 76 S CB -2.104 60.654 63.200 -0.736 0.000 0.917 76 S HN 0.775 nan 8.310 nan 0.000 0.496 77 T N 1.492 115.571 114.554 -0.792 0.000 2.848 77 T HA 0.697 5.047 4.350 0.000 0.000 0.285 77 T C 0.082 174.670 174.700 -0.187 0.000 0.995 77 T CA 0.045 61.849 62.100 -0.494 0.000 0.970 77 T CB 1.829 70.443 68.868 -0.424 0.000 0.976 77 T HN 0.556 nan 8.240 nan 0.000 0.441 78 A N 3.093 125.896 122.820 -0.029 0.000 2.312 78 A HA 0.843 5.163 4.320 0.000 0.000 0.328 78 A C -1.438 176.194 177.584 0.079 0.000 1.158 78 A CA -0.563 51.639 52.037 0.274 0.000 0.821 78 A CB 0.545 19.855 19.000 0.518 0.000 1.170 78 A HN 0.820 nan 8.150 nan 0.000 0.490 79 Y N 0.022 120.507 120.300 0.308 0.000 2.499 79 Y HA 0.651 5.201 4.550 0.000 0.000 0.347 79 Y C -0.042 175.679 175.900 -0.299 0.000 0.987 79 Y CA -0.611 57.530 58.100 0.069 0.000 1.044 79 Y CB 2.463 40.928 38.460 0.008 0.000 1.245 79 Y HN 0.695 nan 8.280 nan 0.000 0.461 80 M N 2.886 122.185 119.600 -0.502 0.000 2.151 80 M HA 0.386 4.866 4.480 0.000 0.000 0.290 80 M C -1.420 174.637 176.300 -0.405 0.000 0.965 80 M CA -0.296 54.542 55.300 -0.769 0.000 0.930 80 M CB 1.525 33.164 32.600 -1.601 0.000 1.560 80 M HN 0.852 nan 8.290 nan 0.000 0.438 81 E N 4.400 124.440 120.200 -0.265 0.000 2.232 81 E HA 0.823 5.173 4.350 0.000 0.000 0.265 81 E C -1.787 174.699 176.600 -0.189 0.000 1.001 81 E CA -0.662 55.627 56.400 -0.185 0.000 0.870 81 E CB 1.539 31.166 29.700 -0.123 0.000 1.175 81 E HN 0.784 nan 8.360 nan 0.000 0.407 82 L N 1.563 122.791 121.223 0.010 0.000 2.643 82 L HA 0.303 4.643 4.340 0.000 0.000 0.257 82 L C -0.607 176.282 176.870 0.032 0.000 0.922 82 L CA -0.697 54.160 54.840 0.029 0.000 0.909 82 L CB 2.195 44.274 42.059 0.033 0.000 1.424 82 L HN 0.743 nan 8.230 nan 0.000 0.422 83 T N -3.037 111.544 114.554 0.046 0.000 2.910 83 T HA 0.353 4.704 4.350 0.000 0.000 0.287 83 T C 1.088 175.825 174.700 0.061 0.000 1.050 83 T CA 0.043 62.168 62.100 0.041 0.000 1.011 83 T CB 1.707 70.593 68.868 0.031 0.000 1.195 83 T HN 0.647 nan 8.240 nan 0.000 0.540 84 S N 0.299 116.028 115.700 0.049 0.000 2.400 84 S HA -0.168 4.302 4.470 0.000 0.000 0.232 84 S C 1.491 176.139 174.600 0.080 0.000 1.025 84 S CA 1.080 59.316 58.200 0.061 0.000 0.993 84 S CB -0.775 62.447 63.200 0.036 0.000 0.808 84 S HN 0.748 nan 8.310 nan 0.000 0.478 85 E N 1.845 122.088 120.200 0.072 0.000 2.267 85 E HA -0.099 4.251 4.350 0.000 0.000 0.197 85 E C 1.120 177.799 176.600 0.132 0.000 0.998 85 E CA 0.962 57.412 56.400 0.084 0.000 0.830 85 E CB -0.513 29.224 29.700 0.063 0.000 0.751 85 E HN 0.679 nan 8.360 nan 0.000 0.491 86 D N 0.522 121.016 120.400 0.157 0.000 2.355 86 D HA 0.010 4.650 4.640 0.000 0.000 0.218 86 D C 0.044 176.516 176.300 0.288 0.000 1.004 86 D CA 0.187 54.339 54.000 0.254 0.000 0.880 86 D CB 0.124 41.053 40.800 0.216 0.000 0.911 86 D HN -0.102 nan 8.370 nan 0.000 0.528 87 S N 0.665 116.480 115.700 0.193 0.000 2.515 87 S HA 0.433 4.903 4.470 0.000 0.000 0.285 87 S C 0.316 174.988 174.600 0.120 0.000 1.265 87 S CA -0.224 58.084 58.200 0.179 0.000 1.079 87 S CB 0.972 64.261 63.200 0.149 0.000 0.877 87 S HN 0.362 nan 8.310 nan 0.000 0.493 88 A N 3.091 125.960 122.820 0.082 0.000 2.522 88 A HA 0.550 4.871 4.320 0.000 0.000 0.291 88 A C -1.257 176.230 177.584 -0.162 0.000 1.039 88 A CA -0.768 51.196 52.037 -0.122 0.000 0.643 88 A CB 0.486 19.260 19.000 -0.376 0.000 1.310 88 A HN 0.521 nan 8.150 nan 0.000 0.436 89 V N 0.918 120.703 119.914 -0.214 0.000 2.465 89 V HA 0.480 4.600 4.120 0.000 0.000 0.279 89 V C -0.988 174.872 176.094 -0.390 0.000 1.045 89 V CA 0.063 62.232 62.300 -0.218 0.000 0.938 89 V CB 0.701 32.397 31.823 -0.211 0.000 0.986 89 V HN 0.664 nan 8.190 nan 0.000 0.467 90 Y N 3.718 123.952 120.300 -0.110 0.000 2.352 90 Y HA 0.618 5.169 4.550 0.000 0.000 0.339 90 Y C -0.431 175.427 175.900 -0.069 0.000 0.992 90 Y CA -0.584 57.531 58.100 0.026 0.000 1.100 90 Y CB 1.536 40.081 38.460 0.142 0.000 1.192 90 Y HN 0.523 nan 8.280 nan 0.000 0.458 91 Y N 1.532 122.052 120.300 0.367 0.000 2.409 91 Y HA 0.511 5.061 4.550 0.000 0.000 0.339 91 Y C 0.172 176.034 175.900 -0.063 0.000 1.033 91 Y CA -1.414 56.812 58.100 0.211 0.000 1.094 91 Y CB 1.246 39.901 38.460 0.325 0.000 1.210 91 Y HN 0.711 nan 8.280 nan 0.000 0.456 92 c N 1.261 119.680 118.600 -0.302 0.000 2.401 92 c HA 0.923 5.493 4.570 0.000 0.000 0.365 92 c C -0.401 173.432 174.090 -0.429 0.000 1.250 92 c CA -0.984 54.821 56.329 -0.874 0.000 2.131 92 c CB -0.133 41.599 42.510 -1.298 0.000 2.445 92 c HN 0.575 nan 8.230 nan 0.000 0.550 93 V N 3.930 123.550 119.914 -0.490 0.000 2.569 93 V HA 0.485 4.605 4.120 0.000 0.000 0.301 93 V C 0.166 176.104 176.094 -0.259 0.000 1.044 93 V CA -0.541 61.453 62.300 -0.510 0.000 0.874 93 V CB 1.216 32.432 31.823 -1.012 0.000 1.002 93 V HN 1.020 nan 8.190 nan 0.000 0.424 94 R N 2.296 122.682 120.500 -0.189 0.000 2.522 94 R HA 0.432 4.772 4.340 0.000 0.000 0.284 94 R C 0.693 176.957 176.300 -0.060 0.000 1.032 94 R CA 0.666 56.692 56.100 -0.123 0.000 1.049 94 R CB 0.738 30.888 30.300 -0.250 0.000 0.956 94 R HN 0.989 nan 8.270 nan 0.000 0.422 95 G N 2.150 110.981 108.800 0.051 0.000 2.782 95 G HA2 0.432 4.392 3.960 0.000 0.000 0.201 95 G HA3 0.432 4.392 3.960 0.000 0.000 0.201 95 G C -0.367 174.609 174.900 0.127 0.000 1.374 95 G CA -0.426 44.757 45.100 0.138 0.000 1.039 95 G HN 0.715 nan 8.290 nan 0.000 0.576 96 G N -2.235 106.629 108.800 0.107 0.000 2.504 96 G HA2 0.356 4.316 3.960 0.000 0.000 0.288 96 G HA3 0.356 4.316 3.960 0.000 0.000 0.288 96 G C 0.244 175.223 174.900 0.131 0.000 1.182 96 G CA -0.277 44.913 45.100 0.151 0.000 0.894 96 G HN 0.471 nan 8.290 nan 0.000 0.521 97 Y N 0.217 120.473 120.300 -0.073 0.000 2.293 97 Y HA 0.095 4.645 4.550 0.000 0.000 0.291 97 Y C 1.375 177.126 175.900 -0.248 0.000 1.137 97 Y CA 1.040 58.900 58.100 -0.400 0.000 1.202 97 Y CB 0.314 38.573 38.460 -0.335 0.000 0.990 97 Y HN 0.150 nan 8.280 nan 0.000 0.537 98 R N 0.958 121.471 120.500 0.022 0.000 2.460 98 R HA 0.282 4.622 4.340 0.000 0.000 0.303 98 R C -2.814 173.433 176.300 -0.089 0.000 0.968 98 R CA -2.624 53.445 56.100 -0.052 0.000 0.889 98 R CB 0.548 30.852 30.300 0.006 0.000 1.123 98 R HN -0.045 nan 8.270 nan 0.000 0.455 99 P HA -0.010 nan 4.420 nan 0.000 0.258 99 P C -0.511 176.679 177.300 -0.183 0.000 1.214 99 P CA 0.711 63.645 63.100 -0.275 0.000 0.872 99 P CB 0.088 31.637 31.700 -0.251 0.000 0.890 100 M N 1.459 120.939 119.600 -0.201 0.000 2.421 100 M HA 0.478 4.958 4.480 0.000 0.000 0.287 100 M C -0.901 175.289 176.300 -0.183 0.000 1.183 100 M CA -0.720 54.442 55.300 -0.231 0.000 0.916 100 M CB 2.776 35.095 32.600 -0.467 0.000 1.701 100 M HN -0.066 nan 8.290 nan 0.000 0.470 101 D N 1.287 121.560 120.400 -0.212 0.000 3.161 101 D HA 0.135 4.775 4.640 0.000 0.000 0.287 101 D C -0.456 175.668 176.300 -0.293 0.000 1.343 101 D CA 0.935 54.757 54.000 -0.298 0.000 1.070 101 D CB -0.151 40.380 40.800 -0.447 0.000 1.188 101 D HN 0.595 nan 8.370 nan 0.000 0.409 102 Y N -0.248 119.993 120.300 -0.098 0.000 2.341 102 Y HA 0.421 4.972 4.550 0.000 0.000 0.340 102 Y C -0.510 175.369 175.900 -0.036 0.000 0.997 102 Y CA -1.006 57.083 58.100 -0.019 0.000 1.149 102 Y CB 0.859 39.252 38.460 -0.112 0.000 1.171 102 Y HN -0.032 nan 8.280 nan 0.000 0.494 103 W N 1.928 123.254 121.300 0.043 0.000 2.496 103 W HA 0.620 5.280 4.660 0.000 0.000 0.327 103 W C 0.612 177.172 176.519 0.068 0.000 1.086 103 W CA -0.843 56.502 57.345 -0.000 0.000 1.222 103 W CB 1.260 30.651 29.460 -0.115 0.000 1.304 103 W HN 0.687 nan 8.180 nan 0.000 0.547 104 G N 1.197 110.172 108.800 0.292 0.000 2.653 104 G HA2 0.177 4.137 3.960 0.000 0.000 0.265 104 G HA3 0.177 4.137 3.960 0.000 0.000 0.265 104 G C 0.309 175.418 174.900 0.349 0.000 1.237 104 G CA -0.400 44.843 45.100 0.238 0.000 0.946 104 G HN 0.554 nan 8.290 nan 0.000 0.522 105 Q N -0.560 119.376 119.800 0.226 0.000 2.291 105 Q HA 0.332 4.672 4.340 0.000 0.000 0.205 105 Q C 1.229 177.342 176.000 0.189 0.000 0.970 105 Q CA 0.685 56.614 55.803 0.211 0.000 0.876 105 Q CB -0.340 28.465 28.738 0.112 0.000 0.935 105 Q HN 1.430 nan 8.270 nan 0.000 0.455 106 G N -0.891 107.960 108.800 0.085 0.000 2.675 106 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 106 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 106 G C -0.775 174.070 174.900 -0.091 0.000 1.215 106 G CA -0.526 44.395 45.100 -0.298 0.000 0.777 106 G HN 0.040 nan 8.290 nan 0.000 0.638 107 T N 1.155 115.683 114.554 -0.044 0.000 2.809 107 T HA 0.615 4.965 4.350 0.000 0.000 0.284 107 T C 0.358 175.111 174.700 0.088 0.000 0.992 107 T CA 0.267 62.407 62.100 0.065 0.000 0.957 107 T CB 1.530 70.488 68.868 0.150 0.000 0.942 107 T HN 1.141 nan 8.240 nan 0.000 0.439 108 S N 3.040 118.776 115.700 0.061 0.000 2.499 108 S HA 0.519 4.989 4.470 0.000 0.000 0.275 108 S C -0.220 174.459 174.600 0.131 0.000 1.257 108 S CA -0.535 57.712 58.200 0.078 0.000 1.050 108 S CB 0.136 63.358 63.200 0.038 0.000 0.937 108 S HN 0.478 nan 8.310 nan 0.000 0.490 109 V N 5.298 125.330 119.914 0.197 0.000 2.448 109 V HA 0.486 4.606 4.120 0.000 0.000 0.295 109 V C -0.052 176.153 176.094 0.185 0.000 1.025 109 V CA -0.646 61.776 62.300 0.202 0.000 0.859 109 V CB 1.974 33.968 31.823 0.285 0.000 0.988 109 V HN 0.923 nan 8.190 nan 0.000 0.431 110 T N 4.229 118.881 114.554 0.164 0.000 2.809 110 T HA 0.486 4.837 4.350 0.000 0.000 0.284 110 T C -0.423 174.390 174.700 0.189 0.000 0.992 110 T CA -0.351 61.863 62.100 0.190 0.000 0.957 110 T CB 1.504 70.500 68.868 0.213 0.000 0.942 110 T HN 0.327 nan 8.240 nan 0.000 0.439 111 V N 3.527 123.542 119.914 0.168 0.000 2.333 111 V HA 0.745 4.866 4.120 0.000 0.000 0.274 111 V C 0.112 176.272 176.094 0.109 0.000 1.028 111 V CA -0.321 62.055 62.300 0.127 0.000 0.851 111 V CB 1.015 32.898 31.823 0.101 0.000 1.000 111 V HN 0.917 nan 8.190 nan 0.000 0.456 112 S N 2.884 118.639 115.700 0.092 0.000 2.537 112 S HA 0.376 4.846 4.470 0.000 0.000 0.271 112 S C 0.548 175.107 174.600 -0.068 0.000 1.148 112 S CA 0.102 58.300 58.200 -0.004 0.000 0.868 112 S CB 2.153 65.345 63.200 -0.014 0.000 1.115 112 S HN 0.858 nan 8.310 nan 0.000 0.461 113 S N 2.085 117.704 115.700 -0.135 0.000 2.577 113 S HA 0.492 4.962 4.470 0.000 0.000 0.219 113 S C 0.817 175.279 174.600 -0.231 0.000 0.962 113 S CA 0.144 58.266 58.200 -0.130 0.000 0.921 113 S CB -0.145 62.999 63.200 -0.092 0.000 0.789 113 S HN 1.139 nan 8.310 nan 0.000 0.497 114 A N 2.661 125.195 122.820 -0.477 0.000 2.445 114 A HA 0.435 4.755 4.320 0.000 0.000 0.242 114 A C 0.509 177.813 177.584 -0.467 0.000 1.075 114 A CA -0.546 51.084 52.037 -0.677 0.000 0.777 114 A CB 0.195 18.358 19.000 -1.395 0.000 1.013 114 A HN 0.671 nan 8.150 nan 0.000 0.493 115 K N 0.900 121.180 120.400 -0.200 0.000 2.123 115 K HA 0.493 4.813 4.320 0.000 0.000 0.248 115 K C -0.675 176.054 176.600 0.215 0.000 0.969 115 K CA -0.477 55.828 56.287 0.030 0.000 0.882 115 K CB 0.673 33.189 32.500 0.027 0.000 1.080 115 K HN 0.429 nan 8.250 nan 0.000 0.441 116 T N 2.257 116.984 114.554 0.288 0.000 2.831 116 T HA 0.063 4.413 4.350 0.000 0.000 0.291 116 T C -0.570 174.297 174.700 0.278 0.000 0.981 116 T CA 0.274 62.583 62.100 0.348 0.000 1.174 116 T CB 0.019 69.022 68.868 0.226 0.000 0.929 116 T HN 0.575 nan 8.240 nan 0.000 0.532 117 T N 6.475 121.238 114.554 0.348 0.000 2.928 117 T HA 0.461 4.811 4.350 0.000 0.000 0.296 117 T C -2.670 172.157 174.700 0.213 0.000 1.000 117 T CA -1.298 60.942 62.100 0.234 0.000 0.989 117 T CB 2.079 71.052 68.868 0.175 0.000 1.005 117 T HN 0.285 nan 8.240 nan 0.000 0.442 118 P HA 0.353 nan 4.420 nan 0.000 0.277 118 P C -2.747 174.544 177.300 -0.015 0.000 1.240 118 P CA -1.886 61.260 63.100 0.076 0.000 0.798 118 P CB -0.265 31.497 31.700 0.104 0.000 0.979 119 P HA 0.088 nan 4.420 nan 0.000 0.271 119 P C -0.424 176.819 177.300 -0.096 0.000 1.218 119 P CA 0.103 63.169 63.100 -0.057 0.000 0.780 119 P CB 0.337 31.929 31.700 -0.180 0.000 0.901 120 S N 0.867 116.492 115.700 -0.125 0.000 2.513 120 S HA 0.354 4.825 4.470 0.000 0.000 0.276 120 S C 0.074 174.343 174.600 -0.551 0.000 1.254 120 S CA -0.561 57.442 58.200 -0.328 0.000 1.053 120 S CB 0.512 63.516 63.200 -0.327 0.000 0.958 120 S HN 0.207 nan 8.310 nan 0.000 0.491 121 V N 4.410 123.984 119.914 -0.567 0.000 2.448 121 V HA 0.441 4.562 4.120 0.000 0.000 0.295 121 V C -1.204 174.634 176.094 -0.427 0.000 1.025 121 V CA -0.677 61.363 62.300 -0.432 0.000 0.859 121 V CB 0.692 32.375 31.823 -0.233 0.000 0.988 121 V HN 0.861 nan 8.190 nan 0.000 0.431 122 Y N 5.691 126.004 120.300 0.022 0.000 2.409 122 Y HA 0.538 5.088 4.550 0.000 0.000 0.343 122 Y C -2.233 173.695 175.900 0.048 0.000 0.973 122 Y CA -2.767 55.354 58.100 0.035 0.000 1.064 122 Y CB 2.705 41.189 38.460 0.041 0.000 1.207 122 Y HN 0.429 nan 8.280 nan 0.000 0.452 123 P HA 0.217 nan 4.420 nan 0.000 0.278 123 P C -1.031 176.363 177.300 0.157 0.000 1.238 123 P CA -0.221 62.979 63.100 0.167 0.000 0.794 123 P CB 1.586 33.378 31.700 0.154 0.000 0.955 124 L N 2.213 123.521 121.223 0.141 0.000 2.324 124 L HA 0.622 4.962 4.340 0.000 0.000 0.274 124 L C 0.298 177.196 176.870 0.047 0.000 1.012 124 L CA -0.634 54.265 54.840 0.098 0.000 0.859 124 L CB 1.292 43.412 42.059 0.102 0.000 1.224 124 L HN 0.381 nan 8.230 nan 0.000 0.429 125 A N 4.661 127.519 122.820 0.062 0.000 2.355 125 A HA 0.927 5.247 4.320 0.000 0.000 0.324 125 A C -2.444 175.187 177.584 0.078 0.000 1.117 125 A CA -1.485 50.591 52.037 0.066 0.000 0.785 125 A CB 0.790 19.910 19.000 0.199 0.000 1.254 125 A HN 0.410 nan 8.150 nan 0.000 0.453 126 P HA 0.241 nan 4.420 nan 0.000 0.266 126 P C 0.525 177.886 177.300 0.101 0.000 1.195 126 P CA 0.349 63.501 63.100 0.087 0.000 0.768 126 P CB 0.493 32.268 31.700 0.124 0.000 0.838 135 M N 3.948 123.555 119.600 0.013 0.000 2.363 135 M HA 0.543 5.024 4.480 0.000 0.000 0.343 135 M C -0.597 175.706 176.300 0.004 0.000 1.165 135 M CA -0.734 54.568 55.300 0.004 0.000 1.046 135 M CB 1.523 34.117 32.600 -0.010 0.000 1.648 135 M HN 0.477 nan 8.290 nan 0.000 0.452 136 V N 1.998 121.909 119.914 -0.005 0.000 2.417 136 V HA 0.420 4.540 4.120 0.000 0.000 0.291 136 V C 0.123 176.152 176.094 -0.109 0.000 1.024 136 V CA -0.576 61.712 62.300 -0.020 0.000 0.861 136 V CB 1.788 33.639 31.823 0.047 0.000 0.985 136 V HN 0.859 nan 8.190 nan 0.000 0.436 137 T N 6.866 121.351 114.554 -0.114 0.000 2.767 137 T HA 0.698 5.049 4.350 0.000 0.000 0.284 137 T C -0.247 174.316 174.700 -0.228 0.000 0.973 137 T CA -0.139 61.867 62.100 -0.156 0.000 0.996 137 T CB 0.617 69.440 68.868 -0.074 0.000 0.927 137 T HN 0.359 nan 8.240 nan 0.000 0.456 138 L N 1.690 122.717 121.223 -0.327 0.000 2.256 138 L HA 0.978 5.319 4.340 0.000 0.000 0.261 138 L C 0.611 177.363 176.870 -0.196 0.000 1.022 138 L CA -1.069 53.569 54.840 -0.337 0.000 0.828 138 L CB 2.127 43.855 42.059 -0.551 0.000 1.374 138 L HN 0.794 nan 8.230 nan 0.000 0.436 139 G N -0.871 107.936 108.800 0.012 0.000 2.600 139 G HA2 0.571 4.532 3.960 0.000 0.000 0.293 139 G HA3 0.571 4.532 3.960 0.000 0.000 0.293 139 G C -1.869 173.292 174.900 0.434 0.000 1.408 139 G CA -0.395 44.862 45.100 0.262 0.000 0.782 139 G HN 0.917 nan 8.290 nan 0.000 0.482 140 c N -0.750 118.099 118.600 0.415 0.000 2.888 140 c HA 0.842 5.412 4.570 0.000 0.000 0.308 140 c C -0.960 173.232 174.090 0.170 0.000 1.213 140 c CA -1.082 55.373 56.329 0.209 0.000 1.461 140 c CB 0.692 43.222 42.510 0.034 0.000 1.934 140 c HN 1.005 nan 8.230 nan 0.000 0.474 141 L N 3.911 125.230 121.223 0.159 0.000 2.272 141 L HA 0.763 5.103 4.340 0.000 0.000 0.289 141 L C -0.517 176.414 176.870 0.102 0.000 1.032 141 L CA -0.207 54.737 54.840 0.174 0.000 0.810 141 L CB 1.489 43.697 42.059 0.249 0.000 1.205 141 L HN 0.732 nan 8.230 nan 0.000 0.422 142 V N 5.778 125.752 119.914 0.101 0.000 2.293 142 V HA 0.472 4.592 4.120 0.000 0.000 0.275 142 V C -0.107 176.102 176.094 0.192 0.000 1.021 142 V CA -0.650 61.683 62.300 0.055 0.000 0.815 142 V CB 0.876 32.700 31.823 0.001 0.000 1.025 142 V HN 0.784 nan 8.190 nan 0.000 0.448 143 K N 3.115 123.596 120.400 0.135 0.000 2.316 143 K HA 0.670 4.990 4.320 0.000 0.000 0.251 143 K C 0.649 177.340 176.600 0.152 0.000 0.934 143 K CA 0.166 56.557 56.287 0.174 0.000 0.802 143 K CB 1.786 34.416 32.500 0.216 0.000 1.171 143 K HN 0.862 nan 8.250 nan 0.000 0.426 144 G N 2.806 111.666 108.800 0.100 0.000 2.171 144 G HA2 -0.256 3.704 3.960 0.000 0.000 0.238 144 G HA3 -0.256 3.704 3.960 0.000 0.000 0.238 144 G C -0.782 174.167 174.900 0.082 0.000 1.039 144 G CA 0.707 45.840 45.100 0.055 0.000 0.759 144 G HN 0.657 nan 8.290 nan 0.000 0.501 145 Y N -1.740 118.582 120.300 0.037 0.000 2.496 145 Y HA 0.873 5.423 4.550 0.000 0.000 0.331 145 Y C -0.463 175.587 175.900 0.250 0.000 1.140 145 Y CA -3.051 55.035 58.100 -0.023 0.000 1.166 145 Y CB 1.446 39.706 38.460 -0.333 0.000 1.249 145 Y HN 0.385 nan 8.280 nan 0.000 0.479 146 F N 4.011 124.080 119.950 0.197 0.000 2.615 146 F HA 0.661 5.188 4.527 0.000 0.000 0.312 146 F C -2.997 173.072 175.800 0.449 0.000 1.119 146 F CA -2.292 55.896 58.000 0.314 0.000 0.979 146 F CB 2.454 41.557 39.000 0.173 0.000 1.266 146 F HN 0.452 nan 8.300 nan 0.000 0.444 147 P HA 0.244 nan 4.420 nan 0.000 0.301 147 P C -1.017 176.229 177.300 -0.090 0.000 1.309 147 P CA -0.333 62.264 63.100 -0.838 0.000 0.782 147 P CB 1.178 32.338 31.700 -0.899 0.000 1.282 148 E N 0.247 120.257 120.200 -0.316 0.000 2.408 148 E HA 0.189 4.540 4.350 0.000 0.000 0.259 148 E C -1.724 174.820 176.600 -0.094 0.000 1.110 148 E CA -0.740 55.556 56.400 -0.175 0.000 0.929 148 E CB -0.281 29.173 29.700 -0.411 0.000 0.971 148 E HN 0.447 nan 8.360 nan 0.000 0.438 149 P HA 0.297 nan 4.420 nan 0.000 0.288 149 P C -0.862 176.434 177.300 -0.007 0.000 1.297 149 P CA -0.608 62.479 63.100 -0.021 0.000 0.864 149 P CB 1.116 32.783 31.700 -0.054 0.000 1.237 150 V N -3.242 116.591 119.914 -0.136 0.000 2.919 150 V HA 0.886 5.006 4.120 0.000 0.000 0.316 150 V C -0.272 175.736 176.094 -0.144 0.000 1.077 150 V CA -0.682 61.486 62.300 -0.219 0.000 0.977 150 V CB 1.162 32.659 31.823 -0.544 0.000 1.039 150 V HN 0.783 nan 8.190 nan 0.000 0.441 151 T N 0.070 114.546 114.554 -0.130 0.000 2.807 151 T HA 0.780 5.130 4.350 0.000 0.000 0.279 151 T C -0.673 173.949 174.700 -0.130 0.000 0.993 151 T CA -0.648 61.390 62.100 -0.103 0.000 0.970 151 T CB 1.325 70.145 68.868 -0.079 0.000 0.950 151 T HN 0.881 nan 8.240 nan 0.000 0.441 152 V N 3.878 123.720 119.914 -0.120 0.000 2.448 152 V HA 0.722 4.842 4.120 0.000 0.000 0.295 152 V C 0.612 176.613 176.094 -0.156 0.000 1.025 152 V CA -0.674 61.517 62.300 -0.182 0.000 0.859 152 V CB 1.364 33.088 31.823 -0.165 0.000 0.988 152 V HN 1.259 nan 8.190 nan 0.000 0.431 153 T N 0.212 114.629 114.554 -0.228 0.000 2.910 153 T HA 0.765 5.115 4.350 0.000 0.000 0.287 153 T C -1.319 173.203 174.700 -0.296 0.000 1.050 153 T CA -0.777 61.246 62.100 -0.128 0.000 1.011 153 T CB 1.930 70.763 68.868 -0.058 0.000 1.195 153 T HN 0.457 nan 8.240 nan 0.000 0.540 154 W N 0.409 121.689 121.300 -0.034 0.000 2.739 154 W HA 0.538 5.198 4.660 0.000 0.000 0.331 154 W C -0.269 176.238 176.519 -0.020 0.000 1.049 154 W CA -0.522 56.805 57.345 -0.029 0.000 1.234 154 W CB 0.992 30.428 29.460 -0.040 0.000 1.404 154 W HN 0.772 nan 8.180 nan 0.000 0.477 155 N N 1.892 120.716 118.700 0.206 0.000 2.705 155 N HA -0.237 4.503 4.740 0.000 0.000 0.255 155 N C 0.209 175.761 175.510 0.071 0.000 1.008 155 N CA 1.656 54.780 53.050 0.123 0.000 0.742 155 N CB -1.613 36.954 38.487 0.133 0.000 0.906 155 N HN 0.552 nan 8.380 nan 0.000 0.541 156 S N -2.613 113.106 115.700 0.032 0.000 3.533 156 S HA -0.169 4.301 4.470 0.000 0.000 0.347 156 S C 1.404 176.015 174.600 0.019 0.000 1.101 156 S CA 1.891 60.096 58.200 0.008 0.000 1.009 156 S CB -1.488 61.717 63.200 0.007 0.000 0.916 156 S HN 1.605 nan 8.310 nan 0.000 0.496 157 G N -0.856 107.969 108.800 0.041 0.000 2.217 157 G HA2 -0.330 3.630 3.960 0.000 0.000 0.246 157 G HA3 -0.330 3.630 3.960 0.000 0.000 0.246 157 G C 0.818 175.746 174.900 0.047 0.000 0.990 157 G CA 0.624 45.750 45.100 0.043 0.000 0.627 157 G HN 0.905 nan 8.290 nan 0.000 0.522 158 S N -0.761 114.971 115.700 0.052 0.000 2.442 158 S HA 0.149 4.619 4.470 0.000 0.000 0.236 158 S C 0.733 175.360 174.600 0.044 0.000 1.007 158 S CA 1.036 59.262 58.200 0.043 0.000 0.965 158 S CB 0.126 63.353 63.200 0.046 0.000 0.773 158 S HN 0.501 nan 8.310 nan 0.000 0.504 159 L N 2.007 123.272 121.223 0.071 0.000 2.294 159 L HA 0.436 4.777 4.340 0.000 0.000 0.283 159 L C 0.683 177.577 176.870 0.040 0.000 1.015 159 L CA -0.124 54.743 54.840 0.045 0.000 0.831 159 L CB 1.079 43.175 42.059 0.063 0.000 1.217 159 L HN 0.087 nan 8.230 nan 0.000 0.420 160 S N 0.132 115.826 115.700 -0.010 0.000 2.727 160 S HA 0.252 4.722 4.470 0.000 0.000 0.249 160 S C 0.649 175.202 174.600 -0.077 0.000 1.079 160 S CA -0.176 58.011 58.200 -0.022 0.000 0.912 160 S CB 0.037 63.231 63.200 -0.010 0.000 0.861 160 S HN 0.450 nan 8.310 nan 0.000 0.484 161 S N 1.397 117.047 115.700 -0.084 0.000 2.576 161 S HA 0.532 5.002 4.470 0.000 0.000 0.276 161 S C 1.213 175.713 174.600 -0.167 0.000 1.339 161 S CA 0.293 58.426 58.200 -0.112 0.000 1.039 161 S CB 0.511 63.663 63.200 -0.080 0.000 0.902 161 S HN 1.385 nan 8.310 nan 0.000 0.516 162 G N 0.731 109.406 108.800 -0.208 0.000 2.153 162 G HA2 -0.220 3.741 3.960 0.000 0.000 0.252 162 G HA3 -0.220 3.741 3.960 0.000 0.000 0.252 162 G C -0.051 174.631 174.900 -0.363 0.000 0.994 162 G CA 0.111 45.057 45.100 -0.258 0.000 0.698 162 G HN 0.670 nan 8.290 nan 0.000 0.521 163 V N 1.759 121.437 119.914 -0.393 0.000 2.472 163 V HA 0.580 4.701 4.120 0.000 0.000 0.290 163 V C -0.026 175.774 176.094 -0.490 0.000 1.037 163 V CA -0.868 61.217 62.300 -0.359 0.000 0.908 163 V CB 1.658 33.374 31.823 -0.178 0.000 0.985 163 V HN 0.356 nan 8.190 nan 0.000 0.454 164 H N 2.213 121.187 119.070 -0.161 0.000 2.800 164 H HA 0.391 4.947 4.556 0.000 0.000 0.322 164 H C -0.519 174.550 175.328 -0.431 0.000 0.979 164 H CA -0.368 55.464 56.048 -0.359 0.000 1.277 164 H CB 1.905 31.397 29.762 -0.449 0.000 1.484 164 H HN 0.536 nan 8.280 nan 0.000 0.512 165 T N 4.844 119.247 114.554 -0.252 0.000 2.771 165 T HA 0.339 4.690 4.350 0.000 0.000 0.281 165 T C 0.147 174.708 174.700 -0.232 0.000 0.982 165 T CA -0.424 61.603 62.100 -0.122 0.000 0.978 165 T CB 0.297 69.176 68.868 0.018 0.000 0.930 165 T HN 0.171 nan 8.240 nan 0.000 0.447 166 F N 3.198 123.216 119.950 0.113 0.000 2.399 166 F HA 0.453 4.980 4.527 0.000 0.000 0.328 166 F C -1.760 174.091 175.800 0.085 0.000 1.084 166 F CA -2.568 55.487 58.000 0.091 0.000 1.053 166 F CB 0.272 39.321 39.000 0.083 0.000 1.209 166 F HN 0.335 nan 8.300 nan 0.000 0.502 167 P HA 0.094 nan 4.420 nan 0.000 0.264 167 P C -0.866 176.553 177.300 0.199 0.000 1.183 167 P CA -0.144 63.062 63.100 0.176 0.000 0.763 167 P CB 0.314 32.103 31.700 0.148 0.000 0.807 168 A N 2.937 125.865 122.820 0.180 0.000 2.445 168 A HA 0.456 4.776 4.320 0.000 0.000 0.242 168 A C 0.257 177.978 177.584 0.229 0.000 1.075 168 A CA -0.069 52.102 52.037 0.224 0.000 0.777 168 A CB -0.116 19.012 19.000 0.214 0.000 1.013 168 A HN 0.487 nan 8.150 nan 0.000 0.493 169 V N 0.546 120.593 119.914 0.223 0.000 3.001 169 V HA 0.708 4.828 4.120 0.000 0.000 0.314 169 V C -0.332 175.821 176.094 0.099 0.000 1.099 169 V CA -1.083 61.317 62.300 0.167 0.000 0.989 169 V CB 1.521 33.398 31.823 0.091 0.000 1.040 169 V HN 0.762 nan 8.190 nan 0.000 0.434 170 L N 2.605 123.818 121.223 -0.017 0.000 2.331 170 L HA 0.497 4.837 4.340 0.000 0.000 0.278 170 L C 0.116 176.911 176.870 -0.124 0.000 1.106 170 L CA 0.026 54.740 54.840 -0.209 0.000 0.824 170 L CB 1.082 42.992 42.059 -0.248 0.000 1.142 170 L HN 0.749 nan 8.230 nan 0.000 0.443 171 Q N 2.232 121.944 119.800 -0.146 0.000 2.339 171 Q HA 0.131 4.471 4.340 0.000 0.000 0.268 171 Q C 0.001 175.934 176.000 -0.112 0.000 1.027 171 Q CA -0.409 55.340 55.803 -0.091 0.000 0.759 171 Q CB 1.840 30.546 28.738 -0.054 0.000 1.244 171 Q HN 0.669 nan 8.270 nan 0.000 0.464 172 S N 3.313 118.956 115.700 -0.094 0.000 3.243 172 S HA -0.225 4.245 4.470 0.000 0.000 0.333 172 S C -0.220 174.295 174.600 -0.142 0.000 0.913 172 S CA 1.221 59.362 58.200 -0.098 0.000 1.310 172 S CB -1.302 61.854 63.200 -0.072 0.000 0.894 172 S HN 0.993 nan 8.310 nan 0.000 0.498 173 D N -1.105 119.182 120.400 -0.188 0.000 3.077 173 D HA -0.197 4.443 4.640 0.000 0.000 0.217 173 D C -0.046 176.075 176.300 -0.299 0.000 1.162 173 D CA 1.691 55.540 54.000 -0.252 0.000 0.943 173 D CB -0.848 39.816 40.800 -0.226 0.000 1.122 173 D HN 0.658 nan 8.370 nan 0.000 0.413 174 L N -0.722 120.337 121.223 -0.273 0.000 2.301 174 L HA 0.620 4.960 4.340 0.000 0.000 0.264 174 L C -0.079 176.547 176.870 -0.407 0.000 1.016 174 L CA -1.178 53.513 54.840 -0.247 0.000 0.821 174 L CB 1.073 43.063 42.059 -0.115 0.000 1.346 174 L HN -0.168 nan 8.230 nan 0.000 0.429 175 Y N -0.462 119.617 120.300 -0.369 0.000 2.376 175 Y HA 0.554 5.104 4.550 0.000 0.000 0.325 175 Y C 0.216 175.831 175.900 -0.474 0.000 1.199 175 Y CA -0.322 57.453 58.100 -0.542 0.000 1.206 175 Y CB 2.067 39.922 38.460 -1.008 0.000 1.229 175 Y HN 0.384 nan 8.280 nan 0.000 0.480 176 T N 3.990 118.553 114.554 0.015 0.000 2.933 176 T HA 0.639 4.989 4.350 0.000 0.000 0.305 176 T C -1.562 173.287 174.700 0.248 0.000 1.092 176 T CA -0.747 61.449 62.100 0.159 0.000 1.008 176 T CB 1.471 70.404 68.868 0.107 0.000 1.102 176 T HN 0.612 nan 8.240 nan 0.000 0.469 177 L N 0.555 121.958 121.223 0.299 0.000 2.469 177 L HA 0.902 5.242 4.340 0.000 0.000 0.256 177 L C -1.334 175.671 176.870 0.225 0.000 1.006 177 L CA -0.417 54.582 54.840 0.265 0.000 0.832 177 L CB 2.276 44.513 42.059 0.297 0.000 1.421 177 L HN 0.651 nan 8.230 nan 0.000 0.410 178 S N 0.889 116.744 115.700 0.258 0.000 2.599 178 S HA 0.730 5.200 4.470 0.000 0.000 0.294 178 S C -1.249 173.600 174.600 0.416 0.000 1.094 178 S CA -0.507 57.860 58.200 0.279 0.000 0.931 178 S CB 1.944 65.271 63.200 0.212 0.000 1.093 178 S HN 0.679 nan 8.310 nan 0.000 0.488 179 S N 1.402 117.334 115.700 0.386 0.000 2.538 179 S HA 0.706 5.176 4.470 0.000 0.000 0.288 179 S C -0.821 174.064 174.600 0.474 0.000 1.108 179 S CA -0.595 57.869 58.200 0.440 0.000 0.971 179 S CB 0.974 64.439 63.200 0.442 0.000 1.041 179 S HN 0.785 nan 8.310 nan 0.000 0.483 180 S N 2.870 118.768 115.700 0.331 0.000 2.537 180 S HA 0.838 5.308 4.470 0.000 0.000 0.301 180 S C -0.787 173.686 174.600 -0.211 0.000 1.092 180 S CA -0.722 57.546 58.200 0.112 0.000 1.048 180 S CB 1.549 64.871 63.200 0.203 0.000 1.053 180 S HN 0.979 nan 8.310 nan 0.000 0.501 181 V N 1.905 121.494 119.914 -0.542 0.000 2.709 181 V HA 0.718 4.838 4.120 0.000 0.000 0.308 181 V C -1.031 174.791 176.094 -0.453 0.000 1.062 181 V CA -0.146 61.733 62.300 -0.703 0.000 0.901 181 V CB 2.287 33.273 31.823 -1.394 0.000 1.003 181 V HN 1.134 nan 8.190 nan 0.000 0.425 182 T N 6.196 120.563 114.554 -0.312 0.000 2.786 182 T HA 0.680 5.030 4.350 0.000 0.000 0.283 182 T C -0.579 174.014 174.700 -0.178 0.000 0.992 182 T CA -0.285 61.693 62.100 -0.204 0.000 0.954 182 T CB 1.266 70.065 68.868 -0.115 0.000 0.934 182 T HN 1.123 nan 8.240 nan 0.000 0.440 183 V N 1.564 121.391 119.914 -0.146 0.000 3.078 183 V HA 0.828 4.948 4.120 0.000 0.000 0.311 183 V C -3.125 172.953 176.094 -0.026 0.000 1.138 183 V CA -3.391 58.856 62.300 -0.088 0.000 1.007 183 V CB 1.862 33.632 31.823 -0.088 0.000 1.045 183 V HN 0.460 nan 8.190 nan 0.000 0.432 184 P HA 0.239 nan 4.420 nan 0.000 0.266 184 P C 0.817 178.156 177.300 0.065 0.000 1.195 184 P CA 0.323 63.438 63.100 0.025 0.000 0.768 184 P CB 0.831 32.544 31.700 0.021 0.000 0.838 185 S N 1.529 117.271 115.700 0.070 0.000 2.400 185 S HA -0.164 4.306 4.470 0.000 0.000 0.232 185 S C 1.797 176.452 174.600 0.092 0.000 1.025 185 S CA 1.843 60.106 58.200 0.104 0.000 0.993 185 S CB -0.862 62.385 63.200 0.077 0.000 0.808 185 S HN 0.679 nan 8.310 nan 0.000 0.478 186 S N 1.464 117.200 115.700 0.060 0.000 2.469 186 S HA -0.119 4.351 4.470 0.000 0.000 0.238 186 S C 1.789 176.422 174.600 0.056 0.000 0.998 186 S CA 1.378 59.604 58.200 0.044 0.000 0.957 186 S CB -0.869 62.349 63.200 0.029 0.000 0.764 186 S HN 0.752 nan 8.310 nan 0.000 0.514 187 T N -4.408 110.202 114.554 0.092 0.000 3.014 187 T HA 0.260 4.610 4.350 0.000 0.000 0.250 187 T C -0.196 174.621 174.700 0.196 0.000 1.060 187 T CA -0.485 61.681 62.100 0.111 0.000 1.040 187 T CB -0.249 68.675 68.868 0.094 0.000 0.971 187 T HN 0.602 nan 8.240 nan 0.000 0.497 188 W N 1.948 123.248 121.300 -0.000 0.000 3.256 188 W HA 0.520 5.180 4.660 0.000 0.000 0.324 188 W C -2.523 174.000 176.519 0.007 0.000 1.196 188 W CA -2.099 55.251 57.345 0.007 0.000 1.206 188 W CB 1.934 31.396 29.460 0.005 0.000 1.385 188 W HN -0.272 nan 8.180 nan 0.000 0.522 189 P HA -0.057 nan 4.420 nan 0.000 0.241 189 P C 1.087 178.099 177.300 -0.481 0.000 1.191 189 P CA 1.130 63.431 63.100 -1.332 0.000 0.771 189 P CB 0.339 31.256 31.700 -1.304 0.000 0.929 190 S N -0.051 115.502 115.700 -0.244 0.000 2.393 190 S HA -0.189 4.282 4.470 0.000 0.000 0.235 190 S C 1.258 175.824 174.600 -0.057 0.000 1.061 190 S CA 2.046 60.180 58.200 -0.110 0.000 1.129 190 S CB -1.260 61.912 63.200 -0.046 0.000 1.011 190 S HN 0.553 nan 8.310 nan 0.000 0.436 191 E N 1.519 121.723 120.200 0.007 0.000 2.235 191 E HA 0.562 4.913 4.350 0.000 0.000 0.265 191 E C -0.030 176.664 176.600 0.157 0.000 0.940 191 E CA -0.476 55.962 56.400 0.065 0.000 0.819 191 E CB 0.643 30.390 29.700 0.078 0.000 1.206 191 E HN 0.417 nan 8.360 nan 0.000 0.409 192 T N -1.865 112.785 114.554 0.160 0.000 2.904 192 T HA 0.569 4.919 4.350 0.000 0.000 0.290 192 T C -0.033 174.839 174.700 0.288 0.000 1.018 192 T CA -0.464 61.776 62.100 0.233 0.000 1.075 192 T CB 0.919 69.877 68.868 0.150 0.000 0.986 192 T HN 0.604 nan 8.240 nan 0.000 0.523 193 V N 2.206 122.329 119.914 0.348 0.000 2.623 193 V HA 0.592 4.713 4.120 0.000 0.000 0.304 193 V C -0.273 175.994 176.094 0.288 0.000 1.054 193 V CA -0.701 61.763 62.300 0.273 0.000 0.882 193 V CB 2.307 34.201 31.823 0.118 0.000 1.002 193 V HN 1.202 nan 8.190 nan 0.000 0.424 194 T N 3.351 118.072 114.554 0.278 0.000 2.881 194 T HA 0.385 4.735 4.350 0.000 0.000 0.290 194 T C -0.384 174.311 174.700 -0.009 0.000 1.000 194 T CA -0.442 61.740 62.100 0.137 0.000 0.978 194 T CB 1.261 70.174 68.868 0.075 0.000 0.997 194 T HN 0.975 nan 8.240 nan 0.000 0.443 195 c N 3.145 121.541 118.600 -0.340 0.000 2.350 195 c HA 0.763 5.333 4.570 0.000 0.000 0.348 195 c C -0.116 173.688 174.090 -0.477 0.000 1.260 195 c CA -1.053 54.739 56.329 -0.895 0.000 1.966 195 c CB -0.989 40.594 42.510 -1.544 0.000 2.380 195 c HN 0.905 nan 8.230 nan 0.000 0.535 196 N N 2.010 120.443 118.700 -0.444 0.000 2.446 196 N HA 0.604 5.344 4.740 0.000 0.000 0.265 196 N C -1.208 174.143 175.510 -0.264 0.000 0.975 196 N CA -0.525 52.369 53.050 -0.260 0.000 0.928 196 N CB 1.920 40.304 38.487 -0.171 0.000 1.160 196 N HN 0.636 nan 8.380 nan 0.000 0.495 197 V N 1.188 120.973 119.914 -0.216 0.000 2.409 197 V HA 0.772 4.892 4.120 0.000 0.000 0.291 197 V C -0.209 175.798 176.094 -0.145 0.000 1.020 197 V CA -0.837 61.341 62.300 -0.204 0.000 0.848 197 V CB 1.274 32.964 31.823 -0.222 0.000 0.990 197 V HN 0.789 nan 8.190 nan 0.000 0.430 198 A N 3.165 125.909 122.820 -0.126 0.000 2.317 198 A HA 0.667 4.987 4.320 0.000 0.000 0.327 198 A C -0.430 177.124 177.584 -0.050 0.000 1.178 198 A CA -0.466 51.522 52.037 -0.081 0.000 0.817 198 A CB 0.568 19.522 19.000 -0.076 0.000 1.189 198 A HN 0.995 nan 8.150 nan 0.000 0.489 199 H N 4.581 123.565 119.070 -0.143 0.000 2.675 199 H HA 0.279 4.835 4.556 0.000 0.000 0.258 199 H C -2.195 173.083 175.328 -0.083 0.000 1.271 199 H CA -1.951 54.013 56.048 -0.141 0.000 1.462 199 H CB 1.366 31.045 29.762 -0.138 0.000 1.467 199 H HN 0.400 nan 8.280 nan 0.000 0.501 200 P HA -0.138 nan 4.420 nan 0.000 0.218 200 P C 1.419 178.549 177.300 -0.283 0.000 1.148 200 P CA 1.452 64.432 63.100 -0.200 0.000 0.822 200 P CB 0.179 31.793 31.700 -0.144 0.000 0.784 201 A N 0.083 122.601 122.820 -0.504 0.000 2.019 201 A HA -0.143 4.177 4.320 0.000 0.000 0.219 201 A C 2.050 179.467 177.584 -0.278 0.000 1.164 201 A CA 2.130 53.926 52.037 -0.401 0.000 0.644 201 A CB -1.231 17.496 19.000 -0.454 0.000 0.805 201 A HN 0.374 nan 8.150 nan 0.000 0.449 202 S N -1.619 113.890 115.700 -0.318 0.000 2.593 202 S HA 0.269 4.739 4.470 0.000 0.000 0.236 202 S C 0.469 175.055 174.600 -0.023 0.000 0.991 202 S CA 0.624 58.800 58.200 -0.041 0.000 0.963 202 S CB -0.457 62.855 63.200 0.188 0.000 0.865 202 S HN 0.904 nan 8.310 nan 0.000 0.488 203 S N 0.743 116.399 115.700 -0.073 0.000 3.486 203 S HA -0.148 4.322 4.470 0.000 0.000 0.371 203 S C 0.110 174.700 174.600 -0.017 0.000 1.001 203 S CA 0.999 59.172 58.200 -0.045 0.000 1.164 203 S CB -2.553 60.629 63.200 -0.030 0.000 0.911 203 S HN 0.733 nan 8.310 nan 0.000 0.472 204 T N 1.892 116.445 114.554 -0.001 0.000 2.855 204 T HA 0.539 4.889 4.350 0.000 0.000 0.281 204 T C -0.028 174.669 174.700 -0.005 0.000 1.007 204 T CA -0.744 61.366 62.100 0.017 0.000 1.009 204 T CB 1.496 70.402 68.868 0.064 0.000 0.983 204 T HN 0.248 nan 8.240 nan 0.000 0.455 205 K N 1.858 122.245 120.400 -0.022 0.000 2.397 205 K HA 0.697 5.017 4.320 0.000 0.000 0.253 205 K C -1.351 175.218 176.600 -0.052 0.000 0.932 205 K CA -0.848 55.413 56.287 -0.043 0.000 0.795 205 K CB 2.455 34.930 32.500 -0.043 0.000 1.159 205 K HN 0.266 nan 8.250 nan 0.000 0.424 206 V N 2.655 122.522 119.914 -0.078 0.000 2.487 206 V HA 0.243 4.363 4.120 0.000 0.000 0.298 206 V C -0.830 175.202 176.094 -0.104 0.000 1.028 206 V CA -0.835 61.412 62.300 -0.088 0.000 0.860 206 V CB 1.741 33.496 31.823 -0.112 0.000 0.991 206 V HN 0.731 nan 8.190 nan 0.000 0.427 207 D N 4.232 124.585 120.400 -0.079 0.000 2.440 207 D HA 0.355 4.995 4.640 0.000 0.000 0.239 207 D C -0.490 175.775 176.300 -0.059 0.000 1.084 207 D CA -0.586 53.367 54.000 -0.078 0.000 0.843 207 D CB 2.430 43.200 40.800 -0.050 0.000 1.097 207 D HN 0.338 nan 8.370 nan 0.000 0.531 208 K N 2.440 122.793 120.400 -0.079 0.000 2.425 208 K HA 0.169 4.489 4.320 0.000 0.000 0.259 208 K C -0.513 176.094 176.600 0.013 0.000 0.978 208 K CA -0.702 55.565 56.287 -0.033 0.000 0.883 208 K CB 0.926 33.395 32.500 -0.051 0.000 1.110 208 K HN 0.075 nan 8.250 nan 0.000 0.436 209 K N 5.341 125.777 120.400 0.059 0.000 2.368 209 K HA 0.147 4.467 4.320 0.000 0.000 0.282 209 K C -0.282 176.419 176.600 0.168 0.000 1.035 209 K CA -0.449 55.910 56.287 0.120 0.000 0.973 209 K CB 0.438 33.008 32.500 0.115 0.000 0.957 209 K HN 0.554 nan 8.250 nan 0.000 0.474 210 I N 6.526 127.239 120.570 0.238 0.000 2.322 210 I HA 0.057 4.228 4.170 0.000 0.000 0.292 210 I C 0.347 176.742 176.117 0.462 0.000 1.060 210 I CA -0.375 61.094 61.300 0.282 0.000 1.309 210 I CB 0.258 38.362 38.000 0.173 0.000 1.415 210 I HN 0.333 nan 8.210 nan 0.000 0.492 211 V N 6.166 126.297 119.914 0.362 0.000 2.769 211 V HA 0.728 4.848 4.120 0.000 0.000 0.312 211 V C -2.529 173.774 176.094 0.347 0.000 1.058 211 V CA -2.153 60.336 62.300 0.315 0.000 0.952 211 V CB 1.427 33.344 31.823 0.157 0.000 1.019 211 V HN 0.488 nan 8.190 nan 0.000 0.445 212 P HA 0.379 nan 4.420 nan 0.000 0.272 212 P C -0.384 176.989 177.300 0.122 0.000 1.223 212 P CA -0.247 62.945 63.100 0.153 0.000 0.784 212 P CB 0.431 32.068 31.700 -0.105 0.000 0.923 213 R N 0.000 120.577 120.500 0.128 0.000 2.786 213 R HA 0.000 4.340 4.340 0.000 0.000 0.208 213 R CA 0.000 56.153 56.100 0.088 0.000 0.921 213 R CB 0.000 30.353 30.300 0.088 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535