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 1xcq_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VNTETGEPTY ADDFKGRFAF SLETSASTAY LQINSLKNED TATYFcARFL DATA SEQUENCE LRQYFDVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.043 176.000 0.072 0.000 1.003 1 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 1 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 2 I N 2.245 122.867 120.570 0.087 0.000 2.569 2 I HA 0.478 4.646 4.170 -0.003 0.000 0.290 2 I C -1.477 174.717 176.117 0.129 0.000 1.088 2 I CA -0.636 60.742 61.300 0.130 0.000 1.047 2 I CB 2.157 40.231 38.000 0.123 0.000 1.237 2 I HN 0.508 nan 8.210 nan 0.000 0.421 3 Q N 5.647 125.548 119.800 0.168 0.000 2.527 3 Q HA 0.642 4.981 4.340 -0.003 0.000 0.280 3 Q C -2.253 173.852 176.000 0.175 0.000 0.977 3 Q CA -1.057 54.837 55.803 0.152 0.000 0.837 3 Q CB 2.509 31.308 28.738 0.102 0.000 1.454 3 Q HN 0.357 nan 8.270 nan 0.000 0.387 4 L N 1.143 122.465 121.223 0.165 0.000 2.346 4 L HA 0.731 5.069 4.340 -0.003 0.000 0.276 4 L C -0.869 176.065 176.870 0.107 0.000 1.006 4 L CA -0.682 54.254 54.840 0.159 0.000 0.817 4 L CB 2.279 44.442 42.059 0.174 0.000 1.272 4 L HN 0.613 nan 8.230 nan 0.000 0.421 5 V N 1.338 121.295 119.914 0.072 0.000 2.531 5 V HA 0.568 4.686 4.120 -0.003 0.000 0.301 5 V C -0.514 175.598 176.094 0.031 0.000 1.034 5 V CA -0.853 61.475 62.300 0.047 0.000 0.865 5 V CB 1.438 33.277 31.823 0.026 0.000 0.995 5 V HN 0.716 nan 8.190 nan 0.000 0.424 6 Q N 1.881 121.698 119.800 0.028 0.000 2.245 6 Q HA 0.548 4.886 4.340 -0.003 0.000 0.256 6 Q C 0.425 176.415 176.000 -0.016 0.000 0.942 6 Q CA -0.483 55.330 55.803 0.018 0.000 0.896 6 Q CB 2.009 30.771 28.738 0.040 0.000 1.272 6 Q HN 1.012 nan 8.270 nan 0.000 0.442 7 S N 1.137 116.811 115.700 -0.043 0.000 2.558 7 S HA -0.008 4.460 4.470 -0.003 0.000 0.297 7 S C 0.696 175.262 174.600 -0.056 0.000 1.283 7 S CA -0.091 58.067 58.200 -0.070 0.000 1.044 7 S CB 0.219 63.346 63.200 -0.120 0.000 0.789 7 S HN 0.722 nan 8.310 nan 0.000 0.500 8 G N 2.303 111.070 108.800 -0.054 0.000 2.647 8 G HA2 0.439 4.398 3.960 -0.003 0.000 0.271 8 G HA3 0.439 4.398 3.960 -0.003 0.000 0.271 8 G C -2.098 172.772 174.900 -0.051 0.000 1.300 8 G CA -1.078 43.995 45.100 -0.046 0.000 0.997 8 G HN 0.775 nan 8.290 nan 0.000 0.533 9 P HA 0.345 nan 4.420 nan 0.000 0.276 9 P C -0.769 176.508 177.300 -0.039 0.000 1.261 9 P CA -0.148 62.932 63.100 -0.033 0.000 0.800 9 P CB 1.726 33.418 31.700 -0.014 0.000 1.066 10 E N -0.558 119.620 120.200 -0.038 0.000 2.372 10 E HA 0.440 4.789 4.350 -0.003 0.000 0.279 10 E C -1.543 175.042 176.600 -0.025 0.000 0.946 10 E CA -0.754 55.618 56.400 -0.046 0.000 0.769 10 E CB 1.553 31.205 29.700 -0.080 0.000 1.230 10 E HN 0.253 nan 8.360 nan 0.000 0.442 11 L N 2.427 123.641 121.223 -0.015 0.000 2.342 11 L HA 0.735 5.073 4.340 -0.003 0.000 0.271 11 L C -1.583 175.291 176.870 0.007 0.000 1.008 11 L CA -0.414 54.435 54.840 0.015 0.000 0.818 11 L CB 1.240 43.328 42.059 0.049 0.000 1.296 11 L HN 0.519 nan 8.230 nan 0.000 0.427 12 K N 2.774 123.186 120.400 0.019 0.000 2.579 12 K HA 0.492 4.811 4.320 -0.003 0.000 0.284 12 K C -1.429 175.182 176.600 0.019 0.000 0.990 12 K CA -0.865 55.425 56.287 0.004 0.000 0.880 12 K CB 2.181 34.666 32.500 -0.024 0.000 1.488 12 K HN 0.492 nan 8.250 nan 0.000 0.425 13 K N 1.555 121.960 120.400 0.008 0.000 2.259 13 K HA 0.403 4.721 4.320 -0.003 0.000 0.252 13 K C -2.523 174.080 176.600 0.005 0.000 0.936 13 K CA -2.101 54.194 56.287 0.014 0.000 0.810 13 K CB 0.918 33.422 32.500 0.006 0.000 1.143 13 K HN 0.228 nan 8.250 nan 0.000 0.427 14 P HA -0.122 nan 4.420 nan 0.000 0.238 14 P C 0.217 177.518 177.300 0.001 0.000 1.090 14 P CA 1.175 64.281 63.100 0.010 0.000 0.944 14 P CB -0.132 31.577 31.700 0.014 0.000 0.881 15 G N 1.969 110.765 108.800 -0.006 0.000 2.273 15 G HA2 -0.133 3.826 3.960 -0.003 0.000 0.162 15 G HA3 -0.133 3.826 3.960 -0.003 0.000 0.162 15 G C 0.145 175.028 174.900 -0.027 0.000 1.006 15 G CA -0.452 44.640 45.100 -0.013 0.000 0.704 15 G HN 0.470 nan 8.290 nan 0.000 0.487 16 E N 0.147 120.327 120.200 -0.034 0.000 3.638 16 E HA 0.576 4.925 4.350 -0.003 0.000 0.289 16 E C -0.135 176.423 176.600 -0.070 0.000 1.464 16 E CA 0.258 56.630 56.400 -0.047 0.000 1.396 16 E CB 0.455 30.130 29.700 -0.042 0.000 1.303 16 E HN 0.136 nan 8.360 nan 0.000 0.785 17 T N 0.189 114.696 114.554 -0.079 0.000 2.903 17 T HA 0.484 4.833 4.350 -0.003 0.000 0.299 17 T C -1.268 173.359 174.700 -0.121 0.000 1.093 17 T CA -0.611 61.422 62.100 -0.110 0.000 1.002 17 T CB 1.933 70.745 68.868 -0.094 0.000 1.127 17 T HN 0.230 nan 8.240 nan 0.000 0.488 18 V N 1.644 121.458 119.914 -0.167 0.000 3.049 18 V HA 0.848 4.967 4.120 -0.003 0.000 0.309 18 V C -1.890 174.083 176.094 -0.202 0.000 1.148 18 V CA -0.734 61.459 62.300 -0.177 0.000 0.990 18 V CB 2.297 33.997 31.823 -0.205 0.000 1.039 18 V HN 0.825 nan 8.190 nan 0.000 0.430 19 K N 5.352 125.639 120.400 -0.188 0.000 2.615 19 K HA 0.607 4.926 4.320 -0.003 0.000 0.249 19 K C -0.971 175.481 176.600 -0.247 0.000 0.977 19 K CA -0.564 55.606 56.287 -0.195 0.000 0.833 19 K CB 1.527 33.959 32.500 -0.113 0.000 1.208 19 K HN 0.775 nan 8.250 nan 0.000 0.443 20 I N -0.371 120.030 120.570 -0.283 0.000 2.947 20 I HA 0.649 4.818 4.170 -0.003 0.000 0.314 20 I C 0.061 176.041 176.117 -0.229 0.000 1.028 20 I CA -0.702 60.450 61.300 -0.246 0.000 1.077 20 I CB 1.870 39.736 38.000 -0.222 0.000 1.274 20 I HN 0.609 nan 8.210 nan 0.000 0.485 21 S N 1.540 117.160 115.700 -0.134 0.000 2.811 21 S HA 0.704 5.173 4.470 -0.003 0.000 0.311 21 S C -0.816 173.829 174.600 0.075 0.000 1.152 21 S CA -0.624 57.504 58.200 -0.120 0.000 0.864 21 S CB 1.733 64.806 63.200 -0.212 0.000 1.226 21 S HN 1.097 nan 8.310 nan 0.000 0.541 22 c N 1.619 120.261 118.600 0.069 0.000 3.055 22 c HA 0.452 5.020 4.570 -0.003 0.000 0.368 22 c C -0.889 173.222 174.090 0.036 0.000 0.905 22 c CA -0.478 55.887 56.329 0.059 0.000 1.211 22 c CB -0.856 41.653 42.510 -0.002 0.000 1.559 22 c HN 0.969 nan 8.230 nan 0.000 0.598 23 K N 3.169 123.574 120.400 0.008 0.000 2.258 23 K HA 0.726 5.045 4.320 -0.003 0.000 0.284 23 K C 0.001 176.592 176.600 -0.016 0.000 1.051 23 K CA 0.146 56.409 56.287 -0.041 0.000 0.923 23 K CB 1.245 33.720 32.500 -0.041 0.000 1.046 23 K HN 0.790 nan 8.250 nan 0.000 0.474 24 A N 2.640 125.426 122.820 -0.057 0.000 2.337 24 A HA 0.534 4.852 4.320 -0.003 0.000 0.329 24 A C -1.034 176.499 177.584 -0.085 0.000 1.146 24 A CA -0.709 51.328 52.037 0.001 0.000 0.800 24 A CB 1.128 20.148 19.000 0.034 0.000 1.220 24 A HN 0.709 nan 8.150 nan 0.000 0.472 25 S N 0.708 116.400 115.700 -0.013 0.000 2.775 25 S HA 0.679 5.147 4.470 -0.003 0.000 0.277 25 S C 0.155 174.779 174.600 0.040 0.000 1.156 25 S CA 0.049 58.230 58.200 -0.030 0.000 1.081 25 S CB 0.820 64.013 63.200 -0.013 0.000 1.054 25 S HN 2.300 nan 8.310 nan 0.000 0.482 26 G N 1.116 109.940 108.800 0.041 0.000 3.987 26 G HA2 0.157 4.115 3.960 -0.003 0.000 0.220 26 G HA3 0.157 4.115 3.960 -0.003 0.000 0.220 26 G C -0.547 174.480 174.900 0.211 0.000 0.871 26 G CA 0.164 45.346 45.100 0.136 0.000 0.881 26 G HN 1.386 nan 8.290 nan 0.000 0.674 27 Y N -0.833 119.541 120.300 0.123 0.000 2.581 27 Y HA 0.705 5.254 4.550 -0.002 0.000 0.337 27 Y C -0.088 175.931 175.900 0.200 0.000 1.108 27 Y CA -1.307 56.898 58.100 0.174 0.000 1.033 27 Y CB 0.495 39.092 38.460 0.228 0.000 1.318 27 Y HN -0.040 nan 8.280 nan 0.000 0.459 28 T N 5.191 119.864 114.554 0.198 0.000 2.972 28 T HA -0.053 4.295 4.350 -0.003 0.000 0.245 28 T C 0.941 175.726 174.700 0.142 0.000 0.977 28 T CA 0.517 62.684 62.100 0.111 0.000 1.266 28 T CB -0.938 67.977 68.868 0.080 0.000 0.985 28 T HN 0.661 nan 8.240 nan 0.000 0.605 29 F N 3.972 123.822 119.950 -0.166 0.000 2.065 29 F HA -0.315 4.210 4.527 -0.004 0.000 0.290 29 F C 2.061 177.934 175.800 0.122 0.000 1.079 29 F CA 2.359 60.269 58.000 -0.149 0.000 1.261 29 F CB -0.903 38.023 39.000 -0.122 0.000 0.968 29 F HN 0.486 nan 8.300 nan 0.000 0.496 30 T N -2.128 112.435 114.554 0.015 0.000 3.419 30 T HA 0.270 4.619 4.350 -0.003 0.000 0.228 30 T C -0.138 174.516 174.700 -0.077 0.000 0.939 30 T CA 0.125 62.158 62.100 -0.111 0.000 0.992 30 T CB -0.205 68.662 68.868 -0.002 0.000 1.186 30 T HN 0.288 nan 8.240 nan 0.000 0.612 31 D N 0.368 120.723 120.400 -0.076 0.000 2.822 31 D HA 0.349 4.987 4.640 -0.003 0.000 0.327 31 D C -1.318 174.550 176.300 -0.720 0.000 1.577 31 D CA -0.196 53.632 54.000 -0.287 0.000 0.785 31 D CB 0.319 40.948 40.800 -0.284 0.000 1.199 31 D HN 0.397 nan 8.370 nan 0.000 0.443 32 F N -0.262 119.703 119.950 0.025 0.000 2.684 32 F HA 0.207 4.736 4.527 0.002 0.000 0.329 32 F C -0.047 175.765 175.800 0.021 0.000 1.094 32 F CA -0.963 57.045 58.000 0.014 0.000 1.116 32 F CB 0.759 39.745 39.000 -0.023 0.000 1.366 32 F HN -0.359 nan 8.300 nan 0.000 0.567 33 S N 2.680 118.556 115.700 0.294 0.000 2.601 33 S HA 0.640 5.108 4.470 -0.003 0.000 0.271 33 S C -0.318 174.470 174.600 0.313 0.000 1.305 33 S CA -0.463 57.905 58.200 0.280 0.000 1.022 33 S CB 1.174 64.676 63.200 0.504 0.000 0.940 33 S HN 0.564 nan 8.310 nan 0.000 0.525 34 M N 2.828 122.566 119.600 0.230 0.000 2.300 34 M HA 0.353 4.831 4.480 -0.003 0.000 0.348 34 M C -0.797 175.592 176.300 0.147 0.000 1.151 34 M CA 0.186 55.570 55.300 0.140 0.000 1.046 34 M CB 0.691 33.298 32.600 0.011 0.000 1.647 34 M HN 0.693 nan 8.290 nan 0.000 0.451 35 H N 2.273 121.249 119.070 -0.156 0.000 2.651 35 H HA 0.393 4.949 4.556 -0.000 0.000 0.353 35 H C -1.583 173.514 175.328 -0.386 0.000 1.178 35 H CA -0.701 55.254 56.048 -0.156 0.000 1.224 35 H CB 1.422 31.154 29.762 -0.050 0.000 1.702 35 H HN 0.719 nan 8.280 nan 0.000 0.550 36 W N 1.555 122.865 121.300 0.017 0.000 2.411 36 W HA 0.419 5.077 4.660 -0.003 0.000 0.317 36 W C -0.952 175.635 176.519 0.112 0.000 1.030 36 W CA -0.579 56.778 57.345 0.021 0.000 1.239 36 W CB 1.464 30.831 29.460 -0.155 0.000 1.304 36 W HN 0.128 nan 8.180 nan 0.000 0.437 37 V N 4.029 124.226 119.914 0.472 0.000 2.483 37 V HA 0.349 4.468 4.120 -0.003 0.000 0.295 37 V C -0.049 176.289 176.094 0.406 0.000 1.035 37 V CA -0.761 61.801 62.300 0.436 0.000 0.896 37 V CB 1.460 33.561 31.823 0.463 0.000 0.986 37 V HN 0.533 nan 8.190 nan 0.000 0.447 38 N N 3.279 122.138 118.700 0.265 0.000 2.483 38 N HA 0.604 5.342 4.740 -0.003 0.000 0.285 38 N C -0.967 174.597 175.510 0.089 0.000 1.210 38 N CA -0.647 52.423 53.050 0.033 0.000 0.931 38 N CB 2.134 40.594 38.487 -0.045 0.000 1.220 38 N HN 0.769 nan 8.380 nan 0.000 0.542 39 Q N 0.844 120.635 119.800 -0.015 0.000 2.476 39 Q HA 0.588 4.927 4.340 -0.003 0.000 0.236 39 Q C -1.432 174.571 176.000 0.006 0.000 0.844 39 Q CA -0.690 55.139 55.803 0.044 0.000 0.972 39 Q CB 0.749 29.554 28.738 0.112 0.000 1.498 39 Q HN 0.762 nan 8.270 nan 0.000 0.454 40 A N 4.256 127.085 122.820 0.014 0.000 2.529 40 A HA 0.695 5.013 4.320 -0.003 0.000 0.243 40 A C -2.153 175.445 177.584 0.024 0.000 1.781 40 A CA -0.482 51.565 52.037 0.017 0.000 0.877 40 A CB -0.400 18.619 19.000 0.032 0.000 1.601 40 A HN 0.638 nan 8.150 nan 0.000 0.674 41 P HA 0.447 nan 4.420 nan 0.000 0.301 41 P C 0.208 177.522 177.300 0.022 0.000 1.337 41 P CA 0.628 63.743 63.100 0.024 0.000 0.889 41 P CB 1.404 33.121 31.700 0.029 0.000 1.050 42 G N 1.496 110.306 108.800 0.017 0.000 2.225 42 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.272 42 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.272 42 G C 0.400 175.310 174.900 0.017 0.000 0.996 42 G CA 0.515 45.623 45.100 0.014 0.000 0.710 42 G HN 0.490 nan 8.290 nan 0.000 0.522 43 K N -0.378 120.035 120.400 0.021 0.000 2.502 43 K HA 0.631 4.949 4.320 -0.003 0.000 0.256 43 K C 1.235 177.850 176.600 0.025 0.000 1.053 43 K CA -0.174 56.128 56.287 0.024 0.000 1.002 43 K CB 0.655 33.173 32.500 0.030 0.000 1.384 43 K HN 0.180 nan 8.250 nan 0.000 0.537 44 G N 0.176 108.996 108.800 0.033 0.000 2.510 44 G HA2 0.477 4.436 3.960 -0.003 0.000 0.280 44 G HA3 0.477 4.436 3.960 -0.003 0.000 0.280 44 G C -0.524 174.410 174.900 0.057 0.000 1.386 44 G CA -0.678 44.446 45.100 0.039 0.000 1.047 44 G HN 0.296 nan 8.290 nan 0.000 0.527 45 L N 0.407 121.677 121.223 0.079 0.000 2.325 45 L HA 0.446 4.785 4.340 -0.003 0.000 0.278 45 L C -0.447 176.534 176.870 0.186 0.000 1.023 45 L CA -0.892 54.020 54.840 0.120 0.000 0.811 45 L CB 1.552 43.684 42.059 0.122 0.000 1.249 45 L HN 0.323 nan 8.230 nan 0.000 0.431 46 N N 1.309 120.155 118.700 0.243 0.000 2.314 46 N HA 0.178 4.917 4.740 -0.003 0.000 0.294 46 N C -1.582 174.200 175.510 0.453 0.000 1.029 46 N CA -0.492 52.738 53.050 0.301 0.000 0.845 46 N CB 2.501 41.151 38.487 0.272 0.000 1.321 46 N HN 0.560 nan 8.380 nan 0.000 0.481 47 W N 5.170 126.639 121.300 0.281 0.000 2.433 47 W HA 0.193 4.850 4.660 -0.006 0.000 0.331 47 W C 1.209 178.021 176.519 0.487 0.000 1.110 47 W CA -0.520 57.037 57.345 0.353 0.000 1.450 47 W CB 0.246 29.872 29.460 0.278 0.000 1.348 47 W HN 0.535 nan 8.180 nan 0.000 0.415 48 M N 3.636 123.480 119.600 0.408 0.000 2.180 48 M HA 0.014 4.492 4.480 -0.003 0.000 0.260 48 M C 1.279 177.798 176.300 0.366 0.000 1.071 48 M CA 2.303 57.944 55.300 0.568 0.000 1.096 48 M CB -1.522 31.333 32.600 0.426 0.000 1.276 48 M HN 0.551 nan 8.290 nan 0.000 0.426 49 G N -2.143 106.604 108.800 -0.089 0.000 2.455 49 G HA2 0.311 4.269 3.960 -0.003 0.000 0.223 49 G HA3 0.311 4.269 3.960 -0.003 0.000 0.223 49 G C -2.101 172.785 174.900 -0.023 0.000 1.226 49 G CA -0.236 44.641 45.100 -0.371 0.000 0.948 49 G HN 0.528 nan 8.290 nan 0.000 0.478 50 W N -1.226 120.039 121.300 -0.057 0.000 2.937 50 W HA 0.653 5.313 4.660 -0.001 0.000 0.360 50 W C -1.716 174.876 176.519 0.121 0.000 1.215 50 W CA -0.920 56.363 57.345 -0.104 0.000 1.183 50 W CB 0.661 29.724 29.460 -0.662 0.000 1.458 50 W HN 0.885 nan 8.180 nan 0.000 0.574 51 V N 2.297 122.364 119.914 0.256 0.000 2.444 51 V HA 0.189 4.308 4.120 -0.003 0.000 0.294 51 V C 0.329 176.492 176.094 0.114 0.000 1.022 51 V CA -0.856 61.498 62.300 0.091 0.000 0.850 51 V CB 1.175 33.120 31.823 0.202 0.000 0.992 51 V HN 0.555 nan 8.190 nan 0.000 0.426 52 N N 3.665 122.304 118.700 -0.102 0.000 2.380 52 N HA -0.070 4.668 4.740 -0.003 0.000 0.292 52 N C 1.426 176.971 175.510 0.058 0.000 1.302 52 N CA 0.670 53.747 53.050 0.045 0.000 1.007 52 N CB 0.968 39.396 38.487 -0.099 0.000 1.408 52 N HN 0.955 nan 8.380 nan 0.000 0.487 53 T N 0.294 114.880 114.554 0.052 0.000 3.398 53 T HA -0.151 4.197 4.350 -0.003 0.000 0.268 53 T C 0.823 175.492 174.700 -0.051 0.000 1.216 53 T CA 0.968 63.012 62.100 -0.093 0.000 1.018 53 T CB 0.054 68.740 68.868 -0.304 0.000 0.887 53 T HN 0.577 nan 8.240 nan 0.000 0.586 54 E N -0.071 120.133 120.200 0.006 0.000 3.935 54 E HA 0.143 4.492 4.350 -0.003 0.000 0.244 54 E C 1.905 178.511 176.600 0.010 0.000 1.295 54 E CA 0.493 56.900 56.400 0.012 0.000 1.728 54 E CB -0.485 29.221 29.700 0.011 0.000 1.750 54 E HN 0.076 nan 8.360 nan 0.000 0.721 55 T N 0.538 115.095 114.554 0.005 0.000 2.792 55 T HA -0.096 4.252 4.350 -0.003 0.000 0.268 55 T C 1.127 175.815 174.700 -0.021 0.000 1.059 55 T CA 1.833 63.925 62.100 -0.013 0.000 1.136 55 T CB -0.991 67.857 68.868 -0.032 0.000 0.846 55 T HN 0.638 nan 8.240 nan 0.000 0.489 56 G N 1.576 110.370 108.800 -0.010 0.000 2.366 56 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.299 56 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.299 56 G C -0.191 174.687 174.900 -0.037 0.000 1.020 56 G CA 0.598 45.699 45.100 0.002 0.000 1.026 56 G HN 0.569 nan 8.290 nan 0.000 0.512 57 E N -0.048 120.090 120.200 -0.102 0.000 2.263 57 E HA 0.757 5.105 4.350 -0.003 0.000 0.264 57 E C -2.372 174.068 176.600 -0.266 0.000 0.923 57 E CA -2.086 54.214 56.400 -0.168 0.000 0.802 57 E CB 2.689 32.281 29.700 -0.179 0.000 1.228 57 E HN 0.142 nan 8.360 nan 0.000 0.417 58 P HA 0.346 nan 4.420 nan 0.000 0.296 58 P C -1.143 175.690 177.300 -0.780 0.000 1.310 58 P CA -0.637 62.154 63.100 -0.514 0.000 0.900 58 P CB 1.796 33.146 31.700 -0.583 0.000 1.111 59 T N 2.678 116.760 114.554 -0.785 0.000 2.847 59 T HA 0.437 4.786 4.350 -0.003 0.000 0.291 59 T C -0.781 173.668 174.700 -0.418 0.000 0.998 59 T CA -0.058 61.668 62.100 -0.623 0.000 0.967 59 T CB -0.098 68.395 68.868 -0.626 0.000 0.954 59 T HN 0.123 nan 8.240 nan 0.000 0.441 60 Y N 1.568 121.758 120.300 -0.183 0.000 2.307 60 Y HA 0.683 5.231 4.550 -0.004 0.000 0.324 60 Y C 0.775 176.687 175.900 0.021 0.000 1.238 60 Y CA -1.482 56.528 58.100 -0.150 0.000 1.280 60 Y CB 0.522 38.871 38.460 -0.185 0.000 1.248 60 Y HN 0.702 nan 8.280 nan 0.000 0.508 61 A N 1.168 124.144 122.820 0.259 0.000 2.242 61 A HA 0.299 4.617 4.320 -0.003 0.000 0.304 61 A C 0.800 178.420 177.584 0.059 0.000 1.100 61 A CA -0.365 51.795 52.037 0.206 0.000 0.860 61 A CB 0.133 19.272 19.000 0.232 0.000 1.168 61 A HN 0.821 nan 8.150 nan 0.000 0.503 62 D N 0.015 120.427 120.400 0.019 0.000 2.106 62 D HA -0.140 4.499 4.640 -0.003 0.000 0.191 62 D C 0.596 176.814 176.300 -0.135 0.000 0.997 62 D CA 2.002 55.985 54.000 -0.029 0.000 0.834 62 D CB -0.060 40.729 40.800 -0.018 0.000 0.956 62 D HN 0.559 nan 8.370 nan 0.000 0.448 63 D N -1.246 118.979 120.400 -0.292 0.000 2.390 63 D HA -0.048 4.591 4.640 -0.003 0.000 0.235 63 D C 0.076 176.022 176.300 -0.590 0.000 1.040 63 D CA 0.383 54.125 54.000 -0.431 0.000 0.923 63 D CB -0.168 40.322 40.800 -0.517 0.000 0.886 63 D HN 0.358 nan 8.370 nan 0.000 0.532 64 F N -0.351 119.509 119.950 -0.151 0.000 2.777 64 F HA 0.170 4.695 4.527 -0.004 0.000 0.361 64 F C 0.609 176.270 175.800 -0.231 0.000 1.254 64 F CA -1.065 56.733 58.000 -0.336 0.000 1.181 64 F CB 0.677 39.436 39.000 -0.402 0.000 1.082 64 F HN -0.381 nan 8.300 nan 0.000 0.510 65 K N 2.017 122.416 120.400 -0.002 0.000 2.276 65 K HA 0.593 4.912 4.320 -0.003 0.000 0.285 65 K C 0.333 176.932 176.600 -0.002 0.000 1.062 65 K CA 0.555 56.852 56.287 0.017 0.000 0.918 65 K CB 0.361 32.883 32.500 0.037 0.000 1.055 65 K HN 0.423 nan 8.250 nan 0.000 0.477 66 G N 3.686 112.442 108.800 -0.073 0.000 2.787 66 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.685 66 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.685 66 G C -0.176 174.719 174.900 -0.009 0.000 1.437 66 G CA 0.008 45.084 45.100 -0.041 0.000 0.872 66 G HN 0.745 nan 8.290 nan 0.000 0.566 67 R N -1.419 119.062 120.500 -0.033 0.000 1.373 67 R HA -0.272 4.066 4.340 -0.003 0.000 0.053 67 R C 0.815 176.985 176.300 -0.218 0.000 0.951 67 R CA 2.071 58.146 56.100 -0.041 0.000 1.972 67 R CB -1.601 28.768 30.300 0.115 0.000 0.285 67 R HN 0.777 nan 8.270 nan 0.000 0.723 68 F N 2.212 121.955 119.950 -0.345 0.000 2.421 68 F HA 0.576 5.101 4.527 -0.003 0.000 0.358 68 F C 0.789 176.092 175.800 -0.829 0.000 1.115 68 F CA -0.112 57.613 58.000 -0.459 0.000 1.160 68 F CB 1.511 40.257 39.000 -0.422 0.000 1.123 68 F HN 0.345 nan 8.300 nan 0.000 0.508 69 A N 5.092 127.732 122.820 -0.301 0.000 2.384 69 A HA 0.841 5.159 4.320 -0.003 0.000 0.312 69 A C -1.229 176.643 177.584 0.480 0.000 1.113 69 A CA -0.606 51.353 52.037 -0.130 0.000 0.779 69 A CB 1.111 20.114 19.000 0.004 0.000 1.307 69 A HN 0.683 nan 8.150 nan 0.000 0.436 70 F N 0.972 121.197 119.950 0.459 0.000 2.522 70 F HA 0.657 5.183 4.527 -0.001 0.000 0.324 70 F C 0.777 176.724 175.800 0.244 0.000 1.077 70 F CA -0.529 57.684 58.000 0.355 0.000 0.944 70 F CB 2.705 41.976 39.000 0.451 0.000 1.175 70 F HN 0.806 nan 8.300 nan 0.000 0.468 71 S N 2.295 118.245 115.700 0.417 0.000 2.688 71 S HA 0.860 5.328 4.470 -0.003 0.000 0.275 71 S C -1.239 173.462 174.600 0.168 0.000 1.175 71 S CA -1.006 57.321 58.200 0.212 0.000 0.818 71 S CB 2.568 65.825 63.200 0.095 0.000 1.157 71 S HN 0.866 nan 8.310 nan 0.000 0.482 72 L N -1.822 119.417 121.223 0.026 0.000 3.111 72 L HA 0.535 4.873 4.340 -0.003 0.000 0.259 72 L C -1.159 175.687 176.870 -0.040 0.000 0.946 72 L CA -0.565 54.293 54.840 0.031 0.000 1.119 72 L CB 1.581 43.802 42.059 0.269 0.000 1.698 72 L HN 0.779 nan 8.230 nan 0.000 0.540 73 E N 3.012 123.101 120.200 -0.185 0.000 1.842 73 E HA 0.090 4.438 4.350 -0.003 0.000 0.278 73 E C 0.840 177.411 176.600 -0.049 0.000 1.171 73 E CA 0.471 56.797 56.400 -0.124 0.000 1.127 73 E CB 0.528 30.117 29.700 -0.185 0.000 1.100 73 E HN 0.805 nan 8.360 nan 0.000 0.456 74 T N 0.197 114.788 114.554 0.062 0.000 2.975 74 T HA -0.315 4.034 4.350 -0.003 0.000 0.256 74 T C 1.640 176.392 174.700 0.086 0.000 1.053 74 T CA 1.831 64.040 62.100 0.182 0.000 1.166 74 T CB -0.103 68.850 68.868 0.143 0.000 0.798 74 T HN 0.325 nan 8.240 nan 0.000 0.528 75 S N 1.363 117.060 115.700 -0.006 0.000 2.311 75 S HA 0.216 4.684 4.470 -0.003 0.000 0.209 75 S C 2.075 176.623 174.600 -0.086 0.000 1.029 75 S CA 0.610 58.792 58.200 -0.029 0.000 0.968 75 S CB -0.626 62.562 63.200 -0.019 0.000 0.946 75 S HN 0.582 nan 8.310 nan 0.000 0.450 76 A N 0.729 123.494 122.820 -0.091 0.000 2.223 76 A HA 0.434 4.752 4.320 -0.003 0.000 0.222 76 A C 0.679 178.156 177.584 -0.177 0.000 1.317 76 A CA 0.595 52.579 52.037 -0.088 0.000 0.985 76 A CB -1.227 17.751 19.000 -0.037 0.000 0.858 76 A HN 0.775 nan 8.150 nan 0.000 0.496 77 S N -0.418 115.091 115.700 -0.318 0.000 3.275 77 S HA -0.120 4.348 4.470 -0.003 0.000 0.385 77 S C -0.082 174.142 174.600 -0.628 0.000 0.887 77 S CA 1.141 58.935 58.200 -0.677 0.000 1.346 77 S CB -1.240 61.725 63.200 -0.391 0.000 0.955 77 S HN 0.853 nan 8.310 nan 0.000 0.587 78 T N 1.322 115.478 114.554 -0.663 0.000 3.767 78 T HA 0.542 4.890 4.350 -0.003 0.000 0.360 78 T C -0.596 174.098 174.700 -0.011 0.000 1.181 78 T CA 0.032 62.023 62.100 -0.181 0.000 1.110 78 T CB 1.406 70.321 68.868 0.078 0.000 1.201 78 T HN 0.807 nan 8.240 nan 0.000 0.474 79 A N 3.697 126.629 122.820 0.187 0.000 2.303 79 A HA 0.821 5.139 4.320 -0.003 0.000 0.320 79 A C -0.718 177.214 177.584 0.581 0.000 1.192 79 A CA -0.616 51.654 52.037 0.387 0.000 0.821 79 A CB 0.619 19.853 19.000 0.390 0.000 1.188 79 A HN 0.837 nan 8.150 nan 0.000 0.492 80 Y N 1.137 121.622 120.300 0.308 0.000 2.334 80 Y HA 0.605 5.154 4.550 -0.003 0.000 0.325 80 Y C 0.226 176.356 175.900 0.384 0.000 1.308 80 Y CA -0.912 57.378 58.100 0.316 0.000 1.389 80 Y CB 1.239 39.785 38.460 0.142 0.000 1.328 80 Y HN 0.609 nan 8.280 nan 0.000 0.532 81 L N 1.601 122.930 121.223 0.177 0.000 2.464 81 L HA 0.419 4.758 4.340 -0.003 0.000 0.266 81 L C -1.505 175.234 176.870 -0.218 0.000 0.965 81 L CA -0.424 54.184 54.840 -0.387 0.000 0.833 81 L CB 2.320 43.430 42.059 -1.582 0.000 1.296 81 L HN 0.714 nan 8.230 nan 0.000 0.405 82 Q N 3.899 123.605 119.800 -0.157 0.000 2.345 82 Q HA 0.665 5.003 4.340 -0.003 0.000 0.275 82 Q C -1.748 174.058 176.000 -0.324 0.000 1.063 82 Q CA -0.612 55.080 55.803 -0.185 0.000 0.819 82 Q CB 2.872 31.578 28.738 -0.053 0.000 1.356 82 Q HN 0.663 nan 8.270 nan 0.000 0.418 83 I N 1.488 121.810 120.570 -0.414 0.000 3.002 83 I HA 0.567 4.736 4.170 -0.003 0.000 0.310 83 I C -0.888 175.008 176.117 -0.368 0.000 1.087 83 I CA -1.139 59.797 61.300 -0.607 0.000 1.017 83 I CB 2.445 39.960 38.000 -0.809 0.000 1.226 83 I HN 0.560 nan 8.210 nan 0.000 0.443 84 N N 0.389 118.880 118.700 -0.348 0.000 2.277 84 N HA 0.335 5.073 4.740 -0.003 0.000 0.286 84 N C -1.344 174.082 175.510 -0.140 0.000 1.140 84 N CA -0.398 52.537 53.050 -0.193 0.000 0.799 84 N CB 1.995 40.398 38.487 -0.139 0.000 1.596 84 N HN 0.645 nan 8.380 nan 0.000 0.473 85 S N 0.190 115.838 115.700 -0.087 0.000 3.242 85 S HA -0.214 4.254 4.470 -0.003 0.000 0.357 85 S C -0.024 174.556 174.600 -0.034 0.000 0.897 85 S CA 0.011 58.183 58.200 -0.047 0.000 1.349 85 S CB -1.398 61.788 63.200 -0.023 0.000 0.981 85 S HN 0.445 nan 8.310 nan 0.000 0.558 86 L N 1.855 123.053 121.223 -0.042 0.000 2.464 86 L HA 0.457 4.795 4.340 -0.003 0.000 0.264 86 L C 0.879 177.763 176.870 0.023 0.000 1.199 86 L CA 1.072 55.904 54.840 -0.014 0.000 0.818 86 L CB 0.428 42.473 42.059 -0.024 0.000 1.102 86 L HN 0.513 nan 8.230 nan 0.000 0.473 87 K N 1.124 121.558 120.400 0.057 0.000 2.443 87 K HA 0.319 4.637 4.320 -0.003 0.000 0.251 87 K C 0.617 177.259 176.600 0.069 0.000 0.972 87 K CA -0.937 55.386 56.287 0.060 0.000 0.833 87 K CB 1.537 34.081 32.500 0.073 0.000 1.317 87 K HN 0.397 nan 8.250 nan 0.000 0.441 88 N N 1.284 120.018 118.700 0.058 0.000 2.165 88 N HA -0.227 4.511 4.740 -0.003 0.000 0.198 88 N C 0.341 175.895 175.510 0.074 0.000 0.999 88 N CA 1.830 54.917 53.050 0.062 0.000 0.893 88 N CB 0.137 38.654 38.487 0.050 0.000 1.025 88 N HN 0.476 nan 8.380 nan 0.000 0.456 89 E N -0.097 120.151 120.200 0.080 0.000 2.437 89 E HA 0.050 4.398 4.350 -0.003 0.000 0.189 89 E C 0.234 176.906 176.600 0.121 0.000 1.054 89 E CA 0.140 56.593 56.400 0.089 0.000 0.874 89 E CB 0.216 29.963 29.700 0.078 0.000 1.011 89 E HN 0.265 nan 8.360 nan 0.000 0.474 90 D N -0.675 119.806 120.400 0.136 0.000 2.360 90 D HA 0.015 4.653 4.640 -0.003 0.000 0.210 90 D C -0.289 176.125 176.300 0.189 0.000 1.047 90 D CA 0.323 54.439 54.000 0.193 0.000 0.854 90 D CB 0.416 41.321 40.800 0.175 0.000 0.936 90 D HN -0.055 nan 8.370 nan 0.000 0.514 91 T N 1.188 115.822 114.554 0.133 0.000 2.761 91 T HA 0.528 4.876 4.350 -0.003 0.000 0.287 91 T C 0.075 174.842 174.700 0.111 0.000 0.931 91 T CA -0.115 62.058 62.100 0.122 0.000 1.164 91 T CB 0.756 69.679 68.868 0.092 0.000 0.876 91 T HN 0.099 nan 8.240 nan 0.000 0.534 92 A N 3.271 126.173 122.820 0.135 0.000 2.536 92 A HA 0.742 5.060 4.320 -0.003 0.000 0.293 92 A C -0.304 177.317 177.584 0.062 0.000 1.119 92 A CA -1.108 50.957 52.037 0.046 0.000 0.654 92 A CB 0.933 19.914 19.000 -0.032 0.000 1.291 92 A HN 0.552 nan 8.150 nan 0.000 0.439 93 T N 0.922 115.461 114.554 -0.026 0.000 2.837 93 T HA 0.614 4.962 4.350 -0.003 0.000 0.285 93 T C -0.858 173.769 174.700 -0.122 0.000 0.984 93 T CA 0.334 62.435 62.100 0.002 0.000 1.049 93 T CB 0.311 69.173 68.868 -0.010 0.000 0.947 93 T HN 0.372 nan 8.240 nan 0.000 0.472 94 Y N 0.878 121.121 120.300 -0.094 0.000 2.596 94 Y HA 0.760 5.308 4.550 -0.003 0.000 0.326 94 Y C -0.327 175.475 175.900 -0.163 0.000 1.167 94 Y CA -1.028 57.062 58.100 -0.016 0.000 1.246 94 Y CB 1.428 39.877 38.460 -0.018 0.000 1.347 94 Y HN 0.575 nan 8.280 nan 0.000 0.515 95 F N -0.620 119.611 119.950 0.469 0.000 2.741 95 F HA 0.552 5.077 4.527 -0.003 0.000 0.311 95 F C -1.169 174.890 175.800 0.431 0.000 1.149 95 F CA -1.289 56.935 58.000 0.374 0.000 0.930 95 F CB 1.669 40.845 39.000 0.293 0.000 1.312 95 F HN 0.609 nan 8.300 nan 0.000 0.450 96 c N 0.941 119.763 118.600 0.371 0.000 2.811 96 c HA 1.010 5.578 4.570 -0.003 0.000 0.352 96 c C -0.927 173.184 174.090 0.035 0.000 1.098 96 c CA -0.580 55.692 56.329 -0.095 0.000 1.295 96 c CB 0.596 42.756 42.510 -0.583 0.000 1.758 96 c HN 1.295 nan 8.230 nan 0.000 0.488 97 A N 3.046 125.776 122.820 -0.151 0.000 2.594 97 A HA 0.914 5.233 4.320 -0.003 0.000 0.291 97 A C -1.011 176.436 177.584 -0.229 0.000 1.105 97 A CA -0.734 51.168 52.037 -0.224 0.000 0.694 97 A CB 1.409 20.039 19.000 -0.616 0.000 1.291 97 A HN 1.113 nan 8.150 nan 0.000 0.410 98 R N 0.250 120.599 120.500 -0.252 0.000 2.297 98 R HA 0.548 4.887 4.340 -0.003 0.000 0.308 98 R C -1.736 174.427 176.300 -0.229 0.000 1.029 98 R CA -0.214 55.710 56.100 -0.293 0.000 0.929 98 R CB 0.529 30.470 30.300 -0.600 0.000 1.046 98 R HN 0.622 nan 8.270 nan 0.000 0.461 99 F N 6.084 125.832 119.950 -0.336 0.000 2.445 99 F HA 0.319 4.843 4.527 -0.005 0.000 0.348 99 F C -1.225 174.375 175.800 -0.334 0.000 1.125 99 F CA -0.873 56.892 58.000 -0.391 0.000 0.983 99 F CB 0.677 39.281 39.000 -0.660 0.000 1.198 99 F HN 0.368 nan 8.300 nan 0.000 0.436 100 L N 4.420 125.116 121.223 -0.878 0.000 2.770 100 L HA 0.256 4.594 4.340 -0.003 0.000 0.229 100 L C 1.117 177.496 176.870 -0.819 0.000 1.173 100 L CA -0.493 53.962 54.840 -0.641 0.000 0.871 100 L CB 0.121 41.809 42.059 -0.618 0.000 1.682 100 L HN 0.522 nan 8.230 nan 0.000 0.523 101 L N 0.069 121.030 121.223 -0.437 0.000 2.270 101 L HA 0.057 4.395 4.340 -0.003 0.000 0.210 101 L C 2.435 179.068 176.870 -0.396 0.000 1.104 101 L CA 0.939 55.585 54.840 -0.324 0.000 0.804 101 L CB -0.994 40.972 42.059 -0.154 0.000 0.937 101 L HN 0.572 nan 8.230 nan 0.000 0.450 102 R N 0.504 120.722 120.500 -0.471 0.000 2.139 102 R HA -0.155 4.183 4.340 -0.003 0.000 0.243 102 R C 0.399 176.469 176.300 -0.382 0.000 1.145 102 R CA 0.461 56.342 56.100 -0.365 0.000 0.976 102 R CB -0.198 29.916 30.300 -0.311 0.000 0.866 102 R HN 0.395 nan 8.270 nan 0.000 0.449 103 Q N -3.152 116.202 119.800 -0.743 0.000 2.409 103 Q HA -0.126 4.213 4.340 -0.003 0.000 0.263 103 Q C -0.828 174.855 176.000 -0.529 0.000 0.769 103 Q CA 0.933 56.327 55.803 -0.682 0.000 1.203 103 Q CB -2.413 26.193 28.738 -0.220 0.000 1.124 103 Q HN 0.563 nan 8.270 nan 0.000 0.770 104 Y N -2.890 116.932 120.300 -0.796 0.000 3.068 104 Y HA 0.890 5.441 4.550 0.002 0.000 0.302 104 Y C -0.726 174.762 175.900 -0.688 0.000 1.610 104 Y CA -1.832 55.878 58.100 -0.650 0.000 1.078 104 Y CB 0.761 38.990 38.460 -0.385 0.000 1.418 104 Y HN -0.186 nan 8.280 nan 0.000 0.525 105 F N 1.437 121.362 119.950 -0.042 0.000 2.577 105 F HA 0.300 4.823 4.527 -0.007 0.000 0.344 105 F C -0.013 175.612 175.800 -0.292 0.000 1.145 105 F CA -1.780 55.990 58.000 -0.383 0.000 0.996 105 F CB 1.388 39.822 39.000 -0.943 0.000 1.248 105 F HN 0.624 nan 8.300 nan 0.000 0.447 106 D N 0.708 121.056 120.400 -0.087 0.000 2.213 106 D HA 0.021 4.660 4.640 -0.003 0.000 0.205 106 D C 0.245 176.516 176.300 -0.047 0.000 0.961 106 D CA 0.768 54.751 54.000 -0.028 0.000 0.853 106 D CB 0.445 41.218 40.800 -0.045 0.000 0.967 106 D HN 0.198 nan 8.370 nan 0.000 0.496 107 V N 0.462 120.292 119.914 -0.140 0.000 2.569 107 V HA 0.501 4.619 4.120 -0.003 0.000 0.301 107 V C -1.531 174.560 176.094 -0.006 0.000 1.044 107 V CA -0.916 61.378 62.300 -0.010 0.000 0.874 107 V CB 1.019 32.828 31.823 -0.023 0.000 1.002 107 V HN 0.130 nan 8.190 nan 0.000 0.424 108 W N 4.282 125.589 121.300 0.012 0.000 2.283 108 W HA 0.882 5.538 4.660 -0.006 0.000 0.604 108 W C 0.967 177.544 176.519 0.096 0.000 1.554 108 W CA 0.176 57.535 57.345 0.023 0.000 1.522 108 W CB -0.315 29.158 29.460 0.021 0.000 3.073 108 W HN 0.717 nan 8.180 nan 0.000 0.751 109 G N -0.996 108.090 108.800 0.478 0.000 2.828 109 G HA2 0.508 4.466 3.960 -0.003 0.000 0.244 109 G HA3 0.508 4.466 3.960 -0.003 0.000 0.244 109 G C 0.065 175.112 174.900 0.245 0.000 1.365 109 G CA -0.197 45.076 45.100 0.289 0.000 1.041 109 G HN 0.578 nan 8.290 nan 0.000 0.560 110 A N -1.883 120.996 122.820 0.098 0.000 2.095 110 A HA 0.561 4.880 4.320 -0.003 0.000 0.212 110 A C 1.464 178.980 177.584 -0.113 0.000 1.162 110 A CA 1.445 53.509 52.037 0.045 0.000 0.753 110 A CB -0.842 18.169 19.000 0.017 0.000 0.840 110 A HN 2.537 nan 8.150 nan 0.000 0.468 111 G N -1.428 107.217 108.800 -0.257 0.000 2.755 111 G HA2 -0.066 3.893 3.960 -0.003 0.000 0.686 111 G HA3 -0.066 3.893 3.960 -0.003 0.000 0.686 111 G C -0.291 174.481 174.900 -0.215 0.000 1.427 111 G CA -0.257 44.525 45.100 -0.529 0.000 0.873 111 G HN 0.631 nan 8.290 nan 0.000 0.580 112 T N 1.649 116.140 114.554 -0.106 0.000 2.733 112 T HA 0.494 4.843 4.350 -0.003 0.000 0.294 112 T C 1.645 176.345 174.700 0.000 0.000 0.956 112 T CA 0.337 62.411 62.100 -0.043 0.000 0.987 112 T CB 1.053 69.898 68.868 -0.037 0.000 0.920 112 T HN 0.812 nan 8.240 nan 0.000 0.470 113 T N 1.775 116.317 114.554 -0.020 0.000 3.228 113 T HA -0.020 4.329 4.350 -0.003 0.000 0.261 113 T C 1.262 175.985 174.700 0.038 0.000 1.171 113 T CA -0.141 61.962 62.100 0.004 0.000 1.056 113 T CB -0.416 68.445 68.868 -0.010 0.000 0.938 113 T HN 0.592 nan 8.240 nan 0.000 0.539 114 V N 3.372 123.309 119.914 0.038 0.000 2.901 114 V HA 0.099 4.217 4.120 -0.003 0.000 0.290 114 V C 0.320 176.453 176.094 0.065 0.000 1.326 114 V CA 1.104 63.417 62.300 0.022 0.000 1.395 114 V CB 0.099 31.891 31.823 -0.052 0.000 0.849 114 V HN 0.645 nan 8.190 nan 0.000 0.504 115 T N 4.752 119.331 114.554 0.041 0.000 2.900 115 T HA 0.598 4.947 4.350 -0.003 0.000 0.303 115 T C -1.040 173.692 174.700 0.053 0.000 1.142 115 T CA -0.124 62.011 62.100 0.058 0.000 1.007 115 T CB 1.744 70.639 68.868 0.044 0.000 1.156 115 T HN 1.387 nan 8.240 nan 0.000 0.490 116 V N 2.899 122.853 119.914 0.067 0.000 2.443 116 V HA 0.846 4.964 4.120 -0.003 0.000 0.293 116 V C -0.692 175.448 176.094 0.076 0.000 1.021 116 V CA 0.469 62.805 62.300 0.060 0.000 0.848 116 V CB 1.099 32.951 31.823 0.048 0.000 0.998 116 V HN 1.374 nan 8.190 nan 0.000 0.424 117 S N 3.453 119.204 115.700 0.084 0.000 2.611 117 S HA 0.451 4.919 4.470 -0.003 0.000 0.270 117 S C 0.623 175.262 174.600 0.066 0.000 1.131 117 S CA 0.154 58.407 58.200 0.089 0.000 0.826 117 S CB 1.569 64.866 63.200 0.161 0.000 1.095 117 S HN 1.497 nan 8.310 nan 0.000 0.461 118 S N 3.162 118.879 115.700 0.028 0.000 2.407 118 S HA 0.483 4.951 4.470 -0.003 0.000 0.192 118 S C 1.273 175.856 174.600 -0.030 0.000 1.169 118 S CA 0.647 58.844 58.200 -0.005 0.000 1.496 118 S CB -1.813 61.371 63.200 -0.027 0.000 0.918 118 S HN 2.490 nan 8.310 nan 0.000 0.388 119 A N 2.251 125.008 122.820 -0.105 0.000 1.677 119 A HA -0.041 4.277 4.320 -0.003 0.000 0.343 119 A C 0.403 177.871 177.584 -0.193 0.000 1.244 119 A CA 0.632 52.520 52.037 -0.248 0.000 1.591 119 A CB -0.916 17.627 19.000 -0.761 0.000 0.646 119 A HN 0.818 nan 8.150 nan 0.000 0.195 120 K N 3.297 123.601 120.400 -0.160 0.000 2.349 120 K HA 0.353 4.671 4.320 -0.003 0.000 0.288 120 K C -0.225 176.358 176.600 -0.028 0.000 1.058 120 K CA 0.116 56.358 56.287 -0.076 0.000 0.953 120 K CB -0.310 32.154 32.500 -0.059 0.000 0.997 120 K HN 0.607 nan 8.250 nan 0.000 0.477 121 T N 2.715 117.296 114.554 0.046 0.000 2.866 121 T HA -0.011 4.338 4.350 -0.003 0.000 0.293 121 T C 0.079 174.839 174.700 0.101 0.000 1.005 121 T CA 0.447 62.622 62.100 0.124 0.000 1.162 121 T CB 0.035 68.946 68.868 0.071 0.000 0.968 121 T HN 0.642 nan 8.240 nan 0.000 0.530 122 T N 5.679 120.336 114.554 0.172 0.000 3.050 122 T HA 0.405 4.754 4.350 -0.003 0.000 0.310 122 T C -2.723 172.119 174.700 0.236 0.000 0.978 122 T CA -1.983 60.206 62.100 0.149 0.000 1.013 122 T CB 0.953 69.873 68.868 0.087 0.000 1.000 122 T HN 0.283 nan 8.240 nan 0.000 0.447 123 P HA 0.206 nan 4.420 nan 0.000 0.265 123 P C -2.615 174.792 177.300 0.179 0.000 1.187 123 P CA -0.863 62.364 63.100 0.211 0.000 0.766 123 P CB -0.006 31.751 31.700 0.095 0.000 0.820 124 P HA 0.255 nan 4.420 nan 0.000 0.279 124 P C -0.625 176.658 177.300 -0.028 0.000 1.276 124 P CA -0.396 62.745 63.100 0.068 0.000 0.801 124 P CB 0.905 32.541 31.700 -0.107 0.000 1.127 125 S N -0.767 114.878 115.700 -0.091 0.000 2.541 125 S HA 0.518 4.986 4.470 -0.003 0.000 0.280 125 S C -0.699 173.666 174.600 -0.391 0.000 1.112 125 S CA -0.542 57.506 58.200 -0.253 0.000 0.925 125 S CB 1.416 64.447 63.200 -0.282 0.000 1.067 125 S HN 0.217 nan 8.310 nan 0.000 0.479 126 V N 3.155 122.749 119.914 -0.533 0.000 2.680 126 V HA 0.654 4.773 4.120 -0.003 0.000 0.309 126 V C -1.604 174.191 176.094 -0.498 0.000 1.052 126 V CA -0.590 61.489 62.300 -0.370 0.000 0.908 126 V CB 1.420 33.116 31.823 -0.212 0.000 1.001 126 V HN 0.878 nan 8.190 nan 0.000 0.431 127 Y N 3.864 124.163 120.300 -0.001 0.000 2.581 127 Y HA 0.712 5.260 4.550 -0.003 0.000 0.345 127 Y C -2.592 173.323 175.900 0.024 0.000 1.036 127 Y CA -2.396 55.713 58.100 0.015 0.000 1.042 127 Y CB 2.672 41.146 38.460 0.023 0.000 1.289 127 Y HN 0.398 nan 8.280 nan 0.000 0.471 128 P HA 0.494 nan 4.420 nan 0.000 0.295 128 P C -1.469 175.912 177.300 0.135 0.000 1.319 128 P CA -0.699 62.489 63.100 0.146 0.000 0.940 128 P CB 2.614 34.392 31.700 0.131 0.000 1.192 129 L N 1.630 122.929 121.223 0.127 0.000 2.408 129 L HA 0.560 4.898 4.340 -0.003 0.000 0.257 129 L C 0.284 177.198 176.870 0.074 0.000 1.053 129 L CA -0.280 54.617 54.840 0.094 0.000 0.922 129 L CB 0.679 42.787 42.059 0.081 0.000 1.261 129 L HN 0.421 nan 8.230 nan 0.000 0.458 130 A N 3.850 126.737 122.820 0.112 0.000 2.325 130 A HA 0.985 5.303 4.320 -0.003 0.000 0.333 130 A C -2.323 175.338 177.584 0.129 0.000 1.155 130 A CA -1.257 50.880 52.037 0.168 0.000 0.814 130 A CB 0.670 19.857 19.000 0.312 0.000 1.206 130 A HN 0.356 nan 8.150 nan 0.000 0.482 131 P HA 0.253 nan 4.420 nan 0.000 0.286 131 P C 0.715 178.077 177.300 0.105 0.000 1.293 131 P CA 0.040 63.193 63.100 0.089 0.000 0.770 131 P CB 0.138 31.889 31.700 0.085 0.000 1.206 132 G N -0.584 108.261 108.800 0.074 0.000 2.818 132 G HA2 -0.086 3.873 3.960 -0.003 0.000 0.235 132 G HA3 -0.086 3.873 3.960 -0.003 0.000 0.235 132 G C 1.249 176.190 174.900 0.068 0.000 1.244 132 G CA 0.307 45.443 45.100 0.061 0.000 0.853 132 G HN 0.530 nan 8.290 nan 0.000 0.596 133 S N -0.399 115.330 115.700 0.049 0.000 2.474 133 S HA 0.303 4.771 4.470 -0.003 0.000 0.235 133 S C 0.930 175.551 174.600 0.035 0.000 0.997 133 S CA 1.492 59.716 58.200 0.040 0.000 0.949 133 S CB -0.425 62.792 63.200 0.029 0.000 0.766 133 S HN 1.729 nan 8.310 nan 0.000 0.517 134 A N -1.128 121.714 122.820 0.037 0.000 2.583 134 A HA 0.794 5.112 4.320 -0.003 0.000 0.292 134 A C -0.485 177.119 177.584 0.033 0.000 1.045 134 A CA -0.192 51.864 52.037 0.032 0.000 0.672 134 A CB 0.282 19.294 19.000 0.019 0.000 1.283 134 A HN 1.374 nan 8.150 nan 0.000 0.419 135 A N -0.030 122.809 122.820 0.032 0.000 2.590 135 A HA 0.571 4.890 4.320 -0.003 0.000 0.286 135 A C -0.962 176.641 177.584 0.031 0.000 1.022 135 A CA 0.131 52.187 52.037 0.032 0.000 0.558 135 A CB -0.446 18.578 19.000 0.040 0.000 1.544 135 A HN 1.944 nan 8.150 nan 0.000 0.697 136 Q N -0.286 119.533 119.800 0.031 0.000 2.247 136 Q HA 0.710 5.048 4.340 -0.003 0.000 0.184 136 Q C -0.824 175.197 176.000 0.035 0.000 1.067 136 Q CA 0.307 56.127 55.803 0.027 0.000 1.115 136 Q CB 0.375 29.127 28.738 0.023 0.000 1.147 136 Q HN 1.064 nan 8.270 nan 0.000 0.599 137 T N 0.957 115.529 114.554 0.030 0.000 4.209 137 T HA 0.195 4.543 4.350 -0.003 0.000 0.319 137 T C -0.788 173.927 174.700 0.026 0.000 0.730 137 T CA -0.619 61.502 62.100 0.035 0.000 0.949 137 T CB 0.264 69.153 68.868 0.034 0.000 1.110 137 T HN 0.706 nan 8.240 nan 0.000 0.470 138 N N 0.703 119.417 118.700 0.023 0.000 2.909 138 N HA 0.552 5.290 4.740 -0.003 0.000 0.326 138 N C 1.665 177.185 175.510 0.016 0.000 1.368 138 N CA -0.244 52.815 53.050 0.015 0.000 0.797 138 N CB 1.169 39.661 38.487 0.010 0.000 1.150 138 N HN 0.204 nan 8.380 nan 0.000 0.550 139 S N -0.790 114.916 115.700 0.009 0.000 2.317 139 S HA 0.212 4.681 4.470 -0.003 0.000 0.212 139 S C 1.223 175.826 174.600 0.004 0.000 1.030 139 S CA 0.505 58.709 58.200 0.007 0.000 0.970 139 S CB -0.276 62.925 63.200 0.001 0.000 0.928 139 S HN 0.449 nan 8.310 nan 0.000 0.451 140 M N 0.617 120.211 119.600 -0.011 0.000 1.703 140 M HA 0.368 4.846 4.480 -0.003 0.000 0.160 140 M C 0.758 177.041 176.300 -0.028 0.000 1.205 140 M CA 0.343 55.626 55.300 -0.029 0.000 0.775 140 M CB 0.118 32.692 32.600 -0.043 0.000 1.051 140 M HN 0.377 nan 8.290 nan 0.000 0.417 141 V N -2.046 117.831 119.914 -0.063 0.000 3.507 141 V HA 0.383 4.502 4.120 -0.003 0.000 0.317 141 V C -1.729 174.288 176.094 -0.129 0.000 1.903 141 V CA -0.384 61.870 62.300 -0.076 0.000 0.941 141 V CB 1.916 33.705 31.823 -0.057 0.000 0.938 141 V HN 0.950 nan 8.190 nan 0.000 0.480 142 T N 1.759 116.211 114.554 -0.169 0.000 3.087 142 T HA 0.620 4.968 4.350 -0.003 0.000 0.351 142 T C -1.691 172.849 174.700 -0.267 0.000 1.520 142 T CA -0.346 61.628 62.100 -0.209 0.000 1.111 142 T CB 1.396 70.196 68.868 -0.113 0.000 1.353 142 T HN 0.643 nan 8.240 nan 0.000 0.481 143 L N 1.419 122.457 121.223 -0.308 0.000 2.354 143 L HA 0.853 5.191 4.340 -0.003 0.000 0.269 143 L C 0.785 177.633 176.870 -0.037 0.000 1.005 143 L CA -0.938 53.760 54.840 -0.237 0.000 0.819 143 L CB 2.110 43.957 42.059 -0.354 0.000 1.311 143 L HN 0.848 nan 8.230 nan 0.000 0.423 144 G N -0.509 108.338 108.800 0.079 0.000 2.671 144 G HA2 0.503 4.461 3.960 -0.003 0.000 0.275 144 G HA3 0.503 4.461 3.960 -0.003 0.000 0.275 144 G C -1.160 173.931 174.900 0.317 0.000 1.368 144 G CA -0.374 44.847 45.100 0.202 0.000 1.044 144 G HN 0.656 nan 8.290 nan 0.000 0.543 145 c N 0.111 118.852 118.600 0.235 0.000 2.796 145 c HA 0.306 4.874 4.570 -0.003 0.000 0.365 145 c C -0.695 173.468 174.090 0.122 0.000 0.820 145 c CA -1.030 55.378 56.329 0.132 0.000 1.096 145 c CB -1.124 41.415 42.510 0.049 0.000 1.478 145 c HN 0.845 nan 8.230 nan 0.000 0.635 146 L N 4.736 126.043 121.223 0.140 0.000 2.433 146 L HA 0.557 4.896 4.340 -0.003 0.000 0.275 146 L C -0.282 176.686 176.870 0.164 0.000 1.128 146 L CA 0.698 55.626 54.840 0.146 0.000 0.875 146 L CB 0.916 43.070 42.059 0.160 0.000 1.171 146 L HN 0.415 nan 8.230 nan 0.000 0.463 147 V N 6.785 126.758 119.914 0.098 0.000 2.288 147 V HA 0.330 4.448 4.120 -0.003 0.000 0.266 147 V C 0.509 176.682 176.094 0.132 0.000 1.048 147 V CA -0.549 61.771 62.300 0.033 0.000 0.842 147 V CB 0.211 31.995 31.823 -0.065 0.000 1.064 147 V HN 0.758 nan 8.190 nan 0.000 0.472 148 K N 2.600 123.104 120.400 0.173 0.000 2.090 148 K HA 0.598 4.917 4.320 -0.003 0.000 0.249 148 K C 0.866 177.608 176.600 0.236 0.000 0.995 148 K CA -0.170 56.258 56.287 0.234 0.000 0.914 148 K CB 1.225 33.902 32.500 0.295 0.000 1.057 148 K HN 0.840 nan 8.250 nan 0.000 0.462 149 G N 2.313 111.241 108.800 0.213 0.000 2.432 149 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.215 149 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.215 149 G C -0.767 174.284 174.900 0.252 0.000 0.217 149 G CA 1.010 46.212 45.100 0.170 0.000 1.074 149 G HN 0.595 nan 8.290 nan 0.000 0.486 150 Y N 0.208 120.573 120.300 0.109 0.000 2.705 150 Y HA 0.865 5.413 4.550 -0.004 0.000 0.332 150 Y C -0.900 175.161 175.900 0.269 0.000 1.221 150 Y CA -2.715 55.467 58.100 0.136 0.000 1.059 150 Y CB 1.185 39.637 38.460 -0.012 0.000 1.298 150 Y HN 1.035 nan 8.280 nan 0.000 0.459 151 F N 1.626 121.781 119.950 0.341 0.000 2.767 151 F HA 0.599 5.125 4.527 -0.001 0.000 0.317 151 F C -3.260 172.766 175.800 0.377 0.000 1.119 151 F CA -1.592 56.561 58.000 0.255 0.000 0.971 151 F CB 1.745 40.760 39.000 0.026 0.000 1.251 151 F HN 0.501 nan 8.300 nan 0.000 0.450 152 P HA 0.352 nan 4.420 nan 0.000 0.314 152 P C -1.071 176.295 177.300 0.110 0.000 1.306 152 P CA -0.267 62.553 63.100 -0.467 0.000 0.782 152 P CB 1.694 33.177 31.700 -0.361 0.000 1.337 153 E N -0.074 120.134 120.200 0.014 0.000 2.342 153 E HA 0.328 4.676 4.350 -0.003 0.000 0.257 153 E C -1.866 174.797 176.600 0.105 0.000 1.150 153 E CA -1.207 55.245 56.400 0.087 0.000 0.926 153 E CB 0.216 29.869 29.700 -0.079 0.000 1.074 153 E HN 0.449 nan 8.360 nan 0.000 0.449 154 P HA 0.350 nan 4.420 nan 0.000 0.310 154 P C -1.218 176.091 177.300 0.016 0.000 1.292 154 P CA -0.561 62.565 63.100 0.042 0.000 0.861 154 P CB 1.394 33.098 31.700 0.006 0.000 1.337 155 V N -3.813 116.044 119.914 -0.094 0.000 2.876 155 V HA 0.822 4.940 4.120 -0.003 0.000 0.312 155 V C -0.555 175.468 176.094 -0.117 0.000 1.085 155 V CA -0.764 61.415 62.300 -0.202 0.000 0.945 155 V CB 1.262 32.765 31.823 -0.533 0.000 1.017 155 V HN 0.726 nan 8.190 nan 0.000 0.428 156 T N -0.155 114.336 114.554 -0.105 0.000 3.009 156 T HA 0.623 4.971 4.350 -0.003 0.000 0.346 156 T C -0.512 174.131 174.700 -0.095 0.000 1.092 156 T CA -0.539 61.516 62.100 -0.075 0.000 1.080 156 T CB 0.668 69.508 68.868 -0.046 0.000 1.037 156 T HN 0.794 nan 8.240 nan 0.000 0.487 157 V N 4.265 124.126 119.914 -0.090 0.000 2.488 157 V HA 0.627 4.745 4.120 -0.003 0.000 0.277 157 V C 1.056 177.082 176.094 -0.113 0.000 1.046 157 V CA -0.249 61.961 62.300 -0.151 0.000 0.986 157 V CB 0.452 32.225 31.823 -0.084 0.000 0.989 157 V HN 1.132 nan 8.190 nan 0.000 0.475 158 T N 0.885 115.300 114.554 -0.233 0.000 2.831 158 T HA 0.726 5.075 4.350 -0.003 0.000 0.287 158 T C -1.590 172.916 174.700 -0.322 0.000 1.070 158 T CA -0.823 61.228 62.100 -0.082 0.000 1.010 158 T CB 1.855 70.707 68.868 -0.027 0.000 1.264 158 T HN 0.436 nan 8.240 nan 0.000 0.532 159 W N 1.162 122.450 121.300 -0.020 0.000 2.554 159 W HA 0.584 5.241 4.660 -0.005 0.000 0.324 159 W C -0.083 176.429 176.519 -0.012 0.000 1.018 159 W CA -0.717 56.616 57.345 -0.020 0.000 1.243 159 W CB 0.425 29.866 29.460 -0.032 0.000 1.345 159 W HN 0.867 nan 8.180 nan 0.000 0.441 160 N N 2.202 120.973 118.700 0.119 0.000 2.758 160 N HA -0.238 4.501 4.740 -0.003 0.000 0.248 160 N C 0.271 175.811 175.510 0.050 0.000 1.076 160 N CA 1.375 54.473 53.050 0.081 0.000 0.696 160 N CB -1.531 37.024 38.487 0.114 0.000 0.979 160 N HN 0.582 nan 8.380 nan 0.000 0.550 161 S N -2.832 112.878 115.700 0.016 0.000 3.490 161 S HA -0.176 4.292 4.470 -0.003 0.000 0.301 161 S C 1.234 175.848 174.600 0.023 0.000 1.233 161 S CA 2.065 60.269 58.200 0.006 0.000 0.914 161 S CB -1.252 61.951 63.200 0.004 0.000 1.047 161 S HN 1.434 nan 8.310 nan 0.000 0.602 162 G N -0.194 108.634 108.800 0.046 0.000 1.828 162 G HA2 0.018 3.977 3.960 -0.003 0.000 0.128 162 G HA3 0.018 3.977 3.960 -0.003 0.000 0.128 162 G C 0.590 175.535 174.900 0.076 0.000 2.299 162 G CA 0.893 46.026 45.100 0.055 0.000 1.389 162 G HN 1.441 nan 8.290 nan 0.000 0.437 163 S N 0.398 116.133 115.700 0.059 0.000 3.746 163 S HA -0.334 4.134 4.470 -0.003 0.000 0.538 163 S C 1.248 175.882 174.600 0.057 0.000 0.922 163 S CA 2.111 60.345 58.200 0.056 0.000 3.394 163 S CB -1.363 61.879 63.200 0.070 0.000 2.350 163 S HN 1.322 nan 8.310 nan 0.000 0.497 164 L N 1.529 122.797 121.223 0.076 0.000 2.660 164 L HA 0.026 4.365 4.340 -0.003 0.000 0.272 164 L C 1.112 178.000 176.870 0.029 0.000 1.194 164 L CA 0.291 55.150 54.840 0.033 0.000 0.945 164 L CB 0.453 42.524 42.059 0.019 0.000 1.212 164 L HN 0.457 nan 8.230 nan 0.000 0.490 165 S N 0.516 116.204 115.700 -0.020 0.000 2.891 165 S HA 0.021 4.489 4.470 -0.003 0.000 0.247 165 S C 0.510 175.071 174.600 -0.065 0.000 1.063 165 S CA -0.125 58.068 58.200 -0.010 0.000 0.857 165 S CB 0.683 63.883 63.200 0.001 0.000 0.800 165 S HN 0.614 nan 8.310 nan 0.000 0.540 166 S N 0.011 115.656 115.700 -0.091 0.000 2.462 166 S HA 0.567 5.035 4.470 -0.003 0.000 0.294 166 S C 0.581 175.066 174.600 -0.192 0.000 1.144 166 S CA 0.355 58.480 58.200 -0.126 0.000 1.088 166 S CB 0.971 64.116 63.200 -0.091 0.000 1.009 166 S HN 0.755 nan 8.310 nan 0.000 0.484 167 G N 2.849 111.490 108.800 -0.264 0.000 2.485 167 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.181 167 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.181 167 G C -0.405 174.206 174.900 -0.481 0.000 0.999 167 G CA 0.026 44.919 45.100 -0.344 0.000 0.721 167 G HN 0.938 nan 8.290 nan 0.000 0.486 168 V N 0.656 120.326 119.914 -0.407 0.000 2.472 168 V HA 0.632 4.750 4.120 -0.003 0.000 0.290 168 V C 0.346 176.316 176.094 -0.207 0.000 1.037 168 V CA -0.461 61.630 62.300 -0.348 0.000 0.908 168 V CB 1.490 33.176 31.823 -0.228 0.000 0.985 168 V HN 0.375 nan 8.190 nan 0.000 0.454 169 H N 0.693 119.670 119.070 -0.155 0.000 2.637 169 H HA 0.176 4.728 4.556 -0.006 0.000 0.245 169 H C 0.247 175.351 175.328 -0.374 0.000 1.190 169 H CA -0.514 55.344 56.048 -0.316 0.000 0.934 169 H CB 0.746 30.284 29.762 -0.374 0.000 1.950 169 H HN 0.697 nan 8.280 nan 0.000 0.614 170 T N 2.124 116.709 114.554 0.051 0.000 2.466 170 T HA -0.165 4.183 4.350 -0.003 0.000 0.234 170 T C 0.225 174.941 174.700 0.027 0.000 1.069 170 T CA 0.935 63.124 62.100 0.148 0.000 1.271 170 T CB -0.598 68.358 68.868 0.147 0.000 1.048 170 T HN 0.149 nan 8.240 nan 0.000 0.487 171 F N 4.686 124.683 119.950 0.078 0.000 2.284 171 F HA 0.457 4.986 4.527 0.003 0.000 0.297 171 F C -1.669 174.145 175.800 0.023 0.000 1.215 171 F CA -2.160 55.864 58.000 0.040 0.000 1.120 171 F CB 0.091 39.114 39.000 0.039 0.000 1.426 171 F HN 0.287 nan 8.300 nan 0.000 0.514 172 P HA 0.432 nan 4.420 nan 0.000 0.304 172 P C -1.348 175.991 177.300 0.065 0.000 1.365 172 P CA -0.548 62.603 63.100 0.085 0.000 0.935 172 P CB 1.602 33.333 31.700 0.053 0.000 1.091 173 A N 2.491 125.305 122.820 -0.010 0.000 2.387 173 A HA 0.470 4.788 4.320 -0.003 0.000 0.251 173 A C -0.203 177.388 177.584 0.010 0.000 1.113 173 A CA 0.234 52.252 52.037 -0.032 0.000 0.794 173 A CB -0.028 18.780 19.000 -0.320 0.000 1.069 173 A HN 0.386 nan 8.150 nan 0.000 0.506 174 V N -0.441 119.560 119.914 0.146 0.000 2.971 174 V HA 0.427 4.545 4.120 -0.003 0.000 0.309 174 V C -0.951 175.395 176.094 0.420 0.000 1.130 174 V CA -0.487 61.948 62.300 0.225 0.000 0.964 174 V CB 1.699 33.594 31.823 0.121 0.000 1.029 174 V HN 0.868 nan 8.190 nan 0.000 0.427 175 L N 3.328 124.732 121.223 0.303 0.000 2.321 175 L HA 0.564 4.902 4.340 -0.003 0.000 0.272 175 L C -0.164 176.684 176.870 -0.038 0.000 1.050 175 L CA 0.453 55.292 54.840 -0.002 0.000 0.893 175 L CB 0.841 42.836 42.059 -0.105 0.000 1.272 175 L HN 0.838 nan 8.230 nan 0.000 0.435 176 Q N 3.529 123.302 119.800 -0.044 0.000 2.508 176 Q HA 0.531 4.869 4.340 -0.003 0.000 0.247 176 Q C -1.012 174.953 176.000 -0.059 0.000 1.047 176 Q CA -0.291 55.491 55.803 -0.036 0.000 0.783 176 Q CB 0.596 29.328 28.738 -0.009 0.000 1.172 176 Q HN 0.785 nan 8.270 nan 0.000 0.515 177 S N 3.186 118.839 115.700 -0.079 0.000 3.828 177 S HA -0.093 4.376 4.470 -0.003 0.000 0.722 177 S C -0.511 174.010 174.600 -0.131 0.000 0.508 177 S CA 0.216 58.364 58.200 -0.086 0.000 1.434 177 S CB -1.072 62.093 63.200 -0.059 0.000 0.825 177 S HN 1.041 nan 8.310 nan 0.000 1.023 178 D N 0.474 120.775 120.400 -0.165 0.000 2.861 178 D HA -0.134 4.504 4.640 -0.003 0.000 0.216 178 D C -0.222 175.922 176.300 -0.261 0.000 1.220 178 D CA 1.781 55.636 54.000 -0.241 0.000 0.602 178 D CB -0.534 40.126 40.800 -0.233 0.000 1.007 178 D HN 0.646 nan 8.370 nan 0.000 0.400 179 L N -0.375 120.702 121.223 -0.243 0.000 2.700 179 L HA 0.268 4.607 4.340 -0.003 0.000 0.255 179 L C -1.106 175.601 176.870 -0.272 0.000 0.933 179 L CA -0.939 53.788 54.840 -0.187 0.000 0.920 179 L CB 1.251 43.254 42.059 -0.092 0.000 1.472 179 L HN -0.212 nan 8.230 nan 0.000 0.426 180 Y N 0.843 120.967 120.300 -0.294 0.000 2.334 180 Y HA 0.682 5.233 4.550 0.000 0.000 0.328 180 Y C 0.303 176.026 175.900 -0.295 0.000 1.130 180 Y CA -0.623 57.131 58.100 -0.577 0.000 1.163 180 Y CB 2.127 39.822 38.460 -1.274 0.000 1.207 180 Y HN 0.388 nan 8.280 nan 0.000 0.471 181 T N 4.913 119.555 114.554 0.146 0.000 2.893 181 T HA 0.773 5.121 4.350 -0.003 0.000 0.291 181 T C -1.343 173.511 174.700 0.256 0.000 1.028 181 T CA -0.794 61.447 62.100 0.234 0.000 0.995 181 T CB 1.771 70.726 68.868 0.145 0.000 1.051 181 T HN 0.601 nan 8.240 nan 0.000 0.470 182 L N 1.180 122.545 121.223 0.237 0.000 2.731 182 L HA 0.673 5.011 4.340 -0.003 0.000 0.256 182 L C -1.102 175.841 176.870 0.121 0.000 0.947 182 L CA -0.478 54.460 54.840 0.164 0.000 0.914 182 L CB 1.629 43.792 42.059 0.174 0.000 1.470 182 L HN 0.858 nan 8.230 nan 0.000 0.421 183 S N 1.580 117.351 115.700 0.119 0.000 2.823 183 S HA 0.958 5.427 4.470 -0.003 0.000 0.316 183 S C -0.467 174.286 174.600 0.254 0.000 1.116 183 S CA -0.191 58.082 58.200 0.122 0.000 0.911 183 S CB 1.660 64.847 63.200 -0.022 0.000 1.276 183 S HN 1.162 nan 8.310 nan 0.000 0.565 184 S N -0.158 115.739 115.700 0.328 0.000 2.608 184 S HA 0.601 5.069 4.470 -0.003 0.000 0.285 184 S C -1.678 173.192 174.600 0.450 0.000 1.108 184 S CA -0.208 58.280 58.200 0.479 0.000 0.858 184 S CB 0.662 64.129 63.200 0.445 0.000 1.077 184 S HN 1.848 nan 8.310 nan 0.000 0.450 185 S N 2.056 117.953 115.700 0.327 0.000 2.540 185 S HA 0.872 5.340 4.470 -0.003 0.000 0.275 185 S C -0.114 174.288 174.600 -0.329 0.000 1.123 185 S CA -0.195 58.039 58.200 0.056 0.000 0.907 185 S CB 0.976 64.250 63.200 0.123 0.000 1.081 185 S HN 1.694 nan 8.310 nan 0.000 0.476 186 V N -0.304 119.232 119.914 -0.630 0.000 3.770 186 V HA 0.931 5.049 4.120 -0.003 0.000 0.288 186 V C -0.230 175.559 176.094 -0.508 0.000 1.291 186 V CA -0.892 60.938 62.300 -0.784 0.000 0.948 186 V CB 0.971 32.014 31.823 -1.299 0.000 1.269 186 V HN 1.036 nan 8.190 nan 0.000 0.469 187 T N 0.705 114.991 114.554 -0.448 0.000 4.328 187 T HA 0.499 4.848 4.350 -0.003 0.000 0.356 187 T C -0.762 173.790 174.700 -0.246 0.000 0.889 187 T CA -0.044 61.873 62.100 -0.306 0.000 0.998 187 T CB 0.950 69.668 68.868 -0.250 0.000 1.122 187 T HN 1.250 nan 8.240 nan 0.000 0.467 188 V N 1.154 120.938 119.914 -0.217 0.000 3.229 188 V HA 0.964 5.083 4.120 -0.003 0.000 0.310 188 V C -3.028 173.027 176.094 -0.064 0.000 1.206 188 V CA -3.210 59.015 62.300 -0.124 0.000 1.051 188 V CB 1.743 33.510 31.823 -0.093 0.000 1.183 188 V HN 0.443 nan 8.190 nan 0.000 0.466 189 P HA 0.343 nan 4.420 nan 0.000 0.297 189 P C 0.718 178.062 177.300 0.073 0.000 1.331 189 P CA -0.156 62.957 63.100 0.021 0.000 0.803 189 P CB 1.467 33.176 31.700 0.016 0.000 0.929 190 S N 1.655 117.406 115.700 0.085 0.000 2.444 190 S HA -0.255 4.214 4.470 -0.003 0.000 0.244 190 S C 1.713 176.387 174.600 0.123 0.000 1.025 190 S CA 1.951 60.237 58.200 0.143 0.000 0.995 190 S CB -1.339 61.921 63.200 0.099 0.000 0.781 190 S HN 0.527 nan 8.310 nan 0.000 0.496 191 S N 2.680 118.427 115.700 0.079 0.000 2.338 191 S HA -0.186 4.283 4.470 -0.003 0.000 0.218 191 S C 2.266 176.908 174.600 0.070 0.000 1.032 191 S CA 1.515 59.749 58.200 0.057 0.000 0.999 191 S CB -1.921 61.302 63.200 0.038 0.000 0.905 191 S HN 0.830 nan 8.310 nan 0.000 0.439 192 T N -1.337 113.269 114.554 0.087 0.000 2.570 192 T HA -0.229 4.119 4.350 -0.003 0.000 0.266 192 T C 0.460 175.263 174.700 0.172 0.000 1.071 192 T CA 1.047 63.213 62.100 0.109 0.000 1.172 192 T CB -1.127 67.802 68.868 0.102 0.000 0.864 192 T HN 0.592 nan 8.240 nan 0.000 0.421 193 W N 4.137 125.439 121.300 0.004 0.000 2.365 193 W HA 0.470 5.130 4.660 -0.000 0.000 0.316 193 W C -1.988 174.536 176.519 0.010 0.000 1.164 193 W CA -2.408 54.943 57.345 0.010 0.000 1.204 193 W CB 1.599 31.065 29.460 0.010 0.000 1.213 193 W HN 0.115 nan 8.180 nan 0.000 0.539 194 P HA -0.016 nan 4.420 nan 0.000 0.261 194 P C 0.559 177.631 177.300 -0.379 0.000 1.268 194 P CA 0.449 62.749 63.100 -1.333 0.000 0.833 194 P CB 0.471 31.210 31.700 -1.602 0.000 1.231 195 S N 0.724 116.317 115.700 -0.180 0.000 2.650 195 S HA -0.078 4.390 4.470 -0.003 0.000 0.256 195 S C 0.767 175.369 174.600 0.004 0.000 0.975 195 S CA 1.019 59.182 58.200 -0.062 0.000 0.972 195 S CB -0.618 62.564 63.200 -0.030 0.000 0.758 195 S HN 0.217 nan 8.310 nan 0.000 0.542 196 E N 0.973 121.204 120.200 0.052 0.000 3.990 196 E HA 0.058 4.406 4.350 -0.003 0.000 0.246 196 E C -0.322 176.369 176.600 0.152 0.000 1.179 196 E CA -0.102 56.356 56.400 0.098 0.000 1.287 196 E CB 0.159 29.922 29.700 0.106 0.000 1.241 196 E HN 0.450 nan 8.360 nan 0.000 0.406 197 T N -1.961 112.672 114.554 0.133 0.000 2.185 197 T HA -0.188 4.160 4.350 -0.003 0.000 0.542 197 T C 0.155 174.972 174.700 0.196 0.000 0.855 197 T CA 0.246 62.438 62.100 0.153 0.000 2.915 197 T CB -1.574 67.347 68.868 0.088 0.000 1.678 197 T HN 0.006 nan 8.240 nan 0.000 0.387 198 V N 5.446 125.530 119.914 0.283 0.000 2.294 198 V HA 0.539 4.658 4.120 -0.003 0.000 0.272 198 V C 1.071 177.296 176.094 0.218 0.000 1.027 198 V CA -0.074 62.372 62.300 0.244 0.000 0.823 198 V CB 1.247 33.191 31.823 0.201 0.000 1.030 198 V HN 1.087 nan 8.190 nan 0.000 0.457 199 T N 1.819 116.465 114.554 0.153 0.000 2.753 199 T HA 0.393 4.742 4.350 -0.003 0.000 0.297 199 T C 0.111 174.771 174.700 -0.068 0.000 0.981 199 T CA -0.706 61.428 62.100 0.058 0.000 0.956 199 T CB 0.339 69.228 68.868 0.034 0.000 0.936 199 T HN 0.751 nan 8.240 nan 0.000 0.463 200 c N 3.234 121.659 118.600 -0.292 0.000 2.604 200 c HA 0.609 5.178 4.570 -0.003 0.000 0.396 200 c C 0.185 173.957 174.090 -0.530 0.000 1.282 200 c CA -1.090 54.722 56.329 -0.861 0.000 2.292 200 c CB -0.468 41.135 42.510 -1.512 0.000 2.633 200 c HN 0.849 nan 8.230 nan 0.000 0.620 201 N N 1.122 119.483 118.700 -0.566 0.000 2.524 201 N HA 0.485 5.223 4.740 -0.003 0.000 0.261 201 N C -1.091 174.255 175.510 -0.275 0.000 0.998 201 N CA -0.147 52.712 53.050 -0.318 0.000 0.915 201 N CB 1.908 40.268 38.487 -0.212 0.000 1.187 201 N HN 0.805 nan 8.380 nan 0.000 0.507 202 V N 1.102 120.883 119.914 -0.221 0.000 2.495 202 V HA 0.921 5.040 4.120 -0.003 0.000 0.298 202 V C -0.901 175.111 176.094 -0.136 0.000 1.031 202 V CA -0.513 61.673 62.300 -0.189 0.000 0.871 202 V CB 1.241 32.943 31.823 -0.202 0.000 0.988 202 V HN 0.680 nan 8.190 nan 0.000 0.432 203 A N 4.457 127.211 122.820 -0.110 0.000 2.422 203 A HA 0.617 4.935 4.320 -0.003 0.000 0.302 203 A C -0.960 176.617 177.584 -0.012 0.000 1.041 203 A CA -0.567 51.438 52.037 -0.055 0.000 0.708 203 A CB 1.109 20.082 19.000 -0.045 0.000 1.257 203 A HN 1.194 nan 8.150 nan 0.000 0.414 204 H N 5.246 124.253 119.070 -0.106 0.000 2.572 204 H HA 0.256 4.810 4.556 -0.003 0.000 0.248 204 H C -1.518 173.782 175.328 -0.047 0.000 1.397 204 H CA -2.255 53.738 56.048 -0.093 0.000 1.319 204 H CB 0.874 30.585 29.762 -0.085 0.000 1.452 204 H HN 0.508 nan 8.280 nan 0.000 0.535 205 P HA -0.388 nan 4.420 nan 0.000 0.230 205 P C 1.357 178.581 177.300 -0.127 0.000 1.150 205 P CA 2.265 65.376 63.100 0.019 0.000 0.933 205 P CB 0.226 31.957 31.700 0.052 0.000 0.785 206 A N 0.736 123.357 122.820 -0.331 0.000 1.851 206 A HA -0.166 4.153 4.320 -0.003 0.000 0.216 206 A C 2.137 179.505 177.584 -0.361 0.000 1.195 206 A CA 2.768 54.545 52.037 -0.434 0.000 0.622 206 A CB -1.574 17.111 19.000 -0.524 0.000 0.831 206 A HN 0.446 nan 8.150 nan 0.000 0.444 207 S N -0.165 115.255 115.700 -0.466 0.000 2.859 207 S HA 0.282 4.751 4.470 -0.003 0.000 0.245 207 S C 0.384 174.915 174.600 -0.115 0.000 1.008 207 S CA 0.478 58.559 58.200 -0.198 0.000 1.089 207 S CB -0.881 62.241 63.200 -0.129 0.000 0.798 207 S HN 0.794 nan 8.310 nan 0.000 0.477 208 S N 1.003 116.634 115.700 -0.115 0.000 3.410 208 S HA -0.164 4.304 4.470 -0.003 0.000 0.369 208 S C 0.623 175.194 174.600 -0.049 0.000 0.961 208 S CA 1.027 59.185 58.200 -0.069 0.000 1.248 208 S CB -2.263 60.904 63.200 -0.054 0.000 0.914 208 S HN 0.815 nan 8.310 nan 0.000 0.497 209 T N 0.860 115.392 114.554 -0.036 0.000 2.833 209 T HA 0.646 4.994 4.350 -0.003 0.000 0.292 209 T C 0.570 175.258 174.700 -0.022 0.000 1.031 209 T CA -0.733 61.357 62.100 -0.016 0.000 0.937 209 T CB 0.791 69.663 68.868 0.007 0.000 1.256 209 T HN 0.396 nan 8.240 nan 0.000 0.551 210 K N 1.069 121.450 120.400 -0.032 0.000 2.286 210 K HA 0.150 4.468 4.320 -0.003 0.000 0.257 210 K C -1.239 175.327 176.600 -0.057 0.000 1.719 210 K CA -0.168 56.091 56.287 -0.047 0.000 0.795 210 K CB 0.102 32.579 32.500 -0.039 0.000 1.402 210 K HN 0.456 nan 8.250 nan 0.000 0.401 211 V N 1.967 121.838 119.914 -0.071 0.000 2.488 211 V HA 0.431 4.549 4.120 -0.003 0.000 0.277 211 V C -0.734 175.298 176.094 -0.103 0.000 1.046 211 V CA 0.410 62.661 62.300 -0.080 0.000 0.986 211 V CB 1.090 32.858 31.823 -0.091 0.000 0.989 211 V HN 0.457 nan 8.190 nan 0.000 0.475 212 D N 5.812 126.159 120.400 -0.089 0.000 2.438 212 D HA 0.309 4.948 4.640 -0.003 0.000 0.257 212 D C -0.723 175.532 176.300 -0.075 0.000 1.148 212 D CA -0.417 53.524 54.000 -0.098 0.000 0.902 212 D CB 1.691 42.450 40.800 -0.068 0.000 1.062 212 D HN 0.543 nan 8.370 nan 0.000 0.518 213 K N 1.881 122.224 120.400 -0.095 0.000 2.307 213 K HA 0.159 4.477 4.320 -0.003 0.000 0.263 213 K C -0.387 176.196 176.600 -0.030 0.000 0.973 213 K CA -0.784 55.470 56.287 -0.055 0.000 0.846 213 K CB 1.258 33.719 32.500 -0.065 0.000 1.100 213 K HN 0.056 nan 8.250 nan 0.000 0.438 214 K N 6.314 126.725 120.400 0.018 0.000 2.349 214 K HA 0.127 4.445 4.320 -0.003 0.000 0.289 214 K C -0.199 176.477 176.600 0.126 0.000 1.064 214 K CA -0.247 56.086 56.287 0.077 0.000 0.947 214 K CB 0.315 32.861 32.500 0.075 0.000 1.007 214 K HN 0.714 nan 8.250 nan 0.000 0.478 215 I N 6.153 126.833 120.570 0.183 0.000 2.856 215 I HA -0.064 4.105 4.170 -0.003 0.000 0.312 215 I C -0.184 176.140 176.117 0.346 0.000 1.186 215 I CA 0.112 61.558 61.300 0.243 0.000 2.036 215 I CB -0.264 37.871 38.000 0.224 0.000 1.589 215 I HN 0.353 nan 8.210 nan 0.000 0.968 216 V N 8.056 128.106 119.914 0.226 0.000 2.530 216 V HA 0.140 4.258 4.120 -0.003 0.000 0.282 216 V C -1.517 174.696 176.094 0.198 0.000 1.048 216 V CA -1.283 61.127 62.300 0.183 0.000 0.997 216 V CB 0.548 32.426 31.823 0.092 0.000 0.987 216 V HN 0.522 nan 8.190 nan 0.000 0.477 217 P HA -0.007 nan 4.420 nan 0.000 0.274 217 P C 0.142 177.486 177.300 0.073 0.000 1.224 217 P CA 0.178 63.307 63.100 0.048 0.000 0.803 217 P CB 0.386 31.979 31.700 -0.179 0.000 0.876 218 R N 0.000 120.545 120.500 0.075 0.000 2.786 218 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 218 R CA 0.000 56.135 56.100 0.057 0.000 0.921 218 R CB 0.000 30.342 30.300 0.070 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535