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 1t61_1_D DATA FIRST_RESID 5 DATA SEQUENCE GFLVTRHSQT TDDPQcPPGT KILYHGYSLL YVQGNERAHG QDLGTAGScL DATA SEQUENCE RKFSTMPFLF cNINNVcNFA SRNDYSYWLS TPEPMPMSMA PITGENIRPF DATA SEQUENCE ISRcAVcEAP AMVMAVHSQT IQIPQcPTGW SSLWIGYSFV MHTSAGAEGS DATA SEQUENCE GQALASPGSc LEEFRSAPFI EcHGRGTcNY YANAYSFWLA TIERSEMFKK DATA SEQUENCE PTPSTLKAGE LRTHVSRcQV cMRR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 5 G C 0.000 174.785 174.900 -0.191 0.000 0.946 5 G CA 0.000 45.014 45.100 -0.144 0.000 0.502 6 F N 1.296 121.253 119.950 0.012 0.000 2.418 6 F HA 0.682 5.205 4.527 -0.008 0.000 0.341 6 F C 0.963 176.777 175.800 0.024 0.000 1.120 6 F CA -0.257 57.754 58.000 0.019 0.000 1.232 6 F CB 1.096 40.102 39.000 0.010 0.000 1.175 6 F HN 0.162 nan 8.300 nan 0.000 0.569 7 L N 2.656 124.004 121.223 0.209 0.000 2.371 7 L HA 0.789 5.124 4.340 -0.008 0.000 0.262 7 L C -1.089 175.865 176.870 0.140 0.000 1.006 7 L CA -1.150 53.771 54.840 0.136 0.000 0.818 7 L CB 2.267 44.381 42.059 0.091 0.000 1.354 7 L HN 0.390 nan 8.230 nan 0.000 0.415 8 V N 0.675 120.658 119.914 0.115 0.000 2.760 8 V HA 0.594 4.709 4.120 -0.008 0.000 0.309 8 V C -0.657 175.511 176.094 0.124 0.000 1.077 8 V CA 0.039 62.426 62.300 0.146 0.000 0.910 8 V CB 2.534 34.455 31.823 0.164 0.000 1.008 8 V HN 0.834 nan 8.190 nan 0.000 0.424 9 T N 6.903 121.546 114.554 0.148 0.000 2.824 9 T HA 0.609 4.954 4.350 -0.008 0.000 0.280 9 T C -0.535 174.185 174.700 0.033 0.000 0.995 9 T CA -0.414 61.697 62.100 0.018 0.000 1.009 9 T CB 1.266 70.135 68.868 0.001 0.000 0.955 9 T HN 0.777 nan 8.240 nan 0.000 0.452 10 R N 1.388 121.749 120.500 -0.231 0.000 2.686 10 R HA 0.405 4.740 4.340 -0.008 0.000 0.286 10 R C -1.188 174.778 176.300 -0.557 0.000 0.969 10 R CA -0.695 55.156 56.100 -0.415 0.000 0.898 10 R CB 0.950 30.981 30.300 -0.448 0.000 1.183 10 R HN 0.689 nan 8.270 nan 0.000 0.456 11 H N 1.578 120.542 119.070 -0.177 0.000 2.505 11 H HA 0.132 4.683 4.556 -0.008 0.000 0.338 11 H C 0.568 175.829 175.328 -0.112 0.000 1.057 11 H CA -0.249 55.759 56.048 -0.066 0.000 1.202 11 H CB 2.406 32.182 29.762 0.024 0.000 1.466 11 H HN 0.785 nan 8.280 nan 0.000 0.499 12 S N 2.005 117.720 115.700 0.024 0.000 2.436 12 S HA -0.114 4.351 4.470 -0.008 0.000 0.228 12 S C 0.733 175.348 174.600 0.026 0.000 1.014 12 S CA 0.380 58.571 58.200 -0.014 0.000 0.950 12 S CB 0.096 63.283 63.200 -0.022 0.000 0.784 12 S HN 0.760 nan 8.310 nan 0.000 0.504 13 Q N 0.966 120.814 119.800 0.080 0.000 2.494 13 Q HA -0.161 4.174 4.340 -0.008 0.000 0.266 13 Q C 0.113 176.143 176.000 0.050 0.000 1.053 13 Q CA 1.022 56.871 55.803 0.078 0.000 1.029 13 Q CB -2.552 26.220 28.738 0.057 0.000 1.423 13 Q HN 0.936 nan 8.270 nan 0.000 0.516 14 T N -6.317 108.260 114.554 0.037 0.000 2.681 14 T HA 0.452 4.797 4.350 -0.008 0.000 0.296 14 T C 0.910 175.612 174.700 0.003 0.000 1.157 14 T CA -0.151 61.953 62.100 0.007 0.000 1.025 14 T CB 1.437 70.296 68.868 -0.014 0.000 1.441 14 T HN 0.106 nan 8.240 nan 0.000 0.504 15 T N -1.702 112.838 114.554 -0.024 0.000 3.148 15 T HA 0.184 4.529 4.350 -0.008 0.000 0.253 15 T C -0.042 174.628 174.700 -0.050 0.000 1.134 15 T CA 0.133 62.215 62.100 -0.030 0.000 1.051 15 T CB -0.440 68.399 68.868 -0.048 0.000 0.959 15 T HN 0.581 nan 8.240 nan 0.000 0.525 16 D N 2.303 122.670 120.400 -0.055 0.000 2.193 16 D HA 0.287 4.922 4.640 -0.008 0.000 0.249 16 D C -0.525 175.713 176.300 -0.103 0.000 1.034 16 D CA -0.495 53.456 54.000 -0.081 0.000 0.902 16 D CB 1.133 41.892 40.800 -0.069 0.000 1.182 16 D HN 0.183 nan 8.370 nan 0.000 0.436 17 D N 2.303 122.598 120.400 -0.175 0.000 2.458 17 D HA 0.116 4.751 4.640 -0.008 0.000 0.243 17 D C -1.770 174.448 176.300 -0.136 0.000 1.146 17 D CA -0.674 53.181 54.000 -0.243 0.000 0.877 17 D CB 0.480 40.883 40.800 -0.663 0.000 1.176 17 D HN 0.118 nan 8.370 nan 0.000 0.461 18 P HA 0.089 nan 4.420 nan 0.000 0.274 18 P C -0.640 176.683 177.300 0.037 0.000 1.246 18 P CA -0.500 62.578 63.100 -0.036 0.000 0.795 18 P CB 1.051 32.700 31.700 -0.085 0.000 1.006 19 Q N 0.212 120.021 119.800 0.015 0.000 2.235 19 Q HA 0.347 4.683 4.340 -0.008 0.000 0.256 19 Q C -0.830 175.199 176.000 0.048 0.000 0.951 19 Q CA -0.662 55.177 55.803 0.060 0.000 0.890 19 Q CB 0.993 29.752 28.738 0.036 0.000 1.279 19 Q HN 0.456 nan 8.270 nan 0.000 0.444 20 c N 4.945 123.581 118.600 0.060 0.000 2.657 20 c HA 0.232 4.797 4.570 -0.008 0.000 0.420 20 c C -1.868 172.274 174.090 0.088 0.000 1.323 20 c CA -0.857 55.506 56.329 0.057 0.000 1.894 20 c CB -0.661 41.869 42.510 0.034 0.000 2.681 20 c HN 0.734 nan 8.230 nan 0.000 0.613 21 P HA 0.179 nan 4.420 nan 0.000 0.271 21 P C -2.563 174.799 177.300 0.103 0.000 1.233 21 P CA -0.739 62.461 63.100 0.167 0.000 0.789 21 P CB -0.259 31.597 31.700 0.261 0.000 0.951 22 P HA 0.115 nan 4.420 nan 0.000 0.267 22 P C 0.788 178.114 177.300 0.043 0.000 1.205 22 P CA 1.192 64.326 63.100 0.056 0.000 0.765 22 P CB 0.035 31.765 31.700 0.050 0.000 0.828 23 G N 1.432 110.250 108.800 0.031 0.000 2.175 23 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.244 23 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.244 23 G C 0.185 175.099 174.900 0.023 0.000 0.982 23 G CA 0.260 45.371 45.100 0.018 0.000 0.641 23 G HN 0.823 nan 8.290 nan 0.000 0.527 24 T N -1.914 112.663 114.554 0.038 0.000 2.907 24 T HA 0.736 5.081 4.350 -0.008 0.000 0.292 24 T C -0.475 174.245 174.700 0.034 0.000 1.043 24 T CA -0.154 61.971 62.100 0.041 0.000 1.003 24 T CB 2.431 71.336 68.868 0.061 0.000 1.084 24 T HN 0.880 nan 8.240 nan 0.000 0.483 25 K N 1.404 121.820 120.400 0.028 0.000 2.259 25 K HA 0.686 5.001 4.320 -0.008 0.000 0.252 25 K C -0.747 175.851 176.600 -0.003 0.000 0.936 25 K CA -1.109 55.189 56.287 0.018 0.000 0.810 25 K CB 1.697 34.211 32.500 0.022 0.000 1.143 25 K HN 0.517 nan 8.250 nan 0.000 0.427 26 I N 3.574 124.134 120.570 -0.017 0.000 2.692 26 I HA -0.024 4.141 4.170 -0.008 0.000 0.284 26 I C 0.216 176.300 176.117 -0.055 0.000 1.159 26 I CA -0.263 60.990 61.300 -0.077 0.000 1.423 26 I CB 0.386 38.339 38.000 -0.080 0.000 1.380 26 I HN 0.856 nan 8.210 nan 0.000 0.580 27 L N 6.721 127.886 121.223 -0.097 0.000 2.435 27 L HA 0.268 4.603 4.340 -0.008 0.000 0.195 27 L C -0.641 176.290 176.870 0.103 0.000 1.072 27 L CA -0.184 54.670 54.840 0.023 0.000 0.833 27 L CB -0.046 42.056 42.059 0.071 0.000 1.081 27 L HN 0.745 nan 8.230 nan 0.000 0.485 28 Y N -2.742 117.465 120.300 -0.154 0.000 2.702 28 Y HA 0.529 5.076 4.550 -0.006 0.000 0.336 28 Y C -1.250 174.478 175.900 -0.287 0.000 1.203 28 Y CA -1.547 56.465 58.100 -0.145 0.000 1.072 28 Y CB 0.673 39.115 38.460 -0.030 0.000 1.327 28 Y HN -0.071 nan 8.280 nan 0.000 0.456 29 H N 0.092 119.252 119.070 0.149 0.000 2.670 29 H HA 0.884 5.435 4.556 -0.009 0.000 0.361 29 H C 0.105 175.521 175.328 0.148 0.000 1.169 29 H CA -0.161 55.895 56.048 0.013 0.000 1.198 29 H CB 2.186 31.929 29.762 -0.032 0.000 1.700 29 H HN 1.097 nan 8.280 nan 0.000 0.542 30 G N -0.124 108.771 108.800 0.159 0.000 2.578 30 G HA2 0.253 4.208 3.960 -0.008 0.000 0.302 30 G HA3 0.253 4.208 3.960 -0.008 0.000 0.302 30 G C -1.949 172.916 174.900 -0.058 0.000 1.243 30 G CA -0.684 44.481 45.100 0.109 0.000 0.843 30 G HN 0.396 nan 8.290 nan 0.000 0.486 31 Y N 0.509 121.027 120.300 0.363 0.000 2.387 31 Y HA 0.554 5.100 4.550 -0.008 0.000 0.336 31 Y C 0.694 176.949 175.900 0.592 0.000 1.067 31 Y CA -0.497 57.851 58.100 0.413 0.000 1.114 31 Y CB 2.287 40.966 38.460 0.365 0.000 1.208 31 Y HN 0.263 nan 8.280 nan 0.000 0.458 32 S N 3.849 119.987 115.700 0.730 0.000 2.498 32 S HA 0.166 4.631 4.470 -0.008 0.000 0.314 32 S C -0.546 174.397 174.600 0.571 0.000 1.141 32 S CA -0.418 58.153 58.200 0.618 0.000 1.087 32 S CB -0.465 63.008 63.200 0.454 0.000 1.178 32 S HN 0.421 nan 8.310 nan 0.000 0.533 33 L N 4.999 126.400 121.223 0.296 0.000 2.290 33 L HA 0.381 4.716 4.340 -0.008 0.000 0.284 33 L C 0.561 177.345 176.870 -0.143 0.000 1.078 33 L CA -0.017 54.666 54.840 -0.261 0.000 0.815 33 L CB 0.820 42.635 42.059 -0.408 0.000 1.162 33 L HN 0.535 nan 8.230 nan 0.000 0.435 34 L N 6.124 127.236 121.223 -0.185 0.000 2.185 34 L HA 0.324 4.659 4.340 -0.008 0.000 0.198 34 L C -0.443 176.444 176.870 0.029 0.000 1.079 34 L CA 0.985 55.779 54.840 -0.077 0.000 0.780 34 L CB -0.131 41.866 42.059 -0.104 0.000 0.955 34 L HN 0.777 nan 8.230 nan 0.000 0.462 35 Y N -2.740 117.423 120.300 -0.228 0.000 2.741 35 Y HA 0.552 5.098 4.550 -0.007 0.000 0.339 35 Y C -1.145 174.735 175.900 -0.033 0.000 1.226 35 Y CA -1.569 56.431 58.100 -0.166 0.000 1.072 35 Y CB 0.182 38.550 38.460 -0.153 0.000 1.331 35 Y HN -0.082 nan 8.280 nan 0.000 0.453 36 V N -0.505 119.440 119.914 0.050 0.000 3.074 36 V HA 0.804 4.919 4.120 -0.008 0.000 0.314 36 V C -1.199 174.976 176.094 0.135 0.000 1.117 36 V CA -0.948 61.378 62.300 0.043 0.000 1.014 36 V CB 1.883 33.644 31.823 -0.104 0.000 1.057 36 V HN 1.045 nan 8.190 nan 0.000 0.438 37 Q N 0.399 120.331 119.800 0.220 0.000 2.269 37 Q HA 0.681 5.016 4.340 -0.008 0.000 0.263 37 Q C -0.650 175.536 176.000 0.311 0.000 0.983 37 Q CA -0.216 55.728 55.803 0.235 0.000 0.777 37 Q CB 1.806 30.685 28.738 0.234 0.000 1.273 37 Q HN 1.362 nan 8.270 nan 0.000 0.440 38 G N 2.624 111.504 108.800 0.133 0.000 2.590 38 G HA2 0.304 4.259 3.960 -0.008 0.000 0.310 38 G HA3 0.304 4.259 3.960 -0.008 0.000 0.310 38 G C -0.296 174.635 174.900 0.052 0.000 1.347 38 G CA -0.494 44.706 45.100 0.165 0.000 0.963 38 G HN 0.959 nan 8.290 nan 0.000 0.494 39 N N 1.902 120.615 118.700 0.023 0.000 2.735 39 N HA -0.227 4.508 4.740 -0.008 0.000 0.248 39 N C 0.461 175.975 175.510 0.006 0.000 1.083 39 N CA 0.776 53.792 53.050 -0.055 0.000 0.703 39 N CB -0.242 38.154 38.487 -0.152 0.000 1.005 39 N HN 0.782 nan 8.380 nan 0.000 0.550 40 E N -3.036 117.213 120.200 0.082 0.000 3.801 40 E HA -0.224 4.121 4.350 -0.008 0.000 0.319 40 E C -0.624 175.997 176.600 0.035 0.000 0.784 40 E CA 1.013 57.459 56.400 0.077 0.000 1.183 40 E CB -0.817 28.910 29.700 0.045 0.000 1.601 40 E HN 0.531 nan 8.360 nan 0.000 0.441 41 R N 0.182 120.700 120.500 0.029 0.000 2.445 41 R HA 0.690 5.025 4.340 -0.008 0.000 0.308 41 R C 0.115 176.438 176.300 0.039 0.000 0.961 41 R CA -0.011 56.094 56.100 0.007 0.000 0.862 41 R CB 1.730 32.017 30.300 -0.022 0.000 1.144 41 R HN 0.113 nan 8.270 nan 0.000 0.447 42 A N 2.014 124.860 122.820 0.043 0.000 2.316 42 A HA 0.431 4.746 4.320 -0.008 0.000 0.284 42 A C -0.781 176.866 177.584 0.106 0.000 1.115 42 A CA -0.160 51.947 52.037 0.118 0.000 0.812 42 A CB 0.432 19.470 19.000 0.063 0.000 1.064 42 A HN 0.764 nan 8.150 nan 0.000 0.489 43 H N 0.157 119.247 119.070 0.033 0.000 3.096 43 H HA 0.548 5.098 4.556 -0.009 0.000 0.335 43 H C -0.008 175.333 175.328 0.021 0.000 0.990 43 H CA 0.256 56.284 56.048 -0.033 0.000 1.393 43 H CB 0.942 30.658 29.762 -0.076 0.000 1.742 43 H HN 0.898 nan 8.280 nan 0.000 0.501 44 G N 2.432 110.963 108.800 -0.449 0.000 2.521 44 G HA2 0.484 4.439 3.960 -0.008 0.000 0.323 44 G HA3 0.484 4.439 3.960 -0.008 0.000 0.323 44 G C -1.143 173.494 174.900 -0.439 0.000 1.211 44 G CA -0.707 44.203 45.100 -0.317 0.000 0.979 44 G HN 0.533 nan 8.290 nan 0.000 0.490 45 Q N 0.264 119.943 119.800 -0.202 0.000 2.310 45 Q HA 0.207 4.543 4.340 -0.008 0.000 0.270 45 Q C -1.280 174.699 176.000 -0.035 0.000 1.025 45 Q CA -0.633 55.100 55.803 -0.117 0.000 0.772 45 Q CB 2.421 31.129 28.738 -0.051 0.000 1.253 45 Q HN 0.778 nan 8.270 nan 0.000 0.450 46 D N 2.010 122.402 120.400 -0.014 0.000 2.531 46 D HA -0.046 4.589 4.640 -0.008 0.000 0.239 46 D C 0.997 177.362 176.300 0.108 0.000 1.144 46 D CA 0.231 54.249 54.000 0.030 0.000 0.869 46 D CB 0.751 41.573 40.800 0.038 0.000 1.160 46 D HN 0.482 nan 8.370 nan 0.000 0.484 47 L N 3.244 124.549 121.223 0.138 0.000 2.450 47 L HA -0.015 4.320 4.340 -0.008 0.000 0.224 47 L C 2.182 179.282 176.870 0.384 0.000 1.149 47 L CA 0.911 55.902 54.840 0.252 0.000 0.816 47 L CB -0.181 41.985 42.059 0.179 0.000 0.932 47 L HN 0.632 nan 8.230 nan 0.000 0.449 48 G N -1.008 107.952 108.800 0.266 0.000 3.042 48 G HA2 -0.009 3.946 3.960 -0.008 0.000 0.212 48 G HA3 -0.009 3.946 3.960 -0.008 0.000 0.212 48 G C 0.683 175.701 174.900 0.196 0.000 1.166 48 G CA 0.508 45.762 45.100 0.257 0.000 0.767 48 G HN 0.365 nan 8.290 nan 0.000 0.546 49 T N -3.586 111.074 114.554 0.177 0.000 2.945 49 T HA 0.628 4.973 4.350 -0.008 0.000 0.286 49 T C 1.461 176.249 174.700 0.145 0.000 1.025 49 T CA 0.139 62.322 62.100 0.140 0.000 1.039 49 T CB 1.987 70.922 68.868 0.113 0.000 1.068 49 T HN 0.094 nan 8.240 nan 0.000 0.497 50 A N 0.956 123.855 122.820 0.132 0.000 2.070 50 A HA 0.193 4.509 4.320 -0.008 0.000 0.220 50 A C 2.300 180.008 177.584 0.207 0.000 1.159 50 A CA 1.479 53.613 52.037 0.162 0.000 0.656 50 A CB -1.475 17.643 19.000 0.197 0.000 0.800 50 A HN 1.140 nan 8.150 nan 0.000 0.453 51 G N -0.090 108.807 108.800 0.161 0.000 2.498 51 G HA2 -0.096 3.859 3.960 -0.008 0.000 0.219 51 G HA3 -0.096 3.859 3.960 -0.008 0.000 0.219 51 G C 1.564 176.553 174.900 0.149 0.000 1.119 51 G CA 1.316 46.502 45.100 0.143 0.000 0.766 51 G HN 0.878 nan 8.290 nan 0.000 0.552 52 S N -1.983 113.827 115.700 0.184 0.000 2.605 52 S HA 0.205 4.671 4.470 -0.008 0.000 0.217 52 S C 0.484 175.286 174.600 0.338 0.000 0.958 52 S CA -0.335 57.995 58.200 0.217 0.000 0.919 52 S CB -0.194 63.159 63.200 0.255 0.000 0.780 52 S HN 0.156 nan 8.310 nan 0.000 0.507 53 c N 2.446 121.237 118.600 0.318 0.000 2.386 53 c HA 0.625 5.190 4.570 -0.008 0.000 0.318 53 c C -0.563 173.808 174.090 0.468 0.000 1.128 53 c CA -1.008 55.542 56.329 0.367 0.000 1.438 53 c CB -0.904 41.711 42.510 0.175 0.000 1.987 53 c HN 0.635 nan 8.230 nan 0.000 0.426 54 L N 6.666 128.189 121.223 0.500 0.000 2.282 54 L HA 0.506 4.842 4.340 -0.008 0.000 0.288 54 L C 1.422 178.591 176.870 0.498 0.000 1.033 54 L CA -0.438 54.681 54.840 0.465 0.000 0.807 54 L CB 1.287 43.638 42.059 0.486 0.000 1.209 54 L HN 0.686 nan 8.230 nan 0.000 0.423 55 R N 1.425 122.128 120.500 0.339 0.000 2.120 55 R HA -0.055 4.280 4.340 -0.008 0.000 0.234 55 R C -0.066 176.466 176.300 0.387 0.000 1.123 55 R CA 1.079 57.355 56.100 0.293 0.000 0.975 55 R CB -0.034 30.329 30.300 0.106 0.000 0.866 55 R HN 0.504 nan 8.270 nan 0.000 0.446 56 K N 0.547 121.162 120.400 0.358 0.000 2.292 56 K HA 0.202 4.517 4.320 -0.008 0.000 0.257 56 K C -1.145 175.624 176.600 0.282 0.000 0.940 56 K CA -0.600 55.874 56.287 0.311 0.000 0.811 56 K CB 1.733 34.337 32.500 0.173 0.000 1.120 56 K HN -0.160 nan 8.250 nan 0.000 0.428 57 F N 1.442 121.323 119.950 -0.115 0.000 2.377 57 F HA 0.563 5.084 4.527 -0.009 0.000 0.328 57 F C -0.121 175.529 175.800 -0.250 0.000 1.094 57 F CA 0.056 57.781 58.000 -0.459 0.000 1.093 57 F CB 1.540 39.777 39.000 -1.272 0.000 1.214 57 F HN 0.463 nan 8.300 nan 0.000 0.518 58 S N 1.608 116.484 115.700 -1.373 0.000 2.578 58 S HA 0.191 4.656 4.470 -0.008 0.000 0.285 58 S C 0.291 174.305 174.600 -0.976 0.000 1.126 58 S CA -0.091 57.624 58.200 -0.808 0.000 0.878 58 S CB 0.751 63.825 63.200 -0.210 0.000 1.091 58 S HN 0.993 nan 8.310 nan 0.000 0.450 59 T N 0.962 115.191 114.554 -0.541 0.000 3.007 59 T HA 0.094 4.440 4.350 -0.008 0.000 0.270 59 T C 0.653 175.241 174.700 -0.186 0.000 1.107 59 T CA 0.961 62.898 62.100 -0.272 0.000 1.118 59 T CB -0.254 68.537 68.868 -0.128 0.000 0.889 59 T HN 0.424 nan 8.240 nan 0.000 0.506 60 M N 2.823 122.296 119.600 -0.212 0.000 1.960 60 M HA 0.405 4.880 4.480 -0.008 0.000 0.271 60 M C -2.591 173.660 176.300 -0.081 0.000 0.862 60 M CA -3.199 51.925 55.300 -0.293 0.000 0.854 60 M CB 1.981 34.281 32.600 -0.500 0.000 1.575 60 M HN -0.207 nan 8.290 nan 0.000 0.375 61 P HA 0.146 nan 4.420 nan 0.000 0.249 61 P C -0.610 176.861 177.300 0.285 0.000 1.229 61 P CA 0.426 63.634 63.100 0.181 0.000 0.788 61 P CB -0.326 31.533 31.700 0.265 0.000 1.072 62 F N -0.027 120.056 119.950 0.220 0.000 2.692 62 F HA 0.738 5.262 4.527 -0.005 0.000 0.320 62 F C -1.317 174.667 175.800 0.306 0.000 1.123 62 F CA -1.867 56.259 58.000 0.210 0.000 0.961 62 F CB 0.484 39.578 39.000 0.157 0.000 1.383 62 F HN -0.282 nan 8.300 nan 0.000 0.483 63 L N 0.206 121.717 121.223 0.480 0.000 2.403 63 L HA 0.916 5.251 4.340 -0.008 0.000 0.253 63 L C -1.247 175.873 176.870 0.415 0.000 1.045 63 L CA -1.378 53.674 54.840 0.354 0.000 0.845 63 L CB 1.663 43.868 42.059 0.244 0.000 1.447 63 L HN 0.877 nan 8.230 nan 0.000 0.411 64 F N -1.603 118.477 119.950 0.217 0.000 2.588 64 F HA 0.942 5.467 4.527 -0.003 0.000 0.314 64 F C -0.880 174.982 175.800 0.103 0.000 1.069 64 F CA -1.274 56.821 58.000 0.159 0.000 0.931 64 F CB 1.363 40.457 39.000 0.157 0.000 1.260 64 F HN 0.704 nan 8.300 nan 0.000 0.465 65 c N 2.443 121.224 118.600 0.302 0.000 2.707 65 c HA 0.744 5.309 4.570 -0.008 0.000 0.313 65 c C -0.508 173.722 174.090 0.233 0.000 1.209 65 c CA -0.658 55.772 56.329 0.169 0.000 1.635 65 c CB 1.515 44.079 42.510 0.090 0.000 2.206 65 c HN 0.996 nan 8.230 nan 0.000 0.485 66 N N 0.261 119.060 118.700 0.165 0.000 2.531 66 N HA 0.468 5.203 4.740 -0.008 0.000 0.290 66 N C 0.366 175.923 175.510 0.079 0.000 1.257 66 N CA -1.265 51.868 53.050 0.138 0.000 0.863 66 N CB 0.248 38.827 38.487 0.152 0.000 1.320 66 N HN 0.771 nan 8.380 nan 0.000 0.538 67 I N -3.579 117.027 120.570 0.061 0.000 3.083 67 I HA 0.072 4.237 4.170 -0.008 0.000 0.273 67 I C -0.018 176.120 176.117 0.034 0.000 1.297 67 I CA 0.849 62.173 61.300 0.040 0.000 1.452 67 I CB -0.420 37.598 38.000 0.030 0.000 1.078 67 I HN 0.250 nan 8.210 nan 0.000 0.484 68 N N 2.253 120.976 118.700 0.039 0.000 2.314 68 N HA 0.010 4.745 4.740 -0.008 0.000 0.200 68 N C -0.212 175.313 175.510 0.025 0.000 1.135 68 N CA 0.140 53.208 53.050 0.030 0.000 0.835 68 N CB -0.294 38.212 38.487 0.031 0.000 0.989 68 N HN 0.410 nan 8.380 nan 0.000 0.478 69 N N -0.016 118.701 118.700 0.028 0.000 2.758 69 N HA -0.144 4.592 4.740 -0.008 0.000 0.248 69 N C -1.188 174.330 175.510 0.013 0.000 1.076 69 N CA 0.424 53.487 53.050 0.020 0.000 0.696 69 N CB -1.343 37.152 38.487 0.014 0.000 0.979 69 N HN -0.014 nan 8.380 nan 0.000 0.550 70 V N 0.629 120.553 119.914 0.017 0.000 2.531 70 V HA 0.416 4.531 4.120 -0.008 0.000 0.301 70 V C 0.425 176.504 176.094 -0.024 0.000 1.034 70 V CA -0.647 61.652 62.300 -0.002 0.000 0.865 70 V CB 2.332 34.158 31.823 0.004 0.000 0.995 70 V HN 0.298 nan 8.190 nan 0.000 0.424 71 c N 4.181 122.743 118.600 -0.062 0.000 2.435 71 c HA 0.588 5.153 4.570 -0.008 0.000 0.333 71 c C 0.043 174.001 174.090 -0.221 0.000 1.202 71 c CA -0.889 55.363 56.329 -0.128 0.000 1.830 71 c CB 1.115 43.585 42.510 -0.067 0.000 2.326 71 c HN 0.843 nan 8.230 nan 0.000 0.507 72 N N 1.336 119.749 118.700 -0.480 0.000 2.346 72 N HA 0.464 5.199 4.740 -0.008 0.000 0.289 72 N C -1.543 173.754 175.510 -0.356 0.000 1.027 72 N CA -0.277 52.480 53.050 -0.488 0.000 0.864 72 N CB 1.976 40.002 38.487 -0.767 0.000 1.370 72 N HN 0.666 nan 8.380 nan 0.000 0.481 73 F N 2.125 121.912 119.950 -0.272 0.000 2.444 73 F HA 0.495 5.018 4.527 -0.007 0.000 0.342 73 F C 0.743 176.447 175.800 -0.159 0.000 1.121 73 F CA -0.609 57.274 58.000 -0.195 0.000 0.997 73 F CB 1.001 39.916 39.000 -0.141 0.000 1.130 73 F HN 0.693 nan 8.300 nan 0.000 0.454 74 A N 3.612 125.871 122.820 -0.934 0.000 2.783 74 A HA -0.228 4.087 4.320 -0.008 0.000 0.292 74 A C 0.637 177.997 177.584 -0.372 0.000 1.495 74 A CA 1.268 52.839 52.037 -0.777 0.000 0.787 74 A CB -2.291 16.062 19.000 -1.078 0.000 1.017 74 A HN 0.780 nan 8.150 nan 0.000 0.516 75 S N -1.739 113.825 115.700 -0.226 0.000 2.651 75 S HA 0.431 4.897 4.470 -0.008 0.000 0.246 75 S C 0.607 175.207 174.600 0.001 0.000 1.039 75 S CA 0.329 58.464 58.200 -0.109 0.000 1.013 75 S CB 0.350 63.486 63.200 -0.108 0.000 0.861 75 S HN 0.797 nan 8.310 nan 0.000 0.485 76 R N 1.236 121.751 120.500 0.026 0.000 2.873 76 R HA 0.385 4.720 4.340 -0.008 0.000 0.093 76 R C -1.065 175.225 176.300 -0.016 0.000 0.634 76 R CA -0.352 55.792 56.100 0.074 0.000 0.452 76 R CB 0.309 30.741 30.300 0.221 0.000 0.377 76 R HN 0.156 nan 8.270 nan 0.000 0.326 77 N N 0.752 119.443 118.700 -0.015 0.000 2.651 77 N HA 0.178 4.913 4.740 -0.008 0.000 0.277 77 N C -1.790 173.645 175.510 -0.126 0.000 1.787 77 N CA -0.198 52.785 53.050 -0.111 0.000 0.818 77 N CB 0.800 39.229 38.487 -0.097 0.000 1.316 77 N HN 0.231 nan 8.380 nan 0.000 0.503 78 D N 0.120 120.477 120.400 -0.072 0.000 2.387 78 D HA 0.337 4.972 4.640 -0.008 0.000 0.255 78 D C -0.544 175.744 176.300 -0.020 0.000 1.081 78 D CA 0.309 54.367 54.000 0.096 0.000 0.994 78 D CB 1.045 42.011 40.800 0.277 0.000 1.127 78 D HN 0.104 nan 8.370 nan 0.000 0.513 79 Y N -0.777 119.617 120.300 0.156 0.000 2.602 79 Y HA 0.493 5.038 4.550 -0.007 0.000 0.342 79 Y C 0.247 176.155 175.900 0.013 0.000 1.029 79 Y CA -1.019 57.076 58.100 -0.008 0.000 1.080 79 Y CB 1.752 40.154 38.460 -0.097 0.000 1.284 79 Y HN 0.230 nan 8.280 nan 0.000 0.485 80 S N -0.109 115.553 115.700 -0.063 0.000 2.540 80 S HA 0.766 5.231 4.470 -0.008 0.000 0.275 80 S C -1.952 172.417 174.600 -0.386 0.000 1.123 80 S CA -0.875 57.272 58.200 -0.088 0.000 0.907 80 S CB 1.114 64.380 63.200 0.109 0.000 1.081 80 S HN 0.506 nan 8.310 nan 0.000 0.476 81 Y N 0.429 120.461 120.300 -0.447 0.000 2.425 81 Y HA 0.701 5.247 4.550 -0.007 0.000 0.344 81 Y C -1.029 174.648 175.900 -0.372 0.000 0.969 81 Y CA -0.574 57.346 58.100 -0.300 0.000 1.052 81 Y CB 1.596 39.680 38.460 -0.627 0.000 1.215 81 Y HN 0.793 nan 8.280 nan 0.000 0.451 82 W N 3.038 124.482 121.300 0.239 0.000 2.936 82 W HA 0.654 5.309 4.660 -0.009 0.000 0.338 82 W C -1.188 175.477 176.519 0.244 0.000 1.121 82 W CA -0.980 56.505 57.345 0.235 0.000 1.209 82 W CB 1.006 30.635 29.460 0.282 0.000 1.420 82 W HN 0.226 nan 8.180 nan 0.000 0.516 83 L N 2.968 124.431 121.223 0.401 0.000 2.485 83 L HA 0.229 4.565 4.340 -0.008 0.000 0.275 83 L C 0.914 177.972 176.870 0.314 0.000 1.207 83 L CA 0.315 55.327 54.840 0.287 0.000 0.855 83 L CB 0.324 42.465 42.059 0.136 0.000 1.114 83 L HN 0.610 nan 8.230 nan 0.000 0.485 84 S N 0.372 116.234 115.700 0.270 0.000 2.739 84 S HA 0.703 5.168 4.470 -0.008 0.000 0.306 84 S C -0.180 174.532 174.600 0.187 0.000 1.115 84 S CA -0.563 57.792 58.200 0.259 0.000 0.985 84 S CB 1.939 65.342 63.200 0.338 0.000 1.133 84 S HN 0.674 nan 8.310 nan 0.000 0.541 85 T N -2.274 112.376 114.554 0.160 0.000 2.910 85 T HA 0.578 4.923 4.350 -0.008 0.000 0.279 85 T C -2.180 172.547 174.700 0.045 0.000 0.989 85 T CA -1.818 60.322 62.100 0.067 0.000 0.968 85 T CB 0.673 69.540 68.868 -0.002 0.000 1.135 85 T HN 0.493 nan 8.240 nan 0.000 0.562 86 P HA 0.169 nan 4.420 nan 0.000 0.253 86 P C 0.109 177.362 177.300 -0.078 0.000 1.260 86 P CA -0.001 63.076 63.100 -0.038 0.000 0.800 86 P CB -0.184 31.490 31.700 -0.043 0.000 1.162 87 E N 3.557 123.670 120.200 -0.144 0.000 2.585 87 E HA 0.021 4.366 4.350 -0.008 0.000 0.252 87 E C -1.769 174.744 176.600 -0.146 0.000 0.981 87 E CA -1.700 54.520 56.400 -0.300 0.000 0.943 87 E CB -0.135 29.093 29.700 -0.787 0.000 0.923 87 E HN 0.230 nan 8.360 nan 0.000 0.486 88 P HA -0.063 nan 4.420 nan 0.000 0.269 88 P C -0.200 177.192 177.300 0.153 0.000 1.215 88 P CA -0.156 62.940 63.100 -0.006 0.000 0.780 88 P CB 0.589 32.272 31.700 -0.030 0.000 0.898 89 M N 3.427 123.094 119.600 0.111 0.000 2.248 89 M HA 0.156 4.631 4.480 -0.008 0.000 0.345 89 M C -2.058 174.329 176.300 0.145 0.000 1.243 89 M CA -1.249 54.160 55.300 0.183 0.000 1.090 89 M CB -0.175 32.434 32.600 0.015 0.000 1.683 89 M HN 0.192 nan 8.290 nan 0.000 0.450 90 P HA -0.026 nan 4.420 nan 0.000 0.266 90 P C 0.196 177.525 177.300 0.049 0.000 1.193 90 P CA 0.388 63.554 63.100 0.110 0.000 0.770 90 P CB 0.496 32.246 31.700 0.083 0.000 0.836 91 M N 1.292 120.913 119.600 0.036 0.000 2.159 91 M HA -0.176 4.299 4.480 -0.008 0.000 0.263 91 M C 1.935 178.241 176.300 0.010 0.000 1.063 91 M CA 2.229 57.539 55.300 0.016 0.000 1.110 91 M CB -0.700 31.908 32.600 0.013 0.000 1.374 91 M HN 0.427 nan 8.290 nan 0.000 0.411 92 S N 0.015 115.721 115.700 0.011 0.000 2.447 92 S HA -0.048 4.417 4.470 -0.008 0.000 0.233 92 S C 1.360 175.958 174.600 -0.004 0.000 1.006 92 S CA 0.932 59.134 58.200 0.004 0.000 0.957 92 S CB -0.445 62.757 63.200 0.004 0.000 0.773 92 S HN 0.610 nan 8.310 nan 0.000 0.507 93 M N -0.828 118.768 119.600 -0.007 0.000 2.899 93 M HA -0.183 4.293 4.480 -0.008 0.000 0.195 93 M C 0.310 176.582 176.300 -0.046 0.000 0.603 93 M CA 0.547 55.832 55.300 -0.025 0.000 0.712 93 M CB -2.211 30.376 32.600 -0.021 0.000 2.569 93 M HN 0.581 nan 8.290 nan 0.000 0.406 94 A N -0.175 122.625 122.820 -0.034 0.000 2.279 94 A HA 0.792 5.107 4.320 -0.008 0.000 0.303 94 A C -2.247 175.301 177.584 -0.060 0.000 1.108 94 A CA -1.262 50.754 52.037 -0.035 0.000 0.830 94 A CB 0.238 19.229 19.000 -0.015 0.000 1.106 94 A HN 0.075 nan 8.150 nan 0.000 0.493 95 P HA 0.188 nan 4.420 nan 0.000 0.266 95 P C -0.837 176.412 177.300 -0.084 0.000 1.193 95 P CA 0.346 63.410 63.100 -0.060 0.000 0.770 95 P CB 0.181 31.896 31.700 0.024 0.000 0.836 96 I N 1.704 122.180 120.570 -0.158 0.000 2.499 96 I HA 0.461 4.627 4.170 -0.008 0.000 0.296 96 I C 0.934 176.991 176.117 -0.100 0.000 0.992 96 I CA 0.311 61.515 61.300 -0.160 0.000 1.297 96 I CB 1.110 38.898 38.000 -0.355 0.000 1.410 96 I HN 0.361 nan 8.210 nan 0.000 0.507 97 T N 0.956 115.478 114.554 -0.055 0.000 2.883 97 T HA 0.786 5.131 4.350 -0.008 0.000 0.296 97 T C 0.323 175.011 174.700 -0.020 0.000 1.117 97 T CA -0.307 61.773 62.100 -0.033 0.000 1.006 97 T CB 1.317 70.173 68.868 -0.020 0.000 1.191 97 T HN 1.240 nan 8.240 nan 0.000 0.508 98 G N 1.649 110.441 108.800 -0.013 0.000 2.614 98 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.303 98 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.303 98 G C 0.786 175.675 174.900 -0.018 0.000 1.270 98 G CA 0.675 45.770 45.100 -0.007 0.000 0.988 98 G HN 0.866 nan 8.290 nan 0.000 0.551 99 E N 1.365 121.556 120.200 -0.015 0.000 2.265 99 E HA -0.095 4.250 4.350 -0.008 0.000 0.196 99 E C 2.277 178.867 176.600 -0.017 0.000 0.996 99 E CA 1.113 57.499 56.400 -0.024 0.000 0.832 99 E CB -0.338 29.354 29.700 -0.012 0.000 0.756 99 E HN 0.518 nan 8.360 nan 0.000 0.491 100 N N 0.663 119.368 118.700 0.009 0.000 2.520 100 N HA -0.059 4.676 4.740 -0.008 0.000 0.185 100 N C 1.839 177.427 175.510 0.130 0.000 1.068 100 N CA 0.467 53.555 53.050 0.063 0.000 0.911 100 N CB 0.026 38.553 38.487 0.067 0.000 0.961 100 N HN 0.299 nan 8.380 nan 0.000 0.446 101 I N 0.651 121.231 120.570 0.016 0.000 2.406 101 I HA -0.135 4.030 4.170 -0.008 0.000 0.249 101 I C 2.584 178.665 176.117 -0.060 0.000 1.122 101 I CA 0.376 61.658 61.300 -0.031 0.000 1.431 101 I CB -0.108 37.787 38.000 -0.175 0.000 1.087 101 I HN 0.013 nan 8.210 nan 0.000 0.424 102 R N 1.486 121.882 120.500 -0.174 0.000 2.113 102 R HA -0.203 4.132 4.340 -0.008 0.000 0.244 102 R C -0.601 175.635 176.300 -0.108 0.000 1.142 102 R CA 2.132 58.097 56.100 -0.225 0.000 0.953 102 R CB -1.199 29.011 30.300 -0.150 0.000 0.860 102 R HN 0.215 nan 8.270 nan 0.000 0.438 103 P HA -0.115 nan 4.420 nan 0.000 0.223 103 P C 0.228 177.369 177.300 -0.265 0.000 1.144 103 P CA 1.197 64.186 63.100 -0.185 0.000 0.783 103 P CB 0.023 31.556 31.700 -0.279 0.000 0.771 104 F N -1.657 118.238 119.950 -0.091 0.000 2.754 104 F HA 0.102 4.624 4.527 -0.009 0.000 0.297 104 F C 1.135 176.909 175.800 -0.043 0.000 1.122 104 F CA 0.008 57.981 58.000 -0.045 0.000 1.400 104 F CB -0.057 38.910 39.000 -0.054 0.000 1.117 104 F HN -0.219 nan 8.300 nan 0.000 0.587 105 I N 0.375 120.968 120.570 0.038 0.000 2.342 105 I HA 0.104 4.269 4.170 -0.008 0.000 0.291 105 I C 0.758 176.966 176.117 0.151 0.000 1.010 105 I CA -0.571 60.751 61.300 0.036 0.000 1.308 105 I CB 0.661 38.486 38.000 -0.291 0.000 1.400 105 I HN -0.135 nan 8.210 nan 0.000 0.488 106 S N 7.297 123.132 115.700 0.224 0.000 2.572 106 S HA 0.273 4.738 4.470 -0.008 0.000 0.279 106 S C 0.288 175.035 174.600 0.245 0.000 1.341 106 S CA -0.342 57.984 58.200 0.211 0.000 1.043 106 S CB 0.578 63.915 63.200 0.228 0.000 0.887 106 S HN 0.460 nan 8.310 nan 0.000 0.516 107 R N 1.153 121.737 120.500 0.140 0.000 2.674 107 R HA 0.662 4.997 4.340 -0.008 0.000 0.266 107 R C -0.241 176.124 176.300 0.108 0.000 1.016 107 R CA -0.525 55.611 56.100 0.061 0.000 1.062 107 R CB 0.797 31.060 30.300 -0.062 0.000 1.142 107 R HN 0.903 nan 8.270 nan 0.000 0.517 108 c N -1.955 116.684 118.600 0.065 0.000 3.236 108 c HA 0.969 5.534 4.570 -0.008 0.000 0.312 108 c C -0.654 173.407 174.090 -0.049 0.000 1.374 108 c CA -1.225 55.074 56.329 -0.050 0.000 1.455 108 c CB 1.488 43.935 42.510 -0.105 0.000 1.834 108 c HN 0.826 nan 8.230 nan 0.000 0.460 109 A N 0.496 123.194 122.820 -0.202 0.000 2.398 109 A HA 0.753 5.068 4.320 -0.008 0.000 0.301 109 A C -1.233 176.117 177.584 -0.390 0.000 1.041 109 A CA -0.374 51.468 52.037 -0.324 0.000 0.711 109 A CB 1.247 20.134 19.000 -0.187 0.000 1.240 109 A HN 1.331 nan 8.150 nan 0.000 0.420 110 V N 1.798 121.366 119.914 -0.576 0.000 2.370 110 V HA 0.390 4.506 4.120 -0.008 0.000 0.279 110 V C -0.253 175.678 176.094 -0.272 0.000 1.029 110 V CA -0.339 61.703 62.300 -0.430 0.000 0.870 110 V CB 0.608 32.043 31.823 -0.647 0.000 0.984 110 V HN 0.996 nan 8.190 nan 0.000 0.451 111 c N 3.819 122.351 118.600 -0.114 0.000 2.493 111 c HA 0.560 5.125 4.570 -0.008 0.000 0.326 111 c C 0.193 174.294 174.090 0.018 0.000 1.200 111 c CA -1.022 55.281 56.329 -0.044 0.000 1.739 111 c CB 1.246 43.757 42.510 0.002 0.000 2.300 111 c HN 0.890 nan 8.230 nan 0.000 0.500 112 E N 1.169 121.386 120.200 0.029 0.000 2.174 112 E HA 0.591 4.936 4.350 -0.008 0.000 0.282 112 E C -0.480 176.164 176.600 0.073 0.000 0.992 112 E CA -0.094 56.343 56.400 0.061 0.000 0.803 112 E CB 1.028 30.759 29.700 0.052 0.000 1.090 112 E HN 0.867 nan 8.360 nan 0.000 0.396 113 A N 4.971 127.856 122.820 0.107 0.000 2.320 113 A HA 0.493 4.808 4.320 -0.008 0.000 0.334 113 A C -1.918 175.729 177.584 0.105 0.000 1.147 113 A CA -1.347 50.738 52.037 0.081 0.000 0.820 113 A CB 0.908 19.941 19.000 0.054 0.000 1.218 113 A HN 0.634 nan 8.150 nan 0.000 0.482 114 P HA 0.121 nan 4.420 nan 0.000 0.229 114 P C 0.351 177.639 177.300 -0.020 0.000 1.160 114 P CA 1.528 64.650 63.100 0.037 0.000 0.777 114 P CB 0.346 32.040 31.700 -0.010 0.000 0.814 115 A N -0.965 121.731 122.820 -0.207 0.000 2.583 115 A HA 0.629 4.944 4.320 -0.008 0.000 0.289 115 A C -0.473 176.546 177.584 -0.941 0.000 1.151 115 A CA -0.915 50.748 52.037 -0.622 0.000 0.695 115 A CB 0.691 19.394 19.000 -0.495 0.000 1.290 115 A HN 0.016 nan 8.150 nan 0.000 0.419 116 M N 0.944 119.747 119.600 -1.328 0.000 2.252 116 M HA 0.442 4.917 4.480 -0.008 0.000 0.333 116 M C -1.089 175.062 176.300 -0.248 0.000 1.111 116 M CA 0.325 55.147 55.300 -0.798 0.000 1.140 116 M CB 0.335 32.642 32.600 -0.487 0.000 1.538 116 M HN 0.466 nan 8.290 nan 0.000 0.448 117 V N 5.858 125.770 119.914 -0.004 0.000 2.864 117 V HA 0.709 4.824 4.120 -0.008 0.000 0.314 117 V C -0.173 176.002 176.094 0.135 0.000 1.073 117 V CA -0.797 61.558 62.300 0.091 0.000 0.956 117 V CB 1.833 33.664 31.823 0.014 0.000 1.023 117 V HN 1.057 nan 8.190 nan 0.000 0.435 118 M N 2.324 121.970 119.600 0.076 0.000 2.773 118 M HA 0.954 5.430 4.480 -0.008 0.000 0.270 118 M C -1.566 174.636 176.300 -0.163 0.000 1.238 118 M CA -0.727 54.547 55.300 -0.044 0.000 0.832 118 M CB 2.189 34.713 32.600 -0.126 0.000 1.672 118 M HN 0.693 nan 8.290 nan 0.000 0.480 119 A N 1.279 123.996 122.820 -0.172 0.000 2.355 119 A HA 0.895 5.210 4.320 -0.008 0.000 0.324 119 A C -0.733 176.666 177.584 -0.310 0.000 1.117 119 A CA -0.587 51.297 52.037 -0.255 0.000 0.785 119 A CB 1.634 20.526 19.000 -0.180 0.000 1.254 119 A HN 1.486 nan 8.150 nan 0.000 0.453 120 V N -0.294 119.376 119.914 -0.407 0.000 2.823 120 V HA 0.709 4.824 4.120 -0.008 0.000 0.312 120 V C -0.782 175.022 176.094 -0.483 0.000 1.072 120 V CA -0.753 61.343 62.300 -0.340 0.000 0.937 120 V CB 1.724 33.392 31.823 -0.259 0.000 1.013 120 V HN 0.889 nan 8.190 nan 0.000 0.430 121 H N 2.413 121.460 119.070 -0.039 0.000 2.538 121 H HA 0.453 5.004 4.556 -0.008 0.000 0.353 121 H C 0.685 176.004 175.328 -0.015 0.000 1.109 121 H CA 0.146 56.192 56.048 -0.003 0.000 1.192 121 H CB 2.451 32.230 29.762 0.028 0.000 1.555 121 H HN 0.903 nan 8.280 nan 0.000 0.518 122 S N 1.510 117.262 115.700 0.088 0.000 2.458 122 S HA -0.088 4.377 4.470 -0.008 0.000 0.223 122 S C 0.656 175.284 174.600 0.047 0.000 1.019 122 S CA 0.199 58.422 58.200 0.038 0.000 0.937 122 S CB 0.164 63.367 63.200 0.005 0.000 0.788 122 S HN 0.744 nan 8.310 nan 0.000 0.511 123 Q N 1.151 120.998 119.800 0.079 0.000 2.494 123 Q HA -0.154 4.182 4.340 -0.008 0.000 0.266 123 Q C -0.042 175.971 176.000 0.023 0.000 1.053 123 Q CA 0.978 56.815 55.803 0.056 0.000 1.029 123 Q CB -2.526 26.234 28.738 0.036 0.000 1.423 123 Q HN 0.925 nan 8.270 nan 0.000 0.516 124 T N -3.722 110.841 114.554 0.015 0.000 2.787 124 T HA 0.654 4.999 4.350 -0.008 0.000 0.297 124 T C 0.761 175.447 174.700 -0.023 0.000 1.221 124 T CA -0.481 61.609 62.100 -0.018 0.000 1.006 124 T CB 0.999 69.853 68.868 -0.023 0.000 1.328 124 T HN 0.322 nan 8.240 nan 0.000 0.509 125 I N -2.143 118.399 120.570 -0.047 0.000 3.444 125 I HA 0.264 4.429 4.170 -0.008 0.000 0.287 125 I C 0.390 176.473 176.117 -0.057 0.000 1.302 125 I CA -0.011 61.258 61.300 -0.052 0.000 1.368 125 I CB -0.421 37.541 38.000 -0.063 0.000 1.048 125 I HN 0.325 nan 8.210 nan 0.000 0.487 126 Q N 1.715 121.486 119.800 -0.047 0.000 2.230 126 Q HA 0.543 4.878 4.340 -0.008 0.000 0.248 126 Q C -0.461 175.508 176.000 -0.052 0.000 0.915 126 Q CA -0.472 55.303 55.803 -0.047 0.000 0.900 126 Q CB 1.916 30.633 28.738 -0.035 0.000 1.229 126 Q HN 0.328 nan 8.270 nan 0.000 0.439 127 I N 5.404 125.939 120.570 -0.059 0.000 2.533 127 I HA 0.157 4.322 4.170 -0.008 0.000 0.284 127 I C -1.778 174.308 176.117 -0.052 0.000 1.109 127 I CA -1.605 59.657 61.300 -0.064 0.000 1.412 127 I CB 0.668 38.632 38.000 -0.060 0.000 1.396 127 I HN 0.442 nan 8.210 nan 0.000 0.543 128 P HA 0.120 nan 4.420 nan 0.000 0.275 128 P C -1.135 176.125 177.300 -0.067 0.000 1.227 128 P CA -0.455 62.608 63.100 -0.061 0.000 0.781 128 P CB 0.735 32.391 31.700 -0.074 0.000 0.906 129 Q N 0.710 120.476 119.800 -0.058 0.000 2.368 129 Q HA 0.233 4.568 4.340 -0.008 0.000 0.237 129 Q C -0.045 175.911 176.000 -0.074 0.000 0.987 129 Q CA -0.368 55.404 55.803 -0.051 0.000 0.896 129 Q CB 0.546 29.263 28.738 -0.035 0.000 1.241 129 Q HN 0.496 nan 8.270 nan 0.000 0.485 130 c N 2.577 121.143 118.600 -0.056 0.000 2.652 130 c HA 0.244 4.809 4.570 -0.008 0.000 0.412 130 c C -1.754 172.291 174.090 -0.074 0.000 1.294 130 c CA -0.997 55.290 56.329 -0.070 0.000 2.127 130 c CB -0.583 41.937 42.510 0.017 0.000 2.691 130 c HN 0.649 nan 8.230 nan 0.000 0.615 131 P HA 0.085 nan 4.420 nan 0.000 0.268 131 P C -0.248 177.089 177.300 0.063 0.000 1.208 131 P CA 0.263 63.251 63.100 -0.186 0.000 0.777 131 P CB 0.201 31.560 31.700 -0.569 0.000 0.875 132 T N 2.052 116.654 114.554 0.079 0.000 2.871 132 T HA 0.298 4.644 4.350 -0.008 0.000 0.296 132 T C 1.362 176.209 174.700 0.245 0.000 0.998 132 T CA 1.541 63.715 62.100 0.123 0.000 1.162 132 T CB -0.494 68.418 68.868 0.072 0.000 0.947 132 T HN 0.830 nan 8.240 nan 0.000 0.536 133 G N 2.306 111.213 108.800 0.177 0.000 2.175 133 G HA2 -0.189 3.766 3.960 -0.008 0.000 0.244 133 G HA3 -0.189 3.766 3.960 -0.008 0.000 0.244 133 G C -0.322 174.594 174.900 0.026 0.000 0.982 133 G CA -0.564 44.595 45.100 0.099 0.000 0.641 133 G HN 0.640 nan 8.290 nan 0.000 0.527 134 W N 1.382 122.649 121.300 -0.057 0.000 2.702 134 W HA 0.712 5.367 4.660 -0.008 0.000 0.331 134 W C 0.548 177.027 176.519 -0.067 0.000 1.049 134 W CA -0.265 57.037 57.345 -0.072 0.000 1.230 134 W CB 1.699 31.109 29.460 -0.083 0.000 1.408 134 W HN 0.510 nan 8.180 nan 0.000 0.492 135 S N 0.578 116.343 115.700 0.108 0.000 2.638 135 S HA 0.659 5.124 4.470 -0.008 0.000 0.298 135 S C -0.172 174.455 174.600 0.045 0.000 1.111 135 S CA -0.857 57.374 58.200 0.052 0.000 1.027 135 S CB 1.711 64.914 63.200 0.004 0.000 1.064 135 S HN 0.370 nan 8.310 nan 0.000 0.525 136 S N 0.453 116.167 115.700 0.024 0.000 2.565 136 S HA 0.414 4.879 4.470 -0.008 0.000 0.276 136 S C 0.514 175.120 174.600 0.010 0.000 1.326 136 S CA -0.745 57.456 58.200 0.002 0.000 1.045 136 S CB -0.220 62.987 63.200 0.012 0.000 0.918 136 S HN 0.704 nan 8.310 nan 0.000 0.505 137 L N 2.444 123.648 121.223 -0.030 0.000 2.526 137 L HA 0.457 4.792 4.340 -0.008 0.000 0.210 137 L C -0.197 176.824 176.870 0.252 0.000 1.048 137 L CA -0.150 54.719 54.840 0.049 0.000 0.852 137 L CB 0.282 42.279 42.059 -0.103 0.000 1.128 137 L HN 0.872 nan 8.230 nan 0.000 0.482 138 W N 0.493 121.818 121.300 0.040 0.000 3.064 138 W HA 0.540 5.195 4.660 -0.008 0.000 0.328 138 W C -1.790 174.749 176.519 0.034 0.000 1.210 138 W CA -1.750 55.621 57.345 0.043 0.000 1.178 138 W CB -0.075 29.422 29.460 0.061 0.000 1.416 138 W HN -0.034 nan 8.180 nan 0.000 0.568 139 I N 0.828 121.625 120.570 0.379 0.000 2.797 139 I HA 1.108 5.273 4.170 -0.008 0.000 0.307 139 I C 0.181 176.491 176.117 0.322 0.000 1.033 139 I CA -0.699 60.732 61.300 0.218 0.000 1.071 139 I CB 2.008 40.058 38.000 0.083 0.000 1.255 139 I HN 1.062 nan 8.210 nan 0.000 0.445 140 G N 2.119 111.031 108.800 0.186 0.000 2.588 140 G HA2 0.478 4.433 3.960 -0.008 0.000 0.281 140 G HA3 0.478 4.433 3.960 -0.008 0.000 0.281 140 G C -2.237 172.683 174.900 0.034 0.000 1.223 140 G CA -0.642 44.604 45.100 0.243 0.000 0.871 140 G HN 0.574 nan 8.290 nan 0.000 0.492 141 Y N 0.373 120.907 120.300 0.391 0.000 2.429 141 Y HA 0.574 5.119 4.550 -0.008 0.000 0.342 141 Y C 0.549 176.851 175.900 0.669 0.000 1.004 141 Y CA -0.793 57.581 58.100 0.457 0.000 1.075 141 Y CB 2.446 41.156 38.460 0.416 0.000 1.214 141 Y HN 0.292 nan 8.280 nan 0.000 0.455 142 S N 3.603 119.769 115.700 0.777 0.000 2.686 142 S HA 0.074 4.539 4.470 -0.008 0.000 0.324 142 S C -0.775 174.260 174.600 0.724 0.000 1.172 142 S CA -0.169 58.445 58.200 0.690 0.000 1.127 142 S CB -0.934 62.534 63.200 0.447 0.000 1.338 142 S HN 0.405 nan 8.310 nan 0.000 0.547 143 F N 4.287 124.430 119.950 0.320 0.000 2.391 143 F HA 0.425 4.946 4.527 -0.008 0.000 0.359 143 F C 0.642 176.367 175.800 -0.125 0.000 1.122 143 F CA -0.793 57.085 58.000 -0.203 0.000 1.120 143 F CB 0.960 39.786 39.000 -0.290 0.000 1.142 143 F HN 0.281 nan 8.300 nan 0.000 0.483 144 V N 7.234 126.873 119.914 -0.459 0.000 3.151 144 V HA 0.317 4.432 4.120 -0.008 0.000 0.241 144 V C 0.155 175.895 176.094 -0.589 0.000 1.173 144 V CA 1.107 63.153 62.300 -0.425 0.000 1.154 144 V CB 0.263 31.956 31.823 -0.217 0.000 0.898 144 V HN 0.773 nan 8.190 nan 0.000 0.473 145 M N 0.168 119.381 119.600 -0.643 0.000 3.084 145 M HA 0.478 4.954 4.480 -0.008 0.000 0.273 145 M C -1.867 174.206 176.300 -0.378 0.000 1.242 145 M CA -0.563 54.332 55.300 -0.675 0.000 0.819 145 M CB 1.742 33.956 32.600 -0.643 0.000 1.625 145 M HN 0.345 nan 8.290 nan 0.000 0.493 146 H N -1.016 117.885 119.070 -0.282 0.000 3.014 146 H HA 0.811 5.362 4.556 -0.008 0.000 0.337 146 H C -1.767 173.504 175.328 -0.095 0.000 1.320 146 H CA -0.295 55.767 56.048 0.023 0.000 1.128 146 H CB 1.803 31.430 29.762 -0.225 0.000 1.862 146 H HN 1.005 nan 8.280 nan 0.000 0.536 147 T N -1.634 113.113 114.554 0.322 0.000 2.868 147 T HA 0.606 4.951 4.350 -0.008 0.000 0.306 147 T C -0.379 174.494 174.700 0.288 0.000 1.224 147 T CA -0.353 61.831 62.100 0.141 0.000 1.012 147 T CB 2.614 71.563 68.868 0.134 0.000 1.221 147 T HN 0.709 nan 8.240 nan 0.000 0.499 148 S N -0.180 115.614 115.700 0.156 0.000 4.143 148 S HA 0.753 5.218 4.470 -0.008 0.000 0.215 148 S C -0.189 174.454 174.600 0.071 0.000 1.163 148 S CA 0.038 58.363 58.200 0.208 0.000 1.458 148 S CB -0.104 63.341 63.200 0.408 0.000 1.636 148 S HN 1.506 nan 8.310 nan 0.000 0.716 149 A N 0.496 123.363 122.820 0.078 0.000 2.567 149 A HA 0.444 4.759 4.320 -0.008 0.000 0.240 149 A C 1.407 178.953 177.584 -0.062 0.000 1.053 149 A CA 0.947 52.966 52.037 -0.029 0.000 0.755 149 A CB -1.499 17.413 19.000 -0.147 0.000 0.978 149 A HN 2.088 nan 8.150 nan 0.000 0.507 150 G N 1.224 110.004 108.800 -0.033 0.000 2.180 150 G HA2 0.075 4.030 3.960 -0.008 0.000 0.263 150 G HA3 0.075 4.030 3.960 -0.008 0.000 0.263 150 G C 1.127 176.006 174.900 -0.036 0.000 0.989 150 G CA 1.233 46.316 45.100 -0.027 0.000 0.692 150 G HN 2.733 nan 8.290 nan 0.000 0.526 151 A N -2.111 120.685 122.820 -0.039 0.000 2.847 151 A HA -0.166 4.149 4.320 -0.008 0.000 0.263 151 A C 0.724 178.265 177.584 -0.071 0.000 1.391 151 A CA 2.320 54.333 52.037 -0.040 0.000 0.866 151 A CB -1.357 17.629 19.000 -0.023 0.000 1.057 151 A HN 0.980 nan 8.150 nan 0.000 0.673 152 E N -0.741 119.411 120.200 -0.080 0.000 2.314 152 E HA 0.634 4.979 4.350 -0.008 0.000 0.262 152 E C 0.748 177.220 176.600 -0.214 0.000 1.093 152 E CA 0.782 57.111 56.400 -0.120 0.000 0.908 152 E CB 1.477 31.136 29.700 -0.067 0.000 1.091 152 E HN 1.320 nan 8.360 nan 0.000 0.425 153 G N -0.225 108.337 108.800 -0.397 0.000 2.335 153 G HA2 0.387 4.342 3.960 -0.008 0.000 0.291 153 G HA3 0.387 4.342 3.960 -0.008 0.000 0.291 153 G C -1.059 173.308 174.900 -0.889 0.000 1.261 153 G CA 0.121 44.712 45.100 -0.848 0.000 0.871 153 G HN 0.665 nan 8.290 nan 0.000 0.491 154 S N -2.313 112.663 115.700 -1.206 0.000 2.757 154 S HA 0.963 5.428 4.470 -0.008 0.000 0.285 154 S C -0.023 173.930 174.600 -1.078 0.000 1.196 154 S CA 0.382 58.063 58.200 -0.865 0.000 0.856 154 S CB 1.379 64.232 63.200 -0.578 0.000 1.212 154 S HN 2.473 nan 8.310 nan 0.000 0.516 155 G N -0.583 107.833 108.800 -0.639 0.000 2.706 155 G HA2 0.622 4.578 3.960 -0.008 0.000 0.307 155 G HA3 0.622 4.578 3.960 -0.008 0.000 0.307 155 G C -2.192 172.504 174.900 -0.339 0.000 1.307 155 G CA -0.676 44.081 45.100 -0.570 0.000 0.790 155 G HN 0.617 nan 8.290 nan 0.000 0.503 156 Q N -0.563 119.049 119.800 -0.313 0.000 2.348 156 Q HA 0.683 5.018 4.340 -0.008 0.000 0.271 156 Q C -0.252 175.675 176.000 -0.121 0.000 1.067 156 Q CA -0.900 54.803 55.803 -0.167 0.000 0.839 156 Q CB 2.127 30.793 28.738 -0.120 0.000 1.354 156 Q HN 0.866 nan 8.270 nan 0.000 0.447 157 A N 2.127 124.916 122.820 -0.051 0.000 2.409 157 A HA 0.280 4.595 4.320 -0.008 0.000 0.262 157 A C 0.897 178.488 177.584 0.012 0.000 1.113 157 A CA -0.287 51.732 52.037 -0.029 0.000 0.790 157 A CB -0.007 18.992 19.000 -0.001 0.000 1.046 157 A HN 0.824 nan 8.150 nan 0.000 0.496 158 L N 1.845 123.067 121.223 -0.002 0.000 2.549 158 L HA -0.130 4.205 4.340 -0.008 0.000 0.229 158 L C 2.191 179.171 176.870 0.184 0.000 1.158 158 L CA 1.223 56.098 54.840 0.057 0.000 0.842 158 L CB -0.171 41.858 42.059 -0.049 0.000 0.952 158 L HN 0.841 nan 8.230 nan 0.000 0.452 159 A N -1.636 121.237 122.820 0.089 0.000 2.390 159 A HA 0.136 4.451 4.320 -0.008 0.000 0.232 159 A C 0.982 178.591 177.584 0.042 0.000 1.233 159 A CA -0.062 52.002 52.037 0.046 0.000 0.907 159 A CB 0.163 19.165 19.000 0.003 0.000 0.967 159 A HN 0.206 nan 8.150 nan 0.000 0.512 160 S N 0.088 115.837 115.700 0.081 0.000 2.554 160 S HA 0.422 4.887 4.470 -0.008 0.000 0.278 160 S C -1.831 172.841 174.600 0.120 0.000 1.242 160 S CA -1.318 56.937 58.200 0.092 0.000 1.051 160 S CB 1.095 64.353 63.200 0.097 0.000 0.986 160 S HN 0.056 nan 8.310 nan 0.000 0.502 161 P HA 0.014 nan 4.420 nan 0.000 0.221 161 P C 1.360 178.875 177.300 0.357 0.000 1.145 161 P CA 0.978 64.168 63.100 0.151 0.000 0.795 161 P CB -0.152 31.631 31.700 0.138 0.000 0.775 162 G N -0.119 108.866 108.800 0.307 0.000 2.498 162 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.219 162 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.219 162 G C 1.376 176.474 174.900 0.330 0.000 1.119 162 G CA 0.920 46.218 45.100 0.330 0.000 0.766 162 G HN 0.414 nan 8.290 nan 0.000 0.552 163 S N -1.908 113.970 115.700 0.297 0.000 2.631 163 S HA 0.166 4.631 4.470 -0.008 0.000 0.217 163 S C 0.595 175.495 174.600 0.500 0.000 0.958 163 S CA -0.237 58.157 58.200 0.323 0.000 0.920 163 S CB -0.230 63.133 63.200 0.272 0.000 0.776 163 S HN 0.165 nan 8.310 nan 0.000 0.517 164 c N 2.579 121.472 118.600 0.489 0.000 2.409 164 c HA 0.569 5.134 4.570 -0.008 0.000 0.297 164 c C -0.279 174.184 174.090 0.623 0.000 1.083 164 c CA -1.108 55.540 56.329 0.530 0.000 1.515 164 c CB -1.229 41.492 42.510 0.351 0.000 1.869 164 c HN 0.622 nan 8.230 nan 0.000 0.413 165 L N 5.392 126.964 121.223 0.581 0.000 2.305 165 L HA 0.308 4.643 4.340 -0.008 0.000 0.281 165 L C 1.365 178.519 176.870 0.473 0.000 1.085 165 L CA 0.088 55.198 54.840 0.451 0.000 0.813 165 L CB 1.199 43.461 42.059 0.338 0.000 1.157 165 L HN 0.683 nan 8.230 nan 0.000 0.436 166 E N 1.490 121.864 120.200 0.291 0.000 2.150 166 E HA -0.096 4.249 4.350 -0.008 0.000 0.193 166 E C -0.223 176.582 176.600 0.341 0.000 0.985 166 E CA 0.824 57.386 56.400 0.271 0.000 0.814 166 E CB 0.268 29.991 29.700 0.037 0.000 0.752 166 E HN 0.515 nan 8.360 nan 0.000 0.466 167 E N 0.547 120.892 120.200 0.242 0.000 2.158 167 E HA 0.168 4.513 4.350 -0.008 0.000 0.271 167 E C -1.016 175.609 176.600 0.041 0.000 0.911 167 E CA -0.644 55.846 56.400 0.150 0.000 0.767 167 E CB 1.161 30.899 29.700 0.063 0.000 1.120 167 E HN 0.004 nan 8.360 nan 0.000 0.405 168 F N 3.985 123.693 119.950 -0.403 0.000 2.443 168 F HA 0.270 4.793 4.527 -0.007 0.000 0.353 168 F C -0.061 175.530 175.800 -0.348 0.000 1.101 168 F CA -0.073 57.516 58.000 -0.685 0.000 1.226 168 F CB 0.526 38.689 39.000 -1.395 0.000 1.140 168 F HN 0.137 nan 8.300 nan 0.000 0.557 169 R N 3.874 123.643 120.500 -1.218 0.000 2.564 169 R HA 0.142 4.477 4.340 -0.008 0.000 0.284 169 R C 0.526 176.319 176.300 -0.844 0.000 1.031 169 R CA 0.042 55.694 56.100 -0.747 0.000 0.904 169 R CB 1.541 31.685 30.300 -0.260 0.000 1.199 169 R HN 0.808 nan 8.270 nan 0.000 0.443 170 S N 0.836 116.193 115.700 -0.572 0.000 2.423 170 S HA -0.036 4.429 4.470 -0.008 0.000 0.231 170 S C 0.950 175.526 174.600 -0.039 0.000 1.014 170 S CA 0.884 58.949 58.200 -0.226 0.000 0.965 170 S CB 0.226 63.388 63.200 -0.064 0.000 0.785 170 S HN 0.617 nan 8.310 nan 0.000 0.495 171 A N 2.379 125.145 122.820 -0.091 0.000 2.978 171 A HA 0.597 4.912 4.320 -0.008 0.000 0.341 171 A C -1.670 175.938 177.584 0.040 0.000 1.105 171 A CA -1.383 50.635 52.037 -0.032 0.000 0.819 171 A CB 0.865 19.782 19.000 -0.139 0.000 1.080 171 A HN 0.348 nan 8.150 nan 0.000 0.476 172 P HA 0.081 nan 4.420 nan 0.000 0.241 172 P C -0.171 177.298 177.300 0.283 0.000 1.191 172 P CA 0.634 63.801 63.100 0.111 0.000 0.771 172 P CB -0.291 31.361 31.700 -0.079 0.000 0.929 173 F N -1.355 118.714 119.950 0.198 0.000 2.613 173 F HA 0.702 5.224 4.527 -0.009 0.000 0.314 173 F C -1.106 174.790 175.800 0.159 0.000 1.075 173 F CA -2.230 55.886 58.000 0.193 0.000 0.945 173 F CB 0.881 39.974 39.000 0.155 0.000 1.310 173 F HN -0.317 nan 8.300 nan 0.000 0.467 174 I N 1.200 121.857 120.570 0.145 0.000 2.740 174 I HA 0.420 4.585 4.170 -0.008 0.000 0.303 174 I C -1.145 175.024 176.117 0.087 0.000 1.044 174 I CA -0.707 60.437 61.300 -0.261 0.000 1.064 174 I CB 2.039 39.768 38.000 -0.452 0.000 1.249 174 I HN 0.938 nan 8.210 nan 0.000 0.433 175 E N 6.085 126.256 120.200 -0.048 0.000 2.156 175 E HA 0.418 4.763 4.350 -0.008 0.000 0.279 175 E C -1.695 174.672 176.600 -0.389 0.000 0.965 175 E CA -0.594 55.691 56.400 -0.193 0.000 0.789 175 E CB 1.262 31.016 29.700 0.090 0.000 1.098 175 E HN 0.644 nan 8.360 nan 0.000 0.397 176 c N 3.199 121.495 118.600 -0.507 0.000 2.667 176 c HA 0.597 5.162 4.570 -0.008 0.000 0.323 176 c C -0.726 172.953 174.090 -0.684 0.000 1.214 176 c CA -0.667 55.366 56.329 -0.494 0.000 1.721 176 c CB 0.808 43.270 42.510 -0.078 0.000 2.275 176 c HN 0.864 nan 8.230 nan 0.000 0.491 177 H N -0.858 118.129 119.070 -0.138 0.000 2.797 177 H HA 0.450 5.001 4.556 -0.009 0.000 0.372 177 H C 1.070 176.259 175.328 -0.231 0.000 1.168 177 H CA -0.076 55.825 56.048 -0.245 0.000 1.163 177 H CB 1.038 30.629 29.762 -0.285 0.000 1.778 177 H HN 0.766 nan 8.280 nan 0.000 0.551 178 G N 0.535 109.240 108.800 -0.159 0.000 2.462 178 G HA2 -0.290 3.666 3.960 -0.008 0.000 0.220 178 G HA3 -0.290 3.666 3.960 -0.008 0.000 0.220 178 G C 1.370 176.143 174.900 -0.212 0.000 1.121 178 G CA 0.875 45.822 45.100 -0.256 0.000 0.758 178 G HN 0.728 nan 8.290 nan 0.000 0.559 179 R N -0.213 120.205 120.500 -0.136 0.000 2.316 179 R HA 0.276 4.611 4.340 -0.008 0.000 0.202 179 R C 1.619 177.874 176.300 -0.075 0.000 1.029 179 R CA 0.933 56.968 56.100 -0.110 0.000 1.018 179 R CB -0.266 29.975 30.300 -0.097 0.000 0.888 179 R HN 0.466 nan 8.270 nan 0.000 0.471 180 G N 0.621 109.382 108.800 -0.065 0.000 2.163 180 G HA2 -0.276 3.680 3.960 -0.008 0.000 0.213 180 G HA3 -0.276 3.680 3.960 -0.008 0.000 0.213 180 G C 0.178 175.068 174.900 -0.016 0.000 0.991 180 G CA 0.174 45.247 45.100 -0.045 0.000 0.653 180 G HN 0.591 nan 8.290 nan 0.000 0.518 181 T N -1.880 112.688 114.554 0.024 0.000 2.943 181 T HA 0.718 5.064 4.350 -0.008 0.000 0.284 181 T C 0.036 174.725 174.700 -0.018 0.000 1.015 181 T CA -0.206 61.923 62.100 0.049 0.000 1.042 181 T CB 2.747 71.704 68.868 0.148 0.000 1.055 181 T HN 0.809 nan 8.240 nan 0.000 0.500 182 c N 1.940 120.489 118.600 -0.085 0.000 2.888 182 c HA 0.931 5.497 4.570 -0.008 0.000 0.308 182 c C -0.360 173.600 174.090 -0.217 0.000 1.213 182 c CA -0.700 55.509 56.329 -0.199 0.000 1.461 182 c CB 1.658 44.028 42.510 -0.233 0.000 1.934 182 c HN 1.142 nan 8.230 nan 0.000 0.474 183 N N -0.638 117.922 118.700 -0.233 0.000 3.348 183 N HA 0.398 5.133 4.740 -0.008 0.000 0.233 183 N C -2.165 173.081 175.510 -0.439 0.000 1.440 183 N CA -0.572 52.263 53.050 -0.359 0.000 0.887 183 N CB 0.736 38.995 38.487 -0.379 0.000 1.410 183 N HN 0.619 nan 8.380 nan 0.000 0.502 184 Y N 0.606 120.679 120.300 -0.377 0.000 2.334 184 Y HA 0.510 5.056 4.550 -0.007 0.000 0.328 184 Y C -0.441 175.173 175.900 -0.477 0.000 1.130 184 Y CA -0.003 57.947 58.100 -0.250 0.000 1.163 184 Y CB 1.028 39.390 38.460 -0.163 0.000 1.207 184 Y HN 0.337 nan 8.280 nan 0.000 0.471 185 Y N -0.495 119.909 120.300 0.172 0.000 2.536 185 Y HA 0.482 5.027 4.550 -0.009 0.000 0.347 185 Y C 0.844 176.815 175.900 0.119 0.000 1.000 185 Y CA -1.004 57.176 58.100 0.134 0.000 1.051 185 Y CB 1.904 40.447 38.460 0.137 0.000 1.259 185 Y HN 0.685 nan 8.280 nan 0.000 0.468 186 A N 1.305 124.264 122.820 0.230 0.000 2.024 186 A HA -0.219 4.096 4.320 -0.008 0.000 0.220 186 A C 1.519 179.209 177.584 0.176 0.000 1.164 186 A CA 2.033 54.177 52.037 0.178 0.000 0.643 186 A CB -0.656 18.432 19.000 0.147 0.000 0.806 186 A HN 0.797 nan 8.150 nan 0.000 0.451 187 N N 0.075 118.836 118.700 0.102 0.000 2.314 187 N HA 0.279 5.014 4.740 -0.008 0.000 0.200 187 N C 0.192 175.578 175.510 -0.207 0.000 1.135 187 N CA 0.574 53.508 53.050 -0.194 0.000 0.835 187 N CB -0.365 38.015 38.487 -0.179 0.000 0.989 187 N HN 0.278 nan 8.380 nan 0.000 0.478 188 A N 1.064 123.954 122.820 0.117 0.000 2.410 188 A HA 0.303 4.618 4.320 -0.008 0.000 0.292 188 A C -0.842 176.982 177.584 0.399 0.000 1.232 188 A CA -0.454 51.717 52.037 0.223 0.000 0.893 188 A CB -0.516 18.508 19.000 0.039 0.000 1.131 188 A HN 0.392 nan 8.150 nan 0.000 0.530 189 Y N 1.877 122.394 120.300 0.362 0.000 2.360 189 Y HA 0.445 4.990 4.550 -0.008 0.000 0.337 189 Y C 0.794 176.944 175.900 0.417 0.000 1.039 189 Y CA -0.848 57.404 58.100 0.253 0.000 1.109 189 Y CB 2.156 40.695 38.460 0.132 0.000 1.201 189 Y HN 0.742 nan 8.280 nan 0.000 0.458 190 S N 2.686 118.632 115.700 0.411 0.000 2.478 190 S HA 0.629 5.094 4.470 -0.008 0.000 0.312 190 S C -1.232 173.435 174.600 0.111 0.000 1.094 190 S CA -0.714 57.767 58.200 0.467 0.000 1.081 190 S CB 0.700 64.239 63.200 0.566 0.000 1.007 190 S HN 0.394 nan 8.310 nan 0.000 0.475 191 F N 1.832 121.793 119.950 0.018 0.000 2.443 191 F HA 0.698 5.220 4.527 -0.008 0.000 0.335 191 F C -0.478 175.215 175.800 -0.178 0.000 1.104 191 F CA -0.693 57.310 58.000 0.005 0.000 1.013 191 F CB 1.186 40.152 39.000 -0.057 0.000 1.136 191 F HN 0.637 nan 8.300 nan 0.000 0.470 192 W N 3.240 124.734 121.300 0.323 0.000 2.864 192 W HA 0.652 5.308 4.660 -0.008 0.000 0.343 192 W C -1.080 175.555 176.519 0.193 0.000 1.109 192 W CA -0.933 56.594 57.345 0.304 0.000 1.192 192 W CB 0.896 30.580 29.460 0.374 0.000 1.426 192 W HN 0.192 nan 8.180 nan 0.000 0.529 193 L N 2.883 124.317 121.223 0.352 0.000 2.453 193 L HA 0.387 4.722 4.340 -0.008 0.000 0.272 193 L C 0.732 177.743 176.870 0.234 0.000 1.182 193 L CA -0.177 54.777 54.840 0.190 0.000 0.858 193 L CB 0.170 42.269 42.059 0.066 0.000 1.120 193 L HN 0.638 nan 8.230 nan 0.000 0.474 194 A N 2.066 124.986 122.820 0.166 0.000 2.269 194 A HA 0.597 4.912 4.320 -0.008 0.000 0.319 194 A C 0.063 177.704 177.584 0.096 0.000 1.110 194 A CA -0.471 51.658 52.037 0.154 0.000 0.847 194 A CB 0.861 19.951 19.000 0.150 0.000 1.161 194 A HN 0.708 nan 8.150 nan 0.000 0.497 195 T N -0.078 114.514 114.554 0.063 0.000 2.832 195 T HA 0.549 4.894 4.350 -0.008 0.000 0.296 195 T C -0.206 174.488 174.700 -0.010 0.000 0.968 195 T CA -0.219 61.878 62.100 -0.005 0.000 1.107 195 T CB 0.091 68.900 68.868 -0.098 0.000 0.916 195 T HN 0.319 nan 8.240 nan 0.000 0.517 196 I N 2.470 123.032 120.570 -0.014 0.000 2.447 196 I HA 0.319 4.484 4.170 -0.008 0.000 0.287 196 I C 0.432 176.533 176.117 -0.025 0.000 1.023 196 I CA -0.832 60.456 61.300 -0.019 0.000 1.083 196 I CB 1.574 39.559 38.000 -0.025 0.000 1.245 196 I HN 0.802 nan 8.210 nan 0.000 0.434 197 E N 5.210 125.395 120.200 -0.026 0.000 2.360 197 E HA 0.206 4.552 4.350 -0.008 0.000 0.269 197 E C 0.776 177.371 176.600 -0.007 0.000 1.022 197 E CA -0.357 56.031 56.400 -0.019 0.000 0.887 197 E CB 1.534 31.225 29.700 -0.016 0.000 0.990 197 E HN 0.395 nan 8.360 nan 0.000 0.426 198 R N 1.006 121.507 120.500 0.001 0.000 2.103 198 R HA -0.165 4.170 4.340 -0.008 0.000 0.242 198 R C 2.358 178.680 176.300 0.037 0.000 1.142 198 R CA 1.905 58.017 56.100 0.019 0.000 0.960 198 R CB -0.234 30.078 30.300 0.021 0.000 0.858 198 R HN 0.533 nan 8.270 nan 0.000 0.439 199 S N 0.437 116.155 115.700 0.030 0.000 2.507 199 S HA -0.038 4.427 4.470 -0.008 0.000 0.235 199 S C 1.193 175.822 174.600 0.048 0.000 0.988 199 S CA 0.757 58.982 58.200 0.043 0.000 0.944 199 S CB 0.157 63.374 63.200 0.028 0.000 0.762 199 S HN 0.210 nan 8.310 nan 0.000 0.526 200 E N 0.712 120.928 120.200 0.027 0.000 2.481 200 E HA 0.295 4.641 4.350 -0.008 0.000 0.198 200 E C 1.505 178.090 176.600 -0.024 0.000 1.027 200 E CA -0.043 56.366 56.400 0.014 0.000 0.900 200 E CB -0.314 29.388 29.700 0.003 0.000 0.993 200 E HN 0.593 nan 8.360 nan 0.000 0.482 201 M N -0.318 119.258 119.600 -0.041 0.000 2.089 201 M HA -0.153 4.323 4.480 -0.008 0.000 0.257 201 M C 0.562 176.581 176.300 -0.468 0.000 1.071 201 M CA 1.708 56.872 55.300 -0.227 0.000 1.096 201 M CB -0.300 32.195 32.600 -0.175 0.000 1.330 201 M HN -0.003 nan 8.290 nan 0.000 0.403 202 F N 0.577 120.531 119.950 0.007 0.000 2.942 202 F HA 0.322 4.845 4.527 -0.008 0.000 0.324 202 F C 0.100 175.904 175.800 0.007 0.000 1.265 202 F CA -0.385 57.618 58.000 0.006 0.000 1.255 202 F CB 0.172 39.174 39.000 0.004 0.000 1.048 202 F HN -0.217 nan 8.300 nan 0.000 0.512 203 K N 0.599 121.038 120.400 0.064 0.000 2.435 203 K HA 0.296 4.611 4.320 -0.008 0.000 0.251 203 K C -0.491 176.121 176.600 0.020 0.000 0.954 203 K CA -1.060 55.259 56.287 0.054 0.000 0.820 203 K CB 2.504 35.031 32.500 0.045 0.000 1.292 203 K HN 0.050 nan 8.250 nan 0.000 0.436 204 K N 2.665 123.080 120.400 0.025 0.000 2.472 204 K HA 0.078 4.393 4.320 -0.008 0.000 0.280 204 K C -2.085 174.522 176.600 0.011 0.000 1.028 204 K CA -0.835 55.461 56.287 0.016 0.000 1.045 204 K CB 0.074 32.586 32.500 0.019 0.000 0.902 204 K HN 0.158 nan 8.250 nan 0.000 0.478 205 P HA -0.014 nan 4.420 nan 0.000 0.267 205 P C -1.095 176.217 177.300 0.019 0.000 1.200 205 P CA 0.042 63.149 63.100 0.012 0.000 0.772 205 P CB 0.627 32.333 31.700 0.010 0.000 0.855 206 T N 4.171 118.744 114.554 0.031 0.000 2.738 206 T HA 0.347 4.692 4.350 -0.008 0.000 0.298 206 T C -2.050 172.662 174.700 0.020 0.000 0.962 206 T CA -1.071 61.047 62.100 0.030 0.000 0.972 206 T CB -0.025 68.869 68.868 0.044 0.000 0.928 206 T HN 0.286 nan 8.240 nan 0.000 0.474 207 P HA 0.359 nan 4.420 nan 0.000 0.269 207 P C -0.757 176.505 177.300 -0.062 0.000 1.209 207 P CA -0.270 62.813 63.100 -0.028 0.000 0.776 207 P CB 0.552 32.240 31.700 -0.020 0.000 0.876 208 S N 0.319 115.942 115.700 -0.128 0.000 2.546 208 S HA 0.502 4.967 4.470 -0.008 0.000 0.272 208 S C -0.975 173.514 174.600 -0.185 0.000 1.140 208 S CA -0.612 57.467 58.200 -0.201 0.000 0.920 208 S CB 1.681 64.596 63.200 -0.475 0.000 1.083 208 S HN 0.340 nan 8.310 nan 0.000 0.476 209 T N 4.053 118.526 114.554 -0.135 0.000 2.809 209 T HA 0.482 4.827 4.350 -0.008 0.000 0.296 209 T C -0.918 173.721 174.700 -0.101 0.000 1.015 209 T CA -0.584 61.453 62.100 -0.104 0.000 0.954 209 T CB 0.337 69.166 68.868 -0.065 0.000 0.950 209 T HN 0.235 nan 8.240 nan 0.000 0.450 210 L N 3.401 124.560 121.223 -0.107 0.000 2.317 210 L HA 0.625 4.960 4.340 -0.008 0.000 0.281 210 L C 0.361 177.198 176.870 -0.055 0.000 1.024 210 L CA -0.578 54.212 54.840 -0.084 0.000 0.810 210 L CB 1.337 43.336 42.059 -0.100 0.000 1.240 210 L HN 0.511 nan 8.230 nan 0.000 0.427 211 K N 0.849 121.224 120.400 -0.042 0.000 2.295 211 K HA 0.742 5.057 4.320 -0.008 0.000 0.239 211 K C -0.353 176.230 176.600 -0.027 0.000 0.991 211 K CA -0.884 55.385 56.287 -0.030 0.000 0.845 211 K CB 2.063 34.548 32.500 -0.024 0.000 1.197 211 K HN 0.716 nan 8.250 nan 0.000 0.441 212 A N 0.551 123.359 122.820 -0.019 0.000 2.615 212 A HA 0.204 4.519 4.320 -0.008 0.000 0.240 212 A C 1.175 178.744 177.584 -0.024 0.000 1.003 212 A CA 1.623 53.650 52.037 -0.017 0.000 0.778 212 A CB -1.135 17.856 19.000 -0.016 0.000 0.907 212 A HN 0.975 nan 8.150 nan 0.000 0.507 213 G N 1.346 110.127 108.800 -0.030 0.000 2.241 213 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.244 213 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.244 213 G C 0.513 175.386 174.900 -0.046 0.000 0.998 213 G CA 1.023 46.103 45.100 -0.034 0.000 0.621 213 G HN 1.103 nan 8.290 nan 0.000 0.519 214 E N -0.407 119.760 120.200 -0.054 0.000 2.676 214 E HA 0.465 4.811 4.350 -0.008 0.000 0.225 214 E C 2.217 178.764 176.600 -0.089 0.000 0.944 214 E CA 0.066 56.432 56.400 -0.056 0.000 1.156 214 E CB 0.011 29.692 29.700 -0.032 0.000 1.117 214 E HN 0.404 nan 8.360 nan 0.000 0.523 215 L N 0.076 121.219 121.223 -0.134 0.000 2.012 215 L HA -0.147 4.188 4.340 -0.008 0.000 0.210 215 L C 2.013 178.646 176.870 -0.395 0.000 1.073 215 L CA 1.350 56.061 54.840 -0.215 0.000 0.748 215 L CB -0.290 41.669 42.059 -0.167 0.000 0.891 215 L HN 0.057 nan 8.230 nan 0.000 0.431 216 R N -0.166 120.025 120.500 -0.515 0.000 2.341 216 R HA -0.102 4.233 4.340 -0.008 0.000 0.213 216 R C 2.220 178.394 176.300 -0.209 0.000 1.082 216 R CA 1.303 57.092 56.100 -0.518 0.000 1.017 216 R CB -0.491 29.564 30.300 -0.409 0.000 0.860 216 R HN 0.552 nan 8.270 nan 0.000 0.473 217 T N -2.894 111.597 114.554 -0.106 0.000 2.929 217 T HA -0.142 4.204 4.350 -0.008 0.000 0.271 217 T C 1.257 175.926 174.700 -0.053 0.000 1.085 217 T CA 1.101 63.183 62.100 -0.030 0.000 1.125 217 T CB -0.099 68.803 68.868 0.057 0.000 0.874 217 T HN 0.386 nan 8.240 nan 0.000 0.494 218 H N -0.286 118.722 119.070 -0.104 0.000 2.674 218 H HA 0.411 4.962 4.556 -0.008 0.000 0.274 218 H C -0.392 174.918 175.328 -0.031 0.000 1.121 218 H CA -0.344 55.672 56.048 -0.054 0.000 1.132 218 H CB 0.958 30.697 29.762 -0.038 0.000 1.606 218 H HN 0.249 nan 8.280 nan 0.000 0.558 219 V N 2.011 121.929 119.914 0.007 0.000 2.383 219 V HA 0.042 4.158 4.120 -0.008 0.000 0.275 219 V C 0.788 176.955 176.094 0.122 0.000 1.036 219 V CA -0.352 61.980 62.300 0.053 0.000 0.889 219 V CB 1.503 33.234 31.823 -0.154 0.000 0.985 219 V HN 0.255 nan 8.190 nan 0.000 0.459 220 S N 6.042 121.854 115.700 0.186 0.000 2.568 220 S HA 0.285 4.750 4.470 -0.008 0.000 0.282 220 S C 0.176 174.889 174.600 0.188 0.000 1.338 220 S CA -0.389 57.910 58.200 0.165 0.000 1.045 220 S CB 0.269 63.582 63.200 0.189 0.000 0.873 220 S HN 0.637 nan 8.310 nan 0.000 0.516 221 R N 1.346 121.896 120.500 0.084 0.000 2.758 221 R HA 0.700 5.035 4.340 -0.008 0.000 0.265 221 R C -0.174 176.163 176.300 0.062 0.000 1.016 221 R CA -0.613 55.481 56.100 -0.010 0.000 1.040 221 R CB 0.452 30.672 30.300 -0.135 0.000 1.152 221 R HN 0.905 nan 8.270 nan 0.000 0.503 222 c N -1.356 117.245 118.600 0.003 0.000 3.291 222 c HA 0.716 5.282 4.570 -0.008 0.000 0.316 222 c C -0.969 173.058 174.090 -0.105 0.000 1.391 222 c CA -0.901 55.369 56.329 -0.098 0.000 1.394 222 c CB 1.902 44.319 42.510 -0.155 0.000 1.744 222 c HN 0.804 nan 8.230 nan 0.000 0.461 223 Q N 0.683 120.367 119.800 -0.192 0.000 2.289 223 Q HA 0.681 5.016 4.340 -0.008 0.000 0.270 223 Q C -1.753 174.070 176.000 -0.295 0.000 1.038 223 Q CA -0.402 55.292 55.803 -0.180 0.000 0.812 223 Q CB 2.360 31.019 28.738 -0.132 0.000 1.300 223 Q HN 0.794 nan 8.270 nan 0.000 0.427 224 V N 3.275 122.917 119.914 -0.452 0.000 2.439 224 V HA 0.524 4.639 4.120 -0.008 0.000 0.282 224 V C -0.315 175.552 176.094 -0.378 0.000 1.039 224 V CA -0.285 61.660 62.300 -0.591 0.000 0.913 224 V CB 0.988 32.009 31.823 -1.337 0.000 0.983 224 V HN 0.898 nan 8.190 nan 0.000 0.460 225 c N 5.069 123.549 118.600 -0.201 0.000 2.971 225 c HA 0.763 5.328 4.570 -0.008 0.000 0.310 225 c C -0.174 174.023 174.090 0.177 0.000 1.285 225 c CA -0.923 55.410 56.329 0.006 0.000 1.593 225 c CB 1.792 44.359 42.510 0.094 0.000 2.076 225 c HN 0.920 nan 8.230 nan 0.000 0.472 226 M N 1.640 121.342 119.600 0.170 0.000 2.464 226 M HA 0.508 4.983 4.480 -0.008 0.000 0.308 226 M C -0.494 175.636 176.300 -0.284 0.000 1.127 226 M CA -0.310 54.988 55.300 -0.003 0.000 0.913 226 M CB 1.301 33.847 32.600 -0.090 0.000 1.689 226 M HN 0.680 nan 8.290 nan 0.000 0.445 227 R N 3.911 123.872 120.500 -0.898 0.000 2.489 227 R HA 0.264 4.600 4.340 -0.008 0.000 0.287 227 R C -0.422 175.505 176.300 -0.622 0.000 1.053 227 R CA 0.421 55.738 56.100 -1.304 0.000 1.036 227 R CB 0.259 29.724 30.300 -1.393 0.000 0.966 227 R HN 0.821 nan 8.270 nan 0.000 0.432 228 R N 0.000 120.215 120.500 -0.474 0.000 2.786 228 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 228 R CA 0.000 55.943 56.100 -0.262 0.000 0.921 228 R CB 0.000 30.202 30.300 -0.164 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535