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 1t60_1_M 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 cMR 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 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.738 174.900 -0.270 0.000 0.946 5 G CA 0.000 44.982 45.100 -0.197 0.000 0.502 6 F N 0.901 120.849 119.950 -0.003 0.000 2.406 6 F HA 0.685 5.212 4.527 0.000 0.000 0.327 6 F C 0.982 176.786 175.800 0.007 0.000 1.153 6 F CA -0.366 57.637 58.000 0.004 0.000 1.218 6 F CB 0.958 39.956 39.000 -0.003 0.000 1.215 6 F HN 0.170 nan 8.300 nan 0.000 0.570 7 L N 1.899 123.240 121.223 0.196 0.000 2.370 7 L HA 0.754 5.094 4.340 0.000 0.000 0.266 7 L C -1.060 175.883 176.870 0.123 0.000 1.002 7 L CA -1.055 53.853 54.840 0.113 0.000 0.818 7 L CB 2.157 44.257 42.059 0.067 0.000 1.325 7 L HN 0.397 nan 8.230 nan 0.000 0.418 8 V N 1.371 121.342 119.914 0.095 0.000 2.686 8 V HA 0.586 4.706 4.120 0.000 0.000 0.306 8 V C -0.608 175.553 176.094 0.112 0.000 1.065 8 V CA 0.050 62.429 62.300 0.131 0.000 0.894 8 V CB 2.449 34.362 31.823 0.150 0.000 1.004 8 V HN 0.814 nan 8.190 nan 0.000 0.424 9 T N 7.198 121.838 114.554 0.142 0.000 2.824 9 T HA 0.595 4.946 4.350 0.000 0.000 0.280 9 T C -0.498 174.230 174.700 0.048 0.000 0.995 9 T CA -0.401 61.714 62.100 0.025 0.000 1.009 9 T CB 1.241 70.117 68.868 0.013 0.000 0.955 9 T HN 0.791 nan 8.240 nan 0.000 0.452 10 R N 1.478 121.863 120.500 -0.190 0.000 2.670 10 R HA 0.399 4.739 4.340 0.000 0.000 0.289 10 R C -1.159 174.852 176.300 -0.481 0.000 0.965 10 R CA -0.698 55.199 56.100 -0.338 0.000 0.899 10 R CB 0.928 30.994 30.300 -0.390 0.000 1.173 10 R HN 0.690 nan 8.270 nan 0.000 0.456 11 H N 1.755 120.746 119.070 -0.132 0.000 2.505 11 H HA 0.123 4.679 4.556 0.000 0.000 0.338 11 H C 0.581 175.860 175.328 -0.082 0.000 1.057 11 H CA -0.244 55.782 56.048 -0.036 0.000 1.202 11 H CB 2.376 32.166 29.762 0.047 0.000 1.466 11 H HN 0.785 nan 8.280 nan 0.000 0.499 12 S N 2.119 117.843 115.700 0.040 0.000 2.461 12 S HA -0.122 4.348 4.470 0.000 0.000 0.228 12 S C 0.782 175.403 174.600 0.035 0.000 1.005 12 S CA 0.377 58.577 58.200 0.000 0.000 0.942 12 S CB 0.074 63.268 63.200 -0.009 0.000 0.776 12 S HN 0.762 nan 8.310 nan 0.000 0.514 13 Q N 0.968 120.822 119.800 0.090 0.000 2.494 13 Q HA -0.164 4.176 4.340 0.000 0.000 0.266 13 Q C 0.079 176.113 176.000 0.057 0.000 1.053 13 Q CA 1.034 56.889 55.803 0.087 0.000 1.029 13 Q CB -2.467 26.309 28.738 0.065 0.000 1.423 13 Q HN 0.943 nan 8.270 nan 0.000 0.516 14 T N -6.448 108.133 114.554 0.045 0.000 2.778 14 T HA 0.459 4.809 4.350 0.000 0.000 0.293 14 T C 0.952 175.660 174.700 0.013 0.000 1.144 14 T CA -0.181 61.928 62.100 0.014 0.000 1.010 14 T CB 1.476 70.340 68.868 -0.008 0.000 1.325 14 T HN 0.108 nan 8.240 nan 0.000 0.515 15 T N -1.808 112.738 114.554 -0.014 0.000 3.118 15 T HA 0.148 4.498 4.350 0.000 0.000 0.260 15 T C 0.072 174.749 174.700 -0.039 0.000 1.139 15 T CA 0.261 62.351 62.100 -0.017 0.000 1.085 15 T CB -0.443 68.405 68.868 -0.035 0.000 0.934 15 T HN 0.606 nan 8.240 nan 0.000 0.518 16 D N 2.311 122.684 120.400 -0.045 0.000 2.193 16 D HA 0.256 4.896 4.640 0.000 0.000 0.249 16 D C -0.521 175.729 176.300 -0.083 0.000 1.034 16 D CA -0.461 53.498 54.000 -0.070 0.000 0.902 16 D CB 1.145 41.910 40.800 -0.058 0.000 1.182 16 D HN 0.240 nan 8.370 nan 0.000 0.436 17 D N 2.125 122.439 120.400 -0.143 0.000 2.424 17 D HA 0.136 4.776 4.640 0.000 0.000 0.244 17 D C -1.752 174.505 176.300 -0.072 0.000 1.134 17 D CA -0.659 53.241 54.000 -0.166 0.000 0.881 17 D CB 0.707 41.201 40.800 -0.509 0.000 1.191 17 D HN 0.138 nan 8.370 nan 0.000 0.445 18 P HA 0.169 nan 4.420 nan 0.000 0.278 18 P C -0.827 176.502 177.300 0.049 0.000 1.258 18 P CA -0.554 62.537 63.100 -0.015 0.000 0.811 18 P CB 1.277 32.935 31.700 -0.069 0.000 1.063 19 Q N -0.386 119.425 119.800 0.018 0.000 2.274 19 Q HA 0.366 4.706 4.340 0.000 0.000 0.260 19 Q C -0.496 175.524 176.000 0.034 0.000 0.974 19 Q CA -0.710 55.123 55.803 0.051 0.000 0.876 19 Q CB 1.487 30.247 28.738 0.037 0.000 1.297 19 Q HN 0.446 nan 8.270 nan 0.000 0.446 20 c N 3.681 122.305 118.600 0.040 0.000 2.642 20 c HA 0.143 4.713 4.570 0.000 0.000 0.420 20 c C -1.717 172.421 174.090 0.081 0.000 1.349 20 c CA -0.808 55.548 56.329 0.045 0.000 1.821 20 c CB -1.004 41.519 42.510 0.021 0.000 2.637 20 c HN 0.610 nan 8.230 nan 0.000 0.605 21 P HA 0.151 nan 4.420 nan 0.000 0.269 21 P C -2.519 174.844 177.300 0.104 0.000 1.217 21 P CA -0.677 62.525 63.100 0.169 0.000 0.783 21 P CB -0.210 31.661 31.700 0.284 0.000 0.898 22 P HA 0.071 nan 4.420 nan 0.000 0.263 22 P C 0.858 178.185 177.300 0.044 0.000 1.195 22 P CA 1.419 64.553 63.100 0.057 0.000 0.762 22 P CB -0.044 31.687 31.700 0.052 0.000 0.799 23 G N 1.667 110.486 108.800 0.031 0.000 2.176 23 G HA2 -0.171 3.789 3.960 0.000 0.000 0.232 23 G HA3 -0.171 3.789 3.960 0.000 0.000 0.232 23 G C 0.172 175.085 174.900 0.022 0.000 0.986 23 G CA 0.192 45.303 45.100 0.018 0.000 0.643 23 G HN 0.807 nan 8.290 nan 0.000 0.522 24 T N -1.478 113.097 114.554 0.035 0.000 2.908 24 T HA 0.722 5.072 4.350 0.000 0.000 0.290 24 T C -0.471 174.245 174.700 0.027 0.000 1.034 24 T CA -0.110 62.012 62.100 0.036 0.000 1.010 24 T CB 2.365 71.267 68.868 0.056 0.000 1.068 24 T HN 0.865 nan 8.240 nan 0.000 0.481 25 K N 2.437 122.847 120.400 0.016 0.000 2.270 25 K HA 0.598 4.918 4.320 0.000 0.000 0.255 25 K C -0.285 176.303 176.600 -0.020 0.000 0.936 25 K CA -1.153 55.137 56.287 0.006 0.000 0.809 25 K CB 1.732 34.238 32.500 0.010 0.000 1.131 25 K HN 0.618 nan 8.250 nan 0.000 0.427 26 I N 4.820 125.370 120.570 -0.034 0.000 2.692 26 I HA -0.065 4.105 4.170 0.000 0.000 0.284 26 I C 0.103 176.169 176.117 -0.084 0.000 1.159 26 I CA 0.010 61.251 61.300 -0.099 0.000 1.423 26 I CB 0.519 38.458 38.000 -0.101 0.000 1.380 26 I HN 0.919 nan 8.210 nan 0.000 0.580 27 L N 7.415 128.547 121.223 -0.151 0.000 2.600 27 L HA 0.161 4.501 4.340 0.000 0.000 0.213 27 L C -0.740 176.176 176.870 0.076 0.000 1.045 27 L CA -0.087 54.731 54.840 -0.037 0.000 0.863 27 L CB 0.224 42.252 42.059 -0.051 0.000 1.189 27 L HN 0.761 nan 8.230 nan 0.000 0.484 28 Y N -3.530 116.674 120.300 -0.161 0.000 2.765 28 Y HA 0.470 5.020 4.550 0.000 0.000 0.350 28 Y C -1.108 174.625 175.900 -0.279 0.000 1.196 28 Y CA -1.493 56.518 58.100 -0.149 0.000 1.119 28 Y CB 0.449 38.892 38.460 -0.028 0.000 1.368 28 Y HN -0.142 nan 8.280 nan 0.000 0.463 29 H N 0.242 119.436 119.070 0.207 0.000 2.693 29 H HA 0.902 5.458 4.556 0.000 0.000 0.348 29 H C -0.006 175.418 175.328 0.160 0.000 1.222 29 H CA -0.331 55.765 56.048 0.080 0.000 1.270 29 H CB 1.822 31.582 29.762 -0.003 0.000 1.798 29 H HN 1.137 nan 8.280 nan 0.000 0.592 30 G N -0.362 108.541 108.800 0.172 0.000 2.428 30 G HA2 0.279 4.239 3.960 0.000 0.000 0.305 30 G HA3 0.279 4.239 3.960 0.000 0.000 0.305 30 G C -2.128 172.740 174.900 -0.053 0.000 1.260 30 G CA -0.674 44.490 45.100 0.108 0.000 0.853 30 G HN 0.373 nan 8.290 nan 0.000 0.480 31 Y N 0.534 121.052 120.300 0.362 0.000 2.387 31 Y HA 0.571 5.121 4.550 0.000 0.000 0.336 31 Y C 0.722 176.983 175.900 0.602 0.000 1.067 31 Y CA -0.482 57.874 58.100 0.427 0.000 1.114 31 Y CB 2.328 41.024 38.460 0.394 0.000 1.208 31 Y HN 0.294 nan 8.280 nan 0.000 0.458 32 S N 3.877 120.018 115.700 0.734 0.000 2.423 32 S HA 0.161 4.631 4.470 0.000 0.000 0.302 32 S C -0.567 174.365 174.600 0.554 0.000 1.143 32 S CA -0.403 58.174 58.200 0.628 0.000 1.080 32 S CB -0.423 63.077 63.200 0.500 0.000 1.081 32 S HN 0.420 nan 8.310 nan 0.000 0.522 33 L N 5.191 126.563 121.223 0.249 0.000 2.265 33 L HA 0.392 4.732 4.340 0.000 0.000 0.288 33 L C 0.526 177.297 176.870 -0.166 0.000 1.058 33 L CA -0.043 54.612 54.840 -0.308 0.000 0.809 33 L CB 0.814 42.612 42.059 -0.434 0.000 1.179 33 L HN 0.540 nan 8.230 nan 0.000 0.429 34 L N 6.150 127.258 121.223 -0.192 0.000 2.121 34 L HA 0.317 4.657 4.340 0.000 0.000 0.200 34 L C -0.413 176.484 176.870 0.045 0.000 1.077 34 L CA 1.015 55.816 54.840 -0.065 0.000 0.766 34 L CB -0.142 41.866 42.059 -0.085 0.000 0.931 34 L HN 0.780 nan 8.230 nan 0.000 0.452 35 Y N -2.803 117.375 120.300 -0.203 0.000 2.741 35 Y HA 0.555 5.105 4.550 0.000 0.000 0.339 35 Y C -1.143 174.749 175.900 -0.014 0.000 1.226 35 Y CA -1.572 56.437 58.100 -0.151 0.000 1.072 35 Y CB 0.211 38.581 38.460 -0.150 0.000 1.331 35 Y HN -0.100 nan 8.280 nan 0.000 0.453 36 V N -0.513 119.444 119.914 0.072 0.000 3.074 36 V HA 0.778 4.898 4.120 0.000 0.000 0.314 36 V C -1.158 175.019 176.094 0.139 0.000 1.117 36 V CA -0.967 61.360 62.300 0.044 0.000 1.014 36 V CB 1.880 33.599 31.823 -0.174 0.000 1.057 36 V HN 1.017 nan 8.190 nan 0.000 0.438 37 Q N 0.430 120.358 119.800 0.213 0.000 2.294 37 Q HA 0.667 5.007 4.340 0.000 0.000 0.264 37 Q C -0.602 175.580 176.000 0.303 0.000 0.992 37 Q CA -0.221 55.726 55.803 0.239 0.000 0.747 37 Q CB 1.684 30.578 28.738 0.260 0.000 1.262 37 Q HN 1.332 nan 8.270 nan 0.000 0.452 38 G N 2.563 111.439 108.800 0.127 0.000 2.530 38 G HA2 0.290 4.250 3.960 0.000 0.000 0.316 38 G HA3 0.290 4.250 3.960 0.000 0.000 0.316 38 G C -0.210 174.739 174.900 0.083 0.000 1.298 38 G CA -0.506 44.701 45.100 0.178 0.000 0.948 38 G HN 0.961 nan 8.290 nan 0.000 0.486 39 N N 1.754 120.495 118.700 0.068 0.000 2.721 39 N HA -0.236 4.505 4.740 0.000 0.000 0.249 39 N C 0.549 176.075 175.510 0.026 0.000 1.072 39 N CA 0.914 53.953 53.050 -0.018 0.000 0.710 39 N CB -0.429 37.992 38.487 -0.111 0.000 0.993 39 N HN 0.921 nan 8.380 nan 0.000 0.547 40 E N -3.363 116.896 120.200 0.098 0.000 3.496 40 E HA -0.286 4.064 4.350 0.000 0.000 0.300 40 E C -0.012 176.614 176.600 0.043 0.000 0.877 40 E CA 1.096 57.550 56.400 0.090 0.000 1.050 40 E CB -0.887 28.850 29.700 0.061 0.000 1.532 40 E HN 0.557 nan 8.360 nan 0.000 0.447 41 R N 1.270 121.792 120.500 0.036 0.000 2.295 41 R HA 0.591 4.931 4.340 0.000 0.000 0.324 41 R C -0.681 175.643 176.300 0.039 0.000 0.968 41 R CA 0.245 56.351 56.100 0.010 0.000 0.837 41 R CB 1.150 31.438 30.300 -0.019 0.000 1.133 41 R HN 0.151 nan 8.270 nan 0.000 0.450 42 A N 3.546 126.389 122.820 0.039 0.000 2.327 42 A HA 0.459 4.779 4.320 0.000 0.000 0.283 42 A C -1.083 176.559 177.584 0.097 0.000 1.127 42 A CA -0.331 51.770 52.037 0.107 0.000 0.810 42 A CB 0.402 19.436 19.000 0.057 0.000 1.066 42 A HN 0.862 nan 8.150 nan 0.000 0.492 43 H N 0.435 119.519 119.070 0.024 0.000 3.018 43 H HA 0.566 5.122 4.556 0.000 0.000 0.334 43 H C 0.044 175.381 175.328 0.014 0.000 0.983 43 H CA 0.250 56.276 56.048 -0.037 0.000 1.363 43 H CB 1.050 30.767 29.762 -0.075 0.000 1.668 43 H HN 0.875 nan 8.280 nan 0.000 0.513 44 G N 2.507 111.031 108.800 -0.460 0.000 2.521 44 G HA2 0.470 4.430 3.960 0.000 0.000 0.323 44 G HA3 0.470 4.430 3.960 0.000 0.000 0.323 44 G C -1.143 173.486 174.900 -0.451 0.000 1.211 44 G CA -0.714 44.181 45.100 -0.341 0.000 0.979 44 G HN 0.537 nan 8.290 nan 0.000 0.490 45 Q N 0.722 120.396 119.800 -0.210 0.000 2.309 45 Q HA 0.178 4.518 4.340 0.000 0.000 0.270 45 Q C -1.067 174.909 176.000 -0.041 0.000 1.023 45 Q CA -0.646 55.084 55.803 -0.122 0.000 0.758 45 Q CB 2.292 30.994 28.738 -0.059 0.000 1.247 45 Q HN 0.744 nan 8.270 nan 0.000 0.455 46 D N 3.146 123.535 120.400 -0.019 0.000 2.487 46 D HA -0.036 4.604 4.640 0.000 0.000 0.243 46 D C 0.903 177.264 176.300 0.100 0.000 1.154 46 D CA 0.158 54.172 54.000 0.023 0.000 0.876 46 D CB 0.936 41.755 40.800 0.031 0.000 1.161 46 D HN 0.569 nan 8.370 nan 0.000 0.478 47 L N 3.415 124.713 121.223 0.125 0.000 2.549 47 L HA -0.074 4.266 4.340 0.000 0.000 0.230 47 L C 2.200 179.295 176.870 0.376 0.000 1.162 47 L CA 0.900 55.874 54.840 0.224 0.000 0.834 47 L CB -0.126 42.011 42.059 0.130 0.000 0.947 47 L HN 0.501 nan 8.230 nan 0.000 0.452 48 G N -1.028 107.929 108.800 0.263 0.000 3.088 48 G HA2 0.016 3.976 3.960 0.000 0.000 0.217 48 G HA3 0.016 3.976 3.960 0.000 0.000 0.217 48 G C 0.667 175.685 174.900 0.196 0.000 1.159 48 G CA 0.477 45.733 45.100 0.259 0.000 0.760 48 G HN 0.354 nan 8.290 nan 0.000 0.550 49 T N -3.606 111.054 114.554 0.175 0.000 2.952 49 T HA 0.628 4.978 4.350 0.000 0.000 0.286 49 T C 1.506 176.288 174.700 0.137 0.000 1.024 49 T CA 0.181 62.363 62.100 0.135 0.000 1.029 49 T CB 1.947 70.880 68.868 0.108 0.000 1.094 49 T HN 0.100 nan 8.240 nan 0.000 0.515 50 A N 0.763 123.651 122.820 0.114 0.000 2.070 50 A HA 0.198 4.518 4.320 0.000 0.000 0.220 50 A C 2.303 179.991 177.584 0.174 0.000 1.159 50 A CA 1.509 53.621 52.037 0.125 0.000 0.656 50 A CB -1.491 17.592 19.000 0.139 0.000 0.800 50 A HN 1.134 nan 8.150 nan 0.000 0.453 51 G N -0.074 108.814 108.800 0.146 0.000 2.509 51 G HA2 -0.092 3.868 3.960 0.000 0.000 0.218 51 G HA3 -0.092 3.868 3.960 0.000 0.000 0.218 51 G C 1.557 176.540 174.900 0.138 0.000 1.124 51 G CA 1.284 46.465 45.100 0.134 0.000 0.776 51 G HN 0.869 nan 8.290 nan 0.000 0.547 52 S N -1.891 113.914 115.700 0.174 0.000 2.631 52 S HA 0.204 4.674 4.470 0.000 0.000 0.217 52 S C 0.466 175.264 174.600 0.330 0.000 0.958 52 S CA -0.327 57.999 58.200 0.209 0.000 0.920 52 S CB -0.268 63.083 63.200 0.251 0.000 0.776 52 S HN 0.165 nan 8.310 nan 0.000 0.517 53 c N 2.350 121.127 118.600 0.296 0.000 2.437 53 c HA 0.600 5.170 4.570 0.000 0.000 0.307 53 c C -0.473 173.849 174.090 0.387 0.000 1.093 53 c CA -1.016 55.516 56.329 0.337 0.000 1.463 53 c CB -0.932 41.700 42.510 0.204 0.000 1.926 53 c HN 0.637 nan 8.230 nan 0.000 0.420 54 L N 6.113 127.600 121.223 0.441 0.000 2.307 54 L HA 0.483 4.823 4.340 0.000 0.000 0.282 54 L C 1.432 178.573 176.870 0.451 0.000 1.051 54 L CA -0.401 54.692 54.840 0.422 0.000 0.804 54 L CB 1.228 43.562 42.059 0.459 0.000 1.197 54 L HN 0.691 nan 8.230 nan 0.000 0.431 55 R N 1.274 121.963 120.500 0.314 0.000 2.120 55 R HA -0.052 4.288 4.340 0.000 0.000 0.234 55 R C -0.048 176.480 176.300 0.379 0.000 1.123 55 R CA 1.207 57.470 56.100 0.271 0.000 0.975 55 R CB 0.019 30.386 30.300 0.112 0.000 0.866 55 R HN 0.497 nan 8.270 nan 0.000 0.446 56 K N 0.188 120.810 120.400 0.370 0.000 2.324 56 K HA 0.216 4.536 4.320 0.000 0.000 0.253 56 K C -1.247 175.531 176.600 0.297 0.000 0.932 56 K CA -0.735 55.752 56.287 0.334 0.000 0.799 56 K CB 1.987 34.596 32.500 0.181 0.000 1.154 56 K HN -0.167 nan 8.250 nan 0.000 0.425 57 F N 1.096 120.944 119.950 -0.169 0.000 2.403 57 F HA 0.592 5.119 4.527 0.000 0.000 0.326 57 F C -0.239 175.377 175.800 -0.307 0.000 1.081 57 F CA -0.051 57.630 58.000 -0.531 0.000 1.041 57 F CB 1.679 39.848 39.000 -1.386 0.000 1.234 57 F HN 0.459 nan 8.300 nan 0.000 0.503 58 S N 1.369 116.148 115.700 -1.536 0.000 2.578 58 S HA 0.196 4.666 4.470 0.000 0.000 0.285 58 S C 0.273 174.236 174.600 -1.061 0.000 1.126 58 S CA -0.089 57.551 58.200 -0.933 0.000 0.878 58 S CB 0.700 63.748 63.200 -0.254 0.000 1.091 58 S HN 1.035 nan 8.310 nan 0.000 0.450 59 T N 0.940 115.128 114.554 -0.611 0.000 3.007 59 T HA 0.086 4.436 4.350 0.000 0.000 0.270 59 T C 0.659 175.222 174.700 -0.229 0.000 1.107 59 T CA 1.037 62.942 62.100 -0.324 0.000 1.118 59 T CB -0.266 68.504 68.868 -0.162 0.000 0.889 59 T HN 0.454 nan 8.240 nan 0.000 0.506 60 M N 2.653 122.103 119.600 -0.250 0.000 1.949 60 M HA 0.398 4.878 4.480 0.000 0.000 0.234 60 M C -2.632 173.595 176.300 -0.122 0.000 0.855 60 M CA -3.050 52.047 55.300 -0.337 0.000 0.800 60 M CB 1.971 34.248 32.600 -0.537 0.000 1.697 60 M HN -0.216 nan 8.290 nan 0.000 0.357 61 P HA 0.144 nan 4.420 nan 0.000 0.253 61 P C -0.623 176.845 177.300 0.279 0.000 1.260 61 P CA 0.422 63.626 63.100 0.173 0.000 0.800 61 P CB -0.392 31.475 31.700 0.277 0.000 1.162 62 F N 0.013 120.090 119.950 0.213 0.000 2.650 62 F HA 0.740 5.267 4.527 0.000 0.000 0.320 62 F C -1.240 174.729 175.800 0.282 0.000 1.091 62 F CA -1.918 56.203 58.000 0.201 0.000 0.962 62 F CB 0.577 39.668 39.000 0.151 0.000 1.363 62 F HN -0.285 nan 8.300 nan 0.000 0.482 63 L N 0.219 121.709 121.223 0.446 0.000 2.403 63 L HA 0.908 5.248 4.340 0.000 0.000 0.253 63 L C -1.267 175.818 176.870 0.358 0.000 1.045 63 L CA -1.325 53.697 54.840 0.305 0.000 0.845 63 L CB 1.699 43.893 42.059 0.224 0.000 1.447 63 L HN 0.834 nan 8.230 nan 0.000 0.411 64 F N -1.578 118.496 119.950 0.207 0.000 2.577 64 F HA 0.951 5.478 4.527 0.000 0.000 0.318 64 F C -0.719 175.141 175.800 0.101 0.000 1.065 64 F CA -1.347 56.745 58.000 0.152 0.000 0.929 64 F CB 1.293 40.381 39.000 0.146 0.000 1.237 64 F HN 0.697 nan 8.300 nan 0.000 0.468 65 c N 2.002 120.815 118.600 0.354 0.000 2.779 65 c HA 0.737 5.307 4.570 0.000 0.000 0.314 65 c C -0.539 173.692 174.090 0.235 0.000 1.231 65 c CA -0.633 55.830 56.329 0.223 0.000 1.652 65 c CB 1.581 44.161 42.510 0.118 0.000 2.198 65 c HN 0.985 nan 8.230 nan 0.000 0.483 66 N N -0.394 118.408 118.700 0.171 0.000 2.380 66 N HA 0.538 5.278 4.740 0.000 0.000 0.290 66 N C 0.871 176.426 175.510 0.076 0.000 1.236 66 N CA -0.857 52.268 53.050 0.125 0.000 0.780 66 N CB 0.872 39.442 38.487 0.139 0.000 1.438 66 N HN 0.701 nan 8.380 nan 0.000 0.491 67 I N -0.773 119.829 120.570 0.054 0.000 2.657 67 I HA -0.142 4.028 4.170 0.000 0.000 0.261 67 I C 0.739 176.877 176.117 0.035 0.000 1.212 67 I CA 1.356 62.678 61.300 0.037 0.000 1.453 67 I CB -0.750 37.265 38.000 0.026 0.000 1.092 67 I HN 0.584 nan 8.210 nan 0.000 0.452 68 N N 1.068 119.793 118.700 0.041 0.000 2.434 68 N HA -0.083 4.658 4.740 0.000 0.000 0.196 68 N C -0.190 175.340 175.510 0.034 0.000 1.183 68 N CA -0.043 53.028 53.050 0.035 0.000 0.849 68 N CB -0.303 38.207 38.487 0.038 0.000 0.992 68 N HN 0.285 nan 8.380 nan 0.000 0.460 69 N N -0.116 118.606 118.700 0.036 0.000 2.696 69 N HA -0.138 4.602 4.740 0.000 0.000 0.256 69 N C -1.509 174.018 175.510 0.029 0.000 1.031 69 N CA 0.626 53.694 53.050 0.031 0.000 0.730 69 N CB -1.035 37.465 38.487 0.021 0.000 0.894 69 N HN 0.203 nan 8.380 nan 0.000 0.544 70 V N 0.397 120.335 119.914 0.040 0.000 2.623 70 V HA 0.387 4.507 4.120 0.000 0.000 0.304 70 V C 0.197 176.308 176.094 0.028 0.000 1.054 70 V CA -0.730 61.588 62.300 0.029 0.000 0.882 70 V CB 2.436 34.281 31.823 0.037 0.000 1.002 70 V HN 0.362 nan 8.190 nan 0.000 0.424 71 c N 3.958 122.548 118.600 -0.016 0.000 2.411 71 c HA 0.603 5.173 4.570 0.000 0.000 0.330 71 c C 0.019 174.001 174.090 -0.179 0.000 1.224 71 c CA -0.846 55.441 56.329 -0.071 0.000 1.770 71 c CB 1.244 43.730 42.510 -0.039 0.000 2.297 71 c HN 0.853 nan 8.230 nan 0.000 0.507 72 N N 1.304 119.728 118.700 -0.461 0.000 2.354 72 N HA 0.472 5.212 4.740 0.000 0.000 0.287 72 N C -1.557 173.661 175.510 -0.486 0.000 1.016 72 N CA -0.275 52.455 53.050 -0.534 0.000 0.871 72 N CB 1.990 40.003 38.487 -0.791 0.000 1.299 72 N HN 0.663 nan 8.380 nan 0.000 0.482 73 F N 2.086 121.830 119.950 -0.344 0.000 2.444 73 F HA 0.487 5.014 4.527 0.000 0.000 0.342 73 F C 0.777 176.452 175.800 -0.209 0.000 1.121 73 F CA -0.592 57.253 58.000 -0.258 0.000 0.997 73 F CB 1.057 39.953 39.000 -0.175 0.000 1.130 73 F HN 0.691 nan 8.300 nan 0.000 0.454 74 A N 3.595 125.820 122.820 -0.991 0.000 2.748 74 A HA -0.241 4.079 4.320 0.000 0.000 0.297 74 A C 0.766 178.116 177.584 -0.390 0.000 1.508 74 A CA 1.303 52.861 52.037 -0.798 0.000 0.799 74 A CB -2.266 16.092 19.000 -1.071 0.000 1.011 74 A HN 0.754 nan 8.150 nan 0.000 0.500 75 S N -1.815 113.729 115.700 -0.261 0.000 2.601 75 S HA 0.385 4.855 4.470 0.000 0.000 0.244 75 S C 0.736 175.333 174.600 -0.005 0.000 1.001 75 S CA 0.380 58.504 58.200 -0.127 0.000 0.984 75 S CB 0.305 63.429 63.200 -0.127 0.000 0.842 75 S HN 0.792 nan 8.310 nan 0.000 0.474 76 R N 1.163 121.677 120.500 0.025 0.000 2.867 76 R HA 0.390 4.730 4.340 0.000 0.000 0.094 76 R C -0.994 175.302 176.300 -0.006 0.000 0.651 76 R CA -0.373 55.776 56.100 0.082 0.000 0.468 76 R CB 0.327 30.767 30.300 0.233 0.000 0.402 76 R HN 0.131 nan 8.270 nan 0.000 0.328 77 N N 0.731 119.433 118.700 0.003 0.000 2.636 77 N HA 0.172 4.912 4.740 0.000 0.000 0.287 77 N C -1.740 173.712 175.510 -0.097 0.000 1.817 77 N CA -0.186 52.811 53.050 -0.088 0.000 0.842 77 N CB 0.788 39.231 38.487 -0.074 0.000 1.353 77 N HN 0.238 nan 8.380 nan 0.000 0.500 78 D N 0.148 120.525 120.400 -0.039 0.000 2.387 78 D HA 0.312 4.952 4.640 0.000 0.000 0.255 78 D C -0.511 175.799 176.300 0.017 0.000 1.081 78 D CA 0.372 54.453 54.000 0.134 0.000 0.994 78 D CB 1.007 41.993 40.800 0.311 0.000 1.127 78 D HN 0.104 nan 8.370 nan 0.000 0.513 79 Y N -0.782 119.618 120.300 0.166 0.000 2.602 79 Y HA 0.499 5.049 4.550 0.000 0.000 0.342 79 Y C 0.281 176.199 175.900 0.029 0.000 1.029 79 Y CA -1.074 57.016 58.100 -0.017 0.000 1.080 79 Y CB 1.676 40.061 38.460 -0.125 0.000 1.284 79 Y HN 0.225 nan 8.280 nan 0.000 0.485 80 S N -0.120 115.544 115.700 -0.060 0.000 2.540 80 S HA 0.758 5.228 4.470 0.000 0.000 0.275 80 S C -1.958 172.415 174.600 -0.378 0.000 1.123 80 S CA -0.868 57.297 58.200 -0.059 0.000 0.907 80 S CB 1.057 64.348 63.200 0.151 0.000 1.081 80 S HN 0.500 nan 8.310 nan 0.000 0.476 81 Y N 0.554 120.607 120.300 -0.413 0.000 2.376 81 Y HA 0.687 5.237 4.550 0.000 0.000 0.340 81 Y C -1.007 174.676 175.900 -0.362 0.000 0.965 81 Y CA -0.560 57.364 58.100 -0.294 0.000 1.078 81 Y CB 1.537 39.598 38.460 -0.664 0.000 1.193 81 Y HN 0.783 nan 8.280 nan 0.000 0.452 82 W N 3.219 124.663 121.300 0.239 0.000 2.844 82 W HA 0.580 5.240 4.660 0.000 0.000 0.340 82 W C -1.288 175.385 176.519 0.256 0.000 1.093 82 W CA -0.950 56.541 57.345 0.244 0.000 1.212 82 W CB 0.916 30.551 29.460 0.292 0.000 1.422 82 W HN 0.177 nan 8.180 nan 0.000 0.515 83 L N 2.890 124.358 121.223 0.409 0.000 2.490 83 L HA 0.266 4.606 4.340 0.000 0.000 0.274 83 L C 0.743 177.807 176.870 0.322 0.000 1.201 83 L CA 0.445 55.462 54.840 0.294 0.000 0.869 83 L CB 0.058 42.206 42.059 0.148 0.000 1.123 83 L HN 0.517 nan 8.230 nan 0.000 0.484 84 S N 1.207 117.073 115.700 0.277 0.000 2.739 84 S HA 0.858 5.328 4.470 0.000 0.000 0.306 84 S C 0.018 174.734 174.600 0.193 0.000 1.115 84 S CA -0.181 58.177 58.200 0.264 0.000 0.985 84 S CB 1.578 64.981 63.200 0.338 0.000 1.133 84 S HN 0.737 nan 8.310 nan 0.000 0.541 85 T N -2.419 112.235 114.554 0.166 0.000 2.880 85 T HA 0.561 4.911 4.350 0.000 0.000 0.279 85 T C -2.327 172.401 174.700 0.047 0.000 0.990 85 T CA -1.795 60.348 62.100 0.071 0.000 0.938 85 T CB 0.129 68.997 68.868 0.000 0.000 1.206 85 T HN 0.374 nan 8.240 nan 0.000 0.573 86 P HA 0.176 nan 4.420 nan 0.000 0.242 86 P C 0.021 177.269 177.300 -0.087 0.000 1.197 86 P CA 0.148 63.224 63.100 -0.040 0.000 0.765 86 P CB -0.070 31.603 31.700 -0.044 0.000 0.936 87 E N 2.377 122.474 120.200 -0.171 0.000 2.585 87 E HA -0.015 4.335 4.350 0.000 0.000 0.252 87 E C -1.836 174.651 176.600 -0.188 0.000 0.981 87 E CA -1.532 54.648 56.400 -0.366 0.000 0.943 87 E CB -0.236 28.894 29.700 -0.950 0.000 0.923 87 E HN 0.216 nan 8.360 nan 0.000 0.486 88 P HA 0.039 nan 4.420 nan 0.000 0.276 88 P C -0.317 177.101 177.300 0.196 0.000 1.244 88 P CA -0.304 62.804 63.100 0.014 0.000 0.801 88 P CB 0.672 32.357 31.700 -0.025 0.000 1.006 89 M N 1.964 121.674 119.600 0.182 0.000 2.245 89 M HA 0.149 4.629 4.480 0.000 0.000 0.344 89 M C -1.771 174.624 176.300 0.157 0.000 1.170 89 M CA -1.085 54.352 55.300 0.228 0.000 1.135 89 M CB -0.465 32.191 32.600 0.093 0.000 1.574 89 M HN 0.263 nan 8.290 nan 0.000 0.452 90 P HA -0.032 nan 4.420 nan 0.000 0.269 90 P C 0.558 177.889 177.300 0.051 0.000 1.217 90 P CA -0.025 63.135 63.100 0.101 0.000 0.783 90 P CB 0.447 32.197 31.700 0.083 0.000 0.898 91 M N 1.987 121.608 119.600 0.035 0.000 2.082 91 M HA -0.229 4.251 4.480 0.000 0.000 0.258 91 M C 1.705 178.013 176.300 0.013 0.000 1.069 91 M CA 2.712 58.023 55.300 0.019 0.000 1.102 91 M CB -0.502 32.106 32.600 0.014 0.000 1.336 91 M HN 0.442 nan 8.290 nan 0.000 0.404 92 S N 0.098 115.806 115.700 0.013 0.000 2.419 92 S HA -0.157 4.313 4.470 0.000 0.000 0.233 92 S C 1.337 175.936 174.600 -0.001 0.000 1.016 92 S CA 1.391 59.595 58.200 0.006 0.000 0.974 92 S CB -0.673 62.530 63.200 0.005 0.000 0.786 92 S HN 0.770 nan 8.310 nan 0.000 0.492 93 M N -0.781 118.818 119.600 -0.001 0.000 2.899 93 M HA -0.194 4.286 4.480 0.000 0.000 0.195 93 M C 0.360 176.636 176.300 -0.040 0.000 0.603 93 M CA 0.521 55.810 55.300 -0.018 0.000 0.712 93 M CB -2.330 30.259 32.600 -0.018 0.000 2.569 93 M HN 0.596 nan 8.290 nan 0.000 0.406 94 A N -0.117 122.686 122.820 -0.029 0.000 2.264 94 A HA 0.764 5.084 4.320 0.000 0.000 0.304 94 A C -2.193 175.361 177.584 -0.051 0.000 1.100 94 A CA -1.189 50.829 52.037 -0.031 0.000 0.839 94 A CB 0.154 19.146 19.000 -0.014 0.000 1.121 94 A HN 0.089 nan 8.150 nan 0.000 0.496 95 P HA 0.161 nan 4.420 nan 0.000 0.266 95 P C -0.823 176.439 177.300 -0.064 0.000 1.195 95 P CA 0.518 63.596 63.100 -0.037 0.000 0.768 95 P CB 0.221 31.940 31.700 0.031 0.000 0.838 96 I N 1.864 122.360 120.570 -0.125 0.000 2.440 96 I HA 0.376 4.546 4.170 0.000 0.000 0.294 96 I C 0.929 176.993 176.117 -0.089 0.000 0.995 96 I CA -0.120 61.096 61.300 -0.141 0.000 1.306 96 I CB 1.248 39.051 38.000 -0.328 0.000 1.407 96 I HN 0.355 nan 8.210 nan 0.000 0.501 97 T N 1.314 115.838 114.554 -0.050 0.000 2.901 97 T HA 0.756 5.106 4.350 0.000 0.000 0.293 97 T C 0.412 175.100 174.700 -0.021 0.000 1.084 97 T CA -0.166 61.915 62.100 -0.031 0.000 1.008 97 T CB 1.563 70.419 68.868 -0.019 0.000 1.170 97 T HN 1.075 nan 8.240 nan 0.000 0.509 98 G N 1.387 110.179 108.800 -0.014 0.000 2.602 98 G HA2 -0.295 3.665 3.960 0.000 0.000 0.306 98 G HA3 -0.295 3.665 3.960 0.000 0.000 0.306 98 G C 0.762 175.651 174.900 -0.018 0.000 1.301 98 G CA 0.660 45.754 45.100 -0.010 0.000 0.974 98 G HN 0.850 nan 8.290 nan 0.000 0.547 99 E N 1.233 121.424 120.200 -0.015 0.000 2.333 99 E HA -0.088 4.262 4.350 0.000 0.000 0.198 99 E C 2.346 178.940 176.600 -0.011 0.000 1.007 99 E CA 0.896 57.282 56.400 -0.023 0.000 0.845 99 E CB -0.314 29.378 29.700 -0.014 0.000 0.766 99 E HN 0.467 nan 8.360 nan 0.000 0.507 100 N N 0.591 119.298 118.700 0.011 0.000 2.453 100 N HA -0.086 4.654 4.740 0.000 0.000 0.183 100 N C 1.855 177.439 175.510 0.123 0.000 1.041 100 N CA 0.521 53.610 53.050 0.064 0.000 0.900 100 N CB -0.025 38.498 38.487 0.060 0.000 0.961 100 N HN 0.312 nan 8.380 nan 0.000 0.443 101 I N 0.689 121.267 120.570 0.014 0.000 2.353 101 I HA -0.187 3.983 4.170 0.000 0.000 0.248 101 I C 2.514 178.603 176.117 -0.047 0.000 1.119 101 I CA 0.444 61.723 61.300 -0.035 0.000 1.417 101 I CB -0.132 37.770 38.000 -0.164 0.000 1.078 101 I HN 0.012 nan 8.210 nan 0.000 0.421 102 R N 1.897 122.308 120.500 -0.148 0.000 2.159 102 R HA -0.211 4.129 4.340 0.000 0.000 0.252 102 R C -0.714 175.533 176.300 -0.088 0.000 1.144 102 R CA 2.237 58.225 56.100 -0.187 0.000 0.961 102 R CB -1.572 28.658 30.300 -0.116 0.000 0.877 102 R HN 0.213 nan 8.270 nan 0.000 0.444 103 P HA -0.079 nan 4.420 nan 0.000 0.225 103 P C 0.310 177.482 177.300 -0.214 0.000 1.148 103 P CA 1.163 64.175 63.100 -0.147 0.000 0.779 103 P CB 0.012 31.569 31.700 -0.240 0.000 0.780 104 F N -1.489 118.411 119.950 -0.085 0.000 2.754 104 F HA 0.102 4.629 4.527 0.000 0.000 0.297 104 F C 1.123 176.900 175.800 -0.039 0.000 1.122 104 F CA 0.024 58.001 58.000 -0.039 0.000 1.400 104 F CB -0.108 38.865 39.000 -0.045 0.000 1.117 104 F HN -0.215 nan 8.300 nan 0.000 0.587 105 I N 0.263 120.859 120.570 0.043 0.000 2.342 105 I HA 0.121 4.291 4.170 0.000 0.000 0.291 105 I C 0.731 176.940 176.117 0.153 0.000 1.010 105 I CA -0.612 60.709 61.300 0.035 0.000 1.308 105 I CB 0.704 38.522 38.000 -0.304 0.000 1.400 105 I HN -0.140 nan 8.210 nan 0.000 0.488 106 S N 7.196 123.037 115.700 0.234 0.000 2.585 106 S HA 0.321 4.791 4.470 0.000 0.000 0.273 106 S C 0.247 175.001 174.600 0.257 0.000 1.339 106 S CA -0.395 57.939 58.200 0.223 0.000 1.028 106 S CB 0.634 63.979 63.200 0.242 0.000 0.906 106 S HN 0.467 nan 8.310 nan 0.000 0.528 107 R N 1.062 121.650 120.500 0.147 0.000 2.758 107 R HA 0.667 5.007 4.340 0.000 0.000 0.265 107 R C -0.313 176.055 176.300 0.113 0.000 1.016 107 R CA -0.534 55.603 56.100 0.062 0.000 1.040 107 R CB 0.800 31.064 30.300 -0.059 0.000 1.152 107 R HN 0.903 nan 8.270 nan 0.000 0.503 108 c N -1.920 116.724 118.600 0.075 0.000 3.236 108 c HA 0.962 5.532 4.570 0.000 0.000 0.312 108 c C -0.640 173.442 174.090 -0.014 0.000 1.374 108 c CA -1.225 55.084 56.329 -0.033 0.000 1.455 108 c CB 1.495 43.947 42.510 -0.097 0.000 1.834 108 c HN 0.833 nan 8.230 nan 0.000 0.460 109 A N 0.586 123.313 122.820 -0.155 0.000 2.398 109 A HA 0.771 5.091 4.320 0.000 0.000 0.301 109 A C -1.213 176.177 177.584 -0.324 0.000 1.041 109 A CA -0.404 51.478 52.037 -0.258 0.000 0.711 109 A CB 1.298 20.191 19.000 -0.178 0.000 1.240 109 A HN 1.363 nan 8.150 nan 0.000 0.420 110 V N 1.941 121.558 119.914 -0.495 0.000 2.350 110 V HA 0.350 4.470 4.120 0.000 0.000 0.276 110 V C -0.246 175.642 176.094 -0.344 0.000 1.028 110 V CA -0.393 61.633 62.300 -0.457 0.000 0.860 110 V CB 0.485 31.816 31.823 -0.819 0.000 0.990 110 V HN 0.993 nan 8.190 nan 0.000 0.453 111 c N 3.750 122.253 118.600 -0.162 0.000 2.435 111 c HA 0.563 5.133 4.570 0.000 0.000 0.333 111 c C 0.323 174.398 174.090 -0.025 0.000 1.202 111 c CA -0.997 55.281 56.329 -0.085 0.000 1.830 111 c CB 1.149 43.647 42.510 -0.021 0.000 2.326 111 c HN 0.888 nan 8.230 nan 0.000 0.507 112 E N 1.025 121.220 120.200 -0.008 0.000 2.227 112 E HA 0.576 4.926 4.350 0.000 0.000 0.282 112 E C -0.504 176.127 176.600 0.051 0.000 1.015 112 E CA -0.128 56.288 56.400 0.026 0.000 0.823 112 E CB 0.950 30.661 29.700 0.018 0.000 1.081 112 E HN 0.865 nan 8.360 nan 0.000 0.396 113 A N 4.897 127.773 122.820 0.094 0.000 2.355 113 A HA 0.485 4.805 4.320 0.000 0.000 0.324 113 A C -2.164 175.498 177.584 0.130 0.000 1.117 113 A CA -1.516 50.578 52.037 0.095 0.000 0.785 113 A CB 1.136 20.190 19.000 0.090 0.000 1.254 113 A HN 0.574 nan 8.150 nan 0.000 0.453 114 P HA 0.067 nan 4.420 nan 0.000 0.219 114 P C 0.451 177.790 177.300 0.066 0.000 1.150 114 P CA 1.929 65.063 63.100 0.056 0.000 0.814 114 P CB 0.325 32.021 31.700 -0.007 0.000 0.787 115 A N -2.322 120.452 122.820 -0.077 0.000 2.525 115 A HA 0.694 5.014 4.320 0.000 0.000 0.291 115 A C -0.692 176.414 177.584 -0.797 0.000 1.268 115 A CA -0.580 51.228 52.037 -0.382 0.000 0.712 115 A CB 0.045 18.792 19.000 -0.421 0.000 1.320 115 A HN -0.080 nan 8.150 nan 0.000 0.456 116 M N 0.723 119.640 119.600 -1.138 0.000 2.249 116 M HA 0.445 4.925 4.480 0.000 0.000 0.340 116 M C -0.862 175.220 176.300 -0.365 0.000 1.166 116 M CA 0.573 55.329 55.300 -0.908 0.000 1.115 116 M CB 0.350 32.602 32.600 -0.580 0.000 1.606 116 M HN 0.386 nan 8.290 nan 0.000 0.448 117 V N 6.830 126.680 119.914 -0.108 0.000 2.680 117 V HA 0.723 4.843 4.120 0.000 0.000 0.309 117 V C -0.172 175.982 176.094 0.101 0.000 1.052 117 V CA -0.730 61.593 62.300 0.038 0.000 0.908 117 V CB 1.625 33.440 31.823 -0.013 0.000 1.001 117 V HN 1.034 nan 8.190 nan 0.000 0.431 118 M N 3.219 122.879 119.600 0.100 0.000 2.755 118 M HA 1.005 5.485 4.480 0.000 0.000 0.273 118 M C -1.372 174.851 176.300 -0.130 0.000 1.278 118 M CA -0.777 54.515 55.300 -0.014 0.000 0.819 118 M CB 2.339 34.896 32.600 -0.072 0.000 1.694 118 M HN 0.633 nan 8.290 nan 0.000 0.460 119 A N 1.139 123.872 122.820 -0.145 0.000 2.374 119 A HA 0.883 5.203 4.320 0.000 0.000 0.317 119 A C -0.797 176.615 177.584 -0.286 0.000 1.094 119 A CA -0.635 51.260 52.037 -0.237 0.000 0.765 119 A CB 1.684 20.580 19.000 -0.174 0.000 1.268 119 A HN 1.367 nan 8.150 nan 0.000 0.438 120 V N -0.356 119.322 119.914 -0.395 0.000 2.823 120 V HA 0.712 4.832 4.120 0.000 0.000 0.312 120 V C -0.776 175.035 176.094 -0.471 0.000 1.072 120 V CA -0.751 61.358 62.300 -0.318 0.000 0.937 120 V CB 1.723 33.403 31.823 -0.239 0.000 1.013 120 V HN 0.897 nan 8.190 nan 0.000 0.430 121 H N 2.277 121.328 119.070 -0.030 0.000 2.572 121 H HA 0.447 5.003 4.556 0.000 0.000 0.359 121 H C 0.646 175.971 175.328 -0.005 0.000 1.134 121 H CA 0.124 56.176 56.048 0.006 0.000 1.187 121 H CB 2.470 32.254 29.762 0.037 0.000 1.597 121 H HN 0.889 nan 8.280 nan 0.000 0.524 122 S N 1.499 117.257 115.700 0.096 0.000 2.439 122 S HA -0.091 4.379 4.470 0.000 0.000 0.224 122 S C 0.689 175.326 174.600 0.061 0.000 1.029 122 S CA 0.260 58.489 58.200 0.048 0.000 0.946 122 S CB 0.184 63.393 63.200 0.015 0.000 0.797 122 S HN 0.752 nan 8.310 nan 0.000 0.504 123 Q N 1.045 120.901 119.800 0.093 0.000 2.503 123 Q HA -0.154 4.186 4.340 0.000 0.000 0.267 123 Q C 0.005 176.037 176.000 0.054 0.000 1.030 123 Q CA 1.007 56.857 55.803 0.078 0.000 1.041 123 Q CB -2.519 26.252 28.738 0.056 0.000 1.406 123 Q HN 0.925 nan 8.270 nan 0.000 0.524 124 T N -3.756 110.824 114.554 0.043 0.000 2.754 124 T HA 0.663 5.013 4.350 0.000 0.000 0.296 124 T C 0.812 175.514 174.700 0.004 0.000 1.205 124 T CA -0.448 61.663 62.100 0.018 0.000 1.009 124 T CB 0.920 69.790 68.868 0.005 0.000 1.368 124 T HN 0.309 nan 8.240 nan 0.000 0.509 125 I N -1.849 118.708 120.570 -0.021 0.000 3.428 125 I HA 0.217 4.387 4.170 0.000 0.000 0.286 125 I C 0.214 176.304 176.117 -0.044 0.000 1.287 125 I CA -0.142 61.135 61.300 -0.038 0.000 1.396 125 I CB -0.234 37.733 38.000 -0.056 0.000 1.062 125 I HN 0.314 nan 8.210 nan 0.000 0.471 126 Q N 1.546 121.326 119.800 -0.033 0.000 2.227 126 Q HA 0.416 4.756 4.340 0.000 0.000 0.245 126 Q C -0.566 175.409 176.000 -0.042 0.000 0.926 126 Q CA -0.835 54.946 55.803 -0.036 0.000 0.895 126 Q CB 2.565 31.288 28.738 -0.026 0.000 1.230 126 Q HN 0.172 nan 8.270 nan 0.000 0.450 127 I N 4.636 125.177 120.570 -0.049 0.000 2.471 127 I HA 0.072 4.242 4.170 0.000 0.000 0.286 127 I C -1.843 174.246 176.117 -0.046 0.000 1.079 127 I CA -1.704 59.563 61.300 -0.055 0.000 1.398 127 I CB 0.187 38.155 38.000 -0.052 0.000 1.403 127 I HN 0.279 nan 8.210 nan 0.000 0.530 128 P HA 0.068 nan 4.420 nan 0.000 0.271 128 P C -1.168 176.092 177.300 -0.067 0.000 1.220 128 P CA -0.579 62.487 63.100 -0.057 0.000 0.768 128 P CB 0.405 32.064 31.700 -0.069 0.000 0.848 129 Q N 2.079 121.845 119.800 -0.058 0.000 2.327 129 Q HA 0.277 4.617 4.340 0.000 0.000 0.254 129 Q C -0.292 175.662 176.000 -0.078 0.000 0.952 129 Q CA -0.725 55.046 55.803 -0.053 0.000 0.884 129 Q CB 0.142 28.858 28.738 -0.036 0.000 1.224 129 Q HN 0.368 nan 8.270 nan 0.000 0.422 130 c N 3.206 121.767 118.600 -0.065 0.000 2.727 130 c HA 0.192 4.762 4.570 0.000 0.000 0.401 130 c C -1.687 172.339 174.090 -0.107 0.000 1.294 130 c CA -0.609 55.669 56.329 -0.084 0.000 2.134 130 c CB -0.748 41.767 42.510 0.009 0.000 2.724 130 c HN 0.754 nan 8.230 nan 0.000 0.677 131 P HA 0.103 nan 4.420 nan 0.000 0.269 131 P C -0.372 176.916 177.300 -0.019 0.000 1.215 131 P CA 0.240 63.169 63.100 -0.285 0.000 0.780 131 P CB 0.183 31.402 31.700 -0.803 0.000 0.898 132 T N 2.038 116.605 114.554 0.021 0.000 2.831 132 T HA 0.320 4.670 4.350 0.000 0.000 0.291 132 T C 1.300 176.137 174.700 0.228 0.000 0.981 132 T CA 1.331 63.487 62.100 0.093 0.000 1.174 132 T CB -0.568 68.332 68.868 0.053 0.000 0.929 132 T HN 0.832 nan 8.240 nan 0.000 0.532 133 G N 2.265 111.186 108.800 0.203 0.000 2.141 133 G HA2 -0.175 3.785 3.960 0.000 0.000 0.231 133 G HA3 -0.175 3.785 3.960 0.000 0.000 0.231 133 G C -0.398 174.602 174.900 0.166 0.000 0.984 133 G CA -0.683 44.520 45.100 0.172 0.000 0.660 133 G HN 0.630 nan 8.290 nan 0.000 0.525 134 W N 0.911 122.180 121.300 -0.052 0.000 2.819 134 W HA 0.727 5.387 4.660 -0.000 0.000 0.337 134 W C 0.503 176.986 176.519 -0.061 0.000 1.077 134 W CA -0.294 57.011 57.345 -0.066 0.000 1.226 134 W CB 1.695 31.106 29.460 -0.081 0.000 1.419 134 W HN 0.572 nan 8.180 nan 0.000 0.502 135 S N 0.346 116.118 115.700 0.120 0.000 2.681 135 S HA 0.711 5.181 4.470 0.000 0.000 0.299 135 S C -0.289 174.343 174.600 0.053 0.000 1.113 135 S CA -0.821 57.416 58.200 0.060 0.000 1.013 135 S CB 1.724 64.931 63.200 0.011 0.000 1.076 135 S HN 0.364 nan 8.310 nan 0.000 0.534 136 S N 0.244 115.961 115.700 0.029 0.000 2.565 136 S HA 0.462 4.932 4.470 0.000 0.000 0.274 136 S C 0.515 175.124 174.600 0.015 0.000 1.309 136 S CA -0.820 57.385 58.200 0.007 0.000 1.043 136 S CB -0.181 63.028 63.200 0.015 0.000 0.939 136 S HN 0.696 nan 8.310 nan 0.000 0.504 137 L N 2.514 123.723 121.223 -0.024 0.000 2.526 137 L HA 0.452 4.792 4.340 0.000 0.000 0.210 137 L C -0.114 176.914 176.870 0.262 0.000 1.048 137 L CA -0.140 54.736 54.840 0.061 0.000 0.852 137 L CB 0.229 42.245 42.059 -0.072 0.000 1.128 137 L HN 0.862 nan 8.230 nan 0.000 0.482 138 W N 0.580 121.904 121.300 0.041 0.000 3.064 138 W HA 0.536 5.196 4.660 0.000 0.000 0.328 138 W C -1.841 174.698 176.519 0.032 0.000 1.210 138 W CA -1.772 55.599 57.345 0.042 0.000 1.178 138 W CB -0.081 29.414 29.460 0.059 0.000 1.416 138 W HN -0.036 nan 8.180 nan 0.000 0.568 139 I N 0.763 121.559 120.570 0.377 0.000 2.957 139 I HA 1.108 5.278 4.170 0.000 0.000 0.310 139 I C 0.186 176.491 176.117 0.315 0.000 1.063 139 I CA -0.707 60.721 61.300 0.213 0.000 1.033 139 I CB 1.975 40.021 38.000 0.076 0.000 1.230 139 I HN 1.083 nan 8.210 nan 0.000 0.447 140 G N 1.851 110.752 108.800 0.169 0.000 2.510 140 G HA2 0.467 4.427 3.960 0.000 0.000 0.277 140 G HA3 0.467 4.427 3.960 0.000 0.000 0.277 140 G C -2.250 172.642 174.900 -0.012 0.000 1.223 140 G CA -0.627 44.599 45.100 0.210 0.000 0.887 140 G HN 0.579 nan 8.290 nan 0.000 0.485 141 Y N 0.404 120.929 120.300 0.376 0.000 2.446 141 Y HA 0.580 5.130 4.550 0.000 0.000 0.345 141 Y C 0.510 176.797 175.900 0.644 0.000 0.984 141 Y CA -0.737 57.628 58.100 0.442 0.000 1.058 141 Y CB 2.493 41.198 38.460 0.408 0.000 1.220 141 Y HN 0.296 nan 8.280 nan 0.000 0.455 142 S N 3.667 119.826 115.700 0.765 0.000 2.503 142 S HA 0.086 4.556 4.470 0.000 0.000 0.317 142 S C -0.819 174.243 174.600 0.770 0.000 1.162 142 S CA -0.153 58.470 58.200 0.705 0.000 1.124 142 S CB -0.883 62.616 63.200 0.498 0.000 1.207 142 S HN 0.406 nan 8.310 nan 0.000 0.538 143 F N 4.376 124.538 119.950 0.354 0.000 2.391 143 F HA 0.455 4.982 4.527 0.000 0.000 0.359 143 F C 0.584 176.313 175.800 -0.119 0.000 1.122 143 F CA -0.824 57.066 58.000 -0.185 0.000 1.120 143 F CB 0.985 39.794 39.000 -0.318 0.000 1.142 143 F HN 0.283 nan 8.300 nan 0.000 0.483 144 V N 7.160 126.801 119.914 -0.456 0.000 3.013 144 V HA 0.307 4.427 4.120 0.000 0.000 0.238 144 V C 0.223 175.956 176.094 -0.603 0.000 1.161 144 V CA 1.189 63.233 62.300 -0.428 0.000 1.170 144 V CB 0.337 32.031 31.823 -0.214 0.000 0.917 144 V HN 0.778 nan 8.190 nan 0.000 0.478 145 M N 0.085 119.304 119.600 -0.636 0.000 3.008 145 M HA 0.486 4.967 4.480 0.000 0.000 0.271 145 M C -1.744 174.366 176.300 -0.318 0.000 1.265 145 M CA -0.557 54.360 55.300 -0.639 0.000 0.817 145 M CB 1.756 33.996 32.600 -0.601 0.000 1.638 145 M HN 0.380 nan 8.290 nan 0.000 0.479 146 H N -1.106 117.842 119.070 -0.203 0.000 3.003 146 H HA 0.788 5.344 4.556 0.000 0.000 0.327 146 H C -1.824 173.479 175.328 -0.043 0.000 1.353 146 H CA -0.248 55.854 56.048 0.090 0.000 1.142 146 H CB 1.737 31.431 29.762 -0.112 0.000 1.864 146 H HN 1.025 nan 8.280 nan 0.000 0.529 147 T N -1.661 113.095 114.554 0.337 0.000 2.868 147 T HA 0.618 4.968 4.350 0.000 0.000 0.306 147 T C -0.383 174.489 174.700 0.288 0.000 1.224 147 T CA -0.212 61.977 62.100 0.148 0.000 1.012 147 T CB 2.569 71.516 68.868 0.132 0.000 1.221 147 T HN 0.748 nan 8.240 nan 0.000 0.499 148 S N -0.221 115.573 115.700 0.157 0.000 4.151 148 S HA 0.722 5.192 4.470 0.000 0.000 0.220 148 S C -0.241 174.406 174.600 0.078 0.000 1.151 148 S CA 0.061 58.391 58.200 0.216 0.000 1.347 148 S CB -0.161 63.293 63.200 0.423 0.000 1.781 148 S HN 1.618 nan 8.310 nan 0.000 0.681 149 A N 0.655 123.523 122.820 0.081 0.000 2.580 149 A HA 0.431 4.751 4.320 0.000 0.000 0.244 149 A C 1.438 178.984 177.584 -0.063 0.000 1.045 149 A CA 1.051 53.068 52.037 -0.034 0.000 0.761 149 A CB -1.615 17.261 19.000 -0.207 0.000 0.962 149 A HN 2.146 nan 8.150 nan 0.000 0.512 150 G N 1.405 110.185 108.800 -0.033 0.000 2.180 150 G HA2 0.075 4.035 3.960 0.000 0.000 0.263 150 G HA3 0.075 4.035 3.960 0.000 0.000 0.263 150 G C 1.130 176.004 174.900 -0.042 0.000 0.989 150 G CA 1.215 46.297 45.100 -0.030 0.000 0.692 150 G HN 2.740 nan 8.290 nan 0.000 0.526 151 A N -2.179 120.611 122.820 -0.049 0.000 2.847 151 A HA -0.162 4.158 4.320 0.000 0.000 0.263 151 A C 0.756 178.292 177.584 -0.080 0.000 1.391 151 A CA 2.331 54.334 52.037 -0.056 0.000 0.866 151 A CB -1.283 17.689 19.000 -0.047 0.000 1.057 151 A HN 0.963 nan 8.150 nan 0.000 0.673 152 E N -0.764 119.385 120.200 -0.086 0.000 2.314 152 E HA 0.661 5.011 4.350 0.000 0.000 0.262 152 E C 0.794 177.257 176.600 -0.229 0.000 1.093 152 E CA 0.803 57.126 56.400 -0.127 0.000 0.908 152 E CB 1.439 31.096 29.700 -0.072 0.000 1.091 152 E HN 1.334 nan 8.360 nan 0.000 0.425 153 G N -0.307 108.236 108.800 -0.429 0.000 2.360 153 G HA2 0.393 4.353 3.960 0.000 0.000 0.276 153 G HA3 0.393 4.353 3.960 0.000 0.000 0.276 153 G C -1.042 173.286 174.900 -0.953 0.000 1.256 153 G CA 0.138 44.689 45.100 -0.915 0.000 0.890 153 G HN 0.699 nan 8.290 nan 0.000 0.486 154 S N -2.337 112.622 115.700 -1.235 0.000 2.724 154 S HA 0.959 5.429 4.470 0.000 0.000 0.278 154 S C -0.055 173.904 174.600 -1.067 0.000 1.190 154 S CA 0.404 58.068 58.200 -0.892 0.000 0.860 154 S CB 1.353 64.184 63.200 -0.615 0.000 1.206 154 S HN 2.498 nan 8.310 nan 0.000 0.507 155 G N -0.562 107.857 108.800 -0.634 0.000 2.682 155 G HA2 0.615 4.575 3.960 0.000 0.000 0.303 155 G HA3 0.615 4.575 3.960 0.000 0.000 0.303 155 G C -2.224 172.473 174.900 -0.338 0.000 1.341 155 G CA -0.684 44.082 45.100 -0.557 0.000 0.784 155 G HN 0.617 nan 8.290 nan 0.000 0.497 156 Q N -0.567 119.042 119.800 -0.318 0.000 2.348 156 Q HA 0.696 5.036 4.340 0.000 0.000 0.271 156 Q C -0.200 175.724 176.000 -0.127 0.000 1.067 156 Q CA -0.885 54.814 55.803 -0.172 0.000 0.839 156 Q CB 2.095 30.756 28.738 -0.128 0.000 1.354 156 Q HN 0.875 nan 8.270 nan 0.000 0.447 157 A N 1.931 124.718 122.820 -0.055 0.000 2.363 157 A HA 0.314 4.634 4.320 0.000 0.000 0.270 157 A C 0.844 178.431 177.584 0.006 0.000 1.121 157 A CA -0.337 51.680 52.037 -0.034 0.000 0.800 157 A CB 0.060 19.057 19.000 -0.005 0.000 1.052 157 A HN 0.818 nan 8.150 nan 0.000 0.493 158 L N 1.709 122.925 121.223 -0.011 0.000 2.551 158 L HA -0.096 4.244 4.340 0.000 0.000 0.228 158 L C 2.159 179.146 176.870 0.195 0.000 1.153 158 L CA 1.159 56.023 54.840 0.040 0.000 0.851 158 L CB -0.159 41.847 42.059 -0.089 0.000 0.959 158 L HN 0.845 nan 8.230 nan 0.000 0.451 159 A N -1.627 121.251 122.820 0.097 0.000 2.390 159 A HA 0.132 4.452 4.320 0.000 0.000 0.232 159 A C 0.991 178.606 177.584 0.051 0.000 1.233 159 A CA -0.053 52.019 52.037 0.058 0.000 0.907 159 A CB 0.181 19.189 19.000 0.012 0.000 0.967 159 A HN 0.205 nan 8.150 nan 0.000 0.512 160 S N 0.096 115.847 115.700 0.086 0.000 2.554 160 S HA 0.430 4.900 4.470 0.000 0.000 0.278 160 S C -1.876 172.796 174.600 0.120 0.000 1.242 160 S CA -1.349 56.906 58.200 0.092 0.000 1.051 160 S CB 1.097 64.354 63.200 0.095 0.000 0.986 160 S HN 0.058 nan 8.310 nan 0.000 0.502 161 P HA 0.033 nan 4.420 nan 0.000 0.223 161 P C 1.321 178.829 177.300 0.347 0.000 1.144 161 P CA 0.875 64.064 63.100 0.148 0.000 0.783 161 P CB -0.145 31.631 31.700 0.126 0.000 0.771 162 G N -0.067 108.910 108.800 0.296 0.000 2.509 162 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 162 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 162 G C 1.385 176.478 174.900 0.321 0.000 1.124 162 G CA 0.856 46.146 45.100 0.317 0.000 0.776 162 G HN 0.412 nan 8.290 nan 0.000 0.547 163 S N -1.877 113.997 115.700 0.290 0.000 2.631 163 S HA 0.151 4.621 4.470 0.000 0.000 0.217 163 S C 0.634 175.533 174.600 0.499 0.000 0.958 163 S CA -0.205 58.187 58.200 0.320 0.000 0.920 163 S CB -0.227 63.133 63.200 0.267 0.000 0.776 163 S HN 0.160 nan 8.310 nan 0.000 0.517 164 c N 2.502 121.388 118.600 0.477 0.000 2.647 164 c HA 0.564 5.134 4.570 0.000 0.000 0.273 164 c C -0.209 174.247 174.090 0.609 0.000 1.088 164 c CA -1.119 55.516 56.329 0.510 0.000 1.529 164 c CB -1.393 41.310 42.510 0.323 0.000 1.810 164 c HN 0.629 nan 8.230 nan 0.000 0.422 165 L N 4.769 126.338 121.223 0.577 0.000 2.331 165 L HA 0.280 4.620 4.340 0.000 0.000 0.278 165 L C 1.393 178.546 176.870 0.472 0.000 1.106 165 L CA 0.182 55.295 54.840 0.455 0.000 0.824 165 L CB 1.137 43.406 42.059 0.350 0.000 1.142 165 L HN 0.660 nan 8.230 nan 0.000 0.443 166 E N 1.610 121.985 120.200 0.293 0.000 2.208 166 E HA -0.123 4.228 4.350 0.000 0.000 0.193 166 E C 0.199 176.987 176.600 0.314 0.000 0.988 166 E CA 0.711 57.266 56.400 0.258 0.000 0.828 166 E CB 0.308 30.019 29.700 0.019 0.000 0.763 166 E HN 0.504 nan 8.360 nan 0.000 0.478 167 E N 0.429 120.771 120.200 0.236 0.000 2.191 167 E HA 0.162 4.512 4.350 0.000 0.000 0.263 167 E C -1.350 175.277 176.600 0.046 0.000 0.881 167 E CA -0.654 55.836 56.400 0.151 0.000 0.757 167 E CB 0.858 30.601 29.700 0.071 0.000 1.147 167 E HN -0.094 nan 8.360 nan 0.000 0.414 168 F N 5.093 124.817 119.950 -0.377 0.000 2.495 168 F HA 0.362 4.889 4.527 0.000 0.000 0.365 168 F C -0.585 175.009 175.800 -0.342 0.000 1.090 168 F CA -0.055 57.560 58.000 -0.642 0.000 1.235 168 F CB 0.459 38.661 39.000 -1.331 0.000 1.119 168 F HN 0.357 nan 8.300 nan 0.000 0.562 169 R N 4.072 123.954 120.500 -1.029 0.000 2.533 169 R HA 0.157 4.497 4.340 0.000 0.000 0.288 169 R C 0.634 176.504 176.300 -0.716 0.000 1.039 169 R CA 0.057 55.797 56.100 -0.601 0.000 0.909 169 R CB 1.536 31.709 30.300 -0.212 0.000 1.195 169 R HN 0.808 nan 8.270 nan 0.000 0.438 170 S N 0.916 116.340 115.700 -0.460 0.000 2.402 170 S HA -0.048 4.422 4.470 0.000 0.000 0.229 170 S C 0.964 175.545 174.600 -0.032 0.000 1.021 170 S CA 0.867 58.959 58.200 -0.181 0.000 0.974 170 S CB 0.207 63.390 63.200 -0.028 0.000 0.800 170 S HN 0.617 nan 8.310 nan 0.000 0.484 171 A N 2.411 125.182 122.820 -0.081 0.000 2.842 171 A HA 0.606 4.926 4.320 0.000 0.000 0.339 171 A C -1.787 175.808 177.584 0.019 0.000 1.177 171 A CA -1.438 50.572 52.037 -0.045 0.000 0.797 171 A CB 0.924 19.845 19.000 -0.131 0.000 1.094 171 A HN 0.323 nan 8.150 nan 0.000 0.474 172 P HA 0.112 nan 4.420 nan 0.000 0.249 172 P C -0.288 177.177 177.300 0.275 0.000 1.229 172 P CA 0.545 63.701 63.100 0.094 0.000 0.788 172 P CB -0.351 31.275 31.700 -0.123 0.000 1.072 173 F N -1.477 118.591 119.950 0.195 0.000 2.613 173 F HA 0.668 5.195 4.527 0.000 0.000 0.310 173 F C -1.203 174.700 175.800 0.173 0.000 1.085 173 F CA -2.227 55.889 58.000 0.195 0.000 0.945 173 F CB 0.843 39.930 39.000 0.145 0.000 1.298 173 F HN -0.316 nan 8.300 nan 0.000 0.455 174 I N 1.486 122.131 120.570 0.126 0.000 2.693 174 I HA 0.427 4.597 4.170 0.000 0.000 0.303 174 I C -1.010 175.154 176.117 0.080 0.000 1.025 174 I CA -0.669 60.467 61.300 -0.272 0.000 1.086 174 I CB 1.933 39.666 38.000 -0.446 0.000 1.268 174 I HN 0.946 nan 8.210 nan 0.000 0.440 175 E N 6.301 126.480 120.200 -0.035 0.000 2.156 175 E HA 0.424 4.774 4.350 0.000 0.000 0.279 175 E C -1.708 174.673 176.600 -0.365 0.000 0.965 175 E CA -0.596 55.703 56.400 -0.168 0.000 0.789 175 E CB 1.283 31.064 29.700 0.136 0.000 1.098 175 E HN 0.660 nan 8.360 nan 0.000 0.397 176 c N 3.142 121.426 118.600 -0.526 0.000 2.667 176 c HA 0.618 5.188 4.570 0.000 0.000 0.323 176 c C -0.782 172.841 174.090 -0.779 0.000 1.214 176 c CA -0.703 55.293 56.329 -0.555 0.000 1.721 176 c CB 0.859 43.285 42.510 -0.139 0.000 2.275 176 c HN 0.880 nan 8.230 nan 0.000 0.491 177 H N -0.992 117.987 119.070 -0.151 0.000 2.834 177 H HA 0.483 5.039 4.556 0.000 0.000 0.369 177 H C 1.070 176.250 175.328 -0.246 0.000 1.174 177 H CA -0.067 55.826 56.048 -0.259 0.000 1.165 177 H CB 0.801 30.377 29.762 -0.310 0.000 1.820 177 H HN 0.740 nan 8.280 nan 0.000 0.558 178 G N 0.270 108.966 108.800 -0.173 0.000 2.462 178 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 178 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 178 G C 1.280 176.048 174.900 -0.220 0.000 1.121 178 G CA 0.847 45.786 45.100 -0.268 0.000 0.758 178 G HN 0.719 nan 8.290 nan 0.000 0.559 179 R N -0.029 120.388 120.500 -0.138 0.000 2.323 179 R HA 0.289 4.629 4.340 0.000 0.000 0.198 179 R C 1.550 177.804 176.300 -0.076 0.000 0.988 179 R CA 0.822 56.856 56.100 -0.109 0.000 1.041 179 R CB -0.321 29.922 30.300 -0.094 0.000 0.926 179 R HN 0.434 nan 8.270 nan 0.000 0.476 180 G N 0.709 109.464 108.800 -0.075 0.000 2.157 180 G HA2 -0.296 3.664 3.960 0.000 0.000 0.239 180 G HA3 -0.296 3.664 3.960 0.000 0.000 0.239 180 G C 0.163 175.052 174.900 -0.019 0.000 0.982 180 G CA 0.318 45.387 45.100 -0.052 0.000 0.650 180 G HN 0.600 nan 8.290 nan 0.000 0.527 181 T N -2.003 112.567 114.554 0.027 0.000 2.943 181 T HA 0.723 5.073 4.350 0.000 0.000 0.284 181 T C 0.075 174.783 174.700 0.014 0.000 1.015 181 T CA -0.216 61.923 62.100 0.065 0.000 1.042 181 T CB 2.787 71.750 68.868 0.159 0.000 1.055 181 T HN 0.774 nan 8.240 nan 0.000 0.500 182 c N 1.849 120.417 118.600 -0.053 0.000 2.994 182 c HA 0.949 5.519 4.570 0.000 0.000 0.305 182 c C -0.341 173.647 174.090 -0.169 0.000 1.251 182 c CA -0.640 55.590 56.329 -0.165 0.000 1.478 182 c CB 1.789 44.165 42.510 -0.223 0.000 1.922 182 c HN 1.154 nan 8.230 nan 0.000 0.472 183 N N -0.760 117.823 118.700 -0.194 0.000 3.533 183 N HA 0.343 5.083 4.740 0.000 0.000 0.229 183 N C -2.193 173.091 175.510 -0.375 0.000 1.418 183 N CA -0.566 52.300 53.050 -0.307 0.000 0.880 183 N CB 0.578 38.884 38.487 -0.303 0.000 1.415 183 N HN 0.623 nan 8.380 nan 0.000 0.491 184 Y N 0.623 120.723 120.300 -0.332 0.000 2.352 184 Y HA 0.527 5.078 4.550 0.000 0.000 0.326 184 Y C -0.426 175.211 175.900 -0.439 0.000 1.166 184 Y CA -0.019 57.955 58.100 -0.209 0.000 1.182 184 Y CB 1.061 39.439 38.460 -0.137 0.000 1.216 184 Y HN 0.342 nan 8.280 nan 0.000 0.474 185 Y N -0.510 119.911 120.300 0.202 0.000 2.536 185 Y HA 0.478 5.028 4.550 0.000 0.000 0.347 185 Y C 0.842 176.830 175.900 0.147 0.000 1.000 185 Y CA -0.971 57.226 58.100 0.162 0.000 1.051 185 Y CB 1.923 40.484 38.460 0.169 0.000 1.259 185 Y HN 0.693 nan 8.280 nan 0.000 0.468 186 A N 1.357 124.329 122.820 0.253 0.000 2.024 186 A HA -0.220 4.100 4.320 0.000 0.000 0.220 186 A C 1.423 179.137 177.584 0.217 0.000 1.164 186 A CA 2.025 54.181 52.037 0.198 0.000 0.643 186 A CB -0.660 18.435 19.000 0.158 0.000 0.806 186 A HN 0.785 nan 8.150 nan 0.000 0.451 187 N N -0.040 118.761 118.700 0.169 0.000 2.276 187 N HA 0.321 5.061 4.740 0.000 0.000 0.212 187 N C 0.048 175.537 175.510 -0.036 0.000 1.127 187 N CA 0.515 53.538 53.050 -0.046 0.000 0.834 187 N CB -0.324 38.103 38.487 -0.099 0.000 1.014 187 N HN 0.272 nan 8.380 nan 0.000 0.491 188 A N 1.031 123.982 122.820 0.217 0.000 2.376 188 A HA 0.329 4.649 4.320 0.000 0.000 0.298 188 A C -0.826 177.035 177.584 0.462 0.000 1.271 188 A CA -0.519 51.699 52.037 0.302 0.000 0.926 188 A CB -0.357 18.729 19.000 0.144 0.000 1.141 188 A HN 0.399 nan 8.150 nan 0.000 0.539 189 Y N 1.930 122.413 120.300 0.305 0.000 2.342 189 Y HA 0.430 4.980 4.550 0.000 0.000 0.334 189 Y C 0.818 176.881 175.900 0.271 0.000 1.067 189 Y CA -0.821 57.370 58.100 0.152 0.000 1.128 189 Y CB 2.094 40.548 38.460 -0.009 0.000 1.200 189 Y HN 0.750 nan 8.280 nan 0.000 0.464 190 S N 2.844 118.705 115.700 0.268 0.000 2.473 190 S HA 0.634 5.104 4.470 0.000 0.000 0.307 190 S C -1.224 173.374 174.600 -0.004 0.000 1.094 190 S CA -0.708 57.706 58.200 0.356 0.000 1.070 190 S CB 0.718 64.195 63.200 0.463 0.000 1.019 190 S HN 0.400 nan 8.310 nan 0.000 0.480 191 F N 1.776 121.732 119.950 0.009 0.000 2.443 191 F HA 0.715 5.242 4.527 0.000 0.000 0.335 191 F C -0.491 175.195 175.800 -0.190 0.000 1.104 191 F CA -0.663 57.333 58.000 -0.006 0.000 1.013 191 F CB 1.236 40.204 39.000 -0.053 0.000 1.136 191 F HN 0.638 nan 8.300 nan 0.000 0.470 192 W N 2.953 124.459 121.300 0.343 0.000 2.962 192 W HA 0.670 5.330 4.660 0.000 0.000 0.341 192 W C -1.201 175.445 176.519 0.212 0.000 1.155 192 W CA -0.975 56.561 57.345 0.320 0.000 1.165 192 W CB 0.836 30.531 29.460 0.391 0.000 1.435 192 W HN 0.178 nan 8.180 nan 0.000 0.546 193 L N 2.891 124.348 121.223 0.389 0.000 2.416 193 L HA 0.437 4.777 4.340 0.000 0.000 0.272 193 L C 0.751 177.774 176.870 0.255 0.000 1.161 193 L CA -0.344 54.629 54.840 0.221 0.000 0.845 193 L CB 0.129 42.255 42.059 0.112 0.000 1.119 193 L HN 0.623 nan 8.230 nan 0.000 0.464 194 A N 2.224 125.153 122.820 0.182 0.000 2.252 194 A HA 0.584 4.904 4.320 0.000 0.000 0.305 194 A C 0.153 177.815 177.584 0.131 0.000 1.097 194 A CA -0.458 51.679 52.037 0.167 0.000 0.849 194 A CB 0.690 19.769 19.000 0.131 0.000 1.142 194 A HN 0.713 nan 8.150 nan 0.000 0.499 195 T N -0.110 114.524 114.554 0.132 0.000 2.832 195 T HA 0.581 4.931 4.350 0.000 0.000 0.296 195 T C -0.212 174.537 174.700 0.081 0.000 0.968 195 T CA -0.292 61.863 62.100 0.091 0.000 1.107 195 T CB 0.247 69.151 68.868 0.059 0.000 0.916 195 T HN 0.327 nan 8.240 nan 0.000 0.517 196 I N 2.343 122.944 120.570 0.052 0.000 2.466 196 I HA 0.330 4.500 4.170 0.000 0.000 0.289 196 I C 0.163 176.296 176.117 0.027 0.000 1.026 196 I CA -0.905 60.415 61.300 0.034 0.000 1.078 196 I CB 1.848 39.853 38.000 0.010 0.000 1.249 196 I HN 0.709 nan 8.210 nan 0.000 0.429 197 E N 5.220 125.438 120.200 0.029 0.000 2.338 197 E HA 0.219 4.569 4.350 0.000 0.000 0.272 197 E C 0.955 177.572 176.600 0.029 0.000 1.029 197 E CA -0.230 56.186 56.400 0.027 0.000 0.872 197 E CB 1.482 31.200 29.700 0.029 0.000 1.015 197 E HN 0.412 nan 8.360 nan 0.000 0.417 198 R N 0.975 121.494 120.500 0.031 0.000 2.127 198 R HA -0.139 4.201 4.340 0.000 0.000 0.238 198 R C 2.078 178.415 176.300 0.062 0.000 1.134 198 R CA 1.725 57.852 56.100 0.044 0.000 0.975 198 R CB -0.050 30.273 30.300 0.039 0.000 0.865 198 R HN 0.493 nan 8.270 nan 0.000 0.447 199 S N -0.171 115.559 115.700 0.051 0.000 2.561 199 S HA -0.028 4.442 4.470 0.000 0.000 0.225 199 S C 1.120 175.760 174.600 0.068 0.000 0.977 199 S CA 0.609 58.844 58.200 0.058 0.000 0.926 199 S CB 0.193 63.417 63.200 0.041 0.000 0.769 199 S HN 0.341 nan 8.310 nan 0.000 0.533 200 E N 0.275 120.509 120.200 0.057 0.000 2.538 200 E HA 0.301 4.651 4.350 0.000 0.000 0.207 200 E C 1.336 177.952 176.600 0.027 0.000 1.002 200 E CA -0.223 56.206 56.400 0.048 0.000 0.952 200 E CB -0.020 29.699 29.700 0.031 0.000 1.031 200 E HN 0.521 nan 8.360 nan 0.000 0.476 201 M N -0.021 119.599 119.600 0.033 0.000 2.082 201 M HA -0.159 4.321 4.480 0.000 0.000 0.258 201 M C 0.585 176.717 176.300 -0.279 0.000 1.069 201 M CA 1.761 56.997 55.300 -0.106 0.000 1.102 201 M CB -0.212 32.366 32.600 -0.036 0.000 1.336 201 M HN 0.093 nan 8.290 nan 0.000 0.404 202 F N 0.661 120.616 119.950 0.008 0.000 2.975 202 F HA 0.309 4.836 4.527 0.000 0.000 0.311 202 F C 0.054 175.858 175.800 0.006 0.000 1.239 202 F CA -0.342 57.662 58.000 0.006 0.000 1.282 202 F CB 0.062 39.064 39.000 0.003 0.000 1.071 202 F HN -0.223 nan 8.300 nan 0.000 0.516 203 K N 0.689 121.143 120.400 0.090 0.000 2.375 203 K HA 0.277 4.597 4.320 0.000 0.000 0.249 203 K C -0.380 176.236 176.600 0.026 0.000 0.942 203 K CA -1.048 55.278 56.287 0.065 0.000 0.806 203 K CB 2.309 34.843 32.500 0.056 0.000 1.227 203 K HN 0.066 nan 8.250 nan 0.000 0.430 204 K N 2.850 123.265 120.400 0.026 0.000 2.491 204 K HA 0.042 4.362 4.320 0.000 0.000 0.279 204 K C -2.028 174.575 176.600 0.004 0.000 1.026 204 K CA -0.705 55.589 56.287 0.012 0.000 1.070 204 K CB 0.034 32.543 32.500 0.014 0.000 0.887 204 K HN 0.174 nan 8.250 nan 0.000 0.481 205 P HA -0.007 nan 4.420 nan 0.000 0.267 205 P C -1.073 176.223 177.300 -0.007 0.000 1.200 205 P CA 0.006 63.101 63.100 -0.008 0.000 0.772 205 P CB 0.677 32.369 31.700 -0.014 0.000 0.855 206 T N 4.156 118.704 114.554 -0.010 0.000 2.733 206 T HA 0.347 4.697 4.350 0.000 0.000 0.294 206 T C -2.056 172.621 174.700 -0.039 0.000 0.956 206 T CA -1.015 61.077 62.100 -0.014 0.000 0.987 206 T CB -0.032 68.834 68.868 -0.002 0.000 0.920 206 T HN 0.282 nan 8.240 nan 0.000 0.470 207 P HA 0.384 nan 4.420 nan 0.000 0.268 207 P C -0.749 176.503 177.300 -0.080 0.000 1.205 207 P CA -0.244 62.824 63.100 -0.052 0.000 0.771 207 P CB 0.596 32.278 31.700 -0.030 0.000 0.858 208 S N 0.603 116.229 115.700 -0.123 0.000 2.540 208 S HA 0.544 5.014 4.470 0.000 0.000 0.275 208 S C -0.895 173.633 174.600 -0.121 0.000 1.123 208 S CA -0.549 57.557 58.200 -0.157 0.000 0.907 208 S CB 1.634 64.620 63.200 -0.357 0.000 1.081 208 S HN 0.334 nan 8.310 nan 0.000 0.476 209 T N 4.736 119.243 114.554 -0.078 0.000 2.977 209 T HA 0.385 4.735 4.350 0.000 0.000 0.346 209 T C -0.584 174.093 174.700 -0.038 0.000 1.140 209 T CA -0.636 61.432 62.100 -0.053 0.000 1.040 209 T CB 0.109 68.957 68.868 -0.033 0.000 1.046 209 T HN 0.440 nan 8.240 nan 0.000 0.494 210 L N 1.211 122.413 121.223 -0.035 0.000 2.309 210 L HA 0.711 5.051 4.340 0.000 0.000 0.282 210 L C -0.064 176.796 176.870 -0.017 0.000 1.036 210 L CA -0.904 53.930 54.840 -0.010 0.000 0.806 210 L CB 0.546 42.622 42.059 0.029 0.000 1.220 210 L HN 0.333 nan 8.230 nan 0.000 0.429 211 K N 1.576 121.966 120.400 -0.016 0.000 2.148 211 K HA 0.677 4.997 4.320 0.000 0.000 0.239 211 K C 0.113 176.698 176.600 -0.026 0.000 1.018 211 K CA -0.657 55.620 56.287 -0.018 0.000 0.923 211 K CB 0.855 33.347 32.500 -0.014 0.000 1.117 211 K HN 0.826 nan 8.250 nan 0.000 0.477 212 A N 0.639 123.446 122.820 -0.021 0.000 2.561 212 A HA 0.317 4.637 4.320 0.000 0.000 0.251 212 A C 1.092 178.652 177.584 -0.039 0.000 1.062 212 A CA 1.174 53.196 52.037 -0.025 0.000 0.761 212 A CB -1.258 17.731 19.000 -0.018 0.000 0.986 212 A HN 0.887 nan 8.150 nan 0.000 0.510 213 G N 1.842 110.605 108.800 -0.062 0.000 2.561 213 G HA2 -0.235 3.725 3.960 0.000 0.000 0.203 213 G HA3 -0.235 3.725 3.960 0.000 0.000 0.203 213 G C 0.641 175.485 174.900 -0.093 0.000 1.101 213 G CA 0.410 45.469 45.100 -0.069 0.000 0.711 213 G HN 1.133 nan 8.290 nan 0.000 0.511 214 E N 1.770 121.920 120.200 -0.083 0.000 2.463 214 E HA 0.428 4.778 4.350 0.000 0.000 0.193 214 E C 2.133 178.661 176.600 -0.118 0.000 1.041 214 E CA -0.154 56.196 56.400 -0.083 0.000 0.879 214 E CB 0.036 29.714 29.700 -0.036 0.000 0.997 214 E HN 0.528 nan 8.360 nan 0.000 0.478 215 L N 0.620 121.732 121.223 -0.185 0.000 2.042 215 L HA -0.144 4.196 4.340 0.000 0.000 0.210 215 L C 0.987 177.558 176.870 -0.498 0.000 1.076 215 L CA 1.235 55.894 54.840 -0.303 0.000 0.749 215 L CB -0.268 41.580 42.059 -0.352 0.000 0.893 215 L HN 0.067 nan 8.230 nan 0.000 0.432 216 R N -0.223 119.949 120.500 -0.547 0.000 3.657 216 R HA 0.162 4.502 4.340 0.000 0.000 0.220 216 R C 0.287 176.452 176.300 -0.225 0.000 1.548 216 R CA 0.133 55.951 56.100 -0.470 0.000 1.465 216 R CB -0.053 29.999 30.300 -0.414 0.000 1.330 216 R HN -0.014 nan 8.270 nan 0.000 0.707 217 T N -1.801 112.629 114.554 -0.207 0.000 3.073 217 T HA 0.123 4.473 4.350 0.000 0.000 0.264 217 T C 0.618 175.072 174.700 -0.410 0.000 0.893 217 T CA -0.076 61.861 62.100 -0.272 0.000 0.863 217 T CB 0.245 68.930 68.868 -0.305 0.000 1.247 217 T HN 0.476 nan 8.240 nan 0.000 0.546 218 H N 0.279 119.309 119.070 -0.067 0.000 2.923 218 H HA 0.421 4.977 4.556 0.000 0.000 0.268 218 H C -0.142 175.192 175.328 0.010 0.000 1.148 218 H CA 0.056 56.091 56.048 -0.022 0.000 1.146 218 H CB 1.079 30.830 29.762 -0.019 0.000 1.607 218 H HN 0.122 nan 8.280 nan 0.000 0.566 219 V N 2.013 121.962 119.914 0.058 0.000 2.383 219 V HA 0.087 4.207 4.120 0.000 0.000 0.275 219 V C 0.868 177.060 176.094 0.164 0.000 1.036 219 V CA -0.367 62.004 62.300 0.119 0.000 0.889 219 V CB 1.627 33.444 31.823 -0.010 0.000 0.985 219 V HN 0.238 nan 8.190 nan 0.000 0.459 220 S N 5.926 121.758 115.700 0.220 0.000 2.573 220 S HA 0.314 4.784 4.470 0.000 0.000 0.277 220 S C 0.141 174.861 174.600 0.201 0.000 1.346 220 S CA -0.428 57.886 58.200 0.189 0.000 1.034 220 S CB 0.278 63.603 63.200 0.209 0.000 0.879 220 S HN 0.637 nan 8.310 nan 0.000 0.528 221 R N 1.223 121.780 120.500 0.094 0.000 2.758 221 R HA 0.686 5.026 4.340 0.000 0.000 0.265 221 R C -0.173 176.157 176.300 0.051 0.000 1.016 221 R CA -0.599 55.495 56.100 -0.009 0.000 1.040 221 R CB 0.508 30.732 30.300 -0.126 0.000 1.152 221 R HN 0.901 nan 8.270 nan 0.000 0.503 222 c N -1.282 117.314 118.600 -0.008 0.000 3.323 222 c HA 0.744 5.314 4.570 0.000 0.000 0.324 222 c C -0.922 173.102 174.090 -0.110 0.000 1.428 222 c CA -0.888 55.379 56.329 -0.104 0.000 1.368 222 c CB 1.913 44.325 42.510 -0.164 0.000 1.731 222 c HN 0.806 nan 8.230 nan 0.000 0.455 223 Q N 0.513 120.198 119.800 -0.192 0.000 2.309 223 Q HA 0.666 5.006 4.340 0.000 0.000 0.273 223 Q C -1.858 173.969 176.000 -0.289 0.000 1.040 223 Q CA -0.393 55.302 55.803 -0.179 0.000 0.834 223 Q CB 2.358 31.018 28.738 -0.129 0.000 1.345 223 Q HN 0.789 nan 8.270 nan 0.000 0.414 224 V N 3.318 122.966 119.914 -0.443 0.000 2.439 224 V HA 0.502 4.622 4.120 0.000 0.000 0.282 224 V C -0.322 175.562 176.094 -0.350 0.000 1.039 224 V CA -0.307 61.648 62.300 -0.575 0.000 0.913 224 V CB 0.966 31.999 31.823 -1.317 0.000 0.983 224 V HN 0.887 nan 8.190 nan 0.000 0.460 225 c N 5.233 123.732 118.600 -0.169 0.000 2.848 225 c HA 0.774 5.344 4.570 0.000 0.000 0.317 225 c C -0.127 174.095 174.090 0.220 0.000 1.260 225 c CA -0.902 55.457 56.329 0.050 0.000 1.656 225 c CB 1.680 44.270 42.510 0.133 0.000 2.174 225 c HN 0.915 nan 8.230 nan 0.000 0.479 226 M N 2.021 121.728 119.600 0.178 0.000 2.326 226 M HA 0.436 4.916 4.480 0.000 0.000 0.292 226 M C -0.079 175.958 176.300 -0.439 0.000 1.081 226 M CA -0.274 54.975 55.300 -0.086 0.000 0.919 226 M CB 1.135 33.664 32.600 -0.117 0.000 1.634 226 M HN 0.748 nan 8.290 nan 0.000 0.451 227 R N 0.000 119.781 120.500 -1.199 0.000 2.786 227 R HA 0.000 4.340 4.340 0.000 0.000 0.208 227 R CA 0.000 55.209 56.100 -1.486 0.000 0.921 227 R CB 0.000 29.400 30.300 -1.500 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535