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 1zlw_1_M DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFXXXXXXXX XXXXXXXAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSXALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.621 176.600 0.035 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 V N 1.465 121.386 119.914 0.012 0.000 2.717 2 V HA -0.046 4.068 4.120 -0.009 0.000 0.302 2 V C 0.107 176.226 176.094 0.042 0.000 1.097 2 V CA 1.474 63.775 62.300 0.002 0.000 1.262 2 V CB -1.069 30.620 31.823 -0.223 0.000 0.846 2 V HN 0.417 nan 8.190 nan 0.000 0.485 3 Q N 4.006 123.892 119.800 0.144 0.000 2.379 3 Q HA 0.728 5.063 4.340 -0.009 0.000 0.278 3 Q C -1.546 174.553 176.000 0.165 0.000 1.068 3 Q CA -0.814 55.060 55.803 0.120 0.000 0.816 3 Q CB 2.629 31.419 28.738 0.087 0.000 1.387 3 Q HN 0.570 nan 8.270 nan 0.000 0.413 4 L N 0.980 122.278 121.223 0.125 0.000 2.341 4 L HA 0.808 5.143 4.340 -0.009 0.000 0.267 4 L C -0.999 175.921 176.870 0.083 0.000 1.009 4 L CA -0.768 54.127 54.840 0.093 0.000 0.819 4 L CB 2.192 44.290 42.059 0.064 0.000 1.323 4 L HN 0.361 nan 8.230 nan 0.000 0.425 5 V N 0.207 120.161 119.914 0.067 0.000 3.007 5 V HA 0.599 4.714 4.120 -0.009 0.000 0.311 5 V C -1.007 175.149 176.094 0.105 0.000 1.120 5 V CA -0.794 61.559 62.300 0.089 0.000 0.980 5 V CB 2.255 34.125 31.823 0.079 0.000 1.033 5 V HN 0.683 nan 8.190 nan 0.000 0.429 6 E N 0.907 121.185 120.200 0.131 0.000 2.212 6 E HA 0.775 5.120 4.350 -0.009 0.000 0.268 6 E C -0.993 175.679 176.600 0.121 0.000 0.902 6 E CA -0.318 56.188 56.400 0.177 0.000 0.779 6 E CB 2.162 32.009 29.700 0.246 0.000 1.172 6 E HN 0.747 nan 8.360 nan 0.000 0.409 7 S N 0.364 116.125 115.700 0.101 0.000 2.638 7 S HA 0.795 5.260 4.470 -0.009 0.000 0.302 7 S C 0.657 175.262 174.600 0.009 0.000 1.096 7 S CA -0.338 57.888 58.200 0.043 0.000 0.953 7 S CB 1.765 64.976 63.200 0.019 0.000 1.107 7 S HN 0.833 nan 8.310 nan 0.000 0.503 8 G N 0.214 109.001 108.800 -0.022 0.000 2.253 8 G HA2 -0.104 3.851 3.960 -0.009 0.000 0.209 8 G HA3 -0.104 3.851 3.960 -0.009 0.000 0.209 8 G C 0.492 175.336 174.900 -0.092 0.000 0.997 8 G CA -0.260 44.801 45.100 -0.064 0.000 0.640 8 G HN 1.203 nan 8.290 nan 0.000 0.496 9 G N 0.328 109.080 108.800 -0.079 0.000 2.568 9 G HA2 0.583 4.538 3.960 -0.009 0.000 0.231 9 G HA3 0.583 4.538 3.960 -0.009 0.000 0.231 9 G C 0.672 175.527 174.900 -0.074 0.000 1.261 9 G CA 1.278 46.324 45.100 -0.089 0.000 0.855 9 G HN 1.675 nan 8.290 nan 0.000 0.576 10 G N -0.514 108.238 108.800 -0.080 0.000 2.428 10 G HA2 0.464 4.419 3.960 -0.009 0.000 0.305 10 G HA3 0.464 4.419 3.960 -0.009 0.000 0.305 10 G C -1.721 173.140 174.900 -0.064 0.000 1.260 10 G CA -0.966 44.094 45.100 -0.066 0.000 0.853 10 G HN 0.665 nan 8.290 nan 0.000 0.480 11 L N 0.531 121.714 121.223 -0.066 0.000 2.292 11 L HA 0.711 5.045 4.340 -0.009 0.000 0.284 11 L C 0.203 177.022 176.870 -0.085 0.000 1.065 11 L CA -0.395 54.404 54.840 -0.069 0.000 0.806 11 L CB 1.444 43.458 42.059 -0.075 0.000 1.175 11 L HN 0.423 nan 8.230 nan 0.000 0.431 12 V N 1.606 121.474 119.914 -0.077 0.000 3.040 12 V HA 0.542 4.657 4.120 -0.009 0.000 0.312 12 V C -0.368 175.682 176.094 -0.075 0.000 1.115 12 V CA -1.335 60.916 62.300 -0.081 0.000 0.998 12 V CB 2.123 33.906 31.823 -0.067 0.000 1.042 12 V HN 0.539 nan 8.190 nan 0.000 0.433 13 K N 1.480 121.830 120.400 -0.083 0.000 2.143 13 K HA 0.736 5.051 4.320 -0.009 0.000 0.272 13 K C 0.073 176.677 176.600 0.007 0.000 1.001 13 K CA -0.322 55.925 56.287 -0.068 0.000 0.915 13 K CB 1.721 34.125 32.500 -0.160 0.000 1.047 13 K HN 0.936 nan 8.250 nan 0.000 0.458 14 A N 1.173 124.006 122.820 0.021 0.000 2.540 14 A HA 0.372 4.687 4.320 -0.009 0.000 0.239 14 A C 1.221 178.840 177.584 0.059 0.000 1.061 14 A CA 1.042 53.102 52.037 0.039 0.000 0.758 14 A CB -0.573 18.449 19.000 0.038 0.000 0.991 14 A HN 0.955 nan 8.150 nan 0.000 0.502 15 G N 1.265 110.097 108.800 0.054 0.000 2.254 15 G HA2 -0.002 3.952 3.960 -0.009 0.000 0.225 15 G HA3 -0.002 3.952 3.960 -0.009 0.000 0.225 15 G C 1.009 175.940 174.900 0.052 0.000 1.003 15 G CA 0.422 45.555 45.100 0.056 0.000 0.622 15 G HN 1.936 nan 8.290 nan 0.000 0.507 16 G N -0.099 108.731 108.800 0.049 0.000 2.611 16 G HA2 0.569 4.523 3.960 -0.009 0.000 0.273 16 G HA3 0.569 4.523 3.960 -0.009 0.000 0.273 16 G C 0.077 174.972 174.900 -0.008 0.000 1.305 16 G CA 0.868 45.989 45.100 0.036 0.000 1.010 16 G HN 1.167 nan 8.290 nan 0.000 0.509 17 S N -1.251 114.429 115.700 -0.034 0.000 2.542 17 S HA 0.679 5.143 4.470 -0.009 0.000 0.293 17 S C -1.146 173.380 174.600 -0.124 0.000 1.089 17 S CA -0.498 57.647 58.200 -0.092 0.000 0.961 17 S CB 1.929 65.079 63.200 -0.084 0.000 1.062 17 S HN 0.640 nan 8.310 nan 0.000 0.483 18 L N 1.785 122.888 121.223 -0.200 0.000 2.465 18 L HA 0.732 5.067 4.340 -0.009 0.000 0.257 18 L C -2.104 174.600 176.870 -0.277 0.000 0.988 18 L CA -0.475 54.235 54.840 -0.217 0.000 0.827 18 L CB 1.697 43.609 42.059 -0.245 0.000 1.397 18 L HN 0.762 nan 8.230 nan 0.000 0.410 19 I N 4.103 124.537 120.570 -0.226 0.000 2.499 19 I HA 0.486 4.651 4.170 -0.009 0.000 0.288 19 I C -0.916 175.086 176.117 -0.190 0.000 1.048 19 I CA -0.260 60.906 61.300 -0.224 0.000 1.062 19 I CB 1.827 39.745 38.000 -0.137 0.000 1.238 19 I HN 0.402 nan 8.210 nan 0.000 0.426 20 L N 4.832 125.895 121.223 -0.268 0.000 2.334 20 L HA 0.760 5.095 4.340 -0.009 0.000 0.270 20 L C 0.207 177.060 176.870 -0.028 0.000 1.018 20 L CA -0.477 54.238 54.840 -0.208 0.000 0.811 20 L CB 1.851 43.637 42.059 -0.454 0.000 1.271 20 L HN 0.714 nan 8.230 nan 0.000 0.443 21 S N -0.222 115.524 115.700 0.077 0.000 2.704 21 S HA 0.761 5.226 4.470 -0.009 0.000 0.296 21 S C -1.032 173.699 174.600 0.220 0.000 1.138 21 S CA -0.791 57.430 58.200 0.036 0.000 0.875 21 S CB 2.078 65.160 63.200 -0.197 0.000 1.151 21 S HN 0.812 nan 8.310 nan 0.000 0.500 22 c N 0.544 119.213 118.600 0.115 0.000 2.891 22 c HA 0.885 5.449 4.570 -0.009 0.000 0.342 22 c C 0.097 174.254 174.090 0.111 0.000 1.126 22 c CA 0.492 56.885 56.329 0.106 0.000 1.322 22 c CB 0.596 43.080 42.510 -0.043 0.000 1.763 22 c HN 1.434 nan 8.230 nan 0.000 0.491 23 G N 2.923 111.776 108.800 0.090 0.000 2.569 23 G HA2 0.821 4.776 3.960 -0.009 0.000 0.300 23 G HA3 0.821 4.776 3.960 -0.009 0.000 0.300 23 G C -0.805 174.035 174.900 -0.100 0.000 1.269 23 G CA -0.001 45.108 45.100 0.014 0.000 0.959 23 G HN 1.821 nan 8.290 nan 0.000 0.478 24 V N -2.235 117.541 119.914 -0.230 0.000 3.126 24 V HA 0.950 5.065 4.120 -0.009 0.000 0.314 24 V C -0.156 175.849 176.094 -0.148 0.000 1.138 24 V CA -0.973 61.195 62.300 -0.220 0.000 1.034 24 V CB 1.648 33.106 31.823 -0.608 0.000 1.075 24 V HN 0.739 nan 8.190 nan 0.000 0.442 25 S N 1.447 117.134 115.700 -0.022 0.000 2.536 25 S HA 0.570 5.035 4.470 -0.009 0.000 0.287 25 S C -0.082 174.589 174.600 0.119 0.000 1.101 25 S CA -0.434 57.775 58.200 0.013 0.000 0.950 25 S CB 1.218 64.443 63.200 0.042 0.000 1.056 25 S HN 1.032 nan 8.310 nan 0.000 0.481 26 N N 0.708 119.447 118.700 0.064 0.000 2.741 26 N HA -0.193 4.542 4.740 -0.009 0.000 0.251 26 N C -0.517 175.132 175.510 0.232 0.000 1.112 26 N CA 1.722 54.837 53.050 0.108 0.000 0.750 26 N CB -1.661 36.883 38.487 0.095 0.000 1.119 26 N HN 0.700 nan 8.380 nan 0.000 0.561 27 F N -2.286 117.629 119.950 -0.057 0.000 2.741 27 F HA 0.692 5.214 4.527 -0.010 0.000 0.311 27 F C -1.135 174.628 175.800 -0.062 0.000 1.149 27 F CA -1.325 56.644 58.000 -0.050 0.000 0.930 27 F CB 1.021 39.982 39.000 -0.065 0.000 1.312 27 F HN -0.341 nan 8.300 nan 0.000 0.450 28 R N 2.985 123.450 120.500 -0.059 0.000 2.393 28 R HA 0.414 4.749 4.340 -0.009 0.000 0.310 28 R C 0.947 177.178 176.300 -0.115 0.000 0.968 28 R CA -0.440 55.546 56.100 -0.190 0.000 0.867 28 R CB 1.425 31.706 30.300 -0.032 0.000 1.124 28 R HN 1.028 nan 8.270 nan 0.000 0.450 29 I N -0.348 120.057 120.570 -0.275 0.000 2.546 29 I HA -0.184 3.981 4.170 -0.009 0.000 0.255 29 I C 1.719 177.925 176.117 0.149 0.000 1.163 29 I CA 1.378 62.634 61.300 -0.073 0.000 1.457 29 I CB -0.210 37.677 38.000 -0.187 0.000 1.092 29 I HN 0.461 nan 8.210 nan 0.000 0.434 30 S N 2.325 118.066 115.700 0.067 0.000 2.402 30 S HA -0.125 4.339 4.470 -0.009 0.000 0.233 30 S C 2.112 176.747 174.600 0.058 0.000 1.030 30 S CA 0.973 59.204 58.200 0.053 0.000 1.003 30 S CB -0.815 62.395 63.200 0.017 0.000 0.813 30 S HN 0.618 nan 8.310 nan 0.000 0.477 31 A N 0.693 123.551 122.820 0.064 0.000 2.239 31 A HA 0.230 4.544 4.320 -0.009 0.000 0.209 31 A C 0.285 177.721 177.584 -0.248 0.000 1.171 31 A CA 0.255 52.221 52.037 -0.117 0.000 0.768 31 A CB -0.414 18.449 19.000 -0.228 0.000 0.790 31 A HN 0.729 nan 8.150 nan 0.000 0.478 32 H N -1.758 117.334 119.070 0.037 0.000 2.717 32 H HA 0.402 4.953 4.556 -0.008 0.000 0.366 32 H C -0.415 174.915 175.328 0.003 0.000 1.132 32 H CA -0.492 55.569 56.048 0.021 0.000 1.180 32 H CB 1.195 30.981 29.762 0.040 0.000 1.678 32 H HN -0.004 nan 8.280 nan 0.000 0.537 33 T N 4.607 119.227 114.554 0.111 0.000 2.853 33 T HA 0.121 4.466 4.350 -0.009 0.000 0.298 33 T C 0.304 174.993 174.700 -0.018 0.000 0.978 33 T CA -0.163 61.969 62.100 0.054 0.000 1.152 33 T CB -0.029 68.865 68.868 0.043 0.000 0.914 33 T HN 0.240 nan 8.240 nan 0.000 0.539 34 M N 3.826 123.396 119.600 -0.050 0.000 2.478 34 M HA 0.441 4.916 4.480 -0.009 0.000 0.327 34 M C 0.388 176.556 176.300 -0.220 0.000 1.187 34 M CA -0.546 54.645 55.300 -0.182 0.000 1.022 34 M CB 1.210 33.708 32.600 -0.169 0.000 1.629 34 M HN 0.554 nan 8.290 nan 0.000 0.461 35 N N 0.488 118.942 118.700 -0.410 0.000 2.509 35 N HA 0.528 5.263 4.740 -0.009 0.000 0.280 35 N C -1.827 173.447 175.510 -0.394 0.000 1.306 35 N CA -0.491 52.393 53.050 -0.276 0.000 0.782 35 N CB 2.109 40.437 38.487 -0.266 0.000 1.493 35 N HN 0.550 nan 8.380 nan 0.000 0.498 36 W N 0.700 122.011 121.300 0.018 0.000 2.600 36 W HA 0.566 5.224 4.660 -0.004 0.000 0.325 36 W C -0.714 175.877 176.519 0.119 0.000 1.034 36 W CA -0.580 56.818 57.345 0.089 0.000 1.226 36 W CB 1.565 31.105 29.460 0.134 0.000 1.379 36 W HN -0.004 nan 8.180 nan 0.000 0.466 37 V N 4.411 124.603 119.914 0.463 0.000 2.735 37 V HA 0.611 4.726 4.120 -0.009 0.000 0.310 37 V C -0.211 176.146 176.094 0.438 0.000 1.061 37 V CA -1.335 61.242 62.300 0.461 0.000 0.913 37 V CB 1.870 34.054 31.823 0.603 0.000 1.005 37 V HN 0.569 nan 8.190 nan 0.000 0.428 38 R N 3.039 123.653 120.500 0.191 0.000 2.740 38 R HA 0.788 5.123 4.340 -0.009 0.000 0.282 38 R C -0.706 175.679 176.300 0.141 0.000 0.969 38 R CA -1.003 55.066 56.100 -0.053 0.000 0.918 38 R CB 2.333 32.200 30.300 -0.722 0.000 1.175 38 R HN 0.655 nan 8.270 nan 0.000 0.464 39 R N 2.190 122.809 120.500 0.199 0.000 2.229 39 R HA 0.274 4.609 4.340 -0.009 0.000 0.332 39 R C -0.208 176.133 176.300 0.069 0.000 0.989 39 R CA -0.654 55.565 56.100 0.199 0.000 0.842 39 R CB 1.327 31.829 30.300 0.336 0.000 1.119 39 R HN 0.647 nan 8.270 nan 0.000 0.456 40 V N 2.960 122.905 119.914 0.051 0.000 2.743 40 V HA 0.464 4.579 4.120 -0.009 0.000 0.301 40 V C -1.589 174.531 176.094 0.043 0.000 1.057 40 V CA -1.740 60.581 62.300 0.034 0.000 1.006 40 V CB 1.318 33.160 31.823 0.031 0.000 1.024 40 V HN 0.769 nan 8.190 nan 0.000 0.473 41 P HA -0.117 nan 4.420 nan 0.000 0.218 41 P C 1.292 178.612 177.300 0.033 0.000 1.146 41 P CA 2.052 65.175 63.100 0.038 0.000 0.820 41 P CB -0.104 31.617 31.700 0.035 0.000 0.778 42 G N -1.505 107.314 108.800 0.031 0.000 2.956 42 G HA2 0.234 4.188 3.960 -0.009 0.000 0.207 42 G HA3 0.234 4.188 3.960 -0.009 0.000 0.207 42 G C 1.201 176.116 174.900 0.026 0.000 1.162 42 G CA 0.594 45.710 45.100 0.026 0.000 0.796 42 G HN 0.488 nan 8.290 nan 0.000 0.527 43 G N -1.145 107.674 108.800 0.032 0.000 2.349 43 G HA2 -0.073 3.882 3.960 -0.009 0.000 0.213 43 G HA3 -0.073 3.882 3.960 -0.009 0.000 0.213 43 G C 0.915 175.834 174.900 0.032 0.000 1.044 43 G CA 0.123 45.240 45.100 0.029 0.000 0.633 43 G HN 1.113 nan 8.290 nan 0.000 0.506 44 G N 0.088 108.908 108.800 0.033 0.000 2.599 44 G HA2 0.602 4.557 3.960 -0.009 0.000 0.264 44 G HA3 0.602 4.557 3.960 -0.009 0.000 0.264 44 G C 0.010 174.946 174.900 0.059 0.000 1.200 44 G CA -0.300 44.821 45.100 0.035 0.000 0.896 44 G HN 0.712 nan 8.290 nan 0.000 0.536 45 L N -0.393 120.872 121.223 0.069 0.000 2.334 45 L HA 0.583 4.918 4.340 -0.009 0.000 0.270 45 L C -0.011 176.942 176.870 0.138 0.000 1.018 45 L CA -0.592 54.320 54.840 0.119 0.000 0.811 45 L CB 2.017 44.153 42.059 0.129 0.000 1.271 45 L HN 0.481 nan 8.230 nan 0.000 0.443 46 E N 0.787 121.095 120.200 0.181 0.000 2.281 46 E HA 0.110 4.455 4.350 -0.009 0.000 0.266 46 E C -1.739 175.025 176.600 0.274 0.000 0.893 46 E CA -0.643 55.870 56.400 0.188 0.000 0.798 46 E CB 2.008 31.770 29.700 0.102 0.000 1.245 46 E HN 0.394 nan 8.360 nan 0.000 0.410 47 W N 4.689 126.078 121.300 0.149 0.000 2.223 47 W HA 0.095 4.752 4.660 -0.005 0.000 0.334 47 W C -0.225 176.403 176.519 0.181 0.000 1.334 47 W CA 0.314 57.774 57.345 0.191 0.000 1.246 47 W CB 0.619 30.173 29.460 0.158 0.000 1.184 47 W HN 0.357 nan 8.180 nan 0.000 0.563 48 V N 4.435 124.014 119.914 -0.559 0.000 2.840 48 V HA 0.540 4.655 4.120 -0.009 0.000 0.234 48 V C 0.649 176.273 176.094 -0.784 0.000 1.159 48 V CA 0.787 62.843 62.300 -0.406 0.000 1.194 48 V CB -0.518 31.347 31.823 0.071 0.000 0.971 48 V HN 0.731 nan 8.190 nan 0.000 0.494 49 A N -0.078 122.275 122.820 -0.778 0.000 2.608 49 A HA 0.773 5.088 4.320 -0.009 0.000 0.292 49 A C -0.732 176.826 177.584 -0.044 0.000 1.066 49 A CA 0.268 51.960 52.037 -0.576 0.000 0.676 49 A CB 1.663 20.585 19.000 -0.130 0.000 1.277 49 A HN 0.532 nan 8.150 nan 0.000 0.413 50 S N 0.250 116.049 115.700 0.164 0.000 2.632 50 S HA 0.914 5.378 4.470 -0.009 0.000 0.289 50 S C -0.540 174.114 174.600 0.090 0.000 1.115 50 S CA -0.330 58.025 58.200 0.257 0.000 0.889 50 S CB 1.561 65.033 63.200 0.452 0.000 1.116 50 S HN 1.847 nan 8.310 nan 0.000 0.486 51 I N 0.560 121.186 120.570 0.093 0.000 3.458 51 I HA 0.556 4.721 4.170 -0.009 0.000 0.316 51 I C -0.522 175.655 176.117 0.099 0.000 1.202 51 I CA -0.872 60.482 61.300 0.089 0.000 0.929 51 I CB 1.998 40.056 38.000 0.096 0.000 1.340 51 I HN 1.028 nan 8.210 nan 0.000 0.481 52 T N -0.080 114.522 114.554 0.082 0.000 2.918 52 T HA 0.245 4.590 4.350 -0.009 0.000 0.302 52 T C 0.639 175.362 174.700 0.039 0.000 1.045 52 T CA 0.392 62.524 62.100 0.054 0.000 1.114 52 T CB 1.234 70.124 68.868 0.036 0.000 0.965 52 T HN 0.773 nan 8.240 nan 0.000 0.540 53 S N 1.221 116.935 115.700 0.024 0.000 3.119 53 S HA -0.271 4.193 4.470 -0.009 0.000 0.298 53 S C 1.109 175.711 174.600 0.003 0.000 1.294 53 S CA 1.179 59.383 58.200 0.007 0.000 1.091 53 S CB -2.009 61.184 63.200 -0.013 0.000 1.271 53 S HN 1.519 nan 8.310 nan 0.000 0.693 54 S N -1.689 114.026 115.700 0.025 0.000 3.476 54 S HA -0.290 4.175 4.470 -0.009 0.000 0.309 54 S C 1.318 175.902 174.600 -0.026 0.000 1.222 54 S CA 1.859 60.078 58.200 0.031 0.000 0.922 54 S CB -2.369 60.858 63.200 0.045 0.000 1.023 54 S HN 1.055 nan 8.310 nan 0.000 0.591 55 T N -0.716 113.780 114.554 -0.095 0.000 2.777 55 T HA -0.037 4.307 4.350 -0.009 0.000 0.266 55 T C 0.304 174.720 174.700 -0.474 0.000 1.040 55 T CA 1.149 63.066 62.100 -0.305 0.000 1.141 55 T CB -0.162 68.466 68.868 -0.401 0.000 0.868 55 T HN 0.560 nan 8.240 nan 0.000 0.444 56 Y N 0.882 121.209 120.300 0.045 0.000 2.393 56 Y HA 0.673 5.217 4.550 -0.009 0.000 0.341 56 Y C 0.107 176.034 175.900 0.046 0.000 0.988 56 Y CA -1.388 56.743 58.100 0.052 0.000 1.078 56 Y CB 1.512 40.001 38.460 0.048 0.000 1.203 56 Y HN -0.071 nan 8.280 nan 0.000 0.453 57 R N 2.049 122.663 120.500 0.190 0.000 2.439 57 R HA 0.391 4.726 4.340 -0.009 0.000 0.310 57 R C -1.594 174.688 176.300 -0.030 0.000 0.955 57 R CA -0.761 55.360 56.100 0.035 0.000 0.853 57 R CB 1.946 32.266 30.300 0.034 0.000 1.171 57 R HN 0.609 nan 8.270 nan 0.000 0.449 58 D N 1.816 122.153 120.400 -0.105 0.000 2.433 58 D HA 0.397 5.032 4.640 -0.009 0.000 0.236 58 D C -1.183 175.027 176.300 -0.150 0.000 1.026 58 D CA -0.423 53.622 54.000 0.076 0.000 0.884 58 D CB 1.786 42.763 40.800 0.295 0.000 1.384 58 D HN 0.331 nan 8.370 nan 0.000 0.477 59 Y N -0.130 120.311 120.300 0.236 0.000 2.492 59 Y HA 0.482 5.027 4.550 -0.009 0.000 0.346 59 Y C 0.479 176.312 175.900 -0.112 0.000 0.997 59 Y CA -1.150 56.877 58.100 -0.122 0.000 1.025 59 Y CB 1.746 40.183 38.460 -0.039 0.000 1.263 59 Y HN 0.379 nan 8.280 nan 0.000 0.454 60 A N 1.820 124.451 122.820 -0.314 0.000 2.561 60 A HA -0.020 4.295 4.320 -0.009 0.000 0.234 60 A C 0.931 178.539 177.584 0.040 0.000 1.055 60 A CA 0.182 52.215 52.037 -0.007 0.000 0.756 60 A CB 0.091 19.024 19.000 -0.113 0.000 0.986 60 A HN 0.910 nan 8.150 nan 0.000 0.505 61 D N 2.220 122.676 120.400 0.092 0.000 2.106 61 D HA -0.183 4.452 4.640 -0.009 0.000 0.191 61 D C 2.293 178.575 176.300 -0.030 0.000 0.997 61 D CA 2.138 56.165 54.000 0.045 0.000 0.834 61 D CB -0.451 40.386 40.800 0.061 0.000 0.956 61 D HN 0.726 nan 8.370 nan 0.000 0.448 62 A N 0.466 123.256 122.820 -0.049 0.000 1.958 62 A HA -0.200 4.115 4.320 -0.009 0.000 0.221 62 A C 2.359 179.819 177.584 -0.206 0.000 1.178 62 A CA 2.514 54.492 52.037 -0.099 0.000 0.642 62 A CB -0.588 18.359 19.000 -0.088 0.000 0.816 62 A HN 0.294 nan 8.150 nan 0.000 0.453 63 V N -3.587 116.137 119.914 -0.317 0.000 3.644 63 V HA 0.242 4.357 4.120 -0.009 0.000 0.267 63 V C 0.804 176.695 176.094 -0.339 0.000 1.277 63 V CA 0.310 62.254 62.300 -0.594 0.000 1.096 63 V CB -0.754 30.392 31.823 -1.127 0.000 0.828 63 V HN 0.353 nan 8.190 nan 0.000 0.446 64 K N 1.063 121.356 120.400 -0.180 0.000 2.524 64 K HA 0.337 4.652 4.320 -0.009 0.000 0.279 64 K C 1.423 177.939 176.600 -0.139 0.000 0.993 64 K CA 1.386 57.588 56.287 -0.141 0.000 1.030 64 K CB 0.211 32.696 32.500 -0.024 0.000 0.891 64 K HN 0.662 nan 8.250 nan 0.000 0.488 65 G N 3.329 112.031 108.800 -0.163 0.000 2.363 65 G HA2 -0.336 3.619 3.960 -0.009 0.000 0.238 65 G HA3 -0.336 3.619 3.960 -0.009 0.000 0.238 65 G C 0.955 175.814 174.900 -0.067 0.000 1.062 65 G CA 0.479 45.519 45.100 -0.099 0.000 0.629 65 G HN 0.693 nan 8.290 nan 0.000 0.514 66 R N -1.077 119.403 120.500 -0.034 0.000 2.307 66 R HA 0.435 4.770 4.340 -0.009 0.000 0.200 66 R C -0.126 176.352 176.300 0.296 0.000 0.893 66 R CA 0.140 56.310 56.100 0.117 0.000 1.042 66 R CB 0.401 30.803 30.300 0.169 0.000 1.059 66 R HN 0.268 nan 8.270 nan 0.000 0.530 67 F N -0.301 119.526 119.950 -0.207 0.000 2.546 67 F HA 0.444 4.961 4.527 -0.016 0.000 0.320 67 F C 0.161 175.811 175.800 -0.250 0.000 1.076 67 F CA -0.936 56.958 58.000 -0.176 0.000 0.928 67 F CB 2.299 41.240 39.000 -0.098 0.000 1.189 67 F HN -0.341 nan 8.300 nan 0.000 0.465 68 T N 2.021 116.604 114.554 0.047 0.000 2.900 68 T HA 0.589 4.933 4.350 -0.009 0.000 0.295 68 T C -1.455 173.431 174.700 0.310 0.000 1.044 68 T CA -0.608 61.589 62.100 0.161 0.000 0.995 68 T CB 2.292 71.199 68.868 0.065 0.000 1.072 68 T HN 0.441 nan 8.240 nan 0.000 0.473 69 V N 1.944 122.151 119.914 0.489 0.000 2.628 69 V HA 0.887 5.002 4.120 -0.009 0.000 0.306 69 V C -0.929 175.339 176.094 0.289 0.000 1.045 69 V CA -0.077 62.436 62.300 0.355 0.000 0.905 69 V CB 1.989 34.016 31.823 0.340 0.000 0.997 69 V HN 0.957 nan 8.190 nan 0.000 0.436 70 S N 5.337 121.220 115.700 0.306 0.000 2.588 70 S HA 0.744 5.209 4.470 -0.009 0.000 0.275 70 S C -1.159 173.630 174.600 0.315 0.000 1.130 70 S CA -0.943 57.417 58.200 0.266 0.000 0.855 70 S CB 1.991 65.327 63.200 0.225 0.000 1.116 70 S HN 1.008 nan 8.310 nan 0.000 0.472 71 R N 0.463 121.109 120.500 0.243 0.000 2.795 71 R HA 0.721 5.056 4.340 -0.009 0.000 0.275 71 R C -2.057 174.373 176.300 0.216 0.000 0.981 71 R CA -0.830 55.396 56.100 0.210 0.000 0.917 71 R CB 1.411 31.784 30.300 0.123 0.000 1.202 71 R HN 0.485 nan 8.270 nan 0.000 0.469 72 D N 1.174 121.702 120.400 0.213 0.000 2.462 72 D HA 0.167 4.801 4.640 -0.009 0.000 0.245 72 D C -0.419 175.929 176.300 0.080 0.000 1.122 72 D CA -0.441 53.673 54.000 0.191 0.000 0.864 72 D CB 1.500 42.499 40.800 0.332 0.000 1.098 72 D HN 0.500 nan 8.370 nan 0.000 0.541 73 D N 2.902 123.329 120.400 0.046 0.000 2.194 73 D HA -0.030 4.605 4.640 -0.009 0.000 0.204 73 D C 1.946 178.227 176.300 -0.032 0.000 0.964 73 D CA 0.514 54.510 54.000 -0.007 0.000 0.846 73 D CB 0.525 41.328 40.800 0.005 0.000 0.962 73 D HN 0.478 nan 8.370 nan 0.000 0.490 74 L N 0.476 121.698 121.223 -0.001 0.000 2.465 74 L HA -0.000 4.334 4.340 -0.009 0.000 0.224 74 L C 1.265 178.110 176.870 -0.042 0.000 1.145 74 L CA 0.904 55.736 54.840 -0.013 0.000 0.834 74 L CB 0.089 42.156 42.059 0.015 0.000 0.944 74 L HN -0.092 nan 8.230 nan 0.000 0.451 75 E N -1.255 118.907 120.200 -0.064 0.000 2.846 75 E HA 0.046 4.390 4.350 -0.009 0.000 0.211 75 E C -0.827 175.442 176.600 -0.552 0.000 0.975 75 E CA -0.086 56.211 56.400 -0.172 0.000 1.211 75 E CB 0.715 30.446 29.700 0.052 0.000 1.052 75 E HN 0.221 nan 8.360 nan 0.000 0.487 76 D N 0.633 120.786 120.400 -0.410 0.000 2.737 76 D HA -0.189 4.445 4.640 -0.009 0.000 0.238 76 D C -0.703 175.176 176.300 -0.700 0.000 1.157 76 D CA 1.213 54.911 54.000 -0.503 0.000 0.694 76 D CB -1.469 39.014 40.800 -0.528 0.000 1.021 76 D HN 0.212 nan 8.370 nan 0.000 0.420 77 F N -0.970 118.895 119.950 -0.141 0.000 2.579 77 F HA 0.611 5.133 4.527 -0.008 0.000 0.324 77 F C 0.606 176.274 175.800 -0.220 0.000 1.058 77 F CA -1.100 56.763 58.000 -0.229 0.000 0.944 77 F CB 1.863 40.668 39.000 -0.326 0.000 1.245 77 F HN -0.260 nan 8.300 nan 0.000 0.477 78 V N 1.851 121.737 119.914 -0.047 0.000 2.588 78 V HA 0.413 4.528 4.120 -0.009 0.000 0.304 78 V C -1.123 175.025 176.094 0.090 0.000 1.042 78 V CA -1.135 61.191 62.300 0.043 0.000 0.877 78 V CB 1.638 33.466 31.823 0.009 0.000 0.996 78 V HN 0.567 nan 8.190 nan 0.000 0.425 79 Y N 3.954 124.463 120.300 0.348 0.000 2.534 79 Y HA 0.809 5.352 4.550 -0.010 0.000 0.329 79 Y C -0.252 175.768 175.900 0.200 0.000 1.154 79 Y CA -1.059 57.193 58.100 0.253 0.000 1.192 79 Y CB 1.832 40.344 38.460 0.086 0.000 1.275 79 Y HN 0.504 nan 8.280 nan 0.000 0.491 80 L N 1.954 123.142 121.223 -0.059 0.000 2.441 80 L HA 0.428 4.763 4.340 -0.009 0.000 0.270 80 L C -1.104 175.535 176.870 -0.384 0.000 0.973 80 L CA -0.440 54.153 54.840 -0.413 0.000 0.842 80 L CB 1.649 42.959 42.059 -1.247 0.000 1.239 80 L HN 0.672 nan 8.230 nan 0.000 0.406 81 Q N 4.577 124.214 119.800 -0.271 0.000 2.212 81 Q HA 0.834 5.169 4.340 -0.009 0.000 0.238 81 Q C -1.174 174.507 176.000 -0.533 0.000 0.955 81 Q CA -0.565 55.057 55.803 -0.302 0.000 0.906 81 Q CB 1.943 30.581 28.738 -0.166 0.000 1.215 81 Q HN 0.657 nan 8.270 nan 0.000 0.478 82 M N 0.977 120.618 119.600 0.069 0.000 2.484 82 M HA 0.345 4.820 4.480 -0.009 0.000 0.292 82 M C -1.513 174.835 176.300 0.080 0.000 1.123 82 M CA -0.501 54.861 55.300 0.103 0.000 0.910 82 M CB 2.079 34.712 32.600 0.053 0.000 1.782 82 M HN 0.495 nan 8.290 nan 0.000 0.512 83 R N 0.516 121.072 120.500 0.093 0.000 2.732 83 R HA 0.626 4.961 4.340 -0.009 0.000 0.278 83 R C 0.838 177.178 176.300 0.067 0.000 0.976 83 R CA -0.916 55.223 56.100 0.065 0.000 0.963 83 R CB 1.829 32.160 30.300 0.052 0.000 1.150 83 R HN 0.483 nan 8.270 nan 0.000 0.478 84 V N 2.029 121.973 119.914 0.050 0.000 2.278 84 V HA -0.309 3.806 4.120 -0.009 0.000 0.251 84 V C 2.244 178.374 176.094 0.060 0.000 1.062 84 V CA 2.360 64.689 62.300 0.047 0.000 1.038 84 V CB -0.536 31.307 31.823 0.035 0.000 0.646 84 V HN 0.877 nan 8.190 nan 0.000 0.447 85 E N -0.286 119.947 120.200 0.056 0.000 2.515 85 E HA -0.214 4.131 4.350 -0.009 0.000 0.201 85 E C 1.126 177.780 176.600 0.090 0.000 1.071 85 E CA 1.062 57.496 56.400 0.058 0.000 0.880 85 E CB -0.560 29.162 29.700 0.038 0.000 0.828 85 E HN 0.604 nan 8.360 nan 0.000 0.540 86 D N 1.507 121.986 120.400 0.131 0.000 2.371 86 D HA -0.028 4.606 4.640 -0.009 0.000 0.221 86 D C -0.042 176.425 176.300 0.279 0.000 0.986 86 D CA 0.492 54.638 54.000 0.244 0.000 0.899 86 D CB -0.181 40.815 40.800 0.327 0.000 0.902 86 D HN 0.086 nan 8.370 nan 0.000 0.530 87 T N 1.456 116.112 114.554 0.170 0.000 2.829 87 T HA 0.401 4.746 4.350 -0.009 0.000 0.293 87 T C 0.297 175.090 174.700 0.155 0.000 0.970 87 T CA 0.083 62.277 62.100 0.157 0.000 1.168 87 T CB 0.755 69.675 68.868 0.087 0.000 0.911 87 T HN 0.179 nan 8.240 nan 0.000 0.535 88 A N 3.658 126.602 122.820 0.207 0.000 2.522 88 A HA 0.583 4.898 4.320 -0.009 0.000 0.291 88 A C -1.322 176.333 177.584 0.118 0.000 1.039 88 A CA -0.983 51.104 52.037 0.084 0.000 0.643 88 A CB 0.672 19.599 19.000 -0.122 0.000 1.310 88 A HN 0.705 nan 8.150 nan 0.000 0.436 89 I N 1.023 121.580 120.570 -0.022 0.000 2.342 89 I HA 0.385 4.550 4.170 -0.009 0.000 0.291 89 I C -1.110 174.826 176.117 -0.303 0.000 1.010 89 I CA -0.187 61.041 61.300 -0.121 0.000 1.308 89 I CB 0.712 38.576 38.000 -0.228 0.000 1.400 89 I HN 0.534 nan 8.210 nan 0.000 0.488 90 Y N 5.925 126.072 120.300 -0.254 0.000 2.331 90 Y HA 0.488 5.029 4.550 -0.016 0.000 0.338 90 Y C -0.680 175.214 175.900 -0.009 0.000 0.992 90 Y CA -0.544 57.542 58.100 -0.023 0.000 1.121 90 Y CB 1.034 39.534 38.460 0.067 0.000 1.184 90 Y HN 0.323 nan 8.280 nan 0.000 0.469 91 Y N 1.544 122.149 120.300 0.508 0.000 2.446 91 Y HA 0.548 5.095 4.550 -0.005 0.000 0.345 91 Y C 0.045 176.066 175.900 0.201 0.000 0.984 91 Y CA -1.580 56.754 58.100 0.388 0.000 1.058 91 Y CB 1.180 39.909 38.460 0.449 0.000 1.220 91 Y HN 0.669 nan 8.280 nan 0.000 0.455 92 c N 0.720 119.273 118.600 -0.079 0.000 2.370 92 c HA 0.999 5.564 4.570 -0.009 0.000 0.354 92 c C 0.171 174.029 174.090 -0.386 0.000 1.218 92 c CA -0.676 55.253 56.329 -0.666 0.000 2.154 92 c CB 0.009 41.795 42.510 -1.206 0.000 2.391 92 c HN 1.013 nan 8.230 nan 0.000 0.540 93 A N 2.784 125.229 122.820 -0.624 0.000 2.498 93 A HA 0.860 5.174 4.320 -0.009 0.000 0.298 93 A C -0.634 176.476 177.584 -0.789 0.000 1.075 93 A CA -0.743 50.782 52.037 -0.855 0.000 0.714 93 A CB 1.221 19.263 19.000 -1.597 0.000 1.299 93 A HN 1.042 nan 8.150 nan 0.000 0.407 94 R N 1.009 121.117 120.500 -0.653 0.000 2.474 94 R HA 0.489 4.824 4.340 -0.009 0.000 0.295 94 R C -0.711 175.314 176.300 -0.459 0.000 0.980 94 R CA -0.518 55.292 56.100 -0.482 0.000 0.934 94 R CB 1.060 31.091 30.300 -0.448 0.000 1.101 94 R HN 0.686 nan 8.270 nan 0.000 0.469 95 K N 1.977 122.211 120.400 -0.277 0.000 2.234 95 K HA 0.446 4.761 4.320 -0.009 0.000 0.277 95 K C -0.993 175.663 176.600 0.094 0.000 1.038 95 K CA -0.256 55.990 56.287 -0.067 0.000 0.888 95 K CB 1.551 34.038 32.500 -0.021 0.000 1.091 95 K HN 0.849 nan 8.250 nan 0.000 0.467 96 G N 0.644 109.494 108.800 0.084 0.000 2.547 96 G HA2 0.394 4.349 3.960 -0.009 0.000 0.291 96 G HA3 0.394 4.349 3.960 -0.009 0.000 0.291 96 G C -1.739 173.192 174.900 0.051 0.000 1.471 96 G CA -0.483 44.681 45.100 0.107 0.000 0.798 96 G HN 0.469 nan 8.290 nan 0.000 0.504 97 S N -1.391 114.331 115.700 0.036 0.000 2.607 97 S HA 0.475 4.940 4.470 -0.009 0.000 0.273 97 S C 0.936 175.542 174.600 0.009 0.000 1.148 97 S CA 0.453 58.663 58.200 0.016 0.000 0.833 97 S CB 1.527 64.733 63.200 0.011 0.000 1.130 97 S HN 0.828 nan 8.310 nan 0.000 0.470 98 D N 2.368 122.769 120.400 0.001 0.000 2.157 98 D HA -0.229 4.406 4.640 -0.009 0.000 0.191 98 D C 1.577 177.875 176.300 -0.003 0.000 1.004 98 D CA 1.094 55.093 54.000 -0.002 0.000 0.854 98 D CB -0.273 40.524 40.800 -0.004 0.000 0.936 98 D HN 0.317 nan 8.370 nan 0.000 0.446 99 R N 0.366 120.864 120.500 -0.003 0.000 2.103 99 R HA -0.059 4.276 4.340 -0.009 0.000 0.234 99 R C 0.912 177.204 176.300 -0.013 0.000 1.132 99 R CA 0.480 56.576 56.100 -0.007 0.000 0.925 99 R CB -1.054 29.243 30.300 -0.005 0.000 0.842 99 R HN 0.243 nan 8.270 nan 0.000 0.430 100 F N 2.750 122.700 119.950 0.001 0.000 2.512 100 F HA -0.006 4.514 4.527 -0.010 0.000 0.350 100 F C 1.066 176.897 175.800 0.051 0.000 1.212 100 F CA -1.022 56.917 58.000 -0.101 0.000 1.099 100 F CB -0.213 38.633 39.000 -0.256 0.000 1.238 100 F HN 0.180 nan 8.300 nan 0.000 0.600 101 D N 1.058 121.529 120.400 0.118 0.000 2.340 101 D HA 0.321 4.955 4.640 -0.009 0.000 0.217 101 D C 0.024 176.369 176.300 0.074 0.000 1.081 101 D CA 0.085 54.151 54.000 0.110 0.000 0.842 101 D CB 0.257 41.072 40.800 0.025 0.000 0.934 101 D HN 0.289 nan 8.370 nan 0.000 0.511 102 A N -0.183 122.657 122.820 0.033 0.000 2.512 102 A HA 0.534 4.849 4.320 -0.009 0.000 0.294 102 A C -2.095 175.469 177.584 -0.034 0.000 1.054 102 A CA -0.993 51.048 52.037 0.006 0.000 0.756 102 A CB 0.626 19.481 19.000 -0.242 0.000 1.293 102 A HN 0.090 nan 8.150 nan 0.000 0.395 103 W N 1.265 122.529 121.300 -0.059 0.000 2.950 103 W HA 0.651 5.304 4.660 -0.011 0.000 0.340 103 W C 0.629 177.163 176.519 0.026 0.000 1.139 103 W CA -0.179 57.149 57.345 -0.028 0.000 1.188 103 W CB 1.895 31.326 29.460 -0.048 0.000 1.426 103 W HN 1.087 nan 8.180 nan 0.000 0.531 104 G N 1.724 110.703 108.800 0.299 0.000 2.562 104 G HA2 0.375 4.330 3.960 -0.009 0.000 0.275 104 G HA3 0.375 4.330 3.960 -0.009 0.000 0.275 104 G C -1.536 173.582 174.900 0.363 0.000 1.196 104 G CA -0.990 44.264 45.100 0.257 0.000 0.908 104 G HN 0.291 nan 8.290 nan 0.000 0.524 105 P HA 0.088 nan 4.420 nan 0.000 0.219 105 P C 0.853 178.362 177.300 0.349 0.000 1.150 105 P CA 1.482 64.748 63.100 0.275 0.000 0.814 105 P CB 0.121 31.920 31.700 0.164 0.000 0.787 106 G N -1.415 107.533 108.800 0.247 0.000 2.770 106 G HA2 0.024 3.979 3.960 -0.009 0.000 0.686 106 G HA3 0.024 3.979 3.960 -0.009 0.000 0.686 106 G C -1.076 173.813 174.900 -0.018 0.000 1.180 106 G CA -0.459 44.606 45.100 -0.058 0.000 0.767 106 G HN 0.307 nan 8.290 nan 0.000 0.646 107 T N 0.206 114.754 114.554 -0.010 0.000 2.829 107 T HA 0.603 4.948 4.350 -0.009 0.000 0.280 107 T C 0.342 175.057 174.700 0.024 0.000 0.999 107 T CA -0.277 61.839 62.100 0.027 0.000 0.983 107 T CB 1.415 70.317 68.868 0.057 0.000 0.968 107 T HN 1.201 nan 8.240 nan 0.000 0.446 108 V N 5.776 125.700 119.914 0.017 0.000 2.508 108 V HA 0.354 4.469 4.120 -0.009 0.000 0.281 108 V C 0.133 176.247 176.094 0.034 0.000 1.041 108 V CA -0.235 62.086 62.300 0.036 0.000 1.016 108 V CB 1.155 32.991 31.823 0.021 0.000 0.984 108 V HN 0.707 nan 8.190 nan 0.000 0.478 109 V N 4.641 124.613 119.914 0.098 0.000 2.555 109 V HA 0.585 4.700 4.120 -0.009 0.000 0.302 109 V C 0.056 176.189 176.094 0.065 0.000 1.038 109 V CA -0.311 62.003 62.300 0.023 0.000 0.887 109 V CB 2.383 34.130 31.823 -0.127 0.000 0.991 109 V HN 0.950 nan 8.190 nan 0.000 0.434 110 T N 3.729 118.290 114.554 0.011 0.000 2.965 110 T HA 0.413 4.758 4.350 -0.009 0.000 0.306 110 T C -0.682 174.017 174.700 -0.001 0.000 0.991 110 T CA -0.360 61.751 62.100 0.018 0.000 1.001 110 T CB 1.387 70.256 68.868 0.001 0.000 0.984 110 T HN 0.295 nan 8.240 nan 0.000 0.446 111 V N 3.999 123.924 119.914 0.019 0.000 2.333 111 V HA 0.470 4.585 4.120 -0.009 0.000 0.274 111 V C 0.723 176.821 176.094 0.005 0.000 1.028 111 V CA -0.829 61.477 62.300 0.009 0.000 0.851 111 V CB 1.087 32.931 31.823 0.035 0.000 1.000 111 V HN 1.020 nan 8.190 nan 0.000 0.456 112 S N 6.702 122.393 115.700 -0.016 0.000 2.584 112 S HA 0.390 4.855 4.470 -0.009 0.000 0.273 112 S C -1.194 173.404 174.600 -0.003 0.000 1.311 112 S CA -1.025 57.166 58.200 -0.016 0.000 1.034 112 S CB 1.493 64.668 63.200 -0.042 0.000 0.939 112 S HN 0.550 nan 8.310 nan 0.000 0.513 113 P HA -0.004 nan 4.420 nan 0.000 0.215 113 P C 0.544 177.857 177.300 0.021 0.000 1.157 113 P CA 1.040 64.150 63.100 0.016 0.000 0.863 113 P CB -0.447 31.263 31.700 0.017 0.000 0.787 114 A N 0.775 123.604 122.820 0.015 0.000 2.513 114 A HA 0.120 4.434 4.320 -0.009 0.000 0.274 114 A C 1.878 179.488 177.584 0.044 0.000 1.115 114 A CA 0.576 52.631 52.037 0.030 0.000 0.792 114 A CB -0.590 18.422 19.000 0.021 0.000 1.053 114 A HN 0.275 nan 8.150 nan 0.000 0.515 115 S N 2.382 118.129 115.700 0.078 0.000 2.356 115 S HA -0.006 4.459 4.470 -0.009 0.000 0.219 115 S C 1.201 175.942 174.600 0.235 0.000 1.036 115 S CA 1.438 59.713 58.200 0.126 0.000 0.965 115 S CB -0.326 62.933 63.200 0.098 0.000 0.864 115 S HN 1.240 nan 8.310 nan 0.000 0.471 116 T N -0.051 114.621 114.554 0.196 0.000 2.945 116 T HA 0.640 4.985 4.350 -0.009 0.000 0.286 116 T C -0.893 173.959 174.700 0.253 0.000 1.025 116 T CA -0.811 61.445 62.100 0.259 0.000 1.039 116 T CB 1.739 70.694 68.868 0.145 0.000 1.068 116 T HN 0.251 nan 8.240 nan 0.000 0.497 117 K N 1.096 121.707 120.400 0.351 0.000 2.565 117 K HA 0.474 4.788 4.320 -0.009 0.000 0.251 117 K C -0.165 176.629 176.600 0.323 0.000 0.956 117 K CA -0.617 55.833 56.287 0.271 0.000 0.809 117 K CB 1.777 34.400 32.500 0.204 0.000 1.267 117 K HN 1.024 nan 8.250 nan 0.000 0.438 118 G N 3.877 112.828 108.800 0.251 0.000 2.507 118 G HA2 0.481 4.436 3.960 -0.009 0.000 0.271 118 G HA3 0.481 4.436 3.960 -0.009 0.000 0.271 118 G C -2.415 172.531 174.900 0.076 0.000 1.189 118 G CA -0.913 44.319 45.100 0.220 0.000 0.859 118 G HN 0.367 nan 8.290 nan 0.000 0.542 119 P HA 0.325 nan 4.420 nan 0.000 0.302 119 P C -0.224 177.015 177.300 -0.101 0.000 1.307 119 P CA -0.478 62.584 63.100 -0.063 0.000 0.754 119 P CB 1.351 32.891 31.700 -0.266 0.000 1.298 120 S N -2.909 112.687 115.700 -0.173 0.000 2.646 120 S HA 0.273 4.738 4.470 -0.009 0.000 0.217 120 S C -0.230 173.961 174.600 -0.682 0.000 0.836 120 S CA -0.664 57.346 58.200 -0.317 0.000 1.094 120 S CB -1.415 61.646 63.200 -0.230 0.000 1.557 120 S HN 0.303 nan 8.310 nan 0.000 0.449 121 V N 0.554 120.170 119.914 -0.497 0.000 3.063 121 V HA -0.210 3.905 4.120 -0.009 0.000 0.201 121 V C 0.105 175.760 176.094 -0.731 0.000 2.252 121 V CA 0.961 62.985 62.300 -0.460 0.000 1.978 121 V CB -0.956 30.704 31.823 -0.271 0.000 0.918 121 V HN 0.588 nan 8.190 nan 0.000 0.472 139 A N 0.946 123.715 122.820 -0.086 0.000 2.393 139 A HA 0.957 5.272 4.320 -0.009 0.000 0.306 139 A C -0.928 176.590 177.584 -0.109 0.000 1.050 139 A CA -0.336 51.633 52.037 -0.114 0.000 0.724 139 A CB 0.899 19.864 19.000 -0.059 0.000 1.248 139 A HN 2.265 nan 8.150 nan 0.000 0.424 140 L N -0.711 120.409 121.223 -0.170 0.000 2.600 140 L HA 1.086 5.420 4.340 -0.009 0.000 0.257 140 L C 0.086 176.927 176.870 -0.048 0.000 1.048 140 L CA -0.050 54.741 54.840 -0.082 0.000 0.869 140 L CB 1.026 43.054 42.059 -0.052 0.000 1.482 140 L HN 1.527 nan 8.230 nan 0.000 0.408 141 G N -1.696 107.216 108.800 0.187 0.000 2.490 141 G HA2 0.550 4.504 3.960 -0.009 0.000 0.308 141 G HA3 0.550 4.504 3.960 -0.009 0.000 0.308 141 G C -2.075 173.063 174.900 0.398 0.000 1.286 141 G CA -0.274 45.085 45.100 0.432 0.000 0.825 141 G HN 0.789 nan 8.290 nan 0.000 0.479 142 c N 0.112 118.919 118.600 0.345 0.000 2.432 142 c HA 0.581 5.146 4.570 -0.009 0.000 0.334 142 c C -0.523 173.658 174.090 0.151 0.000 1.155 142 c CA -0.578 55.850 56.329 0.166 0.000 1.335 142 c CB 0.313 42.816 42.510 -0.013 0.000 1.964 142 c HN 0.749 nan 8.230 nan 0.000 0.444 143 L N 6.073 127.389 121.223 0.155 0.000 2.288 143 L HA 0.529 4.864 4.340 -0.009 0.000 0.283 143 L C -0.306 176.620 176.870 0.094 0.000 1.072 143 L CA 0.227 55.168 54.840 0.169 0.000 0.862 143 L CB 0.518 42.734 42.059 0.262 0.000 1.245 143 L HN 0.481 nan 8.230 nan 0.000 0.432 144 V N 5.855 125.799 119.914 0.049 0.000 2.405 144 V HA 0.303 4.418 4.120 -0.009 0.000 0.264 144 V C 0.369 176.522 176.094 0.099 0.000 1.048 144 V CA -0.245 62.036 62.300 -0.031 0.000 0.966 144 V CB 0.571 32.310 31.823 -0.141 0.000 1.015 144 V HN 0.776 nan 8.190 nan 0.000 0.477 145 K N 3.334 123.785 120.400 0.085 0.000 2.375 145 K HA 0.382 4.696 4.320 -0.009 0.000 0.249 145 K C -0.552 176.167 176.600 0.198 0.000 0.942 145 K CA -0.689 55.709 56.287 0.185 0.000 0.806 145 K CB 1.276 33.906 32.500 0.216 0.000 1.227 145 K HN 0.658 nan 8.250 nan 0.000 0.430 146 D N 2.676 123.191 120.400 0.191 0.000 2.904 146 D HA -0.235 4.400 4.640 -0.009 0.000 0.231 146 D C -1.184 175.230 176.300 0.190 0.000 1.185 146 D CA 1.350 55.430 54.000 0.132 0.000 0.783 146 D CB -0.969 39.889 40.800 0.096 0.000 0.961 146 D HN 0.459 nan 8.370 nan 0.000 0.409 147 Y N -1.103 119.232 120.300 0.058 0.000 2.602 147 Y HA 0.804 5.348 4.550 -0.009 0.000 0.342 147 Y C -1.268 174.788 175.900 0.259 0.000 1.029 147 Y CA -1.851 56.258 58.100 0.015 0.000 1.080 147 Y CB 1.615 39.893 38.460 -0.304 0.000 1.284 147 Y HN -0.024 nan 8.280 nan 0.000 0.485 148 F N 3.559 123.613 119.950 0.174 0.000 2.651 148 F HA 0.579 5.117 4.527 0.018 0.000 0.327 148 F C -2.966 173.046 175.800 0.354 0.000 1.133 148 F CA -1.827 56.317 58.000 0.239 0.000 1.076 148 F CB 2.073 41.153 39.000 0.133 0.000 1.315 148 F HN 0.469 nan 8.300 nan 0.000 0.499 149 P HA 0.274 nan 4.420 nan 0.000 0.338 149 P C -1.041 176.079 177.300 -0.299 0.000 1.308 149 P CA -0.106 62.536 63.100 -0.764 0.000 0.753 149 P CB 1.159 32.500 31.700 -0.599 0.000 1.579 150 E N -0.293 119.597 120.200 -0.516 0.000 2.283 150 E HA 0.433 4.778 4.350 -0.009 0.000 0.267 150 E C -1.872 174.670 176.600 -0.097 0.000 1.045 150 E CA -1.396 54.840 56.400 -0.273 0.000 0.884 150 E CB 0.214 29.614 29.700 -0.501 0.000 1.106 150 E HN 0.446 nan 8.360 nan 0.000 0.408 151 P HA 0.383 nan 4.420 nan 0.000 0.290 151 P C -1.245 176.135 177.300 0.132 0.000 1.307 151 P CA -0.715 62.416 63.100 0.051 0.000 0.948 151 P CB 1.378 33.071 31.700 -0.011 0.000 1.312 152 V N 0.109 120.048 119.914 0.042 0.000 2.495 152 V HA 0.342 4.456 4.120 -0.009 0.000 0.298 152 V C 0.223 176.276 176.094 -0.069 0.000 1.031 152 V CA -0.241 62.007 62.300 -0.087 0.000 0.871 152 V CB 1.901 33.430 31.823 -0.490 0.000 0.988 152 V HN 0.636 nan 8.190 nan 0.000 0.432 153 T N 4.606 119.122 114.554 -0.064 0.000 2.904 153 T HA 0.623 4.968 4.350 -0.009 0.000 0.290 153 T C -0.225 174.431 174.700 -0.074 0.000 1.018 153 T CA -0.097 61.972 62.100 -0.052 0.000 1.075 153 T CB 1.289 70.128 68.868 -0.049 0.000 0.986 153 T HN 0.475 nan 8.240 nan 0.000 0.523 166 L N 1.876 123.179 121.223 0.133 0.000 2.331 166 L HA 1.014 5.349 4.340 -0.009 0.000 0.275 166 L C 0.662 177.585 176.870 0.089 0.000 1.022 166 L CA 0.772 55.671 54.840 0.098 0.000 0.812 166 L CB 2.027 44.161 42.059 0.124 0.000 1.257 166 L HN 0.929 nan 8.230 nan 0.000 0.435 167 T N -2.011 112.559 114.554 0.026 0.000 3.123 167 T HA 0.183 4.528 4.350 -0.009 0.000 0.259 167 T C 0.583 175.248 174.700 -0.059 0.000 0.871 167 T CA 0.451 62.552 62.100 0.002 0.000 0.857 167 T CB -0.613 68.267 68.868 0.020 0.000 1.267 167 T HN 0.857 nan 8.240 nan 0.000 0.556 168 S N 0.997 116.660 115.700 -0.062 0.000 2.565 168 S HA 0.604 5.069 4.470 -0.009 0.000 0.274 168 S C 0.910 175.422 174.600 -0.147 0.000 1.309 168 S CA 0.613 58.758 58.200 -0.091 0.000 1.043 168 S CB 0.031 63.195 63.200 -0.061 0.000 0.939 168 S HN 1.873 nan 8.310 nan 0.000 0.504 172 H N 0.483 119.485 119.070 -0.112 0.000 3.235 172 H HA 0.423 4.973 4.556 -0.009 0.000 0.324 172 H C -1.076 174.138 175.328 -0.190 0.000 1.059 172 H CA -0.429 55.495 56.048 -0.206 0.000 1.497 172 H CB 1.998 31.572 29.762 -0.313 0.000 1.986 172 H HN 0.666 nan 8.280 nan 0.000 0.444 173 T N 4.549 119.086 114.554 -0.028 0.000 2.749 173 T HA 0.334 4.678 4.350 -0.009 0.000 0.287 173 T C 0.587 175.233 174.700 -0.091 0.000 0.970 173 T CA -0.468 61.647 62.100 0.025 0.000 0.980 173 T CB 0.351 69.275 68.868 0.094 0.000 0.924 173 T HN 0.131 nan 8.240 nan 0.000 0.456 174 F N 3.480 123.487 119.950 0.095 0.000 2.450 174 F HA 0.306 4.827 4.527 -0.010 0.000 0.339 174 F C -1.504 174.334 175.800 0.064 0.000 1.146 174 F CA -1.940 56.099 58.000 0.065 0.000 1.267 174 F CB -0.089 38.949 39.000 0.062 0.000 1.178 174 F HN 0.353 nan 8.300 nan 0.000 0.585 175 P HA 0.081 nan 4.420 nan 0.000 0.265 175 P C -0.875 176.540 177.300 0.191 0.000 1.187 175 P CA -0.122 63.074 63.100 0.160 0.000 0.766 175 P CB 0.376 32.155 31.700 0.132 0.000 0.820 176 A N 2.967 125.885 122.820 0.164 0.000 2.466 176 A HA 0.305 4.619 4.320 -0.009 0.000 0.238 176 A C 0.000 177.696 177.584 0.185 0.000 1.074 176 A CA 0.053 52.211 52.037 0.203 0.000 0.774 176 A CB 0.120 19.231 19.000 0.185 0.000 1.015 176 A HN 0.408 nan 8.150 nan 0.000 0.498 177 V N 1.661 121.685 119.914 0.183 0.000 2.769 177 V HA 0.406 4.520 4.120 -0.009 0.000 0.312 177 V C -0.706 175.450 176.094 0.102 0.000 1.061 177 V CA -0.592 61.784 62.300 0.127 0.000 0.931 177 V CB 1.797 33.665 31.823 0.075 0.000 1.010 177 V HN 0.802 nan 8.190 nan 0.000 0.433 178 L N 4.536 125.773 121.223 0.022 0.000 2.287 178 L HA 0.465 4.800 4.340 -0.009 0.000 0.280 178 L C 0.276 177.070 176.870 -0.127 0.000 1.055 178 L CA 0.369 55.111 54.840 -0.164 0.000 0.863 178 L CB 0.853 42.794 42.059 -0.196 0.000 1.245 178 L HN 0.696 nan 8.230 nan 0.000 0.432 179 Q N 1.765 121.489 119.800 -0.127 0.000 2.428 179 Q HA 0.205 4.540 4.340 -0.009 0.000 0.276 179 Q C 0.725 176.663 176.000 -0.103 0.000 1.059 179 Q CA 0.550 56.302 55.803 -0.085 0.000 0.923 179 Q CB 0.639 29.339 28.738 -0.063 0.000 1.283 179 Q HN 0.837 nan 8.270 nan 0.000 0.447 183 G N 1.187 109.889 108.800 -0.163 0.000 2.225 183 G HA2 -0.224 3.731 3.960 -0.009 0.000 0.267 183 G HA3 -0.224 3.731 3.960 -0.009 0.000 0.267 183 G C -0.310 174.443 174.900 -0.244 0.000 1.024 183 G CA 0.861 45.831 45.100 -0.217 0.000 0.784 183 G HN 0.717 nan 8.290 nan 0.000 0.507 184 L N -1.008 120.082 121.223 -0.222 0.000 2.342 184 L HA 0.742 5.076 4.340 -0.009 0.000 0.271 184 L C 0.547 177.218 176.870 -0.333 0.000 1.008 184 L CA -1.400 53.336 54.840 -0.172 0.000 0.818 184 L CB 1.113 43.139 42.059 -0.055 0.000 1.296 184 L HN 0.137 nan 8.230 nan 0.000 0.427 185 Y N 0.158 120.282 120.300 -0.293 0.000 2.282 185 Y HA 0.620 5.163 4.550 -0.011 0.000 0.335 185 Y C 0.714 176.450 175.900 -0.273 0.000 1.335 185 Y CA -0.104 57.711 58.100 -0.475 0.000 1.529 185 Y CB 1.148 38.977 38.460 -1.052 0.000 1.429 185 Y HN 0.532 nan 8.280 nan 0.000 0.563 186 S N 0.677 116.475 115.700 0.165 0.000 2.639 186 S HA 0.516 4.981 4.470 -0.009 0.000 0.319 186 S C -2.013 172.759 174.600 0.286 0.000 0.991 186 S CA -0.799 57.576 58.200 0.291 0.000 0.858 186 S CB -0.274 63.017 63.200 0.152 0.000 1.068 186 S HN 0.694 nan 8.310 nan 0.000 0.458 187 L N 1.983 123.384 121.223 0.296 0.000 2.389 187 L HA 1.083 5.418 4.340 -0.009 0.000 0.249 187 L C -0.480 176.504 176.870 0.190 0.000 1.083 187 L CA -0.605 54.373 54.840 0.230 0.000 0.876 187 L CB 1.283 43.491 42.059 0.249 0.000 1.489 187 L HN 0.662 nan 8.230 nan 0.000 0.412 188 S N -0.880 114.959 115.700 0.232 0.000 2.599 188 S HA 0.883 5.347 4.470 -0.009 0.000 0.287 188 S C -0.665 174.163 174.600 0.380 0.000 1.105 188 S CA -0.464 57.888 58.200 0.253 0.000 0.899 188 S CB 1.432 64.735 63.200 0.171 0.000 1.100 188 S HN 1.046 nan 8.310 nan 0.000 0.482 189 S N 0.584 116.499 115.700 0.359 0.000 2.619 189 S HA 0.709 5.174 4.470 -0.009 0.000 0.280 189 S C -0.860 174.020 174.600 0.466 0.000 1.150 189 S CA -0.378 58.071 58.200 0.414 0.000 0.978 189 S CB 0.720 64.164 63.200 0.407 0.000 1.041 189 S HN 1.762 nan 8.310 nan 0.000 0.485 190 V N 2.397 122.494 119.914 0.305 0.000 3.040 190 V HA 1.024 5.139 4.120 -0.009 0.000 0.312 190 V C -0.979 175.001 176.094 -0.189 0.000 1.115 190 V CA -0.622 61.743 62.300 0.108 0.000 0.998 190 V CB 1.562 33.495 31.823 0.184 0.000 1.042 190 V HN 0.849 nan 8.190 nan 0.000 0.433 191 V N 2.229 121.902 119.914 -0.401 0.000 2.971 191 V HA 0.874 4.989 4.120 -0.009 0.000 0.309 191 V C -0.314 175.555 176.094 -0.375 0.000 1.130 191 V CA 0.538 62.529 62.300 -0.515 0.000 0.964 191 V CB 2.618 33.906 31.823 -0.892 0.000 1.029 191 V HN 1.621 nan 8.190 nan 0.000 0.427 192 T N 3.413 117.791 114.554 -0.292 0.000 2.786 192 T HA 0.779 5.124 4.350 -0.009 0.000 0.283 192 T C -0.543 174.029 174.700 -0.213 0.000 0.992 192 T CA -0.132 61.844 62.100 -0.207 0.000 0.954 192 T CB 1.027 69.821 68.868 -0.123 0.000 0.934 192 T HN 1.627 nan 8.240 nan 0.000 0.440 193 V N 0.324 120.111 119.914 -0.212 0.000 3.074 193 V HA 0.905 5.020 4.120 -0.009 0.000 0.314 193 V C -2.865 173.181 176.094 -0.079 0.000 1.117 193 V CA -3.016 59.193 62.300 -0.151 0.000 1.014 193 V CB 1.606 33.306 31.823 -0.205 0.000 1.057 193 V HN 0.747 nan 8.190 nan 0.000 0.438 194 P HA 0.244 nan 4.420 nan 0.000 0.271 194 P C 0.752 178.054 177.300 0.003 0.000 1.216 194 P CA 0.181 63.275 63.100 -0.010 0.000 0.776 194 P CB 1.296 32.999 31.700 0.004 0.000 0.881 195 S N 1.362 117.061 115.700 -0.002 0.000 2.402 195 S HA -0.159 4.306 4.470 -0.009 0.000 0.229 195 S C 1.861 176.475 174.600 0.024 0.000 1.021 195 S CA 1.321 59.525 58.200 0.006 0.000 0.974 195 S CB -1.291 61.909 63.200 -0.000 0.000 0.800 195 S HN 0.618 nan 8.310 nan 0.000 0.484 196 S N 2.933 118.646 115.700 0.021 0.000 2.383 196 S HA -0.127 4.337 4.470 -0.009 0.000 0.229 196 S C 1.757 176.380 174.600 0.039 0.000 1.030 196 S CA 1.149 59.364 58.200 0.025 0.000 1.002 196 S CB -1.080 62.130 63.200 0.017 0.000 0.829 196 S HN 0.731 nan 8.310 nan 0.000 0.467 197 S N 1.161 116.894 115.700 0.054 0.000 2.954 197 S HA 0.274 4.739 4.470 -0.009 0.000 0.234 197 S C 1.097 175.780 174.600 0.138 0.000 0.978 197 S CA -0.295 57.954 58.200 0.082 0.000 1.045 197 S CB -0.850 62.412 63.200 0.104 0.000 0.807 197 S HN 0.504 nan 8.310 nan 0.000 0.508 198 L N 0.451 121.742 121.223 0.113 0.000 2.115 198 L HA 0.230 4.564 4.340 -0.009 0.000 0.200 198 L C 2.960 179.892 176.870 0.103 0.000 1.094 198 L CA 0.908 55.837 54.840 0.147 0.000 0.769 198 L CB -1.485 40.633 42.059 0.098 0.000 0.931 198 L HN 0.522 nan 8.230 nan 0.000 0.455 199 G N 0.418 109.255 108.800 0.062 0.000 2.721 199 G HA2 -0.318 3.637 3.960 -0.009 0.000 0.218 199 G HA3 -0.318 3.637 3.960 -0.009 0.000 0.218 199 G C 0.927 175.839 174.900 0.021 0.000 1.265 199 G CA 1.580 46.703 45.100 0.038 0.000 0.796 199 G HN 0.479 nan 8.290 nan 0.000 0.620 206 Y N 1.786 122.163 120.300 0.129 0.000 2.331 206 Y HA 0.661 5.206 4.550 -0.009 0.000 0.326 206 Y C 0.047 176.100 175.900 0.255 0.000 1.020 206 Y CA -1.111 57.130 58.100 0.236 0.000 1.136 206 Y CB 1.684 40.303 38.460 0.265 0.000 1.157 206 Y HN 0.886 nan 8.280 nan 0.000 0.444 207 I N 1.287 122.048 120.570 0.318 0.000 2.608 207 I HA 0.825 4.989 4.170 -0.009 0.000 0.295 207 I C -0.624 175.412 176.117 -0.134 0.000 1.049 207 I CA -0.955 60.390 61.300 0.074 0.000 1.063 207 I CB 1.729 39.739 38.000 0.017 0.000 1.248 207 I HN 0.677 nan 8.210 nan 0.000 0.424 208 c N 3.281 121.599 118.600 -0.471 0.000 2.493 208 c HA 0.618 5.183 4.570 -0.009 0.000 0.326 208 c C -0.392 173.407 174.090 -0.486 0.000 1.200 208 c CA -0.584 55.208 56.329 -0.895 0.000 1.739 208 c CB 0.769 42.258 42.510 -1.703 0.000 2.300 208 c HN 0.931 nan 8.230 nan 0.000 0.500 209 N N 2.228 120.677 118.700 -0.420 0.000 2.936 209 N HA 0.397 5.132 4.740 -0.009 0.000 0.243 209 N C -0.935 174.443 175.510 -0.219 0.000 1.149 209 N CA -0.526 52.381 53.050 -0.237 0.000 0.914 209 N CB 1.272 39.670 38.487 -0.149 0.000 1.179 209 N HN 0.595 nan 8.380 nan 0.000 0.502 210 V N 1.777 121.557 119.914 -0.224 0.000 2.415 210 V HA 0.073 4.188 4.120 -0.009 0.000 0.267 210 V C 0.238 176.249 176.094 -0.139 0.000 1.042 210 V CA -0.314 61.870 62.300 -0.193 0.000 1.000 210 V CB -0.175 31.521 31.823 -0.210 0.000 1.015 210 V HN 0.633 nan 8.190 nan 0.000 0.478 211 N N 2.649 121.281 118.700 -0.113 0.000 2.342 211 N HA 0.400 5.135 4.740 -0.009 0.000 0.293 211 N C -0.775 174.721 175.510 -0.023 0.000 1.026 211 N CA -0.622 52.388 53.050 -0.066 0.000 0.857 211 N CB 1.174 39.625 38.487 -0.059 0.000 1.256 211 N HN 0.675 nan 8.380 nan 0.000 0.484 212 H N 2.159 121.156 119.070 -0.122 0.000 2.423 212 H HA 0.295 4.843 4.556 -0.014 0.000 0.237 212 H C 0.701 175.997 175.328 -0.054 0.000 1.391 212 H CA -0.474 55.510 56.048 -0.107 0.000 1.453 212 H CB 0.406 30.100 29.762 -0.114 0.000 1.484 212 H HN 0.660 nan 8.280 nan 0.000 0.505 213 K N 2.556 122.857 120.400 -0.164 0.000 2.173 213 K HA -0.116 4.199 4.320 -0.009 0.000 0.207 213 K C -0.976 175.479 176.600 -0.242 0.000 1.046 213 K CA 2.033 58.220 56.287 -0.167 0.000 0.929 213 K CB -0.184 32.251 32.500 -0.108 0.000 0.720 213 K HN 0.460 nan 8.250 nan 0.000 0.453 214 P HA -0.097 nan 4.420 nan 0.000 0.215 214 P C 1.014 178.160 177.300 -0.256 0.000 1.157 214 P CA 1.467 64.377 63.100 -0.317 0.000 0.856 214 P CB 0.026 31.522 31.700 -0.339 0.000 0.786 215 S N -1.079 114.393 115.700 -0.379 0.000 2.607 215 S HA -0.040 4.425 4.470 -0.009 0.000 0.224 215 S C 0.960 175.527 174.600 -0.056 0.000 0.969 215 S CA 0.509 58.658 58.200 -0.085 0.000 0.927 215 S CB -1.634 61.654 63.200 0.146 0.000 0.772 215 S HN 0.166 nan 8.310 nan 0.000 0.533 216 N N 0.339 118.975 118.700 -0.106 0.000 2.725 216 N HA -0.164 4.571 4.740 -0.009 0.000 0.251 216 N C -1.056 174.439 175.510 -0.025 0.000 1.031 216 N CA 1.188 54.202 53.050 -0.060 0.000 0.720 216 N CB -1.848 36.615 38.487 -0.040 0.000 0.930 216 N HN 0.454 nan 8.380 nan 0.000 0.543 217 T N 1.175 115.726 114.554 -0.005 0.000 2.797 217 T HA 0.577 4.921 4.350 -0.009 0.000 0.279 217 T C -0.240 174.456 174.700 -0.006 0.000 0.991 217 T CA -0.511 61.598 62.100 0.016 0.000 0.979 217 T CB 1.151 70.056 68.868 0.063 0.000 0.943 217 T HN 0.205 nan 8.240 nan 0.000 0.444 218 K N 1.592 121.976 120.400 -0.027 0.000 2.375 218 K HA 0.827 5.141 4.320 -0.009 0.000 0.249 218 K C -1.374 175.191 176.600 -0.060 0.000 0.942 218 K CA -0.754 55.504 56.287 -0.048 0.000 0.806 218 K CB 2.409 34.881 32.500 -0.046 0.000 1.227 218 K HN 0.290 nan 8.250 nan 0.000 0.430 219 V N 2.261 122.124 119.914 -0.084 0.000 2.653 219 V HA 0.233 4.347 4.120 -0.009 0.000 0.298 219 V C -1.363 174.660 176.094 -0.119 0.000 1.097 219 V CA -0.978 61.264 62.300 -0.097 0.000 0.908 219 V CB 1.857 33.611 31.823 -0.115 0.000 1.024 219 V HN 0.724 nan 8.190 nan 0.000 0.435 220 D N 3.287 123.626 120.400 -0.102 0.000 2.277 220 D HA 0.781 5.415 4.640 -0.009 0.000 0.250 220 D C -0.307 175.929 176.300 -0.106 0.000 1.032 220 D CA -0.480 53.452 54.000 -0.113 0.000 0.947 220 D CB 2.121 42.872 40.800 -0.082 0.000 1.159 220 D HN 0.461 nan 8.370 nan 0.000 0.460 221 K N 0.714 121.044 120.400 -0.116 0.000 2.550 221 K HA 0.252 4.567 4.320 -0.009 0.000 0.252 221 K C -0.985 175.594 176.600 -0.034 0.000 0.943 221 K CA -0.767 55.470 56.287 -0.082 0.000 0.806 221 K CB 1.687 34.118 32.500 -0.115 0.000 1.289 221 K HN 0.165 nan 8.250 nan 0.000 0.435 226 E N 3.946 124.226 120.200 0.132 0.000 2.243 226 E HA 0.923 5.268 4.350 -0.009 0.000 0.260 226 E C -1.823 174.829 176.600 0.088 0.000 0.985 226 E CA -1.435 55.034 56.400 0.115 0.000 0.858 226 E CB 0.381 30.135 29.700 0.091 0.000 1.210 226 E HN 0.650 nan 8.360 nan 0.000 0.411 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.132 63.100 0.053 0.000 0.800 227 P CB 0.000 31.727 31.700 0.046 0.000 0.726