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 3d7s_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVcP NSNcISHAEP VSSSFAVRKR ANDIALKcKY cEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 T N 1.553 116.166 114.554 0.099 0.000 3.644 2 T HA -0.060 4.290 4.350 -0.000 0.000 0.398 2 T C -0.983 173.711 174.700 -0.010 0.000 0.764 2 T CA 0.706 62.831 62.100 0.043 0.000 2.124 2 T CB -1.404 67.458 68.868 -0.010 0.000 1.758 2 T HN 0.934 nan 8.240 nan 0.000 0.817 3 H N 1.536 120.606 119.070 -0.000 0.000 4.661 3 H HA 0.637 5.193 4.556 -0.000 0.000 0.141 3 H C 0.003 175.331 175.328 -0.000 0.000 1.436 3 H CA 0.598 56.646 56.048 -0.000 0.000 1.052 3 H CB 0.548 30.310 29.762 -0.000 0.000 1.383 3 H HN 0.625 nan 8.280 nan 0.000 0.422 4 D N 0.166 120.668 120.400 0.170 0.000 2.296 4 D HA 0.300 4.940 4.640 -0.000 0.000 0.224 4 D C -1.466 174.866 176.300 0.053 0.000 1.324 4 D CA -0.815 53.232 54.000 0.079 0.000 0.940 4 D CB 0.174 41.007 40.800 0.055 0.000 1.492 4 D HN 0.656 nan 8.370 nan 0.000 0.531 5 N N -0.382 118.341 118.700 0.038 0.000 4.397 5 N HA 0.290 5.030 4.740 -0.000 0.000 0.215 5 N C -1.668 173.852 175.510 0.016 0.000 1.272 5 N CA -0.867 52.196 53.050 0.021 0.000 0.813 5 N CB 0.933 39.428 38.487 0.014 0.000 1.493 5 N HN 0.197 nan 8.380 nan 0.000 0.466 6 K N -0.120 120.285 120.400 0.009 0.000 2.400 6 K HA 0.845 5.165 4.320 -0.000 0.000 0.246 6 K C -1.136 175.465 176.600 0.002 0.000 0.995 6 K CA -0.926 55.365 56.287 0.006 0.000 0.840 6 K CB 2.330 34.833 32.500 0.005 0.000 1.293 6 K HN 0.505 nan 8.250 nan 0.000 0.445 7 L N 0.535 121.758 121.223 0.001 0.000 2.933 7 L HA 0.201 4.541 4.340 -0.000 0.000 0.271 7 L C -0.919 175.951 176.870 -0.001 0.000 1.071 7 L CA -0.342 54.497 54.840 -0.002 0.000 0.938 7 L CB 2.113 44.169 42.059 -0.004 0.000 1.534 7 L HN 0.885 nan 8.230 nan 0.000 0.396 8 Q N 0.521 120.320 119.800 -0.002 0.000 2.181 8 Q HA 0.153 4.492 4.340 -0.000 0.000 0.244 8 Q C -0.502 175.497 176.000 -0.001 0.000 0.745 8 Q CA 0.640 56.442 55.803 -0.001 0.000 0.934 8 Q CB 0.586 29.322 28.738 -0.002 0.000 1.220 8 Q HN 0.454 nan 8.270 nan 0.000 0.478 9 V N -1.947 117.965 119.914 -0.003 0.000 3.204 9 V HA 0.871 4.990 4.120 -0.000 0.000 0.316 9 V C -0.228 175.865 176.094 -0.002 0.000 1.160 9 V CA -0.576 61.723 62.300 -0.002 0.000 1.044 9 V CB 2.003 33.824 31.823 -0.004 0.000 1.136 9 V HN 0.347 nan 8.190 nan 0.000 0.455 10 E N -0.730 119.470 120.200 -0.000 0.000 2.011 10 E HA 0.523 4.873 4.350 -0.000 0.000 0.233 10 E C -1.262 175.341 176.600 0.005 0.000 1.581 10 E CA -0.517 55.883 56.400 0.001 0.000 0.998 10 E CB 1.415 31.116 29.700 0.002 0.000 1.568 10 E HN 1.225 nan 8.360 nan 0.000 0.554 11 A N 2.036 124.862 122.820 0.010 0.000 2.410 11 A HA 0.423 4.743 4.320 -0.000 0.000 0.292 11 A C 0.257 177.857 177.584 0.026 0.000 1.232 11 A CA 0.023 52.070 52.037 0.018 0.000 0.893 11 A CB -0.908 18.105 19.000 0.022 0.000 1.131 11 A HN 0.360 nan 8.150 nan 0.000 0.530 12 I N 1.322 121.907 120.570 0.026 0.000 3.932 12 I HA 0.234 4.404 4.170 -0.000 0.000 0.256 12 I C 1.094 177.241 176.117 0.049 0.000 1.408 12 I CA -1.102 60.218 61.300 0.033 0.000 0.882 12 I CB 0.121 38.137 38.000 0.026 0.000 1.657 12 I HN 0.560 nan 8.210 nan 0.000 0.733 13 K N 0.480 120.911 120.400 0.052 0.000 2.171 13 K HA -0.075 4.245 4.320 -0.000 0.000 0.248 13 K C 0.487 177.136 176.600 0.081 0.000 1.068 13 K CA 0.488 56.816 56.287 0.068 0.000 0.777 13 K CB 0.059 32.594 32.500 0.058 0.000 1.061 13 K HN 0.365 nan 8.250 nan 0.000 0.535 14 R N -0.773 119.783 120.500 0.095 0.000 3.038 14 R HA 0.180 4.519 4.340 -0.000 0.000 0.263 14 R C 0.276 176.673 176.300 0.162 0.000 1.208 14 R CA 0.774 56.950 56.100 0.127 0.000 1.116 14 R CB -0.212 30.153 30.300 0.109 0.000 1.045 14 R HN 0.840 nan 8.270 nan 0.000 0.549 15 G N -0.586 108.403 108.800 0.315 0.000 2.746 15 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.685 15 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.685 15 G C -0.770 174.221 174.900 0.152 0.000 1.350 15 G CA -0.639 44.701 45.100 0.400 0.000 0.837 15 G HN 0.520 nan 8.290 nan 0.000 0.564 16 T N 0.025 114.502 114.554 -0.129 0.000 2.919 16 T HA 0.547 4.896 4.350 -0.000 0.000 0.302 16 T C 0.589 175.182 174.700 -0.178 0.000 1.031 16 T CA 0.177 62.013 62.100 -0.439 0.000 1.127 16 T CB 1.599 70.183 68.868 -0.474 0.000 0.952 16 T HN 1.190 nan 8.240 nan 0.000 0.540 17 V N 2.462 122.274 119.914 -0.169 0.000 3.130 17 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 17 V C -0.474 175.567 176.094 -0.087 0.000 1.158 17 V CA -1.047 61.199 62.300 -0.091 0.000 1.029 17 V CB 2.234 34.024 31.823 -0.054 0.000 1.057 17 V HN 0.768 nan 8.190 nan 0.000 0.436 18 I N 1.623 122.159 120.570 -0.058 0.000 2.474 18 I HA 0.514 4.684 4.170 -0.000 0.000 0.294 18 I C -1.214 174.888 176.117 -0.024 0.000 1.005 18 I CA -0.292 60.980 61.300 -0.047 0.000 1.113 18 I CB 2.009 39.982 38.000 -0.045 0.000 1.289 18 I HN 0.644 nan 8.210 nan 0.000 0.436 19 D N 4.603 125.000 120.400 -0.005 0.000 2.502 19 D HA 0.357 4.997 4.640 -0.000 0.000 0.249 19 D C -0.702 175.659 176.300 0.102 0.000 1.092 19 D CA 0.204 54.218 54.000 0.023 0.000 0.839 19 D CB 0.712 41.528 40.800 0.026 0.000 1.264 19 D HN 0.479 nan 8.370 nan 0.000 0.511 20 H N 2.901 121.963 119.070 -0.012 0.000 4.237 20 H HA -0.127 4.429 4.556 -0.000 0.000 0.290 20 H C -1.381 173.947 175.328 -0.001 0.000 0.689 20 H CA 0.408 56.452 56.048 -0.005 0.000 0.817 20 H CB -0.226 29.532 29.762 -0.007 0.000 1.217 20 H HN 0.361 nan 8.280 nan 0.000 0.320 21 I N 6.243 126.931 120.570 0.197 0.000 2.680 21 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 21 I C -2.138 174.066 176.117 0.144 0.000 1.244 21 I CA -1.652 59.731 61.300 0.138 0.000 1.042 21 I CB 1.937 39.979 38.000 0.070 0.000 1.277 21 I HN 0.218 nan 8.210 nan 0.000 0.423 22 P HA 0.150 nan 4.420 nan 0.000 0.280 22 P C -0.488 176.862 177.300 0.084 0.000 1.278 22 P CA -0.195 62.971 63.100 0.110 0.000 0.787 22 P CB 0.593 32.349 31.700 0.093 0.000 1.163 23 A N 0.289 123.152 122.820 0.071 0.000 2.327 23 A HA 0.274 4.594 4.320 -0.000 0.000 0.283 23 A C 0.453 178.078 177.584 0.068 0.000 1.127 23 A CA 0.011 52.084 52.037 0.061 0.000 0.810 23 A CB -0.195 18.835 19.000 0.049 0.000 1.066 23 A HN 0.570 nan 8.150 nan 0.000 0.492 24 Q N -0.655 119.190 119.800 0.075 0.000 2.305 24 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 24 Q C 0.650 176.706 176.000 0.093 0.000 0.663 24 Q CA 1.786 57.644 55.803 0.092 0.000 1.389 24 Q CB -1.557 27.227 28.738 0.077 0.000 1.566 24 Q HN 0.767 nan 8.270 nan 0.000 0.755 25 I N -0.908 119.712 120.570 0.084 0.000 3.645 25 I HA 0.075 4.245 4.170 -0.000 0.000 0.300 25 I C 2.112 178.264 176.117 0.058 0.000 1.260 25 I CA 1.148 62.492 61.300 0.073 0.000 1.365 25 I CB -0.224 37.835 38.000 0.099 0.000 1.077 25 I HN 0.252 nan 8.210 nan 0.000 0.439 26 G N 0.778 109.628 108.800 0.084 0.000 2.666 26 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.215 26 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.215 26 G C 1.643 176.617 174.900 0.123 0.000 1.294 26 G CA 0.821 45.974 45.100 0.088 0.000 0.811 26 G HN 0.304 nan 8.290 nan 0.000 0.594 27 F N 2.327 122.277 119.950 0.001 0.000 2.101 27 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 27 F C 2.410 178.206 175.800 -0.007 0.000 1.076 27 F CA 2.346 60.346 58.000 -0.001 0.000 1.248 27 F CB -0.765 38.235 39.000 -0.001 0.000 0.999 27 F HN 0.268 nan 8.300 nan 0.000 0.488 28 K N 0.247 120.487 120.400 -0.265 0.000 1.981 28 K HA -0.275 4.045 4.320 -0.000 0.000 0.228 28 K C 2.068 178.500 176.600 -0.280 0.000 1.050 28 K CA 2.886 58.928 56.287 -0.408 0.000 1.001 28 K CB -0.699 31.642 32.500 -0.265 0.000 0.738 28 K HN 0.367 nan 8.250 nan 0.000 0.447 29 L N 0.905 122.049 121.223 -0.130 0.000 2.230 29 L HA -0.291 4.049 4.340 -0.000 0.000 0.217 29 L C 2.220 179.153 176.870 0.105 0.000 1.090 29 L CA 1.091 55.947 54.840 0.026 0.000 0.771 29 L CB -0.762 41.254 42.059 -0.070 0.000 0.892 29 L HN 0.230 nan 8.230 nan 0.000 0.438 30 L N -0.671 120.569 121.223 0.028 0.000 1.950 30 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 30 L C 2.769 179.665 176.870 0.043 0.000 1.079 30 L CA 2.146 57.035 54.840 0.083 0.000 0.754 30 L CB -1.598 40.582 42.059 0.202 0.000 0.889 30 L HN 0.371 nan 8.230 nan 0.000 0.433 31 S N -0.408 115.247 115.700 -0.075 0.000 2.374 31 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 31 S C 2.031 176.553 174.600 -0.131 0.000 1.037 31 S CA 1.057 59.194 58.200 -0.105 0.000 1.024 31 S CB -0.891 62.137 63.200 -0.286 0.000 0.861 31 S HN 0.198 nan 8.310 nan 0.000 0.456 32 L N 0.226 121.328 121.223 -0.201 0.000 2.046 32 L HA 0.124 4.464 4.340 -0.000 0.000 0.208 32 L C 1.551 178.166 176.870 -0.425 0.000 1.077 32 L CA 1.751 56.392 54.840 -0.331 0.000 0.747 32 L CB -1.271 40.509 42.059 -0.464 0.000 0.896 32 L HN 0.351 nan 8.230 nan 0.000 0.432 33 F N -0.372 119.519 119.950 -0.100 0.000 2.639 33 F HA 0.205 4.733 4.527 0.000 0.000 0.302 33 F C 0.802 176.586 175.800 -0.027 0.000 1.097 33 F CA -0.601 57.368 58.000 -0.051 0.000 1.294 33 F CB -0.211 38.762 39.000 -0.046 0.000 1.027 33 F HN -0.070 nan 8.300 nan 0.000 0.550 34 K N 1.375 121.820 120.400 0.075 0.000 3.974 34 K HA -0.186 4.134 4.320 -0.000 0.000 0.280 34 K C -0.201 176.449 176.600 0.085 0.000 0.949 34 K CA 0.142 56.465 56.287 0.060 0.000 0.817 34 K CB -1.499 31.023 32.500 0.038 0.000 1.535 34 K HN 0.377 nan 8.250 nan 0.000 0.444 35 L N 1.294 122.572 121.223 0.092 0.000 3.001 35 L HA 0.086 4.426 4.340 -0.000 0.000 0.234 35 L C 0.939 177.849 176.870 0.067 0.000 1.321 35 L CA 0.435 55.322 54.840 0.078 0.000 1.138 35 L CB -0.310 41.794 42.059 0.075 0.000 1.503 35 L HN 0.604 nan 8.230 nan 0.000 0.487 36 T N -6.758 107.833 114.554 0.061 0.000 3.524 36 T HA 0.019 4.369 4.350 -0.000 0.000 0.300 36 T C 0.645 175.371 174.700 0.044 0.000 0.872 36 T CA -0.431 61.700 62.100 0.053 0.000 0.888 36 T CB 0.035 68.939 68.868 0.060 0.000 1.216 36 T HN -0.088 nan 8.240 nan 0.000 0.724 37 E N 3.278 123.504 120.200 0.043 0.000 2.651 37 E HA 0.276 4.626 4.350 -0.000 0.000 0.236 37 E C 0.843 177.463 176.600 0.033 0.000 1.422 37 E CA 0.350 56.771 56.400 0.035 0.000 1.534 37 E CB -0.520 29.201 29.700 0.035 0.000 1.381 37 E HN 0.846 nan 8.360 nan 0.000 0.435 38 T N -4.422 110.151 114.554 0.032 0.000 2.611 38 T HA 0.308 4.657 4.350 -0.000 0.000 0.269 38 T C -0.271 174.444 174.700 0.026 0.000 1.032 38 T CA -0.756 61.362 62.100 0.029 0.000 1.178 38 T CB 0.955 69.843 68.868 0.033 0.000 1.651 38 T HN -0.129 nan 8.240 nan 0.000 0.456 39 D N 0.086 120.501 120.400 0.025 0.000 2.563 39 D HA 0.231 4.871 4.640 -0.000 0.000 0.256 39 D C -0.306 176.008 176.300 0.023 0.000 1.400 39 D CA -0.109 53.904 54.000 0.022 0.000 0.800 39 D CB 1.000 41.810 40.800 0.018 0.000 1.145 39 D HN 0.314 nan 8.370 nan 0.000 0.501 40 Q N 0.893 120.710 119.800 0.028 0.000 2.199 40 Q HA 0.332 4.672 4.340 -0.000 0.000 0.232 40 Q C 0.381 176.399 176.000 0.030 0.000 0.969 40 Q CA -0.613 55.209 55.803 0.031 0.000 0.925 40 Q CB 1.053 29.815 28.738 0.039 0.000 1.198 40 Q HN 0.093 nan 8.270 nan 0.000 0.494 41 R N 0.879 121.398 120.500 0.032 0.000 2.402 41 R HA 0.125 4.465 4.340 -0.000 0.000 0.331 41 R C -0.590 175.728 176.300 0.030 0.000 1.040 41 R CA 0.447 56.564 56.100 0.029 0.000 0.980 41 R CB -0.480 29.838 30.300 0.029 0.000 0.967 41 R HN 0.614 nan 8.270 nan 0.000 0.440 42 I N 3.311 123.897 120.570 0.027 0.000 3.736 42 I HA 0.031 4.201 4.170 -0.000 0.000 0.338 42 I C 0.382 176.512 176.117 0.023 0.000 1.558 42 I CA -0.649 60.668 61.300 0.028 0.000 1.147 42 I CB 0.278 38.298 38.000 0.033 0.000 1.275 42 I HN 0.718 nan 8.210 nan 0.000 0.454 43 T N 1.407 115.972 114.554 0.019 0.000 2.928 43 T HA 0.381 4.731 4.350 -0.000 0.000 0.305 43 T C 0.236 174.943 174.700 0.012 0.000 1.035 43 T CA -0.108 62.000 62.100 0.013 0.000 1.145 43 T CB 1.410 70.285 68.868 0.011 0.000 0.963 43 T HN 0.285 nan 8.240 nan 0.000 0.545 44 I N -1.621 118.955 120.570 0.009 0.000 3.553 44 I HA 0.981 5.151 4.170 -0.000 0.000 0.310 44 I C -0.237 175.881 176.117 0.002 0.000 1.227 44 I CA -1.270 60.035 61.300 0.008 0.000 1.050 44 I CB 1.317 39.328 38.000 0.018 0.000 1.315 44 I HN 1.113 nan 8.210 nan 0.000 0.452 45 G N 1.082 109.883 108.800 0.003 0.000 2.443 45 G HA2 0.532 4.492 3.960 -0.000 0.000 0.303 45 G HA3 0.532 4.492 3.960 -0.000 0.000 0.303 45 G C -2.276 172.625 174.900 0.001 0.000 1.613 45 G CA -0.556 44.542 45.100 -0.002 0.000 0.879 45 G HN 0.509 nan 8.290 nan 0.000 0.632 46 L N 0.457 121.681 121.223 0.001 0.000 2.286 46 L HA 0.631 4.970 4.340 -0.000 0.000 0.265 46 L C 0.521 177.391 176.870 0.000 0.000 1.012 46 L CA -0.830 54.014 54.840 0.008 0.000 0.818 46 L CB 1.335 43.408 42.059 0.024 0.000 1.337 46 L HN 0.731 nan 8.230 nan 0.000 0.438 47 N N -0.072 118.630 118.700 0.002 0.000 2.714 47 N HA -0.188 4.551 4.740 -0.000 0.000 0.253 47 N C -1.341 174.163 175.510 -0.011 0.000 1.024 47 N CA 0.856 53.905 53.050 -0.001 0.000 0.726 47 N CB -1.623 36.867 38.487 0.005 0.000 0.908 47 N HN 0.495 nan 8.380 nan 0.000 0.542 48 L N -3.670 117.539 121.223 -0.023 0.000 2.410 48 L HA 0.894 5.234 4.340 -0.000 0.000 0.270 48 L C -2.705 174.138 176.870 -0.044 0.000 0.983 48 L CA -2.146 52.677 54.840 -0.028 0.000 0.822 48 L CB 1.991 44.033 42.059 -0.027 0.000 1.285 48 L HN -0.284 nan 8.230 nan 0.000 0.409 49 P HA 0.243 nan 4.420 nan 0.000 0.271 49 P C -0.008 177.256 177.300 -0.060 0.000 1.216 49 P CA -0.125 62.948 63.100 -0.045 0.000 0.771 49 P CB 1.447 33.133 31.700 -0.024 0.000 0.864 50 S N 1.811 117.460 115.700 -0.086 0.000 2.904 50 S HA 0.444 4.914 4.470 -0.000 0.000 0.260 50 S C 0.104 174.665 174.600 -0.066 0.000 1.000 50 S CA 0.337 58.484 58.200 -0.088 0.000 1.274 50 S CB -0.535 62.583 63.200 -0.136 0.000 1.196 50 S HN 0.763 nan 8.310 nan 0.000 0.678 51 G N 1.537 110.315 108.800 -0.037 0.000 2.491 51 G HA2 0.260 4.220 3.960 -0.000 0.000 0.508 51 G HA3 0.260 4.220 3.960 -0.000 0.000 0.508 51 G C -0.942 174.014 174.900 0.094 0.000 1.143 51 G CA -0.126 44.989 45.100 0.024 0.000 1.277 51 G HN 0.344 nan 8.290 nan 0.000 0.599 52 E N 0.381 120.626 120.200 0.076 0.000 2.310 52 E HA 0.295 4.645 4.350 -0.000 0.000 0.264 52 E C 1.216 177.852 176.600 0.060 0.000 1.309 52 E CA -0.109 56.358 56.400 0.113 0.000 0.900 52 E CB 0.189 29.998 29.700 0.182 0.000 1.496 52 E HN 0.849 nan 8.360 nan 0.000 0.433 53 M N -0.755 118.880 119.600 0.058 0.000 2.562 53 M HA 0.327 4.806 4.480 -0.000 0.000 0.257 53 M C 0.875 177.194 176.300 0.031 0.000 1.099 53 M CA 2.439 57.761 55.300 0.037 0.000 1.099 53 M CB 0.240 32.859 32.600 0.032 0.000 1.427 53 M HN 0.420 nan 8.290 nan 0.000 0.489 54 G N -0.487 108.334 108.800 0.036 0.000 4.120 54 G HA2 0.344 4.304 3.960 -0.000 0.000 0.195 54 G HA3 0.344 4.304 3.960 -0.000 0.000 0.195 54 G C -0.237 174.676 174.900 0.021 0.000 1.420 54 G CA -0.617 44.498 45.100 0.026 0.000 0.981 54 G HN 0.304 nan 8.290 nan 0.000 0.496 55 R N -0.355 120.164 120.500 0.031 0.000 2.930 55 R HA 0.894 5.233 4.340 -0.000 0.000 0.257 55 R C -0.802 175.504 176.300 0.011 0.000 1.107 55 R CA -0.660 55.451 56.100 0.018 0.000 0.999 55 R CB 1.915 32.231 30.300 0.026 0.000 1.209 55 R HN 0.282 nan 8.270 nan 0.000 0.486 56 K N 0.432 120.815 120.400 -0.029 0.000 2.636 56 K HA 0.269 4.589 4.320 -0.000 0.000 0.268 56 K C -1.869 174.688 176.600 -0.073 0.000 0.958 56 K CA -0.578 55.651 56.287 -0.097 0.000 0.875 56 K CB 1.469 33.764 32.500 -0.342 0.000 1.382 56 K HN 0.533 nan 8.250 nan 0.000 0.405 57 D N 2.859 123.233 120.400 -0.043 0.000 2.342 57 D HA 0.577 5.216 4.640 -0.000 0.000 0.243 57 D C -0.652 175.631 176.300 -0.028 0.000 1.019 57 D CA -0.284 53.706 54.000 -0.018 0.000 0.864 57 D CB 1.713 42.527 40.800 0.024 0.000 1.315 57 D HN 0.361 nan 8.370 nan 0.000 0.468 58 L N 1.263 122.472 121.223 -0.024 0.000 2.350 58 L HA 0.567 4.907 4.340 -0.000 0.000 0.260 58 L C -0.848 176.017 176.870 -0.010 0.000 1.015 58 L CA -0.996 53.830 54.840 -0.023 0.000 0.821 58 L CB 2.052 44.089 42.059 -0.036 0.000 1.370 58 L HN 0.134 nan 8.230 nan 0.000 0.416 59 I N 1.087 121.650 120.570 -0.012 0.000 3.002 59 I HA 0.514 4.683 4.170 -0.000 0.000 0.310 59 I C -0.626 175.484 176.117 -0.011 0.000 1.087 59 I CA -0.917 60.379 61.300 -0.008 0.000 1.017 59 I CB 2.046 40.038 38.000 -0.014 0.000 1.226 59 I HN 0.541 nan 8.210 nan 0.000 0.443 60 K N 4.080 124.478 120.400 -0.003 0.000 2.656 60 K HA 0.580 4.900 4.320 -0.000 0.000 0.253 60 K C -1.258 175.349 176.600 0.012 0.000 1.002 60 K CA -0.306 55.982 56.287 0.001 0.000 0.880 60 K CB 2.812 35.316 32.500 0.006 0.000 1.232 60 K HN 0.502 nan 8.250 nan 0.000 0.456 61 I N 0.882 121.461 120.570 0.015 0.000 3.108 61 I HA 0.457 4.627 4.170 -0.000 0.000 0.312 61 I C -1.237 174.916 176.117 0.059 0.000 1.095 61 I CA -0.649 60.671 61.300 0.034 0.000 1.000 61 I CB 2.319 40.339 38.000 0.033 0.000 1.229 61 I HN 0.698 nan 8.210 nan 0.000 0.454 62 E N 2.824 123.070 120.200 0.078 0.000 2.408 62 E HA 0.335 4.684 4.350 -0.000 0.000 0.275 62 E C -0.565 176.099 176.600 0.107 0.000 0.935 62 E CA -0.424 56.041 56.400 0.109 0.000 0.775 62 E CB 1.398 31.145 29.700 0.079 0.000 1.277 62 E HN 0.751 nan 8.360 nan 0.000 0.455 63 N N 0.188 118.958 118.700 0.116 0.000 2.972 63 N HA -0.125 4.614 4.740 -0.000 0.000 0.225 63 N C -1.044 174.525 175.510 0.099 0.000 0.883 63 N CA 1.743 54.831 53.050 0.063 0.000 1.010 63 N CB -0.974 37.536 38.487 0.038 0.000 1.052 63 N HN 0.531 nan 8.380 nan 0.000 0.598 64 T N 0.831 115.502 114.554 0.195 0.000 2.840 64 T HA 0.599 4.948 4.350 -0.000 0.000 0.287 64 T C -0.518 174.416 174.700 0.389 0.000 0.991 64 T CA -0.352 61.873 62.100 0.208 0.000 0.964 64 T CB 1.227 70.165 68.868 0.117 0.000 0.954 64 T HN 0.070 nan 8.240 nan 0.000 0.438 65 F N 3.054 123.003 119.950 -0.002 0.000 2.426 65 F HA 0.421 4.948 4.527 -0.000 0.000 0.348 65 F C 0.490 176.287 175.800 -0.006 0.000 1.124 65 F CA -1.314 56.682 58.000 -0.007 0.000 1.008 65 F CB 1.244 40.239 39.000 -0.009 0.000 1.139 65 F HN 0.227 nan 8.300 nan 0.000 0.452 66 L N 3.172 124.379 121.223 -0.027 0.000 2.499 66 L HA 0.074 4.414 4.340 -0.000 0.000 0.281 66 L C 0.301 177.175 176.870 0.008 0.000 1.234 66 L CA 0.634 55.456 54.840 -0.031 0.000 0.839 66 L CB 1.153 43.148 42.059 -0.106 0.000 1.104 66 L HN 0.557 nan 8.230 nan 0.000 0.500 67 S N 2.558 118.266 115.700 0.013 0.000 2.455 67 S HA 0.069 4.539 4.470 -0.000 0.000 0.278 67 S C 0.963 175.566 174.600 0.005 0.000 1.216 67 S CA -0.616 57.598 58.200 0.024 0.000 1.055 67 S CB 0.209 63.427 63.200 0.030 0.000 0.939 67 S HN 0.638 nan 8.310 nan 0.000 0.494 68 E N 3.856 124.063 120.200 0.010 0.000 2.492 68 E HA -0.192 4.158 4.350 -0.000 0.000 0.207 68 E C 0.494 177.092 176.600 -0.004 0.000 1.112 68 E CA 1.290 57.690 56.400 -0.001 0.000 0.910 68 E CB -0.389 29.318 29.700 0.011 0.000 0.852 68 E HN 0.925 nan 8.360 nan 0.000 0.593 69 D N -2.066 118.334 120.400 0.001 0.000 2.097 69 D HA -0.092 4.548 4.640 -0.000 0.000 0.325 69 D C 1.663 177.968 176.300 0.008 0.000 1.087 69 D CA -0.081 53.922 54.000 0.005 0.000 0.917 69 D CB -0.689 40.119 40.800 0.013 0.000 1.784 69 D HN -0.006 nan 8.370 nan 0.000 0.532 70 Q N 1.698 121.505 119.800 0.013 0.000 2.197 70 Q HA -0.242 4.098 4.340 -0.000 0.000 0.211 70 Q C 1.805 177.799 176.000 -0.010 0.000 0.993 70 Q CA 2.757 58.572 55.803 0.021 0.000 0.883 70 Q CB -0.246 28.505 28.738 0.021 0.000 0.916 70 Q HN 0.317 nan 8.270 nan 0.000 0.418 71 V N 1.583 121.477 119.914 -0.034 0.000 2.236 71 V HA -0.409 3.711 4.120 -0.000 0.000 0.255 71 V C 1.902 177.970 176.094 -0.044 0.000 1.068 71 V CA 2.356 64.620 62.300 -0.060 0.000 1.044 71 V CB -1.187 30.605 31.823 -0.051 0.000 0.653 71 V HN 0.490 nan 8.190 nan 0.000 0.448 72 D N 0.029 120.420 120.400 -0.015 0.000 2.156 72 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 72 D C 2.153 178.472 176.300 0.032 0.000 0.998 72 D CA 1.739 55.740 54.000 0.003 0.000 0.842 72 D CB -0.603 40.204 40.800 0.012 0.000 0.974 72 D HN 0.494 nan 8.370 nan 0.000 0.447 73 Q N 0.097 119.937 119.800 0.066 0.000 2.534 73 Q HA -0.151 4.189 4.340 -0.000 0.000 0.218 73 Q C 2.265 178.408 176.000 0.237 0.000 0.989 73 Q CA 0.697 56.589 55.803 0.149 0.000 0.903 73 Q CB -0.193 28.645 28.738 0.167 0.000 0.942 73 Q HN 0.516 nan 8.270 nan 0.000 0.501 74 L N -1.924 119.334 121.223 0.058 0.000 2.500 74 L HA 0.182 4.522 4.340 -0.000 0.000 0.219 74 L C 1.927 178.827 176.870 0.050 0.000 1.057 74 L CA 0.318 55.083 54.840 -0.125 0.000 0.854 74 L CB -0.695 41.124 42.059 -0.400 0.000 1.078 74 L HN -0.042 nan 8.230 nan 0.000 0.480 75 A N 1.603 124.438 122.820 0.024 0.000 3.077 75 A HA -0.352 3.968 4.320 -0.000 0.000 0.295 75 A C 1.896 179.494 177.584 0.024 0.000 0.664 75 A CA 2.236 54.279 52.037 0.010 0.000 1.358 75 A CB -1.173 17.817 19.000 -0.017 0.000 0.755 75 A HN 0.451 nan 8.150 nan 0.000 0.492 76 L N -3.171 118.008 121.223 -0.073 0.000 2.813 76 L HA -0.436 3.904 4.340 -0.000 0.000 0.202 76 L C 2.223 178.978 176.870 -0.192 0.000 1.590 76 L CA 3.262 57.981 54.840 -0.201 0.000 0.767 76 L CB -1.074 40.766 42.059 -0.365 0.000 1.228 76 L HN 0.743 nan 8.230 nan 0.000 0.411 77 Y N -0.091 120.223 120.300 0.023 0.000 2.097 77 Y HA -0.020 4.530 4.550 -0.001 0.000 0.282 77 Y C 1.783 177.692 175.900 0.014 0.000 1.152 77 Y CA 1.194 59.314 58.100 0.034 0.000 1.136 77 Y CB -0.539 37.962 38.460 0.068 0.000 0.975 77 Y HN 0.419 nan 8.280 nan 0.000 0.498 78 A N 0.440 123.353 122.820 0.156 0.000 2.774 78 A HA 0.330 4.650 4.320 -0.000 0.000 0.326 78 A C -1.788 175.808 177.584 0.019 0.000 1.478 78 A CA -1.422 50.663 52.037 0.081 0.000 1.099 78 A CB -0.243 18.797 19.000 0.067 0.000 1.148 78 A HN 0.114 nan 8.150 nan 0.000 0.519 79 P HA -0.221 nan 4.420 nan 0.000 0.214 79 P C 0.031 177.295 177.300 -0.060 0.000 1.099 79 P CA 1.571 64.643 63.100 -0.046 0.000 0.976 79 P CB 0.143 31.813 31.700 -0.049 0.000 0.774 80 Q N -0.963 118.785 119.800 -0.086 0.000 2.333 80 Q HA 0.699 5.039 4.340 -0.000 0.000 0.267 80 Q C -0.303 175.639 176.000 -0.096 0.000 1.012 80 Q CA -0.534 55.206 55.803 -0.105 0.000 0.824 80 Q CB 2.737 31.384 28.738 -0.151 0.000 1.290 80 Q HN 0.169 nan 8.270 nan 0.000 0.449 81 A N 1.105 123.899 122.820 -0.044 0.000 2.573 81 A HA 0.893 5.213 4.320 -0.000 0.000 0.310 81 A C -1.189 176.396 177.584 0.002 0.000 1.142 81 A CA -0.487 51.558 52.037 0.014 0.000 0.620 81 A CB 1.247 20.267 19.000 0.034 0.000 1.382 81 A HN 0.603 nan 8.150 nan 0.000 0.545 82 T N -1.283 113.276 114.554 0.007 0.000 2.853 82 T HA 0.562 4.912 4.350 -0.000 0.000 0.311 82 T C 0.183 174.861 174.700 -0.038 0.000 1.307 82 T CA -0.015 62.075 62.100 -0.016 0.000 1.019 82 T CB 1.258 70.123 68.868 -0.006 0.000 1.264 82 T HN 0.849 nan 8.240 nan 0.000 0.497 83 V N 0.184 120.062 119.914 -0.060 0.000 2.906 83 V HA 0.401 4.521 4.120 -0.000 0.000 0.221 83 V C 0.795 176.830 176.094 -0.099 0.000 1.147 83 V CA 0.112 62.356 62.300 -0.093 0.000 1.235 83 V CB -0.660 31.092 31.823 -0.119 0.000 1.000 83 V HN 1.092 nan 8.190 nan 0.000 0.510 84 N N 0.965 119.602 118.700 -0.105 0.000 2.792 84 N HA -0.127 4.613 4.740 -0.000 0.000 0.258 84 N C -0.321 175.100 175.510 -0.148 0.000 1.118 84 N CA 0.118 53.111 53.050 -0.094 0.000 0.672 84 N CB -0.502 37.952 38.487 -0.056 0.000 0.913 84 N HN 0.302 nan 8.380 nan 0.000 0.562 85 R N 0.706 121.060 120.500 -0.244 0.000 2.619 85 R HA 0.150 4.490 4.340 -0.000 0.000 0.268 85 R C 0.850 177.053 176.300 -0.162 0.000 0.990 85 R CA 0.599 56.412 56.100 -0.478 0.000 1.092 85 R CB 0.247 30.111 30.300 -0.726 0.000 0.935 85 R HN 0.333 nan 8.270 nan 0.000 0.415 86 I N 2.152 122.705 120.570 -0.028 0.000 2.479 86 I HA 0.136 4.305 4.170 -0.000 0.000 0.279 86 I C -0.340 175.985 176.117 0.346 0.000 1.102 86 I CA -0.558 60.829 61.300 0.146 0.000 1.196 86 I CB 0.829 38.882 38.000 0.087 0.000 1.427 86 I HN 0.352 nan 8.210 nan 0.000 0.503 87 D N 5.823 126.422 120.400 0.332 0.000 2.325 87 D HA 0.118 4.758 4.640 -0.000 0.000 0.251 87 D C 0.082 176.345 176.300 -0.061 0.000 1.196 87 D CA 0.356 54.431 54.000 0.125 0.000 0.866 87 D CB 0.535 41.378 40.800 0.072 0.000 1.101 87 D HN 0.324 nan 8.370 nan 0.000 0.476 88 N N 3.695 122.347 118.700 -0.079 0.000 2.456 88 N HA -0.316 4.424 4.740 -0.000 0.000 0.297 88 N C 0.588 175.923 175.510 -0.291 0.000 1.441 88 N CA 1.076 54.050 53.050 -0.126 0.000 0.649 88 N CB -0.441 37.948 38.487 -0.165 0.000 0.983 88 N HN 0.745 nan 8.380 nan 0.000 0.488 89 Y N -1.341 118.978 120.300 0.032 0.000 4.461 89 Y HA -0.417 4.133 4.550 -0.000 0.000 0.293 89 Y C -0.022 175.898 175.900 0.032 0.000 0.974 89 Y CA 2.403 60.520 58.100 0.029 0.000 2.253 89 Y CB -1.293 37.178 38.460 0.018 0.000 1.259 89 Y HN 0.669 nan 8.280 nan 0.000 0.513 90 E N -1.442 118.739 120.200 -0.031 0.000 2.454 90 E HA 0.653 5.002 4.350 -0.000 0.000 0.279 90 E C -0.738 175.852 176.600 -0.017 0.000 1.029 90 E CA -0.346 56.091 56.400 0.062 0.000 0.831 90 E CB 2.014 31.827 29.700 0.189 0.000 1.405 90 E HN 0.227 nan 8.360 nan 0.000 0.463 91 V N 1.162 121.086 119.914 0.016 0.000 2.902 91 V HA -0.009 4.111 4.120 -0.000 0.000 0.297 91 V C 0.705 176.789 176.094 -0.016 0.000 1.230 91 V CA 1.167 63.468 62.300 0.001 0.000 1.344 91 V CB 0.793 32.620 31.823 0.008 0.000 0.889 91 V HN 0.539 nan 8.190 nan 0.000 0.515 92 V N 2.807 122.714 119.914 -0.010 0.000 4.604 92 V HA 0.505 4.625 4.120 -0.000 0.000 0.603 92 V C 0.246 176.341 176.094 0.002 0.000 1.992 92 V CA 0.625 62.922 62.300 -0.005 0.000 2.587 92 V CB 0.359 32.182 31.823 0.000 0.000 1.028 92 V HN 1.202 nan 8.190 nan 0.000 0.534 93 G N 1.522 110.311 108.800 -0.019 0.000 3.411 93 G HA2 0.262 4.222 3.960 -0.000 0.000 0.298 93 G HA3 0.262 4.222 3.960 -0.000 0.000 0.298 93 G C -0.883 173.988 174.900 -0.047 0.000 3.379 93 G CA -0.640 44.442 45.100 -0.030 0.000 0.608 93 G HN 0.211 nan 8.290 nan 0.000 0.292 94 K N 1.561 121.942 120.400 -0.032 0.000 2.349 94 K HA 0.561 4.881 4.320 -0.000 0.000 0.289 94 K C 0.140 176.720 176.600 -0.034 0.000 1.064 94 K CA 0.022 56.290 56.287 -0.032 0.000 0.947 94 K CB 0.894 33.381 32.500 -0.020 0.000 1.007 94 K HN 0.411 nan 8.250 nan 0.000 0.478 95 S N 2.854 118.528 115.700 -0.043 0.000 2.638 95 S HA 0.605 5.075 4.470 -0.000 0.000 0.302 95 S C -0.750 173.827 174.600 -0.038 0.000 1.096 95 S CA -1.208 56.966 58.200 -0.042 0.000 0.953 95 S CB 1.700 64.866 63.200 -0.057 0.000 1.107 95 S HN 0.391 nan 8.310 nan 0.000 0.503 96 R N 1.258 121.737 120.500 -0.035 0.000 2.740 96 R HA 0.488 4.827 4.340 -0.000 0.000 0.273 96 R C -3.111 173.168 176.300 -0.036 0.000 0.998 96 R CA -2.260 53.819 56.100 -0.034 0.000 0.900 96 R CB 0.403 30.685 30.300 -0.030 0.000 1.223 96 R HN 0.463 nan 8.270 nan 0.000 0.466 97 P HA 0.104 nan 4.420 nan 0.000 0.267 97 P C -0.556 176.721 177.300 -0.037 0.000 1.328 97 P CA 0.215 63.292 63.100 -0.037 0.000 0.990 97 P CB 0.508 32.186 31.700 -0.037 0.000 1.168 98 S N 3.003 118.684 115.700 -0.032 0.000 2.537 98 S HA 0.452 4.922 4.470 -0.000 0.000 0.301 98 S C 0.136 174.721 174.600 -0.026 0.000 1.092 98 S CA -0.802 57.380 58.200 -0.030 0.000 1.048 98 S CB 0.697 63.882 63.200 -0.024 0.000 1.053 98 S HN 0.288 nan 8.310 nan 0.000 0.501 99 L N 4.674 125.880 121.223 -0.030 0.000 2.455 99 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 99 L C -1.968 174.897 176.870 -0.007 0.000 1.174 99 L CA -1.353 53.472 54.840 -0.025 0.000 0.869 99 L CB -0.025 42.012 42.059 -0.036 0.000 1.130 99 L HN 0.464 nan 8.230 nan 0.000 0.474 100 P HA 0.168 nan 4.420 nan 0.000 0.278 100 P C 0.176 177.490 177.300 0.023 0.000 1.258 100 P CA -0.602 62.511 63.100 0.022 0.000 0.811 100 P CB 0.834 32.560 31.700 0.045 0.000 1.063 101 E N 0.430 120.645 120.200 0.025 0.000 2.072 101 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 101 E C 0.535 177.159 176.600 0.040 0.000 0.985 101 E CA 1.364 57.779 56.400 0.024 0.000 0.801 101 E CB 0.099 29.810 29.700 0.019 0.000 0.750 101 E HN 0.452 nan 8.360 nan 0.000 0.452 102 R N -0.341 120.190 120.500 0.051 0.000 2.905 102 R HA 0.586 4.925 4.340 -0.000 0.000 0.260 102 R C -0.237 176.121 176.300 0.097 0.000 1.086 102 R CA -0.817 55.330 56.100 0.077 0.000 0.978 102 R CB 1.780 32.116 30.300 0.060 0.000 1.215 102 R HN -0.099 nan 8.270 nan 0.000 0.480 103 I N 1.938 122.589 120.570 0.135 0.000 2.563 103 I HA 0.226 4.395 4.170 -0.000 0.000 0.285 103 I C -1.059 175.159 176.117 0.169 0.000 1.123 103 I CA -0.569 60.822 61.300 0.152 0.000 1.059 103 I CB 1.840 39.931 38.000 0.152 0.000 1.229 103 I HN 0.505 nan 8.210 nan 0.000 0.442 104 D N 4.509 124.982 120.400 0.122 0.000 2.385 104 D HA 0.332 4.972 4.640 -0.000 0.000 0.254 104 D C 0.531 176.865 176.300 0.058 0.000 1.053 104 D CA -0.468 53.589 54.000 0.095 0.000 0.992 104 D CB 1.190 42.027 40.800 0.062 0.000 1.145 104 D HN 0.481 nan 8.370 nan 0.000 0.523 105 N N -1.238 117.488 118.700 0.043 0.000 2.758 105 N HA -0.253 4.486 4.740 -0.000 0.000 0.245 105 N C 1.049 176.533 175.510 -0.044 0.000 1.059 105 N CA 1.331 54.379 53.050 -0.003 0.000 0.900 105 N CB -1.189 37.283 38.487 -0.025 0.000 1.145 105 N HN 0.344 nan 8.380 nan 0.000 0.590 106 V N -4.149 115.749 119.914 -0.026 0.000 3.523 106 V HA 0.367 4.487 4.120 -0.000 0.000 0.255 106 V C 0.863 176.960 176.094 0.005 0.000 1.226 106 V CA 0.296 62.542 62.300 -0.090 0.000 1.092 106 V CB 0.022 31.736 31.823 -0.181 0.000 0.817 106 V HN 0.206 nan 8.190 nan 0.000 0.458 107 L N 0.835 122.125 121.223 0.111 0.000 2.391 107 L HA 0.802 5.142 4.340 -0.000 0.000 0.266 107 L C -0.579 176.428 176.870 0.227 0.000 1.035 107 L CA -1.067 53.841 54.840 0.113 0.000 0.877 107 L CB 1.928 43.963 42.059 -0.040 0.000 1.504 107 L HN 0.068 nan 8.230 nan 0.000 0.503 108 V N -2.076 117.954 119.914 0.194 0.000 2.555 108 V HA 0.209 4.329 4.120 -0.000 0.000 0.283 108 V C -0.263 175.996 176.094 0.275 0.000 1.020 108 V CA -1.037 61.389 62.300 0.209 0.000 0.883 108 V CB 0.787 32.659 31.823 0.082 0.000 1.030 108 V HN 0.903 nan 8.190 nan 0.000 0.448 109 c N 9.420 128.335 118.600 0.525 0.000 2.447 109 c HA 0.182 4.752 4.570 -0.000 0.000 0.402 109 c C -0.050 174.056 174.090 0.025 0.000 1.473 109 c CA 0.098 56.621 56.329 0.323 0.000 1.402 109 c CB -0.431 42.179 42.510 0.167 0.000 2.435 109 c HN 0.868 nan 8.230 nan 0.000 0.626 110 P HA -0.035 nan 4.420 nan 0.000 0.288 110 P C -0.185 177.061 177.300 -0.090 0.000 1.448 110 P CA 0.713 63.643 63.100 -0.283 0.000 0.764 110 P CB -0.486 30.903 31.700 -0.518 0.000 1.472 111 N N 0.923 119.672 118.700 0.082 0.000 2.457 111 N HA 0.039 4.779 4.740 -0.000 0.000 0.250 111 N C 1.149 176.745 175.510 0.144 0.000 0.982 111 N CA -0.241 52.933 53.050 0.207 0.000 0.941 111 N CB 0.979 39.664 38.487 0.330 0.000 1.120 111 N HN -0.157 nan 8.380 nan 0.000 0.505 112 S N 3.174 118.883 115.700 0.015 0.000 2.461 112 S HA -0.177 4.293 4.470 -0.000 0.000 0.246 112 S C 0.939 175.470 174.600 -0.116 0.000 1.007 112 S CA 1.143 59.260 58.200 -0.139 0.000 0.976 112 S CB -0.130 63.020 63.200 -0.084 0.000 0.763 112 S HN 0.605 nan 8.310 nan 0.000 0.508 113 N N 0.501 119.231 118.700 0.050 0.000 2.530 113 N HA 0.175 4.915 4.740 -0.000 0.000 0.216 113 N C 0.676 176.327 175.510 0.235 0.000 1.031 113 N CA 0.679 53.788 53.050 0.098 0.000 1.063 113 N CB -1.011 37.526 38.487 0.082 0.000 1.346 113 N HN 0.376 nan 8.380 nan 0.000 0.515 114 c N 2.050 120.777 118.600 0.211 0.000 2.983 114 c HA -0.195 4.374 4.570 -0.000 0.000 0.209 114 c C 1.945 176.084 174.090 0.082 0.000 1.508 114 c CA 0.290 56.726 56.329 0.178 0.000 2.001 114 c CB -2.540 40.094 42.510 0.207 0.000 1.368 114 c HN 0.532 nan 8.230 nan 0.000 0.429 115 I N 1.686 122.304 120.570 0.079 0.000 3.931 115 I HA -0.351 3.819 4.170 -0.000 0.000 0.141 115 I C 1.515 177.547 176.117 -0.141 0.000 0.590 115 I CA 2.661 63.953 61.300 -0.013 0.000 1.096 115 I CB -0.815 37.149 38.000 -0.060 0.000 0.947 115 I HN 0.936 nan 8.210 nan 0.000 0.238 116 S N -0.301 115.182 115.700 -0.363 0.000 2.671 116 S HA 0.197 4.667 4.470 -0.000 0.000 0.331 116 S C 0.309 174.546 174.600 -0.604 0.000 1.182 116 S CA 0.663 58.559 58.200 -0.508 0.000 1.276 116 S CB -0.088 62.741 63.200 -0.618 0.000 1.360 116 S HN 0.758 nan 8.310 nan 0.000 0.563 117 H N 1.945 120.945 119.070 -0.116 0.000 2.102 117 H HA 0.383 4.939 4.556 0.000 0.000 0.135 117 H C 1.812 177.102 175.328 -0.064 0.000 1.141 117 H CA 0.136 56.142 56.048 -0.071 0.000 1.136 117 H CB -0.356 29.377 29.762 -0.048 0.000 0.745 117 H HN 0.627 nan 8.280 nan 0.000 0.269 118 A N 0.899 123.761 122.820 0.070 0.000 2.251 118 A HA 0.091 4.411 4.320 -0.000 0.000 0.209 118 A C 0.057 177.627 177.584 -0.023 0.000 1.187 118 A CA 0.399 52.446 52.037 0.017 0.000 0.823 118 A CB 0.072 19.080 19.000 0.014 0.000 0.846 118 A HN 0.192 nan 8.150 nan 0.000 0.486 119 E N 1.240 121.403 120.200 -0.061 0.000 2.249 119 E HA 0.290 4.640 4.350 -0.000 0.000 0.280 119 E C -2.517 174.015 176.600 -0.112 0.000 1.016 119 E CA -2.626 53.715 56.400 -0.099 0.000 0.830 119 E CB 0.768 30.375 29.700 -0.154 0.000 1.081 119 E HN 0.149 nan 8.360 nan 0.000 0.395 120 P HA 0.050 nan 4.420 nan 0.000 0.256 120 P C -0.530 176.721 177.300 -0.080 0.000 1.688 120 P CA -0.009 63.050 63.100 -0.069 0.000 1.162 120 P CB -0.197 31.477 31.700 -0.043 0.000 1.870 121 V N -0.397 119.450 119.914 -0.110 0.000 3.178 121 V HA 0.645 4.765 4.120 -0.000 0.000 0.302 121 V C -0.260 175.790 176.094 -0.073 0.000 1.262 121 V CA -1.243 60.997 62.300 -0.099 0.000 1.030 121 V CB 1.703 33.396 31.823 -0.216 0.000 1.074 121 V HN 0.352 nan 8.190 nan 0.000 0.438 122 S N 1.239 116.940 115.700 0.002 0.000 2.513 122 S HA 0.542 5.012 4.470 -0.000 0.000 0.276 122 S C 0.272 174.910 174.600 0.064 0.000 1.254 122 S CA 0.194 58.406 58.200 0.021 0.000 1.053 122 S CB 0.864 64.085 63.200 0.035 0.000 0.958 122 S HN 2.062 nan 8.310 nan 0.000 0.491 123 S N 2.657 118.368 115.700 0.019 0.000 2.429 123 S HA 0.343 4.813 4.470 -0.000 0.000 0.292 123 S C 0.020 174.605 174.600 -0.026 0.000 1.183 123 S CA -0.646 57.547 58.200 -0.012 0.000 1.088 123 S CB 0.125 63.339 63.200 0.024 0.000 1.018 123 S HN 0.814 nan 8.310 nan 0.000 0.511 124 S N 3.467 119.086 115.700 -0.134 0.000 2.449 124 S HA 0.737 5.206 4.470 -0.000 0.000 0.310 124 S C -0.707 173.661 174.600 -0.387 0.000 1.096 124 S CA -0.709 57.403 58.200 -0.146 0.000 1.095 124 S CB 0.092 63.215 63.200 -0.127 0.000 1.007 124 S HN 0.609 nan 8.310 nan 0.000 0.474 125 F N 2.440 122.400 119.950 0.016 0.000 2.932 125 F HA 0.878 5.405 4.527 -0.001 0.000 0.267 125 F C 0.518 176.326 175.800 0.013 0.000 1.396 125 F CA -0.428 57.588 58.000 0.026 0.000 0.988 125 F CB 0.619 39.646 39.000 0.045 0.000 1.938 125 F HN 0.680 nan 8.300 nan 0.000 0.471 126 A N 0.116 123.118 122.820 0.304 0.000 2.511 126 A HA 0.569 4.889 4.320 -0.000 0.000 0.292 126 A C -1.780 175.877 177.584 0.121 0.000 1.045 126 A CA -0.578 51.549 52.037 0.150 0.000 0.870 126 A CB 0.144 19.205 19.000 0.101 0.000 1.361 126 A HN 0.300 nan 8.150 nan 0.000 0.396 127 V N 2.692 122.652 119.914 0.078 0.000 2.614 127 V HA 0.664 4.783 4.120 -0.000 0.000 0.291 127 V C 0.624 176.734 176.094 0.027 0.000 1.049 127 V CA 0.085 62.409 62.300 0.041 0.000 1.038 127 V CB 1.078 32.911 31.823 0.018 0.000 0.980 127 V HN 0.938 nan 8.190 nan 0.000 0.481 128 R N 3.919 124.429 120.500 0.018 0.000 2.522 128 R HA 0.469 4.808 4.340 -0.000 0.000 0.273 128 R C -1.307 174.993 176.300 0.000 0.000 1.133 128 R CA -0.707 55.400 56.100 0.011 0.000 0.969 128 R CB 1.761 32.074 30.300 0.022 0.000 1.235 128 R HN 0.797 nan 8.270 nan 0.000 0.433 129 K N 2.836 123.230 120.400 -0.010 0.000 2.295 129 K HA 0.490 4.810 4.320 -0.000 0.000 0.239 129 K C -0.331 176.264 176.600 -0.008 0.000 0.991 129 K CA -0.593 55.685 56.287 -0.016 0.000 0.845 129 K CB 1.843 34.321 32.500 -0.037 0.000 1.197 129 K HN 0.706 nan 8.250 nan 0.000 0.441 130 R N 0.674 121.170 120.500 -0.006 0.000 5.324 130 R HA 0.269 4.609 4.340 -0.000 0.000 0.103 130 R C 0.080 176.377 176.300 -0.004 0.000 0.980 130 R CA 0.904 57.003 56.100 -0.003 0.000 0.877 130 R CB 0.166 30.468 30.300 0.003 0.000 1.354 130 R HN 0.594 nan 8.270 nan 0.000 0.391 131 A N 0.077 122.898 122.820 0.003 0.000 1.766 131 A HA 0.203 4.523 4.320 -0.000 0.000 0.172 131 A C 0.785 178.376 177.584 0.012 0.000 1.489 131 A CA 0.070 52.108 52.037 0.003 0.000 1.662 131 A CB -0.306 18.695 19.000 0.001 0.000 1.591 131 A HN 0.322 nan 8.150 nan 0.000 0.804 132 N N 1.458 120.169 118.700 0.019 0.000 2.453 132 N HA 0.030 4.770 4.740 -0.000 0.000 0.183 132 N C -0.092 175.453 175.510 0.057 0.000 1.041 132 N CA 1.839 54.906 53.050 0.028 0.000 0.900 132 N CB -0.157 38.342 38.487 0.020 0.000 0.961 132 N HN 0.849 nan 8.380 nan 0.000 0.443 133 D N -2.144 118.298 120.400 0.071 0.000 3.522 133 D HA 0.197 4.837 4.640 -0.000 0.000 0.363 133 D C -1.255 175.108 176.300 0.105 0.000 1.509 133 D CA -0.665 53.429 54.000 0.157 0.000 0.907 133 D CB 0.660 41.565 40.800 0.175 0.000 1.485 133 D HN -0.274 nan 8.370 nan 0.000 0.560 134 I N 0.294 120.992 120.570 0.214 0.000 2.545 134 I HA 0.759 4.929 4.170 -0.000 0.000 0.292 134 I C -0.401 175.796 176.117 0.133 0.000 1.040 134 I CA -1.017 60.335 61.300 0.087 0.000 1.068 134 I CB 0.724 38.644 38.000 -0.134 0.000 1.251 134 I HN 0.787 nan 8.210 nan 0.000 0.424 135 A N 6.613 129.474 122.820 0.068 0.000 2.356 135 A HA 0.991 5.310 4.320 -0.000 0.000 0.323 135 A C -1.020 176.609 177.584 0.075 0.000 1.119 135 A CA -0.472 51.610 52.037 0.075 0.000 0.790 135 A CB 1.704 20.736 19.000 0.054 0.000 1.273 135 A HN 0.632 nan 8.150 nan 0.000 0.452 136 L N -0.909 120.383 121.223 0.115 0.000 2.493 136 L HA 0.633 4.973 4.340 -0.000 0.000 0.265 136 L C -0.510 176.540 176.870 0.300 0.000 0.954 136 L CA -0.730 54.212 54.840 0.169 0.000 0.844 136 L CB 1.692 43.806 42.059 0.091 0.000 1.302 136 L HN 0.624 nan 8.230 nan 0.000 0.405 137 K N 2.258 122.821 120.400 0.271 0.000 2.268 137 K HA 0.376 4.696 4.320 -0.000 0.000 0.276 137 K C -0.460 176.285 176.600 0.241 0.000 1.080 137 K CA -0.520 55.909 56.287 0.237 0.000 0.910 137 K CB 0.912 33.476 32.500 0.107 0.000 1.163 137 K HN 0.911 nan 8.250 nan 0.000 0.465 138 c N 5.910 124.696 118.600 0.309 0.000 2.255 138 c HA -0.053 4.517 4.570 -0.000 0.000 0.401 138 c C 1.926 175.942 174.090 -0.123 0.000 1.529 138 c CA 0.338 56.663 56.329 -0.006 0.000 1.418 138 c CB -0.837 41.792 42.510 0.198 0.000 2.522 138 c HN 1.010 nan 8.230 nan 0.000 0.616 139 K N 3.595 123.807 120.400 -0.313 0.000 2.152 139 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 139 K C 1.012 177.363 176.600 -0.415 0.000 1.048 139 K CA 2.107 58.180 56.287 -0.358 0.000 0.933 139 K CB -0.121 32.073 32.500 -0.510 0.000 0.721 139 K HN 0.908 nan 8.250 nan 0.000 0.447 140 Y N -0.262 119.951 120.300 -0.145 0.000 2.301 140 Y HA -0.101 4.450 4.550 0.000 0.000 0.295 140 Y C 2.586 178.460 175.900 -0.043 0.000 1.119 140 Y CA 0.993 59.037 58.100 -0.093 0.000 1.162 140 Y CB -0.262 38.127 38.460 -0.118 0.000 1.046 140 Y HN 0.313 nan 8.280 nan 0.000 0.538 141 c N -1.236 117.440 118.600 0.127 0.000 2.780 141 c HA 0.276 4.846 4.570 -0.000 0.000 0.267 141 c C 0.874 175.016 174.090 0.087 0.000 1.266 141 c CA -0.263 56.138 56.329 0.119 0.000 1.709 141 c CB -0.780 41.829 42.510 0.165 0.000 1.975 141 c HN 0.586 nan 8.230 nan 0.000 0.582 142 E N 0.424 120.661 120.200 0.061 0.000 2.586 142 E HA -0.163 4.186 4.350 -0.000 0.000 0.259 142 E C -0.745 175.890 176.600 0.059 0.000 1.107 142 E CA 0.597 57.022 56.400 0.042 0.000 0.754 142 E CB -0.799 28.910 29.700 0.016 0.000 1.335 142 E HN 0.687 nan 8.360 nan 0.000 0.411 143 K N 1.260 121.733 120.400 0.121 0.000 2.265 143 K HA 0.311 4.631 4.320 -0.000 0.000 0.267 143 K C -0.125 176.510 176.600 0.057 0.000 0.994 143 K CA -0.300 56.017 56.287 0.051 0.000 0.860 143 K CB 1.582 34.156 32.500 0.123 0.000 1.099 143 K HN 0.172 nan 8.250 nan 0.000 0.448 144 E N 2.864 122.975 120.200 -0.148 0.000 2.266 144 E HA 0.435 4.785 4.350 -0.000 0.000 0.277 144 E C -1.066 175.330 176.600 -0.340 0.000 1.018 144 E CA -0.407 55.959 56.400 -0.057 0.000 0.840 144 E CB 0.635 30.322 29.700 -0.021 0.000 1.082 144 E HN 0.250 nan 8.360 nan 0.000 0.395 145 F N 0.587 120.570 119.950 0.054 0.000 2.675 145 F HA 0.338 4.864 4.527 -0.001 0.000 0.324 145 F C 0.054 175.844 175.800 -0.016 0.000 1.106 145 F CA -0.962 57.044 58.000 0.010 0.000 0.970 145 F CB 1.611 40.606 39.000 -0.008 0.000 1.385 145 F HN 0.413 nan 8.300 nan 0.000 0.489 146 S N -0.239 115.565 115.700 0.174 0.000 2.541 146 S HA 0.190 4.660 4.470 -0.000 0.000 0.283 146 S C 0.937 175.528 174.600 -0.014 0.000 1.196 146 S CA -0.437 57.808 58.200 0.076 0.000 1.062 146 S CB 0.708 63.917 63.200 0.015 0.000 1.009 146 S HN 0.844 nan 8.310 nan 0.000 0.502 147 H N 3.180 122.220 119.070 -0.050 0.000 2.466 147 H HA -0.164 4.392 4.556 -0.000 0.000 0.297 147 H C 1.160 176.431 175.328 -0.095 0.000 1.113 147 H CA 1.959 57.941 56.048 -0.110 0.000 1.273 147 H CB -0.853 28.832 29.762 -0.128 0.000 1.371 147 H HN 0.712 nan 8.280 nan 0.000 0.528 148 N N 1.080 119.332 118.700 -0.746 0.000 2.028 148 N HA -0.132 4.607 4.740 -0.000 0.000 0.194 148 N C 2.324 177.705 175.510 -0.214 0.000 1.050 148 N CA 2.304 55.076 53.050 -0.463 0.000 0.848 148 N CB -0.112 38.145 38.487 -0.383 0.000 1.038 148 N HN 0.370 nan 8.380 nan 0.000 0.423 149 V N 0.324 120.154 119.914 -0.139 0.000 2.324 149 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 149 V C 2.447 178.453 176.094 -0.147 0.000 1.060 149 V CA 1.584 63.836 62.300 -0.079 0.000 1.042 149 V CB -1.168 30.681 31.823 0.044 0.000 0.650 149 V HN 0.043 nan 8.190 nan 0.000 0.450 150 V N 0.297 120.092 119.914 -0.199 0.000 2.515 150 V HA -0.022 4.098 4.120 -0.000 0.000 0.250 150 V C 1.511 177.498 176.094 -0.179 0.000 1.058 150 V CA 1.084 63.217 62.300 -0.277 0.000 1.064 150 V CB -0.700 30.880 31.823 -0.406 0.000 0.675 150 V HN 0.497 nan 8.190 nan 0.000 0.461 151 L N 1.308 122.452 121.223 -0.132 0.000 2.384 151 L HA 0.581 4.921 4.340 -0.000 0.000 0.258 151 L C 0.110 176.950 176.870 -0.050 0.000 1.266 151 L CA 0.373 55.175 54.840 -0.062 0.000 1.162 151 L CB -0.626 41.412 42.059 -0.036 0.000 1.375 151 L HN 0.378 nan 8.230 nan 0.000 0.420 152 A N 1.987 124.778 122.820 -0.048 0.000 2.325 152 A HA 0.276 4.596 4.320 -0.000 0.000 0.293 152 A C -1.697 175.863 177.584 -0.040 0.000 0.966 152 A CA -0.673 51.342 52.037 -0.036 0.000 0.541 152 A CB 0.456 19.434 19.000 -0.037 0.000 1.523 152 A HN 0.392 nan 8.150 nan 0.000 0.597 153 N N 0.000 118.683 118.700 -0.028 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 153 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667