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 1m3d_1_K DATA FIRST_RESID 6 DATA SEQUENCE FLVTRHSQTT DDPQcPPGTK ILYHGYSLLY VQGNERAHGQ DLGTAGScLR DATA SEQUENCE KFSTMPFLFc NINNVcNFAS RNDYSYWLST PEPMPMSMAP ITGENIRPFI DATA SEQUENCE SRcAVcEAPA MVMAVHSQTI QIPQcPTGWS SLWIGYSFVM HTSAGAEGSG DATA SEQUENCE QALASPGScL EEFRSAPFIE cHGRGTcNYY ANAYSFWLAT IERSEMFKKP DATA SEQUENCE TPSTLKAGEL RTHVSRcQVc MRRT 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.807 175.800 0.011 0.000 0.967 6 F CA 0.000 58.004 58.000 0.007 0.000 1.383 6 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 7 L N 2.325 123.666 121.223 0.196 0.000 2.333 7 L HA 0.939 5.279 4.340 0.000 0.000 0.269 7 L C -1.114 175.825 176.870 0.116 0.000 1.010 7 L CA -1.368 53.542 54.840 0.116 0.000 0.818 7 L CB 2.217 44.322 42.059 0.078 0.000 1.306 7 L HN 0.517 nan 8.230 nan 0.000 0.430 8 V N 0.676 120.642 119.914 0.085 0.000 2.760 8 V HA 0.580 4.700 4.120 0.000 0.000 0.309 8 V C -0.677 175.467 176.094 0.083 0.000 1.077 8 V CA 0.018 62.384 62.300 0.110 0.000 0.910 8 V CB 2.537 34.439 31.823 0.131 0.000 1.008 8 V HN 0.836 nan 8.190 nan 0.000 0.424 9 T N 6.925 121.550 114.554 0.118 0.000 2.823 9 T HA 0.625 4.976 4.350 0.000 0.000 0.279 9 T C -0.603 174.114 174.700 0.028 0.000 0.998 9 T CA -0.444 61.661 62.100 0.009 0.000 0.994 9 T CB 1.345 70.219 68.868 0.010 0.000 0.960 9 T HN 0.772 nan 8.240 nan 0.000 0.448 10 R N 1.350 121.726 120.500 -0.207 0.000 2.686 10 R HA 0.420 4.760 4.340 0.000 0.000 0.286 10 R C -1.281 174.729 176.300 -0.483 0.000 0.969 10 R CA -0.704 55.208 56.100 -0.312 0.000 0.898 10 R CB 1.034 31.149 30.300 -0.309 0.000 1.183 10 R HN 0.684 nan 8.270 nan 0.000 0.456 11 H N 1.644 120.649 119.070 -0.107 0.000 2.547 11 H HA 0.125 4.681 4.556 0.000 0.000 0.342 11 H C 0.632 175.915 175.328 -0.075 0.000 1.048 11 H CA -0.222 55.809 56.048 -0.029 0.000 1.204 11 H CB 2.400 32.189 29.762 0.045 0.000 1.493 11 H HN 0.796 nan 8.280 nan 0.000 0.511 12 S N 2.233 117.963 115.700 0.049 0.000 2.406 12 S HA -0.142 4.329 4.470 0.000 0.000 0.228 12 S C 0.771 175.391 174.600 0.032 0.000 1.020 12 S CA 0.665 58.867 58.200 0.003 0.000 0.965 12 S CB 0.060 63.255 63.200 -0.007 0.000 0.798 12 S HN 0.776 nan 8.310 nan 0.000 0.488 13 Q N 0.910 120.760 119.800 0.084 0.000 2.503 13 Q HA -0.152 4.188 4.340 0.000 0.000 0.267 13 Q C 0.029 176.058 176.000 0.048 0.000 1.030 13 Q CA 0.980 56.830 55.803 0.078 0.000 1.041 13 Q CB -2.496 26.277 28.738 0.058 0.000 1.406 13 Q HN 0.946 nan 8.270 nan 0.000 0.524 14 T N -6.454 108.121 114.554 0.035 0.000 2.754 14 T HA 0.438 4.788 4.350 0.000 0.000 0.296 14 T C 0.908 175.606 174.700 -0.003 0.000 1.205 14 T CA -0.171 61.931 62.100 0.003 0.000 1.009 14 T CB 1.405 70.263 68.868 -0.016 0.000 1.368 14 T HN 0.096 nan 8.240 nan 0.000 0.509 15 T N -1.721 112.814 114.554 -0.031 0.000 3.118 15 T HA 0.140 4.490 4.350 0.000 0.000 0.260 15 T C 0.076 174.740 174.700 -0.061 0.000 1.139 15 T CA 0.254 62.329 62.100 -0.041 0.000 1.085 15 T CB -0.480 68.354 68.868 -0.057 0.000 0.934 15 T HN 0.607 nan 8.240 nan 0.000 0.518 16 D N 2.606 122.971 120.400 -0.059 0.000 2.255 16 D HA 0.231 4.871 4.640 0.000 0.000 0.249 16 D C -0.421 175.822 176.300 -0.095 0.000 1.078 16 D CA -0.365 53.588 54.000 -0.079 0.000 0.896 16 D CB 0.969 41.731 40.800 -0.064 0.000 1.194 16 D HN 0.221 nan 8.370 nan 0.000 0.429 17 D N 2.130 122.435 120.400 -0.159 0.000 2.455 17 D HA 0.132 4.772 4.640 0.000 0.000 0.241 17 D C -2.036 174.205 176.300 -0.098 0.000 1.138 17 D CA -0.708 53.166 54.000 -0.210 0.000 0.877 17 D CB 0.504 40.958 40.800 -0.576 0.000 1.187 17 D HN 0.031 nan 8.370 nan 0.000 0.451 18 P HA 0.143 nan 4.420 nan 0.000 0.276 18 P C -0.344 176.993 177.300 0.062 0.000 1.244 18 P CA -0.588 62.507 63.100 -0.008 0.000 0.801 18 P CB 0.752 32.422 31.700 -0.051 0.000 1.006 19 Q N 0.275 120.089 119.800 0.024 0.000 2.222 19 Q HA 0.272 4.612 4.340 0.000 0.000 0.252 19 Q C -0.374 175.646 176.000 0.033 0.000 0.926 19 Q CA -0.384 55.453 55.803 0.055 0.000 0.899 19 Q CB 1.009 29.767 28.738 0.034 0.000 1.250 19 Q HN 0.458 nan 8.270 nan 0.000 0.441 20 c N 4.480 123.103 118.600 0.037 0.000 2.653 20 c HA 0.201 4.772 4.570 0.000 0.000 0.421 20 c C -1.406 172.725 174.090 0.068 0.000 1.334 20 c CA -0.692 55.655 56.329 0.030 0.000 1.885 20 c CB -0.443 42.072 42.510 0.009 0.000 2.645 20 c HN 0.618 nan 8.230 nan 0.000 0.601 21 P HA 0.146 nan 4.420 nan 0.000 0.271 21 P C -2.485 174.877 177.300 0.103 0.000 1.233 21 P CA -0.830 62.365 63.100 0.159 0.000 0.789 21 P CB -0.410 31.461 31.700 0.284 0.000 0.951 22 P HA -0.042 nan 4.420 nan 0.000 0.266 22 P C 0.873 178.203 177.300 0.049 0.000 1.195 22 P CA 1.046 64.182 63.100 0.060 0.000 0.768 22 P CB -0.124 31.610 31.700 0.055 0.000 0.838 23 G N 1.215 110.036 108.800 0.035 0.000 2.159 23 G HA2 -0.188 3.772 3.960 0.000 0.000 0.256 23 G HA3 -0.188 3.772 3.960 0.000 0.000 0.256 23 G C 0.188 175.106 174.900 0.030 0.000 0.977 23 G CA 0.481 45.596 45.100 0.025 0.000 0.652 23 G HN 0.969 nan 8.290 nan 0.000 0.531 24 T N -2.076 112.501 114.554 0.038 0.000 2.893 24 T HA 0.718 5.068 4.350 0.000 0.000 0.291 24 T C -0.413 174.303 174.700 0.026 0.000 1.028 24 T CA -0.119 62.004 62.100 0.038 0.000 0.995 24 T CB 2.379 71.279 68.868 0.053 0.000 1.051 24 T HN 0.874 nan 8.240 nan 0.000 0.470 25 K N 2.485 122.896 120.400 0.018 0.000 2.164 25 K HA 0.640 4.960 4.320 0.000 0.000 0.258 25 K C -0.331 176.257 176.600 -0.019 0.000 0.951 25 K CA -1.112 55.178 56.287 0.006 0.000 0.844 25 K CB 1.909 34.416 32.500 0.011 0.000 1.099 25 K HN 0.756 nan 8.250 nan 0.000 0.435 26 I N 3.869 124.419 120.570 -0.034 0.000 2.588 26 I HA -0.087 4.083 4.170 0.000 0.000 0.283 26 I C -0.286 175.787 176.117 -0.073 0.000 1.119 26 I CA -0.312 60.932 61.300 -0.094 0.000 1.419 26 I CB 0.696 38.633 38.000 -0.106 0.000 1.394 26 I HN 0.781 nan 8.210 nan 0.000 0.562 27 L N 8.088 129.240 121.223 -0.118 0.000 2.453 27 L HA 0.279 4.619 4.340 0.000 0.000 0.190 27 L C -0.535 176.380 176.870 0.074 0.000 1.093 27 L CA 0.683 55.517 54.840 -0.009 0.000 0.834 27 L CB -0.220 41.841 42.059 0.004 0.000 1.090 27 L HN 0.764 nan 8.230 nan 0.000 0.489 28 Y N -3.509 116.712 120.300 -0.133 0.000 2.677 28 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 28 Y C -1.075 174.692 175.900 -0.223 0.000 1.196 28 Y CA -1.715 56.315 58.100 -0.116 0.000 1.059 28 Y CB 0.493 38.947 38.460 -0.010 0.000 1.315 28 Y HN 0.016 nan 8.280 nan 0.000 0.455 29 H N 0.011 119.211 119.070 0.216 0.000 2.616 29 H HA 0.889 5.445 4.556 0.000 0.000 0.353 29 H C 0.127 175.586 175.328 0.219 0.000 1.170 29 H CA -0.149 55.950 56.048 0.084 0.000 1.212 29 H CB 2.151 31.916 29.762 0.005 0.000 1.653 29 H HN 1.100 nan 8.280 nan 0.000 0.537 30 G N -0.247 108.691 108.800 0.230 0.000 2.578 30 G HA2 0.251 4.211 3.960 0.000 0.000 0.302 30 G HA3 0.251 4.211 3.960 0.000 0.000 0.302 30 G C -1.969 172.927 174.900 -0.007 0.000 1.243 30 G CA -0.708 44.498 45.100 0.176 0.000 0.843 30 G HN 0.402 nan 8.290 nan 0.000 0.486 31 Y N 0.447 120.976 120.300 0.381 0.000 2.420 31 Y HA 0.564 5.114 4.550 0.000 0.000 0.334 31 Y C 0.670 176.928 175.900 0.596 0.000 1.094 31 Y CA -0.580 57.780 58.100 0.433 0.000 1.126 31 Y CB 2.310 41.014 38.460 0.408 0.000 1.217 31 Y HN 0.265 nan 8.280 nan 0.000 0.462 32 S N 3.716 119.848 115.700 0.720 0.000 2.498 32 S HA 0.163 4.633 4.470 0.000 0.000 0.314 32 S C -0.545 174.380 174.600 0.541 0.000 1.141 32 S CA -0.419 58.146 58.200 0.607 0.000 1.087 32 S CB -0.487 62.988 63.200 0.458 0.000 1.178 32 S HN 0.430 nan 8.310 nan 0.000 0.533 33 L N 5.150 126.535 121.223 0.270 0.000 2.281 33 L HA 0.369 4.710 4.340 0.000 0.000 0.285 33 L C 0.616 177.402 176.870 -0.139 0.000 1.074 33 L CA -0.052 54.622 54.840 -0.277 0.000 0.817 33 L CB 0.730 42.520 42.059 -0.448 0.000 1.168 33 L HN 0.531 nan 8.230 nan 0.000 0.434 34 L N 6.332 127.462 121.223 -0.155 0.000 2.084 34 L HA 0.271 4.611 4.340 0.000 0.000 0.202 34 L C -0.349 176.558 176.870 0.060 0.000 1.074 34 L CA 1.129 55.939 54.840 -0.050 0.000 0.757 34 L CB -0.173 41.836 42.059 -0.084 0.000 0.918 34 L HN 0.792 nan 8.230 nan 0.000 0.444 35 Y N -2.935 117.239 120.300 -0.210 0.000 2.814 35 Y HA 0.535 5.085 4.550 0.000 0.000 0.348 35 Y C -1.183 174.713 175.900 -0.006 0.000 1.245 35 Y CA -1.596 56.416 58.100 -0.145 0.000 1.086 35 Y CB 0.137 38.525 38.460 -0.120 0.000 1.373 35 Y HN -0.092 nan 8.280 nan 0.000 0.451 36 V N -0.545 119.394 119.914 0.042 0.000 3.074 36 V HA 0.785 4.905 4.120 0.000 0.000 0.314 36 V C -1.221 174.964 176.094 0.153 0.000 1.117 36 V CA -0.941 61.381 62.300 0.037 0.000 1.014 36 V CB 1.894 33.662 31.823 -0.092 0.000 1.057 36 V HN 1.050 nan 8.190 nan 0.000 0.438 37 Q N 0.634 120.585 119.800 0.252 0.000 2.294 37 Q HA 0.676 5.016 4.340 0.000 0.000 0.264 37 Q C -0.567 175.636 176.000 0.339 0.000 0.992 37 Q CA -0.232 55.748 55.803 0.294 0.000 0.747 37 Q CB 1.600 30.546 28.738 0.346 0.000 1.262 37 Q HN 1.339 nan 8.270 nan 0.000 0.452 38 G N 2.824 111.717 108.800 0.155 0.000 2.544 38 G HA2 0.274 4.234 3.960 0.000 0.000 0.313 38 G HA3 0.274 4.234 3.960 0.000 0.000 0.313 38 G C -0.221 174.711 174.900 0.053 0.000 1.316 38 G CA -0.502 44.694 45.100 0.160 0.000 0.944 38 G HN 0.960 nan 8.290 nan 0.000 0.489 39 N N 1.964 120.669 118.700 0.009 0.000 2.727 39 N HA -0.234 4.506 4.740 0.000 0.000 0.249 39 N C 0.537 176.050 175.510 0.005 0.000 1.048 39 N CA 0.963 53.971 53.050 -0.071 0.000 0.714 39 N CB -0.419 37.971 38.487 -0.160 0.000 0.959 39 N HN 0.930 nan 8.380 nan 0.000 0.544 40 E N -2.426 117.824 120.200 0.083 0.000 3.496 40 E HA -0.270 4.080 4.350 0.000 0.000 0.300 40 E C -0.025 176.611 176.600 0.059 0.000 0.877 40 E CA 1.022 57.477 56.400 0.090 0.000 1.050 40 E CB -0.724 29.009 29.700 0.056 0.000 1.532 40 E HN 0.586 nan 8.360 nan 0.000 0.447 41 R N 0.574 121.107 120.500 0.054 0.000 2.437 41 R HA 0.639 4.979 4.340 0.000 0.000 0.310 41 R C -0.636 175.709 176.300 0.075 0.000 0.955 41 R CA 0.132 56.253 56.100 0.035 0.000 0.851 41 R CB 1.215 31.513 30.300 -0.003 0.000 1.161 41 R HN 0.073 nan 8.270 nan 0.000 0.446 42 A N 2.956 125.826 122.820 0.083 0.000 2.354 42 A HA 0.290 4.610 4.320 0.000 0.000 0.269 42 A C -1.074 176.601 177.584 0.151 0.000 1.109 42 A CA -0.229 51.907 52.037 0.166 0.000 0.800 42 A CB 0.563 19.633 19.000 0.116 0.000 1.045 42 A HN 0.842 nan 8.150 nan 0.000 0.489 43 H N 0.541 119.660 119.070 0.081 0.000 3.018 43 H HA 0.551 5.107 4.556 0.000 0.000 0.334 43 H C 0.054 175.414 175.328 0.053 0.000 0.983 43 H CA 0.222 56.271 56.048 0.001 0.000 1.363 43 H CB 0.880 30.610 29.762 -0.054 0.000 1.668 43 H HN 0.870 nan 8.280 nan 0.000 0.513 44 G N 2.447 111.024 108.800 -0.373 0.000 2.511 44 G HA2 0.460 4.420 3.960 0.000 0.000 0.316 44 G HA3 0.460 4.420 3.960 0.000 0.000 0.316 44 G C -1.084 173.554 174.900 -0.436 0.000 1.210 44 G CA -0.699 44.226 45.100 -0.292 0.000 0.969 44 G HN 0.541 nan 8.290 nan 0.000 0.492 45 Q N 0.776 120.453 119.800 -0.204 0.000 2.309 45 Q HA 0.162 4.502 4.340 0.000 0.000 0.270 45 Q C -0.972 175.010 176.000 -0.030 0.000 1.023 45 Q CA -0.612 55.121 55.803 -0.117 0.000 0.758 45 Q CB 2.180 30.885 28.738 -0.054 0.000 1.247 45 Q HN 0.765 nan 8.270 nan 0.000 0.455 46 D N 3.139 123.532 120.400 -0.011 0.000 2.531 46 D HA -0.064 4.576 4.640 0.000 0.000 0.239 46 D C 0.958 177.323 176.300 0.109 0.000 1.144 46 D CA 0.218 54.237 54.000 0.031 0.000 0.869 46 D CB 0.948 41.770 40.800 0.036 0.000 1.160 46 D HN 0.576 nan 8.370 nan 0.000 0.484 47 L N 3.455 124.759 121.223 0.136 0.000 2.447 47 L HA -0.100 4.240 4.340 0.000 0.000 0.225 47 L C 2.250 179.343 176.870 0.372 0.000 1.148 47 L CA 1.031 56.020 54.840 0.249 0.000 0.808 47 L CB -0.200 41.964 42.059 0.174 0.000 0.928 47 L HN 0.511 nan 8.230 nan 0.000 0.448 48 G N -0.930 108.022 108.800 0.254 0.000 3.042 48 G HA2 0.011 3.971 3.960 0.000 0.000 0.212 48 G HA3 0.011 3.971 3.960 0.000 0.000 0.212 48 G C 0.638 175.648 174.900 0.183 0.000 1.166 48 G CA 0.501 45.745 45.100 0.240 0.000 0.767 48 G HN 0.366 nan 8.290 nan 0.000 0.546 49 T N -3.858 110.798 114.554 0.170 0.000 2.932 49 T HA 0.630 4.980 4.350 0.000 0.000 0.289 49 T C 1.400 176.184 174.700 0.139 0.000 1.039 49 T CA 0.141 62.322 62.100 0.134 0.000 1.024 49 T CB 1.973 70.907 68.868 0.110 0.000 1.090 49 T HN 0.100 nan 8.240 nan 0.000 0.496 50 A N 0.956 123.848 122.820 0.121 0.000 2.125 50 A HA 0.189 4.509 4.320 0.000 0.000 0.219 50 A C 2.288 179.993 177.584 0.201 0.000 1.156 50 A CA 1.562 53.684 52.037 0.142 0.000 0.671 50 A CB -1.481 17.616 19.000 0.162 0.000 0.794 50 A HN 1.156 nan 8.150 nan 0.000 0.459 51 G N -0.038 108.858 108.800 0.160 0.000 2.470 51 G HA2 -0.114 3.846 3.960 0.000 0.000 0.220 51 G HA3 -0.114 3.846 3.960 0.000 0.000 0.220 51 G C 1.600 176.589 174.900 0.149 0.000 1.121 51 G CA 1.311 46.497 45.100 0.143 0.000 0.766 51 G HN 0.881 nan 8.290 nan 0.000 0.553 52 S N -1.907 113.903 115.700 0.184 0.000 2.631 52 S HA 0.185 4.655 4.470 0.000 0.000 0.217 52 S C 0.529 175.336 174.600 0.344 0.000 0.958 52 S CA -0.255 58.078 58.200 0.222 0.000 0.920 52 S CB -0.287 63.075 63.200 0.269 0.000 0.776 52 S HN 0.174 nan 8.310 nan 0.000 0.517 53 c N 2.351 121.145 118.600 0.323 0.000 2.386 53 c HA 0.686 5.257 4.570 0.000 0.000 0.318 53 c C -0.823 173.552 174.090 0.476 0.000 1.128 53 c CA -0.987 55.572 56.329 0.384 0.000 1.438 53 c CB -0.926 41.715 42.510 0.218 0.000 1.987 53 c HN 0.510 nan 8.230 nan 0.000 0.426 54 L N 5.989 127.509 121.223 0.494 0.000 2.289 54 L HA 0.523 4.863 4.340 0.000 0.000 0.285 54 L C 1.564 178.721 176.870 0.478 0.000 1.049 54 L CA 0.374 55.484 54.840 0.450 0.000 0.804 54 L CB 0.948 43.302 42.059 0.491 0.000 1.195 54 L HN 0.633 nan 8.230 nan 0.000 0.428 55 R N 1.455 122.125 120.500 0.284 0.000 2.120 55 R HA -0.031 4.309 4.340 0.000 0.000 0.234 55 R C -0.172 176.348 176.300 0.366 0.000 1.123 55 R CA 1.129 57.370 56.100 0.235 0.000 0.975 55 R CB 0.003 30.314 30.300 0.020 0.000 0.866 55 R HN 0.477 nan 8.270 nan 0.000 0.446 56 K N 0.198 120.812 120.400 0.356 0.000 2.371 56 K HA 0.230 4.550 4.320 0.000 0.000 0.251 56 K C -1.365 175.364 176.600 0.215 0.000 0.934 56 K CA -0.789 55.680 56.287 0.304 0.000 0.798 56 K CB 2.174 34.767 32.500 0.155 0.000 1.204 56 K HN -0.172 nan 8.250 nan 0.000 0.427 57 F N 1.110 120.873 119.950 -0.311 0.000 2.397 57 F HA 0.531 5.059 4.527 0.000 0.000 0.331 57 F C -0.272 175.318 175.800 -0.350 0.000 1.090 57 F CA 0.020 57.633 58.000 -0.646 0.000 1.065 57 F CB 1.628 39.733 39.000 -1.491 0.000 1.184 57 F HN 0.450 nan 8.300 nan 0.000 0.499 58 S N 2.150 116.934 115.700 -1.526 0.000 2.556 58 S HA 0.203 4.673 4.470 0.000 0.000 0.280 58 S C 0.347 174.336 174.600 -1.018 0.000 1.141 58 S CA -0.077 57.560 58.200 -0.939 0.000 0.883 58 S CB 0.953 63.989 63.200 -0.272 0.000 1.103 58 S HN 0.962 nan 8.310 nan 0.000 0.453 59 T N 1.153 115.340 114.554 -0.612 0.000 3.007 59 T HA 0.070 4.420 4.350 0.000 0.000 0.270 59 T C 0.638 175.237 174.700 -0.168 0.000 1.107 59 T CA 1.003 62.935 62.100 -0.279 0.000 1.118 59 T CB -0.266 68.525 68.868 -0.129 0.000 0.889 59 T HN 0.443 nan 8.240 nan 0.000 0.506 60 M N 2.549 122.031 119.600 -0.197 0.000 1.962 60 M HA 0.389 4.869 4.480 0.000 0.000 0.227 60 M C -2.654 173.595 176.300 -0.085 0.000 0.890 60 M CA -3.062 52.083 55.300 -0.257 0.000 0.843 60 M CB 1.946 34.307 32.600 -0.398 0.000 1.894 60 M HN -0.218 nan 8.290 nan 0.000 0.359 61 P HA 0.146 nan 4.420 nan 0.000 0.249 61 P C -0.638 176.817 177.300 0.258 0.000 1.241 61 P CA 0.440 63.635 63.100 0.158 0.000 0.781 61 P CB -0.441 31.412 31.700 0.256 0.000 1.088 62 F N -0.244 119.821 119.950 0.192 0.000 2.692 62 F HA 0.731 5.258 4.527 0.000 0.000 0.320 62 F C -1.412 174.554 175.800 0.278 0.000 1.123 62 F CA -1.868 56.240 58.000 0.180 0.000 0.961 62 F CB 0.453 39.543 39.000 0.150 0.000 1.383 62 F HN -0.272 nan 8.300 nan 0.000 0.483 63 L N 0.185 121.675 121.223 0.445 0.000 2.397 63 L HA 0.921 5.261 4.340 0.000 0.000 0.251 63 L C -1.232 175.881 176.870 0.405 0.000 1.064 63 L CA -1.425 53.607 54.840 0.320 0.000 0.859 63 L CB 1.605 43.763 42.059 0.165 0.000 1.468 63 L HN 0.870 nan 8.230 nan 0.000 0.411 64 F N -1.778 118.304 119.950 0.220 0.000 2.603 64 F HA 0.943 5.470 4.527 0.000 0.000 0.317 64 F C -0.849 175.014 175.800 0.105 0.000 1.066 64 F CA -1.286 56.812 58.000 0.163 0.000 0.941 64 F CB 1.489 40.587 39.000 0.163 0.000 1.291 64 F HN 0.671 nan 8.300 nan 0.000 0.472 65 c N 2.410 121.179 118.600 0.281 0.000 2.626 65 c HA 0.666 5.237 4.570 0.000 0.000 0.310 65 c C -0.442 173.771 174.090 0.205 0.000 1.191 65 c CA -0.745 55.676 56.329 0.153 0.000 1.517 65 c CB 1.250 43.809 42.510 0.081 0.000 2.102 65 c HN 0.981 nan 8.230 nan 0.000 0.479 66 N N 0.416 119.210 118.700 0.157 0.000 2.530 66 N HA 0.482 5.222 4.740 0.000 0.000 0.283 66 N C 0.523 176.080 175.510 0.077 0.000 1.238 66 N CA -1.017 52.113 53.050 0.133 0.000 0.971 66 N CB 0.164 38.736 38.487 0.141 0.000 1.195 66 N HN 0.594 nan 8.380 nan 0.000 0.583 67 I N -3.304 117.303 120.570 0.061 0.000 2.700 67 I HA 0.009 4.179 4.170 0.000 0.000 0.261 67 I C 0.440 176.577 176.117 0.034 0.000 1.219 67 I CA 1.109 62.434 61.300 0.041 0.000 1.463 67 I CB -0.850 37.169 38.000 0.032 0.000 1.092 67 I HN 0.346 nan 8.210 nan 0.000 0.452 68 N N 1.942 120.665 118.700 0.037 0.000 2.314 68 N HA -0.032 4.708 4.740 0.000 0.000 0.200 68 N C 0.119 175.643 175.510 0.024 0.000 1.135 68 N CA 0.391 53.458 53.050 0.028 0.000 0.835 68 N CB -0.712 37.792 38.487 0.028 0.000 0.989 68 N HN 0.619 nan 8.380 nan 0.000 0.478 69 N N -0.189 118.528 118.700 0.027 0.000 2.754 69 N HA -0.181 4.559 4.740 0.000 0.000 0.248 69 N C -1.394 174.124 175.510 0.013 0.000 1.093 69 N CA -0.021 53.041 53.050 0.020 0.000 0.699 69 N CB -0.747 37.748 38.487 0.013 0.000 1.016 69 N HN -0.146 nan 8.380 nan 0.000 0.552 70 V N 1.385 121.310 119.914 0.018 0.000 2.448 70 V HA 0.468 4.588 4.120 0.000 0.000 0.295 70 V C 0.494 176.576 176.094 -0.019 0.000 1.025 70 V CA -0.617 61.684 62.300 0.000 0.000 0.859 70 V CB 1.699 33.526 31.823 0.007 0.000 0.988 70 V HN 0.255 nan 8.190 nan 0.000 0.431 71 c N 4.128 122.692 118.600 -0.060 0.000 2.435 71 c HA 0.582 5.152 4.570 0.000 0.000 0.333 71 c C 0.077 174.027 174.090 -0.234 0.000 1.202 71 c CA -0.916 55.331 56.329 -0.138 0.000 1.830 71 c CB 1.018 43.477 42.510 -0.085 0.000 2.326 71 c HN 0.846 nan 8.230 nan 0.000 0.507 72 N N 1.181 119.565 118.700 -0.528 0.000 2.354 72 N HA 0.480 5.221 4.740 0.000 0.000 0.287 72 N C -1.572 173.670 175.510 -0.447 0.000 1.016 72 N CA -0.276 52.465 53.050 -0.514 0.000 0.871 72 N CB 1.991 40.088 38.487 -0.649 0.000 1.299 72 N HN 0.683 nan 8.380 nan 0.000 0.482 73 F N 2.167 121.930 119.950 -0.312 0.000 2.444 73 F HA 0.498 5.025 4.527 0.000 0.000 0.342 73 F C 0.696 176.394 175.800 -0.171 0.000 1.121 73 F CA -0.728 57.137 58.000 -0.225 0.000 0.997 73 F CB 0.993 39.896 39.000 -0.161 0.000 1.130 73 F HN 0.682 nan 8.300 nan 0.000 0.454 74 A N 3.715 126.006 122.820 -0.882 0.000 2.704 74 A HA -0.233 4.087 4.320 0.000 0.000 0.299 74 A C 0.850 178.182 177.584 -0.421 0.000 1.507 74 A CA 1.334 52.892 52.037 -0.798 0.000 0.776 74 A CB -2.217 16.027 19.000 -1.260 0.000 1.027 74 A HN 0.823 nan 8.150 nan 0.000 0.475 75 S N -2.082 113.477 115.700 -0.236 0.000 2.578 75 S HA 0.228 4.698 4.470 0.000 0.000 0.228 75 S C 1.152 175.728 174.600 -0.041 0.000 1.022 75 S CA 0.483 58.608 58.200 -0.126 0.000 0.967 75 S CB 0.432 63.574 63.200 -0.096 0.000 0.914 75 S HN 0.775 nan 8.310 nan 0.000 0.515 76 R N 1.382 121.889 120.500 0.012 0.000 2.471 76 R HA 0.400 4.740 4.340 0.000 0.000 0.113 76 R C -0.798 175.470 176.300 -0.053 0.000 1.392 76 R CA -0.417 55.707 56.100 0.040 0.000 1.211 76 R CB 0.383 30.786 30.300 0.172 0.000 1.102 76 R HN 0.039 nan 8.270 nan 0.000 0.430 77 N N 1.304 119.969 118.700 -0.059 0.000 2.703 77 N HA 0.191 4.931 4.740 0.000 0.000 0.283 77 N C -1.702 173.681 175.510 -0.212 0.000 1.851 77 N CA -0.089 52.855 53.050 -0.177 0.000 0.826 77 N CB 1.064 39.457 38.487 -0.156 0.000 1.239 77 N HN 0.321 nan 8.380 nan 0.000 0.495 78 D N 0.206 120.523 120.400 -0.139 0.000 2.387 78 D HA 0.420 5.060 4.640 0.000 0.000 0.255 78 D C -0.211 176.038 176.300 -0.084 0.000 1.081 78 D CA 0.136 54.167 54.000 0.052 0.000 0.994 78 D CB 1.119 42.078 40.800 0.265 0.000 1.127 78 D HN 0.083 nan 8.370 nan 0.000 0.513 79 Y N -0.838 119.558 120.300 0.161 0.000 2.605 79 Y HA 0.481 5.032 4.550 0.000 0.000 0.343 79 Y C 0.206 176.092 175.900 -0.024 0.000 1.036 79 Y CA -1.085 57.002 58.100 -0.022 0.000 1.065 79 Y CB 1.709 40.070 38.460 -0.165 0.000 1.288 79 Y HN 0.213 nan 8.280 nan 0.000 0.481 80 S N 0.029 115.675 115.700 -0.090 0.000 2.547 80 S HA 0.774 5.244 4.470 0.000 0.000 0.281 80 S C -1.942 172.413 174.600 -0.408 0.000 1.118 80 S CA -0.806 57.332 58.200 -0.103 0.000 0.947 80 S CB 1.017 64.314 63.200 0.162 0.000 1.053 80 S HN 0.500 nan 8.310 nan 0.000 0.482 81 Y N 0.688 120.737 120.300 -0.419 0.000 2.376 81 Y HA 0.688 5.238 4.550 0.000 0.000 0.340 81 Y C -0.998 174.681 175.900 -0.368 0.000 0.965 81 Y CA -0.596 57.341 58.100 -0.271 0.000 1.078 81 Y CB 1.519 39.630 38.460 -0.582 0.000 1.193 81 Y HN 0.782 nan 8.280 nan 0.000 0.452 82 W N 3.177 124.629 121.300 0.253 0.000 2.844 82 W HA 0.589 5.249 4.660 0.000 0.000 0.340 82 W C -1.310 175.353 176.519 0.240 0.000 1.093 82 W CA -0.958 56.533 57.345 0.242 0.000 1.212 82 W CB 0.896 30.528 29.460 0.287 0.000 1.422 82 W HN 0.180 nan 8.180 nan 0.000 0.515 83 L N 2.854 124.313 121.223 0.393 0.000 2.485 83 L HA 0.256 4.596 4.340 0.000 0.000 0.275 83 L C 0.797 177.847 176.870 0.300 0.000 1.207 83 L CA 0.506 55.511 54.840 0.275 0.000 0.855 83 L CB 0.093 42.230 42.059 0.130 0.000 1.114 83 L HN 0.535 nan 8.230 nan 0.000 0.485 84 S N 1.042 116.894 115.700 0.253 0.000 2.766 84 S HA 0.865 5.336 4.470 0.000 0.000 0.307 84 S C 0.003 174.709 174.600 0.176 0.000 1.121 84 S CA -0.176 58.168 58.200 0.239 0.000 0.980 84 S CB 1.584 64.962 63.200 0.297 0.000 1.159 84 S HN 0.733 nan 8.310 nan 0.000 0.546 85 T N -2.591 112.053 114.554 0.150 0.000 2.910 85 T HA 0.580 4.930 4.350 0.000 0.000 0.279 85 T C -2.361 172.362 174.700 0.037 0.000 0.989 85 T CA -1.828 60.307 62.100 0.058 0.000 0.968 85 T CB 0.293 69.152 68.868 -0.016 0.000 1.135 85 T HN 0.363 nan 8.240 nan 0.000 0.562 86 P HA 0.159 nan 4.420 nan 0.000 0.242 86 P C 0.050 177.299 177.300 -0.084 0.000 1.197 86 P CA 0.160 63.233 63.100 -0.044 0.000 0.765 86 P CB -0.096 31.574 31.700 -0.049 0.000 0.936 87 E N 1.807 121.916 120.200 -0.151 0.000 2.729 87 E HA -0.043 4.308 4.350 0.000 0.000 0.246 87 E C -1.973 174.528 176.600 -0.165 0.000 0.984 87 E CA -1.336 54.877 56.400 -0.312 0.000 0.951 87 E CB -0.622 28.605 29.700 -0.787 0.000 0.914 87 E HN 0.157 nan 8.360 nan 0.000 0.509 88 P HA -0.042 nan 4.420 nan 0.000 0.267 88 P C -0.412 176.968 177.300 0.134 0.000 1.200 88 P CA 0.125 63.211 63.100 -0.022 0.000 0.772 88 P CB 0.465 32.141 31.700 -0.039 0.000 0.855 89 M N 4.443 124.101 119.600 0.096 0.000 2.228 89 M HA 0.251 4.731 4.480 0.000 0.000 0.351 89 M C -2.148 174.218 176.300 0.110 0.000 1.233 89 M CA -1.604 53.792 55.300 0.159 0.000 1.129 89 M CB 0.201 32.794 32.600 -0.011 0.000 1.604 89 M HN 0.186 nan 8.290 nan 0.000 0.457 90 P HA -0.052 nan 4.420 nan 0.000 0.265 90 P C 0.370 177.687 177.300 0.027 0.000 1.187 90 P CA 0.177 63.323 63.100 0.076 0.000 0.766 90 P CB 0.462 32.196 31.700 0.057 0.000 0.820 91 M N 2.828 122.439 119.600 0.018 0.000 2.149 91 M HA -0.202 4.278 4.480 0.000 0.000 0.261 91 M C 1.651 177.950 176.300 -0.001 0.000 1.064 91 M CA 2.357 57.659 55.300 0.003 0.000 1.102 91 M CB -0.262 32.339 32.600 0.002 0.000 1.369 91 M HN 0.440 nan 8.290 nan 0.000 0.408 92 S N 0.025 115.726 115.700 0.001 0.000 2.447 92 S HA -0.116 4.354 4.470 0.000 0.000 0.233 92 S C 1.302 175.896 174.600 -0.009 0.000 1.006 92 S CA 1.157 59.356 58.200 -0.002 0.000 0.957 92 S CB -0.593 62.607 63.200 -0.001 0.000 0.773 92 S HN 0.760 nan 8.310 nan 0.000 0.507 93 M N -0.973 118.618 119.600 -0.016 0.000 2.908 93 M HA -0.198 4.283 4.480 0.000 0.000 0.191 93 M C 0.397 176.668 176.300 -0.048 0.000 0.619 93 M CA 0.567 55.846 55.300 -0.034 0.000 0.709 93 M CB -2.432 30.151 32.600 -0.028 0.000 2.554 93 M HN 0.586 nan 8.290 nan 0.000 0.356 94 A N 0.187 122.986 122.820 -0.035 0.000 2.286 94 A HA 0.712 5.032 4.320 0.000 0.000 0.286 94 A C -2.083 175.465 177.584 -0.061 0.000 1.097 94 A CA -1.103 50.915 52.037 -0.031 0.000 0.821 94 A CB 0.088 19.080 19.000 -0.013 0.000 1.076 94 A HN 0.091 nan 8.150 nan 0.000 0.490 95 P HA 0.139 nan 4.420 nan 0.000 0.266 95 P C -0.803 176.444 177.300 -0.089 0.000 1.193 95 P CA 0.544 63.612 63.100 -0.054 0.000 0.770 95 P CB 0.235 31.959 31.700 0.039 0.000 0.836 96 I N 1.605 122.077 120.570 -0.163 0.000 2.428 96 I HA 0.432 4.602 4.170 0.000 0.000 0.296 96 I C 0.795 176.840 176.117 -0.119 0.000 0.985 96 I CA -0.177 61.012 61.300 -0.186 0.000 1.260 96 I CB 1.474 39.224 38.000 -0.416 0.000 1.389 96 I HN 0.356 nan 8.210 nan 0.000 0.484 97 T N 1.169 115.681 114.554 -0.071 0.000 2.883 97 T HA 0.754 5.104 4.350 0.000 0.000 0.296 97 T C 0.312 174.996 174.700 -0.027 0.000 1.117 97 T CA -0.151 61.923 62.100 -0.042 0.000 1.006 97 T CB 1.591 70.444 68.868 -0.025 0.000 1.191 97 T HN 1.118 nan 8.240 nan 0.000 0.508 98 G N 1.797 110.587 108.800 -0.017 0.000 2.596 98 G HA2 -0.365 3.596 3.960 0.000 0.000 0.295 98 G HA3 -0.365 3.596 3.960 0.000 0.000 0.295 98 G C 0.765 175.657 174.900 -0.014 0.000 1.240 98 G CA 1.166 46.261 45.100 -0.008 0.000 0.985 98 G HN 1.232 nan 8.290 nan 0.000 0.555 99 E N 0.991 121.185 120.200 -0.011 0.000 2.204 99 E HA -0.057 4.293 4.350 0.000 0.000 0.195 99 E C 2.199 178.793 176.600 -0.010 0.000 0.990 99 E CA 1.765 58.155 56.400 -0.017 0.000 0.821 99 E CB -0.358 29.337 29.700 -0.008 0.000 0.750 99 E HN 0.452 nan 8.360 nan 0.000 0.477 100 N N 0.350 119.057 118.700 0.011 0.000 2.519 100 N HA -0.111 4.629 4.740 0.000 0.000 0.186 100 N C 1.153 176.737 175.510 0.124 0.000 1.062 100 N CA 0.633 53.721 53.050 0.064 0.000 0.910 100 N CB 0.023 38.546 38.487 0.061 0.000 0.958 100 N HN 0.300 nan 8.380 nan 0.000 0.445 101 I N 0.811 121.388 120.570 0.010 0.000 2.406 101 I HA -0.116 4.054 4.170 0.000 0.000 0.249 101 I C 2.430 178.523 176.117 -0.040 0.000 1.122 101 I CA 0.464 61.738 61.300 -0.044 0.000 1.431 101 I CB -0.757 37.135 38.000 -0.180 0.000 1.087 101 I HN 0.077 nan 8.210 nan 0.000 0.424 102 R N 2.077 122.494 120.500 -0.139 0.000 2.133 102 R HA -0.196 4.145 4.340 0.000 0.000 0.245 102 R C -0.709 175.538 176.300 -0.088 0.000 1.137 102 R CA 2.293 58.287 56.100 -0.178 0.000 0.947 102 R CB -1.483 28.753 30.300 -0.107 0.000 0.865 102 R HN 0.191 nan 8.270 nan 0.000 0.437 103 P HA -0.091 nan 4.420 nan 0.000 0.228 103 P C 0.199 177.326 177.300 -0.289 0.000 1.151 103 P CA 1.150 64.134 63.100 -0.192 0.000 0.770 103 P CB 0.021 31.545 31.700 -0.292 0.000 0.786 104 F N -1.577 118.317 119.950 -0.093 0.000 2.746 104 F HA 0.194 4.721 4.527 0.000 0.000 0.297 104 F C 1.193 176.963 175.800 -0.049 0.000 1.113 104 F CA -0.093 57.877 58.000 -0.050 0.000 1.367 104 F CB -0.330 38.635 39.000 -0.059 0.000 1.111 104 F HN -0.235 nan 8.300 nan 0.000 0.590 105 I N -0.110 120.482 120.570 0.036 0.000 2.342 105 I HA 0.133 4.303 4.170 0.000 0.000 0.291 105 I C 0.736 176.934 176.117 0.134 0.000 1.010 105 I CA -0.560 60.761 61.300 0.035 0.000 1.308 105 I CB 1.091 38.935 38.000 -0.260 0.000 1.400 105 I HN -0.144 nan 8.210 nan 0.000 0.488 106 S N 6.441 122.267 115.700 0.211 0.000 2.579 106 S HA 0.316 4.786 4.470 0.000 0.000 0.275 106 S C 0.164 174.896 174.600 0.221 0.000 1.345 106 S CA -0.504 57.813 58.200 0.195 0.000 1.031 106 S CB 0.493 63.824 63.200 0.218 0.000 0.892 106 S HN 0.441 nan 8.310 nan 0.000 0.529 107 R N 1.045 121.619 120.500 0.123 0.000 2.674 107 R HA 0.667 5.007 4.340 0.000 0.000 0.266 107 R C -0.235 176.136 176.300 0.119 0.000 1.016 107 R CA -0.524 55.607 56.100 0.050 0.000 1.062 107 R CB 0.740 30.999 30.300 -0.068 0.000 1.142 107 R HN 0.909 nan 8.270 nan 0.000 0.517 108 c N -2.024 116.629 118.600 0.088 0.000 3.291 108 c HA 0.965 5.535 4.570 0.000 0.000 0.316 108 c C -0.676 173.409 174.090 -0.008 0.000 1.391 108 c CA -1.213 55.112 56.329 -0.007 0.000 1.394 108 c CB 1.492 43.983 42.510 -0.032 0.000 1.744 108 c HN 0.830 nan 8.230 nan 0.000 0.461 109 A N 0.497 123.220 122.820 -0.162 0.000 2.422 109 A HA 0.790 5.110 4.320 0.000 0.000 0.302 109 A C -1.272 176.097 177.584 -0.359 0.000 1.041 109 A CA -0.409 51.465 52.037 -0.271 0.000 0.708 109 A CB 1.339 20.229 19.000 -0.182 0.000 1.257 109 A HN 1.382 nan 8.150 nan 0.000 0.414 110 V N 1.537 121.122 119.914 -0.548 0.000 2.370 110 V HA 0.468 4.588 4.120 0.000 0.000 0.283 110 V C -0.329 175.576 176.094 -0.315 0.000 1.023 110 V CA -0.343 61.677 62.300 -0.467 0.000 0.857 110 V CB 0.782 32.125 31.823 -0.800 0.000 0.985 110 V HN 1.038 nan 8.190 nan 0.000 0.443 111 c N 3.450 121.961 118.600 -0.148 0.000 2.707 111 c HA 0.590 5.160 4.570 0.000 0.000 0.313 111 c C 0.050 174.134 174.090 -0.010 0.000 1.209 111 c CA -1.065 55.218 56.329 -0.076 0.000 1.635 111 c CB 1.521 44.010 42.510 -0.034 0.000 2.206 111 c HN 0.918 nan 8.230 nan 0.000 0.485 112 E N 1.152 121.357 120.200 0.007 0.000 2.174 112 E HA 0.600 4.950 4.350 0.000 0.000 0.282 112 E C -0.465 176.173 176.600 0.064 0.000 0.992 112 E CA -0.099 56.325 56.400 0.040 0.000 0.803 112 E CB 0.966 30.683 29.700 0.027 0.000 1.090 112 E HN 0.864 nan 8.360 nan 0.000 0.396 113 A N 5.055 127.942 122.820 0.111 0.000 2.320 113 A HA 0.509 4.829 4.320 0.000 0.000 0.334 113 A C -1.963 175.730 177.584 0.182 0.000 1.147 113 A CA -1.374 50.732 52.037 0.114 0.000 0.820 113 A CB 1.020 20.075 19.000 0.092 0.000 1.218 113 A HN 0.689 nan 8.150 nan 0.000 0.482 114 P HA 0.188 nan 4.420 nan 0.000 0.236 114 P C 0.281 177.661 177.300 0.134 0.000 1.177 114 P CA 1.350 64.529 63.100 0.131 0.000 0.773 114 P CB 0.423 32.147 31.700 0.041 0.000 0.878 115 A N -0.874 121.903 122.820 -0.071 0.000 2.583 115 A HA 0.671 4.992 4.320 0.000 0.000 0.289 115 A C -0.382 176.720 177.584 -0.803 0.000 1.151 115 A CA -0.803 50.920 52.037 -0.523 0.000 0.695 115 A CB 0.701 19.449 19.000 -0.420 0.000 1.290 115 A HN -0.150 nan 8.150 nan 0.000 0.419 116 M N 0.750 119.718 119.600 -1.053 0.000 2.240 116 M HA 0.400 4.880 4.480 0.000 0.000 0.333 116 M C -0.733 175.410 176.300 -0.261 0.000 1.110 116 M CA 0.017 54.926 55.300 -0.651 0.000 1.173 116 M CB 0.907 33.210 32.600 -0.494 0.000 1.458 116 M HN 0.394 nan 8.290 nan 0.000 0.458 117 V N 3.562 123.442 119.914 -0.056 0.000 2.680 117 V HA 0.647 4.768 4.120 0.000 0.000 0.309 117 V C -0.224 175.930 176.094 0.100 0.000 1.052 117 V CA -0.769 61.563 62.300 0.054 0.000 0.908 117 V CB 1.903 33.711 31.823 -0.025 0.000 1.001 117 V HN 0.998 nan 8.190 nan 0.000 0.431 118 M N 3.053 122.711 119.600 0.095 0.000 2.716 118 M HA 1.022 5.502 4.480 0.000 0.000 0.278 118 M C -1.204 175.005 176.300 -0.151 0.000 1.281 118 M CA -0.775 54.507 55.300 -0.031 0.000 0.814 118 M CB 2.445 34.979 32.600 -0.110 0.000 1.719 118 M HN 0.639 nan 8.290 nan 0.000 0.457 119 A N 1.244 123.964 122.820 -0.167 0.000 2.386 119 A HA 0.838 5.158 4.320 0.000 0.000 0.311 119 A C -0.829 176.554 177.584 -0.334 0.000 1.068 119 A CA -0.645 51.239 52.037 -0.254 0.000 0.743 119 A CB 1.620 20.526 19.000 -0.156 0.000 1.258 119 A HN 1.337 nan 8.150 nan 0.000 0.429 120 V N -0.076 119.566 119.914 -0.452 0.000 2.823 120 V HA 0.739 4.859 4.120 0.000 0.000 0.312 120 V C -0.772 174.983 176.094 -0.565 0.000 1.072 120 V CA -0.743 61.319 62.300 -0.397 0.000 0.937 120 V CB 1.738 33.391 31.823 -0.283 0.000 1.013 120 V HN 0.887 nan 8.190 nan 0.000 0.430 121 H N 2.464 121.510 119.070 -0.041 0.000 2.572 121 H HA 0.474 5.030 4.556 0.000 0.000 0.359 121 H C 0.576 175.894 175.328 -0.016 0.000 1.134 121 H CA 0.109 56.153 56.048 -0.006 0.000 1.187 121 H CB 2.441 32.218 29.762 0.025 0.000 1.597 121 H HN 0.885 nan 8.280 nan 0.000 0.524 122 S N 1.335 117.089 115.700 0.090 0.000 2.470 122 S HA -0.068 4.402 4.470 0.000 0.000 0.222 122 S C 0.592 175.222 174.600 0.049 0.000 1.024 122 S CA 0.086 58.309 58.200 0.039 0.000 0.931 122 S CB 0.236 63.439 63.200 0.006 0.000 0.791 122 S HN 0.733 nan 8.310 nan 0.000 0.513 123 Q N 1.176 121.024 119.800 0.080 0.000 2.494 123 Q HA -0.148 4.192 4.340 0.000 0.000 0.272 123 Q C -0.071 175.949 176.000 0.034 0.000 1.145 123 Q CA 0.949 56.790 55.803 0.062 0.000 0.943 123 Q CB -2.588 26.174 28.738 0.039 0.000 1.338 123 Q HN 0.919 nan 8.270 nan 0.000 0.492 124 T N -3.776 110.794 114.554 0.026 0.000 2.754 124 T HA 0.645 4.996 4.350 0.000 0.000 0.296 124 T C 0.786 175.478 174.700 -0.013 0.000 1.205 124 T CA -0.474 61.625 62.100 -0.002 0.000 1.009 124 T CB 0.861 69.722 68.868 -0.011 0.000 1.368 124 T HN 0.327 nan 8.240 nan 0.000 0.509 125 I N -1.699 118.848 120.570 -0.039 0.000 3.444 125 I HA 0.169 4.339 4.170 0.000 0.000 0.287 125 I C 0.218 176.305 176.117 -0.050 0.000 1.302 125 I CA -0.109 61.159 61.300 -0.053 0.000 1.368 125 I CB -0.329 37.624 38.000 -0.078 0.000 1.048 125 I HN 0.340 nan 8.210 nan 0.000 0.487 126 Q N 1.942 121.718 119.800 -0.040 0.000 2.227 126 Q HA 0.500 4.840 4.340 0.000 0.000 0.245 126 Q C -0.312 175.661 176.000 -0.044 0.000 0.926 126 Q CA -0.615 55.164 55.803 -0.039 0.000 0.895 126 Q CB 2.677 31.397 28.738 -0.031 0.000 1.230 126 Q HN 0.331 nan 8.270 nan 0.000 0.450 127 I N 4.521 125.061 120.570 -0.049 0.000 2.416 127 I HA 0.119 4.290 4.170 0.000 0.000 0.288 127 I C -1.757 174.329 176.117 -0.053 0.000 1.051 127 I CA -1.718 59.547 61.300 -0.057 0.000 1.375 127 I CB 1.052 39.018 38.000 -0.055 0.000 1.407 127 I HN 0.250 nan 8.210 nan 0.000 0.516 128 P HA 0.072 nan 4.420 nan 0.000 0.271 128 P C -1.130 176.120 177.300 -0.082 0.000 1.216 128 P CA -0.315 62.742 63.100 -0.071 0.000 0.776 128 P CB 0.631 32.278 31.700 -0.088 0.000 0.881 129 Q N 0.794 120.549 119.800 -0.075 0.000 2.340 129 Q HA 0.238 4.578 4.340 0.000 0.000 0.249 129 Q C -0.110 175.827 176.000 -0.106 0.000 0.957 129 Q CA -0.348 55.412 55.803 -0.072 0.000 0.882 129 Q CB 0.562 29.268 28.738 -0.054 0.000 1.235 129 Q HN 0.490 nan 8.270 nan 0.000 0.439 130 c N 2.958 121.505 118.600 -0.088 0.000 2.605 130 c HA 0.294 4.864 4.570 0.000 0.000 0.404 130 c C -1.742 172.273 174.090 -0.125 0.000 1.284 130 c CA -1.065 55.194 56.329 -0.117 0.000 2.199 130 c CB -0.435 42.065 42.510 -0.018 0.000 2.647 130 c HN 0.664 nan 8.230 nan 0.000 0.604 131 P HA 0.094 nan 4.420 nan 0.000 0.268 131 P C -0.278 177.047 177.300 0.042 0.000 1.208 131 P CA 0.224 63.182 63.100 -0.238 0.000 0.777 131 P CB 0.220 31.534 31.700 -0.643 0.000 0.875 132 T N 1.965 116.561 114.554 0.069 0.000 2.871 132 T HA 0.314 4.664 4.350 0.000 0.000 0.296 132 T C 1.349 176.189 174.700 0.234 0.000 0.998 132 T CA 1.468 63.637 62.100 0.115 0.000 1.162 132 T CB -0.467 68.441 68.868 0.067 0.000 0.947 132 T HN 0.820 nan 8.240 nan 0.000 0.536 133 G N 2.336 111.246 108.800 0.183 0.000 2.176 133 G HA2 -0.179 3.781 3.960 0.000 0.000 0.232 133 G HA3 -0.179 3.781 3.960 0.000 0.000 0.232 133 G C -0.259 174.681 174.900 0.067 0.000 0.986 133 G CA -0.657 44.513 45.100 0.116 0.000 0.643 133 G HN 0.622 nan 8.290 nan 0.000 0.522 134 W N 1.018 122.285 121.300 -0.054 0.000 2.639 134 W HA 0.792 5.452 4.660 0.000 0.000 0.347 134 W C 0.273 176.754 176.519 -0.063 0.000 1.067 134 W CA -0.605 56.699 57.345 -0.069 0.000 1.218 134 W CB 1.798 31.208 29.460 -0.083 0.000 1.393 134 W HN 0.126 nan 8.180 nan 0.000 0.557 135 S N 0.708 116.492 115.700 0.139 0.000 2.532 135 S HA 0.446 4.916 4.470 0.000 0.000 0.301 135 S C -0.436 174.195 174.600 0.051 0.000 1.083 135 S CA -0.787 57.453 58.200 0.067 0.000 1.025 135 S CB 1.755 64.967 63.200 0.020 0.000 1.056 135 S HN 0.351 nan 8.310 nan 0.000 0.494 136 S N 1.606 117.322 115.700 0.026 0.000 2.548 136 S HA 0.340 4.810 4.470 0.000 0.000 0.277 136 S C 0.770 175.376 174.600 0.009 0.000 1.315 136 S CA -0.584 57.614 58.200 -0.003 0.000 1.050 136 S CB -0.109 63.093 63.200 0.004 0.000 0.918 136 S HN 0.641 nan 8.310 nan 0.000 0.497 137 L N 3.157 124.356 121.223 -0.039 0.000 2.388 137 L HA 0.414 4.754 4.340 0.000 0.000 0.209 137 L C 0.087 177.123 176.870 0.276 0.000 1.061 137 L CA -0.107 54.770 54.840 0.062 0.000 0.834 137 L CB 0.093 42.114 42.059 -0.064 0.000 1.029 137 L HN 0.876 nan 8.230 nan 0.000 0.473 138 W N 0.200 121.521 121.300 0.036 0.000 2.986 138 W HA 0.539 5.199 4.660 0.000 0.000 0.345 138 W C -1.802 174.732 176.519 0.025 0.000 1.191 138 W CA -1.515 55.852 57.345 0.037 0.000 1.170 138 W CB 0.265 29.758 29.460 0.055 0.000 1.438 138 W HN -0.178 nan 8.180 nan 0.000 0.567 139 I N 0.819 121.617 120.570 0.380 0.000 2.957 139 I HA 1.051 5.221 4.170 0.000 0.000 0.310 139 I C 0.097 176.391 176.117 0.295 0.000 1.063 139 I CA -0.494 60.931 61.300 0.209 0.000 1.033 139 I CB 1.131 39.169 38.000 0.063 0.000 1.230 139 I HN 1.195 nan 8.210 nan 0.000 0.447 140 G N 2.485 111.373 108.800 0.147 0.000 2.529 140 G HA2 0.471 4.431 3.960 0.000 0.000 0.238 140 G HA3 0.471 4.431 3.960 0.000 0.000 0.238 140 G C -2.333 172.508 174.900 -0.098 0.000 1.207 140 G CA -0.519 44.671 45.100 0.150 0.000 0.928 140 G HN 0.586 nan 8.290 nan 0.000 0.495 141 Y N 0.559 121.090 120.300 0.385 0.000 2.409 141 Y HA 0.588 5.139 4.550 0.000 0.000 0.343 141 Y C 0.480 176.773 175.900 0.656 0.000 0.973 141 Y CA -0.780 57.593 58.100 0.456 0.000 1.064 141 Y CB 2.458 41.168 38.460 0.417 0.000 1.207 141 Y HN 0.293 nan 8.280 nan 0.000 0.452 142 S N 3.822 119.962 115.700 0.734 0.000 2.465 142 S HA 0.073 4.543 4.470 0.000 0.000 0.307 142 S C -0.764 174.244 174.600 0.680 0.000 1.187 142 S CA -0.150 58.425 58.200 0.626 0.000 1.141 142 S CB -0.781 62.649 63.200 0.383 0.000 1.108 142 S HN 0.410 nan 8.310 nan 0.000 0.525 143 F N 4.791 124.902 119.950 0.268 0.000 2.391 143 F HA 0.399 4.926 4.527 0.000 0.000 0.359 143 F C 0.636 176.345 175.800 -0.152 0.000 1.122 143 F CA -0.959 56.912 58.000 -0.215 0.000 1.120 143 F CB 0.511 39.326 39.000 -0.309 0.000 1.142 143 F HN 0.297 nan 8.300 nan 0.000 0.483 144 V N 6.024 125.692 119.914 -0.410 0.000 2.521 144 V HA 0.126 4.246 4.120 0.000 0.000 0.239 144 V C 0.591 176.320 176.094 -0.609 0.000 1.053 144 V CA 1.403 63.461 62.300 -0.402 0.000 1.073 144 V CB -0.395 31.309 31.823 -0.197 0.000 0.746 144 V HN 0.794 nan 8.190 nan 0.000 0.476 145 M N -0.363 118.842 119.600 -0.658 0.000 3.419 145 M HA 0.600 5.080 4.480 0.000 0.000 0.287 145 M C -1.535 174.526 176.300 -0.399 0.000 1.333 145 M CA -0.796 54.083 55.300 -0.702 0.000 0.843 145 M CB 2.309 34.510 32.600 -0.665 0.000 1.686 145 M HN 0.297 nan 8.290 nan 0.000 0.491 146 H N -1.347 117.541 119.070 -0.304 0.000 3.037 146 H HA 0.744 5.300 4.556 0.000 0.000 0.336 146 H C -2.041 173.227 175.328 -0.101 0.000 1.323 146 H CA -0.328 55.728 56.048 0.013 0.000 1.159 146 H CB 1.700 31.350 29.762 -0.186 0.000 1.882 146 H HN 1.008 nan 8.280 nan 0.000 0.535 147 T N -1.476 113.279 114.554 0.334 0.000 2.900 147 T HA 0.622 4.972 4.350 0.000 0.000 0.303 147 T C -0.373 174.544 174.700 0.361 0.000 1.142 147 T CA -0.288 61.932 62.100 0.200 0.000 1.007 147 T CB 2.714 71.724 68.868 0.237 0.000 1.156 147 T HN 0.704 nan 8.240 nan 0.000 0.490 148 S N 0.053 115.891 115.700 0.230 0.000 4.143 148 S HA 0.751 5.221 4.470 0.000 0.000 0.215 148 S C -0.090 174.600 174.600 0.149 0.000 1.163 148 S CA 0.062 58.428 58.200 0.277 0.000 1.458 148 S CB -0.132 63.316 63.200 0.413 0.000 1.636 148 S HN 1.466 nan 8.310 nan 0.000 0.716 149 A N 0.493 123.383 122.820 0.116 0.000 2.567 149 A HA 0.449 4.769 4.320 0.000 0.000 0.240 149 A C 1.382 178.939 177.584 -0.045 0.000 1.053 149 A CA 0.893 52.908 52.037 -0.036 0.000 0.755 149 A CB -1.460 17.329 19.000 -0.351 0.000 0.978 149 A HN 2.066 nan 8.150 nan 0.000 0.507 150 G N 1.147 109.950 108.800 0.005 0.000 2.187 150 G HA2 0.077 4.037 3.960 0.000 0.000 0.261 150 G HA3 0.077 4.037 3.960 0.000 0.000 0.261 150 G C 1.129 176.046 174.900 0.029 0.000 1.000 150 G CA 1.233 46.345 45.100 0.021 0.000 0.718 150 G HN 2.724 nan 8.290 nan 0.000 0.519 151 A N -2.269 120.583 122.820 0.053 0.000 2.861 151 A HA -0.169 4.151 4.320 0.000 0.000 0.261 151 A C 0.742 178.335 177.584 0.015 0.000 1.351 151 A CA 2.339 54.419 52.037 0.072 0.000 0.904 151 A CB -1.290 17.754 19.000 0.073 0.000 1.076 151 A HN 0.985 nan 8.150 nan 0.000 0.729 152 E N -0.629 119.569 120.200 -0.004 0.000 2.318 152 E HA 0.657 5.007 4.350 0.000 0.000 0.265 152 E C 0.726 177.251 176.600 -0.125 0.000 1.069 152 E CA 0.839 57.210 56.400 -0.049 0.000 0.893 152 E CB 1.463 31.163 29.700 -0.000 0.000 1.076 152 E HN 1.264 nan 8.360 nan 0.000 0.414 153 G N -0.287 108.327 108.800 -0.309 0.000 2.341 153 G HA2 0.442 4.402 3.960 0.000 0.000 0.299 153 G HA3 0.442 4.402 3.960 0.000 0.000 0.299 153 G C -1.063 173.316 174.900 -0.869 0.000 1.274 153 G CA 0.131 44.782 45.100 -0.749 0.000 0.853 153 G HN 0.649 nan 8.290 nan 0.000 0.493 154 S N -2.267 112.678 115.700 -1.259 0.000 2.757 154 S HA 0.958 5.429 4.470 0.000 0.000 0.285 154 S C -0.064 173.894 174.600 -1.070 0.000 1.196 154 S CA 0.262 57.926 58.200 -0.893 0.000 0.856 154 S CB 1.438 64.265 63.200 -0.622 0.000 1.212 154 S HN 2.401 nan 8.310 nan 0.000 0.516 155 G N -0.574 107.843 108.800 -0.638 0.000 2.749 155 G HA2 0.623 4.583 3.960 0.000 0.000 0.300 155 G HA3 0.623 4.583 3.960 0.000 0.000 0.300 155 G C -2.101 172.591 174.900 -0.347 0.000 1.352 155 G CA -0.704 44.056 45.100 -0.568 0.000 0.789 155 G HN 0.600 nan 8.290 nan 0.000 0.509 156 Q N -0.591 119.015 119.800 -0.323 0.000 2.301 156 Q HA 0.677 5.017 4.340 0.000 0.000 0.267 156 Q C -0.228 175.699 176.000 -0.122 0.000 1.035 156 Q CA -0.897 54.803 55.803 -0.172 0.000 0.856 156 Q CB 2.069 30.731 28.738 -0.127 0.000 1.337 156 Q HN 0.817 nan 8.270 nan 0.000 0.450 157 A N 2.224 125.015 122.820 -0.049 0.000 2.362 157 A HA 0.289 4.609 4.320 0.000 0.000 0.276 157 A C 0.946 178.540 177.584 0.017 0.000 1.153 157 A CA -0.315 51.706 52.037 -0.026 0.000 0.813 157 A CB -0.063 18.937 19.000 0.001 0.000 1.081 157 A HN 0.829 nan 8.150 nan 0.000 0.507 158 L N 2.115 123.338 121.223 0.001 0.000 2.353 158 L HA -0.194 4.146 4.340 0.000 0.000 0.220 158 L C 2.519 179.509 176.870 0.200 0.000 1.133 158 L CA 1.375 56.255 54.840 0.068 0.000 0.798 158 L CB -0.235 41.796 42.059 -0.047 0.000 0.922 158 L HN 0.839 nan 8.230 nan 0.000 0.445 159 A N -1.473 121.401 122.820 0.090 0.000 2.178 159 A HA 0.036 4.356 4.320 0.000 0.000 0.211 159 A C 1.321 178.932 177.584 0.045 0.000 1.157 159 A CA 0.220 52.288 52.037 0.050 0.000 0.780 159 A CB -0.020 18.991 19.000 0.017 0.000 0.828 159 A HN 0.276 nan 8.150 nan 0.000 0.476 160 S N -0.410 115.338 115.700 0.079 0.000 2.586 160 S HA 0.415 4.885 4.470 0.000 0.000 0.274 160 S C -1.877 172.793 174.600 0.117 0.000 1.281 160 S CA -1.385 56.867 58.200 0.086 0.000 1.035 160 S CB 1.096 64.351 63.200 0.093 0.000 0.962 160 S HN 0.046 nan 8.310 nan 0.000 0.512 161 P HA 0.048 nan 4.420 nan 0.000 0.222 161 P C 1.350 178.857 177.300 0.346 0.000 1.147 161 P CA 0.873 64.067 63.100 0.156 0.000 0.790 161 P CB -0.165 31.614 31.700 0.133 0.000 0.780 162 G N 0.070 109.047 108.800 0.295 0.000 2.470 162 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 162 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 162 G C 1.415 176.510 174.900 0.326 0.000 1.121 162 G CA 0.956 46.247 45.100 0.318 0.000 0.766 162 G HN 0.417 nan 8.290 nan 0.000 0.553 163 S N -1.917 113.959 115.700 0.292 0.000 2.631 163 S HA 0.157 4.627 4.470 0.000 0.000 0.217 163 S C 0.619 175.509 174.600 0.484 0.000 0.958 163 S CA -0.154 58.234 58.200 0.314 0.000 0.920 163 S CB -0.264 63.081 63.200 0.241 0.000 0.776 163 S HN 0.173 nan 8.310 nan 0.000 0.517 164 c N 2.576 121.466 118.600 0.483 0.000 2.647 164 c HA 0.567 5.137 4.570 0.000 0.000 0.273 164 c C -0.242 174.210 174.090 0.604 0.000 1.088 164 c CA -1.146 55.500 56.329 0.528 0.000 1.529 164 c CB -1.330 41.403 42.510 0.372 0.000 1.810 164 c HN 0.624 nan 8.230 nan 0.000 0.422 165 L N 4.850 126.406 121.223 0.554 0.000 2.349 165 L HA 0.304 4.645 4.340 0.000 0.000 0.275 165 L C 1.374 178.510 176.870 0.443 0.000 1.115 165 L CA 0.153 55.251 54.840 0.430 0.000 0.820 165 L CB 1.077 43.332 42.059 0.327 0.000 1.135 165 L HN 0.650 nan 8.230 nan 0.000 0.445 166 E N 1.395 121.746 120.200 0.252 0.000 2.274 166 E HA -0.061 4.289 4.350 0.000 0.000 0.194 166 E C -0.211 176.564 176.600 0.292 0.000 0.996 166 E CA 0.801 57.329 56.400 0.213 0.000 0.840 166 E CB 0.265 29.940 29.700 -0.041 0.000 0.772 166 E HN 0.562 nan 8.360 nan 0.000 0.491 167 E N 0.387 120.733 120.200 0.244 0.000 2.218 167 E HA 0.185 4.535 4.350 0.000 0.000 0.263 167 E C -1.358 175.294 176.600 0.086 0.000 0.879 167 E CA -0.620 55.884 56.400 0.173 0.000 0.762 167 E CB 1.394 31.141 29.700 0.078 0.000 1.166 167 E HN -0.033 nan 8.360 nan 0.000 0.415 168 F N 4.076 123.830 119.950 -0.328 0.000 2.484 168 F HA 0.262 4.789 4.527 0.000 0.000 0.360 168 F C -0.327 175.265 175.800 -0.346 0.000 1.101 168 F CA -0.018 57.607 58.000 -0.626 0.000 1.251 168 F CB 0.453 38.630 39.000 -1.371 0.000 1.132 168 F HN 0.241 nan 8.300 nan 0.000 0.570 169 R N 4.446 124.289 120.500 -1.094 0.000 2.538 169 R HA 0.135 4.475 4.340 0.000 0.000 0.292 169 R C 0.432 176.245 176.300 -0.812 0.000 1.008 169 R CA -0.556 55.145 56.100 -0.665 0.000 0.896 169 R CB 1.488 31.654 30.300 -0.222 0.000 1.187 169 R HN 0.803 nan 8.270 nan 0.000 0.440 170 S N 1.553 116.914 115.700 -0.565 0.000 2.399 170 S HA -0.051 4.419 4.470 0.000 0.000 0.231 170 S C 0.722 175.300 174.600 -0.037 0.000 1.022 170 S CA 1.596 59.655 58.200 -0.234 0.000 0.983 170 S CB 0.214 63.387 63.200 -0.044 0.000 0.803 170 S HN 0.669 nan 8.310 nan 0.000 0.480 171 A N 1.591 124.365 122.820 -0.077 0.000 2.802 171 A HA 0.532 4.852 4.320 0.000 0.000 0.344 171 A C -1.686 175.932 177.584 0.056 0.000 1.215 171 A CA -1.137 50.890 52.037 -0.016 0.000 0.821 171 A CB 0.845 19.793 19.000 -0.087 0.000 1.099 171 A HN 0.371 nan 8.150 nan 0.000 0.479 172 P HA 0.052 nan 4.420 nan 0.000 0.233 172 P C -0.092 177.370 177.300 0.268 0.000 1.167 172 P CA 0.740 63.910 63.100 0.115 0.000 0.770 172 P CB -0.262 31.408 31.700 -0.049 0.000 0.837 173 F N -1.357 118.693 119.950 0.167 0.000 2.629 173 F HA 0.709 5.236 4.527 0.000 0.000 0.316 173 F C -1.114 174.721 175.800 0.058 0.000 1.081 173 F CA -2.199 55.887 58.000 0.144 0.000 0.954 173 F CB 0.894 39.967 39.000 0.122 0.000 1.337 173 F HN -0.314 nan 8.300 nan 0.000 0.474 174 I N 1.180 121.806 120.570 0.094 0.000 2.646 174 I HA 0.411 4.581 4.170 0.000 0.000 0.299 174 I C -1.177 175.017 176.117 0.127 0.000 1.036 174 I CA -0.690 60.436 61.300 -0.290 0.000 1.074 174 I CB 2.021 39.756 38.000 -0.441 0.000 1.258 174 I HN 0.940 nan 8.210 nan 0.000 0.430 175 E N 6.263 126.468 120.200 0.009 0.000 2.156 175 E HA 0.421 4.771 4.350 0.000 0.000 0.279 175 E C -1.726 174.712 176.600 -0.271 0.000 0.965 175 E CA -0.583 55.796 56.400 -0.036 0.000 0.789 175 E CB 1.306 31.165 29.700 0.264 0.000 1.098 175 E HN 0.648 nan 8.360 nan 0.000 0.397 176 c N 3.266 121.637 118.600 -0.382 0.000 2.667 176 c HA 0.580 5.150 4.570 0.000 0.000 0.323 176 c C -0.728 173.052 174.090 -0.518 0.000 1.214 176 c CA -0.665 55.423 56.329 -0.402 0.000 1.721 176 c CB 0.817 43.298 42.510 -0.047 0.000 2.275 176 c HN 0.863 nan 8.230 nan 0.000 0.491 177 H N -0.687 118.325 119.070 -0.095 0.000 2.731 177 H HA 0.446 5.002 4.556 0.000 0.000 0.368 177 H C 1.110 176.310 175.328 -0.213 0.000 1.168 177 H CA -0.133 55.784 56.048 -0.218 0.000 1.181 177 H CB 1.034 30.649 29.762 -0.245 0.000 1.743 177 H HN 0.782 nan 8.280 nan 0.000 0.547 178 G N 0.423 109.131 108.800 -0.153 0.000 2.479 178 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 178 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 178 G C 1.332 176.105 174.900 -0.211 0.000 1.115 178 G CA 0.409 45.360 45.100 -0.248 0.000 0.757 178 G HN 0.549 nan 8.290 nan 0.000 0.560 179 R N -0.154 120.268 120.500 -0.131 0.000 2.237 179 R HA 0.071 4.411 4.340 0.000 0.000 0.219 179 R C 1.875 178.131 176.300 -0.074 0.000 1.080 179 R CA 0.682 56.719 56.100 -0.104 0.000 0.995 179 R CB -0.083 30.172 30.300 -0.074 0.000 0.875 179 R HN 0.459 nan 8.270 nan 0.000 0.462 180 G N 0.926 109.690 108.800 -0.060 0.000 2.148 180 G HA2 -0.231 3.729 3.960 0.000 0.000 0.203 180 G HA3 -0.231 3.729 3.960 0.000 0.000 0.203 180 G C 0.156 175.044 174.900 -0.019 0.000 0.993 180 G CA 0.187 45.261 45.100 -0.044 0.000 0.661 180 G HN 0.397 nan 8.290 nan 0.000 0.518 181 T N -1.758 112.805 114.554 0.016 0.000 2.859 181 T HA 0.722 5.072 4.350 0.000 0.000 0.281 181 T C 0.030 174.692 174.700 -0.062 0.000 1.005 181 T CA -0.316 61.807 62.100 0.039 0.000 1.025 181 T CB 2.751 71.723 68.868 0.173 0.000 0.977 181 T HN 0.727 nan 8.240 nan 0.000 0.458 182 c N 2.382 120.907 118.600 -0.125 0.000 2.898 182 c HA 0.957 5.527 4.570 0.000 0.000 0.304 182 c C -0.246 173.690 174.090 -0.256 0.000 1.237 182 c CA -0.626 55.564 56.329 -0.232 0.000 1.529 182 c CB 1.812 44.180 42.510 -0.237 0.000 2.021 182 c HN 1.134 nan 8.230 nan 0.000 0.474 183 N N -0.832 117.687 118.700 -0.301 0.000 3.533 183 N HA 0.323 5.063 4.740 0.000 0.000 0.229 183 N C -2.277 172.938 175.510 -0.490 0.000 1.418 183 N CA -0.579 52.215 53.050 -0.428 0.000 0.880 183 N CB 0.606 38.775 38.487 -0.530 0.000 1.415 183 N HN 0.626 nan 8.380 nan 0.000 0.491 184 Y N 0.998 121.040 120.300 -0.429 0.000 2.328 184 Y HA 0.480 5.030 4.550 0.000 0.000 0.337 184 Y C -0.417 175.223 175.900 -0.432 0.000 1.008 184 Y CA -0.150 57.775 58.100 -0.292 0.000 1.129 184 Y CB 0.871 39.209 38.460 -0.203 0.000 1.185 184 Y HN 0.330 nan 8.280 nan 0.000 0.476 185 Y N -0.005 120.355 120.300 0.100 0.000 2.528 185 Y HA 0.488 5.038 4.550 0.000 0.000 0.335 185 Y C 1.057 176.963 175.900 0.008 0.000 1.093 185 Y CA -0.886 57.254 58.100 0.068 0.000 1.134 185 Y CB 1.704 40.219 38.460 0.091 0.000 1.253 185 Y HN 0.688 nan 8.280 nan 0.000 0.478 186 A N 1.130 124.038 122.820 0.147 0.000 2.131 186 A HA -0.213 4.107 4.320 0.000 0.000 0.220 186 A C 1.485 178.999 177.584 -0.117 0.000 1.158 186 A CA 1.903 53.953 52.037 0.021 0.000 0.665 186 A CB -0.750 18.274 19.000 0.039 0.000 0.795 186 A HN 0.801 nan 8.150 nan 0.000 0.460 187 N N 0.003 118.648 118.700 -0.091 0.000 2.270 187 N HA 0.280 5.020 4.740 0.000 0.000 0.198 187 N C 0.216 175.512 175.510 -0.356 0.000 1.117 187 N CA 0.565 53.434 53.050 -0.302 0.000 0.845 187 N CB -0.374 38.070 38.487 -0.071 0.000 0.980 187 N HN 0.267 nan 8.380 nan 0.000 0.486 188 A N 0.846 123.564 122.820 -0.171 0.000 2.395 188 A HA 0.370 4.691 4.320 0.000 0.000 0.286 188 A C -1.062 176.511 177.584 -0.020 0.000 1.193 188 A CA -0.377 51.664 52.037 0.006 0.000 0.852 188 A CB -0.465 18.477 19.000 -0.096 0.000 1.118 188 A HN 0.359 nan 8.150 nan 0.000 0.524 189 Y N 1.688 122.192 120.300 0.341 0.000 2.377 189 Y HA 0.472 5.022 4.550 0.000 0.000 0.339 189 Y C 0.815 176.945 175.900 0.385 0.000 1.011 189 Y CA -0.527 57.711 58.100 0.230 0.000 1.093 189 Y CB 2.258 40.785 38.460 0.111 0.000 1.201 189 Y HN 0.730 nan 8.280 nan 0.000 0.455 190 S N 2.463 118.423 115.700 0.433 0.000 2.472 190 S HA 0.684 5.155 4.470 0.000 0.000 0.303 190 S C -1.227 173.472 174.600 0.166 0.000 1.099 190 S CA -0.748 57.747 58.200 0.492 0.000 1.077 190 S CB 0.754 64.314 63.200 0.600 0.000 1.031 190 S HN 0.444 nan 8.310 nan 0.000 0.487 191 F N 1.663 121.643 119.950 0.050 0.000 2.458 191 F HA 0.668 5.195 4.527 0.000 0.000 0.336 191 F C -0.672 175.040 175.800 -0.147 0.000 1.114 191 F CA -0.633 57.382 58.000 0.024 0.000 0.987 191 F CB 1.395 40.352 39.000 -0.071 0.000 1.130 191 F HN 0.621 nan 8.300 nan 0.000 0.458 192 W N 3.428 124.938 121.300 0.349 0.000 2.950 192 W HA 0.650 5.310 4.660 0.000 0.000 0.340 192 W C -1.151 175.494 176.519 0.209 0.000 1.139 192 W CA -0.964 56.579 57.345 0.330 0.000 1.188 192 W CB 0.856 30.562 29.460 0.411 0.000 1.426 192 W HN 0.175 nan 8.180 nan 0.000 0.531 193 L N 2.886 124.335 121.223 0.376 0.000 2.453 193 L HA 0.402 4.742 4.340 0.000 0.000 0.272 193 L C 0.762 177.771 176.870 0.232 0.000 1.182 193 L CA -0.269 54.696 54.840 0.208 0.000 0.858 193 L CB 0.129 42.247 42.059 0.099 0.000 1.120 193 L HN 0.627 nan 8.230 nan 0.000 0.474 194 A N 2.072 124.986 122.820 0.156 0.000 2.264 194 A HA 0.591 4.911 4.320 0.000 0.000 0.304 194 A C 0.107 177.745 177.584 0.090 0.000 1.100 194 A CA -0.457 51.659 52.037 0.131 0.000 0.839 194 A CB 0.796 19.858 19.000 0.103 0.000 1.121 194 A HN 0.714 nan 8.150 nan 0.000 0.496 195 T N -0.534 114.063 114.554 0.073 0.000 2.856 195 T HA 0.637 4.987 4.350 0.000 0.000 0.292 195 T C -0.282 174.431 174.700 0.023 0.000 0.980 195 T CA -0.096 62.026 62.100 0.036 0.000 1.091 195 T CB 0.040 68.909 68.868 0.003 0.000 0.936 195 T HN 0.379 nan 8.240 nan 0.000 0.503 196 I N 1.763 122.337 120.570 0.008 0.000 2.533 196 I HA 0.353 4.523 4.170 0.000 0.000 0.290 196 I C 0.084 176.196 176.117 -0.010 0.000 1.056 196 I CA -0.953 60.343 61.300 -0.006 0.000 1.057 196 I CB 2.409 40.395 38.000 -0.023 0.000 1.240 196 I HN 0.733 nan 8.210 nan 0.000 0.423 197 E N 4.766 124.960 120.200 -0.009 0.000 2.259 197 E HA 0.174 4.524 4.350 0.000 0.000 0.281 197 E C 0.906 177.505 176.600 -0.001 0.000 1.037 197 E CA -0.396 56.001 56.400 -0.004 0.000 0.854 197 E CB 1.081 30.781 29.700 -0.000 0.000 1.051 197 E HN 0.417 nan 8.360 nan 0.000 0.409 198 R N 2.010 122.513 120.500 0.005 0.000 2.119 198 R HA -0.194 4.147 4.340 0.000 0.000 0.246 198 R C 2.125 178.447 176.300 0.036 0.000 1.146 198 R CA 2.143 58.253 56.100 0.017 0.000 0.962 198 R CB -0.478 29.834 30.300 0.020 0.000 0.863 198 R HN 0.488 nan 8.270 nan 0.000 0.442 199 S N -0.276 115.443 115.700 0.032 0.000 2.474 199 S HA -0.059 4.411 4.470 0.000 0.000 0.235 199 S C 0.787 175.417 174.600 0.051 0.000 0.997 199 S CA 0.991 59.218 58.200 0.044 0.000 0.949 199 S CB -0.043 63.175 63.200 0.030 0.000 0.766 199 S HN 0.449 nan 8.310 nan 0.000 0.517 200 E N 0.096 120.314 120.200 0.030 0.000 2.501 200 E HA 0.201 4.551 4.350 0.000 0.000 0.200 200 E C 1.328 177.919 176.600 -0.014 0.000 1.016 200 E CA -0.231 56.182 56.400 0.021 0.000 0.921 200 E CB 0.114 29.820 29.700 0.009 0.000 1.034 200 E HN 0.570 nan 8.360 nan 0.000 0.468 201 M N -0.060 119.518 119.600 -0.036 0.000 2.080 201 M HA -0.119 4.361 4.480 0.000 0.000 0.260 201 M C 0.665 176.732 176.300 -0.389 0.000 1.068 201 M CA 1.743 56.909 55.300 -0.223 0.000 1.109 201 M CB -0.148 32.291 32.600 -0.268 0.000 1.342 201 M HN 0.088 nan 8.290 nan 0.000 0.405 202 F N 0.879 120.832 119.950 0.005 0.000 2.987 202 F HA 0.337 4.865 4.527 0.000 0.000 0.302 202 F C 0.078 175.880 175.800 0.004 0.000 1.221 202 F CA -0.213 57.789 58.000 0.004 0.000 1.307 202 F CB -0.056 38.945 39.000 0.002 0.000 1.108 202 F HN -0.133 nan 8.300 nan 0.000 0.521 203 K N 0.409 120.859 120.400 0.083 0.000 2.435 203 K HA 0.291 4.611 4.320 0.000 0.000 0.251 203 K C -0.399 176.218 176.600 0.028 0.000 0.954 203 K CA -1.278 55.047 56.287 0.063 0.000 0.820 203 K CB 2.593 35.123 32.500 0.050 0.000 1.292 203 K HN -0.027 nan 8.250 nan 0.000 0.436 204 K N 2.785 123.202 120.400 0.029 0.000 2.491 204 K HA 0.032 4.352 4.320 0.000 0.000 0.279 204 K C -2.239 174.366 176.600 0.008 0.000 1.026 204 K CA -0.812 55.485 56.287 0.017 0.000 1.070 204 K CB 0.158 32.669 32.500 0.019 0.000 0.887 204 K HN 0.183 nan 8.250 nan 0.000 0.481 205 P HA 0.019 nan 4.420 nan 0.000 0.268 205 P C -1.124 176.180 177.300 0.008 0.000 1.204 205 P CA -0.047 63.054 63.100 0.001 0.000 0.768 205 P CB 0.778 32.477 31.700 -0.002 0.000 0.842 206 T N 4.833 119.393 114.554 0.011 0.000 2.727 206 T HA 0.302 4.652 4.350 0.000 0.000 0.298 206 T C -1.939 172.767 174.700 0.011 0.000 0.942 206 T CA -0.979 61.128 62.100 0.012 0.000 0.997 206 T CB -0.307 68.571 68.868 0.016 0.000 0.917 206 T HN 0.299 nan 8.240 nan 0.000 0.487 207 P HA 0.331 nan 4.420 nan 0.000 0.267 207 P C -0.604 176.694 177.300 -0.004 0.000 1.200 207 P CA -0.181 62.920 63.100 0.002 0.000 0.772 207 P CB 0.543 32.243 31.700 0.001 0.000 0.855 208 S N 0.478 116.169 115.700 -0.014 0.000 2.533 208 S HA 0.542 5.013 4.470 0.000 0.000 0.271 208 S C -1.260 173.309 174.600 -0.051 0.000 1.143 208 S CA -0.557 57.622 58.200 -0.035 0.000 0.891 208 S CB 1.038 64.210 63.200 -0.046 0.000 1.105 208 S HN 0.320 nan 8.310 nan 0.000 0.468 209 T N 4.828 119.347 114.554 -0.059 0.000 2.815 209 T HA 0.544 4.894 4.350 0.000 0.000 0.289 209 T C -0.743 173.904 174.700 -0.088 0.000 1.000 209 T CA -0.372 61.693 62.100 -0.057 0.000 0.958 209 T CB 0.458 69.306 68.868 -0.032 0.000 0.944 209 T HN 0.500 nan 8.240 nan 0.000 0.442 210 L N 3.165 124.322 121.223 -0.110 0.000 2.331 210 L HA 0.653 4.993 4.340 0.000 0.000 0.275 210 L C 0.361 177.180 176.870 -0.085 0.000 1.022 210 L CA -1.033 53.718 54.840 -0.147 0.000 0.812 210 L CB 1.562 43.469 42.059 -0.254 0.000 1.257 210 L HN 0.393 nan 8.230 nan 0.000 0.435 211 K N 0.806 121.160 120.400 -0.076 0.000 2.312 211 K HA 0.724 5.045 4.320 0.000 0.000 0.236 211 K C -0.510 176.066 176.600 -0.041 0.000 1.079 211 K CA -1.062 55.199 56.287 -0.043 0.000 0.900 211 K CB 1.285 33.765 32.500 -0.033 0.000 1.297 211 K HN 0.621 nan 8.250 nan 0.000 0.498 212 A N 0.629 123.433 122.820 -0.026 0.000 2.598 212 A HA 0.347 4.667 4.320 0.000 0.000 0.239 212 A C 0.622 178.189 177.584 -0.028 0.000 1.032 212 A CA 1.264 53.287 52.037 -0.022 0.000 0.760 212 A CB -1.416 17.573 19.000 -0.019 0.000 0.946 212 A HN 0.818 nan 8.150 nan 0.000 0.512 213 G N 1.424 110.205 108.800 -0.032 0.000 2.728 213 G HA2 0.136 4.097 3.960 0.000 0.000 0.686 213 G HA3 0.136 4.097 3.960 0.000 0.000 0.686 213 G C 0.229 175.109 174.900 -0.033 0.000 1.337 213 G CA 0.675 45.757 45.100 -0.031 0.000 0.861 213 G HN 2.278 nan 8.290 nan 0.000 0.597 214 E N -0.890 119.301 120.200 -0.016 0.000 3.673 214 E HA -0.288 4.062 4.350 0.000 0.000 0.309 214 E C 1.501 178.121 176.600 0.033 0.000 0.819 214 E CA 1.712 58.141 56.400 0.047 0.000 1.111 214 E CB -0.802 28.927 29.700 0.049 0.000 1.561 214 E HN 0.923 nan 8.360 nan 0.000 0.450 215 L N 1.547 122.716 121.223 -0.090 0.000 2.034 215 L HA -0.013 4.327 4.340 0.000 0.000 0.203 215 L C 2.500 179.128 176.870 -0.402 0.000 1.074 215 L CA 2.299 57.016 54.840 -0.206 0.000 0.748 215 L CB -0.361 41.590 42.059 -0.180 0.000 0.905 215 L HN 0.295 nan 8.230 nan 0.000 0.439 216 R N -1.014 119.138 120.500 -0.580 0.000 2.323 216 R HA -0.017 4.323 4.340 0.000 0.000 0.198 216 R C 1.127 177.277 176.300 -0.249 0.000 0.988 216 R CA 1.247 56.878 56.100 -0.781 0.000 1.041 216 R CB -1.228 28.575 30.300 -0.829 0.000 0.926 216 R HN 0.512 nan 8.270 nan 0.000 0.476 217 T N -3.032 111.456 114.554 -0.109 0.000 3.129 217 T HA 0.075 4.425 4.350 0.000 0.000 0.251 217 T C 0.312 174.848 174.700 -0.274 0.000 1.117 217 T CA 0.274 62.302 62.100 -0.120 0.000 1.034 217 T CB -0.168 68.626 68.868 -0.123 0.000 0.968 217 T HN 0.408 nan 8.240 nan 0.000 0.526 218 H N -0.233 118.759 119.070 -0.130 0.000 2.662 218 H HA 0.559 5.115 4.556 0.000 0.000 0.268 218 H C -0.444 174.848 175.328 -0.059 0.000 1.152 218 H CA -0.444 55.556 56.048 -0.080 0.000 1.072 218 H CB 0.592 30.306 29.762 -0.079 0.000 1.660 218 H HN 0.210 nan 8.280 nan 0.000 0.584 219 V N 0.863 120.779 119.914 0.004 0.000 2.459 219 V HA 0.220 4.340 4.120 0.000 0.000 0.295 219 V C 0.486 176.675 176.094 0.158 0.000 1.029 219 V CA -0.986 61.361 62.300 0.078 0.000 0.874 219 V CB 1.860 33.640 31.823 -0.072 0.000 0.985 219 V HN 0.353 nan 8.190 nan 0.000 0.438 220 S N 5.286 121.105 115.700 0.198 0.000 2.558 220 S HA 0.152 4.622 4.470 0.000 0.000 0.291 220 S C 0.192 174.903 174.600 0.185 0.000 1.306 220 S CA -0.163 58.141 58.200 0.174 0.000 1.056 220 S CB 0.117 63.434 63.200 0.196 0.000 0.836 220 S HN 0.600 nan 8.310 nan 0.000 0.504 221 R N 1.863 122.410 120.500 0.079 0.000 2.643 221 R HA 0.656 4.996 4.340 0.000 0.000 0.272 221 R C -0.044 176.291 176.300 0.058 0.000 0.995 221 R CA -0.614 55.473 56.100 -0.022 0.000 1.032 221 R CB 0.456 30.681 30.300 -0.124 0.000 1.126 221 R HN 0.881 nan 8.270 nan 0.000 0.505 222 c N -1.100 117.507 118.600 0.013 0.000 3.236 222 c HA 0.746 5.316 4.570 0.000 0.000 0.312 222 c C -0.813 173.220 174.090 -0.096 0.000 1.374 222 c CA -0.895 55.395 56.329 -0.064 0.000 1.455 222 c CB 1.926 44.419 42.510 -0.029 0.000 1.834 222 c HN 0.795 nan 8.230 nan 0.000 0.460 223 Q N 0.555 120.240 119.800 -0.192 0.000 2.345 223 Q HA 0.698 5.038 4.340 0.000 0.000 0.275 223 Q C -1.836 173.983 176.000 -0.302 0.000 1.063 223 Q CA -0.433 55.259 55.803 -0.184 0.000 0.819 223 Q CB 2.445 31.098 28.738 -0.142 0.000 1.356 223 Q HN 0.789 nan 8.270 nan 0.000 0.418 224 V N 3.020 122.662 119.914 -0.453 0.000 2.394 224 V HA 0.530 4.650 4.120 0.000 0.000 0.282 224 V C -0.501 175.363 176.094 -0.383 0.000 1.031 224 V CA -0.370 61.572 62.300 -0.598 0.000 0.881 224 V CB 1.080 32.084 31.823 -1.364 0.000 0.982 224 V HN 0.877 nan 8.190 nan 0.000 0.451 225 c N 5.420 123.896 118.600 -0.206 0.000 2.802 225 c HA 0.730 5.300 4.570 0.000 0.000 0.307 225 c C -0.105 174.107 174.090 0.204 0.000 1.222 225 c CA -0.920 55.414 56.329 0.009 0.000 1.580 225 c CB 1.585 44.134 42.510 0.065 0.000 2.119 225 c HN 0.916 nan 8.230 nan 0.000 0.479 226 M N 2.066 121.770 119.600 0.174 0.000 2.393 226 M HA 0.453 4.933 4.480 0.000 0.000 0.316 226 M C 0.058 176.204 176.300 -0.257 0.000 1.087 226 M CA -0.375 54.923 55.300 -0.003 0.000 0.937 226 M CB 1.089 33.638 32.600 -0.084 0.000 1.668 226 M HN 0.658 nan 8.290 nan 0.000 0.438 227 R N 4.743 124.698 120.500 -0.909 0.000 3.710 227 R HA 0.285 4.625 4.340 0.000 0.000 0.201 227 R C -1.315 174.588 176.300 -0.662 0.000 1.641 227 R CA 0.322 55.586 56.100 -1.393 0.000 1.390 227 R CB -0.836 28.327 30.300 -1.896 0.000 1.341 227 R HN 0.749 nan 8.270 nan 0.000 0.728 228 R N 0.849 121.112 120.500 -0.394 0.000 2.594 228 R HA 0.205 4.545 4.340 0.000 0.000 0.265 228 R C -1.042 175.177 176.300 -0.135 0.000 1.070 228 R CA -0.236 55.726 56.100 -0.230 0.000 0.909 228 R CB 1.192 31.387 30.300 -0.173 0.000 1.243 228 R HN 0.504 nan 8.270 nan 0.000 0.455 229 T N 0.000 114.494 114.554 -0.101 0.000 3.816 229 T HA 0.000 4.350 4.350 0.000 0.000 0.228 229 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 229 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658